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 parameter | 0.006(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 (M =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)°, V = 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
Atom | x | y | z | U(eq) |
---|---|---|---|---|
Cu1 | 2645.0(8) | 9010.8(4) | 4968.8(4) | 27.6(2) |
Cu2 | 4649.4(8) | 8251.4(4) | 3727.4(4) | 27.7(2) |
Cu3 | 4126.6(7) | 5603.9(4) | 3656.9(4) | 27.8(2) |
Cu4 | 2118.6(8) | 5008.2(4) | 2862.9(4) | 29.6(2) |
S1 | 9227.5(13) | 7696.9(8) | 4518.9(7) | 33.5(4) |
S2 | 8376.0(14) | 8175.5(8) | 5252.4(7) | 34.4(4) |
S3 | 6558.2(15) | 6427.1(8) | 6272.8(7) | 35.6(4) |
S4 | 6542.5(14) | 7259.9(7) | 6933.1(6) | 28.8(4) |
S5 | 3368.1(15) | 8870.6(8) | 8048.6(8) | 39.5(4) |
S6 | 2179.3(15) | 9338.2(8) | 7195.9(7) | 37.5(4) |
S7 | 2327.7(15) | 6301.8(8) | 5807.3(8) | 37.5(4) |
S8 | 1322.8(15) | 5476.3(7) | 6069.4(6) | 30.3(4) |
F1 | 8947(5) | 6897(2) | 5065(3) | 60.6(16) |
F2 | 9720(6) | 6752(3) | 4471(2) | 69.0(19) |
F3 | 10404(5) | 7128(3) | 5191(2) | 68.4(18) |
F4 | 9630(5) | 8382(3) | 6125(2) | 61.8(16) |
F5 | 8309(5) | 8082(3) | 6233(2) | 60.3(16) |
F6 | 9319(5) | 7583(3) | 6005(2) | 61.3(16) |
F7 | 8294(4) | 6765(2) | 6413.4(19) | 48.1(13) |
F8 | 7978(5) | 6096(3) | 5926(2) | 62.1(16) |
F9 | 7455(5) | 6828(3) | 5621(2) | 63.7(17) |
F10 | 5452(4) | 6602(2) | 7250(2) | 46.2(12) |
F11 | 5781(4) | 7258(3) | 7745.2(19) | 55.0(14) |
F12 | 4770(4) | 7310(3) | 6991(2) | 56.0(15) |
F13 | 2735(7) | 8039(3) | 7540(3) | 93(3) |
F14 | 3872(7) | 7922(3) | 8226(2) | 82(2) |
F15 | 4156(7) | 8227(3) | 7524(3) | 87(3) |
F16 | 3095(6) | 9964(3) | 6705(2) | 75(2) |
F17 | 1773(6) | 9675(4) | 6246(2) | 88(3) |
F18 | 2987(6) | 9199(4) | 6412(3) | 92(3) |
F19 | 3918(5) | 5799(3) | 6005(3) | 67.3(17) |
F20 | 4042(4) | 6596(3) | 6194(3) | 62.6(16) |
F21 | 3518(5) | 6067(3) | 6693(2) | 67.7(18) |
F22 | 66(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) |
O1 | 10001(5) | 7830(3) | 4292(3) | 50.1(17) |
O2 | 8338(4) | 7604(3) | 4172(2) | 40.6(14) |
O3 | 7606(4) | 7830(3) | 5121(2) | 43.2(14) |
O4 | 8167(5) | 8712(3) | 5256(3) | 50.7(15) |
O5 | 5912(5) | 6236(3) | 5810(3) | 59(2) |
O6 | 6835(6) | 6105(2) | 6723(2) | 52.8(18) |
O7 | 7364(4) | 7078(2) | 7296(2) | 34.6(12) |
O8 | 6443(6) | 7795(2) | 6855(2) | 50.8(16) |
O9 | 4277(6) | 8984(3) | 8369(3) | 60(2) |
O10 | 2596(6) | 8834(4) | 8292(3) | 64(2) |
O11 | 1567(5) | 8917(3) | 7027(3) | 56.1(17) |
O12 | 1795(6) | 9775(3) | 7377(3) | 57.4(19) |
O13 | 1928(5) | 6637(2) | 6119(3) | 53.4(17) |
O14 | 2507(6) | 6479(3) | 5320(3) | 63(2) |
O15 | 1191(5) | 4961(2) | 5889(2) | 39.4(13) |
O16 | 1643(5) | 5571(2) | 6619(2) | 45.2(15) |
N1 | 2385(5) | 8501(2) | 5476(2) | 26.5(12) |
N2 | 4000(4) | 8658(2) | 5192(2) | 23.3(12) |
N3 | 4767(4) | 8990(2) | 4113(2) | 23.9(12) |
N4 | 4591(4) | 8693(2) | 3113(2) | 27.7(13) |
N5 | 5268(5) | 7605(2) | 3995(2) | 27.4(13) |
N6 | 3557(4) | 7923(2) | 4018(2) | 26.1(12) |
N7 | 2341(4) | 8996(2) | 4135(2) | 23.7(11) |
N8 | 2323(5) | 9739(2) | 4825(2) | 28.0(13) |
N9 | 4459(5) | 6159(3) | 3206(2) | 30.4(13) |
N10 | 2865(5) | 6026(2) | 3517(2) | 27.2(13) |
N11 | 2112(5) | 5052(2) | 3670(2) | 28.3(13) |
N12 | 2110(5) | 4264(2) | 3029(2) | 29.8(13) |
N13 | 1430(5) | 5494(2) | 2330(2) | 32.2(14) |
N14 | 3209(5) | 5174(2) | 2481(2) | 28.5(13) |
N15 | 4348(4) | 4845(2) | 3477(2) | 26.6(12) |
N16 | 4458(5) | 5313(2) | 4393(2) | 26.2(12) |
N17 | 9222(5) | 8084(3) | 4982(3) | 36.8(15) |
N18 | 6249(5) | 6984(3) | 6384(2) | 33.3(14) |
N19 | 3192(6) | 9202(3) | 7541(4) | 52(2) |
N20 | 1859(6) | 5761(3) | 5696(2) | 35.9(16) |
C1 | 1544(6) | 8380(3) | 5674(3) | 33.2(17) |
C2 | 1860(6) | 7973(3) | 6102(3) | 37.9(18) |
C3 | 2889(6) | 7850(3) | 6096(3) | 36.6(18) |
C4 | 3082(5) | 8226(3) | 5697(2) | 23.4(15) |
C5 | 3977(6) | 8273(3) | 5535(2) | 23.7(14) |
C6 | 4728(5) | 7938(3) | 5692(2) | 26.4(14) |
C7 | 5520(6) | 7990(3) | 5485(3) | 31.6(16) |
C8 | 5531(5) | 8385(3) | 5121(3) | 29.0(15) |
C9 | 4761(5) | 8707(3) | 4992(2) | 24.5(14) |
C10 | 4714(5) | 9127(3) | 4601(3) | 25.0(14) |
C11 | 4609(6) | 9634(3) | 4738(3) | 30.4(15) |
C12 | 4551(6) | 10011(3) | 4361(3) | 33.2(16) |
C13 | 4591(6) | 9869(3) | 3846(3) | 30.5(16) |
C14 | 4678(5) | 9358(3) | 3738(3) | 25.5(13) |
C15 | 4635(5) | 9170(3) | 3200(2) | 27.0(15) |
C16 | 4579(7) | 9501(3) | 2721(3) | 39.3(19) |
C17 | 4489(8) | 9115(4) | 2281(3) | 51(2) |
C18 | 4492(6) | 8591(3) | 2543(3) | 35.8(18) |
C19 | 6191(6) | 7375(3) | 4001(3) | 35.2(17) |
C20 | 6243(7) | 6884(3) | 4320(3) | 39.0(19) |
C21 | 5299(6) | 6833(3) | 4453(3) | 33.5(17) |
C22 | 4794(6) | 7311(3) | 4234(2) | 26.3(14) |
C23 | 3855(5) | 7477(3) | 4270(3) | 25.2(14) |
C24 | 3320(6) | 7221(3) | 4570(3) | 31.8(16) |
C25 | 2457(6) | 7426(3) | 4600(3) | 33.7(16) |
C26 | 2161(6) | 7883(3) | 4352(3) | 31.0(16) |
C27 | 2744(5) | 8121(3) | 4067(2) | 23.3(13) |
C28 | 2477(5) | 8625(3) | 3808(3) | 25.3(14) |
C29 | 2400(5) | 8706(3) | 3272(3) | 29.6(15) |
C30 | 2167(6) | 9185(3) | 3064(3) | 32.3(16) |
C31 | 2045(5) | 9580(3) | 3400(2) | 27.7(15) |
C32 | 2149(5) | 9470(3) | 3936(3) | 25.9(14) |
C33 | 2109(5) | 9864(3) | 4334(2) | 24.1(14) |
C34 | 1878(6) | 10420(3) | 4227(3) | 29.8(15) |
C35 | 2169(7) | 10649(3) | 4784(3) | 37.2(18) |
C36 | 2275(6) | 10191(3) | 5155(3) | 32.1(16) |
C37 | 5237(7) | 6246(3) | 2950(3) | 37.8(18) |
C38 | 4950(8) | 6692(5) | 2582(4) | 58(3) |
