data_6Sn_kji150010_fa
_audit_creation_date              2015-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number            2014/6
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C48 H68 P2 Sn'
_chemical_formula_sum             'C48 H68 P2 Sn'
_chemical_formula_weight          825.65
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C48 H34 P2 Sn1'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn' 'Sn' -0.6537 1.4246
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/c 1'
_space_group_name_Hall            '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                    13.9682(3)
_cell_length_b                    17.3921(3)
_cell_length_c                    18.5886(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90.5139(18)
_cell_angle_gamma                 90
_cell_volume                      4515.67(15)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     8010
_cell_measurement_temperature     150.00(10)
_cell_measurement_theta_max       28.0150
_cell_measurement_theta_min       3.3110
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.667
_exptl_absorpt_correction_T_max   0.983
_exptl_absorpt_correction_T_min   0.885
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             black
_exptl_crystal_colour_primary     black
_exptl_crystal_density_diffrn     1.214
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              1744
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.03
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0688
_diffrn_reflns_av_unetI/netI      0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_number             33747
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full         25.000
_diffrn_reflns_theta_max          25.350
_diffrn_reflns_theta_min          2.891
_diffrn_ambient_temperature       150.00(10)
_diffrn_detector_area_resol_mean  10.3968
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00   69.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.0633   19.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -90.00    0.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.0633  -19.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   21.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0008  -99.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   34.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0008   77.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   52.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0008  -99.0000   30.0000 56
;
_diffrn_measurement_device_type   'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       0.0331647000
_diffrn_orient_matrix_UB_12       0.0291369000
_diffrn_orient_matrix_UB_13       0.0098009000
_diffrn_orient_matrix_UB_21       -0.0360039000
_diffrn_orient_matrix_UB_22       0.0188050000
_diffrn_orient_matrix_UB_23       0.0201222000
_diffrn_orient_matrix_UB_31       0.0135063000
_diffrn_orient_matrix_UB_32       -0.0214657000
_diffrn_orient_matrix_UB_33       0.0309059000
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 5966
_reflns_number_total              8259
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      25.30
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution     'XT (Sheldrick, 2015)'
_refine_diff_density_max          0.474
_refine_diff_density_min          -0.467
_refine_diff_density_rms          0.072
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    0.989
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      476
_refine_ls_number_reflns          8259
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0707
_refine_ls_R_factor_gt            0.0404
_refine_ls_restrained_S_all       0.989
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0226P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0625
_refine_ls_wR_factor_ref          0.0690
_refine_special_details
;
The diffraction limit given by the instrument 
software was 0.83 angstroms. A resolution threshold 
has been applied accordingly.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C19(H19), C22(H22), C31(H31), C34(H34), C43(H43), C46(H46)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28),
 C29(H29), C39(H39), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Sn1 Sn 0.68561(2) 0.48628(2) 0.30216(2) 0.02349(7) Uani 1 1 d . . . . .
 P1 P 0.84868(5) 0.52227(4) 0.26914(4) 0.02032(17) Uani 1 1 d . . . . .
 P2 P 0.65424(5) 0.35401(4) 0.24425(4) 0.01877(18) Uani 1 1 d . . . . .
 C1 C 0.85709(19) 0.62761(16) 0.27812(15) 0.0199(7) Uani 1 1 d . . . . .
 C2 C 0.8667(2) 0.66311(17) 0.34630(16) 0.0245(7) Uani 1 1 d . . . . .
 C3 C 0.8824(2) 0.74192(18) 0.34871(19) 0.0341(9) Uani 1 1 d . . . . .
 H3 H 0.8878 0.7658 0.3933 0.041 Uiso 1 1 calc R . . . .
 C4 C 0.8902(2) 0.78577(18) 0.28763(19) 0.0382(9) Uani 1 1 d . . . . .
 H4 H 0.9047 0.8379 0.2909 0.046 Uiso 1 1 calc R . . . .
 C5 C 0.8762(2) 0.75154(17) 0.22139(18) 0.0312(8) Uani 1 1 d . . . . .
 H5 H 0.8787 0.7816 0.1801 0.037 Uiso 1 1 calc R . . . .
 C6 C 0.8584(2) 0.67316(16) 0.21501(15) 0.0211(7) Uani 1 1 d . . . . .
 C7 C 0.8591(2) 0.61957(19) 0.41705(16) 0.0329(8) Uani 1 1 d . . . . .
 H7 H 0.8599 0.5645 0.4059 0.039 Uiso 1 1 calc R . . . .
 C8 C 0.7643(3) 0.6374(2) 0.45386(19) 0.0562(11) Uani 1 1 d . . . . .
 H8A H 0.7616 0.6911 0.4653 0.084 Uiso 1 1 calc GR . . . .
 H8B H 0.7597 0.6077 0.4973 0.084 Uiso 1 1 calc GR . . . .
 H8C H 0.7122 0.6244 0.4222 0.084 Uiso 1 1 calc GR . . . .
 C9 C 0.9426(2) 0.6358(2) 0.46895(17) 0.0429(9) Uani 1 1 d . . . . .
 H9A H 1.0021 0.6264 0.4450 0.064 Uiso 1 1 calc GR . . . .
 H9B H 0.9379 0.6028 0.5101 0.064 Uiso 1 1 calc GR . . . .
 H9C H 0.9402 0.6885 0.4842 0.064 Uiso 1 1 calc GR . . . .
 C10 C 0.8374(2) 0.64159(16) 0.14036(15) 0.0245(7) Uani 1 1 d . . . . .
 H10 H 0.8271 0.5861 0.1453 0.029 Uiso 1 1 calc R . . . .
 C11 C 0.9203(2) 0.65261(19) 0.08933(18) 0.0402(9) Uani 1 1 d . . . . .
 H11A H 0.9313 0.7066 0.0822 0.060 Uiso 1 1 calc GR . . . .
 H11B H 0.9054 0.6288 0.0440 0.060 Uiso 1 1 calc GR . . . .
 H11C H 0.9769 0.6294 0.1095 0.060 Uiso 1 1 calc GR . . . .
 C12 C 0.7448(2) 0.67626(19) 0.10977(18) 0.0426(9) Uani 1 1 d . . . . .
 H12A H 0.6930 0.6658 0.1419 0.064 Uiso 1 1 calc GR . . . .
 H12B H 0.7310 0.6539 0.0636 0.064 Uiso 1 1 calc GR . . . .
 H12C H 0.7523 0.7308 0.1046 0.064 Uiso 1 1 calc GR . . . .
 C13 C 0.95091(19) 0.49454(14) 0.21247(14) 0.0176(6) Uani 1 1 d . . . . .
 C14 C 0.9383(2) 0.45396(15) 0.14689(15) 0.0190(7) Uani 1 1 d . . . . .
 C15 C 1.0172(2) 0.44442(16) 0.10293(15) 0.0246(7) Uani 1 1 d . . . . .
 H15 H 1.0094 0.4191 0.0592 0.029 Uiso 1 1 calc R . . . .
 C16 C 1.1064(2) 0.47115(16) 0.12186(16) 0.0292(8) Uani 1 1 d . . . . .
 H16 H 1.1575 0.4651 0.0907 0.035 Uiso 1 1 calc R . . . .
 C17 C 1.1197(2) 0.50690(16) 0.18718(15) 0.0252(7) Uani 1 1 d . . . . .
 H17 H 1.1805 0.5237 0.2004 0.030 Uiso 1 1 calc R . . . .
 C18 C 1.04356(19) 0.51850(15) 0.23392(14) 0.0197(6) Uani 1 1 d . . . . .
 C19 C 0.8443(2) 0.41837(15) 0.12330(15) 0.0228(7) Uani 1 1 d . . . . .
 H19 H 0.7954 0.4330 0.1582 0.027 Uiso 1 1 calc R . . . .
 C20 C 0.8523(2) 0.33063(16) 0.12329(17) 0.0334(8) Uani 1 1 d . . . . .
 H20A H 0.8976 0.3149 0.0876 0.050 Uiso 1 1 calc GR . . . .
 H20B H 0.7909 0.3086 0.1124 0.050 Uiso 1 1 calc GR . . . .
 H20C H 0.8735 0.3134 0.1698 0.050 Uiso 1 1 calc GR . . . .
 C21 C 0.8113(2) 0.44588(18) 0.04893(15) 0.0326(8) Uani 1 1 d . . . . .
 H21A H 0.8047 0.5008 0.0493 0.049 Uiso 1 1 calc GR . . . .
 H21B H 0.7507 0.4228 0.0372 0.049 Uiso 1 1 calc GR . . . .
 H21C H 0.8577 0.4313 0.0137 0.049 Uiso 1 1 calc GR . . . .
 C22 C 1.0662(2) 0.55465(16) 0.30666(16) 0.0243(7) Uani 1 1 d . . . . .
 H22 H 1.0063 0.5580 0.3335 0.029 Uiso 1 1 calc R . . . .
 C23 C 1.1059(2) 0.63642(17) 0.29861(18) 0.0354(8) Uani 1 1 d . . . . .
 H23A H 1.1652 0.6347 0.2730 0.053 Uiso 1 1 calc GR . . . .
 H23B H 1.1166 0.6583 0.3454 0.053 Uiso 1 1 calc GR . . . .
 H23C H 1.0606 0.6674 0.2724 0.053 Uiso 1 1 calc GR . . . .
 C24 C 1.1357(2) 0.50452(18) 0.35029(16) 0.0369(8) Uani 1 1 d . . . . .
 H24A H 1.1111 0.4531 0.3530 0.055 Uiso 1 1 calc GR . . . .
 H24B H 1.1426 0.5252 0.3979 0.055 Uiso 1 1 calc GR . . . .
 H24C H 1.1969 0.5039 0.3273 0.055 Uiso 1 1 calc GR . . . .
 C25 C 0.5236(2) 0.37303(15) 0.25121(15) 0.0185(7) Uani 1 1 d . . . . .
 C26 C 0.4729(2) 0.38909(16) 0.18629(16) 0.0242(7) Uani 1 1 d . . . . .
 C27 C 0.3746(2) 0.39855(18) 0.18842(19) 0.0360(9) Uani 1 1 d . . . . .
 H27 H 0.3414 0.4093 0.1460 0.043 Uiso 1 1 calc R . . . .
 C28 C 0.3247(2) 0.39252(18) 0.25146(19) 0.0357(8) Uani 1 1 d . . . . .
 H28 H 0.2583 0.3970 0.2512 0.043 Uiso 1 1 calc R . . . .
 C29 C 0.3734(2) 0.37979(17) 0.31498(17) 0.0291(8) Uani 1 1 d . . . . .
 H29 H 0.3396 0.3772 0.3578 0.035 Uiso 1 1 calc R . . . .
 C30 C 0.4727(2) 0.37064(15) 0.31649(15) 0.0196(7) Uani 1 1 d . . . . .
 C31 C 0.5240(2) 0.39851(18) 0.11512(16) 0.0348(8) Uani 1 1 d . . . . .
 H31 H 0.5824 0.3674 0.1174 0.042 Uiso 1 1 calc R . . . .
 C32 C 0.5539(3) 0.48184(19) 0.10393(17) 0.0452(9) Uani 1 1 d . . . . .
 H32A H 0.4980 0.5139 0.1016 0.068 Uiso 1 1 calc GR . . . .
 H32B H 0.5886 0.4862 0.0598 0.068 Uiso 1 1 calc GR . . . .
 H32C H 0.5941 0.4980 0.1433 0.068 Uiso 1 1 calc GR . . . .
 C33 C 0.4651(3) 0.3707(2) 0.05004(19) 0.0633(12) Uani 1 1 d . . . . .
 H33A H 0.4415 0.3198 0.0592 0.095 Uiso 1 1 calc GR . . . .
 H33B H 0.5049 0.3699 0.0082 0.095 Uiso 1 1 calc GR . . . .
 H33C H 0.4122 0.4049 0.0420 0.095 Uiso 1 1 calc GR . . . .
 C34 C 0.5194(2) 0.36042(15) 0.38999(15) 0.0220(7) Uani 1 1 d . . . . .
 H34 H 0.5889 0.3604 0.3829 0.026 Uiso 1 1 calc R . . . .
 C35 C 0.4936(2) 0.28429(17) 0.42570(16) 0.0323(8) Uani 1 1 d . . . . .
 H35A H 0.4260 0.2828 0.4344 0.048 Uiso 1 1 calc GR . . . .
 H35B H 0.5277 0.2796 0.4705 0.048 Uiso 1 1 calc GR . . . .
 H35C H 0.5108 0.2425 0.3946 0.048 Uiso 1 1 calc GR . . . .
 C36 C 0.4964(2) 0.42726(17) 0.44009(16) 0.0329(8) Uani 1 1 d . . . . .
 H36A H 0.5113 0.4749 0.4167 0.049 Uiso 1 1 calc GR . . . .
 H36B H 0.5338 0.4227 0.4834 0.049 Uiso 1 1 calc GR . . . .
 H36C H 0.4296 0.4262 0.4517 0.049 Uiso 1 1 calc GR . . . .
 C37 C 0.67097(19) 0.26504(15) 0.29847(15) 0.0186(7) Uani 1 1 d . . . . .
 C38 C 0.7302(2) 0.25914(16) 0.36044(15) 0.0217(7) Uani 1 1 d . . . . .
 C39 C 0.7365(2) 0.18928(17) 0.39595(16) 0.0295(8) Uani 1 1 d . . . . .
 H39 H 0.7749 0.1853 0.4369 0.035 Uiso 1 1 calc R . . . .
 C40 C 0.6869(2) 0.12529(17) 0.37188(17) 0.0315(8) Uani 1 1 d . . . . .
 H40 H 0.6902 0.0793 0.3974 0.038 Uiso 1 1 calc R . . . .
 C41 C 0.6328(2) 0.13012(16) 0.31030(17) 0.0281(8) Uani 1 1 d . . . . .
 H41 H 0.6011 0.0865 0.2936 0.034 Uiso 1 1 calc R . . . .
 C42 C 0.6241(2) 0.19844(16) 0.27204(15) 0.0217(7) Uani 1 1 d . . . . .
 C43 C 0.7897(2) 0.32546(17) 0.38862(16) 0.0277(8) Uani 1 1 d . . . . .
 H43 H 0.7577 0.3725 0.3720 0.033 Uiso 1 1 calc R . . . .
 C44 C 0.7952(3) 0.3309(2) 0.47037(18) 0.0575(11) Uani 1 1 d . . . . .
 H44A H 0.7318 0.3283 0.4898 0.086 Uiso 1 1 calc GR . . . .
 H44B H 0.8244 0.3788 0.4839 0.086 Uiso 1 1 calc GR . . . .
 H44C H 0.8328 0.2891 0.4889 0.086 Uiso 1 1 calc GR . . . .
 C45 C 0.8885(2) 0.3263(2) 0.3559(2) 0.0493(10) Uani 1 1 d . . . . .
 H45A H 0.9225 0.2807 0.3699 0.074 Uiso 1 1 calc GR . . . .
 H45B H 0.9229 0.3707 0.3725 0.074 Uiso 1 1 calc GR . . . .
 H45C H 0.8828 0.3280 0.3044 0.074 Uiso 1 1 calc GR . . . .
 C46 C 0.5647(2) 0.19702(17) 0.20301(16) 0.0294(8) Uani 1 1 d . . . . .
 H46 H 0.5712 0.2475 0.1801 0.035 Uiso 1 1 calc R . . . .
 C47 C 0.6027(3) 0.1366(2) 0.15004(18) 0.0513(11) Uani 1 1 d . . . . .
 H47A H 0.6692 0.1463 0.1410 0.077 Uiso 1 1 calc GR . . . .
 H47B H 0.5671 0.1397 0.1057 0.077 Uiso 1 1 calc GR . . . .
 H47C H 0.5955 0.0863 0.1704 0.077 Uiso 1 1 calc GR . . . .
 C48 C 0.4591(2) 0.1849(2) 0.2184(2) 0.0469(10) Uani 1 1 d . . . . .
 H48A H 0.4507 0.1366 0.2426 0.070 Uiso 1 1 calc GR . . . .
 H48B H 0.4236 0.1846 0.1740 0.070 Uiso 1 1 calc GR . . . .
 H48C H 0.4364 0.2258 0.2484 0.070 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Sn1 P1 2.4458(8) . ?
 Sn1 P2 2.5757(7) . ?
 P1 C1 1.843(3) . ?
 P1 C13 1.846(3) . ?
 P2 C25 1.860(3) . ?
 P2 C37 1.860(3) . ?
 C1 C2 1.415(4) . ?
 C1 C6 1.416(4) . ?
 C2 C3 1.389(4) . ?
 C2 C7 1.522(4) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.373(5) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.380(4) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.391(4) . ?
 C6 C10 1.519(4) . ?
 C7 H7 0.9800 . ?
 C7 C8 1.527(5) . ?
 C7 C9 1.534(4) . ?
 C8 H8A 0.9600 . ?
 C8 H8B 0.9600 . ?
 C8 H8C 0.9600 . ?
 C9 H9A 0.9600 . ?
 C9 H9B 0.9600 . ?
 C9 H9C 0.9600 . ?
 C10 H10 0.9800 . ?
 C10 C11 1.516(4) . ?
 C10 C12 1.532(4) . ?
 C11 H11A 0.9600 . ?
 C11 H11B 0.9600 . ?
 C11 H11C 0.9600 . ?
 C12 H12A 0.9600 . ?
 C12 H12B 0.9600 . ?
 C12 H12C 0.9600 . ?
 C13 C14 1.418(4) . ?
 C13 C18 1.414(4) . ?
 C14 C15 1.388(4) . ?
 C14 C19 1.512(4) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.373(4) . ?
 C16 H16 0.9300 . ?
 C16 C17 1.375(4) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.393(4) . ?
 C18 C22 1.522(4) . ?
 C19 H19 0.9800 . ?
 C19 C20 1.530(4) . ?
 C19 C21 1.530(4) . ?
 C20 H20A 0.9600 . ?
 C20 H20B 0.9600 . ?
 C20 H20C 0.9600 . ?
 C21 H21A 0.9600 . ?
 C21 H21B 0.9600 . ?
 C21 H21C 0.9600 . ?
 C22 H22 0.9800 . ?
 C22 C23 1.534(4) . ?
 C22 C24 1.531(4) . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C25 C26 1.422(4) . ?
 C25 C30 1.413(4) . ?
 C26 C27 1.385(4) . ?
 C26 C31 1.517(4) . ?
 C27 H27 0.9300 . ?
 C27 C28 1.373(5) . ?
 C28 H28 0.9300 . ?
 C28 C29 1.376(4) . ?
 C29 H29 0.9300 . ?
 C29 C30 1.396(4) . ?
 C30 C34 1.519(4) . ?
 C31 H31 0.9800 . ?
 C31 C32 1.523(4) . ?
 C31 C33 1.535(4) . ?
 C32 H32A 0.9600 . ?
 C32 H32B 0.9600 . ?
 C32 H32C 0.9600 . ?
 C33 H33A 0.9600 . ?
 C33 H33B 0.9600 . ?
 C33 H33C 0.9600 . ?
 C34 H34 0.9800 . ?
 C34 C35 1.526(4) . ?
 C34 C36 1.526(4) . ?
 C35 H35A 0.9600 . ?
 C35 H35B 0.9600 . ?
 C35 H35C 0.9600 . ?
 C36 H36A 0.9600 . ?
 C36 H36B 0.9600 . ?
 C36 H36C 0.9600 . ?
 C37 C38 1.416(4) . ?
 C37 C42 1.416(4) . ?
 C38 C39 1.385(4) . ?
 C38 C43 1.512(4) . ?
 C39 H39 0.9300 . ?
 C39 C40 1.383(4) . ?
 C40 H40 0.9300 . ?
 C40 C41 1.368(4) . ?
 C41 H41 0.9300 . ?
 C41 C42 1.390(4) . ?
 C42 C46 1.522(4) . ?
 C43 H43 0.9800 . ?
 C43 C44 1.524(4) . ?
 C43 C45 1.514(4) . ?
 C44 H44A 0.9600 . ?
 C44 H44B 0.9600 . ?
 C44 H44C 0.9600 . ?
 C45 H45A 0.9600 . ?
 C45 H45B 0.9600 . ?
 C45 H45C 0.9600 . ?
 C46 H46 0.9800 . ?
 C46 C47 1.537(4) . ?
 C46 C48 1.520(4) . ?
 C47 H47A 0.9600 . ?
 C47 H47B 0.9600 . ?
 C47 H47C 0.9600 . ?
 C48 H48A 0.9600 . ?
 C48 H48B 0.9600 . ?
 C48 H48C 0.9600 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P1 Sn1 P2 106.20(3) . . ?
 C1 P1 Sn1 106.88(9) . . ?
 C1 P1 C13 105.21(12) . . ?
 C13 P1 Sn1 143.44(9) . . ?
 C25 P2 Sn1 88.59(8) . . ?
 C25 P2 C37 103.22(12) . . ?
 C37 P2 Sn1 119.77(9) . . ?
 C2 C1 P1 121.3(2) . . ?
 C2 C1 C6 119.7(3) . . ?
 C6 C1 P1 118.8(2) . . ?
 C1 C2 C7 123.4(3) . . ?
 C3 C2 C1 118.2(3) . . ?
 C3 C2 C7 118.4(3) . . ?
 C2 C3 H3 118.8 . . ?
 C4 C3 C2 122.4(3) . . ?
 C4 C3 H3 118.8 . . ?
 C3 C4 H4 120.4 . . ?
 C3 C4 C5 119.1(3) . . ?
 C5 C4 H4 120.4 . . ?
 C4 C5 H5 119.2 . . ?
 C4 C5 C6 121.5(3) . . ?
 C6 C5 H5 119.2 . . ?
 C1 C6 C10 123.4(2) . . ?
 C5 C6 C1 118.8(3) . . ?
 C5 C6 C10 117.7(3) . . ?
 C2 C7 H7 107.7 . . ?
 C2 C7 C8 110.7(3) . . ?
 C2 C7 C9 113.1(3) . . ?
 C8 C7 H7 107.7 . . ?
 C8 C7 C9 109.8(3) . . ?
 C9 C7 H7 107.7 . . ?
 C7 C8 H8A 109.5 . . ?
 C7 C8 H8B 109.5 . . ?
 C7 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C7 C9 H9A 109.5 . . ?
 C7 C9 H9B 109.5 . . ?
 C7 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C6 C10 H10 107.3 . . ?
 C6 C10 C12 110.6(2) . . ?
 C11 C10 C6 112.6(2) . . ?
 C11 C10 H10 107.3 . . ?
 C11 C10 C12 111.4(3) . . ?
 C12 C10 H10 107.3 . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C10 C12 H12A 109.5 . . ?
 C10 C12 H12B 109.5 . . ?
 C10 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C14 C13 P1 122.0(2) . . ?
 C18 C13 P1 118.2(2) . . ?
 C18 C13 C14 119.7(2) . . ?
 C13 C14 C19 123.7(2) . . ?
 C15 C14 C13 118.2(3) . . ?
 C15 C14 C19 118.2(3) . . ?
 C14 C15 H15 118.9 . . ?
 C16 C15 C14 122.2(3) . . ?
 C16 C15 H15 118.9 . . ?
 C15 C16 H16 120.2 . . ?
 C15 C16 C17 119.6(3) . . ?
 C17 C16 H16 120.2 . . ?
 C16 C17 H17 119.4 . . ?
 C16 C17 C18 121.2(3) . . ?
 C18 C17 H17 119.4 . . ?
 C13 C18 C22 123.7(2) . . ?
 C17 C18 C13 118.9(3) . . ?
 C17 C18 C22 117.4(2) . . ?
 C14 C19 H19 108.1 . . ?
 C14 C19 C20 110.2(2) . . ?
 C14 C19 C21 112.8(2) . . ?
 C20 C19 H19 108.1 . . ?
 C20 C19 C21 109.5(2) . . ?
 C21 C19 H19 108.1 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C19 C21 H21A 109.5 . . ?
 C19 C21 H21B 109.5 . . ?
 C19 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C18 C22 H22 107.7 . . ?
 C18 C22 C23 111.6(2) . . ?
 C18 C22 C24 111.2(2) . . ?
 C23 C22 H22 107.7 . . ?
 C24 C22 H22 107.7 . . ?
 C24 C22 C23 110.6(2) . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C22 C24 H24A 109.5 . . ?
 C22 C24 H24B 109.5 . . ?
 C22 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C26 C25 P2 117.2(2) . . ?
 C30 C25 P2 123.8(2) . . ?
 C30 C25 C26 119.0(3) . . ?
 C25 C26 C31 121.8(3) . . ?
 C27 C26 C25 119.1(3) . . ?
 C27 C26 C31 119.1(3) . . ?
 C26 C27 H27 119.1 . . ?
 C28 C27 C26 121.8(3) . . ?
 C28 C27 H27 119.1 . . ?
 C27 C28 H28 120.2 . . ?
 C27 C28 C29 119.6(3) . . ?
 C29 C28 H28 120.2 . . ?
 C28 C29 H29 119.3 . . ?
 C28 C29 C30 121.3(3) . . ?
 C30 C29 H29 119.3 . . ?
 C25 C30 C34 124.1(2) . . ?
 C29 C30 C25 119.2(3) . . ?
 C29 C30 C34 116.7(3) . . ?
 C26 C31 H31 107.5 . . ?
 C26 C31 C32 110.7(3) . . ?
 C26 C31 C33 113.6(3) . . ?
 C32 C31 H31 107.5 . . ?
 C32 C31 C33 109.8(3) . . ?
 C33 C31 H31 107.5 . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C30 C34 H34 107.3 . . ?
 C30 C34 C35 113.0(2) . . ?
 C30 C34 C36 111.6(2) . . ?
 C35 C34 H34 107.3 . . ?
 C36 C34 H34 107.3 . . ?
 C36 C34 C35 110.1(2) . . ?
 C34 C35 H35A 109.5 . . ?
 C34 C35 H35B 109.5 . . ?
 C34 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C34 C36 H36A 109.5 . . ?
 C34 C36 H36B 109.5 . . ?
 C34 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C38 C37 P2 124.8(2) . . ?
 C38 C37 C42 119.2(2) . . ?
 C42 C37 P2 115.9(2) . . ?
 C37 C38 C43 122.8(2) . . ?
 C39 C38 C37 119.0(3) . . ?
 C39 C38 C43 118.2(3) . . ?
 C38 C39 H39 119.2 . . ?
 C40 C39 C38 121.5(3) . . ?
 C40 C39 H39 119.2 . . ?
 C39 C40 H40 120.3 . . ?
 C41 C40 C39 119.5(3) . . ?
 C41 C40 H40 120.3 . . ?
 C40 C41 H41 119.1 . . ?
 C40 C41 C42 121.7(3) . . ?
 C42 C41 H41 119.1 . . ?
 C37 C42 C46 123.5(2) . . ?
 C41 C42 C37 118.9(3) . . ?
 C41 C42 C46 117.5(2) . . ?
 C38 C43 H43 106.3 . . ?
 C38 C43 C44 114.6(3) . . ?
 C38 C43 C45 111.6(3) . . ?
 C44 C43 H43 106.3 . . ?
 C45 C43 H43 106.3 . . ?
 C45 C43 C44 111.3(3) . . ?
 C43 C44 H44A 109.5 . . ?
 C43 C44 H44B 109.5 . . ?
 C43 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C43 C45 H45A 109.5 . . ?
 C43 C45 H45B 109.5 . . ?
 C43 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C42 C46 H46 107.5 . . ?
 C42 C46 C47 111.3(2) . . ?
 C47 C46 H46 107.5 . . ?
 C48 C46 C42 111.5(3) . . ?
 C48 C46 H46 107.5 . . ?
 C48 C46 C47 111.5(3) . . ?
 C46 C47 H47A 109.5 . . ?
 C46 C47 H47B 109.5 . . ?
 C46 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C46 C48 H48A 109.5 . . ?
 C46 C48 H48B 109.5 . . ?
 C46 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Sn1 P1 C1 C2 77.1(2) . . . . ?
 Sn1 P1 C1 C6 -106.0(2) . . . . ?
 Sn1 P1 C13 C14 28.1(3) . . . . ?
 Sn1 P1 C13 C18 -155.37(15) . . . . ?
 Sn1 P2 C25 C26 107.8(2) . . . . ?
 Sn1 P2 C25 C30 -73.6(2) . . . . ?
 Sn1 P2 C37 C38 -23.3(3) . . . . ?
 Sn1 P2 C37 C42 160.25(18) . . . . ?
 P1 C1 C2 C3 173.6(2) . . . . ?
 P1 C1 C2 C7 -7.5(4) . . . . ?
 P1 C1 C6 C5 -172.4(2) . . . . ?
 P1 C1 C6 C10 10.2(4) . . . . ?
 P1 C13 C14 C15 171.5(2) . . . . ?
 P1 C13 C14 C19 -10.5(4) . . . . ?
 P1 C13 C18 C17 -171.66(19) . . . . ?
 P1 C13 C18 C22 10.1(4) . . . . ?
 P2 C25 C26 C27 175.8(2) . . . . ?
 P2 C25 C26 C31 -6.1(4) . . . . ?
 P2 C25 C30 C29 -174.9(2) . . . . ?
 P2 C25 C30 C34 6.6(4) . . . . ?
 P2 C37 C38 C39 -179.9(2) . . . . ?
 P2 C37 C38 C43 -1.8(4) . . . . ?
 P2 C37 C42 C41 -179.4(2) . . . . ?
 P2 C37 C42 C46 1.2(4) . . . . ?
 C1 P1 C13 C14 -122.6(2) . . . . ?
 C1 P1 C13 C18 54.0(2) . . . . ?
 C1 C2 C3 C4 -1.0(5) . . . . ?
 C1 C2 C7 C8 -106.3(3) . . . . ?
 C1 C2 C7 C9 130.0(3) . . . . ?
 C1 C6 C10 C11 -120.7(3) . . . . ?
 C1 C6 C10 C12 113.9(3) . . . . ?
 C2 C1 C6 C5 4.6(4) . . . . ?
 C2 C1 C6 C10 -172.8(3) . . . . ?
 C2 C3 C4 C5 4.1(5) . . . . ?
 C3 C2 C7 C8 72.6(4) . . . . ?
 C3 C2 C7 C9 -51.1(4) . . . . ?
 C3 C4 C5 C6 -2.8(5) . . . . ?
 C4 C5 C6 C1 -1.5(4) . . . . ?
 C4 C5 C6 C10 176.0(3) . . . . ?
 C5 C6 C10 C11 61.8(4) . . . . ?
 C5 C6 C10 C12 -63.6(3) . . . . ?
 C6 C1 C2 C3 -3.4(4) . . . . ?
 C6 C1 C2 C7 175.5(3) . . . . ?
 C7 C2 C3 C4 -180.0(3) . . . . ?
 C13 P1 C1 C2 -120.7(2) . . . . ?
 C13 P1 C1 C6 56.3(2) . . . . ?
 C13 C14 C15 C16 1.7(4) . . . . ?
 C13 C14 C19 C20 -112.3(3) . . . . ?
 C13 C14 C19 C21 125.0(3) . . . . ?
 C13 C18 C22 C23 -118.7(3) . . . . ?
 C13 C18 C22 C24 117.3(3) . . . . ?
 C14 C13 C18 C17 5.0(4) . . . . ?
 C14 C13 C18 C22 -173.2(2) . . . . ?
 C14 C15 C16 C17 1.7(4) . . . . ?
 C15 C14 C19 C20 65.7(3) . . . . ?
 C15 C14 C19 C21 -57.0(3) . . . . ?
 C15 C16 C17 C18 -1.8(4) . . . . ?
 C16 C17 C18 C13 -1.6(4) . . . . ?
 C16 C17 C18 C22 176.8(3) . . . . ?
 C17 C18 C22 C23 63.0(3) . . . . ?
 C17 C18 C22 C24 -61.0(3) . . . . ?
 C18 C13 C14 C15 -5.0(4) . . . . ?
 C18 C13 C14 C19 173.0(2) . . . . ?
 C19 C14 C15 C16 -176.5(3) . . . . ?
 C25 P2 C37 C38 -119.4(2) . . . . ?
 C25 P2 C37 C42 64.2(2) . . . . ?
 C25 C26 C27 C28 -0.3(5) . . . . ?
 C25 C26 C31 C32 -88.6(3) . . . . ?
 C25 C26 C31 C33 147.3(3) . . . . ?
 C25 C30 C34 C35 -113.4(3) . . . . ?
 C25 C30 C34 C36 121.8(3) . . . . ?
 C26 C25 C30 C29 3.6(4) . . . . ?
 C26 C25 C30 C34 -174.9(2) . . . . ?
 C26 C27 C28 C29 2.7(5) . . . . ?
 C27 C26 C31 C32 89.5(3) . . . . ?
 C27 C26 C31 C33 -34.6(4) . . . . ?
 C27 C28 C29 C30 -1.9(5) . . . . ?
 C28 C29 C30 C25 -1.3(4) . . . . ?
 C28 C29 C30 C34 177.4(3) . . . . ?
 C29 C30 C34 C35 68.1(3) . . . . ?
 C29 C30 C34 C36 -56.7(3) . . . . ?
 C30 C25 C26 C27 -2.8(4) . . . . ?
 C30 C25 C26 C31 175.3(3) . . . . ?
 C31 C26 C27 C28 -178.5(3) . . . . ?
 C37 P2 C25 C26 -131.9(2) . . . . ?
 C37 P2 C25 C30 46.6(3) . . . . ?
 C37 C38 C39 C40 0.6(5) . . . . ?
 C37 C38 C43 C44 142.4(3) . . . . ?
 C37 C38 C43 C45 -90.1(3) . . . . ?
 C37 C42 C46 C47 122.7(3) . . . . ?
 C37 C42 C46 C48 -112.1(3) . . . . ?
 C38 C37 C42 C41 4.0(4) . . . . ?
 C38 C37 C42 C46 -175.5(3) . . . . ?
 C38 C39 C40 C41 2.2(5) . . . . ?
 C39 C38 C43 C44 -39.5(4) . . . . ?
 C39 C38 C43 C45 88.1(3) . . . . ?
 C39 C40 C41 C42 -1.8(5) . . . . ?
 C40 C41 C42 C37 -1.3(5) . . . . ?
 C40 C41 C42 C46 178.2(3) . . . . ?
 C41 C42 C46 C47 -56.8(4) . . . . ?
 C41 C42 C46 C48 68.4(3) . . . . ?
 C42 C37 C38 C39 -3.6(4) . . . . ?
 C42 C37 C38 C43 174.5(3) . . . . ?
 C43 C38 C39 C40 -177.7(3) . . . . ?

loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -1 2 0 0.0551 -1.0009 2.0029 -0.0026 0.0251 0.0736 -0.0566
 -2 0 1 0.0478 -2.0047 -0.0003 1.0012 -0.0567 0.0923 0.0039
 1 -1 -2 0.0908 1.0023 -1.0030 -2.0012 -0.0156 -0.0952 -0.0268
 -1 -1 0 0.0067 -1.0028 -1.0024 0.0013 -0.0625 0.0173 0.0080
 1 1 0 0.0197 1.0028 1.0024 -0.0013 0.0625 -0.0173 -0.0080
 0 0 -1 0.1208 0.0004 -0.0009 -1.0013 -0.0098 -0.0202 -0.0309
 0 0 1 0.0978 -0.0004 0.0009 1.0013 0.0098 0.0202 0.0309
 1 -2 0 0.0371 1.0009 -2.0029 0.0026 -0.0251 -0.0736 0.0566

_olex2_submission_special_instructions 'No special instructions were received'

#===END

data_7Ge.C7H14_kji140008_face_abs
_audit_creation_date              2014-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number            2013-4
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2013). in preparation.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          'C60 H92 Ge P2, C7 H14'
_chemical_formula_sum             'C67 H106 Ge P2'
_chemical_formula_weight          1046.04
_chemical_absolute_configuration  ?
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C60 H92 Ge1 P2'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ge' 'Ge' -1.0885 0.8855
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'orthorhombic'
_space_group_IT_number            30
_space_group_name_H-M_alt         'P n c 2'
_space_group_name_Hall            'P 2 -2bc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y+1/2, z+1/2'
 'x, -y+1/2, z+1/2'

