Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270102001932/tr1009sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270102001932/tr1009Isup2.hkl |
CCDC reference: 184457
Data collection: IPDS Software (Stoe & Cie, 1996); cell refinement: IPDS Software; data reduction: X-RED (Stoe & Cie, 1996); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CAMERON (Watkin et al., 1996); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Zn(C10H6NO2)2(C12H8N2)]·1.5C3H7NO | F(000) = 1448 |
Mr = 699.55 | Dx = 1.482 Mg m−3 Dm = 1.47 Mg m−3 Dm measured by flotation (CHCl3/CH2Cl2) |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 8000 reflections |
a = 17.077 (2) Å | θ = 2.1–26.1° |
b = 12.747 (1) Å | µ = 0.84 mm−1 |
c = 14.422 (1) Å | T = 170 K |
β = 93.22 (1)° | Parallelepiped, colourless |
V = 3134.2 (5) Å3 | 0.40 × 0.25 × 0.20 mm |
Z = 4 |
Stoe IPDS diffractometer | 5303 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.033 |
Graphite monochromator | θmax = 26.1°, θmin = 2.1° |
φ scans | h = −20→21 |
24106 measured reflections | k = −15→15 |
6128 independent reflections | l = −17→17 |
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)] = 0.033 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.082 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0429P)2 + 1.705P] where P = (Fo2 + 2Fc2)/3 |
6128 reflections | (Δ/σ)max = 0.002 |
490 parameters | Δρmax = 0.39 e Å−3 |
12 restraints | Δρmin = −0.36 e Å−3 |
Experimental. The data were collected on a Stoe Imaging Plate Diffraction System (IPDS) equipped with an Oxford Cryosystems cooler device. The crystal-to-detector distance was 70 mm. 133 frames (5 min per frame) were obtained with 0 < φ < 199.5° and with the crystals oscillatated through 1.5° in φ. Crystal decay was monitored by measuring 200 reflections per frame. |
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. L·S·Q. Planes for BP41 Crystal data a = 17.0766(0.0016) alpha= 90.00(0.00) b = 12.7466(0.0010) beta = 93.22(0.01) c = 14.4217(0.0014) gamma= 90.00(0.00) V = 3134.20 (0.49) cubic-Angstrom Weighted least-squares planes through the starred atoms (Nardelli, Musatti, Domiano & Andreetti Ric·Sci.(1965),15(II—A),807). Equation of the plane: m1*X+m2*Y+m3*Z=d Plane 1 basal plane m1 = -0.11863(0.00054) m2 = -0.98980(0.00006) m3 = -0.07895(0.00055) D = -2.87346(0.00667) Atom d s d/s (d/s)**2 N1 * 0.1927 0.0017 116.473 13565.894 N11 * -0.1921 0.0017 - 116.017 13459.836 N21 * -0.2344 0.0017 - 141.560 20039.318 N30 * 0.1994 0.0015 130.329 16985.543 Zn1 - 0.0491 0.0003 - 191.346 36613.418 ============ Sum((d/s)**2) for starred atoms 64050.590 Chi-squared at 95% for 1 degrees of freedom: 3.84 The group of atoms deviates significantly from planarity Plane 2 P1 m1 = -0.99061(0.00002) m2 = 0.12042(0.00054) m3 = -0.06476(0.00061) D = -12.15017(0.00214) Atom d s d/s (d/s)**2 N1 * 0.0061 0.0016 3.910 15.288 C2 * -0.0344 0.0017 - 19.933 397.328 C1 * 0.0590 0.0017 34.229 1171.626 O1 * -0.0310 0.0014 - 22.430 503.089 Zn1 * 0.0003 0.0003 1.363 1.857 O2 0.2329 0.0015 150.537 22661.490 ============ Sum((d/s)**2) for starred atoms 2089.188 Chi-squared at 95% for 2 degrees of freedom: 5.99 The group of atoms deviates significantly from planarity Plane 3 P2 m1 = -0.03446(0.00050) m2 = 0.17328(0.00058) m3 = -0.98427(0.00010) D = -2.35330(0.00570) Atom d s d/s (d/s)**2 N11 * 0.0673 0.0016 42.393 1797.186 C12 * -0.0552 0.0017 - 31.780 1009.963 C11 * -0.0388 0.0019 - 20.654 426.608 O11 * 0.0401 0.0013 30.876 953.347 Zn1 * -0.0006 0.0002 - 3.521 12.395 O12 - 0.0865 0.0019 - 46.406 2153.531 ============ Sum((d/s)**2) for starred atoms 4199.499 Chi-squared at 95% for 2 degrees of freedom: 5.99 The group of atoms deviates significantly from planarity Plane 4 P3 m1 = -0.99728(0.00000) m2 = 0.06749(0.00054) m3 = -0.02967(0.00048) D = -12.11823(0.00303) Atom d s d/s (d/s)**2 N1 * -0.0041 0.0016 - 2.646 7.000 C2 * 0.0355 0.0017 20.597 424.226 C3 * 0.0101 0.0017 5.870 34.458 C4 * -0.0339 0.0021 - 16.441 270.307 C5 * -0.0312 0.0022 - 14.006 196.181 C6 * 0.0172 0.0022 7.712 59.477 C7 * 0.0200 0.0022 8.984 80.720 C8 * 0.0130 0.0019 6.850 46.922 C9 * -0.0092 0.0022 - 4.137 17.115 C10 * -0.0367 0.0021 - 17.838 318.184 Zn1 - 0.1057 0.0003 - 421.622 177764.734 ============ Sum((d/s)**2) for starred atoms 1454.591 Chi-squared at 95% for 7 degrees of freedom: 14.10 The group of atoms deviates significantly from planarity Plane 5 P4 m1 = 0.04959(0.00051) m2 = 0.27842(0.00060) m3 = -0.95918(0.00016) D = -0.87042(0.00785) Atom d s d/s (d/s)**2 N11 * -0.0271 0.0016 - 17.049 290.658 C12 * 0.0286 0.0017 16.380 268.305 C13 * 0.0291 0.0019 15.434 238.213 C14 * -0.0111 0.0023 - 4.799 23.032 C15 * -0.0437 0.0027 - 15.961 254.747 C16 * -0.0363 0.0029 - 12.593 158.577 C17 * 0.0097 0.0027 3.540 12.532 C18 * 0.0330 0.0022 15.218 231.596 C19 * 0.0225 0.0023 9.778 95.616 C20 * -0.0294 0.0020 - 14.485 209.813 Zn1 - 0.2590 0.0002 - 1507.281 2271895.250 ============ Sum((d/s)**2) for starred atoms 1783.090 Chi-squared at 95% for 7 degrees of freedom: 14.10 The group of atoms deviates significantly from planarity Plane 6 P5 m1 = 0.12096(0.00033) m2 = 0.98437(0.00002) m3 = -0.12800(0.00033) D = 2.71189(0.00336) Atom d s d/s (d/s)**2 N21 * 0.0038 0.0017 2.304 5.308 C22 * 0.0319 0.0023 13.966 195.038 C23 * 0.0275 0.0023 11.991 143.783 C24 * -0.0172 0.0022 - 7.937 62.994 C25 * -0.0120 0.0022 - 5.528 30.554 C26 * 0.0121 0.0022 5.594 31.293 C27 * 0.0172 0.0020 8.433 71.118 C28 * 0.0202 0.0022 9.335 87.150 C29 * 0.0022 0.0020 1.101 1.211 N30 * -0.0226 0.0015 - 14.759 217.841 C31 * -0.0126 0.0018 - 7.080 50.127 C32 * 0.0077 0.0019 4.032 16.257 C33 * -0.0157 0.0020 - 7.710 59.437 C34 * -0.0089 0.0018 - 4.987 24.867 Zn1 - 0.2213 0.0003 - 865.536 749152.625 ============ Sum((d/s)**2) for starred atoms 996.979 Chi-squared at 95% for 11 degrees of freedom: 19.70 The group of atoms deviates significantly from planarity Dihedral angles formed by LSQ-planes Plane - plane angle (s.u.) angle (s.u.) 1 2 89.80 (0.04) 90.20 (0.04) 1 3 84.85 (0.04) 95.15 (0.04) 1 4 86.91 (0.04) 93.09 (0.04) 1 5 78.13 (0.04) 101.87 (0.04) 1 6 11.88 (0.04) 168.12 (0.04) 2 3 83.18 (0.05) 96.82 (0.05) 2 4 3.66 (0.04) 176.34 (0.04) 2 5 87.33 (0.05) 92.67 (0.05) 2 6 89.60 (0.04) 90.40 (0.04) 3 4 85.68 (0.04) 94.32 (0.04) 3 5 7.85 (0.05) 172.15 (0.05) 3 6 73.00 (0.04) 107.00 (0.04) 4 5 89.87 (0.04) 90.13 (0.04) 4 6 87.11 (0.04) 92.89 (0.04) 5 6 66.24 (0.04) 113.76 (0.04) |
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) | |
Zn1 | 0.726360 (12) | 0.102463 (17) | 0.152204 (14) | 0.02141 (8) | |
O1 | 0.71342 (8) | −0.05996 (11) | 0.15910 (9) | 0.0254 (3) | |
N1 | 0.72212 (9) | 0.07189 (13) | 0.29871 (10) | 0.0221 (3) | |
C1 | 0.70372 (10) | −0.10158 (15) | 0.23760 (13) | 0.0227 (4) | |
O2 | 0.68499 (9) | −0.19362 (11) | 0.25019 (10) | 0.0355 (3) | |
C2 | 0.71527 (10) | −0.02798 (15) | 0.32191 (13) | 0.0209 (4) | |
