Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807011555/sg2144sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807011555/sg2144Isup2.hkl |
CCDC reference: 643089
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.012 Å
- R factor = 0.095
- wR factor = 0.283
- Data-to-parameter ratio = 13.0
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 12
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.283 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 49 Perc. PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.99 PLAT084_ALERT_2_C High R2 Value .................................. 0.28 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.71 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.08 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.02 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C11A - C12A .. 6.09 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N4A PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.09 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.36 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.51 PLAT410_ALERT_2_C Short Intra H...H Contact H1A1 .. H13A .. 1.93 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O31A .. C3A .. 3.01 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 12 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 C6 H2 N3 O7
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 18 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97.
C17H20ClN2S+·C6H2N3O7− | Z = 4 |
Mr = 547.97 | F(000) = 1136 |
Triclinic, P1 | Dx = 1.480 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 12.3355 (14) Å | Cell parameters from 12532 reflections |
b = 14.6631 (19) Å | θ = 3.6–25.6° |
c = 15.5340 (19) Å | µ = 0.30 mm−1 |
α = 108.758 (10)° | T = 173 K |
β = 104.675 (10)° | Plate, orange |
γ = 100.922 (9)° | 0.22 × 0.18 × 0.04 mm |
V = 2458.6 (6) Å3 |
Stoe IPDS-II two-circle diffractometer | 8664 independent reflections |
Radiation source: fine-focus sealed tube | 4240 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.089 |
ω scans | θmax = 25.0°, θmin = 3.5° |
Absorption correction: multi-scan (MULABS; Spek, 2003; Blessing, 1995) | h = −14→14 |
Tmin = 0.948, Tmax = 0.998 | k = −17→15 |
30547 measured reflections | l = −18→18 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.095 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.283 | H-atom parameters constrained |
S = 0.98 | w = 1/[σ2(Fo2) + (0.1443P)2] where P = (Fo2 + 2Fc2)/3 |
8664 reflections | (Δ/σ)max < 0.001 |
667 parameters | Δρmax = 0.94 e Å−3 |
0 restraints | Δρmin = −0.54 e Å−3 |
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 | ||
S1 | −0.1012 (2) | 0.19166 (16) | 0.39451 (16) | 0.0923 (8) | |
Cl1 | 0.3626 (3) | 0.3746 (3) | 0.3353 (2) | 0.1123 (9) | |
N1 | −0.0614 (5) | 0.3582 (4) | 0.3216 (4) | 0.0572 (15) | |
C1 | −0.0689 (6) | 0.4121 (4) | 0.2554 (4) | 0.0511 (16) | |
H1A | −0.1528 | 0.4030 | 0.2234 | 0.061* | |
H1B | −0.0380 | 0.3793 | 0.2045 | 0.061* | |
C2 | −0.0036 (5) | 0.5260 (4) | 0.3009 (4) | 0.0455 (15) | |
H2A | −0.0277 | 0.5607 | 0.3558 | 0.055* | |
H2B | 0.0822 | 0.5377 | 0.3246 | 0.055* | |
C3 | −0.0369 (5) | 0.5651 (4) | 0.2217 (4) | 0.0419 (14) | |
H3A | −0.0263 | 0.5208 | 0.1631 | 0.050* | |
H3B | −0.1210 | 0.5614 | 0.2056 | 0.050* | |
N4 | 0.0336 (4) | 0.6712 (4) | 0.2486 (4) | 0.0482 (13) | |
H4 | 0.1122 | 0.6735 | 0.2628 | 0.058* | |
C4 | −0.0009 (9) | 0.6998 (7) | 0.1629 (7) | 0.103 (3) | |
H4B | −0.0845 | 0.6950 | 0.1446 | 0.154* | |
