Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803021548/ci6268sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803021548/ci6268Isup2.hkl |
CCDC reference: 226941
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.007 Å
- Disorder in solvent or counterion
- R factor = 0.067
- wR factor = 0.170
- Data-to-parameter ratio = 14.7
checkCIF/PLATON results
No syntax errors found
Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.621 1.000 Tmin' and Tmax expected: 0.902 0.966 RR' = 0.666 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.67 PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.65 Ratio PLAT413_ALERT_2_B Short Inter XH3 .. XHn H72 .. H53F = 2.07 Ang. PLAT431_ALERT_2_B Short Inter HL..A Contact Cl4 .. Cl4 = 3.18 Ang.
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 46 Perc. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.99 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.97 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.42 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.21 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.93 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C26 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C60 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C62 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C15 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C15' PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... C76 PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... C77 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... O10 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C76' PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.13 PLAT301_ALERT_3_C Main Residue Disorder ......................... 4.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT410_ALERT_2_C Short Intra H...H Contact H19 .. H28 = 1.95 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H56 .. H65 = 1.92 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C78 .. C16' = 3.11 Ang.
0 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 25 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 6 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.
C37H30Cl2N4O4S·0.5C4H8O2 | F(000) = 3088 |
Mr = 741.66 | Dx = 1.345 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 990 reflections |
a = 21.879 (8) Å | θ = 2.4–21.6° |
b = 31.062 (12) Å | µ = 0.28 mm−1 |
c = 11.129 (5) Å | T = 293 K |
β = 104.415 (7)° | Block, colourless |
V = 7326 (5) Å3 | 0.36 × 0.18 × 0.12 mm |
Z = 8 |
Bruker Model CCD area-detector diffractometer | 14902 independent reflections |
Radiation source: fine-focus sealed tube | 6894 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.072 |
φ and ω scans | θmax = 26.4°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Bruker, 1997) | h = −27→27 |
Tmin = 0.940, Tmax = 0.966 | k = −38→38 |
30794 measured reflections | l = −13→4 |
Refinement on F2 | 390 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.067 | w = 1/[σ2(Fo2) + (0.084P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.170 | (Δ/σ)max = 0.001 |
S = 0.98 | Δρmax = 0.29 e Å−3 |
14902 reflections | Δρmin = −0.27 e Å−3 |
1016 parameters |
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 | 0.65438 (5) | 0.34046 (3) | −0.04690 (11) | 0.0520 (3) | |
S2 | 0.13920 (5) | 0.30159 (3) | 0.43153 (10) | 0.0467 (3) | |
Cl1 | 0.67504 (6) | 0.40231 (4) | 0.28678 (11) | 0.0754 (4) | |
Cl2 | 0.68147 (6) | 0.54855 (4) | 0.02064 (11) | 0.0683 (3) | |
Cl3 | 0.15377 (5) | 0.38782 (4) | 0.15980 (11) | 0.0680 (4) | |
Cl4 | 0.05108 (6) | 0.50352 (3) | 0.42064 (12) | 0.0664 (3) | |
N1 | 0.64126 (13) | 0.42104 (10) | −0.0031 (3) | 0.0379 (8) | |
N2 | 0.56565 (15) | 0.37400 (12) | 0.0447 (3) | 0.0531 (9) | |
N3 | 0.75584 (14) | 0.38430 (10) | −0.2677 (3) | 0.0431 (8) | |
N4 | 0.61484 (17) | 0.33372 (12) | −0.3807 (4) | 0.0658 (11) | |
H4 | 0.5933 | 0.3125 | −0.4190 | 0.079* | |
N5 | 0.08801 (13) | 0.37674 (9) | 0.3823 (3) | 0.0341 (7) | |
N6 | 0.05097 (15) | 0.32287 (10) | 0.2328 (3) | 0.0439 (8) | |
N7 | 0.19090 (15) | 0.34467 (11) | 0.7741 (3) | 0.0478 (9) | |
N8 | 0.08182 (16) | 0.26316 (11) | 0.6796 (3) | 0.0535 (9) | |
H8 | 0.0697 | 0.2368 | 0.6768 | 0.064* | |
O1 | 0.72070 (12) | 0.45409 (8) | −0.0656 (3) | 0.0498 (7) | |
O2 | 0.48722 (16) | 0.48281 (13) | 0.1904 (4) | 0.1010 (13) | |
O3 | 0.56342 (15) | 0.52203 (12) | 0.1470 (3) | 0.0810 (10) | |
O4 | 0.69745 (14) | 0.29614 (10) | −0.2620 (3) | 0.0675 (9) | |
O5 | 0.13130 (13) | 0.41670 (8) | 0.5520 (2) | 0.0498 (7) | |
O6 | −0.06308 (16) | 0.41990 (11) | 0.0056 (3) | 0.0907 (12) | |
O7 | −0.02996 (14) | 0.46367 (11) | 0.1658 (3) | 0.0782 (10) | |
O8 | 0.18449 (13) | 0.25235 (9) | 0.6724 (3) | 0.0609 (8) | |
C1 | 0.70596 (16) | 0.37726 (11) | −0.1028 (3) | 0.0359 (9) | |
C2 | 0.69147 (17) | 0.42191 (13) | −0.0574 (3) | 0.0374 (9) | |
C3 | 0.61423 (17) | 0.38162 (13) | 0.0040 (4) | 0.0424 (10) | |
C4 | 0.53836 (18) | 0.40946 (17) | 0.0888 (4) | 0.0544 (12) | |
C5 | 0.56252 (17) | 0.44930 (15) | 0.0981 (4) | 0.0473 (11) | |
C6 | 0.62241 (16) | 0.45991 (12) | 0.0559 (3) | 0.0417 (10) | |
H6 | 0.6117 | 0.4824 | −0.0075 | 0.050* | |
C7 | 0.67689 (17) | 0.47634 (12) | 0.1593 (4) | 0.0408 (10) | |
C8 | 0.70137 (19) | 0.45374 (13) | 0.2674 (4) | 0.0502 (11) | |
C9 | 0.7491 (2) | 0.46957 (15) | 0.3626 (4) | 0.0664 (13) | |
H9 | 0.7635 | 0.4534 | 0.4344 | 0.080* | |
C10 | 0.7749 (2) | 0.50858 (15) | 0.3520 (5) | 0.0675 (13) | |
H10 | 0.8068 | 0.5194 | 0.4164 | 0.081* | |
C11 | 0.7535 (2) | 0.53199 (14) | 0.2455 (5) | 0.0587 (12) | |
H11 | 0.7716 | 0.5585 | 0.2366 | 0.070* | |
C12 | 0.70532 (19) | 0.51623 (12) | 0.1516 (4) | 0.0464 (10) | |
C13 | 0.4795 (2) | 0.39674 (18) | 0.1272 (5) | 0.0832 (16) | |
H13A | 0.4866 | 0.3997 | 0.2154 | 0.125* | |