C3 | 0.71721 (10) | −0.06084 (15) | 0.41643 (13) | 0.0226 (4) | |
C4 | 0.71512 (12) | −0.16656 (17) | 0.44631 (14) | 0.0294 (4) | |
H4 | 0.7133 | −0.2202 | 0.4026 | 0.035* | |
C5 | 0.71581 (13) | −0.19070 (18) | 0.53873 (15) | 0.0357 (5) | |
H5 | 0.7145 | −0.2606 | 0.5570 | 0.043* | |
C6 | 0.71849 (13) | −0.11123 (19) | 0.60639 (15) | 0.0373 (5) | |
H6 | 0.7172 | −0.1287 | 0.6689 | 0.045* | |
C7 | 0.72293 (13) | −0.00867 (19) | 0.58067 (14) | 0.0351 (5) | |
H7 | 0.7262 | 0.0435 | 0.6258 | 0.042* | |
C8 | 0.72262 (11) | 0.01901 (16) | 0.48554 (13) | 0.0267 (4) | |
C9 | 0.72861 (13) | 0.12423 (17) | 0.45744 (14) | 0.0307 (4) | |
H9 | 0.7321 | 0.1777 | 0.5014 | 0.037* | |
C10 | 0.72932 (12) | 0.14694 (16) | 0.36552 (13) | 0.0285 (4) | |
H10 | 0.7349 | 0.2165 | 0.3476 | 0.034* | |
O11 | 0.75991 (7) | 0.25589 (10) | 0.17189 (9) | 0.0244 (3) | |
N11 | 0.84999 (9) | 0.09486 (13) | 0.14107 (11) | 0.0232 (3) | |
C11 | 0.83298 (11) | 0.27654 (16) | 0.17765 (13) | 0.0257 (4) | |
O12 | 0.86124 (9) | 0.36379 (12) | 0.19347 (13) | 0.0431 (4) | |
C12 | 0.88741 (11) | 0.18316 (15) | 0.16196 (12) | 0.0229 (4) | |
C13 | 0.97125 (11) | 0.18813 (16) | 0.16832 (13) | 0.0274 (4) | |
C14 | 1.01524 (12) | 0.27761 (19) | 0.19684 (16) | 0.0361 (5) | |
H14 | 0.9896 | 0.3393 | 0.2114 | 0.043* | |
C15 | 1.09539 (13) | 0.2737 (2) | 0.20309 (19) | 0.0462 (6) | |
H15 | 1.1237 | 0.3330 | 0.2220 | 0.055* | |
C16 | 1.13577 (13) | 0.1818 (2) | 0.1815 (2) | 0.0497 (6) | |
H16 | 1.1903 | 0.1805 | 0.1864 | 0.060* | |
C17 | 1.09527 (13) | 0.0946 (2) | 0.15334 (19) | 0.0451 (6) | |
H17 | 1.1223 | 0.0342 | 0.1383 | 0.054* | |
C18 | 1.01235 (12) | 0.09497 (18) | 0.14668 (15) | 0.0322 (5) | |
C19 | 0.96952 (13) | 0.00399 (18) | 0.12151 (16) | 0.0353 (5) | |
H19 | 0.9954 | −0.0570 | 0.1054 | 0.042* | |
C20 | 0.89018 (12) | 0.00630 (17) | 0.12100 (14) | 0.0301 (4) | |
H20 | 0.8623 | −0.0547 | 0.1064 | 0.036* | |
N21 | 0.60127 (9) | 0.13854 (13) | 0.13632 (11) | 0.0236 (3) | |
C22 | 0.55284 (12) | 0.15906 (18) | 0.20294 (14) | 0.0312 (4) | |
H22 | 0.5740 | 0.1668 | 0.2634 | 0.037* | |
C23 | 0.47204 (12) | 0.16952 (18) | 0.18687 (16) | 0.0345 (5) | |
H23 | 0.4402 | 0.1844 | 0.2354 | 0.041* | |
C24 | 0.44048 (11) | 0.15745 (17) | 0.09826 (15) | 0.0316 (4) | |
H24 | 0.3865 | 0.1620 | 0.0863 | 0.038* | |
C25 | 0.46146 (12) | 0.12839 (17) | −0.06995 (15) | 0.0311 (4) | |
H25 | 0.4080 | 0.1337 | −0.0853 | 0.037* | |
C26 | 0.51149 (12) | 0.11164 (17) | −0.13739 (14) | 0.0315 (4) | |
H26 | 0.4920 | 0.1069 | −0.1988 | 0.038* | |
C27 | 0.64850 (13) | 0.08230 (16) | −0.18388 (13) | 0.0303 (4) | |
H27 | 0.6315 | 0.0758 | −0.2460 | 0.036* | |
C28 | 0.72666 (12) | 0.07363 (17) | −0.15829 (14) | 0.0295 (4) | |
H28 | 0.7633 | 0.0618 | −0.2025 | 0.035* | |
C29 | 0.75047 (11) | 0.08291 (16) | −0.06371 (13) | 0.0256 (4) | |
H29 | 0.8036 | 0.0773 | −0.0465 | 0.031* | |
N30 | 0.70059 (9) | 0.09930 (12) | 0.00194 (10) | 0.0215 (3) | |
C31 | 0.62336 (11) | 0.10884 (14) | −0.02369 (12) | 0.0212 (4) | |
C32 | 0.59398 (12) | 0.10095 (15) | −0.11645 (13) | 0.0256 (4) | |
C33 | 0.48970 (11) | 0.13819 (16) | 0.02538 (14) | 0.0261 (4) | |
C34 | 0.57026 (11) | 0.12901 (14) | 0.04827 (13) | 0.0216 (4) | |
O50 | 0.92230 (12) | 0.28564 (19) | 0.43903 (15) | 0.0648 (6) | |
C50A | 0.9353 (2) | 0.1992 (3) | 0.4157 (2) | 0.0477 (8) | 0.73 |
H50A | 0.8921 | 0.1626 | 0.3904 | 0.057* | 0.73 |
N50 | 1.00252 (13) | 0.1457 (2) | 0.41978 (15) | 0.0497 (5) | |
