Logo

Crystal structure determination of: mfr200002 (C22H18CuF12N6O8S4)

Table 1 : Crystal data and structure refinement for mfr200002.

Identification code mfr200002
Empirical formula C22H18CuF12N6O8S4
Formula weight 914.20
Temperature/K 100.0(2)
Crystal system monoclinic
Space group Pn
a/Å 8.77390(11)
b/Å 10.90700(13)
c/Å 17.79310(19)
α/° 90
β/° 102.1740(10)
γ/° 90
Volume/Å3 1664.45(3)
Z 2
ρcalcg/cm3 1.824
μ/mm‑1 0.949
F(000) 914.0
Crystal size/mm3 0.51 × 0.105 × 0.102
Radiation Synchrotron (λ = 0.6889)
2Θ range for data collection/° 3.62 to 53.144
Index ranges -11 ≤ h ≤ 11, -14 ≤ k ≤ 14, -23 ≤ l ≤ 23
Reflections collected 22609
Independent reflections 7453 [Rint = 0.0486, Rsigma = 0.0554]
Data/restraints/parameters 7453/614/523
Goodness-of-fit on F2 1.039
Final R indexes [I>=2σ (I)] R1 = 0.0276, wR2 = 0.0703
Final R indexes [all data] R1 = 0.0281, wR2 = 0.0706
Largest diff. peak/hole / e Å-3 0.52/-0.28
Flack parameter0.015(5)

Experimental

Crystal structure data for mfr200002 was collected on a DLS_I19_upgrade diffractometer equipped with an Synchrotron (λ Synchrotron = 0.6889 Å) and an Oxford Cryosystems CryostreamPlus open-flow N2 cooling device. Cell refinement, data collection and data reduction were undertaken via software ?. Intensities were corrected for absorption using ?.

Using Olex2 (Dolomanov, 2009), the structure was solved using ShelXT (Sheldrick, 2015) and refined by ShelXL (Sheldrick, 2015).

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 [mfr200002]

Crystal Data for C22H18CuF12N6O8S4 (=914.20 g/mol): monoclinic, space group Pn (no. 7), a = 8.77390(11) Å, b = 10.90700(13) Å, c = 17.79310(19) Å, β = 102.1740(10)°, = 1664.45(3) Å3, Z = 2, T = 100.0(2) K, μ(Synchrotron) = 0.949 mm-1, Dcalc = 1.824 g/cm3, 22609 reflections measured (3.62° ≤ 2Θ ≤ 53.144°), 7453 unique (Rint = 0.0486, Rsigma = 0.0554) which were used in all calculations. The final R1 was 0.0276 (I > 2σ(I)) and wR2 was 0.0706 (all data).

Special details of refinement:

Parts of this structure have been modelled as disordered over two sites. In all cases the occupancies of the disordered sites were refined independently of the atomic displacement parameters and fixed prior to anisotropic refinement of the non-hydrogen atoms. The geometry of the disordered moieties were restrained using the SADI card and the displacement parameters of all partially-occupied non-hydrogen atoms were restrained using the SIMU card.

Comments:

N/A

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for mfr200002. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Cu1225.6(4)-4927.3(3)-5515.0(2)17.67(9)
S1-3995.1(8)-3688.9(6)-6020.7(4)17.65(14)
S2-5468.2(8)-5466.4(7)-5287.6(4)18.80(15)
S3414.9(9)-10638.1(7)-3331.1(4)20.50(15)
S42844.2(10)-8934.0(8)-3191.3(5)32.2(2)
F1-2083(3)-2015.3(19)-5388.5(13)35.6(5)
F2-4454(3)-1658.9(19)-5304.0(13)38.7(5)
F3-3117(3)-3024(2)-4575.4(11)37.2(5)
F4-5577(3)-7801(2)-5629.9(15)47.7(6)
F5-6863(3)-6646(2)-6526.0(13)42.8(6)
F6-4371(2)-6728.2(18)-6318.1(11)27.8(4)
F7-1485(4)-11352(3)-2488(2)77.5(11)
F8195(5)-10013(3)-1942.6(17)72.8(11)
F9-1751(4)-9455(3)-2828.9(18)61.3(8)
O1-2662(3)-4479(2)-5948.2(14)24.0(5)
O2-4465(3)-2980(2)-6705.0(12)27.0(5)
O3-4070(3)-5686(2)-4722.0(13)25.9(5)
O4-6942(3)-5522(2)-5051.9(14)25.7(5)
O5-732(3)-10922(2)-3995.6(16)41.0(7)
O61506(3)-11567(2)-3001.5(15)32.4(6)
O72942(4)-7634(3)-3123(3)68.4(11)
O83825(3)-9661(3)-2617.9(16)39.4(7)
N1889(3)-3339(2)-5900.9(16)21.6(5)
N2109(3)-5362(2)-6591.9(15)18.8(5)
N3-507(3)-6619(2)-5531.6(14)16.2(5)
N418(3)-5086(2)-4429.1(16)18.9(5)
N5-5497(3)-4285(2)-5809.2(14)19.5(5)
N61078(4)-9319(3)-3419.9(19)32.1(7)
C11564(4)-2181(3)-5537(2)27.2(7)
C21732(5)-1357(3)-6216(2)37.9(9)
C31692(4)-2249(3)-6885(2)30.4(7)
C4973(3)-3355(3)-6609.3(19)22.1(6)
C5459(4)-4502(3)-7049.3(18)22.0(6)
C6352(4)-4742(4)-7827(2)28.5(7)
C7-94(4)-5920(4)-8088.8(18)31.0(8)
C8-470(4)-6820(3)-7602.1(18)26.1(6)
C9-366(3)-6497(3)-6828.8(17)18.9(6)
C10-745(3)-7248(3)-6192.9(16)17.7(5)
C11-1327(4)-8443(3)-6214.1(18)22.9(6)
C12-1666(4)-8916(3)-5544.4(19)26.1(7)
C13-1448(4)-8226(3)-4872.0(18)23.5(6)
C14-840(3)-7054(3)-4887.0(16)17.5(5)
C15-496(4)-6132(3)-4259.3(16)18.4(6)
C16-683(5)-6268(3)-3448.5(17)28.3(7)
C18332(4)-4283(3)-3738.6(18)27.0(7)
C19-3374(4)-2527(3)-5267.8(18)25.1(6)
C20-5577(4)-6746(3)-5983.3(19)24.4(6)
C21-721(6)-10339(4)-2598(3)42.8(10)
F10A4932(10)-8685(8)-3996(6)54.0(19)
F11A3429(10)-10270(8)-4276(4)61.3(17)
F12A2545(8)-8474(7)-4636(4)64.9(19)
C17B228(17)-5089(9)-3068(6)38(2)
C22A3477(12)-9106(10)-4083(5)45(2)
F10B5124(18)-9179(14)-3983(12)79(4)
F11B3738(15)-10759(11)-4037(6)65(3)
F12B2833(13)-9218(12)-4710(5)76(3)
C17A-555(14)-4939(8)-3174(5)35(2)
C22B3660(20)-9520(17)-4010(9)59(4)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for mfr200002. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Cu118.61(17)18.43(16)17.13(16)-2.14(13)6.36(12)-2.80(14)
S115.3(3)21.8(3)15.6(3)-1.2(3)2.5(2)0.4(3)
S214.8(3)23.9(3)17.9(3)0.6(3)3.9(3)1.1(3)
