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Crystal structure determination of: mfr200009 (C36H28Cu2F12N10O8S8)

Table 1 : Crystal data and structure refinement for mfr200009.

Identification code mfr200009
Empirical formula C36H28Cu2F12N10O8S8
Formula weight 1340.24
Temperature/K 150.0(2)
Crystal system monoclinic
Space group I2/a
a/Å 14.9090(3)
b/Å 20.2337(3)
c/Å 16.0723(4)
α/° 90
β/° 94.937(2)
γ/° 90
Volume/Å3 4830.45(17)
Z 4
ρcalcg/cm3 1.843
μ/mm‑1 5.307
F(000) 2688.0
Crystal size/mm3 0.24 × 0.14 × 0.06
Radiation Cu Kα (λ = 1.54184)
2Θ range for data collection/° 7.04 to 133.792
Index ranges -14 ≤ h ≤ 17, -24 ≤ k ≤ 23, -19 ≤ l ≤ 18
Reflections collected 20209
Independent reflections 4236 [Rint = 0.0509, Rsigma = 0.0328]
Data/restraints/parameters 4236/625/487
Goodness-of-fit on F2 1.039
Final R indexes [I>=2σ (I)] R1 = 0.0473, wR2 = 0.1264
Final R indexes [all data] R1 = 0.0542, wR2 = 0.1333
Largest diff. peak/hole / e Å-3 0.68/-0.84

Experimental

Crystal structure data for mfr200009 was collected on a Xcalibur, Atlas, Gemini ultra diffractometer equipped with an fine-focus sealed X-ray tube (λ Cu Kα = 1.54184 Å) and an Oxford Cryosystems CryostreamPlus open-flow N2 cooling device. Cell refinement, data collection and data reduction were undertaken via software CrysAlisPro 1.171.40.82a (Rigaku OD, 2020). Intensities were corrected for absorption using CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm..

Using Olex2 (Dolomanov, 2009), the structure was solved using SHELXT 2014/5 (Sheldrick, 2014) and refined by XL (Sheldrick, 2008).

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.

Crystal structure determination of [mfr200009]

Crystal Data for C36H28Cu2F12N10O8S8 (=1340.24 g/mol): monoclinic, space group I2/a (no. 15), a = 14.9090(3) Å, b = 20.2337(3) Å, c = 16.0723(4) Å, β = 94.937(2)°, = 4830.45(17) Å3, Z = 4, T = 150.0(2) K, μ(Cu Kα) = 5.307 mm-1, Dcalc = 1.843 g/cm3, 20209 reflections measured (7.04° ≤ 2Θ ≤ 133.792°), 4236 unique (Rint = 0.0509, Rsigma = 0.0328) which were used in all calculations. The final R1 was 0.0473 (I > 2σ(I)) and wR2 was 0.1333 (all data).

Special details of refinement:

The counterions in the asymetric unit of this structure and part of one of the tetradentate ligands have been modelled as disordered over two positions. The occupancies of the disordered atoms were refined independently of the atomic displacement parameters. In the case of the counterions, as they are disordered across a centre of symmetry, the occupancies were constrained to be 0.5. The displacement parameters of all partially-occupied non- hydrogen atoms were restrained using the SIMU card and the the geometry of the disordered moieties were restrained using the SADI card.

Comments:

N/A

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for mfr200009. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Cu16596.4(3)6219.2(2)4362.6(3)38.69(18)
S16304.4(8)4027.1(5)4173.6(11)81.9(5)
S28860.2(6)8390.6(4)5864.8(6)47.8(2)
N16468.4(18)5295.9(14)3962(2)47.6(7)
N26406.7(16)5687.2(12)5523(2)39.6(6)
N37315.4(16)6805.0(12)6114.6(16)32.4(5)
N48956.0(17)7108.8(13)5710.4(18)37.2(6)
C16561(3)5036(2)3125(3)64.2(12)
C26503(4)4283(2)3137(4)87.9(18)
C36338(2)4848.3(16)4503(3)53.5(9)
C46233(2)5039.3(16)5368(3)48.1(8)
C55967(2)4611.8(18)5985(4)62.4(11)
C65846(3)4859(2)6766(4)65.3(12)
C76005(2)5521.4(19)6926(3)54.8(10)
C86301(2)5914.5(16)6285(2)40.0(7)
C96544(2)6618.4(16)6419(2)36.9(7)
C105995(2)7058.9(18)6810(2)44.2(8)
C116237(2)7717.2(17)6862(2)45.1(8)
C127032(2)7915.1(16)6549(2)41.6(7)
C137562(2)7445.9(15)6197.7(19)33.6(6)
C148457(2)7586.4(15)5918(2)35.0(6)
C169827(2)7344.2(17)5458(2)44.0(8)
C15A9971(4)8072(3)5768(5)45.3(17)
C15B9839(8)8064(5)5322(10)56(3)
S36697(3)2358(2)2539(4)48.8(11)
S48437(3)2814(2)2355(3)35.3(8)
S55578.7(16)5184.0(8)981.9(13)38.5(4)
S64820.3(14)4960.1(9)-651.7(14)38.5(4)
F16557(5)2406(3)4145(4)88.4(19)
F26205(7)1476(4)3576(6)121(3)
F37613(4)1768(3)3778(5)91(2)
F47692(5)2901(5)830(4)103(2)
F59124(4)3052(4)964(4)93(2)
F68233(4)3813(3)1335(4)87.2(19)
F77255(5)5378(4)725(6)114(3)
F87067(5)4638(4)1621(4)112(3)
F96717(5)4430(4)301(4)71(2)
F103436(6)5737(4)-659(7)108(3)
F113439(3)4973(3)237(3)80.4(16)
F123121(5)4788(5)-1089(4)88(2)
O16815(4)1831(3)1973(4)64.9(16)
O25848(5)2691(4)2486(6)72(2)
O39025(4)3260(2)2816(4)56.7(13)
O48744(4)2158(3)2258(4)45.1(14)
O55135(12)4636(6)1306(9)49(3)
O65699(4)5757(2)1494(3)55.2(13)
O75009(11)5233(7)-1420(9)63(4)
O84890(4)4265(2)-543(3)51.0(12)
N57457(3)2897(2)2620(4)41.0(12)
N65297(4)5409(3)63(3)44.2(13)
C176779(8)1991(6)3575(8)70(3)
C188349(7)3175(8)1311(6)58(3)
C196728(9)4897(6)892(8)66(3)
C203644(7)5136(5)-521(7)62(2)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for mfr200009. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Cu136.3(3)22.0(3)59.1(3)-4.61(19)11.7(2)0.94(16)
S164.0(7)24.4(5)153.4(14)-22.5(6)-13.4(7)-1.5(4)
S251.3(5)24.1(4)68.9(6)6.4(4)10.1(4)-9.4(3)
N127.6(13)33.0(15)82(2)-17.3(14)5.2(13)2.1(11)
N224.5(12)23.5(12)71.3(18)5.2(12)8.5(11)-2.7(9)
N334.9(13)24.1(11)39.5(13)4.0(10)10.3(10)-1.7(10)
N433.1(13)29.3(13)50.1(15)8.2(12)8.1(11)-3.5(10)
C143.2(19)47(2)103(3)-40(2)9(2)-0.1(16)
C282(3)45(2)132(5)-41(3)-17(3)19(2)
C328.6(15)23.4(16)107(3)-10.1(18)-2.7(17)0.2(12)
C425.0(14)23.9(15)94(3)2.7(16)-0.4(15)-2.8(12)
C535.5(18)28.0(17)123(3)20(2)2(2)-6.9(14)
C639.7(19)47(2)110(3)33(2)11(2)-8.6(16)
C737.6(18)47(2)81(3)24.2(19)15.4(17)-2.1(15)
C826.4(14)34.5(16)61(2)10.1(14)13.3(13)-0.4(12)
C935.0(15)33.3(15)44.0(17)8.5(13)13.3(13)0.1(12)
C1040.7(17)45.3(18)48.7(19)6.5(15)15.8(14)7.2(14)
C1149.9(19)41.2(18)45.6(18)-2.9(15)12.0(15)11.8(15)
C1249.7(18)27.0(15)47.6(18)-0.2(14)1.8(14)4.3(13)
C1338.3(15)25.8(14)37.2(15)4.6(12)6.2(12)0.0(11)
C1439.2(16)24.7(14)40.9(16)5.9(13)3.0(12)-4.9(12)
C1637.1(16)38.6(18)57(2)4.6(15)11.2(14)-13.6(14)
C15A36(3)29(3)70(5)18(3)-2(3)-7(2)
C15B34(5)37(5)95(10)27(7)-3(6)-5(4)
S338.0(15)42(3)69(2)-7.2(17)21.2(12)5.0(15)
S434.0(16)27.4(18)45.4(13)-1.2(11)7.9(11)5.9(11)
S552.3(11)25.9(8)39.7(9)0.3(7)16.7(8)3.4(8)
S643.0(10)34.2(9)40.6(9)3.4(8)16.4(8)-3.1(8)
F1133(6)70(3)70(3)14(3)54(4)23(4)
F2140(7)66(4)169(8)13(5)89(6)-27(5)
F3102(4)89(4)88(4)46(4)34(3)38(3)
F494(5)170(7)43(3)2(4)-3(3)-13(5)
F579(4)123(5)85(4)27(4)55(3)24(4)
F679(4)78(4)109(5)52(3)29(3)23(3)
F774(4)134(6)138(6)-67(5)37(4)-47(4)
F8111(5)161(6)62(3)-32(4)-5(3)86(5)
F966(3)74(5)79(4)-43(4)31(3)9(3)
F1082(6)84(5)154(9)8(5)-18(5)44(4)
F1163(3)123(5)60(3)5(3)31(2)20(3)
F1253(3)156(7)59(4)-16(4)18(3)-33(4)
O146(3)57(3)95(4)-31(3)23(3)-2(2)
O239(4)77(5)103(6)-2(4)27(4)22(3)
O359(3)38(3)71(3)-10(2)-1(3)-10(2)
O434(3)28(3)74(4)-6(2)7(3)10(2)
O570(6)37(3)44(4)12(3)21(4)-1(3)
O683(4)30(2)53(3)-11(2)8(3)7(2)
O755(6)83(9)54(5)14(5)14(4)-29(6)
O874(3)30(2)51(3)-5(2)18(2)-4(2)
N544(3)29(3)53(3)-1(2)21(2)9(2)
N662(3)23(3)49(3)10(3)11(3)-7(2)
C1780(6)37(5)99(7)21(4)53(6)14(4)
C1853(5)74(7)50(5)16(4)17(3)8(5)
C1963(7)86(7)49(5)-33(5)8(4)12(5)
C2056(5)73(5)57(5)1(5)6(4)6(4)