C51A | 1.0152 (4) | 0.0482 (4) | 0.3812 (3) | 0.0750 (14) | 0.73 |
H511 | 0.9659 | 0.0185 | 0.3594 | 0.112* | 0.73 |
H512 | 1.0399 | 0.0030 | 0.4273 | 0.112* | 0.73 |
H513 | 1.0485 | 0.0556 | 0.3302 | 0.112* | 0.73 |
C52A | 1.0737 (2) | 0.2076 (4) | 0.4535 (3) | 0.0592 (10) | 0.73 |
H521 | 1.0575 | 0.2685 | 0.4865 | 0.089* | 0.73 |
H522 | 1.1024 | 0.2290 | 0.4013 | 0.089* | 0.73 |
H523 | 1.1066 | 0.1647 | 0.4941 | 0.089* | 0.73 |
C50B | 0.9847 (6) | 0.2334 (9) | 0.4409 (7) | 0.057 (3) | 0.27 |
H50B | 1.0276 | 0.2719 | 0.4645 | 0.068* | 0.27 |
C51B | 0.9353 (6) | 0.0646 (9) | 0.3891 (8) | 0.056 (3) | 0.27 |
H514 | 0.8860 | 0.1008 | 0.3818 | 0.084* | 0.27 |
H515 | 0.9321 | 0.0114 | 0.4358 | 0.084* | 0.27 |
H516 | 0.9471 | 0.0327 | 0.3313 | 0.084* | 0.27 |
C52B | 1.0759 (6) | 0.0826 (10) | 0.4285 (8) | 0.060 (3) | 0.27 |
H524 | 1.0656 | 0.0171 | 0.4582 | 0.091* | 0.27 |
H525 | 1.1152 | 0.1206 | 0.4650 | 0.091* | 0.27 |
H526 | 1.0943 | 0.0696 | 0.3678 | 0.091* | 0.27 |
N40 | 0.5000 | 0.0000 | 0.5000 | 0.0426 (7) | |
O40 | 0.5031 (4) | −0.0095 (5) | 0.3471 (3) | 0.0893 (17) | 0.50 |
C40 | 0.5000 (4) | 0.0612 (5) | 0.4135 (4) | 0.0610 (15) | 0.50 |
H40 | 0.4983 | 0.1338 | 0.4071 | 0.073* | 0.50 |
C41 | 0.4888 (4) | −0.1052 (4) | 0.4980 (5) | 0.0650 (17) | 0.50 |
H411 | 0.5386 | −0.1401 | 0.5033 | 0.097* | 0.50 |
H412 | 0.4616 | −0.1245 | 0.4404 | 0.097* | 0.50 |
H413 | 0.4581 | −0.1255 | 0.5488 | 0.097* | 0.50 |
C42 | 0.5023 (4) | −0.0587 (5) | 0.4180 (4) | 0.0571 (14) | 0.50 |
H421 | 0.5392 | −0.0277 | 0.3784 | 0.086* | 0.50 |
H422 | 0.4511 | −0.0592 | 0.3867 | 0.086* | 0.50 |
H423 | 0.5179 | −0.1293 | 0.4329 | 0.086* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.02219 (12) | 0.02467 (13) | 0.01718 (11) | 0.00007 (8) | −0.00051 (7) | 0.00068 (8) |
O1 | 0.0310 (7) | 0.0256 (7) | 0.0193 (6) | −0.0030 (5) | −0.0002 (5) | −0.0030 (5) |
N1 | 0.0274 (8) | 0.0209 (8) | 0.0179 (7) | −0.0009 (6) | −0.0011 (6) | −0.0001 (6) |
C1 | 0.0206 (8) | 0.0231 (9) | 0.0242 (9) | −0.0005 (7) | −0.0004 (7) | −0.0024 (8) |
O2 | 0.0531 (9) | 0.0233 (8) | 0.0301 (8) | −0.0099 (6) | 0.0023 (6) | −0.0044 (6) |
C2 | 0.0187 (8) | 0.0224 (9) | 0.0214 (9) | −0.0020 (7) | −0.0008 (7) | 0.0005 (7) |
C3 | 0.0210 (8) | 0.0251 (10) | 0.0217 (9) | −0.0037 (7) | −0.0006 (7) | 0.0002 (8) |
C4 | 0.0337 (10) | 0.0265 (11) | 0.0277 (10) | −0.0062 (8) | −0.0007 (8) | 0.0027 (8) |
C5 | 0.0389 (11) | 0.0326 (12) | 0.0350 (11) | −0.0093 (9) | −0.0023 (9) | 0.0118 (9) |
C6 | 0.0437 (12) | 0.0452 (14) | 0.0226 (10) | −0.0126 (10) | −0.0025 (9) | 0.0107 (9) |
C7 | 0.0458 (12) | 0.0399 (13) | 0.0193 (9) | −0.0110 (10) | −0.0006 (8) | −0.0003 (9) |
C8 | 0.0299 (10) | 0.0299 (11) | 0.0202 (9) | −0.0050 (8) | −0.0007 (7) | 0.0009 (8) |
C9 | 0.0435 (12) | 0.0267 (11) | 0.0216 (9) | −0.0039 (8) | −0.0007 (8) | −0.0050 (8) |
C10 | 0.0417 (11) | 0.0212 (10) | 0.0223 (9) | −0.0026 (8) | −0.0001 (8) | −0.0012 (8) |
O11 | 0.0242 (6) | 0.0235 (7) | 0.0258 (7) | 0.0018 (5) | 0.0030 (5) | 0.0023 (5) |
N11 | 0.0236 (8) | 0.0250 (8) | 0.0207 (7) | 0.0010 (6) | 0.0001 (6) | 0.0009 (6) |
C11 | 0.0273 (9) | 0.0251 (10) | 0.0250 (9) | 0.0006 (8) | 0.0035 (7) | 0.0023 (8) |
O12 | 0.0324 (8) | 0.0251 (8) | 0.0721 (12) | −0.0024 (6) | 0.0065 (8) | −0.0069 (8) |
C12 | 0.0246 (9) | 0.0255 (10) | 0.0185 (8) | 0.0007 (7) | 0.0005 (7) | 0.0023 (7) |
C13 | 0.0259 (9) | 0.0320 (11) | 0.0243 (9) | 0.0002 (8) | 0.0011 (7) | 0.0049 (8) |