S321.6(4)18.3(3)20.1(3)-2.4(3)0.8(3)-1.0(3)
S426.4(4)34.3(4)31.6(4)9.8(3)-3.5(3)-9.9(3)
F130.9(12)34.2(11)43.1(12)-11.3(9)10.8(9)-14.2(9)
F237.3(13)29.7(10)50.3(14)-13.4(9)11.6(11)3.3(9)
F347.6(14)42.5(11)18.5(9)-4.2(8)0.2(9)-12.0(10)
F469.5(18)24.8(10)56.4(14)1.9(10)30.4(13)-7.6(11)
F522.7(11)52.7(13)46.5(13)-27.6(11)-7.5(9)8.1(10)
F623.3(10)29.3(9)32.6(10)-7.2(8)10.4(8)1.3(7)
F770(2)73(2)106(3)45.6(19)55(2)6.3(17)
F8112(3)82(2)25.6(13)-3.9(12)18.4(16)31.0(19)
F959.1(19)57.3(16)76(2)9.7(14)34.4(16)31.2(14)
O115.2(11)28.6(12)28.7(12)-0.8(9)6.1(9)2.3(9)
O225.5(12)36.0(12)18.7(11)5.5(9)3.2(9)0.2(10)
O321.3(12)34.4(12)20.2(11)3.8(9)0.4(9)3.7(9)
O419.2(12)32.0(12)27.7(12)1.7(9)9.0(9)1.5(9)
O540.6(16)36.2(13)36.7(15)-7.9(12)-13.5(12)-4.4(12)
O629.5(14)22.0(11)41.6(14)-3.6(10)-1.8(11)4.4(10)
O743(2)38.0(16)117(3)13.5(19)1(2)-15.2(14)
O831.0(15)48.2(15)32.3(14)14.8(12)-8.9(11)-13.4(12)
N112.7(12)20.7(12)31.0(14)0.3(10)4.1(10)0.1(10)
N213.9(13)26.5(12)16.5(12)-0.1(10)4.4(10)2.6(10)
N313.1(12)19.1(11)16.0(11)-2.8(9)2.4(9)0.2(9)
N417.2(14)22.9(12)15.9(12)-4.2(9)1.8(10)0.5(9)
N512.7(12)23.6(12)21.1(13)-1.8(9)1.7(10)1.5(9)
N624.1(16)25.1(14)42.3(18)10.4(12)-4.2(13)-6.2(12)
C118.3(16)20.5(15)40.4(19)-1.8(13)0.8(13)-2.6(12)
C226.9(19)26.9(17)54(2)11.0(16)-4.4(17)-6.7(14)
C317.6(16)32.0(17)40.2(19)18.8(14)3.1(13)0.7(13)
C410.9(14)25.1(14)29.5(15)7.8(12)2.6(11)3.7(11)
C512.0(14)31.1(16)23.1(15)3.1(12)3.9(11)4.2(12)
C619.3(17)45.9(18)21.1(16)11.3(14)6.0(13)1.2(14)
C721.6(17)57(2)15.4(15)-2.7(14)5.7(13)-1.0(15)
C819.6(16)39.7(17)18.7(14)-6.7(12)3.5(11)-1.4(13)
C911.4(13)26.8(14)17.9(13)-3.0(11)1.8(10)3.0(11)
C1012.7(13)23.3(14)15.7(12)-3.8(10)-0.3(10)4.4(10)
C1122.7(16)21.8(14)21.0(14)-3.8(11)-2.2(12)3.0(12)
C1228.5(17)18.3(14)28.2(17)1.3(11)-1.6(13)-1.7(12)
C1323.7(16)23.9(14)20.8(14)6.3(11)-0.4(12)0.4(12)
C1417.0(14)18.3(13)16.2(13)1.4(10)1.0(10)3.9(11)
C1516.9(14)24.3(14)13.2(13)-0.5(10)1.3(10)5.0(11)
C1643(2)29.7(16)12.8(14)2.7(11)6.6(13)6.1(14)
C1828.7(18)31.7(16)18.5(15)-9.8(12)-0.2(13)2.2(13)
C1924.8(16)25.4(15)25.3(15)-5.9(12)6.1(13)-3.3(12)
C2018.6(15)24.6(14)30.1(16)-3.9(12)5.2(12)1.5(12)
C2153(3)41.5(19)40(2)8.4(17)24(2)13.0(19)
F10A30(3)89(5)46(3)21(4)14(2)-11(3)
F11A58(4)89(5)42(4)-19(3)21(3)-4(4)
F12A41(3)113(5)37(3)40(4)1(2)-9(4)
C17B66(8)33(5)13(4)-7(3)7(5)-2(5)
C22A32(4)74(5)28(4)14(4)7(3)-10(4)
F10B48(6)123(11)70(6)29(8)20(5)-23(7)
F11B60(6)101(7)43(5)-3(4)26(4)-7(5)
F12B67(6)127(8)30(4)34(5)0(4)-37(6)
C17A52(6)35(4)18(4)-3(3)8(4)9(4)
C22B50(7)98(8)27(6)17(7)2(5)-31(7)