_cell_length_a                    27.3723(6)
_cell_length_b                    19.1347(3)
_cell_length_c                    12.3204(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      6453.0(2)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     12087
_cell_measurement_temperature     150.01(10)
_cell_measurement_theta_max       66.1390
_cell_measurement_theta_min       3.1750
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     1.366
_exptl_absorpt_correction_T_max   0.909
_exptl_absorpt_correction_T_min   0.681
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour             'blackish red'
_exptl_crystal_colour_lustre      .
_exptl_crystal_colour_modifier    blackish
_exptl_crystal_colour_primary     red
_exptl_crystal_density_diffrn     1.077
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              2280
_exptl_crystal_size_max           0.3866
_exptl_crystal_size_mid           0.3326
_exptl_crystal_size_min           0.0714
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0567
_diffrn_reflns_av_unetI/netI      0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max        32
_diffrn_reflns_limit_h_min        -30
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_number             30686
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full         67.684
_diffrn_reflns_theta_max          66.213
_diffrn_reflns_theta_min          1.614
_diffrn_ambient_temperature       150.01(10)
_diffrn_detector_area_resol_mean  10.3968
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type   'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       0.0413483000
_diffrn_orient_matrix_UB_12       0.0154028000
_diffrn_orient_matrix_UB_13       -0.0812631000
_diffrn_orient_matrix_UB_21       0.0378525000
_diffrn_orient_matrix_UB_22       -0.0067483000
_diffrn_orient_matrix_UB_23       0.0920299000
_diffrn_orient_matrix_UB_31       0.0048871000
_diffrn_orient_matrix_UB_32       -0.0787278000
_diffrn_orient_matrix_UB_33       -0.0239052000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source'
_diffrn_special_details
;
Due to weakly diffracting sample and Cu
 radiation high angle data completeness
 are reduced. Resulting Fourier truncation
 errors are found near the Ge centre.
;
_reflns_Friedel_coverage          0.716
_reflns_Friedel_fraction_full     0.766
_reflns_Friedel_fraction_max      0.792
_reflns_number_gt                 8834
_reflns_number_total              10175
_reflns_odcompleteness_completeness 95.46
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      68.13
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution     'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max          1.556
_refine_diff_density_min          -0.330
_refine_diff_density_rms          0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 3286 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack    0.08(3)
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.100
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      656
_refine_ls_number_reflns          10175
_refine_ls_number_restraints      548
_refine_ls_R_factor_all           0.0851
_refine_ls_R_factor_gt            0.0697
_refine_ls_restrained_S_all       1.088
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0770P)²+15.4294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1835
_refine_ls_wR_factor_ref          0.1940
_refine_special_details
;
Model contains disordered methylcyclohexane, 
a lower R-factor can be achieved with a
 complex treatment ot this partially
 occupied molecule, but it has no
 significance on the chemistry of the
 compound
;
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.052) H5(0.053) H7(0.059) H8A(0.096) H8B(0.096) H8C(0.096)
 H9A(0.086) H9B(0.086) H9C(0.086) H10(0.067) H11A(0.146) H11B(0.146)
 H11C(0.146) H12A(0.124) H12B(0.124) H12C(0.124) H13(0.05) H14A(0.087)
 H14B(0.087) H14C(0.087) H15A(0.087) H15B(0.087) H15C(0.087) H18(0.048)
 H20(0.047) H22(0.045) H23A(0.075) H23B(0.075) H23C(0.075) H24A(0.072)
 H24B(0.072) H24C(0.072) H25(0.064) H26A(0.084) H26B(0.084) H26C(0.084)
 H27A(0.132) H27B(0.132) H27C(0.132) H28(0.062) H29A(0.102) H29B(0.102)
 H29C(0.102) H30A(0.108) H30B(0.108) H30C(0.108) H33(0.048) H35(0.048)
 H37(0.06) H38A(0.092) H38B(0.092) H38C(0.092) H39A(0.092) H39B(0.092)
 H39C(0.092) H40(0.063) H41A(0.129) H41B(0.129) H41C(0.129) H42A(0.118)
 H42B(0.118) H42C(0.118) H43(0.049) H44A(0.075) H44B(0.075) H44C(0.075)
 H45A(0.075) H45B(0.075) H45C(0.075) H48(0.05) H50(0.053) H52(0.048)
 H53A(0.076) H53B(0.076) H53C(0.076) H54A(0.08) H54B(0.08) H54C(0.08)
 H55(0.064) H56A(0.095) H56B(0.095) H56C(0.095) H57A(0.124) H57B(0.124)
 H57C(0.124) H58(0.05) H59A(0.096) H59B(0.096) H59C(0.096) H60A(0.087)
 H60B(0.087) H60C(0.087) H1SA(0.284) H1SB(0.284) H1SC(0.284) H2S(0.214)
 H3SA(0.254) H3SB(0.254) H4SA(0.277) H4SB(0.277) H5SA(0.279) H5SB(0.279)
 H6SA(0.255) H6SB(0.255) H7SA(0.179) H7SB(0.179)
 Fixed X: H3(0.6108) H5(0.5585) H7(0.6935) H8A(0.6971) H8B(0.7356) H8C(0.7312)
 H9A(0.633) H9B(0.6666) H9C(0.6196) H10(0.5139) H11A(0.5952) H11B(0.5419)
 H11C(0.5684) H12A(0.5167) H12B(0.5055) H12C(0.558) H13(0.6377) H14A(0.5946)
 H14B(0.6244) H14C(0.6509) H15A(0.5613) H15B(0.5623) H15C(0.5365) H18(0.5611)
 H20(0.6372) H22(0.6296) H23A(0.5546) H23B(0.5493) H23C(0.5294) H24A(0.5792)
 H24B(0.6047) H24C(0.6363) H25(0.5364) H26A(0.514) H26B(0.513) H26C(0.5568)
 H27A(0.6117) H27B(0.5677) H27C(0.608) H28(0.7207) H29A(0.6642) H29B(0.7089)
 H29C(0.6611) H30A(0.7504) H30B(0.7638) H30C(0.7205) H33(0.8999) H35(0.9409)
 H37(0.8138) H38A(0.78) H38B(0.7803) H38C(0.8193) H39A(0.8866) H39B(0.8463)
 H39C(0.8869) H40(0.992) H41A(0.9129) H41B(0.9655) H41C(0.9337) H42A(0.9922)
 H42B(1.0045) H42C(0.9523) H43(0.8573) H44A(0.9351) H44B(0.9265) H44C(0.9581)
 H45A(0.8994) H45B(0.871) H45C(0.8432) H48(0.9359) H50(0.8508) H52(0.879)
 H53A(0.9536) H53B(0.9603) H53C(0.9761) H54A(0.9221) H54B(0.9055) H54C(0.8664)
 H55(0.9496) H56A(0.9793) H56B(0.9748) H56C(0.9356) H57A(0.8715) H57B(0.9133)
 H57C(0.876) H58(0.7843) H59A(0.8041) H59B(0.7772) H59C(0.8332) H60A(0.7347)
 H60B(0.7188) H60C(0.7507) H1SA(0.6838) H1SB(0.7287) H1SC(0.7028) H2S(0.7684)
 H3SA(0.6841) H3SB(0.7002) H4SA(0.7625) H4SB(0.7187) H5SA(0.7534) H5SB(0.7944)
 H6SA(0.8262) H6SB(0.8186) H7SA(0.7498) H7SB(0.7943)
 Fixed Y: H3(0.1746) H5(-0.0169) H7(0.1456) H8A(0.2065) H8B(0.1545)
 H8C(0.2304) H9A(0.2538) H9B(0.2564) H9C(0.2096) H10(0.0788) H11A(0.1088)
 H11B(0.101) H11C(0.0365) H12A(0.1905) H12B(0.19) H12C(0.2091) H13(-0.0957)
 H14A(-0.1288) H14B(-0.181) H14C(-0.1181) H15A(-0.0849) H15B(-0.1573) H15C(-
 0.0931) H18(0.0046) H20(-0.1725) H22(0.1008) H23A(0.0652) H23B(0.1408)
 H23C(0.0764) H24A(0.1214) H24B(0.18) H24C(0.1238) H25(-0.0869) H26A(-0.1714)
 H26B(-0.2044) H26C(-0.22) H27A(-0.1777) H27B(-0.1541) H27C(-0.1) H28(-0.12)
 H29A(-0.2391) H29B(-0.2406) H29C(-0.2004) H30A(-0.1242) H30B(-0.193) H30C(-
 0.1928) H33(-0.1795) H35(0.0183) H37(-0.1611) H38A(-0.172) H38B(-0.2445) H38C(-
 0.2281) H39A(-0.2565) H39B(-0.2724) H39C(-0.2169) H40(-0.071) H41A(-0.1046)
 H41B(-0.0859) H41C(-0.029) H42A(-0.1873) H42B(-0.1808) H42C(-0.2046)
 H43(0.0867) H44A(0.0803) H44B(0.1554) H44C(0.1014) H45A(0.121) H45B(0.1743)
 H45C(0.1113) H48(0.0036) H50(0.1698) H52(-0.1038) H53A(-0.0562) H53B(-0.1332)
 H53C(-0.0707) H54A(-0.1161) H54B(-0.1789) H54C(-0.1286) H55(0.0966)
 H56A(0.1719) H56B(0.2122) H56C(0.2235) H57A(0.1889) H57B(0.1747) H57C(0.1154)
 H58(0.1099) H59A(0.2329) H59B(0.2276) H59C(0.2113) H60A(0.0759) H60B(0.1517)
 H60C(0.1398) H1SA(0.0872) H1SB(0.1372) H1SC(0.1068) H2S(0.0431) H3SA(-0.0236)
 H3SB(-0.0192) H4SA(-0.089) H4SB(-0.1254) H5SA(-0.1128) H5SB(-0.142) H6SA(-
 0.036) H6SB(-0.0424) H7SA(0.0294) H7SB(0.0686)
 Fixed Z: H3(-0.1776) H5(-0.2016) H7(0.037) H8A(-0.1714) H8B(-0.1232) H8C(-
 0.0762) H9A(-0.0395) H9B(0.0635) H9C(0.0634) H10(-0.284) H11A(-0.4144) H11B(-
 0.4594) H11C(-0.4075) H12A(-0.2175) H12B(-0.3423) H12C(-0.3007) H13(-0.0109)
 H14A(-0.213) H14B(-0.1408) H14C(-0.1972) H15A(0.0613) H15B(0.0018) H15C(-
 0.0527) H18(0.3375) H20(0.3179) H22(0.146) H23A(0.0752) H23B(0.1229)
 H23C(0.1882) H24A(0.3434) H24B(0.2747) H24C(0.335) H25(0.4477) H26A(0.3217)
 H26B(0.4381) H26C(0.3598) H27A(0.5112) H27B(0.5841) H27C(0.5504) H28(0.1167)
 H29A(0.1719) H29B(0.0923) H29C(0.06) H30A(0.2947) H30B(0.2324) H30C(0.3157)
 H33(-0.1255) H35(-0.1436) H37(0.0844) H38A(-0.0878) H38B(-0.0287) H38C(-
 0.1183) H39A(0.0186) H39B(0.1054) H39C(0.1299) H40(-0.2265) H41A(-0.3626)
 H41B(-0.4039) H41C(-0.3457) H42A(-0.1704) H42B(-0.2943) H42C(-0.2575)
 H43(0.0466) H44A(0.1193) H44B(0.0723) H44C(0.0075) H45A(-0.1559) H45B(-0.0824)
 H45C(-0.1355) H48(0.3996) H50(0.361) H52(0.2043) H53A(0.1462) H53B(0.1867)
 H53C(0.261) H54A(0.4117) H54B(0.3388) H54C(0.3895) H55(0.5137) H56A(0.3833)
 H56B(0.4937) H56C(0.4025) H57A(0.5455) H57B(0.6296) H57C(0.6008) H58(0.1363)
 H59A(0.2517) H59B(0.1397) H59C(0.1474) H60A(0.2764) H60B(0.2437) H60C(0.3477)
 H1SA(0.537) H1SB(0.5501) H1SC(0.6531) H2S(0.5178) H3SA(0.5995) H3SB(0.4769)
 H4SA(0.5015) H4SB(0.558) H5SA(0.7248) H5SB(0.6468) H6SA(0.6213) H6SB(0.7467)
 H7SA(0.7381) H7SB(0.6857)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ge1 Ge 0.76247(3) 0.02376(4) -0.00153(10) 0.0378(2) Uani 1 1 d . . . . .
 P1 P 0.68712(7) 0.00568(10) 0.06161(19) 0.0351(4) Uani 1 1 d . . . . .
 P2 P 0.81345(7) -0.03219(9) 0.12701(17) 0.0328(4) Uani 1 1 d . . . . .
 C1 C 0.6443(3) 0.0372(4) -0.0398(6) 0.0332(16) Uani 1 1 d . . . . .
 C2 C 0.6439(3) 0.1086(4) -0.0740(7) 0.0386(17) Uani 1 1 d . . . . .
 C3 C 0.6110(3) 0.1282(4) -0.1553(7) 0.0431(19) Uani 1 1 d . . . . .
 H3 H 0.6108 0.1746 -0.1776 0.052 Uiso 1 1 calc R . . . .
 C4 C 0.5790(4) 0.0829(5) -0.2040(7) 0.045(2) Uani 1 1 d . . . . .
 C5 C 0.5803(3) 0.0145(5) -0.1701(7) 0.0441(19) Uani 1 1 d . . . . .
 H5 H 0.5585 -0.0169 -0.2016 0.053 Uiso 1 1 calc R . . . .
 C6 C 0.6119(3) -0.0102(4) -0.0922(7) 0.0351(16) Uani 1 1 d . . . . .
 C7 C 0.6757(3) 0.1662(4) -0.0241(8) 0.049(2) Uani 1 1 d . . . . .
 H7 H 0.6935 0.1456 0.0370 0.059 Uiso 1 1 calc R . . . .
 C8 C 0.7134(4) 0.1918(5) -0.1064(10) 0.064(3) Uani 1 1 d . . . . .
 H8A H 0.6971 0.2065 -0.1714 0.096 Uiso 1 1 calc GR . . . .
 H8B H 0.7356 0.1545 -0.1232 0.096 Uiso 1 1 calc GR . . . .
 H8C H 0.7312 0.2304 -0.0762 0.096 Uiso 1 1 calc GR . . . .
 C9 C 0.6460(4) 0.2271(4) 0.0199(9) 0.057(3) Uani 1 1 d . . . . .
 H9A H 0.6330 0.2538 -0.0395 0.086 Uiso 1 1 calc GR . . . .
 H9B H 0.6666 0.2564 0.0635 0.086 Uiso 1 1 calc GR . . . .
 H9C H 0.6196 0.2096 0.0634 0.086 Uiso 1 1 calc GR . . . .
 C10 C 0.5439(4) 0.1059(5) -0.2937(8) 0.056(2) Uani 1 1 d . . . . .
 H10 H 0.5139 0.0788 -0.2840 0.067 Uiso 1 1 calc R . . . .
 C11 C 0.5642(6) 0.0862(9) -0.4038(10) 0.098(5) Uani 1 1 d . . . . .
 H11A H 0.5952 0.1088 -0.4144 0.146 Uiso 1 1 calc GR . . . .
 H11B H 0.5419 0.1010 -0.4594 0.146 Uiso 1 1 calc GR . . . .
 H11C H 0.5684 0.0365 -0.4075 0.146 Uiso 1 1 calc GR . . . .
 C12 C 0.5298(5) 0.1804(6) -0.2881(12) 0.082(4) Uani 1 1 d . . . . .
 H12A H 0.5167 0.1905 -0.2175 0.124 Uiso 1 1 calc GR . . . .
 H12B H 0.5055 0.1900 -0.3423 0.124 Uiso 1 1 calc GR . . . .
 H12C H 0.5580 0.2091 -0.3007 0.124 Uiso 1 1 calc GR . . . .
 C13 C 0.6113(3) -0.0875(4) -0.0630(7) 0.0415(19) Uani 1 1 d . . . . .
 H13 H 0.6377 -0.0957 -0.0109 0.050 Uiso 1 1 calc R . . . .
 C14 C 0.6212(4) -0.1331(5) -0.1628(9) 0.058(3) Uani 1 1 d . . . . .
 H14A H 0.5946 -0.1288 -0.2130 0.087 Uiso 1 1 calc GR . . . .
 H14B H 0.6244 -0.1810 -0.1408 0.087 Uiso 1 1 calc GR . . . .
 H14C H 0.6509 -0.1181 -0.1972 0.087 Uiso 1 1 calc GR . . . .
 C15 C 0.5634(3) -0.1076(5) -0.0081(11) 0.058(2) Uani 1 1 d . . . . .
 H15A H 0.5613 -0.0849 0.0613 0.087 Uiso 1 1 calc GR . . . .
 H15B H 0.5623 -0.1573 0.0018 0.087 Uiso 1 1 calc GR . . . .
 H15C H 0.5365 -0.0931 -0.0527 0.087 Uiso 1 1 calc GR . . . .
 C16 C 0.6527(3) -0.0304(4) 0.1764(6) 0.0310(15) Uani 1 1 d . . . . .
 C17 C 0.6149(3) 0.0084(4) 0.2252(6) 0.0318(16) Uani 1 1 d . . . . .
 C18 C 0.5859(3) -0.0217(4) 0.3061(7) 0.0398(18) Uani 1 1 d . . . . .
 H18 H 0.5611 0.0046 0.3375 0.048 Uiso 1 1 calc R . . . .
 C19 C 0.5931(3) -0.0901(4) 0.3409(7) 0.0411(18) Uani 1 1 d . . . . .
 C20 C 0.6315(3) -0.1271(4) 0.2941(7) 0.0390(18) Uani 1 1 d . . . . .
 H20 H 0.6372 -0.1725 0.3179 0.047 Uiso 1 1 calc R . . . .
 C21 C 0.6618(3) -0.0999(4) 0.2135(7) 0.0388(18) Uani 1 1 d . . . . .
 C22 C 0.6043(3) 0.0850(4) 0.1967(7) 0.0378(18) Uani 1 1 d . . . . .
 H22 H 0.6296 0.1008 0.1460 0.045 Uiso 1 1 calc R . . . .
 C23 C 0.5548(3) 0.0926(5) 0.1405(9) 0.050(2) Uani 1 1 d . . . . .
 H23A H 0.5546 0.0652 0.0752 0.075 Uiso 1 1 calc GR . . . .
 H23B H 0.5493 0.1408 0.1229 0.075 Uiso 1 1 calc GR . . . .
 H23C H 0.5294 0.0764 0.1882 0.075 Uiso 1 1 calc GR . . . .
 C24 C 0.6063(4) 0.1319(5) 0.2967(8) 0.048(2) Uani 1 1 d . . . . .
 H24A H 0.5792 0.1214 0.3434 0.072 Uiso 1 1 calc GR . . . .
 H24B H 0.6047 0.1800 0.2747 0.072 Uiso 1 1 calc GR . . . .
 H24C H 0.6363 0.1238 0.3350 0.072 Uiso 1 1 calc GR . . . .
 C25 C 0.5608(4) -0.1219(5) 0.4272(8) 0.053(2) Uani 1 1 d . . . . .
 H25 H 0.5364 -0.0869 0.4477 0.064 Uiso 1 1 calc R . . . .
 C26 C 0.5336(4) -0.1853(5) 0.3826(9) 0.056(2) Uani 1 1 d . . . . .
 H26A H 0.5140 -0.1714 0.3217 0.084 Uiso 1 1 calc GR . . . .
 H26B H 0.5130 -0.2044 0.4381 0.084 Uiso 1 1 calc GR . . . .
 H26C H 0.5568 -0.2200 0.3598 0.084 Uiso 1 1 calc GR . . . .
 C27 C 0.5896(5) -0.1401(8) 0.5273(9) 0.088(4) Uani 1 1 d . . . . .
 H27A H 0.6117 -0.1777 0.5112 0.132 Uiso 1 1 calc GR . . . .
 H27B H 0.5677 -0.1541 0.5841 0.132 Uiso 1 1 calc GR . . . .
 H27C H 0.6080 -0.1000 0.5504 0.132 Uiso 1 1 calc GR . . . .
 C28 C 0.7025(3) -0.1461(5) 0.1719(8) 0.051(2) Uani 1 1 d . . . . .
 H28 H 0.7207 -0.1200 0.1167 0.062 Uiso 1 1 calc R . . . .
 C29 C 0.6823(4) -0.2128(5) 0.1191(11) 0.068(3) Uani 1 1 d . . . . .
 H29A H 0.6642 -0.2391 0.1719 0.102 Uiso 1 1 calc GR . . . .
 H29B H 0.7089 -0.2406 0.0923 0.102 Uiso 1 1 calc GR . . . .
 H29C H 0.6611 -0.2004 0.0600 0.102 Uiso 1 1 calc GR . . . .
 C30 C 0.7375(4) -0.1658(7) 0.2619(11) 0.072(3) Uani 1 1 d . . . . .
 H30A H 0.7504 -0.1242 0.2947 0.108 Uiso 1 1 calc GR . . . .
 H30B H 0.7638 -0.1930 0.2324 0.108 Uiso 1 1 calc GR . . . .
 H30C H 0.7205 -0.1928 0.3157 0.108 Uiso 1 1 calc GR . . . .
 C31 C 0.8590(3) -0.0489(4) 0.0171(6) 0.0336(16) Uani 1 1 d . . . . .
 C32 C 0.8642(3) -0.1181(4) -0.0187(7) 0.0375(17) Uani 1 1 d . . . . .
 C33 C 0.8975(3) -0.1336(4) -0.1012(7) 0.0402(18) Uani 1 1 d . . . . .
 H33 H 0.8999 -0.1795 -0.1255 0.048 Uiso 1 1 calc R . . . .
 C34 C 0.9270(3) -0.0838(4) -0.1477(7) 0.0404(18) Uani 1 1 d . . . . .
 C35 C 0.9214(3) -0.0161(4) -0.1124(7) 0.0404(18) Uani 1 1 d . . . . .
 H35 H 0.9409 0.0183 -0.1436 0.048 Uiso 1 1 calc R . . . .
 C36 C 0.8880(3) 0.0042(4) -0.0322(6) 0.0346(16) Uani 1 1 d . . . . .
 C37 C 0.8343(3) -0.1794(4) 0.0257(7) 0.050(2) Uani 1 1 d . . . . .
 H37 H 0.8138 -0.1611 0.0844 0.060 Uiso 1 1 calc R . . . .
 C38 C 0.8004(4) -0.2087(5) -0.0601(10) 0.061(3) Uani 1 1 d . . . . .
 H38A H 0.7800 -0.1720 -0.0878 0.092 Uiso 1 1 calc GR . . . .
 H38B H 0.7803 -0.2445 -0.0287 0.092 Uiso 1 1 calc GR . . . .
 H38C H 0.8193 -0.2281 -0.1183 0.092 Uiso 1 1 calc GR . . . .
 C39 C 0.8665(4) -0.2366(4) 0.0745(9) 0.061(3) Uani 1 1 d . . . . .
 H39A H 0.8866 -0.2565 0.0186 0.092 Uiso 1 1 calc GR . . . .
 H39B H 0.8463 -0.2724 0.1054 0.092 Uiso 1 1 calc GR . . . .
 H39C H 0.8869 -0.2169 0.1299 0.092 Uiso 1 1 calc GR . . . .
 C40 C 0.9629(4) -0.0998(6) -0.2391(8) 0.052(2) Uani 1 1 d . . . . .
 H40 H 0.9920 -0.0710 -0.2265 0.063 Uiso 1 1 calc R . . . .
 C41 C 0.9418(5) -0.0778(9) -0.3479(10) 0.086(4) Uani 1 1 d . . . . .
 H41A H 0.9129 -0.1046 -0.3626 0.129 Uiso 1 1 calc GR . . . .
 H41B H 0.9655 -0.0859 -0.4039 0.129 Uiso 1 1 calc GR . . . .
 H41C H 0.9337 -0.0290 -0.3457 0.129 Uiso 1 1 calc GR . . . .
 C42 C 0.9795(5) -0.1750(6) -0.2404(12) 0.079(3) Uani 1 1 d . . . . .
 H42A H 0.9922 -0.1873 -0.1704 0.118 Uiso 1 1 calc GR . . . .
 H42B H 1.0045 -0.1808 -0.2943 0.118 Uiso 1 1 calc GR . . . .
 H42C H 0.9523 -0.2046 -0.2575 0.118 Uiso 1 1 calc GR . . . .
 C43 C 0.8847(3) 0.0812(4) -0.0039(9) 0.0408(16) Uani 1 1 d . . . . .
 H43 H 0.8573 0.0867 0.0466 0.049 Uiso 1 1 calc R . . . .
 C44 C 0.9303(3) 0.1069(5) 0.0542(8) 0.050(2) Uani 1 1 d . . . . .
 H44A H 0.9351 0.0803 0.1193 0.075 Uiso 1 1 calc GR . . . .
 H44B H 0.9265 0.1554 0.0723 0.075 Uiso 1 1 calc GR . . . .
 H44C H 0.9581 0.1014 0.0075 0.075 Uiso 1 1 calc GR . . . .
 C45 C 0.8735(4) 0.1261(5) -0.1037(8) 0.050(2) Uani 1 1 d . . . . .
 H45A H 0.8994 0.1210 -0.1559 0.075 Uiso 1 1 calc GR . . . .
 H45B H 0.8710 0.1743 -0.0824 0.075 Uiso 1 1 calc GR . . . .
 H45C H 0.8432 0.1113 -0.1355 0.075 Uiso 1 1 calc GR . . . .
 C46 C 0.8463(3) 0.0238(4) 0.2261(7) 0.0343(16) Uani 1 1 d . . . . .
 C47 C 0.8853(3) -0.0105(4) 0.2823(6) 0.0339(16) Uani 1 1 d . . . . .
 C48 C 0.9103(3) 0.0258(4) 0.3640(7) 0.0419(19) Uani 1 1 d . . . . .
 H48 H 0.9359 0.0036 0.3996 0.050 Uiso 1 1 calc R . . . .
 C49 C 0.8984(3) 0.0931(4) 0.3937(7) 0.0425(18) Uani 1 1 d . . . . .
 C50 C 0.8597(3) 0.1248(4) 0.3407(7) 0.0440(19) Uani 1 1 d . . . . .
 H50 H 0.8508 0.1698 0.3610 0.053 Uiso 1 1 calc R . . . .
 C51 C 0.8333(3) 0.0918(4) 0.2577(7) 0.0343(16) Uani 1 1 d . . . . .
 C52 C 0.9016(3) -0.0846(4) 0.2583(7) 0.0397(18) Uani 1 1 d . . . . .
 H52 H 0.8790 -0.1038 0.2043 0.048 Uiso 1 1 calc R . . . .
 C53 C 0.9526(4) -0.0863(5) 0.2084(9) 0.050(2) Uani 1 1 d . . . . .
 H53A H 0.9536 -0.0562 0.1462 0.076 Uiso 1 1 calc GR . . . .
 H53B H 0.9603 -0.1332 0.1867 0.076 Uiso 1 1 calc GR . . . .
 H53C H 0.9761 -0.0707 0.2610 0.076 Uiso 1 1 calc GR . . . .
 C54 C 0.8986(4) -0.1314(5) 0.3590(8) 0.054(2) Uani 1 1 d . . . . .
 H54A H 0.9221 -0.1161 0.4117 0.080 Uiso 1 1 calc GR . . . .
 H54B H 0.9055 -0.1789 0.3388 0.080 Uiso 1 1 calc GR . . . .
 H54C H 0.8664 -0.1286 0.3895 0.080 Uiso 1 1 calc GR . . . .
 C55 C 0.9267(4) 0.1305(5) 0.4826(8) 0.053(2) Uani 1 1 d . . . . .
 H55 H 0.9496 0.0966 0.5137 0.064 Uiso 1 1 calc R . . . .
 C56 C 0.9569(4) 0.1900(5) 0.4362(10) 0.063(3) Uani 1 1 d . . . . .
 H56A H 0.9793 0.1719 0.3833 0.095 Uiso 1 1 calc GR . . . .
 H56B H 0.9748 0.2122 0.4937 0.095 Uiso 1 1 calc GR . . . .