C39 | 4039(7) | 6897(3) | 2696(3) | 42(2) |
C40 | 3814(6) | 6493(3) | 3064(3) | 29.4(16) |
C41 | 2957(5) | 6469(3) | 3263(2) | 26.5(14) |
C42 | 2299(6) | 6855(3) | 3216(3) | 35.1(17) |
C43 | 1530(6) | 6794(3) | 3447(3) | 38.7(18) |
C44 | 1444(6) | 6343(3) | 3706(3) | 34.4(17) |
C45 | 2118(5) | 5963(3) | 3724(2) | 27.2(14) |
C46 | 2056(5) | 5457(3) | 3971(2) | 30.0(16) |
C47 | 1947(6) | 5415(4) | 4491(3) | 36.3(18) |
C48 | 1950(6) | 4933(4) | 4705(3) | 37.0(18) |
C49 | 2028(6) | 4511(3) | 4399(3) | 34.8(17) |
C50 | 2091(5) | 4578(3) | 3877(3) | 29.1(15) |
C51 | 2127(5) | 4160(3) | 3513(3) | 28.2(15) |
C52 | 2175(7) | 3607(3) | 3652(3) | 40.3(19) |
C53 | 2271(9) | 3355(4) | 3136(4) | 53(3) |
C54 | 2165(7) | 3790(3) | 2730(3) | 38.4(18) |
C55 | 493(8) | 5731(4) | 2216(3) | 47(2) |
C56 | 445(9) | 6047(5) | 1709(5) | 67(3) |
C57 | 1397(8) | 6036(3) | 1602(3) | 42(2) |
C58 | 1906(7) | 5660(3) | 2004(3) | 34.4(18) |
C59 | 2864(6) | 5477(3) | 2049(3) | 34.5(17) |
C60 | 3393(7) | 5562(4) | 1674(3) | 45(2) |
C61 | 4260(8) | 5327(5) | 1739(3) | 53(3) |
C62 | 4590(8) | 5008(4) | 2169(3) | 49(2) |
C63 | 4037(6) | 4951(3) | 2533(3) | 33.3(17) |
C64 | 4364(6) | 4627(3) | 3016(3) | 32.0(16) |
C65 | 4638(6) | 4128(4) | 2979(3) | 43(2) |
C66 | 4869(7) | 3824(4) | 3428(4) | 45(2) |
C67 | 4857(6) | 4049(3) | 3912(3) | 35.0(17) |
C68 | 4597(5) | 4557(3) | 3924(3) | 29.5(15) |
C69 | 4587(6) | 4835(3) | 4412(3) | 28.6(15) |
C70 | 4789(7) | 4600(3) | 4958(3) | 37.1(18) |
C71 | 4554(7) | 5044(3) | 5285(3) | 38.7(19) |
C72 | 4484(6) | 5515(3) | 4931(2) | 30.4(16) |
C73 | 9584(7) | 7080(4) | 4831(3) | 43(2) |
C74 | 8953(7) | 8048(4) | 5946(3) | 44(2) |
C75 | 7641(7) | 6542(4) | 6047(3) | 41(2) |
C76 | 5577(7) | 7099(3) | 7242(3) | 36.4(18) |
C77 | 3533(9) | 8227(4) | 7821(4) | 52(2) |
C78 | 2543(8) | 9556(4) | 6614(4) | 55(3) |
C79 | 3519(7) | 6180(3) | 6201(3) | 39.2(18) |
C80 | 122(7) | 5731(3) | 5895(3) | 38.9(18) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
Cu1 | 33.1(6) | 24.3(5) | 25.0(4) | 4.6(4) | 6.3(4) | 1.8(5) |
Cu2 | 29.2(5) | 23.3(5) | 31.0(5) | 7.2(4) | 7.9(4) | 0.0(4) |
Cu3 | 31.4(6) | 27.6(5) | 25.3(4) | 2.9(4) | 8.5(4) | 1.9(5) |
Cu4 | 34.6(6) | 29.2(6) | 26.2(4) | 5.9(4) | 9.4(4) | 1.4(5) |
S1 | 24.3(9) | 42.9(10) | 33.7(8) | 5.4(7) | 7.7(7) | 2.2(8) |
S2 | 30.1(10) | 36.5(10) | 36.9(8) | 3.7(7) | 8.8(7) | 4.0(8) |
S3 | 42.6(11) | 32.3(10) | 33.7(8) | -6.6(7) | 12.9(8) | -8.8(9) |
S4 | 35.3(10) | 23.7(8) | 26.6(7) | 3.5(6) | 5.7(7) | -2.1(8) |
S5 | 37.6(11) | 38.9(11) | 41.6(9) | -11.2(8) | 8.2(8) | 2.4(9) |
S6 | 38.0(11) | 40.0(11) | 35.7(9) | -7.3(8) | 10.7(7) | 3.2(9) |
S7 | 39.8(11) | 29.3(9) | 39.2(9) | 7.8(7) | 0.5(8) | -7.2(8) |
S8 | 43.4(11) | 25.1(8) | 23.1(7) | 1.9(6) | 9.0(7) | -3.5(8) |
F1 | 69(4) | 46(3) | 78(4) | 20(3) | 39(3) | 10(3) |
F2 | 96(6) | 54(4) | 60(3) | -3(3) | 26(3) | 28(4) |
F3 | 49(4) | 88(5) | 60(3) | 14(3) | -4(3) | 26(3) |
F4 | 52(4) | 83(5) | 48(3) | -14(3) | 6(2) | -12(3) |
F5 | 58(4) | 90(5) | 41(2) | 4(3) | 26(2) | 5(3) |
F6 | 66(4) | 63(4) | 53(3) | 20(3) | 10(3) | 18(3) |
F7 | 41(3) | 65(3) | 38(2) | -7(2) | 9(2) | -9(3) |
F8 | 59(4) | 69(4) | 62(3) | -23(3) | 22(3) | 10(3) |
F9 | 63(4) | 93(5) | 38(3) | 20(3) | 18(3) | -2(4) |
F10 | 50(3) | 41(3) | 53(3) | 1(2) | 24(2) | -15(2) |
F11 | 57(3) | 77(4) | 35(2) | -18(2) | 18(2) | -12(3) |
F12 | 38(3) | 70(4) | 57(3) | -6(3) | 5(2) | 17(3) |
F13 | 123(7) | 49(4) | 85(5) | -14(3) | -20(5) | -20(5) |
F14 | 132(7) | 48(4) | 59(3) | 16(3) | 5(4) | 9(4) |
F15 | 128(8) | 72(5) | 81(4) | -5(4) | 64(5) | 35(5) |
F16 | 100(6) | 70(4) | 51(3) | 2(3) | 8(3) | -42(4) |
F17 | 88(5) | 127(7) | 40(3) | 13(3) | -4(3) | -36(5) |
F18 | 86(5) | 121(7) | 89(5) | -62(5) | 60(4) | -35(5) |
F19 | 56(4) | 61(4) | 90(4) | -11(3) | 28(3) | 12(3) |
F20 | 45(3) | 61(4) | 76(4) | -5(3) | 3(3) | -18(3) |
F21 | 51(4) | 111(6) | 36(2) | 8(3) | 0(2) | 5(4) |
F22 | 55(3) | 42(3) | 69(3) | -14(2) | 27(3) | 7(3) |
F23 | 50(3) | 53(3) | 73(3) | -8(3) | 29(3) | -13(3) |
F24 | 61(4) | 84(4) | 34(2) | -3(2) | 1(2) | 20(3) |
O1 | 37(4) | 63(5) | 58(4) | 6(3) | 26(3) | -3(3) |
O2 | 26(3) | 56(4) | 38(3) | -2(2) | 5(2) | 7(3) |
O3 | 29(3) | 53(4) | 50(3) | -6(3) | 13(2) | -4(3) |
O4 | 57(4) | 39(3) | 59(3) | 8(3) | 18(3) | 10(3) |
O5 | 46(4) | 77(5) | 55(4) | -33(4) | 14(3) | -24(4) |
O6 | 92(6) | 25(3) | 49(3) | 6(2) | 33(3) | 4(3) |
O7 | 32(3) | 43(3) | 27(2) | 4(2) | 3(2) | -1(3) |
O8 | 79(5) | 26(3) | 50(3) | 7(2) | 18(3) | 0(3) |
O9 | 44(4) | 44(4) | 78(4) | -12(3) | -13(4) | 8(3) |
O10 | 46(4) | 111(7) | 39(3) | -1(4) | 20(3) | 14(4) |
O11 | 47(4) | 59(4) | 65(4) | -10(3) | 20(3) | -20(4) |
O12 | 59(4) | 62(5) | 46(3) | -19(3) | 1(3) | 25(4) |
O13 | 43(4) | 25(3) | 90(5) | -6(3) | 11(4) | 2(3) |
O14 | 68(5) | 70(5) | 45(3) | 28(3) | -1(3) | -31(4) |
O15 | 56(4) | 22(3) | 44(3) | 0(2) | 19(3) | -4(3) |
O16 | 70(4) | 42(3) | 23(2) | 4(2) | 8(2) | -6(3) |
N1 | 30(3) | 23(3) | 27(3) | -3(2) | 7(2) | -2(3) |
N2 | 27(3) | 24(3) | 19(2) | 2(2) | 6(2) | -2(2) |
N3 | 20(3) | 24(3) | 26(3) | 5(2) | 4(2) | -1(2) |
N4 | 25(3) | 31(3) | 28(3) | 2(2) | 7(2) | -4(3) |
N5 | 30(3) | 28(3) | 23(2) | 1(2) | 4(2) | -3(3) |
N6 | 29(3) | 22(3) | 26(2) | 2(2) | 4(2) | -3(3) |
N7 | 25(3) | 21(3) | 25(3) | 2(2) | 6(2) | -1(2) |
N8 | 29(3) | 28(3) | 27(3) | 0(2) | 7(2) | -2(3) |
N9 | 33(3) | 34(3) | 24(3) | -3(2) | 7(2) | -6(3) |
N10 | 32(3) | 27(3) | 22(2) | 1(2) | 6(2) | 1(3) |