 

Table 4 Bond Lengths for mfr200002.
AtomAtomLength/Å AtomAtomLength/Å
Cu1N11.995(3) N2C51.320(4)
Cu1N21.956(3) N2C91.345(4)
Cu1N31.952(2) N3C101.340(3)
Cu1N41.986(3) N3C141.329(4)
S1O11.436(2) N4C151.286(4)
S1O21.428(2) N4C181.487(4)
S1N51.585(3) C1C21.538(5)
S1C191.841(3) C2C31.532(6)
S2O31.433(2) C3C41.490(4)
S2O41.442(2) C4C51.495(5)
S2N51.585(3) C5C61.392(5)
S2C201.855(3) C6C71.395(6)
S3O51.416(3) C7C81.394(5)
S3O61.432(2) C8C91.404(4)
S3N61.572(3) C9C101.490(4)
S3C211.831(4) C10C111.398(4)
S4O71.424(3) C11C121.387(5)
S4O81.428(3) C12C131.392(5)
S4N61.574(3) C13C141.388(4)
S4C22A1.799(10) C14C151.486(4)
S4C22B1.867(16) C15C161.494(4)
F1C191.320(4) C16C17B1.588(11)
F2C191.332(4) C16C17A1.526(9)
F3C191.321(4) C18C17B1.500(12)
F4C201.311(4) C18C17A1.568(11)
F5C201.326(4) F10AC22A1.335(10)
F6C201.319(4) F11AC22A1.313(12)
F7C211.328(5) F12AC22A1.331(10)
F8C211.317(6) F10BC22B1.327(16)
F9C211.325(5) F11BC22B1.354(19)
N1C11.484(4) F12BC22B1.344(16)
N1C41.278(4)    

 

Table 5 Bond Angles for mfr200002.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
N2Cu1N180.33(11) C6C5C4128.9(3)
N2Cu1N4159.31(11) C5C6C7117.4(3)
N3Cu1N1159.17(10) C8C7C6121.9(3)
N3Cu1N278.87(11) C7C8C9117.2(3)
N3Cu1N480.50(10) N2C9C8119.3(3)
N4Cu1N1120.25(11) N2C9C10111.8(2)
O1S1N5115.77(14) C8C9C10128.9(3)
O1S1C19103.71(15) N3C10C9111.5(3)
O2S1O1119.00(14) N3C10C11119.3(3)
O2S1N5108.64(14) C11C10C9129.1(3)
O2S1C19103.63(14) C12C11C10117.9(3)
N5S1C19104.05(14) C11C12C13121.4(3)
O3S2O4118.42(14) C14C13C12117.8(3)
O3S2N5116.91(14) N3C14C13120.0(3)
O3S2C20105.00(15) N3C14C15111.1(3)
O4S2N5107.44(14) C13C14C15128.8(3)
O4S2C20103.86(15) N4C15C14116.7(3)
N5S2C20103.23(14) N4C15C16115.5(3)
O5S3O6118.92(16) C14C15C16127.8(3)
O5S3N6109.20(16) C15C16C17B100.5(5)
O5S3C21103.7(2) C15C16C17A101.5(4)
O6S3N6117.34(16) N4C18C17B106.2(4)
O6S3C21104.57(18) N4C18C17A103.3(4)
N6S3C21100.2(2) F1C19S1107.8(2)
O7S4O8118.3(2) F1C19F2108.5(3)
O7S4N6109.02(19) F1C19F3110.0(3)
O7S4C22A99.0(4) F2C19S1110.9(2)
O7S4C22B112.4(6) F3C19S1111.3(2)
O8S4N6116.66(16) F3C19F2108.4(3)
O8S4C22A108.7(4) F4C20S2110.2(2)
O8S4C22B95.4(6) F4C20F5109.6(3)
N6S4C22A102.4(4) F4C20F6108.1(3)
N6S4C22B103.1(6) F5C20S2109.9(2)
C1N1Cu1135.0(2) F6C20S2110.9(2)
C4N1Cu1114.2(2) F6C20F5108.1(3)
C4N1C1109.9(3) F7C21S3108.8(3)
C5N2Cu1117.5(2) F8C21S3110.9(4)
C5N2C9123.9(3) F8C21F7109.1(4)
C9N2Cu1118.6(2) F8C21F9109.1(4)
C10N3Cu1119.1(2) F9C21S3110.3(3)
C14N3Cu1117.12(19) F9C21F7108.6(4)
C14N3C10123.6(3) C18C17BC16104.2(6)
C15N4Cu1114.5(2) F10AC22AS4109.1(8)
C15N4C18110.0(3) F11AC22AS4109.4(7)
C18N4Cu1135.5(2) F11AC22AF10A109.9(9)
S1N5S2124.14(16) F11AC22AF12A109.1(8)
S3N6S4125.7(2) F12AC22AS4110.0(7)
N1C1C2104.5(3) F12AC22AF10A109.3(8)
C3C2C1104.4(3) C16C17AC18104.0(6)
C4C3C2101.6(3) F10BC22BS4113.8(13)
N1C4C3115.5(3) F10BC22BF11B103.1(14)
N1C4C5117.0(3) F10BC22BF12B107.2(14)
C3C4C5127.4(3) F11BC22BS4113.5(10)
N2C5C4110.8(3) F12BC22BS4114.7(13)
N2C5C6120.3(3) F12BC22BF11B103.4(13)

