Table 1 : Crystal data and structure refinement for mfr200004.
Identification code | mfr200004 |
Empirical formula | C20H14CuF12N6O8S6 |
Formula weight | 950.27 |
Temperature/K | 100.0(2) |
Crystal system | triclinic |
Space group | P-1 |
a/Å | 8.3285(8) |
b/Å | 14.6788(15) |
c/Å | 15.9531(16) |
α/° | 113.555(2) |
β/° | 100.232(2) |
γ/° | 99.398(2) |
Volume/Å3 | 1699.0(3) |
Z | 2 |
ρcalcg/cm3 | 1.858 |
μ/mm‑1 | 1.042 |
F(000) | 946.0 |
Crystal size/mm3 | 0.19 × 0.063 × 0.021 |
Radiation | Synchrotron (λ = 0.6889) |
2Θ range for data collection/° | 2.802 to 53.142 |
Index ranges | -10 ≤ h ≤ 10, -19 ≤ k ≤ 19, -20 ≤ l ≤ 20 |
Reflections collected | 21335 |
Independent reflections | 7697 [Rint = 0.0634, Rsigma = 0.0731] |
Data/restraints/parameters | 7697/443/478 |
Goodness-of-fit on F2 | 1.097 |
Final R indexes [I>=2σ (I)] | R1 = 0.0595, wR2 = 0.1684 |
Final R indexes [all data] | R1 = 0.0674, wR2 = 0.1721 |
Largest diff. peak/hole / e Å-3 | 1.45/-0.96 |
Experimental
Crystal structure data for mfr200004 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 SAINT V8.40A (Bruker, 2019).
Intensities were corrected for absorption using SADABS-2016/2 (Bruker,2016) was used for absorption correction. wR2(int) was 0.1442 before and 0.0890 after correction. The Ratio of minimum to maximum transmission is 0.5711. The \l/2 correction factor is Not present..
Using Olex2 (Dolomanov, 2009), the structure was solved using SHELXT 2014/5 (Sheldrick, 2014) and refined by XL (Sheldrick, 2008).
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Crystal structure determination of [mfr200004]
Crystal Data for C20H14CuF12N6O8S6 (M =950.27 g/mol): triclinic, space group P-1 (no. 2), a = 8.3285(8) Å, b = 14.6788(15) Å, c = 15.9531(16) Å, α = 113.555(2)°, β = 100.232(2)°, γ = 99.398(2)°, V = 1699.0(3) Å3, Z = 2, T = 100.0(2) K, μ(Synchrotron) = 1.042 mm-1, Dcalc = 1.858 g/cm3, 21335 reflections measured (2.802° ≤ 2Θ ≤ 53.142°), 7697 unique (Rint = 0.0634, Rsigma = 0.0731) which were used in all calculations. The final R1 was 0.0595 (I > 2σ(I)) and wR2 was 0.1721 (all data).
