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Crystal structure determination of: mfr200008_tw (C40H36Cu2F12N10O8S4)

Table 1 : Crystal data and structure refinement for mfr200008_tw.

Identification code mfr200008_tw
Empirical formula C40H36Cu2F12N10O8S4
Formula weight 1268.11
Temperature/K 150.0(2)
Crystal system monoclinic
Space group Cc
a/Å 14.5781(2)
b/Å 26.2433(4)
c/Å 26.0188(3)
α/° 90
β/° 103.5440(10)
γ/° 90
Volume/Å3 9677.4(2)
Z 8
ρcalcg/cm3 1.741
μ/mm‑1 3.685
F(000) 5120.0
Crystal size/mm3 0.18 × 0.15 × 0.06
Radiation Cu Kα (λ = 1.54184)
2Θ range for data collection/° 7.088 to 133.602
Index ranges -17 ≤ h ≤ 14, -31 ≤ k ≤ 31, -30 ≤ l ≤ 30
Reflections collected 19482
Independent reflections 19482 [Rint = ?, Rsigma = 0.0263]
Data/restraints/parameters 19482/2/1370
Goodness-of-fit on F2 1.033
Final R indexes [I>=2σ (I)] R1 = 0.0431, wR2 = 0.1156
Final R indexes [all data] R1 = 0.0452, wR2 = 0.1170
Largest diff. peak/hole / e Å-3 0.43/-0.30
Flack parameter0.006(11)

Experimental

Crystal structure data for mfr200008_tw 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) 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..

Using Olex2 (Dolomanov, 2009), the structure was solved using XT (Sheldrick, 2015) 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 [mfr200008_tw]

Crystal Data for C40H36Cu2F12N10O8S4 (=1268.11 g/mol): monoclinic, space group Cc (no. 9), a = 14.5781(2) Å, b = 26.2433(4) Å, c = 26.0188(3) Å, β = 103.5440(10)°, = 9677.4(2) Å3, Z = 8, T = 150.0(2) K, μ(Cu Kα) = 3.685 mm-1, Dcalc = 1.741 g/cm3, 19482 reflections measured (7.088° ≤ 2Θ ≤ 133.602°), 19482 unique (Rint = ?, Rsigma = 0.0263) which were used in all calculations. The final R1 was 0.0431 (I > 2σ(I)) and wR2 was 0.1170 (all data).

Special details of refinement:

Refined as a 2-component twin.

Comments:

N/A

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for mfr200008_tw. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Cu12645.0(8)9010.8(4)4968.8(4)27.6(2)
Cu24649.4(8)8251.4(4)3727.4(4)27.7(2)
Cu34126.6(7)5603.9(4)3656.9(4)27.8(2)
Cu42118.6(8)5008.2(4)2862.9(4)29.6(2)
S19227.5(13)7696.9(8)4518.9(7)33.5(4)
S28376.0(14)8175.5(8)5252.4(7)34.4(4)
S36558.2(15)6427.1(8)6272.8(7)35.6(4)
S46542.5(14)7259.9(7)6933.1(6)28.8(4)
S53368.1(15)8870.6(8)8048.6(8)39.5(4)
S62179.3(15)9338.2(8)7195.9(7)37.5(4)
S72327.7(15)6301.8(8)5807.3(8)37.5(4)
S81322.8(15)5476.3(7)6069.4(6)30.3(4)
F18947(5)6897(2)5065(3)60.6(16)
F29720(6)6752(3)4471(2)69.0(19)
F310404(5)7128(3)5191(2)68.4(18)
F49630(5)8382(3)6125(2)61.8(16)
F58309(5)8082(3)6233(2)60.3(16)
F69319(5)7583(3)6005(2)61.3(16)
F78294(4)6765(2)6413.4(19)48.1(13)
F87978(5)6096(3)5926(2)62.1(16)
F97455(5)6828(3)5621(2)63.7(17)
F105452(4)6602(2)7250(2)46.2(12)
F115781(4)7258(3)7745.2(19)55.0(14)
F124770(4)7310(3)6991(2)56.0(15)
F132735(7)8039(3)7540(3)93(3)
F143872(7)7922(3)8226(2)82(2)
F154156(7)8227(3)7524(3)87(3)
F163095(6)9964(3)6705(2)75(2)
F171773(6)9675(4)6246(2)88(3)
F182987(6)9199(4)6412(3)92(3)
F193918(5)5799(3)6005(3)67.3(17)
F204042(4)6596(3)6194(3)62.6(16)
F213518(5)6067(3)6693(2)67.7(18)
F2266(4)6196(2)6088(2)53.0(14)
F23-439(5)5423(3)6091(3)56.2(14)
F24-221(5)5751(3)5374(2)61.3(16)
O110001(5)7830(3)4292(3)50.1(17)
O28338(4)7604(3)4172(2)40.6(14)
O37606(4)7830(3)5121(2)43.2(14)
O48167(5)8712(3)5256(3)50.7(15)
O55912(5)6236(3)5810(3)59(2)
O66835(6)6105(2)6723(2)52.8(18)
O77364(4)7078(2)7296(2)34.6(12)
O86443(6)7795(2)6855(2)50.8(16)
O94277(6)8984(3)8369(3)60(2)
O102596(6)8834(4)8292(3)64(2)
O111567(5)8917(3)7027(3)56.1(17)
O121795(6)9775(3)7377(3)57.4(19)
O131928(5)6637(2)6119(3)53.4(17)
O142507(6)6479(3)5320(3)63(2)
O151191(5)4961(2)5889(2)39.4(13)
O161643(5)5571(2)6619(2)45.2(15)
N12385(5)8501(2)5476(2)26.5(12)
N24000(4)8658(2)5192(2)23.3(12)
N34767(4)8990(2)4113(2)23.9(12)
N44591(4)8693(2)3113(2)27.7(13)
N55268(5)7605(2)3995(2)27.4(13)
N63557(4)7923(2)4018(2)26.1(12)
N72341(4)8996(2)4135(2)23.7(11)
N82323(5)9739(2)4825(2)28.0(13)
N94459(5)6159(3)3206(2)30.4(13)
N102865(5)6026(2)3517(2)27.2(13)
N112112(5)5052(2)3670(2)28.3(13)
N122110(5)4264(2)3029(2)29.8(13)
N131430(5)5494(2)2330(2)32.2(14)
N143209(5)5174(2)2481(2)28.5(13)
N154348(4)4845(2)3477(2)26.6(12)
N164458(5)5313(2)4393(2)26.2(12)
N179222(5)8084(3)4982(3)36.8(15)
N186249(5)6984(3)6384(2)33.3(14)
N193192(6)9202(3)7541(4)52(2)
N201859(6)5761(3)5696(2)35.9(16)
C11544(6)8380(3)5674(3)33.2(17)
C21860(6)7973(3)6102(3)37.9(18)
C32889(6)7850(3)6096(3)36.6(18)
C43082(5)8226(3)5697(2)23.4(15)
C53977(6)8273(3)5535(2)23.7(14)
C64728(5)7938(3)5692(2)26.4(14)
C75520(6)7990(3)5485(3)31.6(16)
C85531(5)8385(3)5121(3)29.0(15)
C94761(5)8707(3)4992(2)24.5(14)
C104714(5)9127(3)4601(3)25.0(14)
C114609(6)9634(3)4738(3)30.4(15)
C124551(6)10011(3)4361(3)33.2(16)
C134591(6)9869(3)3846(3)30.5(16)
C144678(5)9358(3)3738(3)25.5(13)
C154635(5)9170(3)3200(2)27.0(15)
C164579(7)9501(3)2721(3)39.3(19)
C174489(8)9115(4)2281(3)51(2)
C184492(6)8591(3)2543(3)35.8(18)
C196191(6)7375(3)4001(3)35.2(17)
C206243(7)6884(3)4320(3)39.0(19)
C215299(6)6833(3)4453(3)33.5(17)
C224794(6)7311(3)4234(2)26.3(14)
C233855(5)7477(3)4270(3)25.2(14)
C243320(6)7221(3)4570(3)31.8(16)
C252457(6)7426(3)4600(3)33.7(16)
C262161(6)7883(3)4352(3)31.0(16)
C272744(5)8121(3)4067(2)23.3(13)
C282477(5)8625(3)3808(3)25.3(14)