C14 | 0.0293 (10) | 0.0379 (13) | 0.0408 (12) | −0.0044 (9) | 0.0002 (9) | −0.0004 (10) |
C15 | 0.0306 (11) | 0.0507 (15) | 0.0568 (15) | −0.0111 (10) | −0.0013 (10) | 0.0024 (12) |
C16 | 0.0225 (10) | 0.0648 (18) | 0.0614 (16) | −0.0010 (11) | 0.0006 (10) | 0.0096 (14) |
C17 | 0.0292 (11) | 0.0510 (15) | 0.0557 (15) | 0.0100 (10) | 0.0058 (10) | 0.0065 (12) |
C18 | 0.0266 (10) | 0.0376 (12) | 0.0327 (11) | 0.0046 (9) | 0.0041 (8) | 0.0041 (9) |
C19 | 0.0343 (11) | 0.0313 (12) | 0.0405 (12) | 0.0104 (9) | 0.0044 (9) | −0.0019 (9) |
C20 | 0.0327 (11) | 0.0249 (10) | 0.0329 (11) | 0.0042 (8) | 0.0022 (8) | −0.0021 (8) |
N21 | 0.0226 (8) | 0.0270 (8) | 0.0213 (8) | 0.0009 (6) | 0.0009 (6) | 0.0000 (7) |
C22 | 0.0298 (10) | 0.0390 (12) | 0.0251 (10) | 0.0033 (8) | 0.0047 (8) | −0.0018 (9) |
C23 | 0.0308 (10) | 0.0379 (12) | 0.0359 (11) | 0.0061 (9) | 0.0114 (9) | 0.0006 (9) |
C24 | 0.0225 (9) | 0.0297 (11) | 0.0427 (12) | 0.0054 (8) | 0.0024 (8) | 0.0044 (9) |
C25 | 0.0255 (10) | 0.0302 (11) | 0.0363 (11) | 0.0011 (8) | −0.0087 (8) | 0.0022 (9) |
C26 | 0.0337 (11) | 0.0320 (11) | 0.0274 (10) | −0.0005 (8) | −0.0104 (8) | 0.0010 (9) |
C27 | 0.0427 (11) | 0.0299 (11) | 0.0180 (9) | 0.0011 (9) | −0.0023 (8) | 0.0004 (8) |
C28 | 0.0380 (11) | 0.0310 (11) | 0.0199 (9) | 0.0034 (8) | 0.0051 (8) | 0.0007 (8) |
C29 | 0.0262 (9) | 0.0292 (11) | 0.0215 (9) | 0.0026 (7) | 0.0026 (7) | 0.0005 (8) |
N30 | 0.0235 (7) | 0.0234 (8) | 0.0174 (7) | 0.0007 (6) | −0.0004 (6) | 0.0010 (6) |
C31 | 0.0246 (9) | 0.0181 (9) | 0.0205 (9) | −0.0004 (7) | −0.0013 (7) | 0.0011 (7) |
C32 | 0.0328 (10) | 0.0215 (9) | 0.0220 (9) | −0.0006 (8) | −0.0039 (7) | 0.0027 (7) |
C33 | 0.0239 (9) | 0.0213 (9) | 0.0328 (10) | 0.0015 (7) | −0.0015 (8) | 0.0029 (8) |
C34 | 0.0235 (9) | 0.0181 (9) | 0.0230 (9) | −0.0005 (7) | −0.0010 (7) | 0.0019 (7) |
O50 | 0.0593 (13) | 0.0687 (15) | 0.0670 (13) | 0.0165 (11) | 0.0081 (10) | 0.0065 (11) |
C50A | 0.044 (2) | 0.058 (2) | 0.0415 (19) | −0.0055 (18) | 0.0044 (15) | −0.0001 (17) |
N50 | 0.0496 (13) | 0.0626 (16) | 0.0370 (11) | 0.0101 (11) | 0.0028 (9) | −0.0025 (11) |
C51A | 0.124 (4) | 0.052 (3) | 0.051 (2) | 0.017 (3) | 0.020 (3) | −0.003 (2) |
C52A | 0.043 (2) | 0.084 (3) | 0.050 (2) | −0.0006 (19) | −0.0011 (16) | 0.004 (2) |
C50B | 0.057 (7) | 0.072 (8) | 0.041 (5) | −0.006 (6) | −0.004 (5) | 0.001 (5) |
C51B | 0.060 (6) | 0.054 (6) | 0.053 (6) | −0.014 (5) | 0.000 (5) | 0.016 (5) |
C52B | 0.050 (6) | 0.078 (9) | 0.053 (6) | 0.015 (6) | 0.001 (5) | 0.010 (6) |
N40 | 0.0580 (18) | 0.0398 (16) | 0.0299 (14) | −0.0058 (13) | 0.0030 (12) | −0.0022 (12) |
O40 | 0.140 (5) | 0.099 (4) | 0.028 (2) | −0.018 (3) | −0.002 (2) | 0.005 (2) |
C40 | 0.083 (4) | 0.055 (4) | 0.045 (3) | 0.006 (3) | 0.000 (3) | 0.009 (3) |
C41 | 0.081 (4) | 0.033 (3) | 0.082 (5) | 0.003 (3) | 0.015 (3) | −0.005 (3) |
C42 | 0.073 (4) | 0.046 (3) | 0.051 (3) | 0.004 (3) | −0.002 (3) | −0.008 (3) |
Zn1—O11 | 2.0531 (14) | C24—H24 | 0.9300 |
Zn1—O1 | 2.0851 (14) | C25—C26 | 1.347 (3) |
Zn1—N11 | 2.1285 (16) | C25—C33 | 1.437 (3) |
Zn1—N1 | 2.1537 (15) | C25—H25 | 0.9300 |
Zn1—N21 | 2.1845 (15) | C26—C32 | 1.430 (3) |
Zn1—N30 | 2.1873 (15) | C26—H26 | 0.9300 |
O1—C1 | 1.270 (2) | C27—C28 | 1.369 (3) |
N1—C2 | 1.323 (2) | C27—C32 | 1.404 (3) |
N1—C10 | 1.358 (3) | C27—H27 | 0.9300 |
C1—O2 | 1.232 (2) | C28—C29 | 1.406 (3) |
C1—C2 | 1.540 (3) | C28—H28 | 0.9300 |