Special details of refinement:
?Comments:
N/A
Atom | x | y | z | U(eq) |
---|---|---|---|---|
Cu1 | 2179.6(5) | 2603.8(3) | 7267.8(2) | 15.96(14) |
S1 | 1704.4(13) | 1082.5(9) | 4174.7(6) | 33.4(3) |
S2 | 2574.1(12) | 5219.3(7) | 10008.8(5) | 21.7(2) |
S3 | -2258.9(10) | 2188.1(7) | 7189.5(6) | 19.8(2) |
S4 | -3238.7(10) | 3979.2(7) | 7391.8(5) | 20.5(2) |
S5 | 2506.1(12) | 6709.5(8) | 6940.2(6) | 26.8(2) |
S6 | 2409.7(13) | 8121.0(8) | 8736.7(7) | 30.0(2) |
F1 | -2577(3) | 1095.9(18) | 8122.9(17) | 38.7(6) |
F2 | -867(3) | 2606.0(18) | 8955.9(14) | 31.6(5) |
F3 | -3551(3) | 2437.8(17) | 8619.0(14) | 27.9(5) |
F4 | -4564(3) | 4363(2) | 6007.5(16) | 44.8(7) |
F5 | -1980(3) | 4304(2) | 6117.2(18) | 50.6(7) |
F6 | -3958(4) | 2901(2) | 5549.5(15) | 45.2(7) |
F7 | 5071(4) | 6578(2) | 6222.0(18) | 53.0(8) |
F8 | 5580(3) | 7912(2) | 7565(2) | 51.5(7) |
F9 | 5446(3) | 6434(2) | 7534.6(18) | 45.9(7) |
F10 | 9(5) | 8968(3) | 9223(2) | 84.8(12) |
F11 | -535(5) | 7971(5) | 7737(2) | 139(2) |
F12 | -632(4) | 7321(3) | 8737(2) | 75.4(10) |
O1 | -795(3) | 1838(2) | 6967.0(17) | 24.6(5) |
O2 | -3881(3) | 1573.2(19) | 6540.8(16) | 25.3(6) |
O3 | -4897(3) | 3507(2) | 7377.6(18) | 29.8(6) |
O4 | -2526(3) | 5052(2) | 8003.5(17) | 26.1(6) |
O5 | 1865(4) | 5614(2) | 6405.7(19) | 37.9(7) |
O6 | 2040(4) | 7373(2) | 6531(2) | 38.0(7) |
O7 | 2928(4) | 8197(2) | 9671.4(19) | 37.8(7) |
O8 | 3140(6) | 8951(3) | 8563(3) | 66.0(12) |
N1 | 1766(3) | 2317(2) | 5896.5(19) | 20.6(6) |
N2 | 2452(3) | 1203(2) | 6741.9(19) | 19.0(6) |
N3 | 2725(3) | 2381(2) | 8401.4(17) | 14.8(5) |
N4 | 2165(3) | 3973(2) | 8236.5(18) | 16.4(6) |
N5 | -1857(3) | 3380(2) | 7503(2) | 20.1(6) |
N6 | 2375(4) | 7022(2) | 7991(2) | 26.4(7) |
C1 | 1229(5) | 2878(3) | 5358(2) | 27.6(8) |
C2 | 1610(5) | 2395(4) | 4390(3) | 37.1(10) |
C3 | 1960(4) | 1428(3) | 5366(2) | 22.3(7) |
C4 | 2365(4) | 746(3) | 5818(2) | 20.3(7) |
C5 | 2675(5) | -215(3) | 5419(3) | 27.6(8) |
C6 | 3032(5) | -684(3) | 6004(3) | 29.5(8) |
C7 | 3129(5) | -198(3) | 6961(2) | 24.2(7) |
C8 | 2845(4) | 772(3) | 7318(2) | 19.1(7) |
C9 | 2947(4) | 1473(3) | 8326(2) | 17.4(6) |
C10 | 3267(4) | 1299(3) | 9123(2) | 22.7(7) |
C11 | 3348(5) | 2103(3) | 9991(2) | 24.5(8) |