 

Table 4 Bond Lengths for mfr200009.
AtomAtomLength/Å AtomAtomLength/Å
Cu1N11.980(3) C16C15B1.473(11)
Cu1N22.192(3) S3O11.423(8)
Cu1N312.200(2) S3O21.429(8)
Cu1N411.979(3) S3N51.570(6)
S1C21.793(7) S3C171.819(11)
S1C31.743(3) S4O31.421(6)
S2C141.739(3) S4O41.418(7)
S2C15A1.795(7) S4N51.565(6)
S2C15B1.883(12) S4C181.824(10)
N1C11.462(6) S5O51.413(11)
N1C31.282(6) S5O61.424(5)
N2C41.355(4) S5N61.568(6)
N2C81.330(5) S5C191.827(11)
N3C91.343(4) S6O71.403(12)
N3C131.351(4) S6O81.420(5)
N4C141.281(4) S6N61.583(6)
N4C161.472(4) S6C201.819(9)
C1C21.525(6) F1C171.306(16)
C3C41.464(6) F2C171.348(12)
C4C51.399(6) F3C171.336(13)
C5C61.378(7) F4C181.315(13)
C6C71.381(6) F5C181.349(13)
C7C81.403(5) F6C181.304(17)
C8C91.481(5) F7C191.293(14)
C9C101.395(5) F8C191.342(16)
C10C111.380(5) F9C191.339(12)
C11C121.386(5) F10C201.270(13)
C12C131.386(5) F11C201.323(11)
C13C141.473(4) F12C201.347(13)
C16C15A1.564(7)    

13/2-X,+Y,1-Z

 