H13B | 0.4692 | 0.3674 | 0.1039 | 0.125* | |
H13C | 0.4452 | 0.4151 | 0.0866 | 0.125* | |
C14 | 0.5330 (2) | 0.48528 (18) | 0.1498 (4) | 0.0647 (14) | |
C15 | 0.5425 (8) | 0.5615 (3) | 0.1948 (11) | 0.074 (5) | 0.622 (16) |
H15A | 0.4993 | 0.5590 | 0.2014 | 0.089* | 0.622 (16) |
H15B | 0.5458 | 0.5859 | 0.1423 | 0.089* | 0.622 (16) |
C16 | 0.5880 (5) | 0.5659 (5) | 0.3221 (10) | 0.100 (5) | 0.622 (16) |
H16A | 0.5775 | 0.5911 | 0.3627 | 0.149* | 0.622 (16) |
H16B | 0.6304 | 0.5685 | 0.3129 | 0.149* | 0.622 (16) |
H16C | 0.5850 | 0.5409 | 0.3710 | 0.149* | 0.622 (16) |
C15' | 0.5469 (14) | 0.5537 (5) | 0.239 (2) | 0.074 (7) | 0.378 (16) |
H15C | 0.5035 | 0.5632 | 0.2112 | 0.088* | 0.378 (16) |
H15D | 0.5534 | 0.5409 | 0.3207 | 0.088* | 0.378 (16) |
C16' | 0.5923 (8) | 0.5908 (5) | 0.240 (2) | 0.103 (8) | 0.378 (16) |
H16D | 0.5861 | 0.6123 | 0.2979 | 0.154* | 0.378 (16) |
H16E | 0.5847 | 0.6031 | 0.1588 | 0.154* | 0.378 (16) |
H16F | 0.6349 | 0.5804 | 0.2650 | 0.154* | 0.378 (16) |
C17 | 0.69316 (16) | 0.37525 (12) | −0.2471 (4) | 0.0407 (10) | |
C18 | 0.80094 (17) | 0.36131 (13) | −0.1722 (4) | 0.0475 (10) | |
H18A | 0.8433 | 0.3723 | −0.1638 | 0.057* | |
H18B | 0.8004 | 0.3308 | −0.1906 | 0.057* | |
C19 | 0.77896 (16) | 0.36955 (12) | −0.0550 (3) | 0.0401 (9) | |
H19 | 0.7973 | 0.3972 | −0.0222 | 0.048* | |
C20 | 0.80050 (18) | 0.33715 (13) | 0.0481 (4) | 0.0483 (11) | |
C21 | 0.7926 (2) | 0.29409 (15) | 0.0232 (5) | 0.0668 (13) | |
H21 | 0.7727 | 0.2852 | −0.0567 | 0.080* | |
C22 | 0.8141 (3) | 0.26287 (18) | 0.1170 (7) | 0.0917 (18) | |
H22 | 0.8072 | 0.2338 | 0.0990 | 0.110* | |
C23 | 0.8443 (3) | 0.2753 (2) | 0.2318 (7) | 0.099 (2) | |
H23 | 0.8585 | 0.2545 | 0.2924 | 0.118* | |
C24 | 0.8553 (2) | 0.3192 (2) | 0.2630 (5) | 0.0768 (15) | |
C25 | 0.8900 (3) | 0.3332 (3) | 0.3823 (6) | 0.113 (2) | |
H25 | 0.9068 | 0.3128 | 0.4426 | 0.136* | |
C26 | 0.8991 (3) | 0.3750 (3) | 0.4098 (6) | 0.122 (3) | |
H26 | 0.9225 | 0.3832 | 0.4882 | 0.147* | |
C27 | 0.8739 (3) | 0.4060 (2) | 0.3219 (5) | 0.0940 (18) | |
H27 | 0.8797 | 0.4350 | 0.3420 | 0.113* | |
C28 | 0.8409 (2) | 0.39431 (17) | 0.2071 (4) | 0.0650 (13) | |
H28 | 0.8239 | 0.4157 | 0.1500 | 0.078* | |
C29 | 0.83126 (19) | 0.35057 (17) | 0.1705 (4) | 0.0561 (12) | |
C30 | 0.6695 (2) | 0.32947 (14) | −0.2937 (4) | 0.0515 (11) | |
C31 | 0.5973 (2) | 0.37675 (17) | −0.4012 (4) | 0.0610 (12) | |
C32 | 0.5465 (2) | 0.3931 (2) | −0.4866 (5) | 0.0840 (17) | |
H32 | 0.5167 | 0.3750 | −0.5360 | 0.101* | |
C33 | 0.5410 (3) | 0.4368 (2) | −0.4968 (5) | 0.0904 (18) | |
H33 | 0.5070 | 0.4486 | −0.5549 | 0.108* | |
C34 | 0.5840 (3) | 0.46346 (19) | −0.4243 (5) | 0.0844 (16) | |
H34 | 0.5789 | 0.4931 | −0.4333 | 0.101* | |
C35 | 0.6355 (2) | 0.44702 (15) | −0.3367 (4) | 0.0614 (12) | |
H35 | 0.6651 | 0.4653 | −0.2874 | 0.074* | |
C36 | 0.64146 (18) | 0.40282 (13) | −0.3248 (4) | 0.0450 (10) | |
C37 | 0.7616 (2) | 0.37538 (15) | −0.3929 (4) | 0.0600 (12) | |
H37A | 0.8024 | 0.3844 | −0.4006 | 0.090* | |
H37B | 0.7294 | 0.3908 | −0.4516 | 0.090* | |
H37C | 0.7567 | 0.3450 | −0.4090 | 0.090* | |
C38 | 0.16070 (16) | 0.34129 (11) | 0.5552 (3) | 0.0363 (9) | |
C39 | 0.12599 (17) | 0.38260 (12) | 0.4999 (4) | 0.0367 (9) | |
C40 | 0.08654 (16) | 0.33532 (11) | 0.3351 (4) | 0.0354 (9) | |
C41 | 0.01041 (17) | 0.35303 (13) | 0.1594 (4) | 0.0434 (10) | |
C42 | 0.01094 (16) | 0.39489 (12) | 0.1892 (4) | 0.0398 (9) | |
C43 | 0.05455 (16) | 0.41257 (11) | 0.3071 (3) | 0.0357 (9) | |
H43 | 0.0281 | 0.4264 | 0.3551 | 0.043* | |
C44 | 0.10128 (16) | 0.44660 (12) | 0.2835 (3) | 0.0386 (9) | |
C45 | 0.14453 (17) | 0.43882 (13) | 0.2137 (4) | 0.0451 (10) | |
C46 | 0.18306 (19) | 0.47092 (17) | 0.1864 (4) | 0.0620 (13) | |
H46 | 0.2115 | 0.4646 | 0.1391 | 0.074* | |
C47 | 0.1792 (2) | 0.51155 (17) | 0.2288 (5) | 0.0693 (15) | |
H47 | 0.2046 | 0.5332 | 0.2098 | 0.083* | |
C48 | 0.1379 (2) | 0.52064 (14) | 0.2995 (4) | 0.0621 (13) | |
H48 | 0.1354 | 0.5485 | 0.3288 | 0.074* | |
C49 | 0.10023 (18) | 0.48874 (12) | 0.3272 (4) | 0.0463 (10) | |
C50 | −0.0304 (2) | 0.33204 (15) | 0.0466 (4) | 0.0693 (14) | |
H50A | −0.0521 | 0.3081 | 0.0712 | 0.104* | |
H50B | −0.0045 | 0.3221 | −0.0060 | 0.104* | |
H50C | −0.0606 | 0.3525 | 0.0022 | 0.104* | |
C51 | −0.03108 (19) | 0.42613 (15) | 0.1082 (5) | 0.0555 (12) | |
C52 | −0.0598 (4) | 0.5011 (3) | 0.0886 (8) | 0.081 (3) | 0.741 (11) |
H52A | −0.0294 | 0.5241 | 0.0907 | 0.098* | 0.741 (11) |
H52B | −0.0772 | 0.4926 | 0.0031 | 0.098* | 0.741 (11) |
C53 | −0.1105 (4) | 0.5151 (3) | 0.1474 (8) | 0.112 (4) | 0.741 (11) |
H53A | −0.1303 | 0.5406 | 0.1071 | 0.169* | 0.741 (11) |
H53B | −0.0927 | 0.5210 | 0.2337 | 0.169* | 0.741 (11) |
H53C | −0.1414 | 0.4926 | 0.1395 | 0.169* | 0.741 (11) |
C52' | −0.0893 (7) | 0.4885 (4) | 0.109 (3) | 0.082 (8) | 0.259 (11) |
H52C | −0.1211 | 0.4845 | 0.1549 | 0.098* | 0.259 (11) |
H52D | −0.1066 | 0.4807 | 0.0228 | 0.098* | 0.259 (11) |
C53' | −0.0638 (11) | 0.5340 (4) | 0.121 (3) | 0.090 (9) | 0.259 (11) |
H53D | −0.0951 | 0.5532 | 0.0741 | 0.136* | 0.259 (11) |
H53E | −0.0265 | 0.5353 | 0.0904 | 0.136* | 0.259 (11) |
H53F | −0.0535 | 0.5424 | 0.2069 | 0.136* | 0.259 (11) |
C54 | 0.14163 (17) | 0.32614 (11) | 0.6749 (4) | 0.0387 (9) | |
C55 | 0.24971 (19) | 0.33834 (15) | 0.7381 (4) | 0.0572 (12) | |
H55A | 0.2629 | 0.3085 | 0.7478 | 0.069* | |
H55B | 0.2830 | 0.3563 | 0.7872 | 0.069* | |
C56 | 0.23340 (17) | 0.35168 (13) | 0.6021 (4) | 0.0441 (10) | |
H56 | 0.2375 | 0.3831 | 0.6007 | 0.053* | |
C57 | 0.27573 (18) | 0.33390 (15) | 0.5269 (4) | 0.0563 (12) | |
C58 | 0.2897 (2) | 0.29106 (17) | 0.5310 (5) | 0.0764 (15) | |
H58 | 0.2728 | 0.2730 | 0.5813 | 0.092* | |
C59 | 0.3289 (3) | 0.2736 (2) | 0.4609 (7) | 0.111 (2) | |
H59 | 0.3379 | 0.2443 | 0.4651 | 0.133* | |