C12 | 3123(4) | 3040(3) | 10058(2) | 20.1(7) |
C13 | 2816(4) | 3159(2) | 9235(2) | 16.3(6) |
C14 | 2500(4) | 4062(3) | 9090(2) | 16.5(6) |
C15 | 1716(5) | 5657(3) | 9147(2) | 22.3(7) |
C16 | 2052(4) | 4955(3) | 8213(2) | 20.0(7) |
C17 | -2309(4) | 2077(3) | 8288(2) | 23.6(7) |
C18 | -3428(5) | 3882(3) | 6196(3) | 33.4(9) |
C19 | 4787(5) | 6924(3) | 7084(3) | 33.0(9) |
C20 | 137(7) | 8068(5) | 8583(3) | 58.0(14) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
Cu1 | 16.4(2) | 21.4(2) | 8.7(2) | 2.97(16) | 4.74(15) | 9.33(18) |
S1 | 32.6(5) | 52.9(7) | 10.1(4) | 7.7(4) | 6.6(4) | 14.2(5) |
S2 | 30.9(5) | 21.3(5) | 11.0(4) | 2.7(3) | 6.4(3) | 12.8(4) |
S3 | 12.9(4) | 25.5(5) | 14.5(4) | 1.0(3) | 5.7(3) | 6.7(3) |
S4 | 16.3(4) | 29.0(5) | 12.4(4) | 3.3(3) | 4.8(3) | 10.1(4) |
S5 | 26.9(5) | 34.3(5) | 24.0(4) | 14.9(4) | 8.4(4) | 13.3(4) |
S6 | 37.1(6) | 29.9(5) | 31.2(5) | 14.7(4) | 17.3(4) | 18.1(5) |
F1 | 52.7(16) | 30.7(13) | 36.1(13) | 13.7(10) | 18.2(12) | 15.3(12) |
F2 | 18.9(11) | 48.6(15) | 21.2(10) | 10.5(10) | 3.8(8) | 8.1(10) |
F3 | 19.7(11) | 38.0(13) | 23.8(10) | 7.9(9) | 12.4(9) | 10.2(9) |
F4 | 56.7(17) | 54.9(16) | 23.9(12) | 14.0(11) | 2.5(11) | 35.2(14) |
F5 | 48.7(16) | 80(2) | 38.2(14) | 34.4(14) | 24.3(13) | 20.3(15) |
F6 | 65.0(18) | 44.5(15) | 14.7(10) | 0.0(10) | 4.6(11) | 26.5(13) |
F7 | 51.5(17) | 87(2) | 38.4(14) | 31.7(15) | 29.8(13) | 33.5(16) |
F8 | 33.6(14) | 48.0(17) | 66.7(19) | 19.4(14) | 17.4(13) | 6.1(12) |
F9 | 44.5(15) | 68.4(18) | 39.8(14) | 28.3(13) | 15.9(12) | 36.2(14) |
F10 | 114(3) | 121(3) | 75(2) | 54(2) | 65(2) | 101(3) |
F11 | 106(3) | 326(7) | 51(2) | 97(3) | 47(2) | 162(4) |
F12 | 39.2(18) | 106(3) | 65(2) | 17(2) | 28.3(16) | 13.6(18) |
O1 | 14.9(12) | 29.6(14) | 21.5(12) | 0.8(10) | 8.8(10) | 9.4(11) |
O2 | 17.4(12) | 27.3(14) | 17.9(12) | -2.1(10) | 3.7(10) | 4.3(10) |
O3 | 17.7(13) | 37.8(16) | 30.5(14) | 7.8(12) | 10.8(11) | 12.9(12) |
O4 | 28.0(14) | 27.0(14) | 17.6(12) | 3.7(10) | 4.3(10) | 11.1(11) |
O5 | 46.7(18) | 37.9(17) | 22.9(14) | 8.7(12) | 8.6(13) | 8.0(14) |
O6 | 40.6(17) | 51.3(19) | 36.8(16) | 28.1(15) | 13.3(13) | 24.5(15) |
O7 | 38.9(17) | 40.7(18) | 27.9(14) | 10.3(12) | 4.9(12) | 12.9(14) |
