Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805011621/hg6161sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805011621/hg6161Isup2.hkl |
CCDC reference: 271892
Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.
C41H32Cl4N4O2S | Dx = 1.396 Mg m−3 |
Mr = 786.6 | Melting point: 214 K |
Tetragonal, I4 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: I-4 | Cell parameters from 2525 reflections |
a = 25.035 (2) Å | θ = 2.5–20.9° |
c = 11.929 (2) Å | µ = 0.42 mm−1 |
V = 7476.6 (16) Å3 | T = 293 K |
Z = 8 | Block, colorless |
F(000) = 3248 | 0.40 × 0.36 × 0.24 mm |
Bruker SMART CCD area-detector diffractometer | 7655 independent reflections |
Radiation source: fine-focus sealed tube | 4391 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.049 |
φ and ω scans | θmax = 26.4°, θmin = 1.2° |
Absorption correction: multi-scan (SADABS; Bruker, 1997) | h = −29→31 |
Tmin = 0.826, Tmax = 0.905 | k = −31→29 |
21971 measured reflections | l = −14→10 |
Refinement on F2 | H-atom parameters constrained |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0888P)2 + 0.1414P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.049 | (Δ/σ)max = 0.004 |
wR(F2) = 0.168 | Δρmax = 0.49 e Å−3 |
S = 1.00 | Δρmin = −0.23 e Å−3 |
7655 reflections | Absolute structure: Flack (1983), 3609 Friedel pairs |
562 parameters | Absolute structure parameter: −0.10 (8) |
66 restraints |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
S1 | 0.87734 (5) | 0.13344 (4) | 1.01907 (10) | 0.0499 (3) | |
Cl1 | 0.71898 (7) | 0.15396 (8) | 1.1140 (2) | 0.1322 (9) | |
Cl2 | 0.68229 (8) | 0.01616 (8) | 0.78233 (19) | 0.1154 (7) | |
Cl3 | 0.61103 (5) | 0.32349 (6) | 1.16351 (14) | 0.0787 (4) | |
N1 | 0.88644 (14) | 0.23506 (14) | 0.9567 (3) | 0.0472 (9) | |
N2 | 0.85879 (14) | 0.21629 (14) | 1.1432 (3) | 0.0488 (9) | |
N3 | 0.87956 (17) | 0.06058 (17) | 1.3141 (4) | 0.0640 (11) | |
N4 | 0.99220 (16) | 0.07382 (17) | 1.1524 (4) | 0.0649 (11) | |
H4 | 1.0177 | 0.0601 | 1.1135 | 0.078* | |
O1 | 0.92356 (14) | 0.02172 (14) | 1.0872 (3) | 0.0677 (9) | |
O2 | 0.82943 (14) | 0.18224 (14) | 1.3074 (3) | 0.0657 (9) | |
C1 | 0.85993 (17) | 0.12016 (18) | 1.1656 (4) | 0.0493 (11) | |
C2 | 0.81117 (19) | 0.08106 (19) | 1.1861 (5) | 0.0599 (13) | |
H2A | 0.7863 | 0.1006 | 1.2346 | 0.072* | |
C3 | 0.8340 (2) | 0.0363 (2) | 1.2579 (5) | 0.0732 (16) | |
H3A | 0.8078 | 0.0239 | 1.3120 | 0.088* | |
H3B | 0.8451 | 0.0064 | 1.2118 | 0.088* | |
C4 | 0.90755 (18) | 0.09250 (18) | 1.2305 (4) | 0.0516 (11) | |
C5 | 0.9403 (2) | 0.0578 (2) | 1.1460 (4) | 0.0575 (12) | |
C6 | 0.99917 (19) | 0.1155 (2) | 1.2301 (4) | 0.0581 (12) | |
C7 | 0.95037 (19) | 0.12851 (19) | 1.2783 (4) | 0.0542 (12) | |
C8 | 0.9490 (2) | 0.1661 (2) | 1.3623 (5) | 0.0672 (14) | |
H8A | 0.9172 | 0.1743 | 1.3987 | 0.081* | |
C9 | 0.9969 (2) | 0.1920 (3) | 1.3919 (5) | 0.0820 (17) | |
H9A | 0.9964 | 0.2184 | 1.4468 | 0.098* | |
C10 | 1.0438 (2) | 0.1790 (3) | 1.3411 (6) | 0.0878 (19) | |
H10A | 1.0750 | 0.1964 | 1.3622 | 0.105* | |
C11 | 1.0458 (2) | 0.1403 (3) | 1.2588 (6) | 0.0844 (18) | |
H11A | 1.0778 | 0.1314 | 1.2239 | 0.101* | |
C12 | 0.9130 (3) | 0.0236 (3) | 1.3768 (5) | 0.0877 (18) | |
H12A | 0.9419 | 0.0428 | 1.4109 | 0.132* | |
H12B | 0.9270 | −0.0030 | 1.3269 | 0.132* | |
H12C | 0.8920 | 0.0066 | 1.4340 | 0.132* | |
C13 | 0.77989 (18) | 0.06592 (18) | 1.0845 (5) | 0.0566 (12) | |
C14 | 0.7367 (2) | 0.0950 (2) | 1.0464 (6) | 0.0814 (18) | |
C15 | 0.7059 (2) | 0.0799 (3) | 0.9552 (6) | 0.0869 (19) | |
H15A | 0.6759 | 0.0996 | 0.9352 | 0.104* | |
C16 | 0.7199 (2) | 0.0362 (2) | 0.8959 (6) | 0.0788 (17) | |
C17 | 0.7635 (2) | 0.0068 (2) | 0.9262 (6) | 0.0767 (17) | |
H17A | 0.7735 | −0.0229 | 0.8842 | 0.092* | |
C18 | 0.7929 (2) | 0.0213 (2) | 1.0199 (5) | 0.0710 (15) | |
H18A | 0.8223 | 0.0008 | 1.0403 | 0.085* | |
C19 | 0.84756 (18) | 0.17511 (19) | 1.2151 (4) | 0.0506 (11) | |
C20 | 0.87453 (16) | 0.20302 (17) | 1.0346 (4) | 0.0458 (10) | |