N11 | 29(3) | 29(3) | 27(3) | 4(2) | 7(2) | 0(3) |
N12 | 30(3) | 28(3) | 30(3) | 2(2) | 4(2) | 0(3) |
N13 | 43(4) | 26(3) | 28(3) | 3(2) | 8(3) | 0(3) |
N14 | 31(3) | 31(3) | 23(3) | -1(2) | 6(2) | -7(3) |
N15 | 21(3) | 31(3) | 28(3) | -4(2) | 7(2) | 0(2) |
N16 | 28(3) | 31(3) | 21(2) | -2(2) | 9(2) | 0(3) |
N17 | 31(4) | 44(4) | 36(3) | -3(3) | 10(3) | -7(3) |
N18 | 38(4) | 33(4) | 26(3) | 4(2) | 3(2) | 1(3) |
N19 | 33(4) | 44(4) | 77(5) | 17(4) | 9(4) | -3(4) |
N20 | 51(4) | 32(4) | 26(3) | -1(2) | 13(3) | -13(3) |
C1 | 28(4) | 36(4) | 38(4) | -1(3) | 13(3) | -5(3) |
C2 | 41(5) | 37(4) | 40(4) | 7(3) | 19(3) | 0(4) |
C3 | 37(5) | 38(4) | 38(4) | 15(3) | 16(3) | 0(4) |
C4 | 29(4) | 22(3) | 18(3) | 2(2) | 3(3) | -2(3) |
C5 | 31(4) | 19(3) | 20(3) | 1(2) | 5(3) | 2(3) |
C6 | 30(4) | 27(4) | 20(3) | 4(2) | 2(2) | 3(3) |
C7 | 29(4) | 34(4) | 29(3) | 5(3) | 2(3) | 5(3) |
C8 | 27(4) | 35(4) | 25(3) | 3(3) | 7(3) | 2(3) |
C9 | 28(4) | 23(3) | 22(3) | 0(2) | 3(2) | -5(3) |
C10 | 22(4) | 26(4) | 24(3) | 7(3) | 1(2) | -2(3) |
C11 | 32(4) | 30(4) | 30(3) | 2(3) | 10(3) | -7(3) |
C12 | 35(4) | 20(4) | 43(4) | -1(3) | 5(3) | -6(3) |
C13 | 39(4) | 25(3) | 28(3) | 8(3) | 6(3) | -4(3) |
C14 | 23(3) | 28(3) | 24(3) | 4(3) | 2(2) | -3(3) |
C15 | 26(4) | 35(4) | 20(3) | 5(3) | 4(2) | 1(3) |
C16 | 44(5) | 43(5) | 30(3) | 20(3) | 6(3) | -6(4) |
C17 | 68(7) | 56(6) | 28(4) | 12(4) | 10(4) | 9(5) |
C18 | 40(5) | 45(5) | 23(3) | 7(3) | 9(3) | -5(4) |
C19 | 26(4) | 36(4) | 44(4) | 10(3) | 8(3) | 7(3) |
C20 | 44(5) | 33(4) | 38(4) | 7(3) | 6(3) | 11(4) |
C21 | 45(5) | 20(3) | 34(3) | 6(3) | 5(3) | 0(3) |
C22 | 32(4) | 25(3) | 21(3) | -1(3) | 5(3) | 2(3) |
C23 | 26(4) | 24(3) | 25(3) | 0(3) | 4(3) | -7(3) |
C24 | 37(4) | 28(4) | 31(3) | 6(3) | 10(3) | -6(3) |
C25 | 40(4) | 32(4) | 32(3) | 2(3) | 13(3) | -11(4) |
C26 | 30(4) | 30(4) | 35(3) | 1(3) | 10(3) | -3(3) |
C27 | 24(3) | 23(3) | 24(3) | -4(2) | 8(2) | -3(3) |
C28 | 20(3) | 27(3) | 29(3) | -2(3) | 6(3) | -1(3) |
C29 | 25(4) | 39(4) | 25(3) | -3(3) | 5(3) | 0(3) |
C30 | 27(4) | 43(4) | 26(3) | 3(3) | 4(3) | 5(3) |
C31 | 29(4) | 33(4) | 20(3) | 7(3) | 4(3) | 0(3) |
C32 | 28(4) | 26(4) | 25(3) | 0(3) | 8(3) | 0(3) |
C33 | 25(4) | 25(3) | 23(3) | 1(3) | 6(2) | -1(3) |
C34 | 35(4) | 21(3) | 32(3) | 6(3) | 6(3) | 4(3) |
C35 | 49(5) | 25(4) | 39(4) | 0(3) | 13(3) | -1(4) |
C36 | 41(4) | 28(4) | 28(3) | -2(3) | 10(3) | 2(3) |
C37 | 41(5) | 40(5) | 38(4) | 2(3) | 20(3) | -5(4) |
C38 | 50(6) | 66(7) | 63(6) | 26(5) | 24(5) | 2(5) |
C39 | 62(6) | 35(4) | 30(3) | 12(3) | 15(4) | -3(4) |
C40 | 40(4) | 26(4) | 23(3) | 0(3) | 8(3) | -3(3) |
C41 | 32(4) | 26(4) | 22(3) | -2(2) | 6(3) | 1(3) |
C42 | 41(5) | 28(4) | 34(3) | 2(3) | 4(3) | 5(4) |
C43 | 35(4) | 32(4) | 47(4) | -3(3) | 6(3) | 9(4) |
C44 | 30(4) | 39(4) | 35(3) | -5(3) | 9(3) | 5(3) |
C45 | 27(4) | 33(4) | 23(3) | -2(3) | 7(3) | -5(3) |
C46 | 31(4) | 39(4) | 21(3) | -3(3) | 6(3) | -1(3) |
C47 | 31(4) | 54(5) | 28(3) | 2(3) | 15(3) | -7(4) |
C48 | 30(4) | 55(5) | 27(3) | 3(3) | 11(3) | -2(4) |
C49 | 28(4) | 42(4) | 35(3) | 14(3) | 8(3) | -3(3) |
C50 | 24(4) | 28(4) | 36(3) | 6(3) | 7(3) | 0(3) |
C51 | 22(4) | 31(4) | 33(3) | 7(3) | 8(3) | 0(3) |
C52 | 43(5) | 30(4) | 50(4) | 11(3) | 15(4) | 1(4) |
C53 | 75(7) | 32(5) | 49(5) | 1(4) | 7(5) | 8(5) |
C54 | 45(5) | 29(4) | 42(4) | -1(3) | 11(3) | 3(4) |
C55 | 51(6) | 51(6) | 41(4) | 11(4) | 11(4) | 15(5) |
C56 | 62(7) | 55(6) | 78(7) | 43(6) | 4(6) | -2(6) |
C57 | 71(6) | 24(4) | 29(3) | 2(3) | 6(4) | -4(4) |
C58 | 49(5) | 29(4) | 24(3) | -1(3) | 5(3) | -9(4) |
C59 | 47(5) | 31(4) | 25(3) | -6(3) | 7(3) | -12(4) |
C60 | 59(6) | 53(5) | 28(3) | -3(3) | 20(4) | -25(5) |
C61 | 56(6) | 74(7) | 37(4) | -11(4) | 26(4) | -19(5) |
C62 | 45(5) | 72(7) | 35(4) | -11(4) | 18(4) | -11(5) |
C63 | 33(4) | 40(4) | 28(3) | -10(3) | 10(3) | -4(4) |
C64 | 22(4) | 37(4) | 37(4) | -8(3) | 8(3) | -4(3) |
C65 | 35(4) | 52(5) | 40(4) | -23(4) | 6(3) | 3(4) |
C66 | 33(5) | 37(5) | 61(5) | -19(4) | 3(4) | 6(4) |
C67 | 28(4) | 30(4) | 45(4) | -1(3) | 4(3) | 1(3) |
C68 | 25(4) | 31(4) | 31(3) | -3(3) | 6(3) | -3(3) |
C69 | 29(4) | 28(4) | 28(3) | 1(3) | 5(3) | 0(3) |
C70 | 43(5) | 36(4) | 31(3) | 10(3) | 7(3) | 0(4) |
C71 | 44(5) | 46(5) | 27(3) | 9(3) | 9(3) | 4(4) |
C72 | 38(4) | 34(4) | 19(3) | -2(3) | 5(3) | -2(3) |
C73 | 35(5) | 53(5) | 42(4) | 3(4) | 11(3) | 13(4) |
C74 | 35(5) | 54(5) | 45(4) | -4(4) | 16(3) | 0(4) |
C75 | 44(5) | 50(5) | 30(3) | -1(3) | 10(3) | 3(4) |
C76 | 38(5) | 41(5) | 28(3) | -2(3) | 2(3) | 1(4) |
C77 | 72(7) | 40(5) | 43(4) | 2(4) | 11(4) | -7(5) |
C78 | 58(6) | 60(6) | 44(4) | -17(4) | 6(4) | -25(5) |
C79 | 41(5) | 36(4) | 40(4) | -4(3) | 10(3) | 4(4) |
C80 | 46(5) | 36(4) | 35(4) | -5(3) | 10(3) | -2(4) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
Cu1 | N1 | 1.976(6) | N8 | C33 | 1.286(9) | |
Cu1 | N2 | 2.136(6) | N8 | C36 | 1.475(10) | |
Cu1 | N7 | 2.109(5) | N9 | C37 | 1.462(10) | |
Cu1 | N8 | 1.982(7) | N9 | C40 | 1.275(11) | |
Cu2 | N3 | 2.169(6) | N10 | C41 | 1.360(10) | |
Cu2 | N4 | 1.959(6) | N10 | C45 | 1.333(10) | |
Cu2 | N5 | 1.971(6) | N11 | C46 | 1.334(10) | |
Cu2 | N6 | 2.101(6) | N11 | C50 | 1.358(10) | |
Cu3 | N9 | 1.999(7) | N12 | C51 | 1.284(10) | |
Cu3 | N10 | 2.104(7) | N12 | C54 | 1.479(10) | |
Cu3 | N15 | 2.087(7) | N13 | C55 | 1.465(13) | |
Cu3 | N16 | 2.012(5) | N13 | C58 | 1.290(11) | |