C60 | 0.3532 (3) | 0.2994 (3) | 0.3876 (8) | 0.129 (3) | |
H60 | 0.3783 | 0.2874 | 0.3398 | 0.155* | |
C61 | 0.3419 (2) | 0.3434 (3) | 0.3817 (6) | 0.0923 (18) | |
C62 | 0.3690 (3) | 0.3708 (3) | 0.3070 (7) | 0.126 (3) | |
H62 | 0.3948 | 0.3590 | 0.2607 | 0.151* | |
C63 | 0.3583 (3) | 0.4128 (3) | 0.3015 (6) | 0.118 (3) | |
H63 | 0.3779 | 0.4301 | 0.2538 | 0.142* | |
C64 | 0.3181 (2) | 0.4314 (2) | 0.3665 (6) | 0.098 (2) | |
H64 | 0.3106 | 0.4609 | 0.3619 | 0.118* | |
C65 | 0.2896 (2) | 0.40593 (18) | 0.4372 (5) | 0.0712 (14) | |
H65 | 0.2621 | 0.4183 | 0.4789 | 0.085* | |
C66 | 0.30105 (19) | 0.36154 (18) | 0.4477 (4) | 0.0623 (13) | |
C67 | 0.1407 (2) | 0.27587 (13) | 0.6752 (4) | 0.0448 (10) | |
C68 | 0.04331 (18) | 0.29837 (14) | 0.6895 (3) | 0.0442 (10) | |
C69 | −0.0165 (2) | 0.29679 (17) | 0.7063 (4) | 0.0620 (13) | |
H69 | −0.0378 | 0.2709 | 0.7057 | 0.074* | |
C70 | −0.0436 (2) | 0.3357 (2) | 0.7242 (4) | 0.0735 (15) | |
H70 | −0.0843 | 0.3360 | 0.7352 | 0.088* | |
C71 | −0.0120 (2) | 0.37365 (18) | 0.7260 (4) | 0.0667 (13) | |
H71 | −0.0311 | 0.3992 | 0.7401 | 0.080* | |
C72 | 0.0479 (2) | 0.37459 (14) | 0.7074 (4) | 0.0536 (11) | |
H72 | 0.0691 | 0.4006 | 0.7082 | 0.064* | |
C73 | 0.07570 (18) | 0.33652 (13) | 0.6876 (3) | 0.0416 (10) | |
C74 | 0.1923 (2) | 0.32870 (16) | 0.8988 (4) | 0.0736 (14) | |
H74A | 0.1510 | 0.3312 | 0.9133 | 0.110* | |
H74B | 0.2217 | 0.3454 | 0.9593 | 0.110* | |
H74C | 0.2052 | 0.2991 | 0.9053 | 0.110* | |
O9 | 0.5397 (7) | 0.2130 (4) | 0.9101 (11) | 0.143 (6) | 0.613 (13) |
O10 | 0.5394 (6) | 0.2630 (3) | 0.7656 (10) | 0.131 (4) | 0.613 (13) |
C75 | 0.6154 (8) | 0.2046 (4) | 0.7903 (18) | 0.151 (7) | 0.613 (13) |
H75A | 0.6252 | 0.1777 | 0.8331 | 0.227* | 0.613 (13) |
H75B | 0.6507 | 0.2238 | 0.8153 | 0.227* | 0.613 (13) |
H75C | 0.6067 | 0.1998 | 0.7024 | 0.227* | 0.613 (13) |
C76 | 0.5587 (9) | 0.2242 (5) | 0.8215 (17) | 0.161 (8) | 0.613 (13) |
C77 | 0.4885 (11) | 0.2818 (6) | 0.810 (2) | 0.211 (9) | 0.613 (13) |
H77A | 0.5046 | 0.2930 | 0.8933 | 0.253* | 0.613 (13) |
H77B | 0.4567 | 0.2602 | 0.8121 | 0.253* | 0.613 (13) |
C78 | 0.4596 (8) | 0.3184 (6) | 0.7210 (19) | 0.256 (11) | 0.613 (13) |
H78A | 0.4255 | 0.3313 | 0.7481 | 0.385* | 0.613 (13) |
H78B | 0.4441 | 0.3070 | 0.6389 | 0.385* | 0.613 (13) |
H78C | 0.4913 | 0.3397 | 0.7204 | 0.385* | 0.613 (13) |
O9' | 0.5510 (13) | 0.2322 (11) | 0.9189 (19) | 0.201 (13) | 0.387 (13) |
O10' | 0.5425 (9) | 0.2435 (6) | 0.7154 (15) | 0.161 (7) | 0.387 (13) |
C75' | 0.6419 (9) | 0.2157 (7) | 0.851 (3) | 0.157 (12) | 0.387 (13) |
H75D | 0.6598 | 0.2104 | 0.9378 | 0.235* | 0.387 (13) |
H75E | 0.6663 | 0.2372 | 0.8224 | 0.235* | 0.387 (13) |
H75F | 0.6423 | 0.1895 | 0.8054 | 0.235* | 0.387 (13) |
C76' | 0.5749 (10) | 0.2311 (12) | 0.8325 (18) | 0.137 (9) | 0.387 (13) |
C77' | 0.4799 (8) | 0.2589 (8) | 0.710 (2) | 0.177 (9) | 0.387 (13) |
H77C | 0.4546 | 0.2356 | 0.7303 | 0.212* | 0.387 (13) |
H77D | 0.4601 | 0.2688 | 0.6269 | 0.212* | 0.387 (13) |
C78' | 0.4833 (13) | 0.2961 (9) | 0.803 (3) | 0.184 (13) | 0.387 (13) |
H78D | 0.4414 | 0.3062 | 0.7996 | 0.277* | 0.387 (13) |
H78E | 0.5079 | 0.3192 | 0.7820 | 0.277* | 0.387 (13) |
H78F | 0.5026 | 0.2861 | 0.8853 | 0.277* | 0.387 (13) |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.0544 (6) | 0.0388 (6) | 0.0689 (8) | −0.0082 (5) | 0.0269 (6) | 0.0013 (6) |
S2 | 0.0629 (6) | 0.0311 (5) | 0.0429 (6) | 0.0073 (5) | 0.0070 (5) | −0.0045 (5) |
Cl1 | 0.0894 (8) | 0.0661 (8) | 0.0572 (8) | −0.0267 (7) | −0.0075 (7) | 0.0181 (6) |
Cl2 | 0.0889 (8) | 0.0469 (7) | 0.0691 (8) | 0.0070 (6) | 0.0197 (7) | 0.0111 (6) |
Cl3 | 0.0671 (7) | 0.0761 (9) | 0.0721 (8) | 0.0060 (6) | 0.0382 (6) | −0.0133 (7) |
Cl4 | 0.0842 (8) | 0.0429 (6) | 0.0788 (9) | 0.0070 (6) | 0.0330 (7) | −0.0100 (6) |
N1 | 0.0344 (16) | 0.041 (2) | 0.0416 (19) | 0.0000 (15) | 0.0152 (15) | −0.0011 (15) |
N2 | 0.0414 (19) | 0.065 (3) | 0.057 (2) | −0.0111 (18) | 0.0214 (18) | −0.0007 (19) |
N3 | 0.0423 (18) | 0.049 (2) | 0.041 (2) | 0.0048 (16) | 0.0155 (16) | 0.0013 (16) |
N4 | 0.062 (2) | 0.059 (3) | 0.066 (3) | −0.008 (2) | −0.004 (2) | −0.015 (2) |
N5 | 0.0440 (17) | 0.0243 (17) | 0.0358 (18) | 0.0030 (14) | 0.0133 (15) | 0.0005 (14) |
N6 | 0.0509 (19) | 0.0382 (19) | 0.039 (2) | 0.0048 (16) | 0.0042 (17) | −0.0077 (16) |
N7 | 0.050 (2) | 0.059 (2) | 0.034 (2) | −0.0004 (17) | 0.0089 (17) | −0.0011 (17) |
N8 | 0.060 (2) | 0.038 (2) | 0.063 (2) | −0.0056 (19) | 0.0165 (19) | 0.0140 (18) |
O1 | 0.0567 (16) | 0.0366 (16) | 0.0654 (19) | −0.0084 (14) | 0.0331 (15) | −0.0033 (14) |
O2 | 0.074 (2) | 0.135 (4) | 0.112 (3) | 0.008 (2) | 0.056 (2) | −0.029 (3) |
O3 | 0.073 (2) | 0.080 (3) | 0.098 (3) | 0.019 (2) | 0.036 (2) | −0.022 (2) |
O4 | 0.076 (2) | 0.0395 (18) | 0.085 (2) | 0.0036 (17) | 0.0147 (18) | −0.0077 (17) |
O5 | 0.0790 (19) | 0.0251 (15) | 0.0446 (17) | −0.0046 (14) | 0.0143 (15) | −0.0055 (13) |
O6 | 0.091 (2) | 0.086 (3) | 0.071 (3) | 0.011 (2) | −0.026 (2) | 0.015 (2) |
O7 | 0.071 (2) | 0.059 (2) | 0.093 (3) | 0.0301 (18) | −0.0028 (19) | 0.003 (2) |
O8 | 0.0633 (18) | 0.0411 (17) | 0.080 (2) | 0.0145 (16) | 0.0204 (17) | 0.0128 (16) |
C1 | 0.041 (2) | 0.033 (2) | 0.035 (2) | −0.0036 (18) | 0.0130 (18) | 0.0011 (17) |
C2 | 0.038 (2) | 0.038 (2) | 0.038 (2) | 0.0019 (19) | 0.0142 (19) | 0.0021 (18) |
C3 | 0.039 (2) | 0.047 (3) | 0.041 (2) | −0.007 (2) | 0.0085 (19) | 0.003 (2) |
C4 | 0.038 (2) | 0.081 (4) | 0.047 (3) | −0.006 (2) | 0.018 (2) | 0.004 (3) |
C5 | 0.037 (2) | 0.068 (3) | 0.039 (2) | 0.006 (2) | 0.0147 (19) | −0.004 (2) |
C6 | 0.041 (2) | 0.046 (2) | 0.040 (2) | 0.0076 (19) | 0.0145 (19) | 0.002 (2) |
C7 | 0.039 (2) | 0.043 (2) | 0.041 (2) | 0.0037 (19) | 0.0105 (19) | −0.003 (2) |
C8 | 0.053 (2) | 0.049 (3) | 0.044 (3) | −0.006 (2) | 0.005 (2) | −0.001 (2) |