C21 | 0.8869 (2) | 0.29103 (18) | 0.9842 (4) | 0.0576 (12) | |
C22 | 0.8721 (2) | 0.30919 (18) | 1.0862 (5) | 0.0606 (13) | |
C23 | 0.84585 (17) | 0.27262 (18) | 1.1698 (4) | 0.0513 (11) | |
H23A | 0.8599 | 0.2809 | 1.2445 | 0.062* | |
C24 | 0.78635 (18) | 0.28248 (18) | 1.1703 (4) | 0.0520 (11) | |
C25 | 0.7593 (2) | 0.2937 (2) | 1.2681 (4) | 0.0611 (13) | |
H25A | 0.7774 | 0.2927 | 1.3361 | 0.073* | |
C26 | 0.7055 (2) | 0.3064 (2) | 1.2665 (5) | 0.0678 (14) | |
H26A | 0.6878 | 0.3147 | 1.3329 | 0.081* | |
C27 | 0.67852 (19) | 0.30681 (18) | 1.1667 (5) | 0.0573 (12) | |
C28 | 0.7031 (2) | 0.2953 (2) | 1.0702 (5) | 0.0757 (16) | |
H28A | 0.6842 | 0.2953 | 1.0030 | 0.091* | |
C29 | 0.7582 (2) | 0.2831 (2) | 1.0716 (5) | 0.0792 (18) | |
H29A | 0.7756 | 0.2755 | 1.0047 | 0.095* | |
Cl4 | 0.953 (3) | 0.4309 (11) | 0.3672 (15) | 0.106 (3) | 0.50 |
C32 | 0.9339 (8) | 0.3445 (7) | 0.6961 (12) | 0.094 (10) | 0.50 |
C33 | 0.9278 (9) | 0.3172 (5) | 0.5954 (16) | 0.074 (8) | 0.50 |
H33A | 0.9182 | 0.2814 | 0.5955 | 0.088* | 0.50 |
C34 | 0.9360 (8) | 0.3437 (7) | 0.4944 (12) | 0.082 (9) | 0.50 |
H34A | 0.9320 | 0.3255 | 0.4269 | 0.099* | 0.50 |
C35 | 0.9504 (9) | 0.3973 (7) | 0.4941 (10) | 0.137 (14) | 0.50 |
C36 | 0.9565 (7) | 0.4245 (5) | 0.5949 (13) | 0.113 (9) | 0.50 |
H36A | 0.9660 | 0.4604 | 0.5947 | 0.136* | 0.50 |
C37 | 0.9482 (5) | 0.3981 (7) | 0.6959 (10) | 0.098 (6) | 0.50 |
H37A | 0.9523 | 0.4163 | 0.7633 | 0.118* | 0.50 |
Cl4' | 0.958 (3) | 0.4283 (11) | 0.3637 (16) | 0.106 (3) | 0.50 |
C32' | 0.9229 (7) | 0.3403 (6) | 0.6855 (9) | 0.056 (4) | 0.50 |
C33' | 0.9332 (9) | 0.3122 (4) | 0.5873 (13) | 0.080 (10) | 0.50 |
H33B | 0.9333 | 0.2751 | 0.5878 | 0.096* | 0.50 |
C34' | 0.9433 (8) | 0.3397 (4) | 0.4883 (9) | 0.080 (9) | 0.50 |
H34B | 0.9502 | 0.3209 | 0.4226 | 0.096* | 0.50 |
C35' | 0.9431 (6) | 0.3952 (4) | 0.4875 (8) | 0.051 (4) | 0.50 |
C36' | 0.9328 (6) | 0.4232 (4) | 0.5857 (10) | 0.082 (5) | 0.50 |
H36B | 0.9327 | 0.4604 | 0.5852 | 0.099* | 0.50 |
C37' | 0.9227 (5) | 0.3958 (6) | 0.6847 (8) | 0.077 (5) | 0.50 |
H37B | 0.9158 | 0.4145 | 0.7504 | 0.093* | 0.50 |
C31 | 0.9144 (3) | 0.3121 (2) | 0.7952 (4) | 0.086 (2) | |
H31A | 0.8974 | 0.2784 | 0.7814 | 0.103* | 0.50 |
H31B | 0.9237 | 0.2749 | 0.7915 | 0.103* | 0.30 |
H31C | 0.9237 | 0.2749 | 0.7915 | 0.103* | 0.20 |
C30 | 0.9177 (3) | 0.3236 (4) | 0.9009 (8) | 0.064 (4) | 0.50 |
C38 | 0.9523 (4) | 0.3689 (4) | 0.9341 (10) | 0.079 (3) | 0.50 |
H38A | 0.9760 | 0.3568 | 0.9932 | 0.095* | 0.50 |
H38B | 0.9743 | 0.3786 | 0.8704 | 0.095* | 0.50 |
C39 | 0.9241 (6) | 0.4170 (4) | 0.9735 (11) | 0.107 (7) | 0.50 |
H39A | 0.9178 | 0.4399 | 0.9092 | 0.128* | 0.50 |
H39B | 0.9478 | 0.4361 | 1.0237 | 0.128* | 0.50 |
C40 | 0.8728 (5) | 0.4090 (5) | 1.0317 (11) | 0.086 (4) | 0.50 |
H40A | 0.8460 | 0.3994 | 0.9765 | 0.103* | 0.50 |
H40B | 0.8620 | 0.4427 | 1.0647 | 0.103* | 0.50 |
C30' | 0.8957 (6) | 0.3301 (7) | 0.8904 (11) | 0.034 (4) | 0.30 |
C38' | 0.8600 (9) | 0.3781 (9) | 0.8937 (18) | 0.092 (6) | 0.30 |
H38C | 0.8269 | 0.3692 | 0.9313 | 0.110* | 0.30 |
H38D | 0.8516 | 0.3893 | 0.8179 | 0.110* | 0.30 |
C39' | 0.8875 (12) | 0.4233 (6) | 0.9555 (11) | 0.119 (14) | 0.30 |
H39C | 0.8619 | 0.4515 | 0.9708 | 0.143* | 0.30 |
H39D | 0.9157 | 0.4381 | 0.9090 | 0.143* | 0.30 |
C40' | 0.9111 (7) | 0.4033 (7) | 1.0653 (14) | 0.087 (7) | 0.30 |
H40C | 0.9442 | 0.3844 | 1.0504 | 0.104* | 0.30 |
H40D | 0.9192 | 0.4334 | 1.1136 | 0.104* | 0.30 |
C30" | 0.8910 (7) | 0.3266 (15) | 0.8900 (19) | 0.064 (4) | 0.20 |
C38" | 0.8706 (16) | 0.3843 (19) | 0.882 (3) | 0.092 (6) | 0.20 |
H38E | 0.8972 | 0.4089 | 0.9104 | 0.110* | 0.20 |
H38F | 0.8633 | 0.3934 | 0.8041 | 0.110* | 0.20 |
C39" | 0.8201 (10) | 0.3880 (12) | 0.9503 (15) | 0.106 (11) | 0.20 |
H39E | 0.7964 | 0.4141 | 0.9165 | 0.127* | 0.20 |
H39F | 0.8022 | 0.3537 | 0.9496 | 0.127* | 0.20 |
C40" | 0.8312 (11) | 0.4039 (10) | 1.0693 (16) | 0.079 (9) | 0.20 |