 

Table 6 Torsion Angles for mfr200002.
ABCDAngle/˚ ABCDAngle/˚
Cu1N1C1C2-178.9(2) N4C15C16C17B-12.3(6)
Cu1N1C4C3-171.2(2) N4C15C16C17A13.8(6)
Cu1N1C4C54.4(3) N4C18C17BC16-17.7(9)
Cu1N2C5C43.2(3) N4C18C17AC1623.2(7)
Cu1N2C5C6-178.0(2) N5S1C19F1177.7(2)
Cu1N2C9C8179.4(2) N5S1C19F2-63.7(3)
Cu1N2C9C100.4(3) N5S1C19F357.1(3)
Cu1N3C10C90.7(3) N5S2C20F4-179.4(2)
Cu1N3C10C11-177.5(2) N5S2C20F5-58.6(3)
Cu1N3C14C13176.4(2) N5S2C20F660.9(2)
Cu1N3C14C15-2.7(3) N6S3C21F7175.1(3)
Cu1N4C15C140.5(4) N6S3C21F8-64.9(3)
Cu1N4C15C16-179.2(2) N6S3C21F956.1(4)
Cu1N4C18C17B-168.1(6) N6S4C22AF10A173.6(6)
Cu1N4C18C17A165.1(4) N6S4C22AF11A-66.2(7)
O1S1N5S220.9(2) N6S4C22AF12A53.7(8)
O1S1C19F156.2(3) N6S4C22BF10B173.0(12)
O1S1C19F2174.8(2) N6S4C22BF11B-69.5(12)
O1S1C19F3-64.4(3) N6S4C22BF12B49.1(13)
O2S1N5S2157.83(18) C1N1C4C3-0.3(4)
O2S1C19F1-68.7(3) C1N1C4C5175.3(3)
O2S1C19F249.9(3) C1C2C3C418.8(3)
O2S1C19F3170.7(2) C2C3C4N1-12.3(4)
O3S2N5S128.2(2) C2C3C4C5172.6(3)
O3S2C20F457.6(3) C3C4C5N2169.9(3)
O3S2C20F5178.5(2) C3C4C5C6-8.7(5)
O3S2C20F6-62.1(3) C4N1C1C212.9(4)
O4S2N5S1164.18(18) C4C5C6C7176.9(3)
O4S2C20F4-67.4(3) C5N2C9C81.6(5)
O4S2C20F553.5(3) C5N2C9C10-177.4(3)
O4S2C20F6172.9(2) C5C6C7C82.0(5)
O5S3N6S4-138.0(3) C6C7C8C9-0.7(5)
O5S3C21F762.3(3) C7C8C9N2-1.1(5)
O5S3C21F8-177.7(3) C7C8C9C10177.7(3)
O5S3C21F9-56.7(4) C8C9C10N3-179.5(3)
O6S3N6S41.2(4) C8C9C10C11-1.5(5)
O6S3C21F7-63.0(4) C9N2C5C4-178.9(3)
O6S3C21F857.1(3) C9N2C5C6-0.2(5)
O6S3C21F9178.0(3) C9C10C11C12-176.5(3)
O7S4N6S3-161.7(3) C10N3C14C131.0(5)
O7S4C22AF10A61.7(7) C10N3C14C15-178.1(3)
O7S4C22AF11A-178.1(6) C10C11C12C130.5(5)
O7S4C22AF12A-58.2(8) C11C12C13C14-1.6(5)
O7S4C22BF10B55.7(14) C12C13C14N30.9(5)
O7S4C22BF11B173.2(9) C12C13C14C15179.9(3)
O7S4C22BF12B-68.2(13) C13C14C15N4-177.6(3)
O8S4N6S3-24.4(4) C13C14C15C162.0(5)
O8S4C22AF10A-62.4(7) C14N3C10C9176.0(3)
O8S4C22AF11A57.8(7) C14N3C10C11-2.2(4)
O8S4C22AF12A177.7(6) C14C15C16C17B168.1(6)
O8S4C22BF10B-68.0(13) C14C15C16C17A-165.8(5)
O8S4C22BF11B49.5(11) C15N4C18C17B11.0(7)
O8S4C22BF12B168.1(12) C15N4C18C17A-15.7(5)
N1C1C2C3-19.6(3) C15C16C17BC1817.6(8)
N1C4C5N2-5.1(4) C15C16C17AC18-21.7(7)
N1C4C5C6176.3(3) C18N4C15C14-178.9(3)
N2C5C6C7-1.6(5) C18N4C15C161.5(4)
N2C9C10N3-0.7(4) C19S1N5S2-92.2(2)
N2C9C10C11177.3(3) C20S2N5S1-86.4(2)
N3C10C11C121.4(5) C21S3N6S4113.5(3)
N3C14C15N41.4(4) C22AS4N6S394.2(4)
N3C14C15C16-179.0(3) C22BS4N6S378.7(6)