 H56C H 0.9356 0.2235 0.4025 0.095 Uiso 1 1 calc GR . . . .
 C57 C 0.8939(5) 0.1545(8) 0.5727(10) 0.083(4) Uani 1 1 d . . . . .
 H57A H 0.8715 0.1889 0.5455 0.124 Uiso 1 1 calc GR . . . .
 H57B H 0.9133 0.1747 0.6296 0.124 Uiso 1 1 calc GR . . . .
 H57C H 0.8760 0.1154 0.6008 0.124 Uiso 1 1 calc GR . . . .
 C58 C 0.7910(3) 0.1318(4) 0.2066(8) 0.0421(19) Uani 1 1 d . . . . .
 H58 H 0.7843 0.1099 0.1363 0.050 Uiso 1 1 calc R . . . .
 C59 C 0.8024(4) 0.2079(5) 0.1843(11) 0.064(3) Uani 1 1 d . . . . .
 H59A H 0.8041 0.2329 0.2517 0.096 Uiso 1 1 calc GR . . . .
 H59B H 0.7772 0.2276 0.1397 0.096 Uiso 1 1 calc GR . . . .
 H59C H 0.8332 0.2113 0.1474 0.096 Uiso 1 1 calc GR . . . .
 C60 C 0.7444(4) 0.1241(6) 0.2750(9) 0.058(2) Uani 1 1 d . . . . .
 H60A H 0.7347 0.0759 0.2764 0.087 Uiso 1 1 calc GR . . . .
 H60B H 0.7188 0.1517 0.2437 0.087 Uiso 1 1 calc GR . . . .
 H60C H 0.7507 0.1398 0.3477 0.087 Uiso 1 1 calc GR . . . .
 C1S C 0.7123(10) 0.0972(13) 0.580(2) 0.189(10) Uani 1 1 d D . . . .
 H1SA H 0.6838 0.0872 0.5370 0.284 Uiso 1 1 calc GR . . . .
 H1SB H 0.7287 0.1372 0.5501 0.284 Uiso 1 1 calc GR . . . .
 H1SC H 0.7028 0.1068 0.6531 0.284 Uiso 1 1 calc GR . . . .
 C2S C 0.7452(10) 0.0370(12) 0.578(2) 0.178(9) Uani 1 1 d D . . . .
 H2S H 0.7684 0.0431 0.5178 0.214 Uiso 1 1 calc R . . . .
 C3S C 0.7119(10) -0.0230(12) 0.551(3) 0.212(14) Uani 1 1 d D . . . .
 H3SA H 0.6841 -0.0236 0.5995 0.254 Uiso 1 1 calc R . . . .
 H3SB H 0.7002 -0.0192 0.4769 0.254 Uiso 1 1 calc R . . . .
 C4S C 0.7413(12) -0.0866(14) 0.564(3) 0.231(14) Uani 1 1 d D . . . .
 H4SA H 0.7625 -0.0890 0.5015 0.277 Uiso 1 1 calc R . . . .
 H4SB H 0.7187 -0.1254 0.5580 0.277 Uiso 1 1 calc R . . . .
 C5S C 0.7731(12) -0.1025(14) 0.661(3) 0.232(15) Uani 1 1 d D . . . .
 H5SA H 0.7534 -0.1128 0.7248 0.279 Uiso 1 1 calc R . . . .
 H5SB H 0.7944 -0.1420 0.6468 0.279 Uiso 1 1 calc R . . . .
 C6S C 0.8016(11) -0.0387(13) 0.678(3) 0.212(12) Uani 1 1 d D . . . .
 H6SA H 0.8262 -0.0360 0.6213 0.255 Uiso 1 1 calc R . . . .
 H6SB H 0.8186 -0.0424 0.7467 0.255 Uiso 1 1 calc R . . . .
 C7S C 0.7723(9) 0.0293(11) 0.677(2) 0.149(7) Uani 1 1 d D . . . .
 H7SA H 0.7498 0.0294 0.7381 0.179 Uiso 1 1 calc R . . . .
 H7SB H 0.7943 0.0686 0.6857 0.179 Uiso 1 1 calc R . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ge1 P1 2.231(2) . ?
 Ge1 P2 2.367(2) . ?
 P1 C1 1.815(8) . ?
 P1 C16 1.834(8) . ?
 P2 C31 1.868(8) . ?
 P2 C46 1.856(8) . ?
 C1 C2 1.430(11) . ?
 C1 C6 1.425(11) . ?
 C2 C3 1.399(12) . ?
 C2 C7 1.533(11) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.371(13) . ?
 C4 C5 1.374(13) . ?
 C4 C10 1.529(13) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.376(12) . ?
 C6 C13 1.522(11) . ?
 C7 H7 0.9800 . ?
 C7 C8 1.527(14) . ?
 C7 C9 1.520(13) . ?
 C8 H8A 0.9600 . ?
 C8 H8B 0.9600 . ?
 C8 H8C 0.9600 . ?
 C9 H9A 0.9600 . ?
 C9 H9B 0.9600 . ?
 C9 H9C 0.9600 . ?
 C10 H10 0.9800 . ?
 C10 C11 1.513(17) . ?
 C10 C12 1.479(16) . ?
 C11 H11A 0.9600 . ?
 C11 H11B 0.9600 . ?
 C11 H11C 0.9600 . ?
 C12 H12A 0.9600 . ?
 C12 H12B 0.9600 . ?
 C12 H12C 0.9600 . ?
 C13 H13 0.9800 . ?
 C13 C14 1.532(13) . ?
 C13 C15 1.525(13) . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C16 C17 1.408(11) . ?
 C16 C21 1.429(11) . ?
 C17 C18 1.399(12) . ?
 C17 C22 1.535(11) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.392(12) . ?
 C19 C20 1.390(12) . ?
 C19 C25 1.512(12) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.394(11) . ?
 C21 C28 1.511(12) . ?
 C22 H22 0.9800 . ?
 C22 C23 1.528(12) . ?
 C22 C24 1.525(12) . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C25 H25 0.9800 . ?
 C25 C26 1.525(14) . ?
 C25 C27 1.505(16) . ?
 C26 H26A 0.9600 . ?
 C26 H26B 0.9600 . ?
 C26 H26C 0.9600 . ?
 C27 H27A 0.9600 . ?
 C27 H27B 0.9600 . ?
 C27 H27C 0.9600 . ?
 C28 H28 0.9800 . ?
 C28 C29 1.536(15) . ?
 C28 C30 1.514(16) . ?
 C29 H29A 0.9600 . ?
 C29 H29B 0.9600 . ?
 C29 H29C 0.9600 . ?
 C30 H30A 0.9600 . ?
 C30 H30B 0.9600 . ?
 C30 H30C 0.9600 . ?
 C31 C32 1.403(10) . ?
 C31 C36 1.424(11) . ?
 C32 C33 1.399(12) . ?
 C32 C37 1.531(11) . ?
 C33 H33 0.9300 . ?
 C33 C34 1.374(12) . ?
 C34 C35 1.375(12) . ?
 C34 C40 1.526(12) . ?
 C35 H35 0.9300 . ?
 C35 C36 1.401(12) . ?
 C36 C43 1.517(11) . ?
 C37 H37 0.9800 . ?
 C37 C38 1.515(14) . ?
 C37 C39 1.530(14) . ?
 C38 H38A 0.9600 . ?
 C38 H38B 0.9600 . ?
 C38 H38C 0.9600 . ?
 C39 H39A 0.9600 . ?
 C39 H39B 0.9600 . ?
 C39 H39C 0.9600 . ?
 C40 H40 0.9800 . ?
 C40 C41 1.518(17) . ?
 C40 C42 1.508(16) . ?
 C41 H41A 0.9600 . ?
 C41 H41B 0.9600 . ?
 C41 H41C 0.9600 . ?
 C42 H42A 0.9600 . ?
 C42 H42B 0.9600 . ?
 C42 H42C 0.9600 . ?
 C43 H43 0.9800 . ?
 C43 C44 1.522(12) . ?
 C43 C45 1.532(13) . ?
 C44 H44A 0.9600 . ?
 C44 H44B 0.9600 . ?
 C44 H44C 0.9600 . ?
 C45 H45A 0.9600 . ?
 C45 H45B 0.9600 . ?
 C45 H45C 0.9600 . ?
 C46 C47 1.432(11) . ?
 C46 C51 1.404(11) . ?
 C47 C48 1.401(12) . ?
 C47 C52 1.516(11) . ?
 C48 H48 0.9300 . ?
 C48 C49 1.376(12) . ?
 C49 C50 1.386(13) . ?
 C49 C55 1.519(12) . ?
 C50 H50 0.9300 . ?
 C50 C51 1.401(12) . ?
 C51 C58 1.526(11) . ?
 C52 H52 0.9800 . ?
 C52 C53 1.526(13) . ?
 C52 C54 1.532(12) . ?
 C53 H53A 0.9600 . ?
 C53 H53B 0.9600 . ?
 C53 H53C 0.9600 . ?
 C54 H54A 0.9600 . ?
 C54 H54B 0.9600 . ?
 C54 H54C 0.9600 . ?
 C55 H55 0.9800 . ?
 C55 C56 1.519(15) . ?
 C55 C57 1.501(16) . ?
 C56 H56A 0.9600 . ?
 C56 H56B 0.9600 . ?
 C56 H56C 0.9600 . ?
 C57 H57A 0.9600 . ?
 C57 H57B 0.9600 . ?
 C57 H57C 0.9600 . ?
 C58 H58 0.9800 . ?
 C58 C59 1.513(12) . ?
 C58 C60 1.535(14) . ?
 C59 H59A 0.9600 . ?
 C59 H59B 0.9600 . ?
 C59 H59C 0.9600 . ?
 C60 H60A 0.9600 . ?
 C60 H60B 0.9600 . ?
 C60 H60C 0.9600 . ?
 C1S H1SA 0.9600 . ?
 C1S H1SB 0.9600 . ?
 C1S H1SC 0.9600 . ?
 C1S C2S 1.46(2) . ?
 C2S H2S 0.9800 . ?
 C2S C3S 1.50(2) . ?
 C2S C7S 1.44(2) . ?
 C3S H3SA 0.9700 . ?
 C3S H3SB 0.9700 . ?
 C3S C4S 1.47(2) . ?
 C4S H4SA 0.9700 . ?
 C4S H4SB 0.9700 . ?
 C4S C5S 1.51(2) . ?
 C5S H5SA 0.9700 . ?
 C5S H5SB 0.9700 . ?
 C5S C6S 1.46(2) . ?
 C6S H6SA 0.9700 . ?
 C6S H6SB 0.9700 . ?
 C6S C7S 1.53(2) . ?
 C7S H7SA 0.9700 . ?
 C7S H7SB 0.9700 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P1 Ge1 P2 103.98(8) . . ?
 C1 P1 Ge1 107.8(3) . . ?
 C1 P1 C16 108.9(3) . . ?
 C16 P1 Ge1 143.3(3) . . ?
 C31 P2 Ge1 89.2(2) . . ?
 C46 P2 Ge1 117.7(3) . . ?
 C46 P2 C31 104.6(3) . . ?
 C2 C1 P1 121.7(6) . . ?
 C6 C1 P1 120.2(6) . . ?
 C6 C1 C2 118.0(7) . . ?
 C1 C2 C7 124.4(7) . . ?
 C3 C2 C1 118.3(7) . . ?
 C3 C2 C7 117.3(7) . . ?
 C2 C3 H3 118.1 . . ?
 C4 C3 C2 123.7(8) . . ?
 C4 C3 H3 118.1 . . ?
 C3 C4 C5 117.0(8) . . ?
 C3 C4 C10 122.3(8) . . ?
 C5 C4 C10 120.7(8) . . ?
 C4 C5 H5 118.2 . . ?
 C4 C5 C6 123.7(8) . . ?
 C6 C5 H5 118.2 . . ?
 C1 C6 C13 121.2(7) . . ?
 C5 C6 C1 119.4(7) . . ?
 C5 C6 C13 119.5(7) . . ?
 C2 C7 H7 107.5 . . ?
 C8 C7 C2 110.4(8) . . ?
 C8 C7 H7 107.5 . . ?
 C9 C7 C2 113.0(7) . . ?
 C9 C7 H7 107.5 . . ?
 C9 C7 C8 110.7(7) . . ?
 C7 C8 H8A 109.5 . . ?
 C7 C8 H8B 109.5 . . ?
 C7 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C7 C9 H9A 109.5 . . ?
 C7 C9 H9B 109.5 . . ?
 C7 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C4 C10 H10 106.6 . . ?
 C11 C10 C4 110.2(9) . . ?
 C11 C10 H10 106.6 . . ?
 C12 C10 C4 114.1(9) . . ?
 C12 C10 H10 106.6 . . ?
 C12 C10 C11 112.2(11) . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C10 C12 H12A 109.5 . . ?
 C10 C12 H12B 109.5 . . ?
 C10 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C6 C13 H13 107.7 . . ?
 C6 C13 C14 111.2(7) . . ?
 C6 C13 C15 111.0(7) . . ?
 C14 C13 H13 107.7 . . ?
 C15 C13 H13 107.7 . . ?
 C15 C13 C14 111.4(8) . . ?
 C13 C14 H14A 109.5 . . ?
 C13 C14 H14B 109.5 . . ?
 C13 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C13 C15 H15A 109.5 . . ?
 C13 C15 H15B 109.5 . . ?
 C13 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C17 C16 P1 120.6(6) . . ?
 C17 C16 C21 118.8(7) . . ?
 C21 C16 P1 120.5(6) . . ?
 C16 C17 C22 123.0(7) . . ?
 C18 C17 C16 120.3(7) . . ?
 C18 C17 C22 116.7(7) . . ?
 C17 C18 H18 119.2 . . ?
 C19 C18 C17 121.7(8) . . ?
 C19 C18 H18 119.2 . . ?
 C18 C19 C25 120.7(8) . . ?
 C20 C19 C18 117.3(8) . . ?
 C20 C19 C25 122.0(8) . . ?
 C19 C20 H20 118.2 . . ?
 C19 C20 C21 123.7(7) . . ?
 C21 C20 H20 118.2 . . ?
 C16 C21 C28 124.3(7) . . ?
 C20 C21 C16 118.2(7) . . ?
 C20 C21 C28 117.5(7) . . ?
 C17 C22 H22 107.9 . . ?
 C23 C22 C17 111.2(7) . . ?
 C23 C22 H22 107.9 . . ?
 C24 C22 C17 111.7(7) . . ?
 C24 C22 H22 107.9 . . ?
 C24 C22 C23 110.0(7) . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C22 C24 H24A 109.5 . . ?
 C22 C24 H24B 109.5 . . ?
 C22 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C19 C25 H25 107.8 . . ?
 C19 C25 C26 110.6(8) . . ?
 C26 C25 H25 107.8 . . ?
 C27 C25 C19 111.2(8) . . ?
 C27 C25 H25 107.8 . . ?
 C27 C25 C26 111.6(9) . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C25 C27 H27A 109.5 . . ?
 C25 C27 H27B 109.5 . . ?
 C25 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C21 C28 H28 108.2 . . ?
 C21 C28 C29 111.4(8) . . ?
 C21 C28 C30 111.4(9) . . ?
 C29 C28 H28 108.2 . . ?
 C30 C28 H28 108.2 . . ?
 C30 C28 C29 109.3(8) . . ?
 C28 C29 H29A 109.5 . . ?
 C28 C29 H29B 109.5 . . ?
 C28 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C28 C30 H30A 109.5 . . ?
 C28 C30 H30B 109.5 . . ?
 C28 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C32 C31 P2 117.1(6) . . ?
 C32 C31 C36 118.9(7) . . ?
 C36 C31 P2 124.0(6) . . ?
 C31 C32 C37 123.9(7) . . ?
 C33 C32 C31 119.7(7) . . ?
 C33 C32 C37 116.5(7) . . ?
 C32 C33 H33 118.7 . . ?
 C34 C33 C32 122.6(7) . . ?
 C34 C33 H33 118.7 . . ?
 C33 C34 C35 117.1(8) . . ?
 C33 C34 C40 123.2(8) . . ?
 C35 C34 C40 119.7(8) . . ?
 C34 C35 H35 118.1 . . ?
 C34 C35 C36 123.9(8) . . ?
 C36 C35 H35 118.1 . . ?
 C31 C36 C43 124.1(7) . . ?
 C35 C36 C31 117.8(7) . . ?
 C35 C36 C43 118.0(7) . . ?
 C32 C37 H37 107.2 . . ?
 C38 C37 C32 111.2(8) . . ?
 C38 C37 H37 107.2 . . ?
 C38 C37 C39 111.2(8) . . ?
 C39 C37 C32 112.4(8) . . ?
 C39 C37 H37 107.2 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C37 C39 H39A 109.5 . . ?
 C37 C39 H39B 109.5 . . ?
 C37 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C34 C40 H40 107.1 . . ?
 C41 C40 C34 110.5(9) . . ?
 C41 C40 H40 107.1 . . ?
 C42 C40 C34 113.1(9) . . ?
 C42 C40 H40 107.1 . . ?
 C42 C40 C41 111.7(10) . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C36 C43 H43 107.2 . . ?
 C36 C43 C44 112.0(7) . . ?
 C36 C43 C45 111.9(8) . . ?
 C44 C43 H43 107.2 . . ?
 C44 C43 C45 111.0(7) . . ?
 C45 C43 H43 107.2 . . ?
 C43 C44 H44A 109.5 . . ?
 C43 C44 H44B 109.5 . . ?
 C43 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C43 C45 H45A 109.5 . . ?
 C43 C45 H45B 109.5 . . ?
 C43 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C47 C46 P2 114.5(6) . . ?
 C51 C46 P2 126.5(6) . . ?
 C51 C46 C47 118.6(7) . . ?
 C46 C47 C52 123.6(7) . . ?
 C48 C47 C46 119.0(7) . . ?
 C48 C47 C52 117.4(7) . . ?
 C47 C48 H48 118.7 . . ?
 C49 C48 C47 122.6(8) . . ?
 C49 C48 H48 118.7 . . ?
 C48 C49 C50 117.7(8) . . ?
 C48 C49 C55 120.8(8) . . ?
 C50 C49 C55 121.5(8) . . ?
 C49 C50 H50 118.6 . . ?
 C49 C50 C51 122.7(8) . . ?
 C51 C50 H50 118.6 . . ?
 C46 C51 C58 122.9(7) . . ?
 C50 C51 C46 119.3(7) . . ?
 C50 C51 C58 117.8(7) . . ?
 C47 C52 H52 107.3 . . ?
 C47 C52 C53 111.6(7) . . ?
 C47 C52 C54 111.9(7) . . ?
 C53 C52 H52 107.3 . . ?
 C53 C52 C54 111.2(8) . . ?
 C54 C52 H52 107.3 . . ?
 C52 C53 H53A 109.5 . . ?
 C52 C53 H53B 109.5 . . ?
 C52 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 C52 C54 H54A 109.5 . . ?
 C52 C54 H54B 109.5 . . ?
 C52 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C49 C55 H55 107.2 . . ?
 C56 C55 C49 111.1(9) . . ?
 C56 C55 H55 107.2 . . ?
 C57 C55 C49 111.9(8) . . ?
 C57 C55 H55 107.2 . . ?
 C57 C55 C56 111.9(9) . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C55 C57 H57A 109.5 . . ?
 C55 C57 H57B 109.5 . . ?
 C55 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C51 C58 H58 106.9 . . ?
 C51 C58 C60 110.8(8) . . ?
 C59 C58 C51 113.6(7) . . ?
 C59 C58 H58 106.9 . . ?
 C59 C58 C60 111.4(8) . . ?
 C60 C58 H58 106.9 . . ?
 C58 C59 H59A 109.5 . . ?
 C58 C59 H59B 109.5 . . ?
 C58 C59 H59C 109.5 . . ?
 H59A C59 H59B 109.5 . . ?
 H59A C59 H59C 109.5 . . ?
 H59B C59 H59C 109.5 . . ?
 C58 C60 H60A 109.5 . . ?
 C58 C60 H60B 109.5 . . ?
 C58 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?
 H1SA C1S H1SB 109.5 . . ?
 H1SA C1S H1SC 109.5 . . ?
 H1SB C1S H1SC 109.5 . . ?
 C2S C1S H1SA 109.5 . . ?
 C2S C1S H1SB 109.5 . . ?
 C2S C1S H1SC 109.5 . . ?
 C1S C2S H2S 108.6 . . ?
 C1S C2S C3S 104(2) . . ?
 C3S C2S H2S 108.6 . . ?
 C7S C2S C1S 113(2) . . ?
 C7S C2S H2S 108.6 . . ?
 C7S C2S C3S 115(2) . . ?
 C2S C3S H3SA 110.5 . . ?
 C2S C3S H3SB 110.5 . . ?
 H3SA C3S H3SB 108.7 . . ?
 C4S C3S C2S 106(2) . . ?
 C4S C3S H3SA 110.5 . . ?
 C4S C3S H3SB 110.5 . . ?
 C3S C4S H4SA 106.1 . . ?
 C3S C4S H4SB 106.1 . . ?
 C3S C4S C5S 125(3) . . ?
 H4SA C4S H4SB 106.3 . . ?
 C5S C4S H4SA 106.1 . . ?
 C5S C4S H4SB 106.1 . . ?
 C4S C5S H5SA 110.9 . . ?
 C4S C5S H5SB 110.9 . . ?
 H5SA C5S H5SB 108.9 . . ?
 C6S C5S C4S 104(3) . . ?
 C6S C5S H5SA 110.9 . . ?
 C6S C5S H5SB 110.9 . . ?
 C5S C6S H6SA 108.4 . . ?
 C5S C6S H6SB 108.4 . . ?
 C5S C6S C7S 115(2) . . ?
 H6SA C6S H6SB 107.5 . . ?
 C7S C6S H6SA 108.4 . . ?
 C7S C6S H6SB 108.4 . . ?
 C2S C7S C6S 111(2) . . ?
 C2S C7S H7SA 109.4 . . ?
 C2S C7S H7SB 109.4 . . ?
 C6S C7S H7SA 109.4 . . ?
 C6S C7S H7SB 109.4 . . ?
 H7SA C7S H7SB 108.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Ge1 P1 C1 C2 -60.2(7) . . . . ?
 Ge1 P1 C1 C6 116.2(6) . . . . ?
 Ge1 P1 C16 C17 131.2(5) . . . . ?
 Ge1 P1 C16 C21 -52.7(9) . . . . ?
 Ge1 P2 C31 C32 -108.5(6) . . . . ?
 Ge1 P2 C31 C36 70.9(6) . . . . ?
 Ge1 P2 C46 C47 -164.9(5) . . . . ?
 Ge1 P2 C46 C51 22.2(8) . . . . ?
 P1 C1 C2 C3 177.7(7) . . . . ?
 P1 C1 C2 C7 -5.0(12) . . . . ?
 P1 C1 C6 C5 -178.9(7) . . . . ?
 P1 C1 C6 C13 1.5(11) . . . . ?
 P1 C16 C17 C18 174.2(6) . . . . ?
 P1 C16 C17 C22 -7.9(11) . . . . ?
 P1 C16 C21 C20 -174.0(6) . . . . ?
 P1 C16 C21 C28 6.6(12) . . . . ?
 P2 C31 C32 C33 179.7(6) . . . . ?
 P2 C31 C32 C37 0.9(11) . . . . ?
 P2 C31 C36 C35 178.9(6) . . . . ?
 P2 C31 C36 C43 -1.6(11) . . . . ?
 P2 C46 C47 C48 -175.8(6) . . . . ?
 P2 C46 C47 C52 4.5(10) . . . . ?
 P2 C46 C51 C50 174.5(6) . . . . ?
 P2 C46 C51 C58 -4.7(12) . . . . ?
 C1 P1 C16 C17 -50.3(7) . . . . ?
 C1 P1 C16 C21 125.8(7) . . . . ?
 C1 C2 C3 C4 0.2(14) . . . . ?
 C1 C2 C7 C8 112.7(10) . . . . ?
 C1 C2 C7 C9 -122.8(9) . . . . ?
 C1 C6 C13 C14 -122.5(9) . . . . ?
 C1 C6 C13 C15 112.8(10) . . . . ?
 C2 C1 C6 C5 -2.4(12) . . . . ?
 C2 C1 C6 C13 178.0(8) . . . . ?
 C2 C3 C4 C5 -0.5(15) . . . . ?
 C2 C3 C4 C10 -179.3(9) . . . . ?
 C3 C2 C7 C8 -69.9(10) . . . . ?
 C3 C2 C7 C9 54.6(11) . . . . ?
 C3 C4 C5 C6 -0.8(15) . . . . ?
 C3 C4 C10 C11 99.5(13) . . . . ?
 C3 C4 C10 C12 -27.8(15) . . . . ?
 C4 C5 C6 C1 2.3(14) . . . . ?
 C4 C5 C6 C13 -178.1(9) . . . . ?
 C5 C4 C10 C11 -79.3(14) . . . . ?
 C5 C4 C10 C12 153.4(11) . . . . ?
 C5 C6 C13 C14 57.9(11) . . . . ?
 C5 C6 C13 C15 -66.8(11) . . . . ?
 C6 C1 C2 C3 1.2(12) . . . . ?
 C6 C1 C2 C7 178.6(8) . . . . ?
 C7 C2 C3 C4 -177.3(9) . . . . ?
 C10 C4 C5 C6 178.0(9) . . . . ?
 C16 P1 C1 C2 120.8(7) . . . . ?
 C16 P1 C1 C6 -62.8(7) . . . . ?
 C16 C17 C18 C19 0.0(13) . . . . ?
 C16 C17 C22 C23 113.4(9) . . . . ?
 C16 C17 C22 C24 -123.2(9) . . . . ?
 C16 C21 C28 C29 -118.8(10) . . . . ?
 C16 C21 C28 C30 118.9(10) . . . . ?
 C17 C16 C21 C20 2.2(12) . . . . ?
 C17 C16 C21 C28 -177.2(8) . . . . ?
 C17 C18 C19 C20 1.8(13) . . . . ?
 C17 C18 C19 C25 -179.0(8) . . . . ?
 C18 C17 C22 C23 -68.6(10) . . . . ?
 C18 C17 C22 C24 54.8(10) . . . . ?
 C18 C19 C20 C21 -1.5(14) . . . . ?
 C18 C19 C25 C26 118.8(10) . . . . ?
 C18 C19 C25 C27 -116.7(11) . . . . ?
 C19 C20 C21 C16 -0.5(14) . . . . ?
 C19 C20 C21 C28 179.0(9) . . . . ?
 C20 C19 C25 C26 -62.0(12) . . . . ?
 C20 C19 C25 C27 62.5(13) . . . . ?
 C20 C21 C28 C29 61.8(11) . . . . ?
 C20 C21 C28 C30 -60.5(12) . . . . ?
 C21 C16 C17 C18 -2.0(12) . . . . ?
 C21 C16 C17 C22 175.9(7) . . . . ?
 C22 C17 C18 C19 -178.0(8) . . . . ?
 C25 C19 C20 C21 179.3(9) . . . . ?
 C31 P2 C46 C47 -68.0(6) . . . . ?
 C31 P2 C46 C51 119.1(7) . . . . ?
 C31 C32 C33 C34 1.8(13) . . . . ?
 C31 C32 C37 C38 113.3(9) . . . . ?
 C31 C32 C37 C39 -121.2(9) . . . . ?
 C31 C36 C43 C44 111.2(9) . . . . ?
 C31 C36 C43 C45 -123.4(9) . . . . ?
 C32 C31 C36 C35 -1.8(11) . . . . ?
 C32 C31 C36 C43 177.8(8) . . . . ?
 C32 C33 C34 C35 -2.2(13) . . . . ?
 C32 C33 C34 C40 -178.9(9) . . . . ?
 C33 C32 C37 C38 -65.5(11) . . . . ?
 C33 C32 C37 C39 60.0(11) . . . . ?
 C33 C34 C35 C36 0.5(13) . . . . ?
 C33 C34 C40 C41 100.7(12) . . . . ?
 C33 C34 C40 C42 -25.3(14) . . . . ?
 C34 C35 C36 C31 1.4(13) . . . . ?
 C34 C35 C36 C43 -178.2(8) . . . . ?
 C35 C34 C40 C41 -76.0(12) . . . . ?
 C35 C34 C40 C42 158.0(10) . . . . ?
 C35 C36 C43 C44 -69.2(11) . . . . ?
 C35 C36 C43 C45 56.2(10) . . . . ?
 C36 C31 C32 C33 0.3(12) . . . . ?
 C36 C31 C32 C37 -178.4(8) . . . . ?
 C37 C32 C33 C34 -179.4(8) . . . . ?
 C40 C34 C35 C36 177.4(8) . . . . ?
 C46 P2 C31 C32 133.1(6) . . . . ?
 C46 P2 C31 C36 -47.6(7) . . . . ?
 C46 C47 C48 C49 0.9(13) . . . . ?
 C46 C47 C52 C53 112.3(9) . . . . ?
 C46 C47 C52 C54 -122.3(9) . . . . ?
 C46 C51 C58 C59 -137.9(9) . . . . ?
 C46 C51 C58 C60 95.8(9) . . . . ?
 C47 C46 C51 C50 1.9(11) . . . . ?
 C47 C46 C51 C58 -177.3(7) . . . . ?
 C47 C48 C49 C50 1.0(14) . . . . ?
 C47 C48 C49 C55 -179.8(8) . . . . ?
 C48 C47 C52 C53 -67.5(10) . . . . ?
 C48 C47 C52 C54 57.9(10) . . . . ?
 C48 C49 C50 C51 -1.4(14) . . . . ?
 C48 C49 C55 C56 111.2(10) . . . . ?
 C48 C49 C55 C57 -122.9(11) . . . . ?
 C49 C50 C51 C46 0.0(13) . . . . ?
 C49 C50 C51 C58 179.2(8) . . . . ?
 C50 C49 C55 C56 -69.6(12) . . . . ?
 C50 C49 C55 C57 56.3(13) . . . . ?
 C50 C51 C58 C59 42.9(12) . . . . ?
 C50 C51 C58 C60 -83.4(9) . . . . ?
 C51 C46 C47 C48 -2.3(11) . . . . ?
 C51 C46 C47 C52 177.9(7) . . . . ?
 C52 C47 C48 C49 -179.3(8) . . . . ?
 C55 C49 C50 C51 179.3(9) . . . . ?
 C1S C2S C3S C4S -171(3) . . . . ?
 C1S C2S C7S C6S 173(2) . . . . ?
 C2S C3S C4S C5S 48(5) . . . . ?
 C3S C2S C7S C6S 55(4) . . . . ?
 C3S C4S C5S C6S -48(5) . . . . ?
 C4S C5S C6S C7S 48(4) . . . . ?
 C5S C6S C7S C2S -57(4) . . . . ?
 C7S C2S C3S C4S -48(4) . . . . ?

loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 0 1 -1 0.2050 0.0023 1.0014 -1.0001 0.0968 -0.0987 -0.0549
 0 -1 -1 0.1766 -0.0004 -0.9983 -1.0003 0.0659 -0.0853 0.1025
 0 -4 1 0.1443 -0.0062 -4.0008 0.9999 -0.1431 0.1188 0.2910
 0 1 2 0.1428 -0.0006 0.9968 2.0005 -0.1472 0.1774 -0.1263
 0 1 0 0.1798 0.0013 0.9998 0.0001 0.0154 -0.0067 -0.0787
 1 0 0 0.0357 1.0000 0.0004 -0.0001 0.0414 0.0378 0.0049
 -1 0 0 0.0357 -1.0000 -0.0004 0.0001 -0.0414 -0.0378 -0.0049
 0 -1 0 0.1528 -0.0013 -0.9998 -0.0001 -0.0154 0.0067 0.0787
 0 -1 1 0.1504 -0.0023 -1.0014 1.0001 -0.0968 0.0987 0.0549

#===END

data_7Sn_kji140010
_audit_creation_date              2014-05-05
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number            2013-4
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          'C60 H92 P2 Sn'
_chemical_formula_sum             'C60 H92 P2 Sn'
_chemical_formula_weight          993.96
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C60 H92 P2 Sn1'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn' 'Sn' -0.6537 1.4246
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    10.2388(3)
_cell_length_b                    13.9719(5)
_cell_length_c                    21.0210(5)
_cell_angle_alpha                 94.468(2)
_cell_angle_beta                  91.085(2)
_cell_angle_gamma                 104.252(3)
_cell_volume                      2903.48(15)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     20083
_cell_measurement_temperature     150.00(10)
_cell_measurement_theta_max       28.9960
_cell_measurement_theta_min       3.0350
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.529
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.84754
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             'dark yellow'
_exptl_crystal_colour_lustre      .
_exptl_crystal_colour_modifier    dark
_exptl_crystal_colour_primary     yellow
_exptl_crystal_density_diffrn     1.137
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              1064
_exptl_crystal_size_max           0.31
_exptl_crystal_size_mid           0.19
_exptl_crystal_size_min           0.11
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0642
_diffrn_reflns_av_unetI/netI      0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_number             94717
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full         26.000
_diffrn_reflns_theta_max          29.443
_diffrn_reflns_theta_min          2.884
_diffrn_ambient_temperature       150.00(10)
_diffrn_detector_area_resol_mean  10.3968
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type   'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       -0.0079681000
_diffrn_orient_matrix_UB_12       0.0121452000
_diffrn_orient_matrix_UB_13       -0.0317433000
_diffrn_orient_matrix_UB_21       0.0155024000
_diffrn_orient_matrix_UB_22       0.0510306000
_diffrn_orient_matrix_UB_23       0.0108460000
_diffrn_orient_matrix_UB_31       0.0693751000
_diffrn_orient_matrix_UB_32       0.0034597000
_diffrn_orient_matrix_UB_33       -0.0046922000
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 11265
_reflns_number_total              14248
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      25.30
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution     'XT (Sheldrick, 2008)'
_refine_diff_density_max          0.823
_refine_diff_density_min          -0.724
_refine_diff_density_rms          0.083
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.041
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      592
_refine_ls_number_reflns          14248
_refine_ls_number_restraints      495
_refine_ls_R_factor_all           0.0649
_refine_ls_R_factor_gt            0.0428
_refine_ls_restrained_S_all       1.029
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0357P)²+3.2248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0891
_refine_ls_wR_factor_ref          0.1007
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C22(H22), C25(H25), C28(H28), C37(H37), C40(H40),
 C43(H43), C52(H52), C55(H55), C58(H58)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C20(H20), C33(H33), C35(H35), C48(H48), C50(H50)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Sn1 Sn 0.17250(2) 0.40852(2) 0.23752(2) 0.02431(6) Uani 1 1 d . . . . .
 P1 P -0.07861(6) 0.34742(4) 0.26321(3) 0.01948(12) Uani 1 1 d . . . . .
 P2 P 0.13892(6) 0.58307(5) 0.22808(3) 0.02080(13) Uani 1 1 d . . . . .
 C1 C -0.1178(2) 0.23967(17) 0.31261(11) 0.0202(5) Uani 1 1 d . . . . .
 C2 C -0.2501(2) 0.17698(18) 0.30498(11) 0.0233(5) Uani 1 1 d . . . . .
 C3 C -0.2885(3) 0.0992(2) 0.34311(13) 0.0316(6) Uani 1 1 d . . . . .
 H3 H -0.3746 0.0576 0.3367 0.038 Uiso 1 1 calc R . . . .
 C4 C -0.2045(3) 0.0806(2) 0.39037(13) 0.0344(6) Uani 1 1 d . . . . .
 C5 C -0.0775(3) 0.1443(2) 0.39903(13) 0.0317(6) Uani 1 1 d . . . . .
 H5 H -0.0196 0.1337 0.4309 0.038 Uiso 1 1 calc R . . . .
 C6 C -0.0328(2) 0.22351(19) 0.36209(11) 0.0241(5) Uani 1 1 d . . . . .
 C7 C -0.3557(2) 0.19321(19) 0.25784(11) 0.0240(5) Uani 1 1 d . . . . .
 H7 H -0.3139 0.2522 0.2363 0.029 Uiso 1 1 calc R . . . .
 C8 C -0.4006(4) 0.1078(2) 0.20643(17) 0.0527(9) Uani 1 1 d . . . . .
 H8A H -0.3256 0.1026 0.1808 0.079 Uiso 1 1 calc GR . . . .
 H8B H -0.4713 0.1198 0.1799 0.079 Uiso 1 1 calc GR . . . .
 H8C H -0.4334 0.0472 0.2261 0.079 Uiso 1 1 calc GR . . . .
 C9 C -0.4757(3) 0.2148(3) 0.29230(16) 0.0549(9) Uani 1 1 d . . . . .
 H9A H -0.5186 0.1587 0.3145 0.082 Uiso 1 1 calc GR . . . .
 H9B H -0.5389 0.2277 0.2618 0.082 Uiso 1 1 calc GR . . . .
 H9C H -0.4455 0.2718 0.3224 0.082 Uiso 1 1 calc GR . . . .
 C10 C -0.2496(3) -0.0085(3) 0.42940(17) 0.0511(8) Uani 1 1 d . . . . .
 H10 H -0.3478 -0.0315 0.4235 0.061 Uiso 1 1 calc R . . . .
 C11 C -0.1916(5) -0.0921(3) 0.4046(2) 0.0830(14) Uani 1 1 d . . . . .
 H11A H -0.2208 -0.1111 0.3608 0.125 Uiso 1 1 calc GR . . . .
 H11B H -0.2220 -0.1475 0.4295 0.125 Uiso 1 1 calc GR . . . .
 H11C H -0.0950 -0.0711 0.4077 0.125 Uiso 1 1 calc GR . . . .
 C12 C -0.2186(4) 0.0175(3) 0.50037(19) 0.0723(12) Uani 1 1 d . . . . .
 H12A H -0.1227 0.0356 0.5084 0.108 Uiso 1 1 calc GR . . . .
 H12B H -0.2582 -0.0388 0.5232 0.108 Uiso 1 1 calc GR . . . .
 H12C H -0.2553 0.0721 0.5144 0.108 Uiso 1 1 calc GR . . . .
 C13 C 0.1079(2) 0.2889(2) 0.37879(12) 0.0307(6) Uani 1 1 d . . . . .
 H13 H 0.1228 0.3435 0.3510 0.037 Uiso 1 1 calc R . . . .
 C14 C 0.1220(3) 0.3349(3) 0.44776(14) 0.0444(7) Uani 1 1 d . . . . .
 H14A H 0.0520 0.3687 0.4554 0.067 Uiso 1 1 calc GR . . . .
 H14B H 0.2084 0.3812 0.4548 0.067 Uiso 1 1 calc GR . . . .
 H14C H 0.1144 0.2837 0.4764 0.067 Uiso 1 1 calc GR . . . .
 C15 C 0.2174(3) 0.2346(3) 0.36619(15) 0.0480(8) Uani 1 1 d . . . . .
 H15A H 0.2074 0.1815 0.3936 0.072 Uiso 1 1 calc GR . . . .
 H15B H 0.3043 0.2798 0.3746 0.072 Uiso 1 1 calc GR . . . .
 H15C H 0.2100 0.2079 0.3224 0.072 Uiso 1 1 calc GR . . . .
 C16 C -0.0925(2) 0.29473(17) 0.17810(11) 0.0197(5) Uani 1 1 d . . . . .
 C17 C -0.1719(2) 0.33276(17) 0.13495(11) 0.0210(5) Uani 1 1 d . . . . .
 C18 C -0.1753(2) 0.30281(18) 0.07003(11) 0.0230(5) Uani 1 1 d . . . . .
 H18 H -0.2269 0.3286 0.0422 0.028 Uiso 1 1 calc R . . . .
 C19 C -0.1051(2) 0.23613(18) 0.04504(11) 0.0244(5) Uani 1 1 d . . . . .
 C20 C -0.0323(3) 0.19677(19) 0.08753(12) 0.0260(5) Uani 1 1 d . . . . .
 H20 H 0.0129 0.1504 0.0717 0.031 Uiso 1 1 calc R . . . .
 C21 C -0.0235(2) 0.22342(18) 0.15312(11) 0.0213(5) Uani 1 1 d . . . . .
 C22 C -0.2619(2) 0.40088(19) 0.15635(12) 0.0252(5) Uani 1 1 d . . . . .
 H22 H -0.2596 0.4065 0.2031 0.030 Uiso 1 1 calc R . . . .
 C23 C -0.2120(3) 0.50522(19) 0.13515(13) 0.0308(6) Uani 1 1 d . . . . .
 H23A H -0.1245 0.5355 0.1547 0.046 Uiso 1 1 calc GR . . . .
 H23B H -0.2738 0.5441 0.1479 0.046 Uiso 1 1 calc GR . . . .
 H23C H -0.2062 0.5017 0.0895 0.046 Uiso 1 1 calc GR . . . .
 C24 C -0.4087(3) 0.3565(2) 0.13327(13) 0.0317(6) Uani 1 1 d . . . . .
 H24A H -0.4157 0.3556 0.0876 0.048 Uiso 1 1 calc GR . . . .
 H24B H -0.4647 0.3961 0.1521 0.048 Uiso 1 1 calc GR . . . .
 H24C H -0.4378 0.2901 0.1456 0.048 Uiso 1 1 calc GR . . . .
 C25 C -0.1075(3) 0.2085(2) -0.02664(12) 0.0302(6) Uani 1 1 d . . . . .
 H25 H -0.1817 0.2305 -0.0460 0.036 Uiso 1 1 calc R . . . .
 C26 C 0.0218(4) 0.2633(3) -0.05507(15) 0.0555(9) Uani 1 1 d . . . . .
 H26A H 0.0332 0.3334 -0.0463 0.083 Uiso 1 1 calc GR . . . .
 H26B H 0.0171 0.2470 -0.1004 0.083 Uiso 1 1 calc GR . . . .
 H26C H 0.0969 0.2441 -0.0365 0.083 Uiso 1 1 calc GR . . . .
 C27 C -0.1345(5) 0.0976(2) -0.04321(15) 0.0626(11) Uani 1 1 d . . . . .
 H27A H -0.0603 0.0743 -0.0275 0.094 Uiso 1 1 calc GR . . . .
 H27B H -0.1447 0.0836 -0.0887 0.094 Uiso 1 1 calc GR . . . .
 H27C H -0.2157 0.0647 -0.0238 0.094 Uiso 1 1 calc GR . . . .
 C28 C 0.0510(2) 0.16799(19) 0.19471(12) 0.0248(5) Uani 1 1 d . . . . .
 H28 H 0.0680 0.2047 0.2369 0.030 Uiso 1 1 calc R . . . .
 C29 C -0.0379(3) 0.0646(2) 0.20335(15) 0.0362(6) Uani 1 1 d . . . . .
 H29A H -0.1227 0.0705 0.2198 0.054 Uiso 1 1 calc GR . . . .
 H29B H 0.0066 0.0326 0.2328 0.054 Uiso 1 1 calc GR . . . .
 H29C H -0.0532 0.0259 0.1629 0.054 Uiso 1 1 calc GR . . . .
 C30 C 0.1871(3) 0.1593(2) 0.16952(13) 0.0340(6) Uani 1 1 d . . . . .
 H30A H 0.1728 0.1161 0.1308 0.051 Uiso 1 1 calc GR . . . .
 H30B H 0.2342 0.1326 0.2009 0.051 Uiso 1 1 calc GR . . . .
 H30C H 0.2397 0.2236 0.1610 0.051 Uiso 1 1 calc GR . . . .
 C31 C 0.2659(2) 0.66650(18) 0.18243(11) 0.0220(5) Uani 1 1 d . . . . .
 C32 C 0.2949(3) 0.76936(19) 0.20095(12) 0.0278(5) Uani 1 1 d . . . . .
 C33 C 0.3820(3) 0.8350(2) 0.16496(13) 0.0334(6) Uani 1 1 d . . . . .
 H33 H 0.4007 0.9024 0.1775 0.040 Uiso 1 1 calc R . . . .
 C34 C 0.4417(3) 0.8042(2) 0.11143(13) 0.0319(6) Uani 1 1 d . . . . .
 C35 C 0.4090(2) 0.70355(19) 0.09245(12) 0.0273(5) Uani 1 1 d . . . . .
 H35 H 0.4473 0.6815 0.0561 0.033 Uiso 1 1 calc R . . . .
 C36 C 0.3210(2) 0.63429(18) 0.12568(11) 0.0226(5) Uani 1 1 d . . . . .
 C37 C 0.2337(3) 0.8123(2) 0.25847(13) 0.0351(6) Uani 1 1 d . . . . .
 H37 H 0.1740 0.7569 0.2776 0.042 Uiso 1 1 calc R . . . .
 C38 C 0.3411(4) 0.8664(3) 0.30985(16) 0.0622(10) Uani 1 1 d . . . . .
 H38A H 0.3901 0.8210 0.3240 0.093 Uiso 1 1 calc GR . . . .
 H38B H 0.2980 0.8913 0.3454 0.093 Uiso 1 1 calc GR . . . .
 H38C H 0.4023 0.9206 0.2922 0.093 Uiso 1 1 calc GR . . . .
 C39 C 0.1485(4) 0.8801(3) 0.23886(17) 0.0627(11) Uani 1 1 d . . . . .
 H39A H 0.2032 0.9334 0.2176 0.094 Uiso 1 1 calc GR . . . .
 H39B H 0.1122 0.9067 0.2761 0.094 Uiso 1 1 calc GR . . . .
 H39C H 0.0759 0.8434 0.2104 0.094 Uiso 1 1 calc GR . . . .
 C40 C 0.5420(3) 0.8795(2) 0.07594(14) 0.0433(7) Uani 1 1 d . . . . .
 H40 H 0.5273 0.9450 0.0884 0.052 Uiso 1 1 calc R . . . .
 C41 C 0.6841(4) 0.8814(3) 0.0977(2) 0.0731(12) Uani 1 1 d . . . . .
 H41A H 0.6931 0.8930 0.1433 0.110 Uiso 1 1 calc GR . . . .
 H41B H 0.7465 0.9335 0.0787 0.110 Uiso 1 1 calc GR . . . .
 H41C H 0.7030 0.8190 0.0847 0.110 Uiso 1 1 calc GR . . . .
 C42 C 0.5221(4) 0.8621(3) 0.00399(16) 0.0719(13) Uani 1 1 d . . . . .
 H42A H 0.5523 0.8047 -0.0107 0.108 Uiso 1 1 calc GR . . . .
 H42B H 0.5733 0.9189 -0.0153 0.108 Uiso 1 1 calc GR . . . .
 H42C H 0.4283 0.8518 -0.0076 0.108 Uiso 1 1 calc GR . . . .
 C43 C 0.2829(3) 0.52632(18) 0.09969(11) 0.0253(5) Uani 1 1 d . . . . .
 H43 H 0.2860 0.4872 0.1361 0.030 Uiso 1 1 calc R . . . .
 C44 C 0.1388(3) 0.4956(2) 0.07212(13) 0.0329(6) Uani 1 1 d . . . . .
 H44A H 0.0794 0.5143 0.1028 0.049 Uiso 1 1 calc GR . . . .
 H44B H 0.1131 0.4250 0.0622 0.049 Uiso 1 1 calc GR . . . .
 H44C H 0.1331 0.5280 0.0339 0.049 Uiso 1 1 calc GR . . . .
 C45 C 0.3787(3) 0.4976(2) 0.05113(13) 0.0337(6) Uani 1 1 d . . . . .
 H45A H 0.3714 0.5287 0.0126 0.051 Uiso 1 1 calc GR . . . .
 H45B H 0.3553 0.4269 0.0419 0.051 Uiso 1 1 calc GR . . . .
 H45C H 0.4697 0.5190 0.0684 0.051 Uiso 1 1 calc GR . . . .
 C46 C 0.2168(2) 0.59752(18) 0.31088(11) 0.0225(5) Uani 1 1 d . . . . .
 C47 C 0.1290(3) 0.6060(2) 0.36190(12) 0.0280(5) Uani 1 1 d . . . . .
 C48 C 0.1835(3) 0.6319(2) 0.42366(12) 0.0335(6) Uani 1 1 d . . . . .
 H48 H 0.1257 0.6384 0.4564 0.040 Uiso 1 1 calc R . . . .
 C49 C 0.3192(3) 0.6483(2) 0.43863(13) 0.0349(6) Uani 1 1 d . . . . .
 C50 C 0.4019(3) 0.6332(2) 0.38937(12) 0.0325(6) Uani 1 1 d . . . . .
 H50 H 0.4932 0.6412 0.3990 0.039 Uiso 1 1 calc R . . . .
 C51 C 0.3553(2) 0.60656(19) 0.32589(11) 0.0254(5) Uani 1 1 d . . . . .
 C52 C -0.0229(3) 0.5913(2) 0.35194(13) 0.0350(6) Uani 1 1 d . . . . .
 H52 H -0.0469 0.5658 0.3074 0.042 Uiso 1 1 calc R . . . .
 C53 C -0.1029(3) 0.5156(2) 0.39419(13) 0.0412(7) Uani 1 1 d . . . . .
 H53A H -0.0763 0.4545 0.3872 0.062 Uiso 1 1 calc GR . . . .
 H53B H -0.1975 0.5043 0.3838 0.062 Uiso 1 1 calc GR . . . .
 H53C H -0.0853 0.5405 0.4382 0.062 Uiso 1 1 calc GR . . . .
 C54 C -0.0622(3) 0.6899(3) 0.36265(17) 0.0504(8) Uani 1 1 d . . . . .
 H54A H -0.0319 0.7198 0.4047 0.076 Uiso 1 1 calc GR . . . .
 H54B H -0.1585 0.6783 0.3584 0.076 Uiso 1 1 calc GR . . . .
 H54C H -0.0210 0.7333 0.3315 0.076 Uiso 1 1 calc GR . . . .
 C55 C 0.3745(3) 0.6815(2) 0.50640(13) 0.0420(7) Uani 1 1 d . . . . .
 H55 H 0.2975 0.6864 0.5323 0.050 Uiso 1 1 calc R . . . .
 C56 C 0.4360(4) 0.6061(3) 0.53395(15) 0.0526(9) Uani 1 1 d . . . . .
 H56A H 0.3720 0.5427 0.5299 0.079 Uiso 1 1 calc GR . . . .
 H56B H 0.4603 0.6256 0.5782 0.079 Uiso 1 1 calc GR . . . .
 H56C H 0.5152 0.6017 0.5113 0.079 Uiso 1 1 calc GR . . . .
 C57 C 0.4692(4) 0.7831(3) 0.51073(16) 0.0582(9) Uani 1 1 d . . . . .
 H57A H 0.5470 0.7813 0.4863 0.087 Uiso 1 1 calc GR . . . .
 H57B H 0.4968 0.8040 0.5546 0.087 Uiso 1 1 calc GR . . . .
 H57C H 0.4241 0.8290 0.4940 0.087 Uiso 1 1 calc GR . . . .
 C58 C 0.4603(3) 0.5912(2) 0.27771(12) 0.0297(6) Uani 1 1 d . . . . .
 H58 H 0.4127 0.5671 0.2365 0.036 Uiso 1 1 calc R . . . .
 C59 C 0.5653(3) 0.6876(2) 0.26843(14) 0.0400(7) Uani 1 1 d . . . . .
 H59A H 0.5207 0.7354 0.2541 0.060 Uiso 1 1 calc GR . . . .
 H59B H 0.6274 0.6749 0.2372 0.060 Uiso 1 1 calc GR . . . .
 H59C H 0.6135 0.7130 0.3082 0.060 Uiso 1 1 calc GR . . . .
 C60 C 0.5304(3) 0.5124(2) 0.29721(14) 0.0396(7) Uani 1 1 d . . . . .
 H60A H 0.5772 0.5339 0.3378 0.059 Uiso 1 1 calc GR . . . .
 H60B H 0.5936 0.5029 0.2657 0.059 Uiso 1 1 calc GR . . . .
 H60C H 0.4643 0.4511 0.3004 0.059 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Sn1 P1 2.5836(6) . ?
 Sn1 P2 2.5673(7) . ?
 P1 C1 1.862(2) . ?
 P1 C16 1.870(2) . ?
 P2 C31 1.856(2) . ?
 P2 C46 1.876(2) . ?
 C1 C2 1.419(3) . ?
 C1 C6 1.411(3) . ?
 C2 C3 1.384(4) . ?
 C2 C7 1.522(3) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.383(4) . ?
 C4 C5 1.383(4) . ?
 C4 C10 1.525(4) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.391(4) . ?
 C6 C13 1.522(3) . ?
 C7 H7 0.9800 . ?
 C7 C8 1.521(4) . ?
 C7 C9 1.520(4) . ?
 C8 H8A 0.9600 . ?
 C8 H8B 0.9600 . ?
 C8 H8C 0.9600 . ?
 C9 H9A 0.9600 . ?
 C9 H9B 0.9600 . ?
 C9 H9C 0.9600 . ?
 C10 H10 0.9800 . ?
 C10 C11 1.498(6) . ?
 C10 C12 1.516(5) . ?
 C11 H11A 0.9600 . ?
 C11 H11B 0.9600 . ?
 C11 H11C 0.9600 . ?
 C12 H12A 0.9600 . ?
 C12 H12B 0.9600 . ?
 C12 H12C 0.9600 . ?
 C13 H13 0.9800 . ?
 C13 C14 1.529(4) . ?
 C13 C15 1.517(4) . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C16 C17 1.423(3) . ?
 C16 C21 1.431(3) . ?
 C17 C18 1.393(3) . ?
 C17 C22 1.529(3) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.389(3) . ?
 C19 C20 1.382(3) . ?
 C19 C25 1.524(3) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.395(3) . ?
 C21 C28 1.522(3) . ?
 C22 H22 0.9800 . ?
 C22 C23 1.526(4) . ?
 C22 C24 1.532(4) . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C25 H25 0.9800 . ?
 C25 C26 1.516(4) . ?
 C25 C27 1.517(4) . ?
 C26 H26A 0.9600 . ?
 C26 H26B 0.9600 . ?
 C26 H26C 0.9600 . ?
 C27 H27A 0.9600 . ?
 C27 H27B 0.9600 . ?
 C27 H27C 0.9600 . ?
 C28 H28 0.9800 . ?
 C28 C29 1.532(4) . ?
 C28 C30 1.529(3) . ?
 C29 H29A 0.9600 . ?
 C29 H29B 0.9600 . ?
 C29 H29C 0.9600 . ?
 C30 H30A 0.9600 . ?
 C30 H30B 0.9600 . ?
 C30 H30C 0.9600 . ?
 C31 C32 1.415(3) . ?
 C31 C36 1.418(3) . ?
 C32 C33 1.393(4) . ?
 C32 C37 1.522(4) . ?
 C33 H33 0.9300 . ?
 C33 C34 1.380(4) . ?
 C34 C35 1.388(4) . ?
 C34 C40 1.528(4) . ?
 C35 H35 0.9300 . ?
 C35 C36 1.391(3) . ?
 C36 C43 1.517(3) . ?
 C37 H37 0.9800 . ?
 C37 C38 1.538(4) . ?
 C37 C39 1.510(4) . ?
 C38 H38A 0.9600 . ?
 C38 H38B 0.9600 . ?
 C38 H38C 0.9600 . ?
 C39 H39A 0.9600 . ?
 C39 H39B 0.9600 . ?
 C39 H39C 0.9600 . ?
 C40 H40 0.9800 . ?
 C40 C41 1.510(5) . ?
 C40 C42 1.515(4) . ?
 C41 H41A 0.9600 . ?
 C41 H41B 0.9600 . ?
 C41 H41C 0.9600 . ?
 C42 H42A 0.9600 . ?
 C42 H42B 0.9600 . ?
 C42 H42C 0.9600 . ?
 C43 H43 0.9800 . ?
 C43 C44 1.521(4) . ?
 C43 C45 1.528(3) . ?
 C44 H44A 0.9600 . ?
 C44 H44B 0.9600 . ?
 C44 H44C 0.9600 . ?
 C45 H45A 0.9600 . ?
 C45 H45B 0.9600 . ?
 C45 H45C 0.9600 . ?
 C46 C47 1.429(3) . ?
 C46 C51 1.419(3) . ?
 C47 C48 1.388(4) . ?
 C47 C52 1.526(4) . ?
 C48 H48 0.9300 . ?
 C48 C49 1.378(4) . ?
 C49 C50 1.386(4) . ?
 C49 C55 1.517(4) . ?
 C50 H50 0.9300 . ?
 C50 C51 1.400(3) . ?
 C51 C58 1.533(3) . ?
 C52 H52 0.9800 . ?
 C52 C53 1.525(4) . ?
 C52 C54 1.528(4) . ?
 C53 H53A 0.9600 . ?
 C53 H53B 0.9600 . ?
 C53 H53C 0.9600 . ?
 C54 H54A 0.9600 . ?
 C54 H54B 0.9600 . ?
 C54 H54C 0.9600 . ?
 C55 H55 0.9800 . ?
 C55 C56 1.501(5) . ?
 C55 C57 1.505(5) . ?
 C56 H56A 0.9600 . ?
 C56 H56B 0.9600 . ?
 C56 H56C 0.9600 . ?
 C57 H57A 0.9600 . ?
 C57 H57B 0.9600 . ?
 C57 H57C 0.9600 . ?
 C58 H58 0.9800 . ?
 C58 C59 1.531(4) . ?
 C58 C60 1.530(4) . ?
 C59 H59A 0.9600 . ?
 C59 H59B 0.9600 . ?
 C59 H59C 0.9600 . ?
 C60 H60A 0.9600 . ?
 C60 H60B 0.9600 . ?
 C60 H60C 0.9600 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Sn1 P1 89.62(2) . . ?
 C1 P1 Sn1 114.93(7) . . ?
 C1 P1 C16 106.32(10) . . ?
 C16 P1 Sn1 82.37(7) . . ?
 C31 P2 Sn1 116.19(8) . . ?
 C31 P2 C46 104.35(11) . . ?
 C46 P2 Sn1 79.20(8) . . ?
 C2 C1 P1 116.64(17) . . ?
 C6 C1 P1 124.88(18) . . ?
 C6 C1 C2 118.0(2) . . ?
 C1 C2 C7 122.9(2) . . ?
 C3 C2 C1 119.6(2) . . ?
 C3 C2 C7 117.5(2) . . ?
 C2 C3 H3 118.5 . . ?
 C4 C3 C2 122.9(2) . . ?
 C4 C3 H3 118.5 . . ?
 C3 C4 C10 120.9(3) . . ?
 C5 C4 C3 117.0(2) . . ?
 C5 C4 C10 122.0(3) . . ?
 C4 C5 H5 118.6 . . ?
 C4 C5 C6 122.7(2) . . ?
 C6 C5 H5 118.6 . . ?
 C1 C6 C13 123.8(2) . . ?
 C5 C6 C1 119.6(2) . . ?
 C5 C6 C13 116.5(2) . . ?
 C2 C7 H7 107.2 . . ?
 C8 C7 C2 112.9(2) . . ?
 C8 C7 H7 107.2 . . ?
 C9 C7 C2 111.1(2) . . ?
 C9 C7 H7 107.2 . . ?
 C9 C7 C8 111.1(3) . . ?
 C7 C8 H8A 109.5 . . ?
 C7 C8 H8B 109.5 . . ?
 C7 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C7 C9 H9A 109.5 . . ?
 C7 C9 H9B 109.5 . . ?
 C7 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C4 C10 H10 107.1 . . ?
 C11 C10 C4 110.8(3) . . ?
 C11 C10 H10 107.1 . . ?
 C11 C10 C12 111.7(3) . . ?
 C12 C10 C4 112.7(3) . . ?
 C12 C10 H10 107.1 . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C10 C12 H12A 109.5 . . ?
 C10 C12 H12B 109.5 . . ?
 C10 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C6 C13 H13 107.2 . . ?
 C6 C13 C14 112.3(2) . . ?
 C14 C13 H13 107.2 . . ?
 C15 C13 C6 112.6(2) . . ?
 C15 C13 H13 107.2 . . ?
 C15 C13 C14 110.0(2) . . ?
 C13 C14 H14A 109.5 . . ?
 C13 C14 H14B 109.5 . . ?
 C13 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C13 C15 H15A 109.5 . . ?
 C13 C15 H15B 109.5 . . ?
 C13 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C17 C16 P1 117.06(17) . . ?
 C17 C16 C21 118.2(2) . . ?
 C21 C16 P1 124.60(17) . . ?
 C16 C17 C22 123.4(2) . . ?
 C18 C17 C16 119.3(2) . . ?
 C18 C17 C22 117.2(2) . . ?
 C17 C18 H18 118.6 . . ?
 C19 C18 C17 122.9(2) . . ?
 C19 C18 H18 118.6 . . ?
 C18 C19 C25 121.0(2) . . ?
 C20 C19 C18 117.5(2) . . ?
 C20 C19 C25 121.5(2) . . ?
 C19 C20 H20 118.5 . . ?
 C19 C20 C21 123.0(2) . . ?
 C21 C20 H20 118.5 . . ?
 C16 C21 C28 123.6(2) . . ?
 C20 C21 C16 119.0(2) . . ?
 C20 C21 C28 117.2(2) . . ?
 C17 C22 H22 107.4 . . ?
 C17 C22 C24 111.3(2) . . ?
 C23 C22 C17 112.6(2) . . ?
 C23 C22 H22 107.4 . . ?
 C23 C22 C24 110.3(2) . . ?
 C24 C22 H22 107.4 . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C22 C24 H24A 109.5 . . ?
 C22 C24 H24B 109.5 . . ?
 C22 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C19 C25 H25 107.3 . . ?
 C26 C25 C19 110.6(2) . . ?
 C26 C25 H25 107.3 . . ?
 C26 C25 C27 111.2(3) . . ?
 C27 C25 C19 112.8(2) . . ?
 C27 C25 H25 107.3 . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C25 C27 H27A 109.5 . . ?
 C25 C27 H27B 109.5 . . ?
 C25 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C21 C28 H28 107.6 . . ?
 C21 C28 C29 110.1(2) . . ?
 C21 C28 C30 113.9(2) . . ?
 C29 C28 H28 107.6 . . ?
 C30 C28 H28 107.6 . . ?
 C30 C28 C29 109.7(2) . . ?
 C28 C29 H29A 109.5 . . ?
 C28 C29 H29B 109.5 . . ?
 C28 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C28 C30 H30A 109.5 . . ?
 C28 C30 H30B 109.5 . . ?
 C28 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C32 C31 P2 117.44(18) . . ?
 C32 C31 C36 118.6(2) . . ?
 C36 C31 P2 123.43(18) . . ?
 C31 C32 C37 122.9(2) . . ?
 C33 C32 C31 119.1(2) . . ?
 C33 C32 C37 118.0(2) . . ?
 C32 C33 H33 118.6 . . ?
 C34 C33 C32 122.8(2) . . ?
 C34 C33 H33 118.6 . . ?
 C33 C34 C35 117.5(2) . . ?
 C33 C34 C40 120.3(3) . . ?
 C35 C34 C40 122.2(3) . . ?
 C34 C35 H35 118.8 . . ?
 C34 C35 C36 122.5(2) . . ?
 C36 C35 H35 118.8 . . ?
 C31 C36 C43 121.2(2) . . ?
 C35 C36 C31 119.3(2) . . ?
 C35 C36 C43 119.5(2) . . ?
 C32 C37 H37 107.5 . . ?
 C32 C37 C38 112.3(3) . . ?
 C38 C37 H37 107.5 . . ?
 C39 C37 C32 111.4(2) . . ?
 C39 C37 H37 107.5 . . ?
 C39 C37 C38 110.5(3) . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C37 C39 H39A 109.5 . . ?
 C37 C39 H39B 109.5 . . ?
 C37 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C34 C40 H40 107.3 . . ?
 C41 C40 C34 109.6(3) . . ?
 C41 C40 H40 107.3 . . ?
 C41 C40 C42 111.8(3) . . ?
 C42 C40 C34 113.3(2) . . ?
 C42 C40 H40 107.3 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C36 C43 H43 106.7 . . ?
 C36 C43 C44 111.5(2) . . ?
 C36 C43 C45 114.8(2) . . ?
 C44 C43 H43 106.7 . . ?
 C44 C43 C45 110.0(2) . . ?
 C45 C43 H43 106.7 . . ?
 C43 C44 H44A 109.5 . . ?
 C43 C44 H44B 109.5 . . ?
 C43 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C43 C45 H45A 109.5 . . ?
 C43 C45 H45B 109.5 . . ?
 C43 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C47 C46 P2 116.02(18) . . ?
 C51 C46 P2 125.24(18) . . ?
 C51 C46 C47 118.6(2) . . ?
 C46 C47 C52 123.3(2) . . ?
 C48 C47 C46 119.2(2) . . ?
 C48 C47 C52 117.5(2) . . ?
 C47 C48 H48 118.5 . . ?
 C49 C48 C47 123.0(2) . . ?
 C49 C48 H48 118.5 . . ?
 C48 C49 C50 117.2(2) . . ?
 C48 C49 C55 120.9(3) . . ?
 C50 C49 C55 121.9(3) . . ?
 C49 C50 H50 118.3 . . ?
 C49 C50 C51 123.4(2) . . ?
 C51 C50 H50 118.3 . . ?
 C46 C51 C58 125.3(2) . . ?
 C50 C51 C46 118.2(2) . . ?
 C50 C51 C58 116.5(2) . . ?
 C47 C52 H52 107.6 . . ?
 C47 C52 C54 111.0(2) . . ?
 C53 C52 C47 112.2(2) . . ?
 C53 C52 H52 107.6 . . ?
 C53 C52 C54 110.6(2) . . ?
 C54 C52 H52 107.6 . . ?
 C52 C53 H53A 109.5 . . ?
 C52 C53 H53B 109.5 . . ?
 C52 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 C52 C54 H54A 109.5 . . ?
 C52 C54 H54B 109.5 . . ?
 C52 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C49 C55 H55 106.8 . . ?
 C56 C55 C49 111.7(3) . . ?
 C56 C55 H55 106.8 . . ?
 C56 C55 C57 112.7(3) . . ?
 C57 C55 C49 111.6(3) . . ?
 C57 C55 H55 106.8 . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C55 C57 H57A 109.5 . . ?
 C55 C57 H57B 109.5 . . ?
 C55 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C51 C58 H58 107.7 . . ?
 C59 C58 C51 112.3(2) . . ?
 C59 C58 H58 107.7 . . ?
 C60 C58 C51 111.2(2) . . ?
 C60 C58 H58 107.7 . . ?
 C60 C58 C59 110.1(2) . . ?
 C58 C59 H59A 109.5 . . ?
 C58 C59 H59B 109.5 . . ?
 C58 C59 H59C 109.5 . . ?
 H59A C59 H59B 109.5 . . ?
 H59A C59 H59C 109.5 . . ?
 H59B C59 H59C 109.5 . . ?
 C58 C60 H60A 109.5 . . ?
 C58 C60 H60B 109.5 . . ?
 C58 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Sn1 P1 C1 C2 -152.85(15) . . . . ?
 Sn1 P1 C1 C6 35.7(2) . . . . ?
 Sn1 P1 C16 C17 -115.86(17) . . . . ?
 Sn1 P1 C16 C21 60.62(19) . . . . ?
 Sn1 P2 C31 C32 -149.04(16) . . . . ?
 Sn1 P2 C31 C36 39.5(2) . . . . ?
 Sn1 P2 C46 C47 -108.69(19) . . . . ?
 Sn1 P2 C46 C51 75.3(2) . . . . ?
 P1 C1 C2 C3 -175.96(19) . . . . ?
 P1 C1 C2 C7 1.7(3) . . . . ?
 P1 C1 C6 C5 174.99(19) . . . . ?
 P1 C1 C6 C13 -4.5(3) . . . . ?
 P1 C16 C17 C18 174.06(17) . . . . ?
 P1 C16 C17 C22 -9.8(3) . . . . ?
 P1 C16 C21 C20 -174.06(18) . . . . ?
 P1 C16 C21 C28 11.0(3) . . . . ?
 P2 C31 C32 C33 -175.3(2) . . . . ?
 P2 C31 C32 C37 4.0(3) . . . . ?
 P2 C31 C36 C35 175.79(18) . . . . ?
 P2 C31 C36 C43 -2.6(3) . . . . ?
 P2 C46 C47 C48 -170.3(2) . . . . ?
 P2 C46 C47 C52 7.6(3) . . . . ?
 P2 C46 C51 C50 169.6(2) . . . . ?
 P2 C46 C51 C58 -9.3(4) . . . . ?
 C1 P1 C16 C17 130.32(18) . . . . ?
 C1 P1 C16 C21 -53.2(2) . . . . ?
 C1 C2 C3 C4 1.9(4) . . . . ?
 C1 C2 C7 C8 117.5(3) . . . . ?
 C1 C2 C7 C9 -117.0(3) . . . . ?
 C1 C6 C13 C14 120.8(3) . . . . ?
 C1 C6 C13 C15 -114.4(3) . . . . ?
 C2 C1 C6 C5 3.7(3) . . . . ?
 C2 C1 C6 C13 -175.8(2) . . . . ?
 C2 C3 C4 C5 0.5(4) . . . . ?
 C2 C3 C4 C10 -177.6(3) . . . . ?
 C3 C2 C7 C8 -64.8(3) . . . . ?
 C3 C2 C7 C9 60.7(3) . . . . ?
 C3 C4 C5 C6 -0.8(4) . . . . ?
 C3 C4 C10 C11 99.7(4) . . . . ?
 C3 C4 C10 C12 -134.3(3) . . . . ?
 C4 C5 C6 C1 -1.4(4) . . . . ?
 C4 C5 C6 C13 178.1(3) . . . . ?
 C5 C4 C10 C11 -78.3(4) . . . . ?
 C5 C4 C10 C12 47.7(4) . . . . ?
 C5 C6 C13 C14 -58.6(3) . . . . ?
 C5 C6 C13 C15 66.1(3) . . . . ?
 C6 C1 C2 C3 -3.9(3) . . . . ?
 C6 C1 C2 C7 173.8(2) . . . . ?
 C7 C2 C3 C4 -175.9(2) . . . . ?
 C10 C4 C5 C6 177.3(3) . . . . ?
 C16 P1 C1 C2 -63.8(2) . . . . ?
 C16 P1 C1 C6 124.8(2) . . . . ?
 C16 C17 C18 C19 0.6(4) . . . . ?
 C16 C17 C22 C23 112.9(3) . . . . ?
 C16 C17 C22 C24 -122.6(2) . . . . ?
 C16 C21 C28 C29 98.5(3) . . . . ?
 C16 C21 C28 C30 -137.7(2) . . . . ?
 C17 C16 C21 C20 2.4(3) . . . . ?
 C17 C16 C21 C28 -172.6(2) . . . . ?
 C17 C18 C19 C20 1.8(4) . . . . ?
 C17 C18 C19 C25 -177.6(2) . . . . ?
 C18 C17 C22 C23 -70.8(3) . . . . ?
 C18 C17 C22 C24 53.7(3) . . . . ?
 C18 C19 C20 C21 -2.0(4) . . . . ?
 C18 C19 C25 C26 101.9(3) . . . . ?
 C18 C19 C25 C27 -132.9(3) . . . . ?
 C19 C20 C21 C16 0.0(4) . . . . ?
 C19 C20 C21 C28 175.2(2) . . . . ?
 C20 C19 C25 C26 -77.5(3) . . . . ?
 C20 C19 C25 C27 47.8(4) . . . . ?
 C20 C21 C28 C29 -76.5(3) . . . . ?
 C20 C21 C28 C30 47.3(3) . . . . ?
 C21 C16 C17 C18 -2.6(3) . . . . ?
 C21 C16 C17 C22 173.5(2) . . . . ?
 C22 C17 C18 C19 -175.8(2) . . . . ?
 C25 C19 C20 C21 177.4(2) . . . . ?
 C31 P2 C46 C47 136.79(19) . . . . ?
 C31 P2 C46 C51 -39.2(2) . . . . ?
 C31 C32 C33 C34 0.2(4) . . . . ?
 C31 C32 C37 C38 117.5(3) . . . . ?
 C31 C32 C37 C39 -118.0(3) . . . . ?
 C31 C36 C43 C44 71.4(3) . . . . ?
 C31 C36 C43 C45 -162.7(2) . . . . ?
 C32 C31 C36 C35 4.4(3) . . . . ?
 C32 C31 C36 C43 -173.9(2) . . . . ?
 C32 C33 C34 C35 2.0(4) . . . . ?
 C32 C33 C34 C40 -176.9(3) . . . . ?
 C33 C32 C37 C38 -63.2(3) . . . . ?
 C33 C32 C37 C39 61.3(4) . . . . ?
 C33 C34 C35 C36 -0.9(4) . . . . ?
 C33 C34 C40 C41 97.0(4) . . . . ?
 C33 C34 C40 C42 -137.4(3) . . . . ?
 C34 C35 C36 C31 -2.3(4) . . . . ?
 C34 C35 C36 C43 176.1(2) . . . . ?
 C35 C34 C40 C41 -81.8(4) . . . . ?
 C35 C34 C40 C42 43.7(4) . . . . ?
 C35 C36 C43 C44 -107.0(3) . . . . ?
 C35 C36 C43 C45 19.0(3) . . . . ?
 C36 C31 C32 C33 -3.4(4) . . . . ?
 C36 C31 C32 C37 175.9(2) . . . . ?
 C37 C32 C33 C34 -179.1(3) . . . . ?
 C40 C34 C35 C36 178.0(3) . . . . ?
 C46 P2 C31 C32 -64.2(2) . . . . ?
 C46 P2 C31 C36 124.4(2) . . . . ?
 C46 C47 C48 C49 -1.2(4) . . . . ?
 C46 C47 C52 C53 127.0(3) . . . . ?
 C46 C47 C52 C54 -108.8(3) . . . . ?
 C46 C51 C58 C59 112.2(3) . . . . ?
 C46 C51 C58 C60 -124.0(3) . . . . ?
 C47 C46 C51 C50 -6.3(4) . . . . ?
 C47 C46 C51 C58 174.8(2) . . . . ?
 C47 C48 C49 C50 -3.1(4) . . . . ?
 C47 C48 C49 C55 176.9(3) . . . . ?
 C48 C47 C52 C53 -55.1(3) . . . . ?
 C48 C47 C52 C54 69.1(3) . . . . ?
 C48 C49 C50 C51 2.7(4) . . . . ?
 C48 C49 C55 C56 116.9(3) . . . . ?
 C48 C49 C55 C57 -116.0(3) . . . . ?
 C49 C50 C51 C46 2.0(4) . . . . ?
 C49 C50 C51 C58 -179.0(3) . . . . ?
 C50 C49 C55 C56 -63.1(4) . . . . ?
 C50 C49 C55 C57 64.0(4) . . . . ?
 C50 C51 C58 C59 -66.7(3) . . . . ?
 C50 C51 C58 C60 57.1(3) . . . . ?
 C51 C46 C47 C48 6.0(4) . . . . ?
 C51 C46 C47 C52 -176.2(2) . . . . ?
 C52 C47 C48 C49 -179.2(3) . . . . ?
 C55 C49 C50 C51 -177.3(3) . . . . ?