H40E | 0.7983 | 0.4025 | 1.1122 | 0.095* | 0.20 |
H40F | 0.8442 | 0.4404 | 1.0711 | 0.095* | 0.20 |
C41 | 0.8728 (3) | 0.3667 (2) | 1.1232 (5) | 0.0809 (17) | |
H41A | 0.9041 | 0.3716 | 1.1686 | 0.097* | 0.50 |
H41B | 0.8423 | 0.3725 | 1.1704 | 0.097* | 0.50 |
H41C | 0.8812 | 0.3672 | 1.2017 | 0.097* | 0.30 |
H41D | 0.8378 | 0.3817 | 1.1143 | 0.097* | 0.30 |
H41E | 0.9068 | 0.3823 | 1.1050 | 0.097* | 0.20 |
H41F | 0.8688 | 0.3676 | 1.2032 | 0.097* | 0.20 |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.0590 (7) | 0.0495 (6) | 0.0410 (6) | 0.0031 (5) | 0.0016 (5) | −0.0026 (5) |
Cl1 | 0.0925 (12) | 0.1111 (14) | 0.193 (2) | 0.0435 (11) | −0.0403 (14) | −0.0532 (16) |
Cl2 | 0.1005 (13) | 0.1114 (13) | 0.1343 (17) | −0.0073 (10) | −0.0487 (13) | −0.0048 (12) |
Cl3 | 0.0586 (8) | 0.0682 (8) | 0.1093 (12) | 0.0072 (6) | −0.0049 (8) | −0.0023 (8) |
N1 | 0.055 (2) | 0.046 (2) | 0.041 (2) | −0.0061 (17) | 0.0010 (17) | 0.0006 (17) |
N2 | 0.051 (2) | 0.054 (2) | 0.042 (2) | 0.0080 (18) | 0.0027 (17) | −0.0059 (18) |
N3 | 0.067 (3) | 0.072 (3) | 0.052 (2) | 0.002 (2) | 0.008 (2) | 0.017 (2) |
N4 | 0.052 (2) | 0.080 (3) | 0.063 (3) | 0.016 (2) | 0.010 (2) | −0.015 (2) |
O1 | 0.078 (2) | 0.061 (2) | 0.064 (2) | 0.0044 (18) | −0.0014 (19) | −0.0130 (19) |
O2 | 0.074 (2) | 0.080 (2) | 0.0426 (19) | 0.0193 (18) | 0.0127 (17) | 0.0001 (17) |
C1 | 0.050 (2) | 0.053 (3) | 0.045 (3) | 0.008 (2) | 0.007 (2) | 0.003 (2) |
C2 | 0.053 (3) | 0.059 (3) | 0.068 (3) | 0.006 (2) | 0.010 (3) | 0.007 (3) |
C3 | 0.077 (4) | 0.071 (4) | 0.072 (4) | −0.009 (3) | 0.006 (3) | 0.019 (3) |
C4 | 0.055 (3) | 0.058 (3) | 0.042 (3) | 0.006 (2) | 0.007 (2) | 0.004 (2) |
C5 | 0.061 (3) | 0.063 (3) | 0.049 (3) | 0.019 (3) | 0.002 (2) | 0.004 (3) |
C6 | 0.054 (3) | 0.068 (3) | 0.052 (3) | 0.008 (2) | −0.004 (2) | −0.006 (2) |
C7 | 0.060 (3) | 0.061 (3) | 0.042 (3) | 0.013 (2) | −0.004 (2) | 0.001 (2) |
C8 | 0.061 (3) | 0.079 (4) | 0.062 (3) | 0.015 (3) | −0.006 (3) | −0.007 (3) |
C9 | 0.085 (4) | 0.097 (4) | 0.064 (4) | 0.013 (4) | −0.020 (3) | −0.016 (3) |
C10 | 0.066 (4) | 0.113 (5) | 0.084 (4) | −0.001 (4) | −0.015 (3) | −0.018 (4) |
C11 | 0.053 (3) | 0.119 (5) | 0.081 (4) | 0.007 (3) | −0.003 (3) | −0.018 (4) |
C12 | 0.096 (4) | 0.098 (4) | 0.069 (4) | 0.014 (4) | 0.002 (3) | 0.032 (3) |
C13 | 0.045 (3) | 0.051 (3) | 0.074 (3) | −0.005 (2) | −0.001 (2) | 0.008 (3) |
C14 | 0.053 (3) | 0.066 (3) | 0.125 (6) | 0.008 (3) | 0.005 (3) | −0.005 (4) |
C15 | 0.056 (3) | 0.085 (4) | 0.119 (6) | 0.005 (3) | −0.021 (4) | 0.000 (4) |
C16 | 0.069 (4) | 0.066 (4) | 0.102 (5) | −0.009 (3) | −0.017 (3) | 0.010 (4) |
C17 | 0.076 (4) | 0.060 (3) | 0.094 (5) | 0.002 (3) | −0.013 (3) | −0.004 (3) |
C18 | 0.063 (3) | 0.057 (3) | 0.093 (4) | 0.004 (2) | −0.005 (3) | −0.001 (3) |
C19 | 0.046 (3) | 0.063 (3) | 0.043 (3) | 0.007 (2) | −0.002 (2) | 0.003 (2) |
C20 | 0.041 (2) | 0.051 (3) | 0.045 (3) | 0.0018 (19) | −0.006 (2) | −0.013 (2) |
C21 | 0.071 (3) | 0.050 (3) | 0.052 (3) | −0.005 (2) | −0.002 (3) | −0.004 (2) |
C22 | 0.069 (3) | 0.051 (3) | 0.062 (3) | 0.003 (2) | 0.001 (3) | −0.005 (3) |
C23 | 0.055 (3) | 0.056 (3) | 0.043 (3) | 0.003 (2) | −0.005 (2) | −0.014 (2) |
C24 | 0.053 (3) | 0.052 (3) | 0.051 (3) | 0.008 (2) | −0.005 (2) | −0.005 (2) |
C25 | 0.066 (3) | 0.072 (3) | 0.045 (3) | 0.011 (3) | 0.000 (2) | 0.008 (2) |
C26 | 0.070 (4) | 0.077 (4) | 0.056 (3) | 0.010 (3) | 0.017 (3) | 0.008 (3) |
C27 | 0.057 (3) | 0.049 (3) | 0.066 (3) | 0.004 (2) | −0.005 (3) | 0.003 (2) |
C28 | 0.068 (4) | 0.098 (4) | 0.061 (4) | 0.018 (3) | −0.016 (3) | −0.017 (3) |
C29 | 0.078 (4) | 0.108 (5) | 0.052 (3) | 0.030 (3) | −0.016 (3) | −0.024 (3) |
Cl4 | 0.140 (8) | 0.099 (2) | 0.0795 (13) | −0.005 (3) | −0.0026 (18) | 0.0287 (14) |
C32 | 0.123 (18) | 0.062 (13) | 0.097 (16) | −0.034 (11) | 0.011 (12) | 0.015 (12) |
C33 | 0.059 (11) | 0.060 (12) | 0.10 (2) | 0.001 (9) | 0.027 (12) | −0.010 (13) |