C2—C3 | 1.425 (3) | C29—N30 | 1.325 (2) |
C3—C4 | 1.416 (3) | C29—H29 | 0.9300 |
C3—C8 | 1.424 (3) | N30—C31 | 1.355 (2) |
C4—C5 | 1.367 (3) | C31—C32 | 1.406 (3) |
C4—H4 | 0.9300 | C31—C34 | 1.439 (3) |
C5—C6 | 1.406 (3) | C33—C34 | 1.402 (3) |
C5—H5 | 0.9300 | O50—C50A | 1.177 (4) |
C6—C7 | 1.362 (3) | O50—C50B | 1.256 (10) |
C6—H6 | 0.9300 | C50A—N50 | 1.333 (4) |
C7—C8 | 1.416 (3) | C50A—H50A | 0.9300 |
C7—H7 | 0.9300 | N50—C50B | 1.202 (10) |
C8—C9 | 1.406 (3) | N50—C51A | 1.383 (5) |
C9—C10 | 1.358 (3) | N50—C52B | 1.489 (9) |
C9—H9 | 0.9300 | N50—C52A | 1.507 (4) |
C10—H10 | 0.9300 | N50—C51B | 1.589 (9) |
O11—C11 | 1.273 (2) | C51A—H511 | 0.9600 |
N11—C12 | 1.321 (3) | C51A—H512 | 0.9600 |
N11—C20 | 1.361 (3) | C51A—H513 | 0.9600 |
C11—O12 | 1.229 (3) | C52A—H521 | 0.9600 |
C11—C12 | 1.535 (3) | C52A—H522 | 0.9600 |
C12—C13 | 1.431 (3) | C52A—H523 | 0.9600 |
C13—C14 | 1.414 (3) | C50B—H50B | 0.9300 |
C13—C18 | 1.423 (3) | C51B—H514 | 0.9600 |
C14—C15 | 1.368 (3) | C51B—H515 | 0.9600 |
C14—H14 | 0.9300 | C51B—H516 | 0.9600 |
C15—C16 | 1.403 (4) | C52B—H524 | 0.9600 |
C15—H15 | 0.9300 | C52B—H525 | 0.9600 |
C16—C17 | 1.359 (4) | C52B—H526 | 0.9600 |
C16—H16 | 0.9300 | N40—C41 | 1.355 (6) |
C17—C18 | 1.414 (3) | N40—C41i | 1.355 (6) |
C17—H17 | 0.9300 | N40—C42i | 1.401 (6) |
C18—C19 | 1.408 (3) | N40—C42 | 1.401 (6) |
C19—C20 | 1.355 (3) | N40—C40 | 1.472 (6) |
C19—H19 | 0.9300 | N40—C40i | 1.472 (6) |
C20—H20 | 0.9300 | O40—C40 | 1.318 (8) |
N21—C22 | 1.328 (2) | C40—H40 | 0.9300 |
N21—C34 | 1.354 (2) | C41—H411 | 0.9600 |
C22—C23 | 1.393 (3) | C41—H412 | 0.9600 |
C22—H22 | 0.9300 | C41—H413 | 0.9600 |
C23—C24 | 1.367 (3) | C42—H421 | 0.9600 |
C23—H23 | 0.9300 | C42—H422 | 0.9600 |
C24—C33 | 1.404 (3) | C42—H423 | 0.9600 |
O11—Zn1—O1 | 165.63 (5) | C33—C24—H24 | 120.1 |
O11—Zn1—N11 | 77.50 (6) | C26—C25—C33 | 120.82 (18) |
O1—Zn1—N11 | 93.82 (6) | C26—C25—H25 | 119.6 |
O11—Zn1—N1 | 93.51 (6) | C33—C25—H25 | 119.6 |
O1—Zn1—N1 | 76.35 (6) | C25—C26—C32 | 121.31 (18) |
N11—Zn1—N1 | 98.85 (6) | C25—C26—H26 | 119.3 |
O11—Zn1—N21 | 94.45 (6) | C32—C26—H26 | 119.3 |
O1—Zn1—N21 | 96.23 (6) | C28—C27—C32 | 120.10 (18) |
N11—Zn1—N21 | 165.91 (6) | C28—C27—H27 | 120.0 |
N1—Zn1—N21 | 93.12 (6) | C32—C27—H27 | 120.0 |
O11—Zn1—N30 | 101.16 (6) | C27—C28—C29 | 118.61 (18) |
O1—Zn1—N30 | 90.74 (5) | C27—C28—H28 | 120.7 |
N11—Zn1—N30 | 94.00 (6) | C29—C28—H28 | 120.7 |
N1—Zn1—N30 | 162.29 (6) | N30—C29—C28 | 122.95 (18) |
N21—Zn1—N30 | 76.04 (6) | N30—C29—H29 | 118.5 |
N1—C2—C1 | 113.32 (15) | C28—C29—H29 | 118.5 |
C1—O1—Zn1 | 118.48 (12) | C29—N30—C31 | 118.29 (16) |
C2—N1—C10 | 120.26 (16) | C29—N30—Zn1 | 127.53 (13) |
C2—N1—Zn1 | 115.50 (12) | C31—N30—Zn1 | 114.03 (12) |
O2—C1—O1 | 125.25 (18) | N30—C31—C32 | 122.90 (17) |
O2—C1—C2 | 119.13 (17) | N30—C31—C34 | 117.54 (16) |
O1—C1—C2 | 115.61 (16) | C32—C31—C34 | 119.56 (17) |
C10—N1—Zn1 | 124.17 (13) | C27—C32—C31 | 117.14 (18) |
N1—C2—C3 | 121.82 (17) | C27—C32—C26 | 123.61 (18) |
C3—C2—C1 | 124.85 (17) | C31—C32—C26 | 119.25 (18) |
C4—C3—C8 | 117.98 (17) | C34—C33—C24 | 117.34 (18) |
C4—C3—C2 | 124.85 (18) | C34—C33—C25 | 119.37 (18) |
C8—C3—C2 | 117.17 (17) | C24—C33—C25 | 123.28 (18) |
C5—C4—C3 | 120.8 (2) | N21—C34—C33 | 122.73 (17) |
C5—C4—H4 | 119.6 | C33—C34—C31 | 119.66 (17) |
C3—C4—H4 | 119.6 | O50—C50A—N50 | 130.0 (4) |
C4—C5—C6 | 120.8 (2) | O50—C50A—H50A | 115.0 |
C4—C5—H5 | 119.6 | N50—C50A—H50A | 115.0 |