#===END

data_7Sn(room_temp)_kji140014
_audit_creation_date              2014-05-09
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number            2013-4
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          'C60 H92 P2 Sn'
_chemical_formula_sum             'C60 H92 P2 Sn'
_chemical_formula_weight          993.96
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C60 H96 P2 Sn1'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn' 'Sn' -0.6537 1.4246
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    10.3169(3)
_cell_length_b                    14.1318(4)
_cell_length_c                    21.3908(6)
_cell_angle_alpha                 94.717(2)
_cell_angle_beta                  90.895(2)
_cell_angle_gamma                 104.361(2)
_cell_volume                      3008.90(14)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     17584
_cell_measurement_temperature     290.00(10)
_cell_measurement_theta_max       24.3050
_cell_measurement_theta_min       3.1860
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.510
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.60123
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             'dark yellow'
_exptl_crystal_colour_lustre      .
_exptl_crystal_colour_modifier    dark
_exptl_crystal_colour_primary     yellow
_exptl_crystal_density_diffrn     1.097
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              1064
_exptl_crystal_size_max           0.92
_exptl_crystal_size_mid           0.31
_exptl_crystal_size_min           0.19
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0601
_diffrn_reflns_av_unetI/netI      0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_number             97137
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full         26.000
_diffrn_reflns_theta_max          29.315
_diffrn_reflns_theta_min          2.882
_diffrn_ambient_temperature       290.00(10)
_diffrn_detector_area_resol_mean  10.3968
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type   'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       0.0311539000
_diffrn_orient_matrix_UB_12       0.0508390000
_diffrn_orient_matrix_UB_13       0.0007578000
_diffrn_orient_matrix_UB_21       0.0048783000
_diffrn_orient_matrix_UB_22       0.0029832000
_diffrn_orient_matrix_UB_23       0.0332509000
_diffrn_orient_matrix_UB_31       0.0636339000
_diffrn_orient_matrix_UB_32       -0.0105938000
_diffrn_orient_matrix_UB_33       -0.0015337000
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 9497
_reflns_number_total              14738
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      25.30
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution     'XT (Sheldrick, 2008)'
_refine_diff_density_max          0.612
_refine_diff_density_min          -0.511
_refine_diff_density_rms          0.058
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.015
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      592
_refine_ls_number_reflns          14738
_refine_ls_number_restraints      495
_refine_ls_R_factor_all           0.1023
_refine_ls_R_factor_gt            0.0534
_refine_ls_restrained_S_all       1.022
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²+2.2462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1162
_refine_ls_wR_factor_ref          0.1359
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C22(H22), C25(H25), C28(H28), C37(H37), C40(H40),
 C43(H43), C52(H52), C55(H55), C58(H58)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C20(H20), C33(H33), C35(H35), C48(H48), C50(H50)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Sn1 Sn 0.17737(2) 0.40328(2) 0.23808(2) 0.05379(9) Uani 1 1 d . . . . .
 P2 P -0.07136(8) 0.34172(6) 0.26411(4) 0.04551(19) Uani 1 1 d . . . . .
 P1 P 0.14581(8) 0.57611(6) 0.22801(4) 0.0482(2) Uani 1 1 d . . . . .
 C31 C -0.1096(3) 0.2351(2) 0.31197(14) 0.0479(7) Uani 1 1 d . . . . .
 C36 C -0.0247(3) 0.2200(3) 0.36048(16) 0.0571(8) Uani 1 1 d . . . . .
 C47 C -0.1612(4) 0.3285(3) 0.13810(16) 0.0576(8) Uani 1 1 d . . . . .
 C46 C -0.0836(3) 0.2899(2) 0.18014(14) 0.0474(7) Uani 1 1 d . . . . .
 C52 C -0.2477(4) 0.3974(3) 0.15854(18) 0.0756(11) Uani 1 1 d . . . . .
 H52 H -0.2446 0.4045 0.2045 0.091 Uiso 1 1 calc R . . . .
 C16 C 0.2248(3) 0.5933(2) 0.30902(14) 0.0484(7) Uani 1 1 d . . . . .
 C1 C 0.2714(3) 0.6549(2) 0.18103(15) 0.0517(7) Uani 1 1 d . . . . .
 C51 C -0.0173(3) 0.2180(2) 0.15578(15) 0.0519(7) Uani 1 1 d . . . . .
 C48 C -0.1661(4) 0.2977(3) 0.07414(17) 0.0657(9) Uani 1 1 d . . . . .
 H48 H -0.2155 0.3242 0.0468 0.079 Uiso 1 1 calc R . . . .
 C32 C -0.2400(3) 0.1714(3) 0.30398(17) 0.0587(8) Uani 1 1 d . . . . .
 C2 C 0.3213(3) 0.6204(3) 0.12494(16) 0.0570(8) Uani 1 1 d . . . . .
 C21 C 0.3608(3) 0.5994(3) 0.32355(16) 0.0555(8) Uani 1 1 d . . . . .
 C17 C 0.1393(4) 0.6044(3) 0.35900(17) 0.0628(9) Uani 1 1 d . . . . .
 C58 C 0.0567(3) 0.1633(3) 0.19597(17) 0.0592(8) Uani 1 1 d . . . . .
 H58 H 0.0724 0.1989 0.2378 0.071 Uiso 1 1 calc R . . . .
 C50 C -0.0285(4) 0.1914(3) 0.09119(17) 0.0624(9) Uani 1 1 d . . . . .
 H50 H 0.0155 0.1451 0.0753 0.075 Uiso 1 1 calc R . . . .
 C37 C -0.3453(3) 0.1876(3) 0.25833(18) 0.0623(9) Uani 1 1 d . . . . .
 H37 H -0.3032 0.2452 0.2366 0.075 Uiso 1 1 calc R . . . .
 C18 C 0.1926(5) 0.6289(3) 0.41948(18) 0.0777(11) Uani 1 1 d . . . . .
 H18 H 0.1357 0.6371 0.4517 0.093 Uiso 1 1 calc R . . . .
 C6 C 0.3048(4) 0.7569(3) 0.19832(18) 0.0672(9) Uani 1 1 d . . . . .
 C43 C 0.1114(4) 0.2884(3) 0.37897(17) 0.0691(10) Uani 1 1 d . . . . .
 H43 H 0.1254 0.3421 0.3516 0.083 Uiso 1 1 calc R . . . .
 C35 C -0.0676(4) 0.1398(3) 0.3953(2) 0.0759(11) Uani 1 1 d . . . . .
 H35 H -0.0101 0.1292 0.4264 0.091 Uiso 1 1 calc R . . . .
 C13 C 0.2762(4) 0.5145(3) 0.09860(17) 0.0681(10) Uani 1 1 d . . . . .
 H13 H 0.2675 0.4746 0.1344 0.082 Uiso 1 1 calc R . . . .
 C3 C 0.4106(4) 0.6866(3) 0.09160(19) 0.0743(11) Uani 1 1 d . . . . .
 H3 H 0.4456 0.6632 0.0554 0.089 Uiso 1 1 calc R . . . .
 C49 C -0.1007(4) 0.2295(3) 0.04976(16) 0.0639(9) Uani 1 1 d . . . . .
 C54 C -0.3942(5) 0.3550(4) 0.1368(2) 0.0988(15) Uani 1 1 d . . . . .
 H54A H -0.4012 0.3499 0.0918 0.148 Uiso 1 1 calc GR . . . .
 H54B H -0.4473 0.3974 0.1536 0.148 Uiso 1 1 calc GR . . . .
 H54C H -0.4259 0.2911 0.1513 0.148 Uiso 1 1 calc GR . . . .
 C28 C 0.4634(3) 0.5822(3) 0.27641(18) 0.0652(9) Uani 1 1 d . . . . .
 H28 H 0.4159 0.5585 0.2359 0.078 Uiso 1 1 calc R . . . .
 C33 C -0.2749(4) 0.0933(3) 0.3399(2) 0.0802(12) Uani 1 1 d . . . . .
 H33 H -0.3592 0.0505 0.3329 0.096 Uiso 1 1 calc R . . . .
 C59 C -0.0287(5) 0.0605(3) 0.2034(2) 0.0827(12) Uani 1 1 d . . . . .
 H59A H -0.1130 0.0646 0.2204 0.124 Uiso 1 1 calc GR . . . .
 H59B H 0.0170 0.0288 0.2314 0.124 Uiso 1 1 calc GR . . . .
 H59C H -0.0440 0.0232 0.1632 0.124 Uiso 1 1 calc GR . . . .
 C22 C -0.0108(4) 0.5941(4) 0.3497(2) 0.0835(12) Uani 1 1 d . . . . .
 H22 H -0.0363 0.5693 0.3059 0.100 Uiso 1 1 calc R . . . .
 C19 C 0.3268(5) 0.6417(3) 0.43413(18) 0.0802(12) Uani 1 1 d . . . . .
 C20 C 0.4075(4) 0.6247(3) 0.38590(18) 0.0737(11) Uani 1 1 d . . . . .
 H20 H 0.4975 0.6302 0.3953 0.088 Uiso 1 1 calc R . . . .
 C60 C 0.1928(4) 0.1570(3) 0.1712(2) 0.0854(13) Uani 1 1 d . . . . .
 H60A H 0.1799 0.1144 0.1331 0.128 Uiso 1 1 calc GR . . . .
 H60B H 0.2403 0.1313 0.2020 0.128 Uiso 1 1 calc GR . . . .
 H60C H 0.2437 0.2212 0.1631 0.128 Uiso 1 1 calc GR . . . .
 C5 C 0.3932(5) 0.8185(3) 0.1630(2) 0.0893(13) Uani 1 1 d . . . . .
 H5 H 0.4158 0.8853 0.1754 0.107 Uiso 1 1 calc R . . . .
 C7 C 0.2452(5) 0.8033(3) 0.25344(19) 0.0796(12) Uani 1 1 d . . . . .
 H7 H 0.1854 0.7499 0.2733 0.095 Uiso 1 1 calc R . . . .
 C53 C -0.1967(5) 0.4983(3) 0.1368(2) 0.0949(14) Uani 1 1 d . . . . .
 H53A H -0.1069 0.5260 0.1532 0.142 Uiso 1 1 calc GR . . . .
 H53B H -0.2532 0.5394 0.1517 0.142 Uiso 1 1 calc GR . . . .
 H53C H -0.1976 0.4938 0.0918 0.142 Uiso 1 1 calc GR . . . .
 C4 C 0.4495(5) 0.7864(3) 0.1105(2) 0.0873(13) Uani 1 1 d . . . . .
 C34 C -0.1919(5) 0.0755(3) 0.3855(2) 0.0878(13) Uani 1 1 d . . . . .
 C29 C 0.5705(4) 0.6760(4) 0.2671(2) 0.0959(14) Uani 1 1 d . . . . .
 H29A H 0.5282 0.7252 0.2546 0.144 Uiso 1 1 calc GR . . . .
 H29B H 0.6291 0.6624 0.2350 0.144 Uiso 1 1 calc GR . . . .
 H29C H 0.6212 0.6993 0.3057 0.144 Uiso 1 1 calc GR . . . .
 C30 C 0.5314(5) 0.5034(4) 0.2955(2) 0.0922(14) Uani 1 1 d . . . . .
 H30A H 0.5818 0.5259 0.3343 0.138 Uiso 1 1 calc GR . . . .
 H30B H 0.5905 0.4909 0.2634 0.138 Uiso 1 1 calc GR . . . .
 H30C H 0.4645 0.4441 0.3007 0.138 Uiso 1 1 calc GR . . . .
 C55 C -0.1090(5) 0.2001(3) -0.02026(18) 0.0837(12) Uani 1 1 d . . . . .
 H55 H -0.1840 0.2227 -0.0369 0.100 Uiso 1 1 calc R . . . .
 C23 C -0.0944(5) 0.5222(4) 0.3917(2) 0.1008(15) Uani 1 1 d . . . . .
 H23A H -0.0731 0.4598 0.3848 0.151 Uiso 1 1 calc GR . . . .
 H23B H -0.1878 0.5145 0.3820 0.151 Uiso 1 1 calc GR . . . .
 H23C H -0.0749 0.5469 0.4349 0.151 Uiso 1 1 calc GR . . . .
 C45 C 0.2244(5) 0.2387(5) 0.3687(3) 0.118(2) Uani 1 1 d . . . . .
 H45A H 0.2131 0.1848 0.3944 0.177 Uiso 1 1 calc GR . . . .
 H45B H 0.3084 0.2849 0.3798 0.177 Uiso 1 1 calc GR . . . .
 H45C H 0.2235 0.2147 0.3253 0.177 Uiso 1 1 calc GR . . . .
 C25 C 0.3855(7) 0.6754(5) 0.5005(2) 0.124(2) Uani 1 1 d . . . . .
 H25 H 0.3016 0.6766 0.5210 0.149 Uiso 1 1 calc R . . . .
 C15 C 0.3748(6) 0.4806(5) 0.0549(3) 0.130(2) Uani 1 1 d . . . . .
 H15A H 0.3673 0.5036 0.0143 0.196 Uiso 1 1 calc GR . . . .
 H15B H 0.3547 0.4102 0.0510 0.196 Uiso 1 1 calc GR . . . .
 H15C H 0.4644 0.5066 0.0720 0.196 Uiso 1 1 calc GR . . . .
 C44 C 0.1180(5) 0.3338(4) 0.4459(2) 0.1062(16) Uani 1 1 d . . . . .
 H44A H 0.0450 0.3642 0.4520 0.159 Uiso 1 1 calc GR . . . .
 H44B H 0.2013 0.3823 0.4538 0.159 Uiso 1 1 calc GR . . . .
 H44C H 0.1118 0.2838 0.4743 0.159 Uiso 1 1 calc GR . . . .
 C39 C -0.4619(5) 0.2114(5) 0.2928(3) 0.121(2) Uani 1 1 d . . . . .
 H39A H -0.5064 0.1562 0.3144 0.181 Uiso 1 1 calc GR . . . .
 H39B H -0.5238 0.2258 0.2632 0.181 Uiso 1 1 calc GR . . . .
 H39C H -0.4296 0.2673 0.3226 0.181 Uiso 1 1 calc GR . . . .
 C38 C -0.3930(6) 0.1020(4) 0.2079(3) 0.1154(19) Uani 1 1 d . . . . .
 H38A H -0.3173 0.0897 0.1861 0.173 Uiso 1 1 calc GR . . . .
 H38B H -0.4538 0.1183 0.1786 0.173 Uiso 1 1 calc GR . . . .
 H38C H -0.4377 0.0445 0.2273 0.173 Uiso 1 1 calc GR . . . .
 C24 C -0.0433(6) 0.6932(5) 0.3610(3) 0.129(2) Uani 1 1 d . . . . .
 H24A H -0.0011 0.7258 0.4000 0.193 Uiso 1 1 calc GR . . . .
 H24B H -0.1385 0.6839 0.3629 0.193 Uiso 1 1 calc GR . . . .
 H24C H -0.0107 0.7325 0.3273 0.193 Uiso 1 1 calc GR . . . .
 C14 C 0.1465(6) 0.4919(4) 0.0670(3) 0.133(2) Uani 1 1 d . . . . .
 H14A H 0.0858 0.5179 0.0927 0.200 Uiso 1 1 calc GR . . . .
 H14B H 0.1133 0.4220 0.0595 0.200 Uiso 1 1 calc GR . . . .
 H14C H 0.1539 0.5206 0.0276 0.200 Uiso 1 1 calc GR . . . .
 C56 C 0.0091(7) 0.2520(5) -0.0515(3) 0.152(3) Uani 1 1 d . . . . .
 H56A H 0.0196 0.3214 -0.0438 0.227 Uiso 1 1 calc GR . . . .
 H56B H -0.0015 0.2336 -0.0958 0.227 Uiso 1 1 calc GR . . . .
 H56C H 0.0869 0.2350 -0.0353 0.227 Uiso 1 1 calc GR . . . .
 C8 C 0.3524(7) 0.8588(5) 0.3039(3) 0.134(2) Uani 1 1 d . . . . .
 H8A H 0.4015 0.8148 0.3182 0.201 Uiso 1 1 calc GR . . . .
 H8B H 0.3094 0.8841 0.3386 0.201 Uiso 1 1 calc GR . . . .
 H8C H 0.4127 0.9122 0.2861 0.201 Uiso 1 1 calc GR . . . .
 C9 C 0.1614(8) 0.8680(5) 0.2319(3) 0.153(3) Uani 1 1 d . . . . .
 H9A H 0.2126 0.9138 0.2053 0.229 Uiso 1 1 calc GR . . . .
 H9B H 0.1347 0.9032 0.2677 0.229 Uiso 1 1 calc GR . . . .
 H9C H 0.0833 0.8285 0.2090 0.229 Uiso 1 1 calc GR . . . .
 C57 C -0.1440(9) 0.0925(4) -0.0357(3) 0.166(3) Uani 1 1 d . . . . .
 H57A H -0.0726 0.0664 -0.0212 0.250 Uiso 1 1 calc GR . . . .
 H57B H -0.1573 0.0781 -0.0803 0.250 Uiso 1 1 calc GR . . . .
 H57C H -0.2248 0.0634 -0.0155 0.250 Uiso 1 1 calc GR . . . .
 C10 C 0.5516(6) 0.8584(5) 0.0748(3) 0.130(2) Uani 1 1 d . . . . .
 H10 H 0.5333 0.9225 0.0855 0.156 Uiso 1 1 calc R . . . .
 C27 C 0.4467(11) 0.7756(6) 0.5100(3) 0.209(5) Uani 1 1 d . . . . .
 H27A H 0.5179 0.7922 0.4814 0.313 Uiso 1 1 calc GR . . . .
 H27B H 0.4825 0.7913 0.5524 0.313 Uiso 1 1 calc GR . . . .
 H27C H 0.3819 0.8123 0.5028 0.313 Uiso 1 1 calc GR . . . .
 C40 C -0.2342(8) -0.0143(5) 0.4233(4) 0.141(2) Uani 1 1 d . . . . .
 H40 H -0.3308 -0.0351 0.4138 0.169 Uiso 1 1 calc R . . . .
 C26 C 0.4177(10) 0.6024(6) 0.5328(3) 0.189(4) Uani 1 1 d . . . . .
 H26A H 0.3474 0.5433 0.5260 0.283 Uiso 1 1 calc GR . . . .
 H26B H 0.4281 0.6232 0.5769 0.283 Uiso 1 1 calc GR . . . .
 H26C H 0.5000 0.5903 0.5180 0.283 Uiso 1 1 calc GR . . . .
 C11 C 0.6873(7) 0.8673(7) 0.1018(4) 0.185(4) Uani 1 1 d . . . . .
 H11A H 0.6887 0.8845 0.1462 0.277 Uiso 1 1 calc GR . . . .
 H11B H 0.7506 0.9174 0.0826 0.277 Uiso 1 1 calc GR . . . .
 H11C H 0.7108 0.8059 0.0941 0.277 Uiso 1 1 calc GR . . . .
 C12 C 0.5389(9) 0.8441(7) 0.0081(3) 0.216(5) Uani 1 1 d . . . . .
 H12A H 0.5493 0.7801 -0.0057 0.323 Uiso 1 1 calc GR . . . .
 H12B H 0.6068 0.8930 -0.0096 0.323 Uiso 1 1 calc GR . . . .
 H12C H 0.4521 0.8496 -0.0054 0.323 Uiso 1 1 calc GR . . . .
 C42 C -0.2298(11) 0.0101(6) 0.4899(4) 0.215(5) Uani 1 1 d . . . . .
 H42A H -0.2181 -0.0446 0.5112 0.323 Uiso 1 1 calc GR . . . .
 H42B H -0.3121 0.0253 0.5020 0.323 Uiso 1 1 calc GR . . . .
 H42C H -0.1563 0.0659 0.5012 0.323 Uiso 1 1 calc GR . . . .
 C41 C -0.1926(13) -0.0955(6) 0.3992(5) 0.259(6) Uani 1 1 d . . . . .
 H41A H -0.2272 -0.1138 0.3568 0.389 Uiso 1 1 calc GR . . . .
 H41B H -0.2252 -0.1491 0.4243 0.389 Uiso 1 1 calc GR . . . .
 H41C H -0.0965 -0.0799 0.3997 0.389 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Sn1 P2 2.5824(8) . ?
 Sn1 P1 2.5684(9) . ?
 P2 C31 1.857(3) . ?
 P2 C46 1.873(3) . ?
 P1 C16 1.874(3) . ?
 P1 C1 1.854(3) . ?
 C31 C36 1.411(5) . ?
 C31 C32 1.420(5) . ?
 C36 C43 1.519(5) . ?
 C36 C35 1.391(5) . ?
 C47 C46 1.421(5) . ?
 C47 C52 1.520(5) . ?
 C47 C48 1.398(5) . ?
 C46 C51 1.429(4) . ?
 C52 H52 0.9800 . ?
 C52 C54 1.530(6) . ?
 C52 C53 1.506(6) . ?
 C16 C21 1.413(5) . ?
 C16 C17 1.420(5) . ?
 C1 C2 1.411(5) . ?
 C1 C6 1.413(5) . ?
 C51 C58 1.516(5) . ?
 C51 C50 1.397(5) . ?
 C48 H48 0.9300 . ?
 C48 C49 1.380(5) . ?
 C32 C37 1.520(5) . ?
 C32 C33 1.375(5) . ?
 C2 C13 1.511(5) . ?
 C2 C3 1.391(5) . ?
 C21 C28 1.522(5) . ?
 C21 C20 1.398(5) . ?
 C17 C18 1.381(5) . ?
 C17 C22 1.527(5) . ?
 C58 H58 0.9800 . ?
 C58 C59 1.524(5) . ?
 C58 C60 1.529(5) . ?
 C50 H50 0.9300 . ?
 C50 C49 1.374(5) . ?
 C37 H37 0.9800 . ?
 C37 C39 1.515(6) . ?
 C37 C38 1.529(6) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.378(6) . ?
 C6 C5 1.377(6) . ?
 C6 C7 1.514(6) . ?
 C43 H43 0.9800 . ?
 C43 C45 1.514(6) . ?
 C43 C44 1.513(6) . ?
 C35 H35 0.9300 . ?
 C35 C34 1.377(6) . ?
 C13 H13 0.9800 . ?
 C13 C15 1.528(6) . ?
 C13 C14 1.440(6) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.391(6) . ?
 C49 C55 1.516(5) . ?
 C54 H54A 0.9600 . ?
 C54 H54B 0.9600 . ?
 C54 H54C 0.9600 . ?
 C28 H28 0.9800 . ?
 C28 C29 1.530(6) . ?
 C28 C30 1.533(6) . ?
 C33 H33 0.9300 . ?
 C33 C34 1.368(6) . ?
 C59 H59A 0.9600 . ?
 C59 H59B 0.9600 . ?
 C59 H59C 0.9600 . ?
 C22 H22 0.9800 . ?
 C22 C23 1.526(7) . ?
 C22 C24 1.519(7) . ?
 C19 C20 1.379(6) . ?
 C19 C25 1.526(6) . ?
 C20 H20 0.9300 . ?
 C60 H60A 0.9600 . ?
 C60 H60B 0.9600 . ?
 C60 H60C 0.9600 . ?
 C5 H5 0.9300 . ?
 C5 C4 1.367(6) . ?
 C7 H7 0.9800 . ?
 C7 C8 1.548(7) . ?
 C7 C9 1.498(7) . ?
 C53 H53A 0.9600 . ?
 C53 H53B 0.9600 . ?
 C53 H53C 0.9600 . ?
 C4 C10 1.533(6) . ?
 C34 C40 1.536(7) . ?
 C29 H29A 0.9600 . ?
 C29 H29B 0.9600 . ?
 C29 H29C 0.9600 . ?
 C30 H30A 0.9600 . ?
 C30 H30B 0.9600 . ?
 C30 H30C 0.9600 . ?
 C55 H55 0.9800 . ?
 C55 C56 1.460(7) . ?
 C55 C57 1.481(7) . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C45 H45A 0.9600 . ?
 C45 H45B 0.9600 . ?
 C45 H45C 0.9600 . ?
 C25 H25 0.9800 . ?
 C25 C27 1.397(9) . ?
 C25 C26 1.390(9) . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C44 H44A 0.9600 . ?
 C44 H44B 0.9600 . ?
 C44 H44C 0.9600 . ?
 C39 H39A 0.9600 . ?
 C39 H39B 0.9600 . ?
 C39 H39C 0.9600 . ?
 C38 H38A 0.9600 . ?
 C38 H38B 0.9600 . ?
 C38 H38C 0.9600 . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C56 H56A 0.9600 . ?
 C56 H56B 0.9600 . ?
 C56 H56C 0.9600 . ?
 C8 H8A 0.9600 . ?
 C8 H8B 0.9600 . ?
 C8 H8C 0.9600 . ?
 C9 H9A 0.9600 . ?
 C9 H9B 0.9600 . ?
 C9 H9C 0.9600 . ?
 C57 H57A 0.9600 . ?
 C57 H57B 0.9600 . ?
 C57 H57C 0.9600 . ?
 C10 H10 0.9800 . ?
 C10 C11 1.478(9) . ?
 C10 C12 1.423(8) . ?
 C27 H27A 0.9600 . ?
 C27 H27B 0.9600 . ?
 C27 H27C 0.9600 . ?
 C40 H40 0.9800 . ?
 C40 C42 1.435(10) . ?
 C40 C41 1.387(11) . ?
 C26 H26A 0.9600 . ?
 C26 H26B 0.9600 . ?
 C26 H26C 0.9600 . ?
 C11 H11A 0.9600 . ?
 C11 H11B 0.9600 . ?
 C11 H11C 0.9600 . ?
 C12 H12A 0.9600 . ?
 C12 H12B 0.9600 . ?
 C12 H12C 0.9600 . ?
 C42 H42A 0.9600 . ?
 C42 H42B 0.9600 . ?
 C42 H42C 0.9600 . ?
 C41 H41A 0.9600 . ?
 C41 H41B 0.9600 . ?
 C41 H41C 0.9600 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P1 Sn1 P2 90.50(3) . . ?
 C31 P2 Sn1 115.12(10) . . ?
 C31 P2 C46 106.28(14) . . ?
 C46 P2 Sn1 81.70(10) . . ?
 C16 P1 Sn1 79.84(10) . . ?
 C1 P1 Sn1 115.37(11) . . ?
 C1 P1 C16 104.66(14) . . ?
 C36 C31 P2 124.5(2) . . ?
 C36 C31 C32 118.1(3) . . ?
 C32 C31 P2 117.0(2) . . ?
 C31 C36 C43 123.9(3) . . ?
 C35 C36 C31 119.1(3) . . ?
 C35 C36 C43 116.9(3) . . ?
 C46 C47 C52 124.1(3) . . ?
 C48 C47 C46 119.1(3) . . ?
 C48 C47 C52 116.7(3) . . ?
 C47 C46 P2 116.6(2) . . ?
 C47 C46 C51 118.7(3) . . ?
 C51 C46 P2 124.7(2) . . ?
 C47 C52 H52 107.4 . . ?
 C47 C52 C54 111.6(3) . . ?
 C54 C52 H52 107.4 . . ?
 C53 C52 C47 112.6(4) . . ?
 C53 C52 H52 107.4 . . ?
 C53 C52 C54 110.2(4) . . ?
 C21 C16 P1 125.5(2) . . ?
 C21 C16 C17 118.5(3) . . ?
 C17 C16 P1 115.9(2) . . ?
 C2 C1 P1 123.6(3) . . ?
 C2 C1 C6 118.5(3) . . ?
 C6 C1 P1 117.4(3) . . ?
 C46 C51 C58 124.2(3) . . ?
 C50 C51 C46 118.1(3) . . ?
 C50 C51 C58 117.5(3) . . ?
 C47 C48 H48 118.6 . . ?
 C49 C48 C47 122.9(3) . . ?
 C49 C48 H48 118.6 . . ?
 C31 C32 C37 122.7(3) . . ?
 C33 C32 C31 119.3(3) . . ?
 C33 C32 C37 118.0(3) . . ?
 C1 C2 C13 121.9(3) . . ?
 C3 C2 C1 119.1(3) . . ?
 C3 C2 C13 119.0(3) . . ?
 C16 C21 C28 125.3(3) . . ?
 C20 C21 C16 118.3(3) . . ?
 C20 C21 C28 116.4(3) . . ?
 C16 C17 C22 123.5(3) . . ?
 C18 C17 C16 119.6(3) . . ?
 C18 C17 C22 116.9(3) . . ?
 C51 C58 H58 107.6 . . ?
 C51 C58 C59 110.7(3) . . ?
 C51 C58 C60 113.7(3) . . ?
 C59 C58 H58 107.6 . . ?
 C59 C58 C60 109.5(3) . . ?
 C60 C58 H58 107.6 . . ?
 C51 C50 H50 118.1 . . ?
 C49 C50 C51 123.9(3) . . ?
 C49 C50 H50 118.1 . . ?
 C32 C37 H37 107.0 . . ?
 C32 C37 C38 113.1(3) . . ?
 C39 C37 C32 111.1(3) . . ?
 C39 C37 H37 107.0 . . ?
 C39 C37 C38 111.3(4) . . ?
 C38 C37 H37 107.0 . . ?
 C17 C18 H18 118.7 . . ?
 C19 C18 C17 122.7(4) . . ?
 C19 C18 H18 118.7 . . ?
 C1 C6 C7 123.1(4) . . ?
 C5 C6 C1 119.2(4) . . ?
 C5 C6 C7 117.6(4) . . ?
 C36 C43 H43 107.2 . . ?
 C45 C43 C36 112.3(4) . . ?
 C45 C43 H43 107.2 . . ?
 C44 C43 C36 112.4(3) . . ?
 C44 C43 H43 107.2 . . ?
 C44 C43 C45 110.3(4) . . ?
 C36 C35 H35 118.7 . . ?
 C34 C35 C36 122.6(4) . . ?
 C34 C35 H35 118.7 . . ?
 C2 C13 H13 106.8 . . ?
 C2 C13 C15 114.5(4) . . ?
 C15 C13 H13 106.8 . . ?
 C14 C13 C2 112.5(4) . . ?
 C14 C13 H13 106.8 . . ?
 C14 C13 C15 108.9(4) . . ?
 C2 C3 H3 118.8 . . ?
 C2 C3 C4 122.3(4) . . ?
 C4 C3 H3 118.8 . . ?
 C48 C49 C55 120.1(4) . . ?
 C50 C49 C48 117.3(3) . . ?
 C50 C49 C55 122.5(3) . . ?
 C52 C54 H54A 109.5 . . ?
 C52 C54 H54B 109.5 . . ?
 C52 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C21 C28 H28 107.8 . . ?
 C21 C28 C29 112.5(3) . . ?
 C21 C28 C30 111.5(3) . . ?
 C29 C28 H28 107.8 . . ?
 C29 C28 C30 109.3(3) . . ?
 C30 C28 H28 107.8 . . ?
 C32 C33 H33 118.4 . . ?
 C34 C33 C32 123.2(4) . . ?
 C34 C33 H33 118.4 . . ?
 C58 C59 H59A 109.5 . . ?
 C58 C59 H59B 109.5 . . ?
 C58 C59 H59C 109.5 . . ?
 H59A C59 H59B 109.5 . . ?
 H59A C59 H59C 109.5 . . ?
 H59B C59 H59C 109.5 . . ?
 C17 C22 H22 107.9 . . ?
 C23 C22 C17 112.6(4) . . ?
 C23 C22 H22 107.9 . . ?
 C24 C22 C17 110.8(4) . . ?
 C24 C22 H22 107.9 . . ?
 C24 C22 C23 109.6(4) . . ?
 C18 C19 C20 117.2(4) . . ?
 C18 C19 C25 121.9(5) . . ?
 C20 C19 C25 120.8(5) . . ?
 C21 C20 H20 118.3 . . ?
 C19 C20 C21 123.4(4) . . ?
 C19 C20 H20 118.3 . . ?
 C58 C60 H60A 109.5 . . ?
 C58 C60 H60B 109.5 . . ?
 C58 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?
 C6 C5 H5 118.3 . . ?
 C4 C5 C6 123.4(4) . . ?
 C4 C5 H5 118.3 . . ?
 C6 C7 H7 107.1 . . ?
 C6 C7 C8 112.6(4) . . ?
 C8 C7 H7 107.1 . . ?
 C9 C7 C6 111.1(4) . . ?
 C9 C7 H7 107.1 . . ?
 C9 C7 C8 111.4(5) . . ?
 C52 C53 H53A 109.5 . . ?
 C52 C53 H53B 109.5 . . ?
 C52 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 C3 C4 C10 122.1(5) . . ?
 C5 C4 C3 117.2(4) . . ?
 C5 C4 C10 120.7(5) . . ?
 C35 C34 C40 121.2(5) . . ?
 C33 C34 C35 117.5(4) . . ?
 C33 C34 C40 121.3(5) . . ?
 C28 C29 H29A 109.5 . . ?
 C28 C29 H29B 109.5 . . ?
 C28 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C28 C30 H30A 109.5 . . ?
 C28 C30 H30B 109.5 . . ?
 C28 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C49 C55 H55 105.8 . . ?
 C56 C55 C49 111.9(4) . . ?
 C56 C55 H55 105.8 . . ?
 C56 C55 C57 113.7(5) . . ?
 C57 C55 C49 113.0(4) . . ?
 C57 C55 H55 105.8 . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C43 C45 H45A 109.5 . . ?
 C43 C45 H45B 109.5 . . ?
 C43 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C19 C25 H25 97.7 . . ?
 C27 C25 C19 114.0(5) . . ?
 C27 C25 H25 97.7 . . ?
 C26 C25 C19 114.8(5) . . ?
 C26 C25 H25 97.7 . . ?
 C26 C25 C27 125.8(6) . . ?
 C13 C15 H15A 109.5 . . ?
 C13 C15 H15B 109.5 . . ?
 C13 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C43 C44 H44A 109.5 . . ?
 C43 C44 H44B 109.5 . . ?
 C43 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C37 C39 H39A 109.5 . . ?
 C37 C39 H39B 109.5 . . ?
 C37 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C22 C24 H24A 109.5 . . ?
 C22 C24 H24B 109.5 . . ?
 C22 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C13 C14 H14A 109.5 . . ?
 C13 C14 H14B 109.5 . . ?
 C13 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C7 C8 H8A 109.5 . . ?
 C7 C8 H8B 109.5 . . ?
 C7 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C7 C9 H9A 109.5 . . ?
 C7 C9 H9B 109.5 . . ?
 C7 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C55 C57 H57A 109.5 . . ?
 C55 C57 H57B 109.5 . . ?
 C55 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C4 C10 H10 105.0 . . ?
 C11 C10 C4 109.1(6) . . ?
 C11 C10 H10 105.0 . . ?
 C12 C10 C4 116.1(5) . . ?
 C12 C10 H10 105.0 . . ?
 C12 C10 C11 115.4(7) . . ?
 C25 C27 H27A 109.5 . . ?
 C25 C27 H27B 109.5 . . ?
 C25 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C34 C40 H40 101.7 . . ?
 C42 C40 C34 113.6(6) . . ?
 C42 C40 H40 101.7 . . ?
 C41 C40 C34 114.2(7) . . ?
 C41 C40 H40 101.7 . . ?
 C41 C40 C42 120.1(8) . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C10 C12 H12A 109.5 . . ?
 C10 C12 H12B 109.5 . . ?
 C10 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Sn1 P2 C31 C36 36.4(3) . . . . ?
 Sn1 P2 C31 C32 -151.7(2) . . . . ?
 Sn1 P2 C46 C47 -115.0(3) . . . . ?
 Sn1 P2 C46 C51 62.8(3) . . . . ?
 Sn1 P1 C16 C21 73.2(3) . . . . ?
 Sn1 P1 C16 C17 -109.1(3) . . . . ?
 Sn1 P1 C1 C2 40.2(3) . . . . ?
 Sn1 P1 C1 C6 -148.3(2) . . . . ?
 P2 C31 C36 C43 -1.5(5) . . . . ?
 P2 C31 C36 C35 176.6(3) . . . . ?
 P2 C31 C32 C37 0.5(4) . . . . ?
 P2 C31 C32 C33 -177.7(3) . . . . ?
 P2 C46 C51 C58 8.8(5) . . . . ?
 P2 C46 C51 C50 -175.6(3) . . . . ?
 P1 C16 C21 C28 -6.9(5) . . . . ?
 P1 C16 C21 C20 172.1(3) . . . . ?
 P1 C16 C17 C18 -172.4(3) . . . . ?
 P1 C16 C17 C22 5.4(5) . . . . ?
 P1 C1 C2 C13 -0.4(5) . . . . ?
 P1 C1 C2 C3 176.9(3) . . . . ?
 P1 C1 C6 C5 -177.2(3) . . . . ?
 P1 C1 C6 C7 1.2(5) . . . . ?
 C31 P2 C46 C47 131.2(3) . . . . ?
 C31 P2 C46 C51 -51.1(3) . . . . ?
 C31 C36 C43 C45 -117.0(4) . . . . ?
 C31 C36 C43 C44 118.0(4) . . . . ?
 C31 C36 C35 C34 -1.9(6) . . . . ?
 C31 C32 C37 C39 -114.0(4) . . . . ?
 C31 C32 C37 C38 119.9(4) . . . . ?
 C31 C32 C33 C34 2.9(7) . . . . ?
 C36 C31 C32 C37 172.9(3) . . . . ?
 C36 C31 C32 C33 -5.3(5) . . . . ?
 C36 C35 C34 C33 -0.6(7) . . . . ?
 C36 C35 C34 C40 177.9(5) . . . . ?
 C47 C46 C51 C58 -173.5(3) . . . . ?
 C47 C46 C51 C50 2.1(5) . . . . ?
 C47 C48 C49 C50 0.1(6) . . . . ?
 C47 C48 C49 C55 -179.3(4) . . . . ?
 C46 P2 C31 C36 124.7(3) . . . . ?
 C46 P2 C31 C32 -63.4(3) . . . . ?
 C46 C47 C52 C54 -122.0(4) . . . . ?
 C46 C47 C52 C53 113.5(4) . . . . ?
 C46 C47 C48 C49 1.3(6) . . . . ?
 C46 C51 C58 C59 101.2(4) . . . . ?
 C46 C51 C58 C60 -135.1(4) . . . . ?
 C46 C51 C50 C49 -0.8(6) . . . . ?
 C52 C47 C46 P2 -8.5(5) . . . . ?
 C52 C47 C46 C51 173.6(4) . . . . ?
 C52 C47 C48 C49 -175.0(4) . . . . ?
 C16 P1 C1 C2 125.8(3) . . . . ?
 C16 P1 C1 C6 -62.7(3) . . . . ?
 C16 C21 C28 C29 111.8(4) . . . . ?
 C16 C21 C28 C30 -125.0(4) . . . . ?
 C16 C21 C20 C19 1.5(6) . . . . ?
 C16 C17 C18 C19 -1.2(7) . . . . ?
 C16 C17 C22 C23 127.7(4) . . . . ?
 C16 C17 C22 C24 -109.2(5) . . . . ?
 C1 P1 C16 C21 -40.6(3) . . . . ?
 C1 P1 C16 C17 137.1(3) . . . . ?
 C1 C2 C13 C15 -156.9(4) . . . . ?
 C1 C2 C13 C14 77.9(5) . . . . ?
 C1 C2 C3 C4 -2.1(6) . . . . ?
 C1 C6 C5 C4 1.4(7) . . . . ?
 C1 C6 C7 C8 119.3(5) . . . . ?
 C1 C6 C7 C9 -115.0(5) . . . . ?
 C51 C50 C49 C48 -0.4(6) . . . . ?
 C51 C50 C49 C55 179.1(4) . . . . ?
 C48 C47 C46 P2 175.5(3) . . . . ?
 C48 C47 C46 C51 -2.4(5) . . . . ?
 C48 C47 C52 C54 54.1(5) . . . . ?
 C48 C47 C52 C53 -70.5(5) . . . . ?
 C48 C49 C55 C56 98.9(6) . . . . ?
 C48 C49 C55 C57 -131.1(6) . . . . ?
 C32 C31 C36 C43 -173.3(3) . . . . ?
 C32 C31 C36 C35 4.7(5) . . . . ?
 C32 C33 C34 C35 0.1(8) . . . . ?
 C32 C33 C34 C40 -178.5(5) . . . . ?
 C2 C1 C6 C5 -5.2(5) . . . . ?
 C2 C1 C6 C7 173.1(3) . . . . ?
 C2 C3 C4 C5 -1.8(7) . . . . ?
 C2 C3 C4 C10 177.9(5) . . . . ?
 C21 C16 C17 C18 5.5(5) . . . . ?
 C21 C16 C17 C22 -176.8(4) . . . . ?
 C17 C16 C21 C28 175.4(3) . . . . ?
 C17 C16 C21 C20 -5.6(5) . . . . ?
 C17 C18 C19 C20 -2.9(7) . . . . ?
 C17 C18 C19 C25 175.9(5) . . . . ?
 C58 C51 C50 C49 175.2(4) . . . . ?
 C50 C51 C58 C59 -74.5(4) . . . . ?
 C50 C51 C58 C60 49.3(4) . . . . ?
 C50 C49 C55 C56 -80.5(6) . . . . ?
 C50 C49 C55 C57 49.5(7) . . . . ?
 C37 C32 C33 C34 -175.4(4) . . . . ?
 C18 C17 C22 C23 -54.4(5) . . . . ?
 C18 C17 C22 C24 68.6(5) . . . . ?
 C18 C19 C20 C21 2.7(7) . . . . ?
 C18 C19 C25 C27 -98.4(8) . . . . ?
 C18 C19 C25 C26 105.9(8) . . . . ?
 C6 C1 C2 C13 -171.9(3) . . . . ?
 C6 C1 C2 C3 5.5(5) . . . . ?
 C6 C5 C4 C3 2.2(7) . . . . ?
 C6 C5 C4 C10 -177.5(5) . . . . ?
 C43 C36 C35 C34 176.3(4) . . . . ?
 C35 C36 C43 C45 64.9(5) . . . . ?
 C35 C36 C43 C44 -60.1(5) . . . . ?
 C35 C34 C40 C42 58.1(10) . . . . ?
 C35 C34 C40 C41 -84.6(10) . . . . ?
 C13 C2 C3 C4 175.4(4) . . . . ?
 C3 C2 C13 C15 25.7(5) . . . . ?
 C3 C2 C13 C14 -99.4(5) . . . . ?
 C3 C4 C10 C11 -91.0(7) . . . . ?
 C3 C4 C10 C12 41.5(10) . . . . ?
 C28 C21 C20 C19 -179.4(4) . . . . ?
 C33 C32 C37 C39 64.2(5) . . . . ?
 C33 C32 C37 C38 -61.8(5) . . . . ?
 C33 C34 C40 C42 -123.4(8) . . . . ?
 C33 C34 C40 C41 93.9(10) . . . . ?
 C22 C17 C18 C19 -179.1(4) . . . . ?
 C20 C21 C28 C29 -67.2(5) . . . . ?
 C20 C21 C28 C30 56.1(5) . . . . ?
 C20 C19 C25 C27 80.3(9) . . . . ?
 C20 C19 C25 C26 -75.3(8) . . . . ?
 C5 C6 C7 C8 -62.4(5) . . . . ?
 C5 C6 C7 C9 63.4(6) . . . . ?
 C5 C4 C10 C11 88.6(8) . . . . ?
 C5 C4 C10 C12 -138.9(8) . . . . ?
 C7 C6 C5 C4 -177.1(4) . . . . ?
 C25 C19 C20 C21 -176.1(4) . . . . ?