Cu4 | N11 | 2.106(6) | N14 | C59 | 1.373(10) | |
Cu4 | N12 | 2.000(7) | N14 | C63 | 1.319(11) | |
Cu4 | N13 | 1.976(6) | N15 | C64 | 1.334(10) | |
Cu4 | N14 | 2.108(6) | N15 | C68 | 1.364(10) | |
S1 | O1 | 1.434(7) | N16 | C69 | 1.268(10) | |
S1 | O2 | 1.416(6) | N16 | C72 | 1.490(8) | |
S1 | N17 | 1.577(7) | C1 | C2 | 1.535(11) | |
S1 | C73 | 1.830(10) | C2 | C3 | 1.537(13) | |
S2 | O3 | 1.421(7) | C3 | C4 | 1.504(10) | |
S2 | O4 | 1.440(7) | C4 | C5 | 1.467(11) | |
S2 | N17 | 1.576(7) | C5 | C6 | 1.389(11) | |
S2 | C74 | 1.835(9) | C6 | C7 | 1.389(11) | |
S3 | O5 | 1.433(7) | C7 | C8 | 1.406(11) | |
S3 | O6 | 1.425(7) | C8 | C9 | 1.383(11) | |
S3 | N18 | 1.576(7) | C9 | C10 | 1.491(9) | |
S3 | C75 | 1.833(10) | C10 | C11 | 1.397(11) | |
S4 | O7 | 1.422(6) | C11 | C12 | 1.383(11) | |
S4 | O8 | 1.422(6) | C12 | C13 | 1.405(11) | |
S4 | N18 | 1.570(6) | C13 | C14 | 1.380(11) | |
S4 | C76 | 1.827(10) | C14 | C15 | 1.473(9) | |
S5 | O9 | 1.422(8) | C15 | C16 | 1.504(9) | |
S5 | O10 | 1.418(8) | C16 | C17 | 1.512(14) | |
S5 | N19 | 1.553(9) | C17 | C18 | 1.533(12) | |
S5 | C77 | 1.825(11) | C19 | C20 | 1.527(11) | |
S6 | O11 | 1.425(7) | C20 | C21 | 1.502(13) | |
S6 | O12 | 1.406(7) | C21 | C22 | 1.497(10) | |
S6 | N19 | 1.578(8) | C22 | C23 | 1.461(11) | |
S6 | C78 | 1.810(11) | C23 | C24 | 1.396(10) | |
S7 | O13 | 1.412(8) | C24 | C25 | 1.386(12) | |
S7 | O14 | 1.431(7) | C25 | C26 | 1.383(12) | |
S7 | N20 | 1.572(7) | C26 | C27 | 1.399(10) | |
S7 | C79 | 1.826(9) | C27 | C28 | 1.494(10) | |
S8 | O15 | 1.430(6) | C28 | C29 | 1.388(10) | |
S8 | O16 | 1.419(5) | C29 | C30 | 1.380(12) | |
S8 | N20 | 1.573(7) | C30 | C31 | 1.397(11) | |
S8 | C80 | 1.829(10) | C31 | C32 | 1.396(9) | |
F1 | C73 | 1.316(11) | C32 | C33 | 1.474(9) | |
F2 | C73 | 1.322(11) | C33 | C34 | 1.508(10) | |
F3 | C73 | 1.341(11) | C34 | C35 | 1.534(11) | |
F4 | C74 | 1.320(12) | C35 | C36 | 1.527(11) | |
F5 | C74 | 1.332(10) | C37 | C38 | 1.507(13) | |
F6 | C74 | 1.326(12) | C38 | C39 | 1.525(15) | |
F7 | C75 | 1.315(11) | C39 | C40 | 1.515(10) | |
F8 | C75 | 1.336(12) | C40 | C41 | 1.462(11) | |
F9 | C75 | 1.313(11) | C41 | C42 | 1.380(11) | |
F10 | C76 | 1.317(11) | C42 | C43 | 1.400(13) | |
F11 | C76 | 1.339(9) | C43 | C44 | 1.382(12) | |
F12 | C76 | 1.328(11) | C44 | C45 | 1.393(11) | |
F13 | C77 | 1.316(14) | C45 | C46 | 1.488(11) | |
F14 | C77 | 1.323(12) | C46 | C47 | 1.401(9) | |
F15 | C77 | 1.322(14) | C47 | C48 | 1.383(13) | |
F16 | C78 | 1.327(12) | C48 | C49 | 1.385(13) | |
F17 | C78 | 1.330(14) | C49 | C50 | 1.392(11) | |
F18 | C78 | 1.316(15) | C50 | C51 | 1.460(11) | |
F19 | C79 | 1.318(11) | C51 | C52 | 1.493(11) | |
F20 | C79 | 1.333(11) | C52 | C53 | 1.532(13) | |
F21 | C79 | 1.316(10) | C53 | C54 | 1.539(12) | |
F22 | C80 | 1.330(10) | C55 | C56 | 1.546(12) | |
F23 | C80 | 1.332(11) | C56 | C57 | 1.478(18) | |
F24 | C80 | 1.332(10) | C57 | C58 | 1.502(11) | |
N1 | C1 | 1.471(10) | C58 | C59 | 1.456(13) | |
N1 | C4 | 1.271(10) | C59 | C60 | 1.395(12) | |
N2 | C5 | 1.353(9) | C60 | C61 | 1.382(16) | |
N2 | C9 | 1.337(10) | C61 | C62 | 1.390(16) | |
N3 | C10 | 1.338(9) | C62 | C63 | 1.388(12) | |
N3 | C14 | 1.358(9) | C63 | C64 | 1.501(12) | |
N4 | C15 | 1.270(10) | C64 | C65 | 1.381(13) | |
N4 | C18 | 1.481(9) | C65 | C66 | 1.390(15) | |
N5 | C19 | 1.471(11) | C66 | C67 | 1.394(13) | |
N5 | C22 | 1.289(10) | C67 | C68 | 1.387(11) | |
N6 | C23 | 1.362(9) | C68 | C69 | 1.467(10) | |
N6 | C27 | 1.327(10) | C69 | C70 | 1.514(9) | |
N7 | C28 | 1.340(9) | C70 | C71 | 1.528(12) | |
N7 | C32 | 1.352(9) | C71 | C72 | 1.533(11) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
N1 | Cu1 | N2 | 80.5(2) | N3 | C14 | C15 | 114.8(6) | |
N1 | Cu1 | N7 | 130.3(2) | C13 | C14 | C15 | 122.3(6) | |
N1 | Cu1 | N8 | 134.8(3) | N4 | C15 | C14 | 119.2(6) | |
N7 | Cu1 | N2 | 103.3(2) | N4 | C15 | C16 | 115.6(6) | |
N8 | Cu1 | N2 | 129.2(3) | C14 | C15 | C16 | 125.1(7) | |
N8 | Cu1 | N7 | 80.8(2) | C15 | C16 | C17 | 102.6(7) | |
N4 | Cu2 | N3 | 80.4(2) | C16 | C17 | C18 | 105.9(6) | |
N4 | Cu2 | N5 | 136.6(3) | N4 | C18 | C17 | 105.9(7) | |
N4 | Cu2 | N6 | 130.1(3) | N5 | C19 | C20 | 106.2(7) | |
N5 | Cu2 | N3 | 128.7(2) | C21 | C20 | C19 | 105.6(7) | |
N5 | Cu2 | N6 | 80.9(3) | C22 | C21 | C20 | 103.5(6) | |
N6 | Cu2 | N3 | 100.6(2) | N5 | C22 | C21 | 114.4(7) | |
N9 | Cu3 | N10 | 80.6(3) | N5 | C22 | C23 | 118.0(7) | |
N9 | Cu3 | N15 | 119.5(3) | C23 | C22 | C21 | 127.6(7) | |
N9 | Cu3 | N16 | 142.9(3) | N6 | C23 | C22 | 115.0(6) | |
N15 | Cu3 | N10 | 129.6(2) | N6 | C23 | C24 | 121.7(7) | |
N16 | Cu3 | N10 | 111.7(2) | C24 | C23 | C22 | 123.2(7) | |
N16 | Cu3 | N15 | 80.6(2) | C25 | C24 | C23 | 118.6(7) | |
N11 | Cu4 | N14 | 129.7(2) | C26 | C25 | C24 | 119.9(7) | |
N12 | Cu4 | N11 | 80.6(2) | C25 | C26 | C27 | 118.2(8) | |
N12 | Cu4 | N14 | 110.3(3) | N6 | C27 | C26 | 122.9(7) | |
N13 | Cu4 | N11 | 123.0(3) | N6 | C27 | C28 | 116.6(6) | |
N13 | Cu4 | N12 | 138.9(3) | C26 | C27 | C28 | 120.5(7) | |
N13 | Cu4 | N14 | 81.5(3) | N7 | C28 | C27 | 114.7(6) | |
O1 | S1 | N17 | 107.7(4) | N7 | C28 | C29 | 122.6(7) | |
O1 | S1 | C73 | 103.2(4) | C29 | C28 | C27 | 122.7(6) | |
O2 | S1 | O1 | 118.1(4) | C30 | C29 | C28 | 119.3(7) | |
O2 | S1 | N17 | 115.5(4) | C29 | C30 | C31 | 119.1(6) | |
O2 | S1 | C73 | 104.7(4) | C32 | C31 | C30 | 118.2(7) | |
N17 | S1 | C73 | 106.4(4) | N7 | C32 | C31 | 122.6(6) | |
O3 | S2 | O4 | 118.0(4) | N7 | C32 | C33 | 114.5(6) | |