C9 | 0.077 (3) | 0.055 (3) | 0.054 (3) | −0.010 (3) | −0.008 (3) | 0.005 (2) |
C10 | 0.070 (3) | 0.056 (3) | 0.065 (3) | −0.004 (3) | −0.005 (3) | −0.008 (3) |
C11 | 0.063 (3) | 0.041 (3) | 0.073 (3) | −0.003 (2) | 0.020 (3) | −0.010 (3) |
C12 | 0.053 (2) | 0.038 (2) | 0.049 (3) | 0.008 (2) | 0.014 (2) | −0.001 (2) |
C13 | 0.060 (3) | 0.109 (4) | 0.095 (4) | −0.009 (3) | 0.046 (3) | −0.002 (3) |
C14 | 0.048 (3) | 0.097 (4) | 0.050 (3) | 0.007 (3) | 0.014 (2) | −0.015 (3) |
C15 | 0.075 (7) | 0.092 (10) | 0.052 (8) | 0.026 (7) | 0.010 (6) | −0.011 (6) |
C16 | 0.110 (8) | 0.110 (10) | 0.070 (7) | 0.021 (7) | 0.005 (7) | −0.020 (7) |
C15' | 0.089 (13) | 0.069 (11) | 0.063 (16) | 0.048 (10) | 0.019 (13) | −0.006 (10) |
C16' | 0.122 (14) | 0.081 (13) | 0.104 (16) | 0.034 (11) | 0.025 (12) | −0.027 (12) |
C17 | 0.040 (2) | 0.034 (2) | 0.048 (3) | −0.0008 (18) | 0.012 (2) | −0.0024 (19) |
C18 | 0.042 (2) | 0.052 (3) | 0.052 (3) | 0.007 (2) | 0.017 (2) | 0.005 (2) |
C19 | 0.040 (2) | 0.038 (2) | 0.041 (2) | −0.0006 (18) | 0.0078 (19) | 0.0047 (19) |
C20 | 0.045 (2) | 0.045 (3) | 0.056 (3) | 0.001 (2) | 0.016 (2) | 0.011 (2) |
C21 | 0.064 (3) | 0.049 (3) | 0.083 (4) | 0.003 (2) | 0.011 (3) | 0.019 (3) |
C22 | 0.095 (4) | 0.061 (4) | 0.122 (6) | 0.008 (3) | 0.032 (4) | 0.043 (4) |
C23 | 0.098 (4) | 0.102 (6) | 0.101 (5) | 0.030 (4) | 0.033 (4) | 0.058 (4) |
C24 | 0.067 (3) | 0.102 (5) | 0.060 (4) | 0.017 (3) | 0.014 (3) | 0.034 (3) |
C25 | 0.117 (5) | 0.165 (7) | 0.049 (4) | 0.040 (5) | 0.004 (4) | 0.039 (5) |
C26 | 0.120 (5) | 0.180 (8) | 0.054 (4) | 0.016 (6) | −0.001 (4) | −0.006 (5) |
C27 | 0.090 (4) | 0.130 (5) | 0.059 (4) | 0.008 (4) | 0.013 (3) | −0.010 (4) |
C28 | 0.065 (3) | 0.084 (4) | 0.041 (3) | 0.008 (3) | 0.005 (2) | −0.004 (3) |
C29 | 0.046 (2) | 0.081 (4) | 0.042 (3) | 0.011 (2) | 0.012 (2) | 0.014 (3) |
C30 | 0.056 (3) | 0.046 (3) | 0.052 (3) | −0.002 (2) | 0.013 (2) | −0.008 (2) |
C31 | 0.046 (3) | 0.075 (4) | 0.057 (3) | 0.004 (3) | 0.002 (2) | −0.010 (3) |
C32 | 0.062 (3) | 0.102 (5) | 0.074 (4) | 0.009 (3) | −0.010 (3) | −0.014 (3) |
C33 | 0.070 (4) | 0.114 (5) | 0.074 (4) | 0.037 (4) | −0.007 (3) | 0.008 (4) |
C34 | 0.085 (4) | 0.080 (4) | 0.079 (4) | 0.031 (3) | 0.004 (3) | 0.012 (3) |
C35 | 0.060 (3) | 0.055 (3) | 0.064 (3) | 0.007 (2) | 0.006 (2) | 0.005 (2) |
C36 | 0.048 (2) | 0.045 (3) | 0.040 (2) | 0.012 (2) | 0.008 (2) | −0.001 (2) |
C37 | 0.071 (3) | 0.069 (3) | 0.046 (3) | 0.002 (3) | 0.026 (2) | −0.005 (2) |
C38 | 0.048 (2) | 0.029 (2) | 0.033 (2) | −0.0011 (18) | 0.0118 (18) | −0.0002 (17) |
C39 | 0.046 (2) | 0.032 (2) | 0.035 (2) | −0.0021 (19) | 0.0154 (19) | 0.0038 (19) |
C40 | 0.041 (2) | 0.029 (2) | 0.039 (2) | 0.0029 (18) | 0.0158 (19) | −0.0053 (18) |
C41 | 0.038 (2) | 0.050 (3) | 0.040 (2) | 0.006 (2) | 0.0071 (19) | −0.004 (2) |
C42 | 0.036 (2) | 0.039 (2) | 0.043 (2) | 0.0032 (19) | 0.0066 (19) | 0.0024 (19) |
C43 | 0.040 (2) | 0.031 (2) | 0.040 (2) | 0.0069 (18) | 0.0174 (18) | 0.0066 (18) |
C44 | 0.039 (2) | 0.038 (2) | 0.038 (2) | 0.0006 (18) | 0.0082 (18) | 0.0107 (18) |
C45 | 0.042 (2) | 0.053 (3) | 0.042 (2) | 0.005 (2) | 0.015 (2) | 0.007 (2) |
C46 | 0.049 (3) | 0.081 (4) | 0.060 (3) | 0.002 (3) | 0.021 (2) | 0.020 (3) |
C47 | 0.057 (3) | 0.067 (4) | 0.081 (4) | −0.008 (3) | 0.012 (3) | 0.033 (3) |
C48 | 0.064 (3) | 0.045 (3) | 0.071 (3) | −0.010 (2) | 0.005 (3) | 0.016 (2) |
C49 | 0.051 (2) | 0.033 (2) | 0.054 (3) | 0.003 (2) | 0.012 (2) | 0.010 (2) |
C50 | 0.067 (3) | 0.074 (3) | 0.056 (3) | −0.001 (3) | −0.008 (2) | −0.008 (3) |
C51 | 0.043 (2) | 0.057 (3) | 0.064 (3) | 0.006 (2) | 0.009 (2) | 0.009 (3) |
C52 | 0.061 (5) | 0.085 (7) | 0.099 (6) | 0.035 (5) | 0.021 (5) | 0.038 (5) |
C53 | 0.147 (8) | 0.077 (7) | 0.119 (8) | 0.038 (7) | 0.044 (7) | 0.006 (5) |
C52' | 0.072 (11) | 0.074 (10) | 0.102 (11) | 0.028 (8) | 0.024 (8) | 0.015 (8) |
C53' | 0.106 (18) | 0.031 (12) | 0.124 (19) | 0.004 (12) | 0.010 (15) | 0.006 (12) |
C54 | 0.045 (2) | 0.031 (2) | 0.040 (2) | 0.0021 (18) | 0.0115 (19) | 0.0050 (18) |
C55 | 0.050 (2) | 0.067 (3) | 0.051 (3) | −0.006 (2) | 0.004 (2) | −0.001 (2) |
C56 | 0.045 (2) | 0.037 (2) | 0.053 (3) | −0.0070 (19) | 0.017 (2) | −0.002 (2) |
C57 | 0.043 (2) | 0.063 (3) | 0.063 (3) | −0.004 (2) | 0.014 (2) | −0.010 (3) |
C58 | 0.064 (3) | 0.066 (4) | 0.109 (5) | −0.001 (3) | 0.040 (3) | −0.016 (3) |
C59 | 0.090 (4) | 0.090 (5) | 0.167 (7) | 0.013 (4) | 0.060 (5) | −0.024 (5) |
C60 | 0.112 (5) | 0.140 (7) | 0.167 (8) | 0.005 (5) | 0.094 (5) | −0.042 (6) |
C61 | 0.066 (3) | 0.130 (6) | 0.093 (5) | −0.010 (4) | 0.044 (3) | −0.010 (4) |
C62 | 0.102 (5) | 0.172 (8) | 0.131 (7) | −0.013 (6) | 0.082 (5) | −0.003 (6) |
C63 | 0.075 (4) | 0.195 (9) | 0.091 (5) | −0.014 (5) | 0.032 (4) | 0.049 (6) |
C64 | 0.070 (3) | 0.127 (5) | 0.101 (5) | −0.004 (4) | 0.030 (4) | 0.043 (4) |
C65 | 0.051 (3) | 0.088 (4) | 0.076 (4) | 0.000 (3) | 0.018 (3) | 0.026 (3) |
C66 | 0.040 (2) | 0.090 (4) | 0.060 (3) | −0.001 (3) | 0.020 (2) | −0.004 (3) |
C67 | 0.052 (3) | 0.037 (2) | 0.043 (3) | 0.001 (2) | 0.009 (2) | 0.007 (2) |
C68 | 0.049 (2) | 0.050 (3) | 0.034 (2) | 0.003 (2) | 0.012 (2) | 0.009 (2) |
C69 | 0.055 (3) | 0.077 (4) | 0.057 (3) | −0.011 (3) | 0.020 (2) | 0.015 (3) |
C70 | 0.061 (3) | 0.108 (5) | 0.060 (3) | 0.020 (3) | 0.030 (3) | 0.017 (3) |
C71 | 0.072 (3) | 0.074 (4) | 0.062 (3) | 0.024 (3) | 0.032 (3) | 0.004 (3) |
C72 | 0.069 (3) | 0.048 (3) | 0.050 (3) | 0.009 (2) | 0.027 (2) | 0.001 (2) |
C73 | 0.049 (2) | 0.042 (2) | 0.036 (2) | 0.004 (2) | 0.0159 (19) | 0.0081 (19) |
C74 | 0.085 (3) | 0.097 (4) | 0.036 (3) | 0.009 (3) | 0.010 (3) | 0.004 (3) |
O9 | 0.141 (8) | 0.143 (12) | 0.147 (9) | 0.019 (7) | 0.040 (7) | 0.108 (8) |
O10 | 0.166 (8) | 0.094 (7) | 0.120 (8) | −0.049 (6) | 0.011 (6) | 0.007 (6) |