#===END

data_10_kji150005_fa_2
_audit_creation_date              2015-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number            2014/6
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C48 H68 P2'
_chemical_formula_sum             'C48 H68 P2'
_chemical_formula_weight          706.96
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C48 H68 P2'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/c 1'
_space_group_name_Hall            '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                    13.33377(10)
_cell_length_b                    18.41362(15)
_cell_length_c                    17.51452(14)
_cell_angle_alpha                 90
_cell_angle_beta                  99.2959(8)
_cell_angle_gamma                 90
_cell_volume                      4243.75(6)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     27240
_cell_measurement_temperature     150.0(2)
_cell_measurement_theta_max       66.8340
_cell_measurement_theta_min       3.3500
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     1.142
_exptl_absorpt_correction_T_max   0.935
_exptl_absorpt_correction_T_min   0.837
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colourless
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.107
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              1544
_exptl_crystal_size_max           0.23
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.07
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0446
_diffrn_reflns_av_unetI/netI      0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_number             57954
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full         66.500
_diffrn_reflns_theta_max          66.975
_diffrn_reflns_theta_min          3.359
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       150.0(2)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  10.3968
_diffrn_detector_type             Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   15.00  110.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   38.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -30.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155  -38.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   80.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155  -99.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega    9.00   39.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -120.4251 30

#__ type_ start__ end____ width___ exp.time_
  5 omega   83.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -80.8612 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   66.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000 -171.1087 41

#__ type_ start__ end____ width___ exp.time_
  7 omega   85.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000   42.3170 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00  120.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
  9 omega  143.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   18.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00  117.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
 12 omega   80.00  123.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   90.0000 43

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   76.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega   49.00   75.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   17.00   51.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 17 omega   21.00   48.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega    9.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
 19 omega   65.00  122.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
 20 omega  135.00  171.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
 21 omega   19.00   63.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
 22 omega   74.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
 23 omega   42.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega   31.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   88.00  113.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -120.4251 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   73.00  127.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 27 omega   16.00  126.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -120.0000 110

#__ type_ start__ end____ width___ exp.time_
 28 omega   39.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 29 omega   94.00  120.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega  124.00  152.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 31 omega    9.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000    8.4925 106

#__ type_ start__ end____ width___ exp.time_
 32 omega   66.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 33 omega  108.00  134.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   20.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -150.0000 62

#__ type_ start__ end____ width___ exp.time_
 35 omega   62.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   89.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega   50.00   76.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   48.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   84.00  132.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  115.5669 48