H4C | 0.0141 | 0.6540 | 0.1085 | 0.154* | |
H4D | 0.0453 | 0.7692 | 0.1797 | 0.154* | |
C5 | 0.0211 (6) | 0.7455 (5) | 0.3345 (6) | 0.073 (2) | |
H5A | 0.0694 | 0.8132 | 0.3483 | 0.110* | |
H5B | 0.0469 | 0.7278 | 0.3905 | 0.110* | |
H5C | −0.0613 | 0.7444 | 0.3212 | 0.110* | |
C11 | 0.0340 (8) | 0.2527 (5) | 0.3889 (5) | 0.072 (2) | |
C12 | 0.0366 (7) | 0.3255 (5) | 0.3458 (5) | 0.0591 (19) | |
C13 | 0.1400 (8) | 0.3605 (6) | 0.3286 (5) | 0.068 (2) | |
H13 | 0.1445 | 0.4077 | 0.2988 | 0.082* | |
C14 | 0.2357 (8) | 0.3261 (6) | 0.3554 (6) | 0.079 (2) | |
C15 | 0.2352 (10) | 0.2577 (7) | 0.3989 (6) | 0.084 (3) | |
H15 | 0.3021 | 0.2359 | 0.4171 | 0.101* | |
C16 | 0.1326 (10) | 0.2218 (6) | 0.4152 (5) | 0.086 (3) | |
H16 | 0.1299 | 0.1746 | 0.4451 | 0.103* | |
C21 | −0.1606 (7) | 0.2939 (6) | 0.4177 (5) | 0.072 (2) | |
C22 | −0.1389 (6) | 0.3652 (6) | 0.3774 (5) | 0.064 (2) | |
C23 | −0.1957 (6) | 0.4393 (6) | 0.3910 (5) | 0.064 (2) | |
H23 | −0.1806 | 0.4884 | 0.3645 | 0.077* | |
C24 | −0.2766 (7) | 0.4446 (7) | 0.4438 (5) | 0.086 (3) | |
H24 | −0.3146 | 0.4958 | 0.4525 | 0.103* | |
C25 | −0.2966 (8) | 0.3711 (8) | 0.4817 (6) | 0.091 (3) | |
H25 | −0.3500 | 0.3714 | 0.5163 | 0.109* | |
C26 | −0.2390 (8) | 0.2975 (7) | 0.4693 (5) | 0.080 (3) | |
H26 | −0.2530 | 0.2486 | 0.4963 | 0.096* | |
O31 | 0.2287 (5) | 0.6237 (6) | 0.2635 (6) | 0.110 (2) | |
C31 | 0.3274 (6) | 0.6110 (7) | 0.2617 (6) | 0.067 (2) | |
C32 | 0.4359 (6) | 0.6851 (5) | 0.3330 (5) | 0.0575 (18) | |
C33 | 0.5456 (5) | 0.6735 (5) | 0.3382 (5) | 0.0466 (15) | |
H33 | 0.6142 | 0.7214 | 0.3881 | 0.056* | |
C34 | 0.5527 (5) | 0.5906 (5) | 0.2689 (4) | 0.0470 (15) | |
C35 | 0.4520 (5) | 0.5197 (5) | 0.1962 (5) | 0.0530 (16) | |
H35 | 0.4585 | 0.4640 | 0.1475 | 0.064* | |
C36 | 0.3458 (6) | 0.5302 (6) | 0.1950 (6) | 0.0591 (18) | |
N32 | 0.4344 (8) | 0.7775 (6) | 0.4058 (7) | 0.081 (2) | |
O321 | 0.3562 (8) | 0.8150 (6) | 0.3797 (5) | 0.122 (3) | |
O322 | 0.5063 (6) | 0.8117 (4) | 0.4877 (5) | 0.0809 (16) | |
N34 | 0.6659 (5) | 0.5772 (5) | 0.2693 (4) | 0.0607 (15) | |
O341 | 0.7538 (4) | 0.6420 (4) | 0.3338 (4) | 0.0752 (15) | |
O342 | 0.6709 (4) | 0.5026 (5) | 0.2073 (4) | 0.0796 (16) | |
N36 | 0.2439 (5) | 0.4508 (6) | 0.1133 (6) | 0.075 (2) | |
O361 | 0.2563 (5) | 0.4188 (5) | 0.0338 (5) | 0.096 (2) | |
O362 | 0.1535 (5) | 0.4258 (6) | 0.1303 (5) | 0.112 (2) | |
S1A | 0.2816 (2) | 0.15171 (16) | 0.80216 (15) | 0.0746 (6) | |
Cl1A | 0.8219 (3) | 0.3829 (2) | 0.99075 (19) | 0.1497 (16) | |
N1A | 0.4753 (5) | 0.0837 (4) | 0.7412 (4) | 0.0544 (14) | |
C1A | 0.5576 (5) | 0.0242 (6) | 0.7241 (5) | 0.0572 (18) | |
H1A1 | 0.6354 | 0.0606 | 0.7750 | 0.069* | |
H1A2 | 0.5671 | 0.0172 | 0.6611 | 0.069* | |
C2A | 0.5148 (5) | −0.0793 (5) | 0.7242 (4) | 0.0491 (15) | |
H2A1 | 0.5708 | −0.1178 | 0.7112 | 0.059* | |
H2A2 | 0.4376 | −0.1166 | 0.6729 | 0.059* | |
C3A | 0.5041 (6) | −0.0685 (5) | 0.8225 (5) | 0.0504 (16) | |
H3A1 | 0.5595 | −0.0036 | 0.8720 | 0.061* | |
H3A2 | 0.4237 | −0.0666 | 0.8206 | 0.061* | |
N4A | 0.5289 (4) | −0.1528 (3) | 0.8516 (3) | 0.0394 (11) | |
H4A | 0.6041 | −0.1541 | 0.8517 | 0.047* | |
C4A | 0.4470 (6) | −0.2524 (5) | 0.7838 (5) | 0.068 (2) | |
H4A1 | 0.4673 | −0.3045 | 0.8058 | 0.102* | |
H4A2 | 0.4525 | −0.2661 | 0.7193 | 0.102* | |
H4A3 | 0.3667 | −0.2529 | 0.7813 | 0.102* | |
C5A | 0.5275 (6) | −0.1340 (6) | 0.9524 (5) | 0.0596 (18) | |
H5A1 | 0.5825 | −0.0678 | 0.9970 | 0.089* | |
H5A2 | 0.5509 | −0.1865 | 0.9721 | 0.089* | |
H5A3 | 0.4482 | −0.1354 | 0.9538 | 0.089* | |