C34 | 0.053 (9) | 0.13 (2) | 0.060 (14) | −0.007 (10) | 0.022 (9) | −0.024 (13) |
C35 | 0.149 (16) | 0.128 (16) | 0.134 (16) | −0.002 (9) | 0.004 (9) | 0.002 (10) |
C36 | 0.18 (3) | 0.070 (11) | 0.085 (13) | −0.022 (10) | 0.023 (13) | 0.010 (10) |
C37 | 0.104 (13) | 0.087 (11) | 0.104 (12) | −0.034 (10) | −0.003 (10) | 0.012 (9) |
Cl4' | 0.140 (8) | 0.099 (2) | 0.0795 (13) | −0.005 (3) | −0.0026 (18) | 0.0287 (14) |
C32' | 0.077 (9) | 0.041 (9) | 0.049 (9) | −0.013 (7) | 0.019 (7) | −0.008 (7) |
C33' | 0.15 (3) | 0.047 (10) | 0.048 (12) | −0.018 (11) | 0.039 (13) | −0.006 (9) |
C34' | 0.121 (19) | 0.047 (10) | 0.073 (15) | 0.000 (10) | 0.038 (12) | 0.012 (9) |
C35' | 0.059 (7) | 0.037 (7) | 0.057 (7) | −0.012 (5) | 0.005 (5) | 0.005 (5) |
C36' | 0.109 (14) | 0.040 (7) | 0.099 (13) | −0.011 (7) | −0.004 (9) | 0.007 (8) |
C37' | 0.107 (9) | 0.062 (7) | 0.063 (7) | −0.016 (7) | 0.008 (6) | −0.002 (6) |
C31 | 0.137 (6) | 0.045 (3) | 0.076 (4) | −0.004 (3) | 0.031 (4) | −0.002 (3) |
C30 | 0.062 (7) | 0.057 (6) | 0.073 (7) | 0.004 (6) | 0.003 (6) | −0.005 (5) |
C38 | 0.088 (8) | 0.083 (8) | 0.068 (7) | −0.016 (7) | 0.010 (6) | −0.001 (6) |
C39 | 0.20 (2) | 0.066 (10) | 0.055 (8) | −0.034 (11) | −0.005 (11) | 0.016 (7) |
C40 | 0.092 (8) | 0.073 (7) | 0.094 (8) | −0.006 (7) | 0.019 (7) | −0.018 (7) |
C30' | 0.040 (8) | 0.028 (9) | 0.033 (9) | −0.001 (7) | −0.016 (7) | 0.003 (7) |
C38' | 0.108 (15) | 0.077 (11) | 0.091 (11) | 0.020 (10) | 0.038 (10) | 0.002 (9) |
C39' | 0.23 (4) | 0.048 (14) | 0.080 (19) | 0.042 (19) | −0.02 (2) | −0.030 (13) |
C40' | 0.117 (19) | 0.040 (10) | 0.103 (18) | −0.034 (12) | 0.018 (15) | −0.009 (11) |
C30" | 0.062 (7) | 0.057 (6) | 0.073 (7) | 0.004 (6) | 0.003 (6) | −0.005 (5) |
C38" | 0.108 (15) | 0.077 (11) | 0.091 (11) | 0.020 (10) | 0.038 (10) | 0.002 (9) |
C39" | 0.106 (14) | 0.100 (14) | 0.111 (14) | 0.001 (9) | −0.004 (10) | −0.002 (9) |
C40" | 0.11 (2) | 0.056 (16) | 0.070 (19) | 0.044 (17) | 0.004 (17) | −0.006 (14) |
C41 | 0.104 (4) | 0.061 (3) | 0.078 (4) | 0.006 (3) | 0.003 (3) | −0.024 (3) |
S1—C20 | 1.753 (4) | Cl4—C35 | 1.733 (8) |
S1—C1 | 1.832 (5) | C32—C33 | 1.3900 |
Cl1—C14 | 1.739 (6) | C32—C37 | 1.3900 |
Cl2—C16 | 1.724 (7) | C32—C31 | 1.513 (8) |
Cl3—C27 | 1.741 (5) | C33—C34 | 1.3900 |
N1—C20 | 1.264 (6) | C33—H33A | 0.9300 |
N1—C21 | 1.439 (6) | C34—C35 | 1.3900 |
N2—C19 | 1.370 (6) | C34—H34A | 0.9300 |
N2—C20 | 1.394 (6) | C35—C36 | 1.3900 |
N2—C23 | 1.481 (6) | C36—C37 | 1.3900 |
N3—C12 | 1.455 (7) | C36—H36A | 0.9300 |
N3—C3 | 1.456 (7) | C37—H37A | 0.9300 |
N3—C4 | 1.457 (6) | Cl4'—C35' | 1.732 (8) |
N4—C5 | 1.363 (6) | C32'—C33' | 1.3900 |
N4—C6 | 1.406 (6) | C32'—C37' | 1.3900 |
N4—H4 | 0.8600 | C32'—C31 | 1.502 (7) |
O1—C5 | 1.217 (6) | C33'—C34' | 1.3900 |
O2—C19 | 1.204 (5) | C33'—H33B | 0.9300 |
C1—C19 | 1.529 (7) | C34'—C35' | 1.3900 |
C1—C4 | 1.581 (6) | C34'—H34B | 0.9300 |
C1—C2 | 1.584 (7) | C35'—C36' | 1.3900 |
C2—C13 | 1.492 (7) | C36'—C37' | 1.3900 |
C2—C3 | 1.521 (7) | C36'—H36B | 0.9300 |
C2—H2A | 0.9800 | C37'—H37B | 0.9300 |
C3—H3A | 0.9700 | C31—C30 | 1.296 (9) |
C3—H3B | 0.9700 | C31—C30' | 1.309 (9) |
C4—C7 | 1.512 (7) | C31—C30" | 1.324 (10) |
C4—C5 | 1.563 (7) | C31—H31A | 0.9600 |
C6—C11 | 1.366 (8) | C31—H31B | 0.9600 |
C6—C7 | 1.389 (7) | C31—H31C | 0.9600 |
C7—C8 | 1.376 (7) | C30—C38 | 1.480 (9) |
C8—C9 | 1.407 (8) | C38—C39 | 1.472 (8) |
C8—H8A | 0.9300 | C38—H38A | 0.9700 |
C9—C10 | 1.362 (8) | C38—H38B | 0.9700 |
C9—H9A | 0.9300 | C39—C40 | 1.475 (9) |
C10—C11 | 1.380 (9) | C39—H39A | 0.9700 |
C10—H10A | 0.9300 | C39—H39B | 0.9700 |
C11—H11A | 0.9300 | C40—C41 | 1.521 (9) |
C12—H12A | 0.9600 | C40—H40A | 0.9700 |
C12—H12B | 0.9600 | C40—H40B | 0.9700 |
C12—H12C | 0.9600 | C30'—C38' | 1.498 (10) |
C13—C14 | 1.381 (7) | C38'—C39' | 1.516 (10) |
C13—C18 | 1.395 (7) | C38'—H38C | 0.9700 |
C14—C15 | 1.386 (9) | C38'—H38D | 0.9700 |
C15—C16 | 1.350 (9) | C39'—C40' | 1.522 (9) |