C75 | 0.212 (17) | 0.056 (9) | 0.201 (16) | 0.008 (11) | 0.080 (14) | −0.040 (9) |
C76 | 0.169 (13) | 0.108 (13) | 0.165 (15) | −0.070 (13) | −0.032 (12) | 0.040 (11) |
C77 | 0.189 (16) | 0.182 (17) | 0.259 (17) | −0.060 (14) | 0.051 (15) | 0.034 (15) |
C78 | 0.223 (18) | 0.222 (19) | 0.28 (2) | 0.081 (15) | −0.021 (16) | 0.082 (16) |
O9' | 0.22 (2) | 0.120 (19) | 0.24 (2) | 0.047 (16) | 0.01 (2) | 0.034 (17) |
O10' | 0.192 (13) | 0.128 (14) | 0.146 (13) | −0.049 (12) | 0.010 (12) | 0.037 (11) |
C75' | 0.20 (2) | 0.044 (12) | 0.25 (3) | −0.039 (14) | 0.09 (2) | 0.011 (15) |
C76' | 0.152 (16) | 0.096 (14) | 0.130 (16) | −0.083 (13) | −0.027 (14) | 0.018 (13) |
C77' | 0.169 (16) | 0.185 (18) | 0.175 (18) | −0.059 (16) | 0.040 (15) | 0.033 (15) |
C78' | 0.110 (16) | 0.13 (2) | 0.30 (3) | 0.068 (16) | 0.021 (18) | 0.01 (2) |
S1—C3 | 1.725 (4) | C33—H33 | 0.93 |
S1—C1 | 1.821 (4) | C34—C35 | 1.391 (6) |
S2—C40 | 1.721 (4) | C34—H34 | 0.93 |
S2—C38 | 1.820 (4) | C35—C36 | 1.382 (5) |
Cl1—C8 | 1.730 (4) | C35—H35 | 0.93 |
Cl2—C12 | 1.740 (4) | C37—H37A | 0.96 |
Cl3—C45 | 1.724 (4) | C37—H37B | 0.96 |
Cl4—C49 | 1.734 (4) | C37—H37C | 0.96 |
N1—C3 | 1.371 (5) | C38—C39 | 1.539 (5) |
N1—C2 | 1.379 (4) | C38—C54 | 1.565 (5) |
N1—C6 | 1.481 (5) | C38—C56 | 1.579 (5) |
N2—C3 | 1.277 (5) | C41—C42 | 1.341 (5) |
N2—C4 | 1.399 (5) | C41—C50 | 1.496 (5) |
N3—C18 | 1.446 (5) | C42—C51 | 1.479 (5) |
N3—C37 | 1.457 (5) | C42—C43 | 1.520 (5) |
N3—C17 | 1.472 (5) | C43—C44 | 1.538 (5) |
N4—C30 | 1.345 (5) | C43—H43 | 0.98 |
N4—C31 | 1.394 (5) | C44—C45 | 1.387 (5) |
N4—H4 | 0.86 | C44—C49 | 1.399 (5) |
N5—C39 | 1.377 (4) | C45—C46 | 1.388 (5) |
N5—C40 | 1.387 (4) | C46—C47 | 1.358 (6) |
N5—C43 | 1.473 (4) | C46—H46 | 0.93 |
N6—C40 | 1.269 (4) | C47—C48 | 1.365 (6) |
N6—C41 | 1.404 (5) | C47—H47 | 0.93 |
N7—C55 | 1.453 (5) | C48—C49 | 1.373 (5) |
N7—C54 | 1.456 (5) | C48—H48 | 0.93 |
N7—C74 | 1.467 (5) | C50—H50A | 0.96 |
N8—C67 | 1.360 (5) | C50—H50B | 0.96 |
N8—C68 | 1.402 (5) | C50—H50C | 0.96 |
N8—H8 | 0.86 | C52—C53 | 1.486 (8) |
O1—C2 | 1.202 (4) | C52—H52A | 0.97 |
O2—C14 | 1.199 (5) | C52—H52B | 0.97 |
O3—C14 | 1.326 (6) | C53—H53A | 0.96 |
O3—C15 | 1.454 (9) | C53—H53B | 0.96 |
O3—C15' | 1.527 (12) | C53—H53C | 0.96 |
O4—C30 | 1.210 (5) | C52'—C53' | 1.511 (10) |
O5—C39 | 1.199 (4) | C52'—H52C | 0.97 |
O6—C51 | 1.198 (5) | C52'—H52D | 0.97 |
O7—C51 | 1.328 (5) | C53'—H53D | 0.96 |
O7—C52 | 1.497 (6) | C53'—H53E | 0.96 |
O7—C52' | 1.507 (12) | C53'—H53F | 0.96 |
O8—C67 | 1.211 (4) | C54—C73 | 1.518 (5) |
C1—C2 | 1.536 (5) | C54—C67 | 1.561 (5) |
C1—C17 | 1.561 (5) | C55—C56 | 1.524 (6) |
C1—C19 | 1.571 (5) | C55—H55A | 0.97 |
C4—C5 | 1.339 (6) | C55—H55B | 0.97 |
C4—C13 | 1.507 (6) | C56—C57 | 1.500 (6) |
C5—C14 | 1.478 (6) | C56—H56 | 0.98 |
C5—C6 | 1.534 (5) | C57—C58 | 1.363 (6) |
C6—C7 | 1.524 (5) | C57—C66 | 1.437 (6) |
C6—H6 | 0.98 | C58—C59 | 1.404 (7) |
C7—C8 | 1.381 (5) | C58—H58 | 0.93 |
C7—C12 | 1.399 (5) | C59—C60 | 1.344 (9) |
C8—C9 | 1.379 (5) | C59—H59 | 0.93 |
C9—C10 | 1.355 (6) | C60—C61 | 1.388 (9) |
C9—H9 | 0.93 | C60—H60 | 0.93 |
C10—C11 | 1.370 (6) | C61—C66 | 1.409 (7) |
C10—H10 | 0.93 | C61—C62 | 1.418 (9) |
C11—C12 | 1.376 (6) | C62—C63 | 1.325 (9) |
C11—H11 | 0.93 | C62—H62 | 0.93 |
C13—H13A | 0.96 | C63—C64 | 1.397 (9) |
C13—H13B | 0.96 | C63—H63 | 0.93 |
C13—H13C | 0.96 | C64—C65 | 1.370 (7) |
C15—C16 | 1.522 (9) | C64—H64 | 0.93 |
C15—H15A | 0.97 | C65—C66 | 1.401 (7) |
C15—H15B | 0.97 | C65—H65 | 0.93 |
C16—H16A | 0.96 | C68—C69 | 1.368 (5) |
C16—H16B | 0.96 | C68—C73 | 1.384 (5) |
C16—H16C | 0.96 | C69—C70 | 1.382 (6) |
C15'—C16' | 1.518 (10) | C69—H69 | 0.93 |
C15'—H15C | 0.97 | C70—C71 | 1.364 (6) |
C15'—H15D | 0.97 | C70—H70 | 0.93 |
C16'—H16D | 0.96 | C71—C72 | 1.376 (6) |
C16'—H16E | 0.96 | C71—H71 | 0.93 |
C16'—H16F | 0.96 | C72—C73 | 1.373 (5) |
C17—C36 | 1.508 (5) | C72—H72 | 0.93 |
C17—C30 | 1.557 (5) | C74—H74A | 0.96 |
C18—C19 | 1.520 (5) | C74—H74B | 0.96 |
C18—H18A | 0.97 | C74—H74C | 0.96 |
C18—H18B | 0.97 | O9—C76 | 1.213 (9) |
C19—C20 | 1.511 (5) | O10—C76 | 1.374 (8) |
C19—H19 | 0.98 | O10—C77 | 1.448 (9) |
C20—C21 | 1.368 (6) | C75—C76 | 1.498 (8) |
C20—C29 | 1.423 (6) | C75—H75A | 0.96 |
C21—C22 | 1.416 (7) | C75—H75B | 0.96 |
C21—H21 | 0.93 | C75—H75C | 0.96 |
C22—C23 | 1.341 (8) | C77—C78 | 1.536 (10) |
C22—H22 | 0.93 | C77—H77A | 0.97 |
C23—C24 | 1.413 (8) | C77—H77B | 0.97 |
C23—H23 | 0.93 | C78—H78A | 0.96 |
C24—C29 | 1.419 (6) | C78—H78B | 0.96 |
C24—C25 | 1.424 (8) | C78—H78C | 0.96 |
C25—C26 | 1.336 (9) | O9'—C76' | 1.204 (9) |
C25—H25 | 0.93 | O10'—C76' | 1.374 (9) |
C26—C27 | 1.387 (9) | O10'—C77' | 1.439 (9) |
C26—H26 | 0.93 | C75'—C76' | 1.508 (9) |
C27—C28 | 1.351 (6) | C75'—H75D | 0.96 |
C27—H27 | 0.93 | C75'—H75E | 0.96 |
C28—C29 | 1.419 (6) | C75'—H75F | 0.96 |
C28—H28 | 0.93 | C77'—C78' | 1.541 (10) |
C31—C32 | 1.368 (6) | C77'—H77C | 0.97 |
C31—C36 | 1.379 (6) | C77'—H77D | 0.97 |
C32—C33 | 1.365 (7) | C78'—H78D | 0.96 |
C32—H32 | 0.93 | C78'—H78E | 0.96 |
C33—C34 | 1.358 (7) | C78'—H78F | 0.96 |
C3—S1—C1 | 93.23 (18) | N6—C40—N5 | 125.0 (3) |
C40—S2—C38 | 93.79 (17) | N6—C40—S2 | 122.7 (3) |
C3—N1—C2 | 116.4 (3) | N5—C40—S2 | 112.3 (3) |
C3—N1—C6 | 122.1 (3) | C42—C41—N6 | 122.5 (3) |
C2—N1—C6 | 121.2 (3) | C42—C41—C50 | 126.6 (4) |
C3—N2—C4 | 116.4 (4) | N6—C41—C50 | 110.8 (4) |
C18—N3—C37 | 113.8 (3) | C41—C42—C51 | 121.3 (4) |
C18—N3—C17 | 106.4 (3) | C41—C42—C43 | 121.9 (3) |
C37—N3—C17 | 114.7 (3) | C51—C42—C43 | 116.8 (4) |
C30—N4—C31 | 111.8 (4) | N5—C43—C42 | 109.5 (3) |
C30—N4—H4 | 124.1 | N5—C43—C44 | 111.0 (3) |
C31—N4—H4 | 124.1 | C42—C43—C44 | 113.7 (3) |
C39—N5—C40 | 115.7 (3) | N5—C43—H43 | 107.4 |
C39—N5—C43 | 122.5 (3) | C42—C43—H43 | 107.4 |
C40—N5—C43 | 121.6 (3) | C44—C43—H43 | 107.4 |