C11A | 0.4349 (9) | 0.2207 (6) | 0.8508 (5) | 0.078 (3) | |
C12A | 0.5150 (7) | 0.1763 (5) | 0.8156 (5) | 0.0600 (19) | |
C13A | 0.6356 (8) | 0.2315 (6) | 0.8608 (5) | 0.080 (3) | |
H13A | 0.6924 | 0.2059 | 0.8377 | 0.096* | |
C14A | 0.6697 (11) | 0.3209 (8) | 0.9372 (7) | 0.102 (4) | |
C15A | 0.5924 (15) | 0.3660 (7) | 0.9730 (7) | 0.118 (5) | |
H15A | 0.6203 | 0.4294 | 1.0259 | 0.142* | |
C16A | 0.4720 (13) | 0.3153 (7) | 0.9287 (6) | 0.105 (4) | |
H16A | 0.4164 | 0.3441 | 0.9507 | 0.126* | |
C21A | 0.2766 (6) | 0.0935 (5) | 0.6828 (5) | 0.0492 (16) | |
C22A | 0.3717 (5) | 0.0620 (4) | 0.6631 (4) | 0.0433 (14) | |
C23A | 0.3583 (5) | 0.0095 (5) | 0.5670 (5) | 0.0490 (15) | |
H23A | 0.4200 | −0.0148 | 0.5518 | 0.059* | |
C24A | 0.2563 (5) | −0.0079 (5) | 0.4928 (5) | 0.0490 (15) | |
H24A | 0.2489 | −0.0441 | 0.4277 | 0.059* | |
C25A | 0.1659 (6) | 0.0267 (5) | 0.5130 (5) | 0.0551 (17) | |
H25A | 0.0972 | 0.0160 | 0.4619 | 0.066* | |
C26A | 0.1750 (6) | 0.0763 (5) | 0.6063 (6) | 0.0560 (17) | |
H26A | 0.1120 | 0.0996 | 0.6200 | 0.067* | |
O31A | 0.7529 (3) | −0.0780 (3) | 0.8606 (3) | 0.0524 (11) | |
C31A | 0.8520 (5) | −0.0902 (4) | 0.8712 (4) | 0.0371 (13) | |
C32A | 0.8977 (4) | −0.1485 (4) | 0.9232 (4) | 0.0362 (13) | |
C33A | 1.0085 (5) | −0.1598 (4) | 0.9398 (4) | 0.0429 (14) | |
H33A | 1.0346 | −0.1953 | 0.9785 | 0.052* | |
C34A | 1.0815 (5) | −0.1175 (5) | 0.8980 (4) | 0.0423 (14) | |
C35A | 1.0460 (5) | −0.0607 (4) | 0.8467 (4) | 0.0393 (13) | |
H35A | 1.0968 | −0.0315 | 0.8196 | 0.047* | |
C36A | 0.9386 (5) | −0.0470 (4) | 0.8351 (4) | 0.0411 (14) | |
N32A | 0.8237 (4) | −0.1941 (4) | 0.9672 (4) | 0.0468 (12) | |
O32A | 0.7180 (4) | −0.2336 (4) | 0.9226 (4) | 0.0687 (15) | |
O32B | 0.8725 (4) | −0.1919 (4) | 1.0480 (3) | 0.0583 (12) | |
N34A | 1.1965 (4) | −0.1294 (4) | 0.9124 (4) | 0.0579 (15) | |
O34A | 1.2262 (4) | −0.1821 (5) | 0.9567 (4) | 0.0818 (17) | |
O34B | 1.2625 (4) | −0.0864 (5) | 0.8803 (5) | 0.0852 (18) | |
N36A | 0.9109 (5) | 0.0187 (4) | 0.7832 (4) | 0.0570 (15) | |
O36A | 0.9633 (4) | 0.0281 (4) | 0.7266 (3) | 0.0692 (14) | |
O36B | 0.8409 (4) | 0.0651 (4) | 0.8018 (5) | 0.0856 (19) |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.142 (2) | 0.0451 (11) | 0.0775 (13) | −0.0040 (12) | 0.0257 (13) | 0.0354 (10) |
Cl1 | 0.114 (2) | 0.142 (3) | 0.138 (2) | 0.0787 (19) | 0.0674 (17) | 0.084 (2) |
N1 | 0.073 (4) | 0.035 (3) | 0.057 (3) | −0.003 (3) | 0.013 (3) | 0.028 (3) |
C1 | 0.057 (4) | 0.034 (3) | 0.056 (4) | −0.002 (3) | 0.010 (3) | 0.025 (3) |
C2 | 0.047 (3) | 0.033 (3) | 0.053 (3) | 0.000 (3) | 0.010 (3) | 0.024 (3) |
C3 | 0.041 (3) | 0.029 (3) | 0.054 (3) | 0.010 (2) | 0.008 (3) | 0.019 (3) |
N4 | 0.034 (3) | 0.040 (3) | 0.078 (3) | 0.014 (2) | 0.013 (2) | 0.034 (3) |
C4 | 0.126 (8) | 0.055 (5) | 0.117 (7) | 0.006 (5) | 0.000 (6) | 0.065 (5) |
C5 | 0.052 (4) | 0.035 (4) | 0.112 (6) | 0.007 (3) | 0.025 (4) | 0.008 (4) |
C11 | 0.119 (7) | 0.038 (4) | 0.050 (4) | 0.019 (4) | 0.018 (4) | 0.018 (3) |
C12 | 0.088 (5) | 0.034 (4) | 0.049 (4) | 0.014 (3) | 0.011 (3) | 0.019 (3) |
C13 | 0.100 (6) | 0.049 (4) | 0.069 (5) | 0.032 (4) | 0.034 (4) | 0.031 (4) |
C14 | 0.112 (7) | 0.059 (5) | 0.073 (5) | 0.045 (5) | 0.022 (5) | 0.030 (4) |
C15 | 0.117 (8) | 0.082 (6) | 0.069 (5) | 0.057 (6) | 0.026 (5) | 0.039 (5) |
C16 | 0.145 (9) | 0.061 (5) | 0.061 (5) | 0.053 (6) | 0.021 (5) | 0.033 (4) |
C21 | 0.088 (5) | 0.057 (5) | 0.051 (4) | −0.008 (4) | 0.007 (4) | 0.023 (3) |
C22 | 0.067 (4) | 0.052 (4) | 0.056 (4) | −0.018 (4) | 0.006 (3) | 0.030 (3) |