Table 5 Bond Angles for mfr200009.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
N1Cu1N278.32(13) O1S3O2118.2(6)
N1Cu1N31116.64(11) O1S3N5116.5(4)
N2Cu1N31135.57(10) O1S3C17106.0(6)
N41Cu1N1144.19(12) O2S3N5107.9(5)
N41Cu1N2114.43(11) O2S3C17103.6(6)
N41Cu1N3178.75(10) N5S3C17102.5(5)
C3S1C290.2(2) O3S4N5109.8(4)
C14S2C15A89.6(2) O3S4C18102.6(5)
C14S2C15B88.8(3) O4S4O3117.5(5)
C1N1Cu1128.7(3) O4S4N5116.6(4)
C3N1Cu1117.5(3) O4S4C18105.8(6)
C3N1C1113.7(3) N5S4C18102.3(5)
C4N2Cu1110.8(3) O5S5O6117.7(6)
C8N2Cu1130.3(2) O5S5N6118.6(8)
C8N2C4117.9(3) O5S5C19104.6(8)
C9N3Cu11131.0(2) O6S5N6108.6(3)
C9N3C13117.9(3) O6S5C19103.4(5)
C13N3Cu11110.45(19) N6S5C19101.3(5)
C14N4Cu11117.0(2) O7S6O8118.6(7)
C14N4C16111.9(3) O7S6N6107.6(7)
C16N4Cu11130.6(2) O7S6C20107.0(8)
N1C1C2109.7(4) O8S6N6117.1(3)
C1C2S1108.4(4) O8S6C20104.0(4)
N1C3S1118.0(4) N6S6C20100.4(5)
N1C3C4119.5(3) S4N5S3125.9(5)
C4C3S1122.5(3) S5N6S6125.7(3)
N2C4C3113.3(3) F1C17S3112.2(8)
N2C4C5122.0(4) F1C17F2107.3(10)
C5C4C3124.8(3) F1C17F3109.4(11)
C6C5C4119.2(4) F2C17S3108.9(9)
C5C6C7119.3(4) F3C17S3110.4(8)
C6C7C8118.2(4) F3C17F2108.5(10)
N2C8C7123.4(3) F4C18S4111.3(9)
N2C8C9114.9(3) F4C18F5107.5(11)
C7C8C9121.7(3) F5C18S4108.0(7)
N3C9C8115.0(3) F6C18S4111.6(9)
N3C9C10122.6(3) F6C18F4109.9(9)
C10C9C8122.4(3) F6C18F5108.4(10)
C11C10C9118.9(3) F7C19S5111.5(9)
C10C11C12118.9(3) F7C19F8106.6(12)
C13C12C11119.0(3) F7C19F9110.7(9)
N3C13C12122.6(3) F8C19S5109.9(7)
N3C13C14113.6(3) F9C19S5109.0(10)
C12C13C14123.7(3) F9C19F8109.0(10)
N4C14S2118.9(2) F10C20S6113.0(8)
N4C14C13119.7(3) F10C20F11109.1(10)
C13C14S2121.4(2) F10C20F12105.3(11)
N4C16C15A108.5(4) F11C20S6111.0(8)
N4C16C15B112.5(5) F11C20F12109.1(8)
C16C15AS2105.3(4) F12C20S6109.1(7)
C16C15BS2105.0(6)     

13/2-X,+Y,1-Z

 