C40—N6—C41 | 118.4 (3) | C45—C44—C49 | 115.5 (3) |
C55—N7—C54 | 106.1 (3) | C45—C44—C43 | 123.4 (4) |
C55—N7—C74 | 113.8 (3) | C49—C44—C43 | 121.0 (3) |
C54—N7—C74 | 114.9 (3) | C44—C45—C46 | 122.3 (4) |
C67—N8—C68 | 111.7 (3) | C44—C45—Cl3 | 120.7 (3) |
C67—N8—H8 | 124.2 | C46—C45—Cl3 | 117.0 (3) |
C68—N8—H8 | 124.2 | C47—C46—C45 | 119.8 (4) |
C14—O3—C15 | 120.8 (8) | C47—C46—H46 | 120.1 |
C14—O3—C15' | 109.6 (7) | C45—C46—H46 | 120.1 |
C51—O7—C52 | 116.9 (5) | C46—C47—C48 | 120.0 (5) |
C51—O7—C52' | 109.7 (8) | C46—C47—H47 | 120.0 |
C2—C1—C17 | 112.1 (3) | C48—C47—H47 | 120.0 |
C2—C1—C19 | 107.6 (3) | C47—C48—C49 | 120.0 (5) |
C17—C1—C19 | 104.4 (3) | C47—C48—H48 | 120.0 |
C2—C1—S1 | 105.0 (2) | C49—C48—H48 | 120.0 |
C17—C1—S1 | 111.0 (2) | C48—C49—C44 | 122.3 (4) |
C19—C1—S1 | 116.9 (2) | C48—C49—Cl4 | 116.2 (3) |
O1—C2—N1 | 123.1 (3) | C44—C49—Cl4 | 121.5 (3) |
O1—C2—C1 | 124.6 (3) | C41—C50—H50A | 109.5 |
N1—C2—C1 | 112.2 (3) | C41—C50—H50B | 109.5 |
N2—C3—N1 | 126.5 (4) | H50A—C50—H50B | 109.5 |
N2—C3—S1 | 121.1 (3) | C41—C50—H50C | 109.5 |
N1—C3—S1 | 112.4 (3) | H50A—C50—H50C | 109.5 |
C5—C4—N2 | 124.0 (3) | H50B—C50—H50C | 109.5 |
C5—C4—C13 | 124.7 (4) | O6—C51—O7 | 122.6 (4) |
N2—C4—C13 | 111.3 (4) | O6—C51—C42 | 127.1 (4) |
C4—C5—C14 | 121.8 (4) | O7—C51—C42 | 110.4 (4) |
C4—C5—C6 | 121.7 (4) | C53—C52—O7 | 103.9 (6) |
C14—C5—C6 | 116.5 (4) | C53—C52—H52A | 111.0 |
N1—C6—C7 | 110.9 (3) | O7—C52—H52A | 111.0 |
N1—C6—C5 | 108.3 (3) | C53—C52—H52B | 111.0 |
C7—C6—C5 | 114.0 (3) | O7—C52—H52B | 111.0 |
N1—C6—H6 | 107.8 | H52A—C52—H52B | 109.0 |
C7—C6—H6 | 107.8 | C52—C53—H53A | 109.5 |
C5—C6—H6 | 107.8 | C52—C53—H53B | 109.5 |
C8—C7—C12 | 115.0 (4) | H53A—C53—H53B | 109.5 |
C8—C7—C6 | 123.3 (4) | C52—C53—H53C | 109.5 |
C12—C7—C6 | 121.8 (4) | H53A—C53—H53C | 109.5 |
C9—C8—C7 | 122.9 (4) | H53B—C53—H53C | 109.5 |
C9—C8—Cl1 | 116.4 (3) | O7—C52'—C53' | 100.4 (11) |
C7—C8—Cl1 | 120.6 (3) | O7—C52'—H52C | 111.7 |
C10—C9—C8 | 120.3 (4) | C53'—C52'—H52C | 111.7 |
C10—C9—H9 | 119.9 | O7—C52'—H52D | 111.7 |
C8—C9—H9 | 119.9 | C53'—C52'—H52D | 111.7 |
C9—C10—C11 | 119.4 (4) | H52C—C52'—H52D | 109.5 |
C9—C10—H10 | 120.3 | C52'—C53'—H53D | 109.5 |
C11—C10—H10 | 120.3 | C52'—C53'—H53E | 109.5 |
C10—C11—C12 | 120.0 (4) | H53D—C53'—H53E | 109.5 |
C10—C11—H11 | 120.0 | C52'—C53'—H53F | 109.5 |
C12—C11—H11 | 120.0 | H53D—C53'—H53F | 109.5 |
C11—C12—C7 | 122.5 (4) | H53E—C53'—H53F | 109.5 |
C11—C12—Cl2 | 116.4 (3) | N7—C54—C73 | 112.8 (3) |
C7—C12—Cl2 | 121.1 (3) | N7—C54—C67 | 113.7 (3) |
C4—C13—H13A | 109.5 | C73—C54—C67 | 101.5 (3) |
C4—C13—H13B | 109.5 | N7—C54—C38 | 102.8 (3) |
H13A—C13—H13B | 109.5 | C73—C54—C38 | 118.4 (3) |
C4—C13—H13C | 109.5 | C67—C54—C38 | 108.0 (3) |
H13A—C13—H13C | 109.5 | N7—C55—C56 | 103.4 (3) |
H13B—C13—H13C | 109.5 | N7—C55—H55A | 111.1 |
O2—C14—O3 | 122.4 (5) | C56—C55—H55A | 111.1 |
O2—C14—C5 | 125.9 (5) | N7—C55—H55B | 111.1 |
O3—C14—C5 | 111.8 (4) | C56—C55—H55B | 111.1 |
O3—C15—C16 | 102.9 (8) | H55A—C55—H55B | 109.0 |
O3—C15—H15A | 111.2 | C57—C56—C55 | 115.5 (3) |
C16—C15—H15A | 111.2 | C57—C56—C38 | 116.8 (3) |
O3—C15—H15B | 111.2 | C55—C56—C38 | 103.9 (3) |
C16—C15—H15B | 111.2 | C57—C56—H56 | 106.6 |
H15A—C15—H15B | 109.1 | C55—C56—H56 | 106.6 |
C15—C16—H16A | 109.5 | C38—C56—H56 | 106.6 |
C15—C16—H16B | 109.5 | C58—C57—C66 | 119.1 (4) |
H16A—C16—H16B | 109.5 | C58—C57—C56 | 120.3 (4) |
C15—C16—H16C | 109.5 | C66—C57—C56 | 120.5 (4) |
H16A—C16—H16C | 109.5 | C57—C58—C59 | 121.4 (6) |
H16B—C16—H16C | 109.5 | C57—C58—H58 | 119.3 |
C16'—C15'—O3 | 103.4 (11) | C59—C58—H58 | 119.3 |
C16'—C15'—H15C | 111.1 | C60—C59—C58 | 119.8 (6) |
O3—C15'—H15C | 111.1 | C60—C59—H59 | 120.1 |
C16'—C15'—H15D | 111.1 | C58—C59—H59 | 120.1 |
O3—C15'—H15D | 111.1 | C59—C60—C61 | 121.5 (6) |
H15C—C15'—H15D | 109.0 | C59—C60—H60 | 119.3 |
C15'—C16'—H16D | 109.5 | C61—C60—H60 | 119.3 |
C15'—C16'—H16E | 109.5 | C60—C61—C66 | 119.9 (6) |
H16D—C16'—H16E | 109.5 | C60—C61—C62 | 121.6 (7) |
C15'—C16'—H16F | 109.5 | C66—C61—C62 | 118.5 (7) |
H16D—C16'—H16F | 109.5 | C63—C62—C61 | 121.6 (7) |
H16E—C16'—H16F | 109.5 | C63—C62—H62 | 119.2 |
N3—C17—C36 | 113.4 (3) | C61—C62—H62 | 119.2 |
N3—C17—C30 | 111.6 (3) | C62—C63—C64 | 120.6 (7) |
C36—C17—C30 | 100.8 (3) | C62—C63—H63 | 119.7 |
N3—C17—C1 | 102.5 (3) | C64—C63—H63 | 119.7 |
C36—C17—C1 | 119.0 (3) | C65—C64—C63 | 119.7 (6) |
C30—C17—C1 | 109.8 (3) | C65—C64—H64 | 120.1 |
N3—C18—C19 | 104.1 (3) | C63—C64—H64 | 120.1 |
N3—C18—H18A | 110.9 | C64—C65—C66 | 121.2 (5) |
C19—C18—H18A | 110.9 | C64—C65—H65 | 119.4 |
N3—C18—H18B | 110.9 | C66—C65—H65 | 119.4 |
C19—C18—H18B | 110.9 | C65—C66—C61 | 118.3 (5) |
H18A—C18—H18B | 109.0 | C65—C66—C57 | 123.4 (4) |
C20—C19—C18 | 115.7 (3) | C61—C66—C57 | 118.2 (5) |
C20—C19—C1 | 117.2 (3) | O8—C67—N8 | 126.0 (4) |
C18—C19—C1 | 104.3 (3) | O8—C67—C54 | 126.3 (4) |
C20—C19—H19 | 106.3 | N8—C67—C54 | 107.6 (3) |
C18—C19—H19 | 106.3 | C69—C68—C73 | 122.9 (4) |
C1—C19—H19 | 106.3 | C69—C68—N8 | 126.7 (4) |
C21—C20—C29 | 119.1 (4) | C73—C68—N8 | 110.3 (3) |
C21—C20—C19 | 119.8 (4) | C68—C69—C70 | 116.6 (5) |
C29—C20—C19 | 121.0 (4) | C68—C69—H69 | 121.7 |
C20—C21—C22 | 121.2 (5) | C70—C69—H69 | 121.7 |
C20—C21—H21 | 119.4 | C71—C70—C69 | 121.6 (4) |
C22—C21—H21 | 119.4 | C71—C70—H70 | 119.2 |
C23—C22—C21 | 119.9 (6) | C69—C70—H70 | 119.2 |
C23—C22—H22 | 120.0 | C70—C71—C72 | 120.9 (5) |
C21—C22—H22 | 120.0 | C70—C71—H71 | 119.5 |
C22—C23—C24 | 121.7 (5) | C72—C71—H71 | 119.5 |
C22—C23—H23 | 119.1 | C73—C72—C71 | 118.9 (4) |
C24—C23—H23 | 119.1 | C73—C72—H72 | 120.6 |
C23—C24—C29 | 118.3 (5) | C71—C72—H72 | 120.6 |
C23—C24—C25 | 122.8 (6) | C72—C73—C68 | 119.1 (4) |
C29—C24—C25 | 118.9 (6) | C72—C73—C54 | 131.9 (4) |
C26—C25—C24 | 121.6 (6) | C68—C73—C54 | 108.8 (3) |
C26—C25—H25 | 119.2 | N7—C74—H74A | 109.5 |