O8 | 121(4) | 29.4(19) | 66(2) | 23.6(17) | 59(3) | 25(2) |
N1 | 14.5(14) | 33.0(17) | 12.7(12) | 7.7(11) | 3.0(11) | 8.7(13) |
N2 | 13.6(13) | 23.6(15) | 13.7(12) | 1.0(11) | 4.5(10) | 7.6(12) |
N3 | 13.4(13) | 20.3(14) | 9.5(11) | 4.4(10) | 1.8(10) | 8.8(11) |
N4 | 14.9(13) | 21.4(15) | 13.6(12) | 5.3(10) | 6.6(10) | 9.2(11) |
N5 | 12.8(13) | 24.0(16) | 18.7(13) | 4.8(11) | 3.7(11) | 5.2(12) |
N6 | 29.9(17) | 28.8(17) | 27.0(16) | 14.3(13) | 12.6(13) | 13.7(14) |
C1 | 30(2) | 41(2) | 16.6(16) | 15.0(16) | 7.2(15) | 13.7(18) |
C2 | 35(2) | 65(3) | 18.3(17) | 22.7(19) | 8.9(16) | 17(2) |
C3 | 12.3(16) | 34(2) | 12.5(15) | 3.5(13) | 3.4(12) | 3.4(14) |
C4 | 14.4(16) | 24.0(18) | 13.1(14) | -1.1(12) | 5.8(12) | 2.6(14) |
C5 | 23.9(19) | 30(2) | 19.4(17) | 0.1(14) | 7.8(14) | 9.6(16) |
C6 | 30(2) | 24(2) | 27.9(19) | 1.4(15) | 10.4(16) | 13.6(17) |
C7 | 22.9(18) | 21.0(18) | 24.2(17) | 4.9(14) | 6.1(14) | 7.9(15) |
C8 | 14.1(16) | 24.1(18) | 15.7(15) | 3.9(13) | 5.5(12) | 7.8(14) |
C9 | 14.6(16) | 20.3(17) | 14.5(14) | 2.7(12) | 6.1(12) | 8.0(13) |
C10 | 24.2(18) | 24.8(19) | 22.4(16) | 10.8(14) | 7.3(14) | 12.3(15) |
C11 | 28.1(19) | 34(2) | 14.4(15) | 10.5(14) | 6.8(14) | 13.7(17) |
C12 | 20.7(17) | 24.8(18) | 10.8(14) | 2.2(13) | 6.5(13) | 8.2(14) |
C13 | 11.3(15) | 18.3(17) | 15.0(14) | 2.1(12) | 5.1(12) | 4.5(13) |
C14 | 13.4(15) | 22.5(17) | 13.2(14) | 4.8(12) | 6.6(12) | 8.4(13) |
C15 | 30.0(19) | 23.8(18) | 18.8(16) | 10.3(14) | 8.3(14) | 17.3(16) |
C16 | 23.7(18) | 22.7(18) | 15.0(15) | 7.2(13) | 7.3(13) | 10.4(15) |
C17 | 20.2(17) | 26.8(19) | 19.8(16) | 3.9(14) | 9.1(13) | 8.1(15) |
C18 | 39(2) | 47(2) | 16.0(16) | 10.3(16) | 8.7(16) | 22.6(19) |
C19 | 29(2) | 45(2) | 30.0(19) | 15.7(17) | 14.1(16) | 18.9(18) |
C20 | 58(3) | 112(4) | 31(2) | 38(3) | 25(2) | 63(3) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
Cu1 | O1 | 2.422(2) | F5 | C18 | 1.314(5) | |
Cu1 | N1 | 2.008(3) | F6 | C18 | 1.332(5) | |
Cu1 | N2 | 1.955(3) | F7 | C19 | 1.343(4) | |
Cu1 | N3 | 1.952(3) | F8 | C19 | 1.322(5) | |
Cu1 | N4 | 1.990(3) | F9 | C19 | 1.318(4) | |
S1 | C2 | 1.834(5) | F10 | C20 | 1.344(6) | |
S1 | C3 | 1.723(3) | F11 | C20 | 1.307(5) | |