C23 | 0.061 (4) | 0.056 (5) | 0.062 (4) | −0.008 (4) | 0.012 (3) | 0.027 (4) |
C24 | 0.080 (5) | 0.087 (6) | 0.058 (4) | −0.021 (5) | 0.003 (4) | 0.029 (4) |
C25 | 0.078 (6) | 0.101 (8) | 0.067 (5) | −0.021 (6) | 0.015 (4) | 0.034 (5) |
C26 | 0.086 (6) | 0.074 (6) | 0.062 (5) | −0.019 (5) | 0.016 (4) | 0.037 (4) |
O31 | 0.063 (4) | 0.164 (7) | 0.188 (7) | 0.072 (4) | 0.078 (4) | 0.126 (6) |
C31 | 0.042 (4) | 0.090 (6) | 0.111 (6) | 0.030 (4) | 0.036 (4) | 0.077 (5) |
C32 | 0.070 (5) | 0.057 (4) | 0.088 (5) | 0.041 (4) | 0.050 (4) | 0.050 (4) |
C33 | 0.047 (4) | 0.039 (4) | 0.067 (4) | 0.014 (3) | 0.028 (3) | 0.029 (3) |
C34 | 0.040 (3) | 0.053 (4) | 0.059 (4) | 0.017 (3) | 0.021 (3) | 0.030 (3) |
C35 | 0.050 (4) | 0.051 (4) | 0.070 (4) | 0.021 (3) | 0.018 (3) | 0.037 (3) |
C36 | 0.045 (4) | 0.060 (5) | 0.092 (5) | 0.019 (3) | 0.028 (4) | 0.047 (4) |
N32 | 0.111 (6) | 0.081 (5) | 0.123 (6) | 0.059 (5) | 0.086 (5) | 0.077 (5) |
O321 | 0.199 (8) | 0.137 (6) | 0.150 (6) | 0.140 (6) | 0.120 (6) | 0.105 (5) |
O322 | 0.105 (5) | 0.060 (4) | 0.099 (4) | 0.026 (3) | 0.062 (4) | 0.037 (3) |
N34 | 0.041 (3) | 0.088 (5) | 0.067 (4) | 0.034 (3) | 0.023 (3) | 0.035 (4) |
O341 | 0.040 (3) | 0.090 (4) | 0.093 (4) | 0.021 (3) | 0.024 (3) | 0.030 (3) |
O342 | 0.058 (3) | 0.106 (5) | 0.075 (3) | 0.047 (3) | 0.027 (3) | 0.019 (3) |
N36 | 0.041 (4) | 0.083 (5) | 0.113 (6) | 0.011 (3) | 0.014 (4) | 0.065 (5) |
O361 | 0.074 (4) | 0.075 (4) | 0.110 (5) | 0.002 (3) | 0.001 (4) | 0.034 (4) |
O362 | 0.042 (3) | 0.144 (6) | 0.161 (6) | 0.003 (3) | 0.015 (3) | 0.101 (5) |
S1A | 0.1149 (17) | 0.0662 (13) | 0.0803 (13) | 0.0475 (12) | 0.0584 (12) | 0.0441 (11) |
Cl1A | 0.185 (3) | 0.0876 (19) | 0.0857 (16) | −0.0586 (19) | −0.0375 (17) | 0.0395 (14) |
N1A | 0.049 (3) | 0.046 (3) | 0.066 (3) | 0.009 (3) | 0.009 (3) | 0.030 (3) |
C1A | 0.036 (3) | 0.073 (5) | 0.080 (4) | 0.018 (3) | 0.021 (3) | 0.050 (4) |
C2A | 0.042 (3) | 0.063 (4) | 0.054 (4) | 0.024 (3) | 0.016 (3) | 0.032 (3) |
C3A | 0.048 (4) | 0.059 (4) | 0.066 (4) | 0.028 (3) | 0.021 (3) | 0.043 (3) |
N4A | 0.029 (2) | 0.038 (3) | 0.058 (3) | 0.010 (2) | 0.016 (2) | 0.026 (2) |
C4A | 0.057 (4) | 0.051 (4) | 0.082 (5) | 0.006 (3) | 0.007 (4) | 0.026 (4) |
C5A | 0.049 (4) | 0.081 (5) | 0.069 (4) | 0.028 (4) | 0.024 (3) | 0.046 (4) |
C11A | 0.134 (8) | 0.044 (4) | 0.050 (4) | 0.011 (5) | 0.019 (4) | 0.029 (4) |
C12A | 0.083 (5) | 0.048 (4) | 0.052 (4) | 0.014 (4) | 0.014 (4) | 0.033 (4) |
C13A | 0.095 (6) | 0.056 (5) | 0.055 (4) | −0.019 (4) | −0.014 (4) | 0.032 (4) |
C14A | 0.151 (9) | 0.057 (6) | 0.058 (5) | −0.019 (6) | −0.008 (6) | 0.034 (5) |
C15A | 0.238 (16) | 0.036 (5) | 0.054 (5) | 0.008 (7) | 0.039 (8) | 0.012 (4) |
C16A | 0.203 (12) | 0.059 (6) | 0.063 (5) | 0.029 (7) | 0.052 (7) | 0.037 (5) |
C21A | 0.065 (4) | 0.039 (3) | 0.065 (4) | 0.022 (3) | 0.033 (3) | 0.034 (3) |
C22A | 0.034 (3) | 0.043 (3) | 0.065 (4) | 0.013 (3) | 0.017 (3) | 0.034 (3) |
C23A | 0.036 (3) | 0.050 (4) | 0.067 (4) | 0.014 (3) | 0.021 (3) | 0.026 (3) |
C24A | 0.050 (4) | 0.049 (4) | 0.055 (4) | 0.015 (3) | 0.020 (3) | 0.028 (3) |
C25A | 0.045 (4) | 0.052 (4) | 0.074 (5) | 0.018 (3) | 0.014 (3) | 0.036 (4) |
C26A | 0.050 (4) | 0.048 (4) | 0.093 (5) | 0.030 (3) | 0.031 (4) | 0.040 (4) |
O31A | 0.029 (2) | 0.060 (3) | 0.087 (3) | 0.0167 (19) | 0.017 (2) | 0.052 (2) |
C31A | 0.029 (3) | 0.035 (3) | 0.047 (3) | 0.009 (2) | 0.005 (2) | 0.022 (3) |
C32A | 0.027 (3) | 0.036 (3) | 0.056 (3) | 0.015 (2) | 0.016 (2) | 0.025 (3) |