C24—C25—H25 | 119.2 | N7—C74—H74B | 109.5 |
C25—C26—C27 | 120.1 (7) | H74A—C74—H74B | 109.5 |
C25—C26—H26 | 119.9 | N7—C74—H74C | 109.5 |
C27—C26—H26 | 119.9 | H74A—C74—H74C | 109.5 |
C28—C27—C26 | 120.4 (7) | H74B—C74—H74C | 109.5 |
C28—C27—H27 | 119.8 | C76—O10—C77 | 112.1 (8) |
C26—C27—H27 | 119.8 | C76—C75—H75A | 109.5 |
C27—C28—C29 | 122.3 (5) | C76—C75—H75B | 109.5 |
C27—C28—H28 | 118.9 | H75A—C75—H75B | 109.5 |
C29—C28—H28 | 118.9 | C76—C75—H75C | 109.5 |
C28—C29—C24 | 116.6 (5) | H75A—C75—H75C | 109.5 |
C28—C29—C20 | 123.8 (4) | H75B—C75—H75C | 109.5 |
C24—C29—C20 | 119.7 (5) | O9—C76—O10 | 119.4 (8) |
O4—C30—N4 | 126.0 (4) | O9—C76—C75 | 123.0 (9) |
O4—C30—C17 | 125.6 (4) | O10—C76—C75 | 115.5 (8) |
N4—C30—C17 | 108.2 (4) | O10—C77—C78 | 107.8 (9) |
C32—C31—C36 | 122.3 (5) | O10—C77—H77A | 110.1 |
C32—C31—N4 | 127.7 (5) | C78—C77—H77A | 110.1 |
C36—C31—N4 | 109.9 (4) | O10—C77—H77B | 110.1 |
C33—C32—C31 | 117.7 (5) | C78—C77—H77B | 110.1 |
C33—C32—H32 | 121.1 | H77A—C77—H77B | 108.5 |
C31—C32—H32 | 121.1 | C77—C78—H78A | 109.5 |
C34—C33—C32 | 121.6 (5) | C77—C78—H78B | 109.5 |
C34—C33—H33 | 119.2 | H78A—C78—H78B | 109.5 |
C32—C33—H33 | 119.2 | C77—C78—H78C | 109.5 |
C33—C34—C35 | 120.8 (5) | H78A—C78—H78C | 109.5 |
C33—C34—H34 | 119.6 | H78B—C78—H78C | 109.5 |
C35—C34—H34 | 119.6 | C76'—O10'—C77' | 113.0 (9) |
C36—C35—C34 | 118.2 (5) | C76'—C75'—H75D | 109.5 |
C36—C35—H35 | 120.9 | C76'—C75'—H75E | 109.5 |
C34—C35—H35 | 120.9 | H75D—C75'—H75E | 109.5 |
C31—C36—C35 | 119.3 (4) | C76'—C75'—H75F | 109.5 |
C31—C36—C17 | 109.3 (4) | H75D—C75'—H75F | 109.5 |
C35—C36—C17 | 131.2 (4) | H75E—C75'—H75F | 109.5 |
N3—C37—H37A | 109.5 | O9'—C76'—O10' | 121.8 (9) |
N3—C37—H37B | 109.5 | O9'—C76'—C75' | 120.0 (9) |
H37A—C37—H37B | 109.5 | O10'—C76'—C75' | 118.3 (9) |
N3—C37—H37C | 109.5 | O10'—C77'—C78' | 109.6 (9) |
H37A—C37—H37C | 109.5 | O10'—C77'—H77C | 109.7 |
H37B—C37—H37C | 109.5 | C78'—C77'—H77C | 109.7 |
C39—C38—C54 | 112.4 (3) | O10'—C77'—H77D | 109.7 |
C39—C38—C56 | 108.5 (3) | C78'—C77'—H77D | 109.7 |
C54—C38—C56 | 103.9 (3) | H77C—C77'—H77D | 108.2 |
C39—C38—S2 | 104.7 (2) | C77'—C78'—H78D | 109.5 |
C54—C38—S2 | 111.5 (2) | C77'—C78'—H78E | 109.5 |
C56—C38—S2 | 116.0 (2) | H78D—C78'—H78E | 109.5 |
O5—C39—N5 | 122.6 (3) | C77'—C78'—H78F | 109.5 |
O5—C39—C38 | 124.4 (3) | H78D—C78'—H78F | 109.5 |
N5—C39—C38 | 113.0 (3) | H78E—C78'—H78F | 109.5 |
C3—S1—C1—C2 | 7.8 (3) | C40—N5—C39—O5 | −179.6 (3) |
C3—S1—C1—C17 | −113.5 (3) | C43—N5—C39—O5 | 4.7 (5) |
C3—S1—C1—C19 | 126.9 (3) | C40—N5—C39—C38 | 1.1 (4) |
C3—N1—C2—O1 | −177.4 (3) | C43—N5—C39—C38 | −174.6 (3) |
C6—N1—C2—O1 | −3.6 (5) | C54—C38—C39—O5 | 62.9 (5) |
C3—N1—C2—C1 | 1.4 (4) | C56—C38—C39—O5 | −51.4 (5) |
C6—N1—C2—C1 | 175.2 (3) | S2—C38—C39—O5 | −175.8 (3) |
C17—C1—C2—O1 | −67.2 (5) | C54—C38—C39—N5 | −117.7 (3) |
C19—C1—C2—O1 | 47.1 (5) | C56—C38—C39—N5 | 128.0 (3) |
S1—C1—C2—O1 | 172.2 (3) | S2—C38—C39—N5 | 3.5 (3) |
C17—C1—C2—N1 | 114.0 (3) | C41—N6—C40—N5 | 1.2 (5) |
C19—C1—C2—N1 | −131.8 (3) | C41—N6—C40—S2 | −178.8 (3) |
S1—C1—C2—N1 | −6.6 (3) | C39—N5—C40—N6 | 174.4 (3) |
C4—N2—C3—N1 | −1.5 (6) | C43—N5—C40—N6 | −9.8 (5) |
C4—N2—C3—S1 | 177.2 (3) | C39—N5—C40—S2 | −5.6 (4) |
C2—N1—C3—N2 | −176.2 (4) | C43—N5—C40—S2 | 170.1 (2) |
C6—N1—C3—N2 | 10.1 (6) | C38—S2—C40—N6 | −173.5 (3) |
C2—N1—C3—S1 | 5.0 (4) | C38—S2—C40—N5 | 6.6 (3) |
C6—N1—C3—S1 | −168.7 (3) | C40—N6—C41—C42 | 4.6 (6) |
C1—S1—C3—N2 | 173.5 (3) | C40—N6—C41—C50 | −176.7 (4) |
C1—S1—C3—N1 | −7.7 (3) | N6—C41—C42—C51 | 178.2 (3) |
C3—N2—C4—C5 | −4.7 (6) | C50—C41—C42—C51 | −0.3 (6) |
C3—N2—C4—C13 | 176.7 (4) | N6—C41—C42—C43 | −1.7 (6) |
N2—C4—C5—C14 | −177.7 (4) | C50—C41—C42—C43 | 179.8 (4) |
C13—C4—C5—C14 | 0.7 (7) | C39—N5—C43—C42 | −173.4 (3) |
N2—C4—C5—C6 | 2.2 (6) | C40—N5—C43—C42 | 11.2 (4) |
C13—C4—C5—C6 | −179.4 (4) | C39—N5—C43—C44 | 60.2 (4) |
C3—N1—C6—C7 | 115.0 (4) | C40—N5—C43—C44 | −115.2 (4) |
C2—N1—C6—C7 | −58.4 (4) | C41—C42—C43—N5 | −5.9 (5) |
C3—N1—C6—C5 | −10.9 (4) | C51—C42—C43—N5 | 174.3 (3) |
C2—N1—C6—C5 | 175.8 (3) | C41—C42—C43—C44 | 119.0 (4) |
C4—C5—C6—N1 | 5.3 (5) | C51—C42—C43—C44 | −60.9 (4) |
C14—C5—C6—N1 | −174.9 (3) | N5—C43—C44—C45 | 65.5 (4) |
C4—C5—C6—C7 | −118.7 (4) | C42—C43—C44—C45 | −58.5 (4) |
C14—C5—C6—C7 | 61.2 (5) | N5—C43—C44—C49 | −117.8 (4) |
N1—C6—C7—C8 | −66.3 (5) | C42—C43—C44—C49 | 118.1 (4) |
C5—C6—C7—C8 | 56.3 (5) | C49—C44—C45—C46 | −1.6 (5) |
N1—C6—C7—C12 | 114.6 (4) | C43—C44—C45—C46 | 175.3 (3) |
C5—C6—C7—C12 | −122.9 (4) | C49—C44—C45—Cl3 | 176.9 (3) |
C12—C7—C8—C9 | 1.8 (6) | C43—C44—C45—Cl3 | −6.2 (5) |
C6—C7—C8—C9 | −177.4 (4) | C44—C45—C46—C47 | 0.2 (6) |
C12—C7—C8—Cl1 | −175.6 (3) | Cl3—C45—C46—C47 | −178.4 (3) |
C6—C7—C8—Cl1 | 5.2 (5) | C45—C46—C47—C48 | 0.8 (7) |
C7—C8—C9—C10 | −1.2 (7) | C46—C47—C48—C49 | −0.3 (7) |
Cl1—C8—C9—C10 | 176.3 (4) | C47—C48—C49—C44 | −1.3 (6) |
C8—C9—C10—C11 | −0.5 (7) | C47—C48—C49—Cl4 | 178.5 (3) |
C9—C10—C11—C12 | 1.4 (7) | C45—C44—C49—C48 | 2.1 (5) |
C10—C11—C12—C7 | −0.7 (6) | C43—C44—C49—C48 | −174.8 (3) |
C10—C11—C12—Cl2 | 179.7 (3) | C45—C44—C49—Cl4 | −177.6 (3) |
C8—C7—C12—C11 | −0.8 (6) | C43—C44—C49—Cl4 | 5.5 (5) |
C6—C7—C12—C11 | 178.4 (3) | C52—O7—C51—O6 | −12.4 (7) |
C8—C7—C12—Cl2 | 178.7 (3) | C52'—O7—C51—O6 | 21.8 (12) |
C6—C7—C12—Cl2 | −2.1 (5) | C52—O7—C51—C42 | 168.4 (4) |
C15—O3—C14—O2 | 0.4 (9) | C52'—O7—C51—C42 | −157.3 (11) |
C15'—O3—C14—O2 | 19.5 (14) | C41—C42—C51—O6 | −9.5 (7) |
C15—O3—C14—C5 | −179.3 (6) | C43—C42—C51—O6 | 170.4 (4) |
C15'—O3—C14—C5 | −160.3 (13) | C41—C42—C51—O7 | 169.6 (4) |
C4—C5—C14—O2 | 2.1 (7) | C43—C42—C51—O7 | −10.5 (5) |
C6—C5—C14—O2 | −177.8 (4) | C51—O7—C52—C53 | 120.0 (7) |
C4—C5—C14—O3 | −178.2 (4) | C52'—O7—C52—C53 | 35.7 (18) |