S2 | C14 | 1.727(3) | F12 | C20 | 1.310(7) | |
S2 | C15 | 1.822(3) | N1 | C1 | 1.472(4) | |
S3 | O1 | 1.446(2) | N1 | C3 | 1.297(5) | |
S3 | O2 | 1.439(3) | N2 | C4 | 1.336(4) | |
S3 | N5 | 1.573(3) | N2 | C8 | 1.333(4) | |
S3 | C17 | 1.831(4) | N3 | C9 | 1.337(4) | |
S4 | O3 | 1.432(3) | N3 | C13 | 1.342(4) | |
S4 | O4 | 1.430(3) | N4 | C14 | 1.288(4) | |
S4 | N5 | 1.584(3) | N4 | C16 | 1.475(4) | |
S4 | C18 | 1.831(4) | C1 | C2 | 1.536(5) | |
S5 | O5 | 1.436(3) | C3 | C4 | 1.493(5) | |
S5 | O6 | 1.437(3) | C4 | C5 | 1.387(5) | |
S5 | N6 | 1.581(3) | C5 | C6 | 1.384(5) | |
S5 | C19 | 1.831(4) | C6 | C7 | 1.383(5) | |
S6 | O7 | 1.430(3) | C7 | C8 | 1.385(5) | |
S6 | O8 | 1.421(4) | C8 | C9 | 1.500(4) | |
S6 | N6 | 1.568(3) | C9 | C10 | 1.384(5) | |
S6 | C20 | 1.849(5) | C10 | C11 | 1.396(5) | |
F1 | C17 | 1.328(4) | C11 | C12 | 1.383(5) | |
F2 | C17 | 1.327(4) | C12 | C13 | 1.378(4) | |
F3 | C17 | 1.334(4) | C13 | C14 | 1.488(4) | |
F4 | C18 | 1.331(4) | C15 | C16 | 1.541(4) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
N1 | Cu1 | O1 | 88.98(10) | C1 | C2 | S1 | 106.2(3) | |
N2 | Cu1 | O1 | 87.07(10) | N1 | C3 | S1 | 118.4(3) | |
N2 | Cu1 | N1 | 80.90(12) | N1 | C3 | C4 | 118.3(3) | |
N2 | Cu1 | N4 | 158.91(11) | C4 | C3 | S1 | 123.3(3) | |
N3 | Cu1 | O1 | 91.10(10) | N2 | C4 | C3 | 110.2(3) | |
N3 | Cu1 | N1 | 158.87(12) | N2 | C4 | C5 | 120.3(3) | |
N3 | Cu1 | N2 | 78.00(11) | C5 | C4 | C3 | 129.5(3) | |
N3 | Cu1 | N4 | 80.95(11) | C6 | C5 | C4 | 117.8(3) | |
N4 | Cu1 | O1 | 94.78(10) | C7 | C6 | C5 | 121.2(3) | |
N4 | Cu1 | N1 | 120.10(12) | C6 | C7 | C8 | 118.0(3) | |
C3 | S1 | C2 | 89.43(17) | N2 | C8 | C7 | 120.2(3) | |
C14 | S2 | C15 | 89.68(15) | N2 | C8 | C9 | 111.4(3) | |
O1 | S3 | N5 | 108.61(16) | C7 | C8 | C9 | 128.4(3) | |
O1 | S3 | C17 | 103.22(15) | N3 | C9 | C8 | 110.6(3) | |
O2 | S3 | O1 | 117.23(15) | N3 | C9 | C10 | 120.2(3) | |
O2 | S3 | N5 | 117.01(15) | C10 | C9 | C8 | 129.1(3) | |
O2 | S3 | C17 | 104.83(17) | C9 | C10 | C11 | 117.4(3) | |
N5 | S3 | C17 | 104.01(16) | C12 | C11 | C10 | 121.6(3) | |
O3 | S4 | N5 | 115.10(17) | C13 | C12 | C11 | 117.8(3) | |
O3 | S4 | C18 | 105.21(18) | N3 | C13 | C12 | 120.4(3) | |