C33A | 0.034 (3) | 0.044 (3) | 0.055 (3) | 0.011 (3) | 0.011 (3) | 0.028 (3) |
C34A | 0.028 (3) | 0.043 (3) | 0.059 (4) | 0.009 (2) | 0.013 (3) | 0.026 (3) |
C35A | 0.028 (3) | 0.037 (3) | 0.055 (3) | 0.005 (2) | 0.016 (2) | 0.023 (3) |
C36A | 0.032 (3) | 0.034 (3) | 0.058 (3) | 0.005 (2) | 0.009 (3) | 0.025 (3) |
N32A | 0.039 (3) | 0.049 (3) | 0.068 (3) | 0.020 (2) | 0.018 (2) | 0.037 (3) |
O32A | 0.035 (2) | 0.083 (4) | 0.122 (4) | 0.020 (2) | 0.028 (3) | 0.079 (3) |
O32B | 0.062 (3) | 0.061 (3) | 0.070 (3) | 0.017 (2) | 0.027 (2) | 0.044 (2) |
N34A | 0.038 (3) | 0.058 (4) | 0.089 (4) | 0.019 (3) | 0.025 (3) | 0.037 (3) |
O34A | 0.048 (3) | 0.100 (4) | 0.140 (5) | 0.040 (3) | 0.037 (3) | 0.086 (4) |
O34B | 0.041 (3) | 0.107 (5) | 0.152 (5) | 0.032 (3) | 0.051 (3) | 0.086 (4) |
N36A | 0.032 (3) | 0.056 (4) | 0.079 (4) | 0.002 (3) | 0.002 (3) | 0.040 (3) |
O36A | 0.075 (3) | 0.076 (4) | 0.065 (3) | 0.007 (3) | 0.023 (3) | 0.046 (3) |
O36B | 0.049 (3) | 0.093 (4) | 0.167 (6) | 0.035 (3) | 0.044 (3) | 0.103 (4) |
S1—C21 | 1.766 (10) | S1A—C21A | 1.753 (7) |
S1—C11 | 1.775 (9) | S1A—C11A | 1.796 (10) |
Cl1—C14 | 1.739 (10) | Cl1A—C14A | 1.766 (11) |
N1—C12 | 1.391 (9) | N1A—C12A | 1.369 (9) |
N1—C22 | 1.441 (10) | N1A—C22A | 1.421 (7) |
N1—C1 | 1.481 (7) | N1A—C1A | 1.477 (9) |
C1—C2 | 1.543 (8) | C1A—C2A | 1.511 (9) |
C1—H1A | 0.9900 | C1A—H1A1 | 0.9900 |
C1—H1B | 0.9900 | C1A—H1A2 | 0.9900 |
C2—C3 | 1.515 (8) | C2A—C3A | 1.526 (8) |
C2—H2A | 0.9900 | C2A—H2A1 | 0.9900 |
C2—H2B | 0.9900 | C2A—H2A2 | 0.9900 |
C3—N4 | 1.496 (7) | C3A—N4A | 1.503 (7) |
C3—H3A | 0.9900 | C3A—H3A1 | 0.9900 |
C3—H3B | 0.9900 | C3A—H3A2 | 0.9900 |
N4—C5 | 1.492 (9) | N4A—C4A | 1.476 (8) |
N4—C4 | 1.507 (9) | N4A—C5A | 1.506 (8) |
N4—H4 | 0.9300 | N4A—H4A | 0.9300 |
C4—H4B | 0.9800 | C4A—H4A1 | 0.9800 |
C4—H4C | 0.9800 | C4A—H4A2 | 0.9800 |
C4—H4D | 0.9800 | C4A—H4A3 | 0.9800 |
C5—H5A | 0.9800 | C5A—H5A1 | 0.9800 |
C5—H5B | 0.9800 | C5A—H5A2 | 0.9800 |
C5—H5C | 0.9800 | C5A—H5A3 | 0.9800 |
C11—C16 | 1.388 (12) | C11A—C12A | 1.410 (12) |
C11—C12 | 1.430 (9) | C11A—C16A | 1.414 (12) |
C12—C13 | 1.405 (11) | C12A—C13A | 1.418 (11) |
C13—C14 | 1.390 (11) | C13A—C14A | 1.357 (13) |
C13—H13 | 0.9500 | C13A—H13A | 0.9500 |
C14—C15 | 1.378 (11) | C14A—C15A | 1.388 (17) |
C15—C16 | 1.392 (13) | C15A—C16A | 1.403 (17) |
C15—H15 | 0.9500 | C15A—H15A | 0.9500 |
C16—H16 | 0.9500 | C16A—H16A | 0.9500 |
C21—C22 | 1.398 (9) | C21A—C22A | 1.406 (9) |
C21—C26 | 1.401 (12) | C21A—C26A | 1.407 (9) |
C22—C23 | 1.391 (11) | C22A—C23A | 1.392 (9) |
C23—C24 | 1.441 (11) | C23A—C24A | 1.389 (8) |
C23—H23 | 0.9500 | C23A—H23A | 0.9500 |
C24—C25 | 1.397 (12) | C24A—C25A | 1.373 (9) |
C24—H24 | 0.9500 | C24A—H24A | 0.9500 |
C25—C26 | 1.390 (14) | C25A—C26A | 1.361 (10) |
C25—H25 | 0.9500 | C25A—H25A | 0.9500 |
C26—H26 | 0.9500 | C26A—H26A | 0.9500 |
O31—C31 | 1.272 (8) | O31A—C31A | 1.245 (6) |
C31—C36 | 1.400 (11) | C31A—C32A | 1.449 (7) |
C31—C32 | 1.457 (11) | C31A—C36A | 1.460 (8) |
C32—C33 | 1.381 (9) | C32A—C33A | 1.377 (8) |
C32—N32 | 1.467 (10) | C32A—N32A | 1.458 (7) |
C33—C34 | 1.375 (9) | C33A—C34A | 1.401 (8) |
C33—H33 | 0.9500 | C33A—H33A | 0.9500 |
C34—C35 | 1.394 (9) | C34A—C35A | 1.381 (8) |
C34—N34 | 1.446 (8) | C34A—N34A | 1.432 (8) |
C35—C36 | 1.345 (9) | C35A—C36A | 1.354 (8) |
C35—H35 | 0.9500 | C35A—H35A | 0.9500 |
C36—N36 | 1.493 (10) | C36A—N36A | 1.477 (8) |
N32—O322 | 1.226 (9) | N32A—O32A | 1.229 (6) |
N32—O321 | 1.243 (9) | N32A—O32B | 1.234 (6) |