#__ type_ start__ end____ width___ exp.time_
 40 omega -116.00  -12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7155  -57.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
 41 omega -120.00   -8.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7155  -77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 42 omega  -99.00  -18.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7155  125.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
 43 omega    8.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   77.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
 44 omega    8.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   77.0000  150.0000 112
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       0.0066376000
_diffrn_orient_matrix_UB_12       0.0799514000
_diffrn_orient_matrix_UB_13       -0.0246844000
_diffrn_orient_matrix_UB_21       -0.0476920000
_diffrn_orient_matrix_UB_22       0.0240763000
_diffrn_orient_matrix_UB_23       0.0703892000
_diffrn_orient_matrix_UB_31       0.1067026000
_diffrn_orient_matrix_UB_32       0.0057430000
_diffrn_orient_matrix_UB_33       0.0487262000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'sealed X-ray tube'
_diffrn_source_type               'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 6334
_reflns_number_total              7512
_reflns_odcompleteness_completeness 99.25
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution     'XT (Sheldrick, 2015)'
_refine_diff_density_max          0.239
_refine_diff_density_min          -0.260
_refine_diff_density_rms          0.039
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.031
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      475
_refine_ls_number_reflns          7512
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0471
_refine_ls_R_factor_gt            0.0378
_refine_ls_restrained_S_all       1.031
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+1.4196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0859
_refine_ls_wR_factor_ref          0.0909
_refine_special_details
;
A propyl group is modelled as disordered over two 
positions. The occupancies of the two parts were 
allowed to refine with isotropic atom treatment. 
Upon convergence, the occupancies were fixed 
before anisotropy was introduced to the model.  
Eleven reflections for which error/esd > 10 were 
omitted from the final refinement.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12B-C10 \\sim C12A-C10
 with sigma of 0.02
 C11B-C10 \\sim C11A-C10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12A) = Uanis(C12B)
Uanis(C11A) = Uanis(C11B)
4. Others
 Fixed Sof: H10(0.51277) H10A(0.48723) C11A(0.51277) H11A(0.51277)
 H11B(0.51277) H11C(0.51277) C12A(0.51277) H12A(0.51277) H12B(0.51277)
 H12C(0.51277) C11B(0.48723) H11D(0.48723) H11E(0.48723) H11F(0.48723)
 C12B(0.48723) H12D(0.48723) H12E(0.48723) H12F(0.48723)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C10(H10A), C19(H19), C22(H22), C31(H31), C34(H34), C43(H43),
  C46(H46)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28),
 C29(H29), C39(H39), C40(H40), C41(H41)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C11A(H11A,H11B,H11C),
 C12A(H12A,H12B,H12C), C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 P1 P 0.23404(3) 0.51094(2) 0.79401(2) 0.01948(9) Uani 1 1 d . . . . .
 P2 P 0.28195(3) 0.44293(2) 0.70126(2) 0.01818(9) Uani 1 1 d . . . . .
 C1 C 0.23245(10) 0.60913(8) 0.76548(8) 0.0218(3) Uani 1 1 d . . . . .
 C2 C 0.24944(11) 0.64291(8) 0.69540(9) 0.0233(3) Uani 1 1 d . . . . .
 C3 C 0.25286(12) 0.71878(8) 0.69222(10) 0.0311(4) Uani 1 1 d . . . . .
 H3 H 0.2629 0.7414 0.6453 0.037 Uiso 1 1 calc R . . . .
 C4 C 0.24218(12) 0.76187(9) 0.75447(10) 0.0353(4) Uani 1 1 d . . . . .
 H4 H 0.2455 0.8132 0.7506 0.042 Uiso 1 1 calc R . . . .
 C5 C 0.22657(12) 0.72958(9) 0.82255(10) 0.0321(4) Uani 1 1 d . . . . .
 H5 H 0.2195 0.7593 0.8657 0.039 Uiso 1 1 calc R . . . .
 C6 C 0.22088(11) 0.65443(8) 0.82958(9) 0.0251(3) Uani 1 1 d . . . . .
 C7 C 0.26583(12) 0.60457(8) 0.62087(8) 0.0267(3) Uani 1 1 d . . . . .
 H7 H 0.2578 0.5512 0.6286 0.032 Uiso 1 1 calc R . . . .
 C8 C 0.37277(13) 0.61737(9) 0.60167(9) 0.0328(4) Uani 1 1 d . . . . .
 H8A H 0.3806 0.6687 0.5892 0.049 Uiso 1 1 calc GR . . . .
 H8B H 0.3824 0.5874 0.5572 0.049 Uiso 1 1 calc GR . . . .
 H8C H 0.4236 0.6042 0.6464 0.049 Uiso 1 1 calc GR . . . .
 C9 C 0.18863(13) 0.62717(10) 0.55001(9) 0.0372(4) Uani 1 1 d . . . . .
 H9A H 0.1196 0.6177 0.5600 0.056 Uiso 1 1 calc GR . . . .
 H9B H 0.2008 0.5992 0.5048 0.056 Uiso 1 1 calc GR . . . .
 H9C H 0.1963 0.6791 0.5400 0.056 Uiso 1 1 calc GR . . . .
 C10 C 0.20126(12) 0.62518(9) 0.90733(9) 0.0302(3) Uani 1 1 d D . . . .
 H10 H 0.2082 0.5712 0.9050 0.036 Uiso 0.5128 1 calc R . P A 1
 H10A H 0.1913 0.5715 0.9023 0.036 Uiso 0.4872 1 calc R . P B 2
 C13 C 0.09715(11) 0.48602(8) 0.79177(8) 0.0215(3) Uani 1 1 d . . . . .
 C14 C 0.07868(11) 0.44167(8) 0.85450(8) 0.0263(3) Uani 1 1 d . . . . .
 C15 C -0.02083(12) 0.43349(10) 0.86860(9) 0.0352(4) Uani 1 1 d . . . . .
 H15 H -0.0332 0.4041 0.9107 0.042 Uiso 1 1 calc R . . . .
 C16 C -0.10154(12) 0.46686(10) 0.82301(10) 0.0374(4) Uani 1 1 d . . . . .
 H16 H -0.1683 0.4623 0.8348 0.045 Uiso 1 1 calc R . . . .
 C17 C -0.08417(12) 0.50700(9) 0.75997(9) 0.0314(4) Uani 1 1 d . . . . .
 H17 H -0.1401 0.5288 0.7276 0.038 Uiso 1 1 calc R . . . .
 C18 C 0.01347(11) 0.51637(8) 0.74245(8) 0.0239(3) Uani 1 1 d . . . . .
 C19 C 0.16085(12) 0.40048(9) 0.90771(9) 0.0310(4) Uani 1 1 d . . . . .
 H19 H 0.2267 0.4085 0.8886 0.037 Uiso 1 1 calc R . . . .
 C20 C 0.17331(15) 0.42819(11) 0.99120(10) 0.0437(4) Uani 1 1 d . . . . .
 H20A H 0.1916 0.4798 0.9925 0.066 Uiso 1 1 calc GR . . . .
 H20B H 0.2271 0.4006 1.0234 0.066 Uiso 1 1 calc GR . . . .
 H20C H 0.1092 0.4220 1.0111 0.066 Uiso 1 1 calc GR . . . .
 C21 C 0.13937(14) 0.31876(9) 0.90490(10) 0.0390(4) Uani 1 1 d . . . . .
 H21A H 0.0764 0.3091 0.9252 0.058 Uiso 1 1 calc GR . . . .
 H21B H 0.1958 0.2931 0.9364 0.058 Uiso 1 1 calc GR . . . .
 H21C H 0.1321 0.3018 0.8513 0.058 Uiso 1 1 calc GR . . . .
 C22 C 0.02139(11) 0.55827(8) 0.66887(8) 0.0245(3) Uani 1 1 d . . . . .
 H22 H 0.0938 0.5565 0.6605 0.029 Uiso 1 1 calc R . . . .
 C23 C -0.04451(12) 0.52378(9) 0.59803(9) 0.0320(4) Uani 1 1 d . . . . .
 H23A H -0.0262 0.4725 0.5945 0.048 Uiso 1 1 calc GR . . . .
 H23B H -0.0330 0.5492 0.5511 0.048 Uiso 1 1 calc GR . . . .
 H23C H -0.1164 0.5276 0.6034 0.048 Uiso 1 1 calc GR . . . .
 C24 C -0.00820(12) 0.63827(9) 0.67571(10) 0.0322(4) Uani 1 1 d . . . . .
 H24A H -0.0799 0.6415 0.6818 0.048 Uiso 1 1 calc GR . . . .
 H24B H 0.0022 0.6644 0.6289 0.048 Uiso 1 1 calc GR . . . .
 H24C H 0.0342 0.6600 0.7209 0.048 Uiso 1 1 calc GR . . . .
 C25 C 0.42152(10) 0.45512(7) 0.69907(8) 0.0207(3) Uani 1 1 d . . . . .
 C26 C 0.49577(11) 0.49740(8) 0.74672(9) 0.0236(3) Uani 1 1 d . . . . .
 C27 C 0.59319(12) 0.50232(9) 0.72703(10) 0.0315(4) Uani 1 1 d . . . . .
 H27 H 0.6427 0.5313 0.7582 0.038 Uiso 1 1 calc R . . . .
 C28 C 0.61984(12) 0.46686(10) 0.66425(10) 0.0376(4) Uani 1 1 d . . . . .
 H28 H 0.6867 0.4712 0.6526 0.045 Uiso 1 1 calc R . . . .
 C29 C 0.54855(12) 0.42500(9) 0.61838(10) 0.0338(4) Uani 1 1 d . . . . .
 H29 H 0.5672 0.3999 0.5754 0.041 Uiso 1 1 calc R . . . .
 C30 C 0.44940(11) 0.41879(8) 0.63376(8) 0.0254(3) Uani 1 1 d . . . . .
 C31 C 0.48227(11) 0.53834(8) 0.82049(9) 0.0279(3) Uani 1 1 d . . . . .
 H31 H 0.4123 0.5280 0.8313 0.033 Uiso 1 1 calc R . . . .
 C32 C 0.49293(13) 0.62081(9) 0.81278(10) 0.0355(4) Uani 1 1 d . . . . .
 H32A H 0.5612 0.6324 0.8025 0.053 Uiso 1 1 calc GR . . . .
 H32B H 0.4821 0.6443 0.8610 0.053 Uiso 1 1 calc GR . . . .
 H32C H 0.4423 0.6384 0.7700 0.053 Uiso 1 1 calc GR . . . .
 C33 C 0.55866(14) 0.51322(10) 0.89106(10) 0.0384(4) Uani 1 1 d . . . . .
 H33A H 0.5547 0.4603 0.8962 0.058 Uiso 1 1 calc GR . . . .
 H33B H 0.5423 0.5364 0.9379 0.058 Uiso 1 1 calc GR . . . .
 H33C H 0.6276 0.5269 0.8840 0.058 Uiso 1 1 calc GR . . . .
 C34 C 0.37810(12) 0.37016(9) 0.57935(9) 0.0292(3) Uani 1 1 d . . . . .
 H34 H 0.3094 0.3741 0.5950 0.035 Uiso 1 1 calc R . . . .
 C35 C 0.41014(16) 0.29060(10) 0.58879(11) 0.0470(5) Uani 1 1 d . . . . .
 H35A H 0.4774 0.2845 0.5738 0.070 Uiso 1 1 calc GR . . . .
 H35B H 0.3607 0.2602 0.5557 0.070 Uiso 1 1 calc GR . . . .
 H35C H 0.4129 0.2760 0.6429 0.070 Uiso 1 1 calc GR . . . .
 C36 C 0.36708(15) 0.39496(12) 0.49524(10) 0.0462(5) Uani 1 1 d . . . . .
 H36A H 0.3444 0.4456 0.4913 0.069 Uiso 1 1 calc GR . . . .
 H36B H 0.3170 0.3643 0.4631 0.069 Uiso 1 1 calc GR . . . .
 H36C H 0.4328 0.3908 0.4774 0.069 Uiso 1 1 calc GR . . . .
 C37 C 0.26945(10) 0.34864(7) 0.73797(8) 0.0198(3) Uani 1 1 d . . . . .
 C38 C 0.18576(11) 0.30897(8) 0.69796(8) 0.0228(3) Uani 1 1 d . . . . .
 C39 C 0.18186(12) 0.23407(8) 0.70846(9) 0.0295(3) Uani 1 1 d . . . . .
 H39 H 0.1265 0.2074 0.6810 0.035 Uiso 1 1 calc R . . . .
 C40 C 0.25633(12) 0.19778(8) 0.75770(10) 0.0328(4) Uani 1 1 d . . . . .
 H40 H 0.2535 0.1465 0.7628 0.039 Uiso 1 1 calc R . . . .
 C41 C 0.33477(12) 0.23660(8) 0.79930(9) 0.0300(3) Uani 1 1 d . . . . .
 H41 H 0.3849 0.2117 0.8344 0.036 Uiso 1 1 calc R . . . .
 C42 C 0.34273(11) 0.31175(8) 0.79126(8) 0.0226(3) Uani 1 1 d . . . . .
 C43 C 0.09791(11) 0.34335(8) 0.64427(9) 0.0273(3) Uani 1 1 d . . . . .
 H43 H 0.1102 0.3969 0.6434 0.033 Uiso 1 1 calc R . . . .
 C44 C 0.09097(14) 0.31469(10) 0.56134(9) 0.0390(4) Uani 1 1 d . . . . .
 H44A H 0.1535 0.3268 0.5415 0.059 Uiso 1 1 calc GR . . . .
 H44B H 0.0328 0.3371 0.5284 0.059 Uiso 1 1 calc GR . . . .
 H44C H 0.0822 0.2618 0.5612 0.059 Uiso 1 1 calc GR . . . .
 C45 C -0.00239(12) 0.33079(9) 0.67433(10) 0.0322(4) Uani 1 1 d . . . . .
 H45A H -0.0144 0.2785 0.6782 0.048 Uiso 1 1 calc GR . . . .
 H45B H -0.0582 0.3528 0.6385 0.048 Uiso 1 1 calc GR . . . .
 H45C H 0.0013 0.3531 0.7255 0.048 Uiso 1 1 calc GR . . . .
 C46 C 0.43159(11) 0.34863(8) 0.84119(8) 0.0262(3) Uani 1 1 d . . . . .
 H46 H 0.4243 0.4023 0.8333 0.031 Uiso 1 1 calc R . . . .
 C47 C 0.43361(13) 0.33237(10) 0.92756(9) 0.0369(4) Uani 1 1 d . . . . .
 H47A H 0.3677 0.3450 0.9420 0.055 Uiso 1 1 calc GR . . . .
 H47B H 0.4872 0.3612 0.9585 0.055 Uiso 1 1 calc GR . . . .
 H47C H 0.4472 0.2806 0.9373 0.055 Uiso 1 1 calc GR . . . .
 C48 C 0.53268(12) 0.32498(9) 0.81757(9) 0.0313(4) Uani 1 1 d . . . . .
 H48A H 0.5400 0.2722 0.8230 0.047 Uiso 1 1 calc GR . . . .
 H48B H 0.5891 0.3489 0.8510 0.047 Uiso 1 1 calc GR . . . .
 H48C H 0.5335 0.3387 0.7636 0.047 Uiso 1 1 calc GR . . . .
 C11A C 0.0927(7) 0.6403(8) 0.9200(10) 0.0408(18) Uani 0.5128 1 d D . P C 1
 H11A H 0.0819 0.6928 0.9220 0.061 Uiso 0.5128 1 calc GR . P C 1
 H11B H 0.0816 0.6183 0.9689 0.061 Uiso 0.5128 1 calc GR . P C 1
 H11C H 0.0449 0.6194 0.8773 0.061 Uiso 0.5128 1 calc GR . P C 1
 C12A C 0.283(2) 0.651(2) 0.9731(17) 0.058(3) Uani 0.5128 1 d D . P C 1
 H12A H 0.3501 0.6404 0.9606 0.087 Uiso 0.5128 1 calc GR . P C 1
 H12B H 0.2742 0.6261 1.0211 0.087 Uiso 0.5128 1 calc GR . P C 1
 H12C H 0.2758 0.7036 0.9800 0.087 Uiso 0.5128 1 calc GR . P C 1
 C11B C 0.1057(8) 0.6580(8) 0.9314(11) 0.0408(18) Uani 0.4872 1 d D . P C 2
 H11D H 0.1151 0.7104 0.9392 0.061 Uiso 0.4872 1 calc GR . P C 2
 H11E H 0.0934 0.6354 0.9797 0.061 Uiso 0.4872 1 calc GR . P C 2
 H11F H 0.0473 0.6491 0.8907 0.061 Uiso 0.4872 1 calc GR . P C 2
 C12B C 0.290(2) 0.639(2) 0.9720(18) 0.058(3) Uani 0.4872 1 d D . P C 2
 H12D H 0.3490 0.6113 0.9624 0.087 Uiso 0.4872 1 calc GR . P C 2
 H12E H 0.2708 0.6241 1.0215 0.087 Uiso 0.4872 1 calc GR . P C 2
 H12F H 0.3061 0.6911 0.9740 0.087 Uiso 0.4872 1 calc GR . P C 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 P1 P2 2.2250(5) . ?
 P1 C1 1.8752(15) . ?
 P1 C13 1.8762(15) . ?
 P2 C25 1.8810(14) . ?
 P2 C37 1.8683(14) . ?
 C1 C2 1.426(2) . ?
 C1 C6 1.427(2) . ?
 C2 C3 1.399(2) . ?
 C2 C7 1.530(2) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.374(2) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.378(2) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.392(2) . ?
 C6 C10 1.526(2) . ?
 C7 H7 1.0000 . ?
 C7 C8 1.535(2) . ?
 C7 C9 1.536(2) . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10 1.0000 . ?
 C10 H10A 1.0000 . ?
 C10 C11A 1.525(10) . ?
 C10 C12A 1.526(11) . ?
 C10 C11B 1.529(10) . ?
 C10 C12B 1.519(11) . ?
 C13 C14 1.422(2) . ?
 C13 C18 1.411(2) . ?
 C14 C15 1.396(2) . ?
 C14 C19 1.521(2) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.377(2) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.379(2) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.396(2) . ?
 C18 C22 1.520(2) . ?
 C19 H19 1.0000 . ?
 C19 C20 1.532(2) . ?
 C19 C21 1.531(2) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C22 H22 1.0000 . ?
 C22 C23 1.537(2) . ?
 C22 C24 1.535(2) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C25 C26 1.420(2) . ?
 C25 C30 1.425(2) . ?
 C26 C27 1.400(2) . ?
 C26 C31 1.531(2) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.374(2) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.377(2) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.396(2) . ?
 C30 C34 1.523(2) . ?
 C31 H31 1.0000 . ?
 C31 C32 1.533(2) . ?
 C31 C33 1.540(2) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34 1.0000 . ?
 C34 C35 1.527(2) . ?
 C34 C36 1.527(2) . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37 C38 1.420(2) . ?
 C37 C42 1.412(2) . ?
 C38 C39 1.394(2) . ?
 C38 C43 1.517(2) . ?
 C39 H39 0.9500 . ?
 C39 C40 1.378(2) . ?
 C40 H40 0.9500 . ?
 C40 C41 1.375(2) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.397(2) . ?
 C42 C46 1.515(2) . ?
 C43 H43 1.0000 . ?
 C43 C44 1.534(2) . ?
 C43 C45 1.532(2) . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C46 H46 1.0000 . ?
 C46 C47 1.538(2) . ?
 C46 C48 1.535(2) . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 0.9800 . ?
 C11A H11A 0.9800 . ?
 C11A H11B 0.9800 . ?
 C11A H11C 0.9800 . ?
 C12A H12A 0.9800 . ?
 C12A H12B 0.9800 . ?
 C12A H12C 0.9800 . ?
 C11B H11D 0.9800 . ?
 C11B H11E 0.9800 . ?
 C11B H11F 0.9800 . ?
 C12B H12D 0.9800 . ?
 C12B H12E 0.9800 . ?
 C12B H12F 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C1 P1 P2 109.90(5) . . ?
 C1 P1 C13 105.14(6) . . ?
 C13 P1 P2 103.90(4) . . ?
 C25 P2 P1 110.45(5) . . ?
 C37 P2 P1 102.69(4) . . ?
 C37 P2 C25 105.16(6) . . ?
 C2 C1 P1 130.79(11) . . ?
 C2 C1 C6 118.34(13) . . ?
 C6 C1 P1 110.60(11) . . ?
 C1 C2 C7 126.68(13) . . ?
 C3 C2 C1 118.71(14) . . ?
 C3 C2 C7 114.62(13) . . ?
 C2 C3 H3 118.8 . . ?
 C4 C3 C2 122.46(15) . . ?
 C4 C3 H3 118.8 . . ?
 C3 C4 H4 120.4 . . ?
 C3 C4 C5 119.13(15) . . ?
 C5 C4 H4 120.4 . . ?
 C4 C5 H5 119.2 . . ?
 C4 C5 C6 121.56(15) . . ?
 C6 C5 H5 119.2 . . ?
 C1 C6 C10 123.50(13) . . ?
 C5 C6 C1 119.80(14) . . ?
 C5 C6 C10 116.69(14) . . ?
 C2 C7 H7 107.7 . . ?
 C2 C7 C8 112.44(13) . . ?
 C2 C7 C9 113.25(13) . . ?
 C8 C7 H7 107.7 . . ?
 C8 C7 C9 107.84(12) . . ?
 C9 C7 H7 107.7 . . ?
 C7 C8 H8A 109.5 . . ?
 C7 C8 H8B 109.5 . . ?
 C7 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C7 C9 H9A 109.5 . . ?
 C7 C9 H9B 109.5 . . ?
 C7 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C6 C10 H10 106.5 . . ?
 C6 C10 H10A 108.0 . . ?
 C6 C10 C12A 111.1(17) . . ?
 C6 C10 C11B 112.2(8) . . ?
 C11A C10 C6 111.7(8) . . ?
 C11A C10 H10 106.5 . . ?
 C11A C10 C12A 114.1(16) . . ?
 C12A C10 H10 106.5 . . ?
 C11B C10 H10A 108.0 . . ?
 C12B C10 C6 112.5(18) . . ?
 C12B C10 H10A 108.0 . . ?
 C12B C10 C11B 107.9(17) . . ?
 C14 C13 P1 114.43(11) . . ?
 C18 C13 P1 125.89(11) . . ?
 C18 C13 C14 118.80(13) . . ?
 C13 C14 C19 124.21(13) . . ?
 C15 C14 C13 119.12(14) . . ?
 C15 C14 C19 116.67(13) . . ?
 C14 C15 H15 119.2 . . ?
 C16 C15 C14 121.69(15) . . ?
 C16 C15 H15 119.2 . . ?
 C15 C16 H16 120.4 . . ?
 C15 C16 C17 119.14(15) . . ?
 C17 C16 H16 120.4 . . ?
 C16 C17 H17 119.1 . . ?
 C16 C17 C18 121.71(15) . . ?
 C18 C17 H17 119.1 . . ?
 C13 C18 C22 124.29(13) . . ?
 C17 C18 C13 119.32(14) . . ?
 C17 C18 C22 116.37(13) . . ?
 C14 C19 H19 107.7 . . ?
 C14 C19 C20 112.03(14) . . ?
 C14 C19 C21 110.97(14) . . ?
 C20 C19 H19 107.7 . . ?
 C21 C19 H19 107.7 . . ?
 C21 C19 C20 110.42(14) . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C19 C21 H21A 109.5 . . ?
 C19 C21 H21B 109.5 . . ?
 C19 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C18 C22 H22 108.0 . . ?
 C18 C22 C23 111.44(12) . . ?
 C18 C22 C24 111.53(12) . . ?
 C23 C22 H22 108.0 . . ?
 C24 C22 H22 108.0 . . ?
 C24 C22 C23 109.81(13) . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C22 C24 H24A 109.5 . . ?
 C22 C24 H24B 109.5 . . ?
 C22 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C26 C25 P2 130.67(11) . . ?
 C26 C25 C30 118.79(13) . . ?
 C30 C25 P2 110.33(11) . . ?
 C25 C26 C31 126.88(13) . . ?
 C27 C26 C25 118.52(14) . . ?
 C27 C26 C31 114.59(13) . . ?
 C26 C27 H27 118.8 . . ?
 C28 C27 C26 122.45(15) . . ?
 C28 C27 H27 118.8 . . ?
 C27 C28 H28 120.3 . . ?
 C27 C28 C29 119.31(15) . . ?
 C29 C28 H28 120.3 . . ?
 C28 C29 H29 119.4 . . ?
 C28 C29 C30 121.29(15) . . ?
 C30 C29 H29 119.4 . . ?
 C25 C30 C34 124.10(13) . . ?
 C29 C30 C25 119.62(14) . . ?
 C29 C30 C34 116.25(13) . . ?
 C26 C31 H31 107.9 . . ?
 C26 C31 C32 112.83(13) . . ?
 C26 C31 C33 112.12(13) . . ?
 C32 C31 H31 107.9 . . ?
 C32 C31 C33 108.03(13) . . ?
 C33 C31 H31 107.9 . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C30 C34 H34 107.0 . . ?
 C30 C34 C35 111.14(14) . . ?
 C30 C34 C36 112.39(13) . . ?
 C35 C34 H34 107.0 . . ?
 C36 C34 H34 107.0 . . ?
 C36 C34 C35 111.90(14) . . ?
 C34 C35 H35A 109.5 . . ?
 C34 C35 H35B 109.5 . . ?
 C34 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C34 C36 H36A 109.5 . . ?
 C34 C36 H36B 109.5 . . ?
 C34 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C38 C37 P2 114.51(10) . . ?
 C42 C37 P2 125.74(11) . . ?
 C42 C37 C38 118.91(13) . . ?
 C37 C38 C43 123.89(13) . . ?
 C39 C38 C37 119.15(14) . . ?
 C39 C38 C43 116.95(13) . . ?
 C38 C39 H39 119.2 . . ?
 C40 C39 C38 121.59(15) . . ?
 C40 C39 H39 119.2 . . ?
 C39 C40 H40 120.4 . . ?
 C41 C40 C39 119.28(14) . . ?
 C41 C40 H40 120.4 . . ?
 C40 C41 H41 119.1 . . ?
 C40 C41 C42 121.71(14) . . ?
 C42 C41 H41 119.1 . . ?
 C37 C42 C46 124.00(13) . . ?
 C41 C42 C37 119.19(14) . . ?
 C41 C42 C46 116.81(13) . . ?
 C38 C43 H43 108.0 . . ?
 C38 C43 C44 111.46(13) . . ?
 C38 C43 C45 110.70(12) . . ?
 C44 C43 H43 108.0 . . ?
 C45 C43 H43 108.0 . . ?
 C45 C43 C44 110.55(13) . . ?
 C43 C44 H44A 109.5 . . ?
 C43 C44 H44B 109.5 . . ?
 C43 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C43 C45 H45A 109.5 . . ?
 C43 C45 H45B 109.5 . . ?
 C43 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C42 C46 H46 108.3 . . ?
 C42 C46 C47 111.61(13) . . ?
 C42 C46 C48 110.86(13) . . ?
 C47 C46 H46 108.3 . . ?
 C48 C46 H46 108.3 . . ?
 C48 C46 C47 109.46(13) . . ?
 C46 C47 H47A 109.5 . . ?
 C46 C47 H47B 109.5 . . ?
 C46 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C46 C48 H48A 109.5 . . ?
 C46 C48 H48B 109.5 . . ?
 C46 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 C10 C11A H11A 109.5 . . ?
 C10 C11A H11B 109.5 . . ?
 C10 C11A H11C 109.5 . . ?
 H11A C11A H11B 109.5 . . ?
 H11A C11A H11C 109.5 . . ?
 H11B C11A H11C 109.5 . . ?
 C10 C12A H12A 109.5 . . ?
 C10 C12A H12B 109.5 . . ?
 C10 C12A H12C 109.5 . . ?
 H12A C12A H12B 109.5 . . ?
 H12A C12A H12C 109.5 . . ?
 H12B C12A H12C 109.5 . . ?
 C10 C11B H11D 109.5 . . ?
 C10 C11B H11E 109.5 . . ?
 C10 C11B H11F 109.5 . . ?
 H11D C11B H11E 109.5 . . ?
 H11D C11B H11F 109.5 . . ?
 H11E C11B H11F 109.5 . . ?
 C10 C12B H12D 109.5 . . ?
 C10 C12B H12E 109.5 . . ?
 C10 C12B H12F 109.5 . . ?
 H12D C12B H12E 109.5 . . ?
 H12D C12B H12F 109.5 . . ?
 H12E C12B H12F 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 P1 P2 C25 C26 1.86(15) . . . . ?
 P1 P2 C25 C30 -172.75(9) . . . . ?
 P1 P2 C37 C38 107.25(10) . . . . ?
 P1 P2 C37 C42 -83.44(12) . . . . ?
 P1 C1 C2 C3 -174.12(12) . . . . ?
 P1 C1 C2 C7 5.3(2) . . . . ?
 P1 C1 C6 C5 174.52(12) . . . . ?
 P1 C1 C6 C10 -6.01(18) . . . . ?
 P1 C13 C14 C15 165.57(12) . . . . ?
 P1 C13 C14 C19 -15.58(19) . . . . ?
 P1 C13 C18 C17 -163.53(12) . . . . ?
 P1 C13 C18 C22 17.8(2) . . . . ?
 P2 P1 C1 C2 4.79(15) . . . . ?
 P2 P1 C1 C6 -169.01(9) . . . . ?
 P2 P1 C13 C14 106.27(10) . . . . ?
 P2 P1 C13 C18 -84.68(12) . . . . ?
 P2 C25 C26 C27 -173.51(12) . . . . ?
 P2 C25 C26 C31 7.9(2) . . . . ?
 P2 C25 C30 C29 175.80(12) . . . . ?
 P2 C25 C30 C34 -6.41(18) . . . . ?
 P2 C37 C38 C39 165.82(11) . . . . ?
 P2 C37 C38 C43 -14.97(17) . . . . ?
 P2 C37 C42 C41 -164.56(11) . . . . ?
 P2 C37 C42 C46 15.2(2) . . . . ?
 C1 P1 C13 C14 -138.26(11) . . . . ?
 C1 P1 C13 C18 30.79(14) . . . . ?
 C1 C2 C3 C4 1.1(2) . . . . ?
 C1 C2 C7 C8 -114.69(16) . . . . ?
 C1 C2 C7 C9 122.76(16) . . . . ?
 C1 C6 C10 C11A -108.3(4) . . . . ?
 C1 C6 C10 C12A 123.1(15) . . . . ?
 C1 C6 C10 C11B -124.7(5) . . . . ?
 C1 C6 C10 C12B 113.4(17) . . . . ?
 C2 C1 C6 C5 -0.2(2) . . . . ?
 C2 C1 C6 C10 179.32(13) . . . . ?
 C2 C3 C4 C5 -0.6(2) . . . . ?
 C3 C2 C7 C8 64.75(17) . . . . ?
 C3 C2 C7 C9 -57.80(18) . . . . ?
 C3 C4 C5 C6 -0.3(2) . . . . ?
 C4 C5 C6 C1 0.7(2) . . . . ?
 C4 C5 C6 C10 -178.82(15) . . . . ?
 C5 C6 C10 C11A 71.2(5) . . . . ?
 C5 C6 C10 C12A -57.4(15) . . . . ?
 C5 C6 C10 C11B 54.8(5) . . . . ?
 C5 C6 C10 C12B -67.1(17) . . . . ?
 C6 C1 C2 C3 -0.7(2) . . . . ?
 C6 C1 C2 C7 178.71(14) . . . . ?
 C7 C2 C3 C4 -178.37(15) . . . . ?
 C13 P1 C1 C2 -106.46(14) . . . . ?
 C13 P1 C1 C6 79.73(11) . . . . ?
 C13 C14 C15 C16 0.4(3) . . . . ?
 C13 C14 C19 C20 115.47(17) . . . . ?
 C13 C14 C19 C21 -120.61(16) . . . . ?
 C13 C18 C22 C23 122.82(15) . . . . ?
 C13 C18 C22 C24 -114.06(16) . . . . ?
 C14 C13 C18 C17 5.1(2) . . . . ?
 C14 C13 C18 C22 -173.55(13) . . . . ?
 C14 C15 C16 C17 2.7(3) . . . . ?
 C15 C14 C19 C20 -65.66(19) . . . . ?
 C15 C14 C19 C21 58.26(19) . . . . ?
 C15 C16 C17 C18 -1.9(3) . . . . ?
 C16 C17 C18 C13 -2.0(2) . . . . ?
 C16 C17 C18 C22 176.70(15) . . . . ?
 C17 C18 C22 C23 -55.86(18) . . . . ?
 C17 C18 C22 C24 67.26(18) . . . . ?
 C18 C13 C14 C15 -4.3(2) . . . . ?
 C18 C13 C14 C19 174.53(14) . . . . ?
 C19 C14 C15 C16 -178.49(16) . . . . ?
 C25 P2 C37 C38 -137.15(10) . . . . ?
 C25 P2 C37 C42 32.16(13) . . . . ?
 C25 C26 C27 C28 -1.1(2) . . . . ?
 C25 C26 C31 C32 -116.09(16) . . . . ?
 C25 C26 C31 C33 121.67(16) . . . . ?
 C25 C30 C34 C35 -110.13(17) . . . . ?
 C25 C30 C34 C36 123.59(16) . . . . ?
 C26 C25 C30 C29 0.5(2) . . . . ?
 C26 C25 C30 C34 178.25(13) . . . . ?
 C26 C27 C28 C29 0.3(3) . . . . ?
 C27 C26 C31 C32 65.29(18) . . . . ?
 C27 C26 C31 C33 -56.96(18) . . . . ?
 C27 C28 C29 C30 1.0(3) . . . . ?
 C28 C29 C30 C25 -1.3(2) . . . . ?
 C28 C29 C30 C34 -179.29(15) . . . . ?
 C29 C30 C34 C35 67.73(18) . . . . ?
 C29 C30 C34 C36 -58.55(19) . . . . ?
 C30 C25 C26 C27 0.7(2) . . . . ?
 C30 C25 C26 C31 -177.86(14) . . . . ?
 C31 C26 C27 C28 177.63(15) . . . . ?
 C37 P2 C25 C26 -108.26(14) . . . . ?
 C37 P2 C25 C30 77.13(11) . . . . ?
 C37 C38 C39 C40 1.1(2) . . . . ?
 C37 C38 C43 C44 117.98(15) . . . . ?
 C37 C38 C43 C45 -118.53(15) . . . . ?
 C37 C42 C46 C47 124.65(15) . . . . ?
 C37 C42 C46 C48 -113.04(15) . . . . ?
 C38 C37 C42 C41 4.3(2) . . . . ?
 C38 C37 C42 C46 -175.95(13) . . . . ?
 C38 C39 C40 C41 2.0(2) . . . . ?
 C39 C38 C43 C44 -62.80(17) . . . . ?
 C39 C38 C43 C45 60.69(17) . . . . ?
 C39 C40 C41 C42 -2.0(2) . . . . ?
 C40 C41 C42 C37 -1.2(2) . . . . ?
 C40 C41 C42 C46 179.03(14) . . . . ?
 C41 C42 C46 C47 -55.62(18) . . . . ?
 C41 C42 C46 C48 66.69(17) . . . . ?
 C42 C37 C38 C39 -4.3(2) . . . . ?
 C42 C37 C38 C43 174.93(13) . . . . ?
 C43 C38 C39 C40 -178.14(14) . . . . ?

loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 1 -1 -1 0.0351 0.9963 -0.9997 -1.0079 -0.0484 -0.1425 0.0515
 1 2 -1 0.0346 1.0007 2.0027 -1.0010 0.1915 -0.0700 0.0695
 1 -1 0 0.0659 0.9990 -1.0022 -0.0072 -0.0733 -0.0723 0.1005
 2 2 1 0.0560 2.0067 1.9963 0.9954 0.1484 0.0224 0.2741
 -1 -1 -3 0.0862 -1.0102 -0.9918 -2.9995 -0.0120 -0.1868 -0.2596
 1 1 -1 0.0344 0.9992 1.0019 -1.0033 0.1115 -0.0942 0.0635
 -1 -1 1 0.0544 -0.9992 -1.0019 1.0033 -0.1115 0.0942 -0.0635
 -1 1 1 0.0351 -0.9963 0.9997 1.0079 0.0484 0.1425 -0.0515

_olex2_submission_special_instructions 'No special instructions were received'

#===END