C292400(5)8706(3)3272(3)29.6(15)
C302167(6)9185(3)3064(3)32.3(16)
C312045(5)9580(3)3400(2)27.7(15)
C322149(5)9470(3)3936(3)25.9(14)
C332109(5)9864(3)4334(2)24.1(14)
C341878(6)10420(3)4227(3)29.8(15)
C352169(7)10649(3)4784(3)37.2(18)
C362275(6)10191(3)5155(3)32.1(16)
C375237(7)6246(3)2950(3)37.8(18)
C384950(8)6692(5)2582(4)58(3)
C394039(7)6897(3)2696(3)42(2)
C403814(6)6493(3)3064(3)29.4(16)
C412957(5)6469(3)3263(2)26.5(14)
C422299(6)6855(3)3216(3)35.1(17)
C431530(6)6794(3)3447(3)38.7(18)
C441444(6)6343(3)3706(3)34.4(17)
C452118(5)5963(3)3724(2)27.2(14)
C462056(5)5457(3)3971(2)30.0(16)
C471947(6)5415(4)4491(3)36.3(18)
C481950(6)4933(4)4705(3)37.0(18)
C492028(6)4511(3)4399(3)34.8(17)
C502091(5)4578(3)3877(3)29.1(15)
C512127(5)4160(3)3513(3)28.2(15)
C522175(7)3607(3)3652(3)40.3(19)
C532271(9)3355(4)3136(4)53(3)
C542165(7)3790(3)2730(3)38.4(18)
C55493(8)5731(4)2216(3)47(2)
C56445(9)6047(5)1709(5)67(3)
C571397(8)6036(3)1602(3)42(2)
C581906(7)5660(3)2004(3)34.4(18)
C592864(6)5477(3)2049(3)34.5(17)
C603393(7)5562(4)1674(3)45(2)
C614260(8)5327(5)1739(3)53(3)
C624590(8)5008(4)2169(3)49(2)
C634037(6)4951(3)2533(3)33.3(17)
C644364(6)4627(3)3016(3)32.0(16)
C654638(6)4128(4)2979(3)43(2)
C664869(7)3824(4)3428(4)45(2)
C674857(6)4049(3)3912(3)35.0(17)
C684597(5)4557(3)3924(3)29.5(15)
C694587(6)4835(3)4412(3)28.6(15)
C704789(7)4600(3)4958(3)37.1(18)
C714554(7)5044(3)5285(3)38.7(19)
C724484(6)5515(3)4931(2)30.4(16)
C739584(7)7080(4)4831(3)43(2)
C748953(7)8048(4)5946(3)44(2)
C757641(7)6542(4)6047(3)41(2)
C765577(7)7099(3)7242(3)36.4(18)
C773533(9)8227(4)7821(4)52(2)
C782543(8)9556(4)6614(4)55(3)
C793519(7)6180(3)6201(3)39.2(18)
C80122(7)5731(3)5895(3)38.9(18)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for mfr200008_tw. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Cu133.1(6)24.3(5)25.0(4)4.6(4)6.3(4)1.8(5)
Cu229.2(5)23.3(5)31.0(5)7.2(4)7.9(4)0.0(4)
Cu331.4(6)27.6(5)25.3(4)2.9(4)8.5(4)1.9(5)
Cu434.6(6)29.2(6)26.2(4)5.9(4)9.4(4)1.4(5)
S124.3(9)42.9(10)33.7(8)5.4(7)7.7(7)2.2(8)
S230.1(10)36.5(10)36.9(8)3.7(7)8.8(7)4.0(8)
S342.6(11)32.3(10)33.7(8)-6.6(7)12.9(8)-8.8(9)
S435.3(10)23.7(8)26.6(7)3.5(6)5.7(7)-2.1(8)
S537.6(11)38.9(11)41.6(9)-11.2(8)8.2(8)2.4(9)
S638.0(11)40.0(11)35.7(9)-7.3(8)10.7(7)3.2(9)
S739.8(11)29.3(9)39.2(9)7.8(7)0.5(8)-7.2(8)
S843.4(11)25.1(8)23.1(7)1.9(6)9.0(7)-3.5(8)
F169(4)46(3)78(4)20(3)39(3)10(3)
F296(6)54(4)60(3)-3(3)26(3)28(4)
F349(4)88(5)60(3)14(3)-4(3)26(3)
F452(4)83(5)48(3)-14(3)6(2)-12(3)
F558(4)90(5)41(2)4(3)26(2)5(3)
F666(4)63(4)53(3)20(3)10(3)18(3)
F741(3)65(3)38(2)-7(2)9(2)-9(3)
F859(4)69(4)62(3)-23(3)22(3)10(3)
F963(4)93(5)38(3)20(3)18(3)-2(4)
F1050(3)41(3)53(3)1(2)24(2)-15(2)
F1157(3)77(4)35(2)-18(2)18(2)-12(3)
F1238(3)70(4)57(3)-6(3)5(2)17(3)
F13123(7)49(4)85(5)-14(3)-20(5)-20(5)
F14132(7)48(4)59(3)16(3)5(4)9(4)
F15128(8)72(5)81(4)-5(4)64(5)35(5)
F16100(6)70(4)51(3)2(3)8(3)-42(4)
F1788(5)127(7)40(3)13(3)-4(3)-36(5)
F1886(5)121(7)89(5)-62(5)60(4)-35(5)
F1956(4)61(4)90(4)-11(3)28(3)12(3)
F2045(3)61(4)76(4)-5(3)3(3)-18(3)
F2151(4)111(6)36(2)8(3)0(2)5(4)
F2255(3)42(3)69(3)-14(2)27(3)7(3)
F2350(3)53(3)73(3)-8(3)29(3)-13(3)
F2461(4)84(4)34(2)-3(2)1(2)20(3)
O137(4)63(5)58(4)6(3)26(3)-3(3)
O226(3)56(4)38(3)-2(2)5(2)7(3)
O329(3)53(4)50(3)-6(3)13(2)-4(3)
O457(4)39(3)59(3)8(3)18(3)10(3)
O546(4)77(5)55(4)-33(4)14(3)-24(4)
O692(6)25(3)49(3)6(2)33(3)4(3)
O732(3)43(3)27(2)4(2)3(2)-1(3)
O879(5)26(3)50(3)7(2)18(3)0(3)
O944(4)44(4)78(4)-12(3)-13(4)8(3)
O1046(4)111(7)39(3)-1(4)20(3)14(4)