C6—C5—H5 | 119.6 | C50B—N50—C51A | 169.9 (6) |
C7—C6—C5 | 120.18 (19) | C50A—N50—C51A | 126.5 (4) |
C7—C6—H6 | 119.9 | C50B—N50—C52B | 134.8 (8) |
C5—C6—H6 | 119.9 | C50A—N50—C52B | 177.0 (5) |
C6—C7—C8 | 120.4 (2) | C51A—N50—C52B | 53.1 (5) |
C6—C7—H7 | 119.8 | C50B—N50—C52A | 69.1 (6) |
C8—C7—H7 | 119.8 | C50A—N50—C52A | 115.0 (3) |
C9—C8—C7 | 121.36 (19) | C51A—N50—C52A | 117.3 (3) |
C9—C8—C3 | 118.87 (17) | C52B—N50—C52A | 66.1 (6) |
C7—C8—C3 | 119.77 (19) | C50B—N50—C51B | 119.1 (7) |
C10—C9—C8 | 119.31 (19) | C50A—N50—C51B | 73.4 (5) |
C10—C9—H9 | 120.3 | C51A—N50—C51B | 55.3 (5) |
C8—C9—H9 | 120.3 | C52B—N50—C51B | 105.3 (7) |
C9—C10—N1 | 122.48 (19) | C52A—N50—C51B | 171.0 (5) |
C9—C10—H10 | 118.8 | N50—C51A—H511 | 109.5 |
N1—C10—H10 | 118.8 | N50—C51A—H512 | 109.5 |
C11—O11—Zn1 | 118.08 (12) | N50—C51A—H513 | 109.5 |
N11—C12—C11 | 113.91 (16) | N50—C52A—H521 | 109.5 |
O11—C11—C12 | 115.43 (17) | N50—C52A—H522 | 109.5 |
C12—N11—C20 | 120.81 (17) | N50—C52A—H523 | 109.5 |
C12—N11—Zn1 | 114.41 (12) | N50—C50B—O50 | 135.6 (10) |
C20—N11—Zn1 | 124.62 (13) | N50—C50B—H50B | 112.2 |
O12—C11—O11 | 124.92 (18) | O50—C50B—H50B | 112.2 |
O12—C11—C12 | 119.64 (17) | N50—C51B—H514 | 109.5 |
N11—C12—C13 | 121.46 (17) | N50—C51B—H515 | 109.5 |
C13—C12—C11 | 124.63 (17) | H514—C51B—H515 | 109.5 |
C14—C13—C18 | 118.45 (19) | N50—C51B—H516 | 109.5 |
C14—C13—C12 | 124.58 (19) | H514—C51B—H516 | 109.5 |
C18—C13—C12 | 116.94 (18) | H515—C51B—H516 | 109.5 |
C15—C14—C13 | 120.2 (2) | N50—C52B—H524 | 109.5 |
C15—C14—H14 | 119.9 | N50—C52B—H525 | 109.5 |
C13—C14—H14 | 119.9 | H524—C52B—H525 | 109.5 |
C14—C15—C16 | 121.2 (2) | N50—C52B—H526 | 109.5 |
C14—C15—H15 | 119.4 | H524—C52B—H526 | 109.5 |
C16—C15—H15 | 119.4 | H525—C52B—H526 | 109.5 |
C17—C16—C15 | 120.1 (2) | C41—N40—C41i | 180.000 (1) |
C17—C16—H16 | 120.0 | C41—N40—C42i | 122.4 (4) |
C15—C16—H16 | 120.0 | C41i—N40—C42i | 57.6 (4) |
C16—C17—C18 | 120.6 (2) | C41—N40—C42 | 57.6 (4) |
C16—C17—H17 | 119.7 | C41i—N40—C42 | 122.4 (4) |
C18—C17—H17 | 119.7 | C42i—N40—C42 | 180.000 (1) |
C19—C18—C17 | 121.2 (2) | C41—N40—C40 | 120.9 (4) |
C19—C18—C13 | 119.24 (19) | C41i—N40—C40 | 59.1 (4) |
C17—C18—C13 | 119.5 (2) | C42i—N40—C40 | 115.7 (4) |
C20—C19—C18 | 119.2 (2) | C42—N40—C40 | 64.3 (4) |
C20—C19—H19 | 120.4 | C41—N40—C40i | 59.1 (4) |
C18—C19—H19 | 120.4 | C41i—N40—C40i | 120.9 (4) |
C19—C20—N11 | 122.2 (2) | C42i—N40—C40i | 64.3 (4) |
C19—C20—H20 | 118.9 | C42—N40—C40i | 115.7 (4) |
N11—C20—H20 | 118.9 | C40—N40—C40i | 180.000 (1) |
C22—N21—C34 | 118.00 (16) | O40—C40—N40 | 104.8 (5) |
N21—C34—C31 | 117.61 (16) | O40—C40—H40 | 127.6 |
C22—N21—Zn1 | 127.62 (13) | N40—C40—H40 | 127.6 |
C34—N21—Zn1 | 114.09 (12) | N40—C41—H411 | 109.5 |
N21—C22—C23 | 123.35 (19) | N40—C41—H412 | 109.5 |
N21—C22—H22 | 118.3 | N40—C41—H413 | 109.5 |
C23—C22—H22 | 118.3 | N40—C42—H421 | 109.5 |
C24—C23—C22 | 118.66 (19) | N40—C42—H422 | 109.5 |
C24—C23—H23 | 120.7 | H421—C42—H422 | 109.5 |
C22—C23—H23 | 120.7 | N40—C42—H423 | 109.5 |
C23—C24—C33 | 119.88 (18) | H421—C42—H423 | 109.5 |
C23—C24—H24 | 120.1 | H422—C42—H423 | 109.5 |
O11—Zn1—O1—C1 | 50.8 (3) | C14—C13—C18—C19 | 177.7 (2) |
N11—Zn1—O1—C1 | 102.92 (13) | C12—C13—C18—C19 | −0.6 (3) |
N1—Zn1—O1—C1 | 4.73 (13) | C14—C13—C18—C17 | −0.6 (3) |
N21—Zn1—O1—C1 | −86.98 (13) | C12—C13—C18—C17 | −178.9 (2) |
N30—Zn1—O1—C1 | −163.02 (13) | C17—C18—C19—C20 | 176.4 (2) |