C15—H15A | 0.9300 | C39'—H39C | 0.9700 |
C16—C17 | 1.365 (8) | C39'—H39D | 0.9700 |
C17—C18 | 1.388 (8) | C40'—C41 | 1.495 (9) |
C17—H17A | 0.9300 | C40'—H40C | 0.9700 |
C18—H18A | 0.9300 | C40'—H40D | 0.9700 |
C21—C22 | 1.351 (7) | C40'—H41E | 0.7161 |
C21—C30" | 1.44 (4) | C30"—C38" | 1.54 (5) |
C21—C30 | 1.499 (13) | C38"—C39" | 1.508 (10) |
C21—C30' | 1.50 (2) | C38"—H38E | 0.9700 |
C22—C23 | 1.505 (7) | C38"—H38F | 0.9700 |
C22—C41 | 1.505 (7) | C39"—C40" | 1.500 (10) |
C23—C24 | 1.510 (6) | C39"—H39E | 0.9700 |
C23—H23A | 0.9800 | C39"—H39F | 0.9700 |
C24—C29 | 1.372 (7) | C40"—C41 | 1.540 (10) |
C24—C25 | 1.378 (7) | C40"—H40E | 0.9700 |
C25—C26 | 1.383 (7) | C40"—H40F | 0.9700 |
C25—H25A | 0.9300 | C40"—H41D | 0.7908 |
C26—C27 | 1.369 (7) | C41—H41A | 0.9602 |
C26—H26A | 0.9300 | C41—H41B | 0.9600 |
C27—C28 | 1.337 (7) | C41—H41C | 0.9601 |
C28—C29 | 1.413 (8) | C41—H41D | 0.9599 |
C28—H28A | 0.9300 | C41—H41E | 0.9602 |
C29—H29A | 0.9300 | C41—H41F | 0.9600 |
C20—S1—C1 | 94.0 (2) | C30'—C31—C30" | 6.3 (13) |
C20—N1—C21 | 116.9 (4) | C30—C31—C32' | 137.2 (9) |
C19—N2—C20 | 117.4 (4) | C30'—C31—C32' | 130.2 (12) |
C19—N2—C23 | 122.5 (4) | C30"—C31—C32' | 133 (2) |
C20—N2—C23 | 119.2 (4) | C30—C31—C32 | 128.3 (11) |
C12—N3—C3 | 114.9 (5) | C30'—C31—C32 | 127.5 (13) |
C12—N3—C4 | 115.1 (4) | C30"—C31—C32 | 132 (2) |
C3—N3—C4 | 106.9 (4) | C32'—C31—C32 | 12.2 (14) |
C5—N4—C6 | 112.0 (4) | C30—C31—H31A | 113.0 |
C5—N4—H4 | 124.0 | C30'—C31—H31A | 107.0 |
C6—N4—H4 | 124.0 | C30"—C31—H31A | 101.1 |
C19—C1—C4 | 111.0 (4) | C32'—C31—H31A | 109.0 |
C19—C1—C2 | 109.9 (4) | C32—C31—H31A | 118.7 |
C4—C1—C2 | 103.6 (3) | C30—C31—H31B | 104.2 |
C19—C1—S1 | 104.7 (3) | C30'—C31—H31B | 117.4 |
C4—C1—S1 | 111.6 (3) | C30"—C31—H31B | 114.3 |
C2—C1—S1 | 116.3 (3) | C32'—C31—H31B | 112.4 |
C13—C2—C3 | 117.9 (4) | C32—C31—H31B | 113.9 |
C13—C2—C1 | 115.8 (4) | H31A—C31—H31B | 41.2 |
C3—C2—C1 | 104.6 (4) | C30—C31—H31C | 104.2 |
C13—C2—H2A | 105.8 | C30'—C31—H31C | 117.4 |
C3—C2—H2A | 105.8 | C30"—C31—H31C | 114.3 |
C1—C2—H2A | 105.8 | C32'—C31—H31C | 112.4 |
N3—C3—C2 | 104.2 (4) | C32—C31—H31C | 113.9 |
N3—C3—H3A | 110.9 | H31A—C31—H31C | 41.2 |
C2—C3—H3A | 110.9 | H31B—C31—H31C | 0.0 |
N3—C3—H3B | 110.9 | C31—C30—C38 | 117.9 (11) |
C2—C3—H3B | 110.9 | C31—C30—C21 | 119.4 (8) |
H3A—C3—H3B | 108.9 | C38—C30—C21 | 122.7 (8) |
N3—C4—C7 | 114.2 (4) | C39—C38—C30 | 115.6 (7) |
N3—C4—C5 | 112.9 (4) | C39—C38—H38A | 108.4 |
C7—C4—C5 | 101.7 (4) | C30—C38—H38A | 108.4 |
N3—C4—C1 | 102.3 (3) | C39—C38—H38B | 108.4 |
C7—C4—C1 | 117.2 (4) | C30—C38—H38B | 108.4 |
C5—C4—C1 | 108.8 (4) | H38A—C38—H38B | 107.4 |
O1—C5—N4 | 125.4 (4) | C38—C39—C40 | 117.2 (7) |
O1—C5—C4 | 127.2 (5) | C38—C39—H39A | 108.0 |
N4—C5—C4 | 107.4 (4) | C40—C39—H39A | 108.0 |
C11—C6—C7 | 122.8 (5) | C38—C39—H39B | 108.0 |
C11—C6—N4 | 127.5 (5) | C40—C39—H39B | 108.0 |
C7—C6—N4 | 109.7 (4) | H39A—C39—H39B | 107.2 |
C8—C7—C6 | 118.9 (5) | C39—C40—C41 | 115.5 (8) |
C8—C7—C4 | 131.7 (4) | C39—C40—H40A | 108.4 |
C6—C7—C4 | 109.1 (4) | C41—C40—H40A | 108.4 |
C7—C8—C9 | 118.5 (5) | C39—C40—H40B | 108.4 |
C7—C8—H8A | 120.8 | C41—C40—H40B | 108.4 |
C9—C8—H8A | 120.8 | H40A—C40—H40B | 107.5 |
C10—C9—C8 | 120.8 (6) | C39—C40—H41D | 152.7 |
C10—C9—H9A | 119.6 | C41—C40—H41D | 37.2 |
C8—C9—H9A | 119.6 | H40A—C40—H41D | 86.0 |
C9—C10—C11 | 121.1 (6) | H40B—C40—H41D | 88.2 |
C9—C10—H10A | 119.4 | C39—C40—H41E | 80.0 |
C11—C10—H10A | 119.4 | C41—C40—H41E | 38.2 |
C6—C11—C10 | 117.8 (5) | H40A—C40—H41E | 136.9 |
C6—C11—H11A | 121.1 | H40B—C40—H41E | 109.5 |
C10—C11—H11A | 121.1 | H41D—C40—H41E | 73.9 |
N3—C12—H12A | 109.5 | C31—C30'—C38' | 120.9 (16) |
N3—C12—H12B | 109.5 | C31—C30'—C21 | 118.3 (13) |
H12A—C12—H12B | 109.5 | C38'—C30'—C21 | 114.6 (12) |
N3—C12—H12C | 109.5 | C30'—C38'—C39' | 110.0 (9) |
H12A—C12—H12C | 109.5 | C30'—C38'—H38C | 109.7 |
H12B—C12—H12C | 109.5 | C39'—C38'—H38C | 109.7 |