O3 | S2 | N17 | 116.9(4) | C31 | C32 | C33 | 122.8(6) | |
O3 | S2 | C74 | 105.9(4) | N8 | C33 | C32 | 118.6(6) | |
O4 | S2 | N17 | 109.9(4) | N8 | C33 | C34 | 115.0(6) | |
O4 | S2 | C74 | 102.7(4) | C32 | C33 | C34 | 126.4(6) | |
N17 | S2 | C74 | 100.7(4) | C33 | C34 | C35 | 101.7(6) | |
O5 | S3 | N18 | 108.5(4) | C36 | C35 | C34 | 104.8(6) | |
O5 | S3 | C75 | 103.6(4) | N8 | C36 | C35 | 106.0(6) | |
O6 | S3 | O5 | 119.1(5) | N9 | C37 | C38 | 106.4(8) | |
O6 | S3 | N18 | 116.0(3) | C37 | C38 | C39 | 106.0(7) | |
O6 | S3 | C75 | 105.2(5) | C40 | C39 | C38 | 101.7(7) | |
N18 | S3 | C75 | 102.2(4) | N9 | C40 | C39 | 114.3(7) | |
O7 | S4 | O8 | 117.9(4) | N9 | C40 | C41 | 120.1(6) | |
O7 | S4 | N18 | 117.2(4) | C41 | C40 | C39 | 125.7(7) | |
O7 | S4 | C76 | 104.2(4) | N10 | C41 | C40 | 113.4(6) | |
O8 | S4 | N18 | 109.2(4) | N10 | C41 | C42 | 121.7(7) | |
O8 | S4 | C76 | 103.2(4) | C42 | C41 | C40 | 124.8(7) | |
N18 | S4 | C76 | 102.7(4) | C41 | C42 | C43 | 119.1(7) | |
O9 | S5 | N19 | 109.2(5) | C44 | C43 | C42 | 118.8(8) | |
O9 | S5 | C77 | 102.0(5) | C43 | C44 | C45 | 118.9(8) | |
O10 | S5 | O9 | 118.7(5) | N10 | C45 | C44 | 122.4(7) | |
O10 | S5 | N19 | 115.3(5) | N10 | C45 | C46 | 115.1(7) | |
O10 | S5 | C77 | 105.1(6) | C44 | C45 | C46 | 122.6(7) | |
N19 | S5 | C77 | 104.5(5) | N11 | C46 | C45 | 116.0(6) | |
O11 | S6 | N19 | 115.8(5) | N11 | C46 | C47 | 122.7(8) | |
O11 | S6 | C78 | 105.8(4) | C47 | C46 | C45 | 121.3(7) | |
O12 | S6 | O11 | 117.8(5) | C48 | C47 | C46 | 118.1(8) | |
O12 | S6 | N19 | 112.8(5) | C47 | C48 | C49 | 119.4(7) | |
O12 | S6 | C78 | 103.9(5) | C48 | C49 | C50 | 119.6(7) | |
N19 | S6 | C78 | 97.4(5) | N11 | C50 | C49 | 121.0(7) | |
O13 | S7 | O14 | 119.5(5) | N11 | C50 | C51 | 115.1(6) | |
O13 | S7 | N20 | 116.7(4) | C49 | C50 | C51 | 123.9(7) | |
O13 | S7 | C79 | 104.7(4) | N12 | C51 | C50 | 118.7(7) | |
O14 | S7 | N20 | 106.9(4) | N12 | C51 | C52 | 115.8(7) | |
O14 | S7 | C79 | 101.9(4) | C50 | C51 | C52 | 125.5(7) | |
N20 | S7 | C79 | 105.1(4) | C51 | C52 | C53 | 102.5(7) | |
O15 | S8 | N20 | 107.2(4) | C52 | C53 | C54 | 105.4(7) | |
O15 | S8 | C80 | 102.5(4) | N12 | C54 | C53 | 105.9(7) | |
O16 | S8 | O15 | 118.9(4) | N13 | C55 | C56 | 104.7(8) | |
O16 | S8 | N20 | 116.5(4) | C57 | C56 | C55 | 107.0(9) | |
O16 | S8 | C80 | 104.8(4) | C56 | C57 | C58 | 102.3(7) | |
N20 | S8 | C80 | 105.0(4) | N13 | C58 | C57 | 115.2(8) | |
C1 | N1 | Cu1 | 133.3(5) | N13 | C58 | C59 | 119.3(7) | |
C4 | N1 | Cu1 | 115.4(5) | C59 | C58 | C57 | 125.5(8) | |
C4 | N1 | C1 | 111.2(6) | N14 | C59 | C58 | 114.7(7) | |
C5 | N2 | Cu1 | 109.8(5) | N14 | C59 | C60 | 120.6(9) | |
C9 | N2 | Cu1 | 130.6(4) | C60 | C59 | C58 | 124.6(8) | |
C9 | N2 | C5 | 118.7(6) | C61 | C60 | C59 | 118.9(9) | |
C10 | N3 | Cu2 | 131.5(5) | C60 | C61 | C62 | 120.1(8) | |
C10 | N3 | C14 | 118.2(6) | C63 | C62 | C61 | 117.9(10) | |
C14 | N3 | Cu2 | 108.7(4) | N14 | C63 | C62 | 123.1(8) | |
C15 | N4 | Cu2 | 116.6(5) | N14 | C63 | C64 | 116.1(7) | |
C15 | N4 | C18 | 110.1(6) | C62 | C63 | C64 | 120.8(8) | |
C18 | N4 | Cu2 | 133.3(5) | N15 | C64 | C63 | 116.2(7) | |
C19 | N5 | Cu2 | 134.2(5) | N15 | C64 | C65 | 122.6(8) | |
C22 | N5 | Cu2 | 115.7(5) | C65 | C64 | C63 | 121.2(7) | |
C22 | N5 | C19 | 110.1(6) | C64 | C65 | C66 | 120.0(7) | |
C23 | N6 | Cu2 | 110.1(5) | C65 | C66 | C67 | 117.8(8) | |
C27 | N6 | Cu2 | 130.0(5) | C68 | C67 | C66 | 119.2(8) | |
C27 | N6 | C23 | 118.8(6) | N15 | C68 | C67 | 122.2(7) | |
C28 | N7 | Cu1 | 129.8(5) | N15 | C68 | C69 | 114.0(7) | |
C28 | N7 | C32 | 118.2(6) | C67 | C68 | C69 | 123.7(7) | |
C32 | N7 | Cu1 | 110.7(4) | N16 | C69 | C68 | 119.2(6) | |
C33 | N8 | Cu1 | 115.2(5) | N16 | C69 | C70 | 115.8(6) | |
C33 | N8 | C36 | 109.8(6) | C68 | C69 | C70 | 124.8(7) | |
C36 | N8 | Cu1 | 135.0(5) | C69 | C70 | C71 | 101.1(6) | |
C37 | N9 | Cu3 | 134.6(6) | C70 | C71 | C72 | 105.9(6) | |
C40 | N9 | Cu3 | 114.0(5) | N16 | C72 | C71 | 105.1(6) | |
C40 | N9 | C37 | 110.9(7) | F1 | C73 | S1 | 111.8(6) | |
C41 | N10 | Cu3 | 110.7(5) | F1 | C73 | F2 | 109.2(9) | |
C45 | N10 | Cu3 | 128.9(5) | F1 | C73 | F3 | 108.7(7) | |
C45 | N10 | C41 | 118.9(7) | F2 | C73 | S1 | 109.6(6) | |
C46 | N11 | Cu4 | 130.1(5) | F2 | C73 | F3 | 107.5(8) | |
C46 | N11 | C50 | 119.1(6) | F3 | C73 | S1 | 110.0(7) | |
C50 | N11 | Cu4 | 110.5(5) | F4 | C74 | S2 | 111.0(7) | |
C51 | N12 | Cu4 | 114.9(5) | F4 | C74 | F5 | 109.0(8) | |
C51 | N12 | C54 | 110.2(6) | F4 | C74 | F6 | 108.8(8) | |
C54 | N12 | Cu4 | 134.7(5) | F5 | C74 | S2 | 108.6(6) | |
C55 | N13 | Cu4 | 135.3(6) | F6 | C74 | S2 | 111.1(6) | |
C58 | N13 | Cu4 | 114.6(6) | F6 | C74 | F5 | 108.3(8) | |
C58 | N13 | C55 | 110.0(7) | F7 | C75 | S3 | 111.9(5) | |
C59 | N14 | Cu4 | 109.5(6) | F7 | C75 | F8 | 108.5(8) | |
C63 | N14 | Cu4 | 129.3(5) | F8 | C75 | S3 | 108.8(7) | |
C63 | N14 | C59 | 119.4(7) | F9 | C75 | S3 | 109.9(7) | |
C64 | N15 | Cu3 | 130.3(5) | F9 | C75 | F7 | 109.2(8) | |
C64 | N15 | C68 | 118.1(7) | F9 | C75 | F8 | 108.5(7) | |
C68 | N15 | Cu3 | 111.3(5) | F10 | C76 | S4 | 111.1(6) | |
C69 | N16 | Cu3 | 114.5(4) | F10 | C76 | F11 | 107.1(7) | |
C69 | N16 | C72 | 110.1(6) | F10 | C76 | F12 | 108.2(8) | |
C72 | N16 | Cu3 | 134.9(5) | F11 | C76 | S4 | 109.9(6) | |
S2 | N17 | S1 | 125.8(5) | F12 | C76 | S4 | 111.8(6) | |
S4 | N18 | S3 | 124.4(4) | F12 | C76 | F11 | 108.7(8) | |
S5 | N19 | S6 | 123.8(6) | F13 | C77 | S5 | 111.1(9) | |