N34—O342 | 1.227 (8) | N34A—O34B | 1.234 (7) |
N34—O341 | 1.236 (7) | N34A—O34A | 1.235 (7) |
N36—O362 | 1.227 (8) | N36A—O36B | 1.231 (8) |
N36—O361 | 1.232 (9) | N36A—O36A | 1.242 (7) |
C21—S1—C11 | 99.0 (4) | C21A—S1A—C11A | 96.5 (4) |
C12—N1—C22 | 121.3 (5) | C12A—N1A—C22A | 118.5 (6) |
C12—N1—C1 | 119.0 (6) | C12A—N1A—C1A | 119.6 (6) |
C22—N1—C1 | 117.7 (6) | C22A—N1A—C1A | 118.1 (6) |
N1—C1—C2 | 116.7 (5) | N1A—C1A—C2A | 111.7 (5) |
N1—C1—H1A | 108.1 | N1A—C1A—H1A1 | 109.3 |
C2—C1—H1A | 108.1 | C2A—C1A—H1A1 | 109.3 |
N1—C1—H1B | 108.1 | N1A—C1A—H1A2 | 109.3 |
C2—C1—H1B | 108.1 | C2A—C1A—H1A2 | 109.3 |
H1A—C1—H1B | 107.3 | H1A1—C1A—H1A2 | 107.9 |
C3—C2—C1 | 106.3 (5) | C1A—C2A—C3A | 109.2 (6) |
C3—C2—H2A | 110.5 | C1A—C2A—H2A1 | 109.8 |
C1—C2—H2A | 110.5 | C3A—C2A—H2A1 | 109.8 |
C3—C2—H2B | 110.5 | C1A—C2A—H2A2 | 109.8 |
C1—C2—H2B | 110.5 | C3A—C2A—H2A2 | 109.8 |
H2A—C2—H2B | 108.7 | H2A1—C2A—H2A2 | 108.3 |
N4—C3—C2 | 113.4 (4) | N4A—C3A—C2A | 112.9 (5) |
N4—C3—H3A | 108.9 | N4A—C3A—H3A1 | 109.0 |
C2—C3—H3A | 108.9 | C2A—C3A—H3A1 | 109.0 |
N4—C3—H3B | 108.9 | N4A—C3A—H3A2 | 109.0 |
C2—C3—H3B | 108.9 | C2A—C3A—H3A2 | 109.0 |
H3A—C3—H3B | 107.7 | H3A1—C3A—H3A2 | 107.8 |
C5—N4—C3 | 113.6 (5) | C4A—N4A—C3A | 112.8 (5) |
C5—N4—C4 | 110.2 (6) | C4A—N4A—C5A | 110.0 (5) |
C3—N4—C4 | 108.9 (5) | C3A—N4A—C5A | 110.8 (5) |
C5—N4—H4 | 108.0 | C4A—N4A—H4A | 107.7 |
C3—N4—H4 | 108.0 | C3A—N4A—H4A | 107.7 |
C4—N4—H4 | 108.0 | C5A—N4A—H4A | 107.7 |
N4—C4—H4B | 109.5 | N4A—C4A—H4A1 | 109.5 |
N4—C4—H4C | 109.5 | N4A—C4A—H4A2 | 109.5 |
H4B—C4—H4C | 109.5 | H4A1—C4A—H4A2 | 109.5 |
N4—C4—H4D | 109.5 | N4A—C4A—H4A3 | 109.5 |
H4B—C4—H4D | 109.5 | H4A1—C4A—H4A3 | 109.5 |
H4C—C4—H4D | 109.5 | H4A2—C4A—H4A3 | 109.5 |
N4—C5—H5A | 109.5 | N4A—C5A—H5A1 | 109.5 |
N4—C5—H5B | 109.5 | N4A—C5A—H5A2 | 109.5 |
H5A—C5—H5B | 109.5 | H5A1—C5A—H5A2 | 109.5 |
N4—C5—H5C | 109.5 | N4A—C5A—H5A3 | 109.5 |
H5A—C5—H5C | 109.5 | H5A1—C5A—H5A3 | 109.5 |
H5B—C5—H5C | 109.5 | H5A2—C5A—H5A3 | 109.5 |
C16—C11—C12 | 120.1 (8) | C12A—C11A—C16A | 122.0 (9) |
C16—C11—S1 | 120.4 (6) | C12A—C11A—S1A | 119.6 (6) |
C12—C11—S1 | 119.0 (6) | C16A—C11A—S1A | 118.2 (9) |
N1—C12—C13 | 122.5 (6) | N1A—C12A—C11A | 120.1 (7) |
N1—C12—C11 | 120.1 (7) | N1A—C12A—C13A | 122.8 (8) |
C13—C12—C11 | 117.4 (7) | C11A—C12A—C13A | 117.1 (8) |
C14—C13—C12 | 120.0 (7) | C14A—C13A—C12A | 119.9 (10) |
C14—C13—H13 | 120.0 | C14A—C13A—H13A | 120.0 |
C12—C13—H13 | 120.0 | C12A—C13A—H13A | 120.0 |
C15—C14—C13 | 123.1 (9) | C13A—C14A—C15A | 123.9 (10) |
C15—C14—Cl1 | 118.9 (7) | C13A—C14A—Cl1A | 116.8 (11) |
C13—C14—Cl1 | 118.0 (6) | C15A—C14A—Cl1A | 119.3 (9) |
C14—C15—C16 | 117.2 (8) | C14A—C15A—C16A | 118.1 (9) |
C14—C15—H15 | 121.4 | C14A—C15A—H15A | 121.0 |
C16—C15—H15 | 121.4 | C16A—C15A—H15A | 121.0 |
C11—C16—C15 | 122.1 (8) | C15A—C16A—C11A | 118.9 (11) |
C11—C16—H16 | 119.0 | C15A—C16A—H16A | 120.6 |
C15—C16—H16 | 119.0 | C11A—C16A—H16A | 120.6 |
C22—C21—C26 | 120.2 (9) | C22A—C21A—C26A | 120.0 (6) |
C22—C21—S1 | 120.5 (7) | C22A—C21A—S1A | 120.7 (5) |
C26—C21—S1 | 119.0 (6) | C26A—C21A—S1A | 119.3 (5) |
C23—C22—C21 | 118.2 (8) | C23A—C22A—C21A | 117.6 (5) |
C23—C22—N1 | 122.3 (6) | C23A—C22A—N1A | 123.2 (6) |
C21—C22—N1 | 119.4 (8) | C21A—C22A—N1A | 119.2 (6) |
C22—C23—C24 | 122.6 (7) | C24A—C23A—C22A | 121.2 (6) |
C22—C23—H23 | 118.7 | C24A—C23A—H23A | 119.4 |
C24—C23—H23 | 118.7 | C22A—C23A—H23A | 119.4 |
C25—C24—C23 | 117.0 (10) | C25A—C24A—C23A | 120.4 (6) |
C25—C24—H24 | 121.5 | C25A—C24A—H24A | 119.8 |