C14—C13—C18 | 115.1 (5) | C30'—C38'—H38D | 109.7 |
C14—C13—C2 | 123.0 (5) | C39'—C38'—H38D | 109.7 |
C18—C13—C2 | 121.9 (4) | H38C—C38'—H38D | 108.2 |
C13—C14—C15 | 123.4 (6) | C38'—C39'—C40' | 110.4 (8) |
C13—C14—Cl1 | 119.6 (5) | C38'—C39'—H39C | 109.6 |
C15—C14—Cl1 | 117.0 (5) | C40'—C39'—H39C | 109.6 |
C16—C15—C14 | 119.2 (5) | C38'—C39'—H39D | 109.6 |
C16—C15—H15A | 120.4 | C40'—C39'—H39D | 109.6 |
C14—C15—H15A | 120.4 | H39C—C39'—H39D | 108.1 |
C15—C16—C17 | 120.4 (6) | C41—C40'—C39' | 110.5 (9) |
C15—C16—Cl2 | 120.4 (5) | C41—C40'—H40C | 109.6 |
C17—C16—Cl2 | 119.2 (5) | C39'—C40'—H40C | 109.6 |
C16—C17—C18 | 119.7 (6) | C41—C40'—H40D | 109.6 |
C16—C17—H17A | 120.1 | C39'—C40'—H40D | 109.6 |
C18—C17—H17A | 120.1 | H40C—C40'—H40D | 108.1 |
C17—C18—C13 | 122.1 (5) | C41—C40'—H41A | 37.7 |
C17—C18—H18A | 119.0 | C39'—C40'—H41A | 148.1 |
C13—C18—H18A | 119.0 | H40C—C40'—H41A | 89.6 |
O2—C19—N2 | 122.6 (4) | H40D—C40'—H41A | 86.9 |
O2—C19—C1 | 124.3 (4) | C41—C40'—H41E | 31.5 |
N2—C19—C1 | 113.2 (4) | C39'—C40'—H41E | 138.8 |
N1—C20—N2 | 126.8 (4) | H40C—C40'—H41E | 83.9 |
N1—C20—S1 | 122.9 (3) | H40D—C40'—H41E | 102.1 |
N2—C20—S1 | 110.3 (3) | H41A—C40'—H41E | 15.2 |
C22—C21—C30" | 121.1 (9) | C31—C30"—C21 | 122 (3) |
C22—C21—N1 | 122.1 (4) | C31—C30"—C38" | 110 (3) |
C30"—C21—N1 | 115.2 (9) | C21—C30"—C38" | 127.5 (11) |
C22—C21—C30 | 123.7 (5) | C39"—C38"—C30" | 108 (3) |
C30"—C21—C30 | 26.8 (8) | C39"—C38"—H38E | 110.2 |
N1—C21—C30 | 112.5 (4) | C30"—C38"—H38E | 110.2 |
C22—C21—C30' | 119.5 (6) | C39"—C38"—H38F | 110.2 |
C30"—C21—C30' | 5.1 (9) | C30"—C38"—H38F | 110.2 |
N1—C21—C30' | 117.7 (6) | H38E—C38"—H38F | 108.5 |
C30—C21—C30' | 22.6 (6) | C40"—C39"—C38" | 112.1 (10) |
C21—C22—C23 | 120.8 (4) | C40"—C39"—H39E | 109.2 |
C21—C22—C41 | 125.6 (5) | C38"—C39"—H39E | 109.2 |
C23—C22—C41 | 113.1 (4) | C40"—C39"—H39F | 109.2 |
N2—C23—C22 | 110.0 (4) | C38"—C39"—H39F | 109.2 |
N2—C23—C24 | 111.9 (4) | H39E—C39"—H39F | 107.9 |
C22—C23—C24 | 109.5 (4) | C39"—C40"—C41 | 111.0 (9) |
N2—C23—H23A | 108.5 | C39"—C40"—H40E | 109.4 |
C22—C23—H23A | 108.5 | C41—C40"—H40E | 109.4 |
C24—C23—H23A | 108.5 | C39"—C40"—H40F | 109.4 |
C29—C24—C25 | 118.1 (4) | C41—C40"—H40F | 109.4 |
C29—C24—C23 | 120.4 (5) | H40E—C40"—H40F | 108.0 |
C25—C24—C23 | 121.5 (4) | C39"—C40"—H41B | 132.2 |
C24—C25—C26 | 120.9 (5) | C41—C40"—H41B | 37.2 |
C24—C25—H25A | 119.5 | H40E—C40"—H41B | 73.0 |
C26—C25—H25A | 119.5 | H40F—C40"—H41B | 115.0 |
C27—C26—C25 | 119.6 (5) | C39"—C40"—H41D | 119.6 |
C27—C26—H26A | 120.2 | C41—C40"—H41D | 31.6 |
C25—C26—H26A | 120.2 | H40E—C40"—H41D | 78.2 |
C28—C27—C26 | 121.4 (5) | H40F—C40"—H41D | 125.3 |
C28—C27—Cl3 | 118.6 (4) | H41B—C40"—H41D | 12.8 |
C26—C27—Cl3 | 120.0 (4) | C40'—C41—C22 | 117.3 (9) |
C27—C28—C29 | 119.0 (5) | C40'—C41—C40 | 40.8 (8) |
C27—C28—H28A | 120.5 | C22—C41—C40 | 117.1 (7) |
C29—C28—H28A | 120.5 | C40'—C41—C40" | 82.6 (15) |
C24—C29—C28 | 121.0 (5) | C22—C41—C40" | 116.7 (10) |
C24—C29—H29A | 119.5 | C40—C41—C40" | 43.8 (13) |
C28—C29—H29A | 119.5 | C40'—C41—H41A | 70.0 |
C33—C32—C37 | 120.0 | C22—C41—H41A | 107.3 |
C33—C32—C31 | 112.2 (13) | C40—C41—H41A | 108.4 |
C37—C32—C31 | 127.0 (13) | C40"—C41—H41A | 135.3 |
C34—C33—C32 | 120.0 | C40'—C41—H41B | 133.4 |
C34—C33—H33A | 120.0 | C22—C41—H41B | 108.0 |
C32—C33—H33A | 120.0 | C40—C41—H41B | 108.3 |
C35—C34—C33 | 120.0 | C40"—C41—H41B | 67.2 |
C35—C34—H34A | 120.0 | H41A—C41—H41B | 107.4 |
C33—C34—H34A | 120.0 | C40'—C41—H41C | 107.7 |
C34—C35—C36 | 120.0 | C22—C41—H41C | 107.5 |
C34—C35—Cl4 | 118.7 (7) | C40—C41—H41C | 133.8 |
C36—C35—Cl4 | 120.9 (7) | C40"—C41—H41C | 123.2 |
C37—C36—C35 | 120.0 | H41A—C41—H41C | 43.1 |
C37—C36—H36A | 120.0 | H41B—C41—H41C | 66.4 |
C35—C36—H36A | 120.0 | C40'—C41—H41D | 107.2 |
C36—C37—C32 | 120.0 | C22—C41—H41D | 109.3 |
C36—C37—H37A | 120.0 | C40—C41—H41D | 69.3 |
C32—C37—H37A | 120.0 | C40"—C41—H41D | 25.6 |
C33'—C32'—C37' | 120.0 | H41A—C41—H41D | 139.3 |