O1147(4)59(4)65(4)-10(3)20(3)-20(4)
O1259(4)62(5)46(3)-19(3)1(3)25(4)
O1343(4)25(3)90(5)-6(3)11(4)2(3)
O1468(5)70(5)45(3)28(3)-1(3)-31(4)
O1556(4)22(3)44(3)0(2)19(3)-4(3)
O1670(4)42(3)23(2)4(2)8(2)-6(3)
N130(3)23(3)27(3)-3(2)7(2)-2(3)
N227(3)24(3)19(2)2(2)6(2)-2(2)
N320(3)24(3)26(3)5(2)4(2)-1(2)
N425(3)31(3)28(3)2(2)7(2)-4(3)
N530(3)28(3)23(2)1(2)4(2)-3(3)
N629(3)22(3)26(2)2(2)4(2)-3(3)
N725(3)21(3)25(3)2(2)6(2)-1(2)
N829(3)28(3)27(3)0(2)7(2)-2(3)
N933(3)34(3)24(3)-3(2)7(2)-6(3)
N1032(3)27(3)22(2)1(2)6(2)1(3)
N1129(3)29(3)27(3)4(2)7(2)0(3)
N1230(3)28(3)30(3)2(2)4(2)0(3)
N1343(4)26(3)28(3)3(2)8(3)0(3)
N1431(3)31(3)23(3)-1(2)6(2)-7(3)
N1521(3)31(3)28(3)-4(2)7(2)0(2)
N1628(3)31(3)21(2)-2(2)9(2)0(3)
N1731(4)44(4)36(3)-3(3)10(3)-7(3)
N1838(4)33(4)26(3)4(2)3(2)1(3)
N1933(4)44(4)77(5)17(4)9(4)-3(4)
N2051(4)32(4)26(3)-1(2)13(3)-13(3)
C128(4)36(4)38(4)-1(3)13(3)-5(3)
C241(5)37(4)40(4)7(3)19(3)0(4)
C337(5)38(4)38(4)15(3)16(3)0(4)
C429(4)22(3)18(3)2(2)3(3)-2(3)
C531(4)19(3)20(3)1(2)5(3)2(3)
C630(4)27(4)20(3)4(2)2(2)3(3)
C729(4)34(4)29(3)5(3)2(3)5(3)
C827(4)35(4)25(3)3(3)7(3)2(3)
C928(4)23(3)22(3)0(2)3(2)-5(3)
C1022(4)26(4)24(3)7(3)1(2)-2(3)
C1132(4)30(4)30(3)2(3)10(3)-7(3)
C1235(4)20(4)43(4)-1(3)5(3)-6(3)
C1339(4)25(3)28(3)8(3)6(3)-4(3)
C1423(3)28(3)24(3)4(3)2(2)-3(3)
C1526(4)35(4)20(3)5(3)4(2)1(3)
C1644(5)43(5)30(3)20(3)6(3)-6(4)
C1768(7)56(6)28(4)12(4)10(4)9(5)
C1840(5)45(5)23(3)7(3)9(3)-5(4)
C1926(4)36(4)44(4)10(3)8(3)7(3)
C2044(5)33(4)38(4)7(3)6(3)11(4)
C2145(5)20(3)34(3)6(3)5(3)0(3)
C2232(4)25(3)21(3)-1(3)5(3)2(3)
C2326(4)24(3)25(3)0(3)4(3)-7(3)
C2437(4)28(4)31(3)6(3)10(3)-6(3)
C2540(4)32(4)32(3)2(3)13(3)-11(4)
C2630(4)30(4)35(3)1(3)10(3)-3(3)
C2724(3)23(3)24(3)-4(2)8(2)-3(3)
C2820(3)27(3)29(3)-2(3)6(3)-1(3)
C2925(4)39(4)25(3)-3(3)5(3)0(3)
C3027(4)43(4)26(3)3(3)4(3)5(3)
C3129(4)33(4)20(3)7(3)4(3)0(3)
C3228(4)26(4)25(3)0(3)8(3)0(3)
C3325(4)25(3)23(3)1(3)6(2)-1(3)
C3435(4)21(3)32(3)6(3)6(3)4(3)
C3549(5)25(4)39(4)0(3)13(3)-1(4)
C3641(4)28(4)28(3)-2(3)10(3)2(3)
C3741(5)40(5)38(4)2(3)20(3)-5(4)
C3850(6)66(7)63(6)26(5)24(5)2(5)
C3962(6)35(4)30(3)12(3)15(4)-3(4)
C4040(4)26(4)23(3)0(3)8(3)-3(3)
C4132(4)26(4)22(3)-2(2)6(3)1(3)
C4241(5)28(4)34(3)2(3)4(3)5(4)
C4335(4)32(4)47(4)-3(3)6(3)9(4)
C4430(4)39(4)35(3)-5(3)9(3)5(3)
C4527(4)33(4)23(3)-2(3)7(3)-5(3)
C4631(4)39(4)21(3)-3(3)6(3)-1(3)
C4731(4)54(5)28(3)2(3)15(3)-7(4)
C4830(4)55(5)27(3)3(3)11(3)-2(4)
C4928(4)42(4)35(3)14(3)8(3)-3(3)
C5024(4)28(4)36(3)6(3)7(3)0(3)
C5122(4)31(4)33(3)7(3)8(3)0(3)
C5243(5)30(4)50(4)11(3)15(4)1(4)
C5375(7)32(5)49(5)1(4)7(5)8(5)
C5445(5)29(4)42(4)-1(3)11(3)3(4)
C5551(6)51(6)41(4)11(4)11(4)15(5)
C5662(7)55(6)78(7)43(6)4(6)-2(6)
C5771(6)24(4)29(3)2(3)6(4)-4(4)
C5849(5)29(4)24(3)-1(3)5(3)-9(4)
C5947(5)31(4)25(3)-6(3)7(3)-12(4)
C6059(6)53(5)28(3)-3(3)20(4)-25(5)
C6156(6)74(7)37(4)-11(4)26(4)-19(5)
C6245(5)72(7)35(4)-11(4)18(4)-11(5)
C6333(4)40(4)28(3)-10(3)10(3)-4(4)
C6422(4)37(4)37(4)-8(3)8(3)-4(3)
C6535(4)52(5)40(4)-23(4)6(3)3(4)
C6633(5)37(5)61(5)-19(4)3(4)6(4)
C6728(4)30(4)45(4)-1(3)4(3)1(3)
C6825(4)31(4)31(3)-3(3)6(3)-3(3)
C6929(4)28(4)28(3)1(3)5(3)0(3)
C7043(5)36(4)31(3)10(3)7(3)0(4)
C7144(5)46(5)27(3)9(3)9(3)4(4)
C7238(4)34(4)19(3)-2(3)5(3)-2(3)
C7335(5)53(5)42(4)3(4)11(3)13(4)
C7435(5)54(5)45(4)-4(4)16(3)0(4)
C7544(5)50(5)30(3)-1(3)10(3)3(4)
C7638(5)41(5)28(3)-2(3)2(3)1(4)
C7772(7)40(5)43(4)2(4)11(4)-7(5)
C7858(6)60(6)44(4)-17(4)6(4)-25(5)
C7941(5)36(4)40(4)-4(3)10(3)4(4)
C8046(5)36(4)35(4)-5(3)10(3)-2(4)