O4 | S4 | O3 | 118.74(15) | N3 | C13 | C14 | 110.0(3) | |
O4 | S4 | N5 | 108.68(16) | C12 | C13 | C14 | 129.6(3) | |
O4 | S4 | C18 | 104.18(18) | N4 | C14 | S2 | 118.6(3) | |
N5 | S4 | C18 | 103.03(16) | N4 | C14 | C13 | 118.2(3) | |
O5 | S5 | O6 | 119.88(18) | C13 | C14 | S2 | 123.2(2) | |
O5 | S5 | N6 | 108.52(17) | C16 | C15 | S2 | 105.1(2) | |
O5 | S5 | C19 | 103.76(19) | N4 | C16 | C15 | 108.4(3) | |
O6 | S5 | N6 | 115.78(17) | F1 | C17 | S3 | 109.9(2) | |
O6 | S5 | C19 | 103.96(19) | F1 | C17 | F3 | 108.5(3) | |
N6 | S5 | C19 | 102.55(18) | F2 | C17 | S3 | 111.4(2) | |
O7 | S6 | N6 | 109.24(17) | F2 | C17 | F1 | 108.6(3) | |
O7 | S6 | C20 | 102.53(19) | F2 | C17 | F3 | 108.0(3) | |
O8 | S6 | O7 | 118.3(2) | F3 | C17 | S3 | 110.3(2) | |
O8 | S6 | N6 | 115.56(18) | F4 | C18 | S4 | 109.4(3) | |
O8 | S6 | C20 | 106.6(3) | F4 | C18 | F6 | 107.7(3) | |
N6 | S6 | C20 | 102.4(2) | F5 | C18 | S4 | 111.4(3) | |
S3 | O1 | Cu1 | 137.13(15) | F5 | C18 | F4 | 108.5(4) | |
C1 | N1 | Cu1 | 134.0(2) | F5 | C18 | F6 | 109.1(3) | |
C3 | N1 | Cu1 | 112.8(2) | F6 | C18 | S4 | 110.7(3) | |
C3 | N1 | C1 | 113.2(3) | F7 | C19 | S5 | 108.8(3) | |
C4 | N2 | Cu1 | 117.6(2) | F8 | C19 | S5 | 111.5(3) | |
C8 | N2 | Cu1 | 119.7(2) | F8 | C19 | F7 | 108.2(4) | |
C8 | N2 | C4 | 122.4(3) | F9 | C19 | S5 | 111.6(3) | |
C9 | N3 | Cu1 | 120.1(2) | F9 | C19 | F7 | 108.7(3) | |
C9 | N3 | C13 | 122.6(3) | F9 | C19 | F8 | 108.0(4) | |
C13 | N3 | Cu1 | 117.3(2) | F10 | C20 | S6 | 107.7(4) | |
C14 | N4 | Cu1 | 113.5(2) | F11 | C20 | S6 | 109.8(3) | |
C14 | N4 | C16 | 112.0(3) | F11 | C20 | F10 | 108.0(4) | |
C16 | N4 | Cu1 | 134.0(2) | F11 | C20 | F12 | 111.9(6) | |
S3 | N5 | S4 | 124.37(19) | F12 | C20 | S6 | 110.4(3) | |
S6 | N6 | S5 | 126.5(2) | F12 | C20 | F10 | 109.0(4) | |
N1 | C1 | C2 | 107.9(3) |
A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
---|---|---|---|---|---|---|---|---|---|---|
Cu1 | N1 | C1 | C2 | 164.9(3) | N3 | C9 | C10 | C11 | -0.1(5) | |
Cu1 | N1 | C3 | S1 | -178.30(17) | N3 | C13 | C14 | S2 | -178.1(2) | |
Cu1 | N1 | C3 | C4 | 2.8(4) | N3 | C13 | C14 | N4 | 1.5(4) | |
Cu1 | N2 | C4 | C3 | -3.4(4) | N5 | S3 | O1 | Cu1 | 17.0(3) | |
Cu1 | N2 | C4 | C5 | 175.1(3) | N5 | S3 | C17 | F1 | -177.6(2) | |