Table 6 Torsion Angles for mfr200009.
ABCDAngle/˚ ABCDAngle/˚
Cu1N1C1C2173.9(3) C14S2C15BC16-14.4(8)
Cu1N1C3S1-175.50(16) C14N4C16C15A16.1(5)
Cu1N1C3C43.9(4) C14N4C16C15B-12.9(8)
Cu1N2C4C37.9(3) C16N4C14S20.4(4)
Cu1N2C4C5-171.3(3) C16N4C14C13-179.3(3)
Cu1N2C8C7166.5(2) C15AS2C14N4-13.9(4)
Cu1N2C8C9-15.0(4) C15AS2C14C13165.9(4)
Cu11N3C9C8-11.9(4) C15BS2C14N48.7(5)
Cu11N3C9C10170.1(3) C15BS2C14C13-171.5(5)
Cu11N3C13C12-174.7(3) O1S3N5S4-18.8(9)
Cu11N3C13C142.5(3) O1S3C17F1-171.0(8)
Cu11N4C14S2-172.03(16) O1S3C17F2-52.3(10)
Cu11N4C14C138.2(4) O1S3C17F366.7(10)
Cu11N4C16C15A-172.7(3) O2S3N5S4-154.6(6)
Cu11N4C16C15B158.2(7) O2S3C17F1-45.8(10)
S1C3C4N2171.1(2) O2S3C17F272.8(10)
S1C3C4C5-9.8(5) O2S3C17F3-168.2(9)
N1C1C2S12.0(4) O3S4N5S3-155.7(5)
N1C3C4N2-8.2(4) O3S4C18F4-167.6(10)
N1C3C4C5170.9(3) O3S4C18F574.5(11)
N2C4C5C62.4(5) O3S4C18F6-44.5(8)
N2C8C9N3-44.2(4) O4S4N5S3-19.0(9)
N2C8C9C10133.8(3) O4S4C18F468.7(11)
N3C9C10C112.3(5) O4S4C18F5-49.1(11)
N3C13C14S2173.1(2) O4S4C18F6-168.1(7)
N3C13C14N4-7.1(4) O5S5N6S6-22.8(9)
N4C16C15AS2-24.4(5) O5S5C19F7-170.0(11)
N4C16C15BS217.8(10) O5S5C19F8-52.0(12)
C1N1C3S10.7(4) O5S5C19F967.5(12)
C1N1C3C4-180.0(3) O6S5N6S6-160.7(5)
C2S1C3N10.5(3) O6S5C19F7-46.2(10)
C2S1C3C4-178.9(3) O6S5C19F871.8(9)
C3S1C2C1-1.4(3) O6S5C19F9-168.8(8)
C3N1C1C2-1.7(4) O7S6N6S5-156.4(8)
C3C4C5C6-176.6(3) O7S6C20F10-48.8(13)
C4N2C8C7-1.3(5) O7S6C20F11-171.7(9)
C4N2C8C9177.3(3) O7S6C20F1268.0(10)
C4C5C6C7-1.1(6) O8S6N6S5-19.8(6)
C5C6C7C8-1.2(6) O8S6C20F10-175.1(10)
C6C7C8N22.5(5) O8S6C20F1161.9(8)
C6C7C8C9-176.0(3) O8S6C20F12-58.3(8)
C7C8C9N3134.4(3) N5S3C17F166.4(9)
C7C8C9C10-47.6(5) N5S3C17F2-175.0(8)
C8N2C4C3177.9(3) N5S3C17F3-56.0(10)
C8N2C4C5-1.2(5) N5S4C18F4-53.9(11)
C8C9C10C11-175.6(3) N5S4C18F5-171.7(9)
C9N3C13C12-2.9(5) N5S4C18F669.3(8)
C9N3C13C14174.4(3) N6S5C19F766.2(10)
C9C10C11C12-2.2(5) N6S5C19F8-175.8(8)
C10C11C12C13-0.2(5) N6S5C19F9-56.4(10)
C11C12C13N32.9(5) N6S6C20F1063.4(10)
C11C12C13C14-174.1(3) N6S6C20F11-59.6(8)
C12C13C14S2-9.6(4) N6S6C20F12-179.9(7)
C12C13C14N4170.1(3) C17S3N5S496.4(7)
C13N3C9C8178.3(3) C18S4N5S395.9(8)
C13N3C9C100.2(5) C19S5N6S690.8(6)
C14S2C15AC1620.7(4) C20S6N6S591.8(6)

13/2-X,+Y,1-Z

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for mfr200009.
AtomxyzU(eq)
H1A7147.455173.142935.377
H1B6077.255216.222728.5577
H2A7071.474088.752975.5105
H2B6005.144131.172735.19105
H55871.264155.955867.0875
H65656.394577.587190.0778
H75914.875706.017456.1766
H105464.446908.327037.2253
H115863.68029.667107.0954
H127211.528365.636575.2650
H16A9829.787325.194842.9953
H16B10319.7470605707.653
H16C9959.197116.994937.1153
H16D10307.427226.34589753
H15A10281.498334.715359.2954
H15B10334.038083.986312.8554
H15C9764.328167.864717.7567
H15D10411.718258.175564.9967

 

Table 8 Atomic Occupancy for mfr200009.
AtomOccupancy AtomOccupancy AtomOccupancy
H16A0.6281 H16B0.6281 H16C0.3719
H16D0.3719 C15A0.6281 H15A0.6281
H15B0.6281 C15B0.3719 H15C0.3719
H15D0.3719 S30.5 S40.5
S50.5 S60.5 F10.5
F20.5 F30.5 F40.5
F50.5 F60.5 F70.5
F80.5 F90.5 F100.5
F110.5 F120.5 O10.5
O20.5 O30.5 O40.5
O50.5 O60.5 O70.5
O80.5 N50.5 N60.5
C170.5 C180.5 C190.5
C200.5     

Refinement model description

Number of restraints - 625, number of constraints - unknown.