C33'—C32'—C31 | 121.6 (10) | H41B—C41—H41D | 43.8 |
C37'—C32'—C31 | 118.4 (10) | H41C—C41—H41D | 107.6 |
C34'—C33'—C32' | 120.0 | C40'—C41—H41E | 22.9 |
C34'—C33'—H33B | 120.0 | C22—C41—H41E | 109.4 |
C32'—C33'—H33B | 120.0 | C40—C41—H41E | 63.6 |
C33'—C34'—C35' | 120.0 | C40"—C41—H41E | 105.1 |
C33'—C34'—H34B | 120.0 | H41A—C41—H41E | 49.7 |
C35'—C34'—H34B | 120.0 | H41B—C41—H41E | 140.8 |
C36'—C35'—C34' | 120.0 | H41C—C41—H41E | 91.3 |
C36'—C35'—Cl4' | 121.0 (7) | H41D—C41—H41E | 128.7 |
C34'—C35'—Cl4' | 118.9 (7) | C40'—C41—H41F | 120.8 |
C35'—C36'—C37' | 120.0 | C22—C41—H41F | 108.3 |
C35'—C36'—H36B | 120.0 | C40—C41—H41F | 134.1 |
C37'—C36'—H36B | 120.0 | C40"—C41—H41F | 109.1 |
C36'—C37'—C32' | 120.0 | H41A—C41—H41F | 61.5 |
C36'—C37'—H37B | 120.0 | H41B—C41—H41F | 47.8 |
C32'—C37'—H37B | 120.0 | H41C—C41—H41F | 18.7 |
C30—C31—C30' | 26.1 (8) | H41D—C41—H41F | 90.2 |
C30—C31—C30" | 30.2 (10) | H41E—C41—H41F | 108.0 |
C20—S1—C1—C19 | 5.4 (3) | C24—C25—C26—C27 | 1.3 (8) |
C20—S1—C1—C4 | −114.7 (3) | C25—C26—C27—C28 | −0.3 (8) |
C20—S1—C1—C2 | 126.8 (3) | C25—C26—C27—Cl3 | −179.3 (4) |
C19—C1—C2—C13 | 109.9 (5) | C26—C27—C28—C29 | −0.7 (9) |
C4—C1—C2—C13 | −131.5 (4) | Cl3—C27—C28—C29 | 178.3 (5) |
S1—C1—C2—C13 | −8.8 (5) | C25—C24—C29—C28 | 0.4 (8) |
C19—C1—C2—C3 | −118.6 (4) | C23—C24—C29—C28 | −176.4 (5) |
C4—C1—C2—C3 | 0.0 (5) | C27—C28—C29—C24 | 0.6 (9) |
S1—C1—C2—C3 | 122.8 (4) | C37—C32—C33—C34 | 0.0 |
C12—N3—C3—C2 | −172.0 (4) | C31—C32—C33—C34 | 170.4 (17) |
C4—N3—C3—C2 | −42.8 (5) | C32—C33—C34—C35 | 0.0 |
C13—C2—C3—N3 | 154.9 (4) | C33—C34—C35—C36 | 0.0 |
C1—C2—C3—N3 | 24.5 (5) | C33—C34—C35—Cl4 | −173 (3) |
C12—N3—C4—C7 | −61.3 (6) | C34—C35—C36—C37 | 0.0 |
C3—N3—C4—C7 | 169.6 (4) | Cl4—C35—C36—C37 | 173 (3) |
C12—N3—C4—C5 | 54.2 (6) | C35—C36—C37—C32 | 0.0 |
C3—N3—C4—C5 | −74.8 (5) | C33—C32—C37—C36 | 0.0 |
C12—N3—C4—C1 | 170.9 (5) | C31—C32—C37—C36 | −168.8 (19) |
C3—N3—C4—C1 | 41.9 (5) | C37'—C32'—C33'—C34' | 0.0 |
C19—C1—C4—N3 | 93.5 (4) | C31—C32'—C33'—C34' | −177.0 (15) |
C2—C1—C4—N3 | −24.3 (5) | C32'—C33'—C34'—C35' | 0.0 |
S1—C1—C4—N3 | −150.2 (3) | C33'—C34'—C35'—C36' | 0.0 |
C19—C1—C4—C7 | −32.3 (5) | C33'—C34'—C35'—Cl4' | 178 (3) |
C2—C1—C4—C7 | −150.1 (4) | C34'—C35'—C36'—C37' | 0.0 |
S1—C1—C4—C7 | 84.0 (4) | Cl4'—C35'—C36'—C37' | −178 (3) |
C19—C1—C4—C5 | −146.9 (4) | C35'—C36'—C37'—C32' | 0.0 |
C2—C1—C4—C5 | 95.3 (4) | C33'—C32'—C37'—C36' | 0.0 |
S1—C1—C4—C5 | −30.6 (4) | C31—C32'—C37'—C36' | 177.1 (14) |
C6—N4—C5—O1 | −178.3 (5) | C33'—C32'—C31—C30 | 158.0 (10) |
C6—N4—C5—C4 | −0.4 (5) | C37'—C32'—C31—C30 | −19 (2) |
N3—C4—C5—O1 | 55.8 (7) | C33'—C32'—C31—C30' | −166.9 (12) |
C7—C4—C5—O1 | 178.7 (5) | C37'—C32'—C31—C30' | 16 (2) |
C1—C4—C5—O1 | −57.0 (6) | C33'—C32'—C31—C30" | −159.2 (11) |
N3—C4—C5—N4 | −122.0 (4) | C37'—C32'—C31—C30" | 24 (2) |
C7—C4—C5—N4 | 0.9 (5) | C33'—C32'—C31—C32 | 111 (7) |
C1—C4—C5—N4 | 125.2 (4) | C37'—C32'—C31—C32 | −66 (6) |
C5—N4—C6—C11 | 178.8 (6) | C33—C32—C31—C30 | 174.6 (8) |
C5—N4—C6—C7 | −0.2 (6) | C37—C32—C31—C30 | −16 (2) |
C11—C6—C7—C8 | −3.3 (8) | C33—C32—C31—C30' | −152.2 (13) |
N4—C6—C7—C8 | 175.8 (5) | C37—C32—C31—C30' | 17 (2) |
C11—C6—C7—C4 | −178.3 (5) | C33—C32—C31—C30" | −145.9 (15) |
N4—C6—C7—C4 | 0.8 (6) | C37—C32—C31—C30" | 24 (2) |
N3—C4—C7—C8 | −53.2 (7) | C33—C32—C31—C32' | −45 (6) |
C5—C4—C7—C8 | −175.1 (5) | C37—C32—C31—C32' | 125 (7) |
C1—C4—C7—C8 | 66.4 (7) | C30'—C31—C30—C38 | −110 (2) |
N3—C4—C7—C6 | 120.9 (4) | C30"—C31—C30—C38 | −120 (4) |
C5—C4—C7—C6 | −1.0 (5) | C32'—C31—C30—C38 | −23.0 (13) |
C1—C4—C7—C6 | −119.5 (4) | C32—C31—C30—C38 | −11.6 (12) |
C6—C7—C8—C9 | 3.4 (8) | C30'—C31—C30—C21 | 70 (2) |
C4—C7—C8—C9 | 177.1 (5) | C30"—C31—C30—C21 | 60 (4) |
C7—C8—C9—C10 | −2.1 (9) | C32'—C31—C30—C21 | 157.3 (12) |
C8—C9—C10—C11 | 0.4 (10) | C32—C31—C30—C21 | 168.7 (12) |
C7—C6—C11—C10 | 1.6 (10) | C22—C21—C30—C31 | −156.0 (6) |