Cu1 | N2 | C8 | C7 | -176.5(3) | N5 | S3 | C17 | F2 | -57.2(3) | |
Cu1 | N2 | C8 | C9 | 2.3(4) | N5 | S3 | C17 | F3 | 62.8(3) | |
Cu1 | N3 | C9 | C8 | 4.2(4) | N5 | S4 | C18 | F4 | -179.8(3) | |
Cu1 | N3 | C9 | C10 | -177.4(3) | N5 | S4 | C18 | F5 | -59.9(3) | |
Cu1 | N3 | C13 | C12 | 177.2(2) | N5 | S4 | C18 | F6 | 61.6(3) | |
Cu1 | N3 | C13 | C14 | -1.4(3) | N6 | S5 | C19 | F7 | 173.3(3) | |
Cu1 | N4 | C14 | S2 | 178.71(15) | N6 | S5 | C19 | F8 | -67.5(3) | |
Cu1 | N4 | C14 | C13 | -0.9(4) | N6 | S5 | C19 | F9 | 53.4(3) | |
Cu1 | N4 | C16 | C15 | 167.8(2) | N6 | S6 | C20 | F10 | 177.5(3) | |
S1 | C3 | C4 | N2 | -178.6(2) | N6 | S6 | C20 | F11 | -65.2(5) | |
S1 | C3 | C4 | C5 | 3.1(5) | N6 | S6 | C20 | F12 | 58.6(4) | |
S2 | C15 | C16 | N4 | 25.7(3) | C1 | N1 | C3 | S1 | 3.9(4) | |
O1 | S3 | N5 | S4 | 153.1(2) | C1 | N1 | C3 | C4 | -175.0(3) | |
O1 | S3 | C17 | F1 | -64.3(3) | C2 | S1 | C3 | N1 | 9.1(3) | |
O1 | S3 | C17 | F2 | 56.2(3) | C2 | S1 | C3 | C4 | -172.0(3) | |
O1 | S3 | C17 | F3 | 176.1(2) | C3 | S1 | C2 | C1 | -17.9(3) | |
O2 | S3 | O1 | Cu1 | 152.4(2) | C3 | N1 | C1 | C2 | -17.9(4) | |
O2 | S3 | N5 | S4 | 17.5(3) | C3 | C4 | C5 | C6 | 179.7(3) | |
O2 | S3 | C17 | F1 | 59.0(3) | C4 | N2 | C8 | C7 | -2.1(5) | |
O2 | S3 | C17 | F2 | 179.4(2) | C4 | N2 | C8 | C9 | 176.8(3) | |
O2 | S3 | C17 | F3 | -60.6(3) | C4 | C5 | C6 | C7 | -2.0(6) | |
O3 | S4 | N5 | S3 | 25.9(3) | C5 | C6 | C7 | C8 | 0.5(6) | |
O3 | S4 | C18 | F4 | 59.2(3) | C6 | C7 | C8 | N2 | 1.5(5) | |
O3 | S4 | C18 | F5 | 179.2(3) | C6 | C7 | C8 | C9 | -177.2(3) | |
O3 | S4 | C18 | F6 | -59.3(3) | C7 | C8 | C9 | N3 | 174.7(3) | |
O4 | S4 | N5 | S3 | 161.9(2) | C7 | C8 | C9 | C10 | -3.4(6) | |
O4 | S4 | C18 | F4 | -66.4(3) | C8 | N2 | C4 | C3 | -178.0(3) | |
O4 | S4 | C18 | F5 | 53.5(3) | C8 | N2 | C4 | C5 | 0.5(5) | |
O4 | S4 | C18 | F6 | 175.1(3) | C8 | C9 | C10 | C11 | 177.9(3) | |
O5 | S5 | N6 | S6 | -160.7(2) | C9 | N3 | C13 | C12 | -1.0(5) | |
O5 | S5 | C19 | F7 | 60.4(3) | C9 | N3 | C13 | C14 | -179.5(3) | |
O5 | S5 | C19 | F8 | 179.6(3) | C9 | C10 | C11 | C12 | -0.2(6) | |
O5 | S5 | C19 | F9 | -59.5(3) | C10 | C11 | C12 | C13 | -0.1(5) | |
O6 | S5 | N6 | S6 | -22.6(3) | C11 | C12 | C13 | N3 | 0.6(5) | |