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for mfr200002.
AtomxyzU(eq)
H1A2590.77-2331.24-5193.7433
H1B861.13-1801.56-5235.1233
H2A861.69-762.75-6337.1745
H2B2729.77-901.05-6099.5245
H3A1042.64-1928.99-7368.1936
H3B2753.27-2425.4-6963.9336
H6575.25-4126.93-8166.5634
H7-142.94-6115.33-8613.7337
H8-784.04-7617.86-7785.6831
H11-1485.65-8915.95-6672.4127
H12-2055.43-9729.15-5544.5731
H13-1705.98-8546.59-4418.328
H16A-198.38-7033.93-3212.1434
H16B-1794.34-6247.82-3413.3634
H16C153.36-6782.22-3143.3234
H16D-1710.12-6624.72-3425.2334
H18A-448.87-3615.84-3791.6832
H18B1383.01-3912.59-3668.4832
H18C-79.95-3445.83-3865.1232
H18D1463.67-4231.61-3515.5132
H17A-350.32-4676.06-2719.2245
H17B1280.42-5311.16-2774.6745
H17C40.42-4881.92-2636.5842
H17D-1600.3-4574.86-3206.5942

 

Table 8 Atomic Occupancy for mfr200002.
AtomOccupancy AtomOccupancy AtomOccupancy
H16A0.4706 H16B0.4706 H16C0.5294
H16D0.5294 H18A0.4706 H18B0.4706
H18C0.5294 H18D0.5294 F10A0.5914
F11A0.5914 F12A0.5914 C17B0.4706
H17A0.4706 H17B0.4706 C22A0.5914
F10B0.4086 F11B0.4086 F12B0.4086
C17A0.5294 H17C0.5294 H17D0.5294
C22B0.4086     

Refinement model description

Number of restraints - 614, 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
C17B-C16 ≈ C17A-C16
with sigma of 0.02
F10A-F11A ≈ F10B-F11B
with sigma of 0.04
S4-C22A ≈ S4-C22B
with sigma of 0.02
F10A-C22A ≈ F10B-C22B
with sigma of 0.02
S4-F12A ≈ S4-F12B
with sigma of 0.04
F11A-F12A ≈ F11B-F12B
with sigma of 0.04
F10A-F12A ≈ F10B-F12B
with sigma of 0.04
F12A-C22A ≈ F12B-C22B
with sigma of 0.02
F11A-C22A ≈ F11B-C22B
with sigma of 0.02
S4-F10A ≈ S4-F10B
with sigma of 0.04
S4-F11A ≈ S4-F11B
with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C17B ≈ C17A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
F10A ≈ F11A ≈ F12A ≈ C22A ≈ F10B ≈ F11B ≈ F12B ≈
C22B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.02
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(0.47062) H16B(0.47062) H16C(0.52938) H16D(0.52938)
H18A(0.47062) H18B(0.47062) H18C(0.52938) H18D(0.52938) F10A(0.59139)
F11A(0.59139) F12A(0.59139) C17B(0.47062) H17A(0.47062) H17B(0.47062)
C22A(0.59139) F10B(0.40861) F11B(0.40861) F12B(0.40861) C17A(0.52938)
H17C(0.52938) H17D(0.52938) C22B(0.40861)
6.a Secondary CH2 refined with riding coordinates:
C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C16(H16A,H16B), C16(H16C,H16D),
C18(H18A,H18B), C18(H18C,H18D), C17B(H17A,H17B), C17A(H17C,H17D)
6.b Aromatic/amide H refined with riding coordinates:
C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13)

This report has been created with Olex2, compiled on 2018.05.29 svn.r3508 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.