 

Table 4 Bond Lengths for mfr200008_tw.
AtomAtomLength/Å AtomAtomLength/Å
Cu1N11.976(6) N8C331.286(9)
Cu1N22.136(6) N8C361.475(10)
Cu1N72.109(5) N9C371.462(10)
Cu1N81.982(7) N9C401.275(11)
Cu2N32.169(6) N10C411.360(10)
Cu2N41.959(6) N10C451.333(10)
Cu2N51.971(6) N11C461.334(10)
Cu2N62.101(6) N11C501.358(10)
Cu3N91.999(7) N12C511.284(10)
Cu3N102.104(7) N12C541.479(10)
Cu3N152.087(7) N13C551.465(13)
Cu3N162.012(5) N13C581.290(11)
Cu4N112.106(6) N14C591.373(10)
Cu4N122.000(7) N14C631.319(11)
Cu4N131.976(6) N15C641.334(10)
Cu4N142.108(6) N15C681.364(10)
S1O11.434(7) N16C691.268(10)
S1O21.416(6) N16C721.490(8)
S1N171.577(7) C1C21.535(11)
S1C731.830(10) C2C31.537(13)
S2O31.421(7) C3C41.504(10)
S2O41.440(7) C4C51.467(11)
S2N171.576(7) C5C61.389(11)
S2C741.835(9) C6C71.389(11)
S3O51.433(7) C7C81.406(11)
S3O61.425(7) C8C91.383(11)
S3N181.576(7) C9C101.491(9)
S3C751.833(10) C10C111.397(11)
S4O71.422(6) C11C121.383(11)
S4O81.422(6) C12C131.405(11)
S4N181.570(6) C13C141.380(11)
S4C761.827(10) C14C151.473(9)
S5O91.422(8) C15C161.504(9)
S5O101.418(8) C16C171.512(14)
S5N191.553(9) C17C181.533(12)
S5C771.825(11) C19C201.527(11)
S6O111.425(7) C20C211.502(13)
S6O121.406(7) C21C221.497(10)
S6N191.578(8) C22C231.461(11)
S6C781.810(11) C23C241.396(10)
S7O131.412(8) C24C251.386(12)
S7O141.431(7) C25C261.383(12)
S7N201.572(7) C26C271.399(10)
S7C791.826(9) C27C281.494(10)
S8O151.430(6) C28C291.388(10)
S8O161.419(5) C29C301.380(12)
S8N201.573(7) C30C311.397(11)
S8C801.829(10) C31C321.396(9)
F1C731.316(11) C32C331.474(9)
F2C731.322(11) C33C341.508(10)
F3C731.341(11) C34C351.534(11)
F4C741.320(12) C35C361.527(11)
F5C741.332(10) C37C381.507(13)
F6C741.326(12) C38C391.525(15)
F7C751.315(11) C39C401.515(10)
F8C751.336(12) C40C411.462(11)
F9C751.313(11) C41C421.380(11)
F10C761.317(11) C42C431.400(13)
F11C761.339(9) C43C441.382(12)
F12C761.328(11) C44C451.393(11)
F13C771.316(14) C45C461.488(11)
F14C771.323(12) C46C471.401(9)
F15C771.322(14) C47C481.383(13)
F16C781.327(12) C48C491.385(13)
F17C781.330(14) C49C501.392(11)
F18C781.316(15) C50C511.460(11)
F19C791.318(11) C51C521.493(11)
F20C791.333(11) C52C531.532(13)
F21C791.316(10) C53C541.539(12)
F22C801.330(10) C55C561.546(12)
F23C801.332(11) C56C571.478(18)
F24C801.332(10) C57C581.502(11)
N1C11.471(10) C58C591.456(13)
N1C41.271(10) C59C601.395(12)
N2C51.353(9) C60C611.382(16)
N2C91.337(10) C61C621.390(16)
N3C101.338(9) C62C631.388(12)
N3C141.358(9) C63C641.501(12)
N4C151.270(10) C64C651.381(13)
N4C181.481(9) C65C661.390(15)
N5C191.471(11) C66C671.394(13)
N5C221.289(10) C67C681.387(11)
N6C231.362(9) C68C691.467(10)
N6C271.327(10) C69C701.514(9)
N7C281.340(9) C70C711.528(12)
N7C321.352(9) C71C721.533(11)