C6—C5—C14—O3 | 2.0 (5) | C51—O7—C52'—C53' | −145.7 (17) |
C14—O3—C15—C16 | 100.9 (13) | C52—O7—C52'—C53' | −36.1 (14) |
C15'—O3—C15—C16 | 39 (3) | C55—N7—C54—C73 | −170.6 (3) |
C14—O3—C15'—C16' | 171.4 (18) | C74—N7—C54—C73 | 62.8 (4) |
C15—O3—C15'—C16' | −62 (3) | C55—N7—C54—C67 | 74.6 (4) |
C18—N3—C17—C36 | 170.0 (3) | C74—N7—C54—C67 | −52.0 (4) |
C37—N3—C17—C36 | −63.2 (4) | C55—N7—C54—C38 | −41.9 (4) |
C18—N3—C17—C30 | −77.0 (4) | C74—N7—C54—C38 | −168.5 (3) |
C37—N3—C17—C30 | 49.8 (4) | C39—C38—C54—N7 | −95.5 (3) |
C18—N3—C17—C1 | 40.5 (4) | C56—C38—C54—N7 | 21.6 (3) |
C37—N3—C17—C1 | 167.3 (3) | S2—C38—C54—N7 | 147.2 (2) |
C2—C1—C17—N3 | 94.7 (3) | C39—C38—C54—C73 | 29.6 (5) |
C19—C1—C17—N3 | −21.5 (3) | C56—C38—C54—C73 | 146.7 (3) |
S1—C1—C17—N3 | −148.3 (2) | S2—C38—C54—C73 | −87.7 (4) |
C2—C1—C17—C36 | −31.3 (4) | C39—C38—C54—C67 | 144.0 (3) |
C19—C1—C17—C36 | −147.5 (3) | C56—C38—C54—C67 | −98.9 (3) |
S1—C1—C17—C36 | 85.7 (4) | S2—C38—C54—C67 | 26.8 (4) |
C2—C1—C17—C30 | −146.6 (3) | C54—N7—C55—C56 | 45.4 (4) |
C19—C1—C17—C30 | 97.2 (3) | C74—N7—C55—C56 | 172.7 (3) |
S1—C1—C17—C30 | −29.6 (4) | N7—C55—C56—C57 | −158.3 (3) |
C37—N3—C18—C19 | −170.7 (3) | N7—C55—C56—C38 | −29.0 (4) |
C17—N3—C18—C19 | −43.4 (4) | C39—C38—C56—C57 | −107.4 (4) |
N3—C18—C19—C20 | 157.7 (3) | C54—C38—C56—C57 | 132.8 (4) |
N3—C18—C19—C1 | 27.4 (4) | S2—C38—C56—C57 | 10.1 (5) |
C2—C1—C19—C20 | 108.2 (4) | C39—C38—C56—C55 | 124.2 (3) |
C17—C1—C19—C20 | −132.6 (3) | C54—C38—C56—C55 | 4.4 (4) |
S1—C1—C19—C20 | −9.5 (5) | S2—C38—C56—C55 | −118.3 (3) |
C2—C1—C19—C18 | −122.4 (3) | C55—C56—C57—C58 | 49.1 (5) |
C17—C1—C19—C18 | −3.2 (4) | C38—C56—C57—C58 | −73.6 (5) |
S1—C1—C19—C18 | 119.9 (3) | C55—C56—C57—C66 | −132.3 (4) |
C18—C19—C20—C21 | −49.9 (5) | C38—C56—C57—C66 | 105.1 (4) |
C1—C19—C20—C21 | 73.9 (5) | C66—C57—C58—C59 | 0.9 (7) |
C18—C19—C20—C29 | 127.6 (4) | C56—C57—C58—C59 | 179.6 (5) |
C1—C19—C20—C29 | −108.5 (4) | C57—C58—C59—C60 | −0.2 (9) |
C29—C20—C21—C22 | 0.4 (7) | C58—C59—C60—C61 | 1.7 (11) |
C19—C20—C21—C22 | 178.0 (4) | C59—C60—C61—C66 | −3.9 (11) |
C20—C21—C22—C23 | −1.9 (8) | C59—C60—C61—C62 | 178.3 (7) |
C21—C22—C23—C24 | 0.5 (9) | C60—C61—C62—C63 | −179.8 (8) |
C22—C23—C24—C29 | 2.3 (8) | C66—C61—C62—C63 | 2.3 (11) |
C22—C23—C24—C25 | −176.8 (6) | C61—C62—C63—C64 | −2.2 (12) |
C23—C24—C25—C26 | −179.3 (7) | C62—C63—C64—C65 | 0.3 (10) |
C29—C24—C25—C26 | 1.6 (10) | C63—C64—C65—C66 | 1.4 (8) |
C24—C25—C26—C27 | 0.8 (12) | C64—C65—C66—C61 | −1.2 (7) |
C25—C26—C27—C28 | −1.2 (11) | C64—C65—C66—C57 | 175.7 (4) |
C26—C27—C28—C29 | −0.9 (8) | C60—C61—C66—C65 | −178.5 (6) |
C27—C28—C29—C24 | 3.3 (7) | C62—C61—C66—C65 | −0.6 (8) |
C27—C28—C29—C20 | −175.6 (4) | C60—C61—C66—C57 | 4.5 (8) |
C23—C24—C29—C28 | 177.4 (5) | C62—C61—C66—C57 | −177.7 (5) |
C25—C24—C29—C28 | −3.5 (7) | C58—C57—C66—C65 | −179.9 (4) |
C23—C24—C29—C20 | −3.7 (7) | C56—C57—C66—C65 | 1.4 (7) |
C25—C24—C29—C20 | 175.4 (5) | C58—C57—C66—C61 | −3.0 (7) |
C21—C20—C29—C28 | −178.8 (4) | C56—C57—C66—C61 | 178.3 (4) |
C19—C20—C29—C28 | 3.7 (6) | C68—N8—C67—O8 | 176.4 (4) |
C21—C20—C29—C24 | 2.4 (6) | C68—N8—C67—C54 | −3.3 (4) |
C19—C20—C29—C24 | −175.1 (4) | N7—C54—C67—O8 | −55.1 (5) |
C31—N4—C30—O4 | −175.9 (4) | C73—C54—C67—O8 | −176.5 (4) |
C31—N4—C30—C17 | 0.2 (5) | C38—C54—C67—O8 | 58.3 (5) |
N3—C17—C30—O4 | 55.5 (6) | N7—C54—C67—N8 | 124.6 (3) |
C36—C17—C30—O4 | 176.2 (4) | C73—C54—C67—N8 | 3.2 (4) |
C1—C17—C30—O4 | −57.5 (5) | C38—C54—C67—N8 | −122.0 (3) |
N3—C17—C30—N4 | −120.6 (4) | C67—N8—C68—C69 | −174.2 (4) |
C36—C17—C30—N4 | 0.1 (4) | C67—N8—C68—C73 | 2.1 (4) |
C1—C17—C30—N4 | 126.4 (3) | C73—C68—C69—C70 | −1.3 (6) |
C30—N4—C31—C32 | 176.6 (5) | N8—C68—C69—C70 | 174.6 (4) |
C30—N4—C31—C36 | −0.4 (5) | C68—C69—C70—C71 | −0.6 (7) |
C36—C31—C32—C33 | 1.5 (8) | C69—C70—C71—C72 | 1.4 (7) |
N4—C31—C32—C33 | −175.2 (5) | C70—C71—C72—C73 | −0.4 (7) |
C31—C32—C33—C34 | −0.6 (9) | C71—C72—C73—C68 | −1.3 (6) |
C32—C33—C34—C35 | 0.2 (9) | C71—C72—C73—C54 | −174.2 (4) |
C33—C34—C35—C36 | −0.5 (8) | C69—C68—C73—C72 | 2.3 (6) |
C32—C31—C36—C35 | −1.8 (7) | N8—C68—C73—C72 | −174.2 (3) |
N4—C31—C36—C35 | 175.3 (4) | C69—C68—C73—C54 | 176.6 (4) |
C32—C31—C36—C17 | −176.8 (4) | N8—C68—C73—C54 | 0.1 (4) |
N4—C31—C36—C17 | 0.4 (5) | N7—C54—C73—C72 | 49.4 (6) |
C34—C35—C36—C31 | 1.3 (7) | C67—C54—C73—C72 | 171.4 (4) |
C34—C35—C36—C17 | 174.9 (4) | C38—C54—C73—C72 | −70.7 (6) |
N3—C17—C36—C31 | 119.1 (4) | N7—C54—C73—C68 | −124.0 (3) |
C30—C17—C36—C31 | −0.3 (4) | C67—C54—C73—C68 | −2.0 (4) |
C1—C17—C36—C31 | −120.3 (4) | C38—C54—C73—C68 | 115.9 (4) |
N3—C17—C36—C35 | −55.0 (6) | C77—O10—C76—O9 | −11 (3) |
C30—C17—C36—C35 | −174.4 (4) | C77—O10—C76—C75 | −174.1 (19) |
C1—C17—C36—C35 | 65.6 (6) | C76—O10—C77—C78 | −166.1 (19) |
C40—S2—C38—C39 | −5.5 (3) | C77'—O10'—C76'—O9' | 2 (5) |
C40—S2—C38—C54 | 116.3 (3) | C77'—O10'—C76'—C75' | −178 (2) |
C40—S2—C38—C56 | −125.1 (3) | C76'—O10'—C77'—C78' | 56 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
N8—H8···N6i | 0.86 | 2.03 | 2.854 (5) | 161 |
C6—H6···Cl2 | 0.98 | 2.53 | 3.108 (4) | 117 |
C10—H10···O5ii | 0.93 | 2.38 | 3.106 (6) | 135 |
C18—H18B···O4 | 0.97 | 2.44 | 3.016 (5) | 117 |
C19—H19···O1 | 0.98 | 2.40 | 2.909 (5) | 112 |
C21—H21···O4 | 0.93 | 2.48 | 3.335 (6) | 152 |
C35—H35···O1 | 0.93 | 2.49 | 3.135 (6) | 127 |
C43—H43···Cl4 | 0.98 | 2.52 | 3.103 (4) | 118 |
C47—H47···O1iii | 0.93 | 2.59 | 3.349 (6) | 139 |
C50—H50C···O6 | 0.96 | 2.09 | 2.829 (6) | 132 |
C55—H55A···O8 | 0.97 | 2.44 | 3.031 (6) | 119 |
C56—H56···O5 | 0.98 | 2.48 | 2.960 (5) | 110 |
C58—H58···O8 | 0.93 | 2.48 | 3.320 (6) | 150 |
C72—H72···O5 | 0.93 | 2.51 | 3.099 (5) | 121 |
Symmetry codes: (i) x, −y+1/2, z+1/2; (ii) −x+1, −y+1, −z+1; (iii) −x+1, −y+1, −z. |
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