C23—C24—H24 | 121.5 | C23A—C24A—H24A | 119.8 |
C26—C25—C24 | 120.6 (9) | C26A—C25A—C24A | 119.9 (6) |
C26—C25—H25 | 119.7 | C26A—C25A—H25A | 120.0 |
C24—C25—H25 | 119.7 | C24A—C25A—H25A | 120.0 |
C25—C26—C21 | 121.3 (8) | C25A—C26A—C21A | 120.7 (6) |
C25—C26—H26 | 119.4 | C25A—C26A—H26A | 119.6 |
C21—C26—H26 | 119.4 | C21A—C26A—H26A | 119.6 |
O31—C31—C36 | 126.3 (8) | O31A—C31A—C32A | 124.1 (5) |
O31—C31—C32 | 120.4 (8) | O31A—C31A—C36A | 125.4 (5) |
C36—C31—C32 | 113.3 (6) | C32A—C31A—C36A | 110.6 (5) |
C33—C32—C31 | 123.4 (7) | C33A—C32A—C31A | 125.5 (5) |
C33—C32—N32 | 115.6 (7) | C33A—C32A—N32A | 116.7 (5) |
C31—C32—N32 | 121.1 (7) | C31A—C32A—N32A | 117.7 (5) |
C34—C33—C32 | 118.0 (6) | C32A—C33A—C34A | 118.1 (5) |
C34—C33—H33 | 121.0 | C32A—C33A—H33A | 120.9 |
C32—C33—H33 | 121.0 | C34A—C33A—H33A | 120.9 |
C33—C34—C35 | 121.0 (6) | C35A—C34A—C33A | 120.8 (5) |
C33—C34—N34 | 120.0 (6) | C35A—C34A—N34A | 119.6 (5) |
C35—C34—N34 | 118.9 (6) | C33A—C34A—N34A | 119.5 (5) |
C36—C35—C34 | 119.9 (7) | C36A—C35A—C34A | 119.8 (5) |
C36—C35—H35 | 120.1 | C36A—C35A—H35A | 120.1 |
C34—C35—H35 | 120.1 | C34A—C35A—H35A | 120.1 |
C35—C36—C31 | 124.3 (7) | C35A—C36A—C31A | 125.1 (5) |
C35—C36—N36 | 115.6 (7) | C35A—C36A—N36A | 115.7 (5) |
C31—C36—N36 | 120.1 (7) | C31A—C36A—N36A | 119.2 (5) |
O322—N32—O321 | 124.1 (8) | O32A—N32A—O32B | 123.5 (5) |
O322—N32—C32 | 119.7 (7) | O32A—N32A—C32A | 119.5 (5) |
O321—N32—C32 | 116.2 (9) | O32B—N32A—C32A | 117.0 (5) |
O342—N34—O341 | 123.1 (6) | O34B—N34A—O34A | 122.4 (5) |
O342—N34—C34 | 119.3 (6) | O34B—N34A—C34A | 118.7 (5) |
O341—N34—C34 | 117.6 (6) | O34A—N34A—C34A | 118.9 (5) |
O362—N36—O361 | 125.5 (8) | O36B—N36A—O36A | 123.3 (6) |
O362—N36—C36 | 117.1 (8) | O36B—N36A—C36A | 118.0 (6) |
O361—N36—C36 | 117.4 (6) | O36A—N36A—C36A | 118.6 (6) |
C12—N1—C1—C2 | −82.8 (8) | C12A—N1A—C1A—C2A | 124.5 (6) |
C22—N1—C1—C2 | 81.1 (7) | C22A—N1A—C1A—C2A | −77.6 (7) |
N1—C1—C2—C3 | −173.3 (6) | N1A—C1A—C2A—C3A | −60.7 (7) |
C1—C2—C3—N4 | −170.6 (5) | C1A—C2A—C3A—N4A | −147.8 (5) |
C2—C3—N4—C5 | −60.5 (7) | C2A—C3A—N4A—C4A | −61.1 (7) |
C2—C3—N4—C4 | 176.3 (7) | C2A—C3A—N4A—C5A | 175.1 (5) |
C21—S1—C11—C16 | 150.5 (6) | C21A—S1A—C11A—C12A | −36.5 (6) |
C21—S1—C11—C12 | −37.2 (6) | C21A—S1A—C11A—C16A | 148.0 (6) |
C22—N1—C12—C13 | −148.5 (6) | C22A—N1A—C12A—C11A | 40.8 (8) |
C1—N1—C12—C13 | 14.8 (9) | C1A—N1A—C12A—C11A | −161.4 (6) |
C22—N1—C12—C11 | 32.3 (9) | C22A—N1A—C12A—C13A | −139.6 (6) |
C1—N1—C12—C11 | −164.4 (6) | C1A—N1A—C12A—C13A | 18.2 (9) |
C16—C11—C12—N1 | −178.6 (7) | C16A—C11A—C12A—N1A | 178.8 (6) |
S1—C11—C12—N1 | 9.1 (9) | S1A—C11A—C12A—N1A | 3.5 (8) |
C16—C11—C12—C13 | 2.2 (10) | C16A—C11A—C12A—C13A | −0.9 (10) |
S1—C11—C12—C13 | −170.1 (5) | S1A—C11A—C12A—C13A | −176.1 (5) |
N1—C12—C13—C14 | 179.3 (7) | N1A—C12A—C13A—C14A | −176.9 (6) |
C11—C12—C13—C14 | −1.5 (10) | C11A—C12A—C13A—C14A | 2.7 (9) |
C12—C13—C14—C15 | 0.1 (12) | C12A—C13A—C14A—C15A | −2.9 (12) |
C12—C13—C14—Cl1 | −178.3 (6) | C12A—C13A—C14A—Cl1A | 178.5 (5) |
C13—C14—C15—C16 | 0.7 (13) | C13A—C14A—C15A—C16A | 1.2 (13) |
Cl1—C14—C15—C16 | 179.0 (6) | Cl1A—C14A—C15A—C16A | 179.7 (6) |
C12—C11—C16—C15 | −1.5 (12) | C14A—C15A—C16A—C11A | 0.7 (12) |
S1—C11—C16—C15 | 170.7 (6) | C12A—C11A—C16A—C15A | −0.8 (11) |
C14—C15—C16—C11 | 0.1 (13) | S1A—C11A—C16A—C15A | 174.5 (6) |
C11—S1—C21—C22 | 34.6 (6) | C11A—S1A—C21A—C22A | 36.4 (5) |
C11—S1—C21—C26 | −151.6 (6) | C11A—S1A—C21A—C26A | −145.1 (5) |
C26—C21—C22—C23 | 0.8 (10) | C26A—C21A—C22A—C23A | −3.3 (8) |
