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
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.007 Å
- Disorder in main residue
- R factor = 0.049
- wR factor = 0.168
- Data-to-parameter ratio = 13.6
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.03 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C35 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C35' PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C30'
Alert level C PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.15 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C31 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C36 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C39 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C38' PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C39' PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C39" PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C27 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C32' PLAT301_ALERT_3_C Main Residue Disorder ......................... 16.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C21 - C22 ... 1.35 Ang. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 26.80 Deg. C30" -C21 -C30 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 5.10 Deg. C30" -C21 -C30' 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 22.60 Deg. C30 -C21 -C30' 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 26.10 Deg. C30 -C31 -C30' 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 30.20 Deg. C30 -C31 -C30" 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 6.30 Deg. C30' -C31 -C30" 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 12.20 Deg. C32' -C31 -C32 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 41.20 Deg. H31A -C31 -H31B 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 41.20 Deg. H31A -C31 -H31C 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg. H31B -C31 -H31C 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 37.20 Deg. C41 -C40 -H41D 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 38.20 Deg. C41 -C40 -H41E 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 37.70 Deg. C41 -C40' -H41A 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 31.50 Deg. C41 -C40' -H41E 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 15.20 Deg. H41A -C40' -H41E 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 37.20 Deg. C41 -C40" -H41B 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 31.60 Deg. C41 -C40" -H41D 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 12.80 Deg. H41B -C40" -H41D 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 40.80 Deg. C40' -C41 -C40 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 43.80 Deg. C40 -C41 -C40" 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 43.10 Deg. H41A -C41 -H41C 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 25.60 Deg. C40" -C41 -H41D 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 43.80 Deg. H41B -C41 -H41D 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 22.90 Deg. C40' -C41 -H41E 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 18.70 Deg. H41C -C41 -H41F 1.555 1.555 1.555
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 26.41 From the CIF: _reflns_number_total 7655 Count of symmetry unique reflns 4046 Completeness (_total/calc) 189.20% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3609 Fraction of Friedel pairs measured 0.892 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 40 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 39 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
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. |