 

Table 5 Bond Angles for mfr200008_tw.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
N1Cu1N280.5(2) N3C14C15114.8(6)
N1Cu1N7130.3(2) C13C14C15122.3(6)
N1Cu1N8134.8(3) N4C15C14119.2(6)
N7Cu1N2103.3(2) N4C15C16115.6(6)
N8Cu1N2129.2(3) C14C15C16125.1(7)
N8Cu1N780.8(2) C15C16C17102.6(7)
N4Cu2N380.4(2) C16C17C18105.9(6)
N4Cu2N5136.6(3) N4C18C17105.9(7)
N4Cu2N6130.1(3) N5C19C20106.2(7)
N5Cu2N3128.7(2) C21C20C19105.6(7)
N5Cu2N680.9(3) C22C21C20103.5(6)
N6Cu2N3100.6(2) N5C22C21114.4(7)
N9Cu3N1080.6(3) N5C22C23118.0(7)
N9Cu3N15119.5(3) C23C22C21127.6(7)
N9Cu3N16142.9(3) N6C23C22115.0(6)
N15Cu3N10129.6(2) N6C23C24121.7(7)
N16Cu3N10111.7(2) C24C23C22123.2(7)
N16Cu3N1580.6(2) C25C24C23118.6(7)
N11Cu4N14129.7(2) C26C25C24119.9(7)
N12Cu4N1180.6(2) C25C26C27118.2(8)
N12Cu4N14110.3(3) N6C27C26122.9(7)
N13Cu4N11123.0(3) N6C27C28116.6(6)
N13Cu4N12138.9(3) C26C27C28120.5(7)
N13Cu4N1481.5(3) N7C28C27114.7(6)
O1S1N17107.7(4) N7C28C29122.6(7)
O1S1C73103.2(4) C29C28C27122.7(6)
O2S1O1118.1(4) C30C29C28119.3(7)
O2S1N17115.5(4) C29C30C31119.1(6)
O2S1C73104.7(4) C32C31C30118.2(7)
N17S1C73106.4(4) N7C32C31122.6(6)
O3S2O4118.0(4) N7C32C33114.5(6)
O3S2N17116.9(4) C31C32C33122.8(6)
O3S2C74105.9(4) N8C33C32118.6(6)
O4S2N17109.9(4) N8C33C34115.0(6)
O4S2C74102.7(4) C32C33C34126.4(6)
N17S2C74100.7(4) C33C34C35101.7(6)
O5S3N18108.5(4) C36C35C34104.8(6)
O5S3C75103.6(4) N8C36C35106.0(6)
O6S3O5119.1(5) N9C37C38106.4(8)
O6S3N18116.0(3) C37C38C39106.0(7)
O6S3C75105.2(5) C40C39C38101.7(7)
N18S3C75102.2(4) N9C40C39114.3(7)
O7S4O8117.9(4) N9C40C41120.1(6)
O7S4N18117.2(4) C41C40C39125.7(7)
O7S4C76104.2(4) N10C41C40113.4(6)
O8S4N18109.2(4) N10C41C42121.7(7)
O8S4C76103.2(4) C42C41C40124.8(7)
N18S4C76102.7(4) C41C42C43119.1(7)
O9S5N19109.2(5) C44C43C42118.8(8)
O9S5C77102.0(5) C43C44C45118.9(8)
O10S5O9118.7(5) N10C45C44122.4(7)
O10S5N19115.3(5) N10C45C46115.1(7)
O10S5C77105.1(6) C44C45C46122.6(7)
N19S5C77104.5(5) N11C46C45116.0(6)
O11S6N19115.8(5) N11C46C47122.7(8)
O11S6C78105.8(4) C47C46C45121.3(7)
O12S6O11117.8(5) C48C47C46118.1(8)
O12S6N19112.8(5) C47C48C49119.4(7)
O12S6C78103.9(5) C48C49C50119.6(7)
N19S6C7897.4(5) N11C50C49121.0(7)
O13S7O14119.5(5) N11C50C51115.1(6)
O13S7N20116.7(4) C49C50C51123.9(7)
O13S7C79104.7(4) N12C51C50118.7(7)
O14S7N20106.9(4) N12C51C52115.8(7)
O14S7C79101.9(4) C50C51C52125.5(7)
N20S7C79105.1(4) C51C52C53102.5(7)
O15S8N20107.2(4) C52C53C54105.4(7)
O15S8C80102.5(4) N12C54C53105.9(7)
O16S8O15118.9(4) N13C55C56104.7(8)
O16S8N20116.5(4) C57C56C55107.0(9)
O16S8C80104.8(4) C56C57C58102.3(7)
N20S8C80105.0(4) N13C58C57115.2(8)
C1N1Cu1133.3(5) N13C58C59119.3(7)
C4N1Cu1115.4(5) C59C58C57125.5(8)
C4N1C1111.2(6) N14C59C58114.7(7)
C5N2Cu1109.8(5) N14C59C60120.6(9)
C9N2Cu1130.6(4) C60C59C58124.6(8)
C9N2C5118.7(6) C61C60C59118.9(9)
C10N3Cu2131.5(5) C60C61C62120.1(8)
C10N3C14118.2(6) C63C62C61117.9(10)
C14N3Cu2108.7(4) N14C63C62123.1(8)
C15N4Cu2116.6(5) N14C63C64116.1(7)
C15N4C18110.1(6) C62C63C64120.8(8)
C18N4Cu2133.3(5) N15C64C63116.2(7)
C19N5Cu2134.2(5) N15C64C65122.6(8)
C22N5Cu2115.7(5) C65C64C63121.2(7)
C22N5C19110.1(6) C64C65C66120.0(7)
C23N6Cu2110.1(5) C65C66C67117.8(8)
C27N6Cu2130.0(5) C68C67C66119.2(8)
C27N6C23118.8(6) N15C68C67122.2(7)
C28N7Cu1129.8(5) N15C68C69114.0(7)
C28N7C32118.2(6) C67C68C69123.7(7)
C32N7Cu1110.7(4) N16C69C68119.2(6)
C33N8Cu1115.2(5) N16C69C70115.8(6)
C33N8C36109.8(6) C68C69C70124.8(7)
C36N8Cu1135.0(5) C69C70C71101.1(6)
C37N9Cu3134.6(6) C70C71C72105.9(6)
C40N9Cu3114.0(5) N16C72C71105.1(6)
C40N9C37110.9(7) F1C73S1111.8(6)
C41N10Cu3110.7(5) F1C73F2109.2(9)
C45N10Cu3128.9(5) F1C73F3108.7(7)
C45N10C41118.9(7) F2C73S1109.6(6)
C46N11Cu4130.1(5) F2C73F3107.5(8)
C46N11C50119.1(6) F3C73S1110.0(7)
C50N11Cu4110.5(5) F4C74S2111.0(7)
C51N12Cu4114.9(5) F4C74F5109.0(8)
C51N12C54110.2(6) F4C74F6108.8(8)
C54N12Cu4134.7(5) F5C74S2108.6(6)
C55N13Cu4135.3(6) F6C74S2111.1(6)
C58N13Cu4114.6(6) F6C74F5108.3(8)
C58N13C55110.0(7) F7C75S3111.9(5)
C59N14Cu4109.5(6) F7C75F8108.5(8)
C63N14Cu4129.3(5) F8C75S3108.8(7)
C63N14C59119.4(7) F9C75S3109.9(7)
C64N15Cu3130.3(5) F9C75F7109.2(8)
C64N15C68118.1(7) F9C75F8108.5(7)
C68N15Cu3111.3(5) F10C76S4111.1(6)
C69N16Cu3114.5(4) F10C76F11107.1(7)
C69N16C72110.1(6) F10C76F12108.2(8)
C72N16Cu3134.9(5) F11C76S4109.9(6)
S2N17S1125.8(5) F12C76S4111.8(6)
S4N18S3124.4(4) F12C76F11108.7(8)
S5N19S6123.8(6) F13C77S5111.1(9)
S7N20S8124.9(4) F13C77F14109.4(9)
N1C1C2105.8(7) F13C77F15108.4(9)
C1C2C3105.4(6) F14C77S5110.7(7)
C4C3C2102.2(6) F15C77S5110.5(7)
N1C4C3115.2(7) F15C77F14106.6(10)
N1C4C5119.5(6) F16C78S6112.9(6)
C5C4C3125.2(7) F16C78F17108.2(10)
N2C5C4114.4(6) F17C78S6108.2(8)
N2C5C6121.8(7) F18C78S6112.1(9)
C6C5C4123.7(6) F18C78F16108.1(10)
C5C6C7119.6(6) F18C78F17107.0(8)
C6C7C8118.3(7) F19C79S7111.3(6)
C9C8C7118.5(7) F19C79F20108.1(8)
N2C9C8123.2(6) F20C79S7108.8(6)
N2C9C10115.3(6) F21C79S7111.5(7)
C8C9C10121.5(7) F21C79F19107.9(8)
N3C10C9116.5(6) F21C79F20109.1(7)
N3C10C11122.2(6) F22C80S8112.4(6)
C11C10C9121.2(6) F22C80F23108.4(7)
C12C11C10119.5(7) F22C80F24107.7(7)
C11C12C13118.5(7) F23C80S8108.8(6)
C14C13C12118.6(6) F23C80F24107.3(8)
N3C14C13122.9(6) F24C80S8112.1(6)