S7 | N20 | S8 | 124.9(4) | F13 | C77 | F14 | 109.4(9) | |
N1 | C1 | C2 | 105.8(7) | F13 | C77 | F15 | 108.4(9) | |
C1 | C2 | C3 | 105.4(6) | F14 | C77 | S5 | 110.7(7) | |
C4 | C3 | C2 | 102.2(6) | F15 | C77 | S5 | 110.5(7) | |
N1 | C4 | C3 | 115.2(7) | F15 | C77 | F14 | 106.6(10) | |
N1 | C4 | C5 | 119.5(6) | F16 | C78 | S6 | 112.9(6) | |
C5 | C4 | C3 | 125.2(7) | F16 | C78 | F17 | 108.2(10) | |
N2 | C5 | C4 | 114.4(6) | F17 | C78 | S6 | 108.2(8) | |
N2 | C5 | C6 | 121.8(7) | F18 | C78 | S6 | 112.1(9) | |
C6 | C5 | C4 | 123.7(6) | F18 | C78 | F16 | 108.1(10) | |
C5 | C6 | C7 | 119.6(6) | F18 | C78 | F17 | 107.0(8) | |
C6 | C7 | C8 | 118.3(7) | F19 | C79 | S7 | 111.3(6) | |
C9 | C8 | C7 | 118.5(7) | F19 | C79 | F20 | 108.1(8) | |
N2 | C9 | C8 | 123.2(6) | F20 | C79 | S7 | 108.8(6) | |
N2 | C9 | C10 | 115.3(6) | F21 | C79 | S7 | 111.5(7) | |
C8 | C9 | C10 | 121.5(7) | F21 | C79 | F19 | 107.9(8) | |
N3 | C10 | C9 | 116.5(6) | F21 | C79 | F20 | 109.1(7) | |
N3 | C10 | C11 | 122.2(6) | F22 | C80 | S8 | 112.4(6) | |
C11 | C10 | C9 | 121.2(6) | F22 | C80 | F23 | 108.4(7) | |
C12 | C11 | C10 | 119.5(7) | F22 | C80 | F24 | 107.7(7) | |
C11 | C12 | C13 | 118.5(7) | F23 | C80 | S8 | 108.8(6) | |
C14 | C13 | C12 | 118.6(6) | F23 | C80 | F24 | 107.3(8) | |
N3 | C14 | C13 | 122.9(6) | F24 | C80 | S8 | 112.1(6) |
A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
---|---|---|---|---|---|---|---|---|---|---|
Cu1 | N1 | C1 | C2 | -174.7(5) | N18 | S3 | C75 | F9 | -60.1(7) | |
Cu1 | N1 | C4 | C3 | 178.1(5) | N18 | S4 | C76 | F10 | 54.3(6) | |
Cu1 | N1 | C4 | C5 | -4.9(8) | N18 | S4 | C76 | F11 | 172.6(6) | |
Cu1 | N2 | C5 | C4 | -4.9(7) | N18 | S4 | C76 | F12 | -66.6(7) | |
Cu1 | N2 | C5 | C6 | 171.6(5) | N19 | S5 | C77 | F13 | -70.6(8) | |
Cu1 | N2 | C9 | C8 | -168.2(5) | N19 | S5 | C77 | F14 | 167.7(8) | |
Cu1 | N2 | C9 | C10 | 9.7(9) | N19 | S5 | C77 | F15 | 49.8(9) | |
Cu1 | N7 | C28 | C27 | 10.5(9) | N19 | S6 | C78 | F16 | -62.9(10) | |
Cu1 | N7 | C28 | C29 | -167.8(6) | N19 | S6 | C78 | F17 | 177.3(8) | |
Cu1 | N7 | C32 | C31 | 171.4(6) | N19 | S6 | C78 | F18 | 59.6(8) | |
Cu1 | N7 | C32 | C33 | -5.4(8) | N20 | S7 | C79 | F19 | 44.6(8) | |
Cu1 | N8 | C33 | C32 | -1.8(9) | N20 | S7 | C79 | F20 | 163.7(6) | |
Cu1 | N8 | C33 | C34 | -179.2(5) | N20 | S7 | C79 | F21 | -75.9(7) | |
Cu1 | N8 | C36 | C35 | 168.9(6) | N20 | S8 | C80 | F22 | -75.8(6) | |
Cu2 | N3 | C10 | C9 | 13.2(10) | N20 | S8 | C80 | F23 | 164.3(5) | |
Cu2 | N3 | C10 | C11 | -166.1(6) | N20 | S8 | C80 | F24 | 45.8(8) | |
Cu2 | N3 | C14 | C13 | 170.8(6) | C1 | N1 | C4 | C3 | 0.2(9) | |
Cu2 | N3 | C14 | C15 | -6.2(8) | C1 | N1 | C4 | C5 | 177.2(6) | |
Cu2 | N4 | C15 | C14 | -3.0(9) | C1 | C2 | C3 | C4 | 4.2(9) | |
Cu2 | N4 | C15 | C16 | -179.4(6) | C2 | C3 | C4 | N1 | -3.0(9) | |
Cu2 | N4 | C18 | C17 | 179.6(6) | C2 | C3 | C4 | C5 | -179.7(7) | |
Cu2 | N5 | C19 | C20 | 174.7(5) | C3 | C4 | C5 | N2 | -176.5(7) | |
Cu2 | N5 | C22 | C21 | -177.4(5) | C3 | C4 | C5 | C6 | 7.0(11) | |
Cu2 | N5 | C22 | C23 | 1.5(8) | C4 | N1 | C1 | C2 | 2.7(9) | |
Cu2 | N6 | C23 | C22 | -5.8(7) | C4 | C5 | C6 | C7 | 175.0(7) | |
Cu2 | N6 | C23 | C24 | 170.0(5) | C5 | N2 | C9 | C8 | -0.3(9) | |
Cu2 | N6 | C27 | C26 | -168.6(5) | C5 | N2 | C9 | C10 | 177.5(6) | |
Cu2 | N6 | C27 | C28 | 10.2(9) | C5 | C6 | C7 | C8 | 0.0(11) | |
Cu3 | N9 | C37 | C38 | 169.0(7) | C6 | C7 | C8 | C9 | 1.0(11) | |
Cu3 | N9 | C40 | C39 | -176.6(5) | C7 | C8 | C9 | N2 | -0.9(10) | |
Cu3 | N9 | C40 | C41 | 4.7(8) | C7 | C8 | C9 | C10 | -178.6(7) | |
Cu3 | N10 | C41 | C40 | 11.4(7) | C8 | C9 | C10 | N3 | 59.1(9) | |
Cu3 | N10 | C41 | C42 | -167.5(6) | C8 | C9 | C10 | C11 | -121.6(8) | |
Cu3 | N10 | C45 | C44 | 162.7(5) | C9 | N2 | C5 | C4 | -175.1(6) | |
Cu3 | N10 | C45 | C46 | -17.8(8) | C9 | N2 | C5 | C6 | 1.4(9) | |
Cu3 | N15 | C64 | C63 | -10.1(10) | C9 | C10 | C11 | C12 | -178.8(7) | |
Cu3 | N15 | C64 | C65 | 171.7(6) | C10 | N3 | C14 | C13 | 3.7(11) | |
Cu3 | N15 | C68 | C67 | -174.6(6) | C10 | N3 | C14 | C15 | -173.3(6) | |
Cu3 | N15 | C68 | C69 | 3.9(8) | C10 | C11 | C12 | C13 | 0.6(13) | |
Cu3 | N16 | C69 | C68 | 7.1(9) | C11 | C12 | C13 | C14 | 0.5(12) | |
Cu3 | N16 | C69 | C70 | -177.0(6) | C12 | C13 | C14 | N3 | -2.8(12) | |
Cu3 | N16 | C72 | C71 | 165.7(6) | C12 | C13 | C14 | C15 | 174.1(7) | |
Cu4 | N11 | C46 | C45 | -8.0(10) | C13 | C14 | C15 | N4 | -170.5(7) | |
Cu4 | N11 | C46 | C47 | 172.2(6) | C13 | C14 | C15 | C16 | 5.6(12) | |
Cu4 | N11 | C50 | C49 | -176.2(6) | C14 | N3 | C10 | C9 | 176.7(6) | |
Cu4 | N11 | C50 | C51 | 2.9(8) | C14 | N3 | C10 | C11 | -2.5(11) | |
Cu4 | N12 | C51 | C50 | 3.8(9) | C14 | C15 | C16 | C17 | -176.5(8) | |
Cu4 | N12 | C51 | C52 | -176.7(6) | C15 | N4 | C18 | C17 | 0.3(9) | |
Cu4 | N12 | C54 | C53 | 171.6(7) | C15 | C16 | C17 | C18 | 0.4(10) | |
Cu4 | N13 | C55 | C56 | -176.6(7) | C16 | C17 | C18 | N4 | -0.5(10) | |
Cu4 | N13 | C58 | C57 | -179.1(5) | C18 | N4 | C15 | C14 | 176.4(7) | |
Cu4 | N13 | C58 | C59 | 1.0(9) | C18 | N4 | C15 | C16 | 0.0(10) | |
Cu4 | N14 | C59 | C58 | 7.8(8) | C19 | N5 | C22 | C21 | 0.9(8) | |
Cu4 | N14 | C59 | C60 | -167.9(6) | C19 | N5 | C22 | C23 | 179.7(6) | |
Cu4 | N14 | C63 | C62 | 163.2(7) | C19 | C20 | C21 | C22 | -3.4(8) | |
Cu4 | N14 | C63 | C64 | -17.1(10) | C20 | C21 | C22 | N5 | 1.7(8) | |
O1 | S1 | N17 | S2 | 164.1(5) | C20 | C21 | C22 | C23 | -177.0(7) | |
O1 | S1 | C73 | F1 | 179.9(7) | C21 | C22 | C23 | N6 | -178.0(6) | |