N4—C6—C11—C10 | −177.3 (6) | C30"—C21—C30—C31 | −62.8 (19) |
C9—C10—C11—C6 | −0.1 (10) | N1—C21—C30—C31 | 38.8 (5) |
C3—C2—C13—C14 | 145.8 (5) | C30'—C21—C30—C31 | −69.6 (15) |
C1—C2—C13—C14 | −89.2 (6) | C22—C21—C30—C38 | 24.3 (6) |
C3—C2—C13—C18 | −35.2 (7) | C30"—C21—C30—C38 | 117.5 (19) |
C1—C2—C13—C18 | 89.8 (6) | N1—C21—C30—C38 | −140.9 (5) |
C18—C13—C14—C15 | 4.1 (9) | C30'—C21—C30—C38 | 110.7 (15) |
C2—C13—C14—C15 | −176.8 (6) | C31—C30—C38—C39 | 109.1 (10) |
C18—C13—C14—Cl1 | −175.8 (4) | C21—C30—C38—C39 | −71.2 (10) |
C2—C13—C14—Cl1 | 3.3 (8) | C30—C38—C39—C40 | 31.4 (17) |
C13—C14—C15—C16 | −3.8 (10) | C38—C39—C40—C41 | 47.9 (18) |
Cl1—C14—C15—C16 | 176.1 (5) | C30—C31—C30'—C38' | 141 (3) |
C14—C15—C16—C17 | 0.9 (10) | C32'—C31—C30'—C38' | 24 (2) |
C14—C15—C16—Cl2 | 179.8 (5) | C32—C31—C30'—C38' | 39 (2) |
C15—C16—C17—C18 | 1.3 (9) | C30—C31—C30'—C21 | −68 (2) |
Cl2—C16—C17—C18 | −177.6 (5) | C32'—C31—C30'—C21 | 174.4 (12) |
C16—C17—C18—C13 | −0.8 (9) | C32—C31—C30'—C21 | −170.3 (12) |
C14—C13—C18—C17 | −1.8 (8) | C22—C21—C30'—C31 | 174.1 (9) |
C2—C13—C18—C17 | 179.1 (5) | C30"—C21—C30'—C31 | −76 (14) |
C20—N2—C19—O2 | −173.7 (4) | N1—C21—C30'—C31 | −15.4 (15) |
C23—N2—C19—O2 | −4.7 (7) | C30—C21—C30'—C31 | 66.7 (16) |
C20—N2—C19—C1 | 5.8 (5) | C22—C21—C30'—C38' | −33.3 (13) |
C23—N2—C19—C1 | 174.9 (4) | C30"—C21—C30'—C38' | 76 (15) |
C4—C1—C19—O2 | −67.1 (6) | N1—C21—C30'—C38' | 137.1 (9) |
C2—C1—C19—O2 | 46.8 (6) | C30—C21—C30'—C38' | −141 (2) |
S1—C1—C19—O2 | 172.4 (4) | C31—C30'—C38'—C39' | −115.0 (17) |
C4—C1—C19—N2 | 113.4 (4) | C21—C30'—C38'—C39' | 93.2 (16) |
C2—C1—C19—N2 | −132.7 (4) | C30'—C38'—C39'—C40' | −48 (2) |
S1—C1—C19—N2 | −7.1 (4) | C38'—C39'—C40'—C41 | −43 (2) |
C21—N1—C20—N2 | 3.9 (6) | C30—C31—C30"—C21 | −68 (4) |
C21—N1—C20—S1 | −174.7 (3) | C32'—C31—C30"—C21 | 178.4 (12) |
C19—N2—C20—N1 | 179.9 (4) | C32—C31—C30"—C21 | −165.2 (13) |
C23—N2—C20—N1 | 10.5 (6) | C30—C31—C30"—C38" | 112 (4) |
C19—N2—C20—S1 | −1.4 (5) | C32'—C31—C30"—C38" | −1.6 (12) |
C23—N2—C20—S1 | −170.8 (3) | C32—C31—C30"—C38" | 14.8 (13) |
C1—S1—C20—N1 | 176.1 (4) | C22—C21—C30"—C31 | 167.5 (9) |
C1—S1—C20—N2 | −2.7 (3) | N1—C21—C30"—C31 | −27.0 (14) |
C20—N1—C21—C22 | −4.0 (7) | C30—C21—C30"—C31 | 63 (2) |
C20—N1—C21—C30" | −169.3 (9) | C30'—C21—C30"—C31 | 94 (15) |
C20—N1—C21—C30 | 161.5 (4) | C22—C21—C30"—C38" | −12.4 (9) |
C20—N1—C21—C30' | −174.2 (8) | N1—C21—C30"—C38" | 153.0 (14) |
C30"—C21—C22—C23 | 154.1 (8) | C30—C21—C30"—C38" | −117 (2) |
N1—C21—C22—C23 | −10.3 (7) | C30'—C21—C30"—C38" | −86 (15) |
C30—C21—C22—C23 | −174.2 (4) | C31—C30"—C38"—C39" | 147 (2) |
C30'—C21—C22—C23 | 159.7 (8) | C21—C30"—C38"—C39" | −33 (2) |
C30"—C21—C22—C41 | −17.4 (10) | C30"—C38"—C39"—C40" | 90.9 (18) |
N1—C21—C22—C41 | 178.2 (5) | C38"—C39"—C40"—C41 | −54 (3) |
C30—C21—C22—C41 | 14.3 (8) | C39'—C40'—C41—C22 | 83.0 (15) |
C30'—C21—C22—C41 | −11.8 (10) | C39'—C40'—C41—C40 | −17.8 (11) |
C19—N2—C23—C22 | 169.2 (4) | C39'—C40'—C41—C40" | −33.2 (16) |
C20—N2—C23—C22 | −22.0 (5) | C21—C22—C41—C40' | −25.5 (11) |
C19—N2—C23—C24 | −68.9 (5) | C23—C22—C41—C40' | 162.4 (9) |
C20—N2—C23—C24 | 100.0 (5) | C21—C22—C41—C40 | 20.6 (9) |
C21—C22—C23—N2 | 22.1 (6) | C23—C22—C41—C40 | −151.5 (6) |
C41—C22—C23—N2 | −165.3 (4) | C21—C22—C41—C40" | 70.0 (14) |
C21—C22—C23—C24 | −101.2 (5) | C23—C22—C41—C40" | −102.1 (14) |
C41—C22—C23—C24 | 71.4 (5) | C39—C40—C41—C40' | 25.2 (13) |
N2—C23—C24—C29 | −72.0 (6) | C39—C40—C41—C22 | −76.0 (13) |
C22—C23—C24—C29 | 50.2 (6) | C39—C40—C41—C40" | −177 (2) |
N2—C23—C24—C25 | 111.4 (5) | C39"—C40"—C41—C40' | 83 (2) |
C22—C23—C24—C25 | −126.4 (5) | C39"—C40"—C41—C22 | −34 (3) |
C29—C24—C25—C26 | −1.4 (8) | C39"—C40"—C41—C40 | 69 (2) |
C23—C24—C25—C26 | 175.3 (5) |
D—H···A | D—H | H···A | D···A | D—H···A |
N4—H4···O1i | 0.86 | 2.43 | 2.952 (6) | 120 |
N4—H4···O1ii | 0.86 | 2.54 | 3.282 (5) | 145 |
Symmetry codes: (i) y+1, −x+1, −z+2; (ii) −x+2, −y, z. |