 

Table 6 Torsion Angles for mfr200008_tw.
ABCDAngle/˚ ABCDAngle/˚
Cu1N1C1C2-174.7(5) N18S3C75F9-60.1(7)
Cu1N1C4C3178.1(5) N18S4C76F1054.3(6)
Cu1N1C4C5-4.9(8) N18S4C76F11172.6(6)
Cu1N2C5C4-4.9(7) N18S4C76F12-66.6(7)
Cu1N2C5C6171.6(5) N19S5C77F13-70.6(8)
Cu1N2C9C8-168.2(5) N19S5C77F14167.7(8)
Cu1N2C9C109.7(9) N19S5C77F1549.8(9)
Cu1N7C28C2710.5(9) N19S6C78F16-62.9(10)
Cu1N7C28C29-167.8(6) N19S6C78F17177.3(8)
Cu1N7C32C31171.4(6) N19S6C78F1859.6(8)
Cu1N7C32C33-5.4(8) N20S7C79F1944.6(8)
Cu1N8C33C32-1.8(9) N20S7C79F20163.7(6)
Cu1N8C33C34-179.2(5) N20S7C79F21-75.9(7)
Cu1N8C36C35168.9(6) N20S8C80F22-75.8(6)
Cu2N3C10C913.2(10) N20S8C80F23164.3(5)
Cu2N3C10C11-166.1(6) N20S8C80F2445.8(8)
Cu2N3C14C13170.8(6) C1N1C4C30.2(9)
Cu2N3C14C15-6.2(8) C1N1C4C5177.2(6)
Cu2N4C15C14-3.0(9) C1C2C3C44.2(9)
Cu2N4C15C16-179.4(6) C2C3C4N1-3.0(9)
Cu2N4C18C17179.6(6) C2C3C4C5-179.7(7)
Cu2N5C19C20174.7(5) C3C4C5N2-176.5(7)
Cu2N5C22C21-177.4(5) C3C4C5C67.0(11)
Cu2N5C22C231.5(8) C4N1C1C22.7(9)
Cu2N6C23C22-5.8(7) C4C5C6C7175.0(7)
Cu2N6C23C24170.0(5) C5N2C9C8-0.3(9)
Cu2N6C27C26-168.6(5) C5N2C9C10177.5(6)
Cu2N6C27C2810.2(9) C5C6C7C80.0(11)
Cu3N9C37C38169.0(7) C6C7C8C91.0(11)
Cu3N9C40C39-176.6(5) C7C8C9N2-0.9(10)
Cu3N9C40C414.7(8) C7C8C9C10-178.6(7)
Cu3N10C41C4011.4(7) C8C9C10N359.1(9)
Cu3N10C41C42-167.5(6) C8C9C10C11-121.6(8)
Cu3N10C45C44162.7(5) C9N2C5C4-175.1(6)
Cu3N10C45C46-17.8(8) C9N2C5C61.4(9)
Cu3N15C64C63-10.1(10) C9C10C11C12-178.8(7)
Cu3N15C64C65171.7(6) C10N3C14C133.7(11)
Cu3N15C68C67-174.6(6) C10N3C14C15-173.3(6)
Cu3N15C68C693.9(8) C10C11C12C130.6(13)
Cu3N16C69C687.1(9) C11C12C13C140.5(12)
Cu3N16C69C70-177.0(6) C12C13C14N3-2.8(12)
Cu3N16C72C71165.7(6) C12C13C14C15174.1(7)
Cu4N11C46C45-8.0(10) C13C14C15N4-170.5(7)
Cu4N11C46C47172.2(6) C13C14C15C165.6(12)
Cu4N11C50C49-176.2(6) C14N3C10C9176.7(6)
Cu4N11C50C512.9(8) C14N3C10C11-2.5(11)
Cu4N12C51C503.8(9) C14C15C16C17-176.5(8)
Cu4N12C51C52-176.7(6) C15N4C18C170.3(9)
Cu4N12C54C53171.6(7) C15C16C17C180.4(10)
Cu4N13C55C56-176.6(7) C16C17C18N4-0.5(10)
Cu4N13C58C57-179.1(5) C18N4C15C14176.4(7)
Cu4N13C58C591.0(9) C18N4C15C160.0(10)
Cu4N14C59C587.8(8) C19N5C22C210.9(8)
Cu4N14C59C60-167.9(6) C19N5C22C23179.7(6)
Cu4N14C63C62163.2(7) C19C20C21C22-3.4(8)
Cu4N14C63C64-17.1(10) C20C21C22N51.7(8)
O1S1N17S2164.1(5) C20C21C22C23-177.0(7)
O1S1C73F1179.9(7) C21C22C23N6-178.0(6)
O1S1C73F2-58.9(8) C21C22C23C246.3(11)
O1S1C73F359.0(7) C22N5C19C20-3.1(8)
O2S1N17S229.8(7) C22C23C24C25176.7(7)
O2S1C73F1-56.0(7) C23N6C27C26-2.2(9)
O2S1C73F265.2(8) C23N6C27C28176.7(6)
O2S1C73F3-176.9(6) C23C24C25C26-2.3(11)
O3S2N17S19.6(7) C24C25C26C271.2(11)
O3S2C74F4-174.2(6) C25C26C27N61.1(10)
O3S2C74F5-54.4(8) C25C26C27C28-177.7(6)
O3S2C74F664.6(7) C26C27C28N757.2(9)
O4S2N17S1-128.4(6) C26C27C28C29-124.4(8)
O4S2C74F4-49.8(8) C27N6C23C22-174.8(6)
O4S2C74F570.0(8) C27N6C23C241.0(10)
O4S2C74F6-171.0(7) C27C28C29C30-178.8(7)
O5S3N18S4159.2(5) C28N7C32C313.0(11)
O5S3C75F7174.1(7) C28N7C32C33-173.9(6)
O5S3C75F8-66.0(7) C28C29C30C312.1(12)
O5S3C75F952.6(8) C29C30C31C32-1.2(12)
O6S3N18S422.0(8) C30C31C32N7-1.5(12)
O6S3C75F7-60.1(8) C30C31C32C33175.2(7)
O6S3C75F859.8(6) C31C32C33N8-171.8(7)
O6S3C75F9178.4(6) C31C32C33C345.3(12)
O7S4N18S321.8(7) C32N7C28C27176.4(6)
O7S4C76F10-68.4(6) C32N7C28C29-1.9(11)
O7S4C76F1149.9(8) C32C33C34C35-167.4(7)
O7S4C76F12170.6(5) C33N8C36C35-10.5(9)
O8S4N18S3159.2(6) C33C34C35C36-14.9(9)
O8S4C76F10167.8(6) C34C35C36N815.9(9)
O8S4C76F11-73.9(7) C36N8C33C32177.7(7)
O8S4C76F1246.9(7) C36N8C33C340.3(9)
O9S5N19S6-157.0(7) C37N9C40C39-2.7(9)
O9S5C77F13175.7(8) C37N9C40C41178.6(7)
O9S5C77F1454.0(10) C37C38C39C40-8.4(10)
O9S5C77F15-63.9(9) C38C39C40N97.2(10)
O10S5N19S6-20.4(10) C38C39C40C41-174.2(8)
O10S5C77F1351.3(8) C39C40C41N10170.1(7)
O10S5C77F14-70.5(10) C39C40C41C42-11.0(11)
O10S5C77F15171.7(8) C40N9C37C38-3.1(10)
O11S6N19S5-53.2(9) C40C41C42C43-177.0(7)
O11S6C78F16177.6(9) C41N10C45C44-2.2(10)
O11S6C78F1757.8(9) C41N10C45C46177.3(6)
O11S6C78F18-59.9(9) C41C42C43C44-1.6(11)
O12S6N19S586.6(8) C42C43C44C45-0.5(11)
O12S6C78F1652.9(10) C43C44C45N102.5(11)
O12S6C78F17-66.9(8) C43C44C45C46-177.0(7)
O12S6C78F18175.3(7) C44C45C46N11126.8(8)
O13S7N20S8-27.9(8) C44C45C46C47-53.3(10)
O13S7C79F19168.1(7) C45N10C41C40178.9(6)
O13S7C79F20-72.8(7) C45N10C41C42-0.1(10)
O13S7C79F2147.6(8) C45C46C47C48-176.3(7)
O14S7N20S8-164.7(6) C46N11C50C49-1.0(11)
O14S7C79F19-66.7(8) C46N11C50C51178.2(7)
O14S7C79F2052.3(7) C46C47C48C49-2.1(12)
O14S7C79F21172.7(7) C47C48C49C50-0.7(12)
O15S8N20S7-167.4(6) C48C49C50N112.3(12)
O15S8C80F22172.3(6) C48C49C50C51-176.8(8)
O15S8C80F2352.4(6) C49C50C51N12174.5(7)
O15S8C80F24-66.1(7) C49C50C51C52-4.9(13)
O16S8N20S7-31.4(8) C50N11C46C45177.8(7)
O16S8C80F2247.6(7) C50N11C46C47-2.0(11)
O16S8C80F23-72.4(6) C50C51C52C53-176.0(8)
O16S8C80F24169.1(6) C51N12C54C53-2.6(10)
N1C1C2C3-4.3(9) C51C52C53C54-5.6(11)
N1C4C5N26.9(9) C52C53C54N125.2(11)
N1C4C5C6-169.6(7) C54N12C51C50179.2(7)
N2C5C6C7-1.3(10) C54N12C51C52-1.3(10)
N2C9C10N3-118.7(7) C55N13C58C57-0.6(9)
N2C9C10C1160.5(9) C55N13C58C59179.6(8)
N3C10C11C120.4(12) C55C56C57C587.4(11)
N3C14C15N46.6(10) C56C57C58N13-4.6(10)
N3C14C15C16-177.3(7) C56C57C58C59175.3(9)
N4C15C16C17-0.3(10) C57C58C59N14173.8(7)
N5C19C20C214.0(9) C57C58C59C60-10.7(12)
N5C22C23N63.2(9) C58N13C55C565.3(10)
N5C22C23C24-172.5(7) C58C59C60C61-173.9(8)
N6C23C24C251.3(11) C59N14C63C620.1(11)
N6C27C28N7-121.7(7) C59N14C63C64179.9(6)
N6C27C28C2956.7(9) C59C60C61C620.6(14)
N7C28C29C30-0.6(12) C60C61C62C63-2.1(14)
N7C32C33N85.1(10) C61C62C63N141.8(13)
N7C32C33C34-177.8(7) C61C62C63C64-178.0(8)
N8C33C34C359.7(9) C62C63C64N15128.2(8)
N9C37C38C397.4(11) C62C63C64C65-53.6(12)
N9C40C41N10-11.4(9) C63N14C59C58174.0(7)
N9C40C41C42167.6(7) C63N14C59C60-1.8(11)
N10C41C42C431.9(11) C63C64C65C66-175.1(8)
N10C45C46N11-52.7(9) C64N15C68C67-0.4(11)
N10C45C46C47127.1(8) C64N15C68C69178.1(7)
N11C46C47C483.6(12) C64C65C66C67-3.0(14)
N11C50C51N12-4.6(11) C65C66C67C681.5(13)
N11C50C51C52175.9(7) C66C67C68N150.2(12)
N12C51C52C534.6(11) C66C67C68C69-178.1(8)
N13C55C56C57-8.0(12) C67C68C69N16170.9(8)
N13C58C59N14-6.4(10) C67C68C69C70-4.5(13)
N13C58C59C60169.2(8) C68N15C64C63176.9(7)
N14C59C60C611.4(12) C68N15C64C65-1.2(11)
N14C63C64N15-51.6(10) C68C69C70C71-173.1(8)
N14C63C64C65126.6(8) C69N16C72C71-5.8(9)
N15C64C65C663.0(13) C69C70C71C72-13.6(9)
N15C68C69N16-7.5(11) C70C71C72N1612.4(9)
N15C68C69C70177.0(7) C72N16C69C68-179.5(7)
N16C69C70C7111.3(10) C72N16C69C70-3.6(10)
N17S1C73F166.7(7) C73S1N17S2-85.8(6)
N17S1C73F2-172.1(7) C74S2N17S1123.7(6)
N17S1C73F3-54.2(7) C75S3N18S4-91.8(6)
N17S2C74F463.7(7) C76S4N18S3-91.7(6)
N17S2C74F5-176.6(7) C77S5N19S694.5(8)
N17S2C74F6-57.5(7) C78S6N19S5-164.8(7)
N18S3C75F761.4(7) C79S7N20S887.5(7)
N18S3C75F8-178.7(5) C80S8N20S784.1(6)