O1 | S1 | C73 | F2 | -58.9(8) | C21 | C22 | C23 | C24 | 6.3(11) | |
O1 | S1 | C73 | F3 | 59.0(7) | C22 | N5 | C19 | C20 | -3.1(8) | |
O2 | S1 | N17 | S2 | 29.8(7) | C22 | C23 | C24 | C25 | 176.7(7) | |
O2 | S1 | C73 | F1 | -56.0(7) | C23 | N6 | C27 | C26 | -2.2(9) | |
O2 | S1 | C73 | F2 | 65.2(8) | C23 | N6 | C27 | C28 | 176.7(6) | |
O2 | S1 | C73 | F3 | -176.9(6) | C23 | C24 | C25 | C26 | -2.3(11) | |
O3 | S2 | N17 | S1 | 9.6(7) | C24 | C25 | C26 | C27 | 1.2(11) | |
O3 | S2 | C74 | F4 | -174.2(6) | C25 | C26 | C27 | N6 | 1.1(10) | |
O3 | S2 | C74 | F5 | -54.4(8) | C25 | C26 | C27 | C28 | -177.7(6) | |
O3 | S2 | C74 | F6 | 64.6(7) | C26 | C27 | C28 | N7 | 57.2(9) | |
O4 | S2 | N17 | S1 | -128.4(6) | C26 | C27 | C28 | C29 | -124.4(8) | |
O4 | S2 | C74 | F4 | -49.8(8) | C27 | N6 | C23 | C22 | -174.8(6) | |
O4 | S2 | C74 | F5 | 70.0(8) | C27 | N6 | C23 | C24 | 1.0(10) | |
O4 | S2 | C74 | F6 | -171.0(7) | C27 | C28 | C29 | C30 | -178.8(7) | |
O5 | S3 | N18 | S4 | 159.2(5) | C28 | N7 | C32 | C31 | 3.0(11) | |
O5 | S3 | C75 | F7 | 174.1(7) | C28 | N7 | C32 | C33 | -173.9(6) | |
O5 | S3 | C75 | F8 | -66.0(7) | C28 | C29 | C30 | C31 | 2.1(12) | |
O5 | S3 | C75 | F9 | 52.6(8) | C29 | C30 | C31 | C32 | -1.2(12) | |
O6 | S3 | N18 | S4 | 22.0(8) | C30 | C31 | C32 | N7 | -1.5(12) | |
O6 | S3 | C75 | F7 | -60.1(8) | C30 | C31 | C32 | C33 | 175.2(7) | |
O6 | S3 | C75 | F8 | 59.8(6) | C31 | C32 | C33 | N8 | -171.8(7) | |
O6 | S3 | C75 | F9 | 178.4(6) | C31 | C32 | C33 | C34 | 5.3(12) | |
O7 | S4 | N18 | S3 | 21.8(7) | C32 | N7 | C28 | C27 | 176.4(6) | |
O7 | S4 | C76 | F10 | -68.4(6) | C32 | N7 | C28 | C29 | -1.9(11) | |
O7 | S4 | C76 | F11 | 49.9(8) | C32 | C33 | C34 | C35 | -167.4(7) | |
O7 | S4 | C76 | F12 | 170.6(5) | C33 | N8 | C36 | C35 | -10.5(9) | |
O8 | S4 | N18 | S3 | 159.2(6) | C33 | C34 | C35 | C36 | -14.9(9) | |
O8 | S4 | C76 | F10 | 167.8(6) | C34 | C35 | C36 | N8 | 15.9(9) | |
O8 | S4 | C76 | F11 | -73.9(7) | C36 | N8 | C33 | C32 | 177.7(7) | |
O8 | S4 | C76 | F12 | 46.9(7) | C36 | N8 | C33 | C34 | 0.3(9) | |
O9 | S5 | N19 | S6 | -157.0(7) | C37 | N9 | C40 | C39 | -2.7(9) | |
O9 | S5 | C77 | F13 | 175.7(8) | C37 | N9 | C40 | C41 | 178.6(7) | |
O9 | S5 | C77 | F14 | 54.0(10) | C37 | C38 | C39 | C40 | -8.4(10) | |
O9 | S5 | C77 | F15 | -63.9(9) | C38 | C39 | C40 | N9 | 7.2(10) | |
O10 | S5 | N19 | S6 | -20.4(10) | C38 | C39 | C40 | C41 | -174.2(8) | |
O10 | S5 | C77 | F13 | 51.3(8) | C39 | C40 | C41 | N10 | 170.1(7) | |
O10 | S5 | C77 | F14 | -70.5(10) | C39 | C40 | C41 | C42 | -11.0(11) | |
O10 | S5 | C77 | F15 | 171.7(8) | C40 | N9 | C37 | C38 | -3.1(10) | |
O11 | S6 | N19 | S5 | -53.2(9) | C40 | C41 | C42 | C43 | -177.0(7) | |
O11 | S6 | C78 | F16 | 177.6(9) | C41 | N10 | C45 | C44 | -2.2(10) | |
O11 | S6 | C78 | F17 | 57.8(9) | C41 | N10 | C45 | C46 | 177.3(6) | |
O11 | S6 | C78 | F18 | -59.9(9) | C41 | C42 | C43 | C44 | -1.6(11) | |
O12 | S6 | N19 | S5 | 86.6(8) | C42 | C43 | C44 | C45 | -0.5(11) | |
O12 | S6 | C78 | F16 | 52.9(10) | C43 | C44 | C45 | N10 | 2.5(11) | |
O12 | S6 | C78 | F17 | -66.9(8) | C43 | C44 | C45 | C46 | -177.0(7) | |
O12 | S6 | C78 | F18 | 175.3(7) | C44 | C45 | C46 | N11 | 126.8(8) | |
O13 | S7 | N20 | S8 | -27.9(8) | C44 | C45 | C46 | C47 | -53.3(10) | |
O13 | S7 | C79 | F19 | 168.1(7) | C45 | N10 | C41 | C40 | 178.9(6) | |
O13 | S7 | C79 | F20 | -72.8(7) | C45 | N10 | C41 | C42 | -0.1(10) | |
O13 | S7 | C79 | F21 | 47.6(8) | C45 | C46 | C47 | C48 | -176.3(7) | |
O14 | S7 | N20 | S8 | -164.7(6) | C46 | N11 | C50 | C49 | -1.0(11) | |
O14 | S7 | C79 | F19 | -66.7(8) | C46 | N11 | C50 | C51 | 178.2(7) | |
O14 | S7 | C79 | F20 | 52.3(7) | C46 | C47 | C48 | C49 | -2.1(12) | |
O14 | S7 | C79 | F21 | 172.7(7) | C47 | C48 | C49 | C50 | -0.7(12) | |
O15 | S8 | N20 | S7 | -167.4(6) | C48 | C49 | C50 | N11 | 2.3(12) | |
O15 | S8 | C80 | F22 | 172.3(6) | C48 | C49 | C50 | C51 | -176.8(8) | |
O15 | S8 | C80 | F23 | 52.4(6) | C49 | C50 | C51 | N12 | 174.5(7) | |
O15 | S8 | C80 | F24 | -66.1(7) | C49 | C50 | C51 | C52 | -4.9(13) | |
O16 | S8 | N20 | S7 | -31.4(8) | C50 | N11 | C46 | C45 | 177.8(7) | |
O16 | S8 | C80 | F22 | 47.6(7) | C50 | N11 | C46 | C47 | -2.0(11) | |
O16 | S8 | C80 | F23 | -72.4(6) | C50 | C51 | C52 | C53 | -176.0(8) | |
O16 | S8 | C80 | F24 | 169.1(6) | C51 | N12 | C54 | C53 | -2.6(10) | |
N1 | C1 | C2 | C3 | -4.3(9) | C51 | C52 | C53 | C54 | -5.6(11) | |
N1 | C4 | C5 | N2 | 6.9(9) | C52 | C53 | C54 | N12 | 5.2(11) | |
N1 | C4 | C5 | C6 | -169.6(7) | C54 | N12 | C51 | C50 | 179.2(7) | |
N2 | C5 | C6 | C7 | -1.3(10) | C54 | N12 | C51 | C52 | -1.3(10) | |
N2 | C9 | C10 | N3 | -118.7(7) | C55 | N13 | C58 | C57 | -0.6(9) | |
N2 | C9 | C10 | C11 | 60.5(9) | C55 | N13 | C58 | C59 | 179.6(8) | |
N3 | C10 | C11 | C12 | 0.4(12) | C55 | C56 | C57 | C58 | 7.4(11) | |
N3 | C14 | C15 | N4 | 6.6(10) | C56 | C57 | C58 | N13 | -4.6(10) | |
N3 | C14 | C15 | C16 | -177.3(7) | C56 | C57 | C58 | C59 | 175.3(9) | |
N4 | C15 | C16 | C17 | -0.3(10) | C57 | C58 | C59 | N14 | 173.8(7) | |
N5 | C19 | C20 | C21 | 4.0(9) | C57 | C58 | C59 | C60 | -10.7(12) | |
N5 | C22 | C23 | N6 | 3.2(9) | C58 | N13 | C55 | C56 | 5.3(10) | |
N5 | C22 | C23 | C24 | -172.5(7) | C58 | C59 | C60 | C61 | -173.9(8) | |
N6 | C23 | C24 | C25 | 1.3(11) | C59 | N14 | C63 | C62 | 0.1(11) | |
N6 | C27 | C28 | N7 | -121.7(7) | C59 | N14 | C63 | C64 | 179.9(6) | |