S1—C21—C22—C23 | 174.6 (5) | S1A—C21A—C22A—C23A | 175.3 (4) |
C26—C21—C22—N1 | −177.7 (6) | C26A—C21A—C22A—N1A | 177.4 (5) |
S1—C21—C22—N1 | −3.9 (9) | S1A—C21A—C22A—N1A | −4.0 (7) |
C12—N1—C22—C23 | 146.1 (6) | C12A—N1A—C22A—C23A | 139.7 (6) |
C1—N1—C22—C23 | −17.4 (9) | C1A—N1A—C22A—C23A | −18.4 (8) |
C12—N1—C22—C21 | −35.4 (9) | C12A—N1A—C22A—C21A | −41.1 (8) |
C1—N1—C22—C21 | 161.0 (6) | C1A—N1A—C22A—C21A | 160.8 (5) |
C21—C22—C23—C24 | −0.7 (10) | C21A—C22A—C23A—C24A | 2.3 (9) |
N1—C22—C23—C24 | 177.7 (6) | N1A—C22A—C23A—C24A | −178.5 (5) |
C22—C23—C24—C25 | 0.0 (10) | C22A—C23A—C24A—C25A | 0.1 (9) |
C23—C24—C25—C26 | 0.8 (11) | C23A—C24A—C25A—C26A | −1.6 (9) |
C24—C25—C26—C21 | −0.8 (12) | C24A—C25A—C26A—C21A | 0.5 (10) |
C22—C21—C26—C25 | −0.1 (11) | C22A—C21A—C26A—C25A | 2.0 (9) |
S1—C21—C26—C25 | −173.9 (6) | S1A—C21A—C26A—C25A | −176.6 (5) |
O31—C31—C32—C33 | 176.7 (6) | O31A—C31A—C32A—C33A | −177.0 (6) |
C36—C31—C32—C33 | −4.0 (9) | C36A—C31A—C32A—C33A | 2.0 (8) |
O31—C31—C32—N32 | −2.3 (10) | O31A—C31A—C32A—N32A | −1.2 (9) |
C36—C31—C32—N32 | 177.0 (6) | C36A—C31A—C32A—N32A | 177.8 (5) |
C31—C32—C33—C34 | 4.0 (9) | C31A—C32A—C33A—C34A | −4.6 (9) |
N32—C32—C33—C34 | −177.0 (5) | N32A—C32A—C33A—C34A | 179.6 (5) |
C32—C33—C34—C35 | −0.7 (9) | C32A—C33A—C34A—C35A | 4.0 (9) |
C32—C33—C34—N34 | 177.8 (5) | C32A—C33A—C34A—N34A | −178.9 (6) |
C33—C34—C35—C36 | −2.2 (9) | C33A—C34A—C35A—C36A | −1.1 (9) |
N34—C34—C35—C36 | 179.3 (6) | N34A—C34A—C35A—C36A | −178.2 (6) |
C34—C35—C36—C31 | 2.0 (10) | C34A—C35A—C36A—C31A | −1.6 (9) |
C34—C35—C36—N36 | 179.2 (6) | C34A—C35A—C36A—N36A | 177.3 (6) |
O31—C31—C36—C35 | −179.8 (6) | O31A—C31A—C36A—C35A | −179.8 (6) |
C32—C31—C36—C35 | 1.0 (9) | C32A—C31A—C36A—C35A | 1.2 (8) |
O31—C31—C36—N36 | 3.1 (11) | O31A—C31A—C36A—N36A | 1.4 (9) |
C32—C31—C36—N36 | −176.2 (6) | C32A—C31A—C36A—N36A | −177.7 (5) |
C33—C32—N32—O322 | −35.5 (9) | C33A—C32A—N32A—O32A | −142.4 (6) |
C31—C32—N32—O322 | 143.6 (7) | C31A—C32A—N32A—O32A | 41.4 (8) |
C33—C32—N32—O321 | 146.2 (7) | C33A—C32A—N32A—O32B | 36.4 (8) |
C31—C32—N32—O321 | −34.7 (9) | C31A—C32A—N32A—O32B | −139.8 (5) |
C33—C34—N34—O342 | 179.7 (6) | C35A—C34A—N34A—O34B | 1.7 (9) |
C35—C34—N34—O342 | −1.7 (9) | C33A—C34A—N34A—O34B | −175.4 (6) |
C33—C34—N34—O341 | 0.4 (9) | C35A—C34A—N34A—O34A | −178.6 (6) |
C35—C34—N34—O341 | 178.9 (6) | C33A—C34A—N34A—O34A | 4.3 (9) |
C35—C36—N36—O362 | 145.0 (7) | C35A—C36A—N36A—O36B | −152.2 (6) |
C31—C36—N36—O362 | −37.6 (9) | C31A—C36A—N36A—O36B | 26.8 (8) |
C35—C36—N36—O361 | −37.7 (9) | C35A—C36A—N36A—O36A | 24.4 (8) |
C31—C36—N36—O361 | 139.7 (7) | C31A—C36A—N36A—O36A | −156.7 (5) |
D—H···A | D—H | H···A | D···A | D—H···A |
N4—H4···O31 | 0.93 | 1.73 | 2.605 (9) | 156 |
N4A—H4A···O31A | 0.93 | 1.91 | 2.723 (7) | 145 |
N4A—H4A···O32A | 0.93 | 2.28 | 2.940 (7) | 127 |
C1A—H1A1···O36B | 0.99 | 2.45 | 3.261 (9) | 139 |
C2—H2B···O31 | 0.99 | 2.56 | 3.229 (10) | 125 |
C3—H3A···Cl1Ai | 0.99 | 2.70 | 3.457 (6) | 133 |
C3—H3B···O342ii | 0.99 | 2.56 | 3.477 (8) | 154 |
C4—H4D···O36Biii | 0.98 | 2.45 | 3.426 (13) | 172 |
C5—H5C···O341ii | 0.98 | 2.57 | 3.354 (10) | 137 |
C3A—H3A2···O34Bii | 0.99 | 2.41 | 3.312 (10) | 152 |
C5A—H5A1···O34Biv | 0.98 | 2.48 | 3.453 (11) | 172 |
C5A—H5A2···O32A | 0.98 | 2.51 | 3.047 (10) | 114 |
C15A—H15A···O342v | 0.95 | 2.53 | 3.315 (11) | 140 |
Symmetry codes: (i) x−1, y, z−1; (ii) x−1, y, z; (iii) −x+1, −y+1, −z+1; (iv) −x+2, −y, −z+2; (v) x, y, z+1. |
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