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for mfr200008_tw.
AtomxyzU(eq)
H1A1032.958246.595384.5340
H1B1311.868686.795823.9740
H2A1461.577664.346021.5845
H2B1818.938104.786452.5645
H3A3316.077905.266447.9844
H3B2955.197495.065982.344
H64700.197675.145938.6132
H76040.197764.215587.2838
H86056.178428.74967.3635
H1145789719.495088.4337
H124486.110358.544447.4740
H134558.2110118.143577.7337
H16A5156.659709.182756.747
H16B4022.979728.472661.547
H17A5024.189144.352109.1561
H17B3893.379166.962011.1161
H18A3896.038407.322394.0443
H18B5025.968382.492487.4743
H19A6707.657609.64167.642
H19B6246.157300.73635.9242
H20A6365.046588.244109.0947
H20B6753.56904.254646.1447
H21A4959.626527.554284.9240
H21B5368.336812.294840.4640
H243542.756914.024749.0938
H252070.67251.944790.1540
H2615778031.174374.2937
H292507.248434.193051.8836
H302090.119244.442695.8139
H311895.279915.373268.7533
H34A1196.9210470.774069.9436
H34B2247.6610568.253988.9836
H35A2773.2910835.654831.8245
H35B1679.4110884.934848.545
H36A2857.4710221.365439.3638
H36B1727.9810166.25318.4538
H37A5346.055940.562749.5745
H37B5825.166325.183216.8345
H38A4844.296580.972209.2970
H38B5446.456957.412649.770
H39A4137.167234.312870.6750
H39B3532.966923.972368.4450
H422365.987157.793027.8542
H431076.77057.393426.746
H44931.986292.443869.3141
H471873.485709.84689.4644
H481899.074891.575060.4244
H492037.694178.124542.842
H52A1594.673493.183753.7748
H52B2728.43531.863944.5448
H53A1771.823095.523020.0764
H53B2894.223188.183182.5564
H54A2715.43800.232568.0346
H54B1585.843744.482446.8946
H55A421.325952.622511.3457
H55B-7.635467.822155.9157
H56A-22.675897.561408.181
H56B256.236401.91760.7181
H57A1699.396375.781654.9751
H57B1374.185918.261237.5951
H603159.565777.611379.3154
H614631.495383.151489.0264
H625175.874835.182212.9559
H654668.443991.142644.8551
H665029.533475.463407.0154
H675024.683857.354229.9342
H70A5457.654495.815077.9145
H70B4377.744301.764971.3645
H71A5056.95088.85611.4546
H71B3948.754982.245385.1646
H72A3902.985710.824931.6136
H72B5036.595740.635052.9936

Refinement model description

Number of restraints - 2, number of constraints - unknown.

Details:

1. Twinned data refinement
Scales: 0.5048(9)
0.4952(9)
2. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C16(H16A,H16B), C17(H17A,H17B),
C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C34(H34A,H34B),
C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
H39B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
C56(H56A,H56B), C57(H57A,H57B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B)
3.b Aromatic/amide H refined with riding coordinates:
C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C24(H24), C25(H25),
C26(H26), C29(H29), C30(H30), C31(H31), C42(H42), C43(H43), C44(H44), C47(H47),
C48(H48), C49(H49), C60(H60), C61(H61), C62(H62), C65(H65), C66(H66), C67(H67)

This report has been created with Olex2, compiled on 2020.07.31 svn.rc2a7746 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.