N6 | C27 | C28 | C29 | 56.7(9) | C59 | C60 | C61 | C62 | 0.6(14) | |
N7 | C28 | C29 | C30 | -0.6(12) | C60 | C61 | C62 | C63 | -2.1(14) | |
N7 | C32 | C33 | N8 | 5.1(10) | C61 | C62 | C63 | N14 | 1.8(13) | |
N7 | C32 | C33 | C34 | -177.8(7) | C61 | C62 | C63 | C64 | -178.0(8) | |
N8 | C33 | C34 | C35 | 9.7(9) | C62 | C63 | C64 | N15 | 128.2(8) | |
N9 | C37 | C38 | C39 | 7.4(11) | C62 | C63 | C64 | C65 | -53.6(12) | |
N9 | C40 | C41 | N10 | -11.4(9) | C63 | N14 | C59 | C58 | 174.0(7) | |
N9 | C40 | C41 | C42 | 167.6(7) | C63 | N14 | C59 | C60 | -1.8(11) | |
N10 | C41 | C42 | C43 | 1.9(11) | C63 | C64 | C65 | C66 | -175.1(8) | |
N10 | C45 | C46 | N11 | -52.7(9) | C64 | N15 | C68 | C67 | -0.4(11) | |
N10 | C45 | C46 | C47 | 127.1(8) | C64 | N15 | C68 | C69 | 178.1(7) | |
N11 | C46 | C47 | C48 | 3.6(12) | C64 | C65 | C66 | C67 | -3.0(14) | |
N11 | C50 | C51 | N12 | -4.6(11) | C65 | C66 | C67 | C68 | 1.5(13) | |
N11 | C50 | C51 | C52 | 175.9(7) | C66 | C67 | C68 | N15 | 0.2(12) | |
N12 | C51 | C52 | C53 | 4.6(11) | C66 | C67 | C68 | C69 | -178.1(8) | |
N13 | C55 | C56 | C57 | -8.0(12) | C67 | C68 | C69 | N16 | 170.9(8) | |
N13 | C58 | C59 | N14 | -6.4(10) | C67 | C68 | C69 | C70 | -4.5(13) | |
N13 | C58 | C59 | C60 | 169.2(8) | C68 | N15 | C64 | C63 | 176.9(7) | |
N14 | C59 | C60 | C61 | 1.4(12) | C68 | N15 | C64 | C65 | -1.2(11) | |
N14 | C63 | C64 | N15 | -51.6(10) | C68 | C69 | C70 | C71 | -173.1(8) | |
N14 | C63 | C64 | C65 | 126.6(8) | C69 | N16 | C72 | C71 | -5.8(9) | |
N15 | C64 | C65 | C66 | 3.0(13) | C69 | C70 | C71 | C72 | -13.6(9) | |
N15 | C68 | C69 | N16 | -7.5(11) | C70 | C71 | C72 | N16 | 12.4(9) | |
N15 | C68 | C69 | C70 | 177.0(7) | C72 | N16 | C69 | C68 | -179.5(7) | |
N16 | C69 | C70 | C71 | 11.3(10) | C72 | N16 | C69 | C70 | -3.6(10) | |
N17 | S1 | C73 | F1 | 66.7(7) | C73 | S1 | N17 | S2 | -85.8(6) | |
N17 | S1 | C73 | F2 | -172.1(7) | C74 | S2 | N17 | S1 | 123.7(6) | |
N17 | S1 | C73 | F3 | -54.2(7) | C75 | S3 | N18 | S4 | -91.8(6) | |
N17 | S2 | C74 | F4 | 63.7(7) | C76 | S4 | N18 | S3 | -91.7(6) | |
N17 | S2 | C74 | F5 | -176.6(7) | C77 | S5 | N19 | S6 | 94.5(8) | |
N17 | S2 | C74 | F6 | -57.5(7) | C78 | S6 | N19 | S5 | -164.8(7) | |
N18 | S3 | C75 | F7 | 61.4(7) | C79 | S7 | N20 | S8 | 87.5(7) | |
N18 | S3 | C75 | F8 | -178.7(5) | C80 | S8 | N20 | S7 | 84.1(6) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H1A | 1032.95 | 8246.59 | 5384.53 | 40 |
H1B | 1311.86 | 8686.79 | 5823.97 | 40 |
H2A | 1461.57 | 7664.34 | 6021.58 | 45 |
H2B | 1818.93 | 8104.78 | 6452.56 | 45 |
H3A | 3316.07 | 7905.26 | 6447.98 | 44 |
H3B | 2955.19 | 7495.06 | 5982.3 | 44 |
H6 | 4700.19 | 7675.14 | 5938.61 | 32 |
H7 | 6040.19 | 7764.21 | 5587.28 | 38 |
H8 | 6056.17 | 8428.7 | 4967.36 | 35 |
H11 | 4578 | 9719.49 | 5088.43 | 37 |
H12 | 4486.1 | 10358.54 | 4447.47 | 40 |
H13 | 4558.21 | 10118.14 | 3577.73 | 37 |
H16A | 5156.65 | 9709.18 | 2756.7 | 47 |
H16B | 4022.97 | 9728.47 | 2661.5 | 47 |
H17A | 5024.18 | 9144.35 | 2109.15 | 61 |
H17B | 3893.37 | 9166.96 | 2011.11 | 61 |
H18A | 3896.03 | 8407.32 | 2394.04 | 43 |
H18B | 5025.96 | 8382.49 | 2487.47 | 43 |
H19A | 6707.65 | 7609.6 | 4167.6 | 42 |
H19B | 6246.15 | 7300.7 | 3635.92 | 42 |
H20A | 6365.04 | 6588.24 | 4109.09 | 47 |
H20B | 6753.5 | 6904.25 | 4646.14 | 47 |
H21A | 4959.62 | 6527.55 | 4284.92 | 40 |
H21B | 5368.33 | 6812.29 | 4840.46 | 40 |
H24 | 3542.75 | 6914.02 | 4749.09 | 38 |
H25 | 2070.6 | 7251.94 | 4790.15 | 40 |
H26 | 1577 | 8031.17 | 4374.29 | 37 |
H29 | 2507.24 | 8434.19 | 3051.88 | 36 |
H30 | 2090.11 | 9244.44 | 2695.81 | 39 |
H31 | 1895.27 | 9915.37 | 3268.75 | 33 |
H34A | 1196.92 | 10470.77 | 4069.94 | 36 |
H34B | 2247.66 | 10568.25 | 3988.98 | 36 |
H35A | 2773.29 | 10835.65 | 4831.82 | 45 |
H35B | 1679.41 | 10884.93 | 4848.5 | 45 |
H36A | 2857.47 | 10221.36 | 5439.36 | 38 |
H36B | 1727.98 | 10166.2 | 5318.45 | 38 |
H37A | 5346.05 | 5940.56 | 2749.57 | 45 |
H37B | 5825.16 | 6325.18 | 3216.83 | 45 |
H38A | 4844.29 | 6580.97 | 2209.29 | 70 |
H38B | 5446.45 | 6957.41 | 2649.7 | 70 |
H39A | 4137.16 | 7234.31 | 2870.67 | 50 |
H39B | 3532.96 | 6923.97 | 2368.44 | 50 |
H42 | 2365.98 | 7157.79 | 3027.85 | 42 |
H43 | 1076.7 | 7057.39 | 3426.7 | 46 |
H44 | 931.98 | 6292.44 | 3869.31 | 41 |
H47 | 1873.48 | 5709.8 | 4689.46 | 44 |
H48 | 1899.07 | 4891.57 | 5060.42 | 44 |
H49 | 2037.69 | 4178.12 | 4542.8 | 42 |
H52A | 1594.67 | 3493.18 | 3753.77 | 48 |
H52B | 2728.4 | 3531.86 | 3944.54 | 48 |
H53A | 1771.82 | 3095.52 | 3020.07 | 64 |
H53B | 2894.22 | 3188.18 | 3182.55 | 64 |
H54A | 2715.4 | 3800.23 | 2568.03 | 46 |
H54B | 1585.84 | 3744.48 | 2446.89 | 46 |
H55A | 421.32 | 5952.62 | 2511.34 | 57 |
H55B | -7.63 | 5467.82 | 2155.91 | 57 |
H56A | -22.67 | 5897.56 | 1408.1 | 81 |
H56B | 256.23 | 6401.9 | 1760.71 | 81 |
H57A | 1699.39 | 6375.78 | 1654.97 | 51 |
H57B | 1374.18 | 5918.26 | 1237.59 | 51 |
H60 | 3159.56 | 5777.61 | 1379.31 | 54 |
H61 | 4631.49 | 5383.15 | 1489.02 | 64 |
H62 | 5175.87 | 4835.18 | 2212.95 | 59 |
H65 | 4668.44 | 3991.14 | 2644.85 | 51 |
H66 | 5029.53 | 3475.46 | 3407.01 | 54 |
H67 | 5024.68 | 3857.35 | 4229.93 | 42 |
H70A | 5457.65 | 4495.81 | 5077.91 | 45 |
H70B | 4377.74 | 4301.76 | 4971.36 | 45 |
H71A | 5056.9 | 5088.8 | 5611.45 | 46 |
H71B | 3948.75 | 4982.24 | 5385.16 | 46 |
H72A | 3902.98 | 5710.82 | 4931.61 | 36 |
H72B | 5036.59 | 5740.63 | 5052.99 | 36 |
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.