Details:

1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
O4-S4 ≈ O1-S3
with sigma of 0.02
C18-F6 ≈ C17-F1
with sigma of 0.02
C18-S4 ≈ C17-S3
with sigma of 0.02
S4-F4 ≈ S3-F3
with sigma of 0.04
C18-F4 ≈ C17-F3
with sigma of 0.02
C18-F5 ≈ C17-F2
with sigma of 0.02
F6-F4 ≈ F1-F3
with sigma of 0.04
S4-N5 ≈ S3-N5
with sigma of 0.02
F4-F5 ≈ F3-F2
with sigma of 0.04
S4-O3 ≈ S3-O2
with sigma of 0.02
F6-S4 ≈ F1-S3
with sigma of 0.04
F6-F5 ≈ F1-F2
with sigma of 0.04
S4-F5 ≈ S3-F2
with sigma of 0.04
O4-C18 ≈ O1-C17
with sigma of 0.04
O4-N5 ≈ O1-N5
with sigma of 0.04
O4-O3 ≈ O1-O2
with sigma of 0.04
N5-O3 ≈ N5-O2
with sigma of 0.04
C18-N5 ≈ C17-N5
with sigma of 0.04
C18-O3 ≈ C17-O2
with sigma of 0.04
O5-O6 ≈ O8-O7
with sigma of 0.04
O5-N6 ≈ O8-N6
with sigma of 0.04
O5-C19 ≈ O8-C20
with sigma of 0.04
S5-O5 ≈ S6-O8
with sigma of 0.02
F7-F8 ≈ F10-F12
with sigma of 0.04
S5-O6 ≈ S6-O7
with sigma of 0.02
S5-N6 ≈ S6-N6
with sigma of 0.02
S5-C19 ≈ S6-C20
with sigma of 0.02
S5-F8 ≈ S6-F12
with sigma of 0.04
F9-F8 ≈ F11-F12
with sigma of 0.02
F9-F7 ≈ F11-F10
with sigma of 0.04
F9-C19 ≈ F11-C20
with sigma of 0.02
O6-N6 ≈ O7-N6
with sigma of 0.04
O6-C19 ≈ O7-C20
with sigma of 0.04
F7-C19 ≈ F10-C20
with sigma of 0.02
F8-C19 ≈ F12-C20
with sigma of 0.04
N6-C19 ≈ N6-C20
with sigma of 0.04
S5-F9 ≈ S6-F11
with sigma of 0.04
S5-F7 ≈ S6-F10
with sigma of 0.04
S2-C15A ≈ S2-C15B
with sigma of 0.02
C15A-C16 ≈ C16-C15B
with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S3 ≈ S4 ≈ F1 ≈ F2 ≈ F3 ≈ F4 ≈ F5 ≈ F6 ≈ O1
≈ O2 ≈ O3 ≈ O4 ≈ N5 ≈ C17 ≈ C18: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
S5 ≈ S6 ≈ F7 ≈ F8 ≈ F9 ≈ F10 ≈ F11 ≈ F12 ≈ O5
≈ O6 ≈ O7 ≈ O8 ≈ N6 ≈ C19 ≈ C20: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C15A ≈ C15B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. 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
5. Others
Fixed Sof: H16A(0.62814) H16B(0.62814) H16C(0.37186) H16D(0.37186)
C15A(0.62814) H15A(0.62814) H15B(0.62814) C15B(0.37186) H15C(0.37186)
H15D(0.37186) S3(0.5) S4(0.5) S5(0.5) S6(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5)
F5(0.5) F6(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) O1(0.5)
O2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5) O7(0.5) O8(0.5) N5(0.5) N6(0.5)
C17(0.5) C18(0.5) C19(0.5) C20(0.5)
6.a Secondary CH2 refined with riding coordinates:
C1(H1A,H1B), C2(H2A,H2B), C16(H16A,H16B), C16(H16C,H16D), C15A(H15A,H15B),
C15B(H15C,H15D)
6.b Aromatic/amide H refined with riding coordinates:
C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12)

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