O6 | S5 | C19 | F7 | -65.7(3) | C11 | C12 | C13 | C14 | 178.8(3) | |
O6 | S5 | C19 | F8 | 53.5(3) | C12 | C13 | C14 | S2 | 3.5(5) | |
O6 | S5 | C19 | F9 | 174.4(3) | C12 | C13 | C14 | N4 | -176.9(3) | |
O7 | S6 | N6 | S5 | -157.2(2) | C13 | N3 | C9 | C8 | -177.7(3) | |
O7 | S6 | C20 | F10 | 64.2(4) | C13 | N3 | C9 | C10 | 0.7(5) | |
O7 | S6 | C20 | F11 | -178.4(5) | C14 | S2 | C15 | C16 | -19.5(3) | |
O7 | S6 | C20 | F12 | -54.6(4) | C14 | N4 | C16 | C15 | -20.7(4) | |
O8 | S6 | N6 | S5 | -20.8(4) | C15 | S2 | C14 | N4 | 9.4(3) | |
O8 | S6 | C20 | F10 | -60.8(4) | C15 | S2 | C14 | C13 | -171.0(3) | |
O8 | S6 | C20 | F11 | 56.6(5) | C16 | N4 | C14 | S2 | 5.4(4) | |
O8 | S6 | C20 | F12 | -179.6(3) | C16 | N4 | C14 | C13 | -174.3(3) | |
N1 | C1 | C2 | S1 | 22.8(4) | C17 | S3 | O1 | Cu1 | -93.0(2) | |
N1 | C3 | C4 | N2 | 0.3(4) | C17 | S3 | N5 | S4 | -97.5(2) | |
N1 | C3 | C4 | C5 | -178.0(3) | C18 | S4 | N5 | S3 | -88.0(3) | |
N2 | C4 | C5 | C6 | 1.5(5) | C19 | S5 | N6 | S6 | 89.9(3) | |
N2 | C8 | C9 | N3 | -4.0(4) | C20 | S6 | N6 | S5 | 94.6(3) | |
N2 | C8 | C9 | C10 | 177.8(3) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H1A | 1850.79 | 3614.76 | 5706.54 | 33 |
H1B | 5.19 | 2826.99 | 5268.59 | 33 |
H2A | 2700.97 | 2793.9 | 4401.8 | 45 |
H2B | 708.27 | 2380.33 | 3884.71 | 45 |
H5 | 2643.76 | -541.4 | 4766.16 | 33 |
H6 | 3212.82 | -1352.51 | 5743.65 | 35 |
H7 | 3383.68 | -519.6 | 7362.03 | 29 |
H10 | 3425.63 | 657.05 | 9081.31 | 27 |
H11 | 3562.68 | 2003.67 | 10549.5 | 29 |
H12 | 3179.03 | 3582.75 | 10651.26 | 24 |
H15A | 489.44 | 5587.01 | 9069.85 | 27 |
H15B | 2289.55 | 6386.36 | 9350.14 | 27 |
H16A | 1122.17 | 4829.19 | 7665.32 | 24 |
H16B | 3120.47 | 5289.11 | 8143.98 | 24 |
Refinement model description
Number of restraints - 443, number of constraints - unknown.
Details:
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
All non-hydrogen atoms
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
C1(H1A,H1B), C2(H2A,H2B), C15(H15A,H15B), C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12)
This report has been created with Olex2, compiled on 2020.12.01 svn.r5f60950 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.