O11—Zn1—N1—C2 | −168.59 (13) | C13—C18—C19—C20 | −1.9 (3) |
O1—Zn1—N1—C2 | 1.09 (12) | C18—C19—C20—N11 | 2.2 (3) |
N11—Zn1—N1—C2 | −90.71 (13) | C12—N11—C20—C19 | 0.1 (3) |
N21—Zn1—N1—C2 | 96.75 (13) | Zn1—N11—C20—C19 | −174.98 (16) |
N30—Zn1—N1—C2 | 45.3 (3) | O11—Zn1—N21—C22 | −78.71 (18) |
O11—Zn1—N1—C10 | 8.50 (16) | O1—Zn1—N21—C22 | 91.66 (18) |
O1—Zn1—N1—C10 | 178.19 (16) | N11—Zn1—N21—C22 | −133.1 (3) |
N11—Zn1—N1—C10 | 86.38 (16) | N1—Zn1—N21—C22 | 15.06 (18) |
N21—Zn1—N1—C10 | −86.16 (16) | N30—Zn1—N21—C22 | −179.12 (19) |
N30—Zn1—N1—C10 | −137.6 (2) | O11—Zn1—N21—C34 | 107.59 (13) |
Zn1—O1—C1—O2 | 169.73 (15) | O1—Zn1—N21—C34 | −82.04 (13) |
Zn1—O1—C1—C2 | −9.0 (2) | N11—Zn1—N21—C34 | 53.2 (3) |
C10—N1—C2—C3 | −1.7 (3) | N1—Zn1—N21—C34 | −158.64 (13) |
Zn1—N1—C2—C3 | 175.55 (13) | N30—Zn1—N21—C34 | 7.17 (13) |
C10—N1—C2—C1 | 177.23 (16) | C34—N21—C22—C23 | 1.0 (3) |
Zn1—N1—C2—C1 | −5.56 (19) | Zn1—N21—C22—C23 | −172.44 (16) |
O2—C1—C2—N1 | −169.22 (17) | N21—C22—C23—C24 | 0.5 (3) |
O1—C1—C2—N1 | 9.6 (2) | C22—C23—C24—C33 | −2.0 (3) |
O2—C1—C2—C3 | 9.6 (3) | C33—C25—C26—C32 | 1.3 (3) |
O1—C1—C2—C3 | −171.54 (17) | C32—C27—C28—C29 | 0.5 (3) |
N1—C2—C3—C4 | −175.89 (17) | C27—C28—C29—N30 | 0.3 (3) |
C1—C2—C3—C4 | 5.3 (3) | C28—C29—N30—C31 | −0.9 (3) |
N1—C2—C3—C8 | 3.3 (3) | C28—C29—N30—Zn1 | 174.42 (15) |
C1—C2—C3—C8 | −175.46 (16) | O11—Zn1—N30—C29 | 85.98 (17) |
C8—C3—C4—C5 | 2.0 (3) | O1—Zn1—N30—C29 | −85.93 (17) |
C2—C3—C4—C5 | −178.80 (19) | N11—Zn1—N30—C29 | 7.95 (17) |
C3—C4—C5—C6 | 0.1 (3) | N1—Zn1—N30—C29 | −128.6 (2) |
C4—C5—C6—C7 | −2.1 (3) | N21—Zn1—N30—C29 | 177.84 (17) |
C5—C6—C7—C8 | 1.8 (3) | O11—Zn1—N30—C31 | −98.55 (13) |
C6—C7—C8—C9 | −178.8 (2) | O1—Zn1—N30—C31 | 89.54 (13) |
C6—C7—C8—C3 | 0.3 (3) | N11—Zn1—N30—C31 | −176.58 (13) |
C4—C3—C8—C9 | 176.95 (18) | N1—Zn1—N30—C31 | 46.9 (3) |
C2—C3—C8—C9 | −2.3 (3) | N21—Zn1—N30—C31 | −6.69 (12) |
C4—C3—C8—C7 | −2.2 (3) | C29—N30—C31—C32 | 0.7 (3) |
C2—C3—C8—C7 | 178.52 (18) | Zn1—N30—C31—C32 | −175.20 (14) |
C7—C8—C9—C10 | 179.0 (2) | C29—N30—C31—C34 | −178.60 (17) |
C3—C8—C9—C10 | −0.2 (3) | Zn1—N30—C31—C34 | 5.5 (2) |
C8—C9—C10—N1 | 2.0 (3) | C28—C27—C32—C31 | −0.7 (3) |
C2—N1—C10—C9 | −1.1 (3) | C28—C27—C32—C26 | 179.6 (2) |
Zn1—N1—C10—C9 | −178.04 (16) | N30—C31—C32—C27 | 0.0 (3) |
O1—Zn1—O11—C11 | 47.5 (3) | C34—C31—C32—C27 | 179.35 (17) |
N11—Zn1—O11—C11 | −6.26 (13) | N30—C31—C32—C26 | 179.77 (18) |
N1—Zn1—O11—C11 | 92.04 (14) | C34—C31—C32—C26 | −0.9 (3) |
N21—Zn1—O11—C11 | −174.55 (13) | C25—C26—C32—C27 | 179.3 (2) |
N30—Zn1—O11—C11 | −97.92 (14) | C25—C26—C32—C31 | −0.4 (3) |
O11—Zn1—N11—C12 | 7.44 (12) | C23—C24—C33—C34 | 1.9 (3) |
O1—Zn1—N11—C12 | −160.99 (13) | C23—C24—C33—C25 | −177.7 (2) |
N1—Zn1—N11—C12 | −84.22 (13) | C26—C25—C33—C34 | −0.7 (3) |
N21—Zn1—N11—C12 | 63.6 (3) | C26—C25—C33—C24 | 178.9 (2) |
N30—Zn1—N11—C12 | 108.00 (13) | C22—N21—C34—C33 | −1.1 (3) |
O11—Zn1—N11—C20 | −177.20 (16) | Zn1—N21—C34—C33 | 173.29 (14) |
O1—Zn1—N11—C20 | 14.38 (16) | C22—N21—C34—C31 | 178.80 (18) |
N1—Zn1—N11—C20 | 91.15 (16) | Zn1—N21—C34—C31 | −6.8 (2) |
N21—Zn1—N11—C20 | −121.0 (3) | C24—C33—C34—N21 | −0.4 (3) |
N30—Zn1—N11—C20 | −76.63 (16) | C25—C33—C34—N21 | 179.21 (18) |
Zn1—O11—C11—O12 | −176.58 (17) | C24—C33—C34—C31 | 179.74 (18) |
Zn1—O11—C11—C12 | 4.2 (2) | C25—C33—C34—C31 | −0.7 (3) |
C20—N11—C12—C13 | −2.8 (3) | N30—C31—C34—N21 | 0.9 (3) |
Zn1—N11—C12—C13 | 172.77 (14) | C32—C31—C34—N21 | −178.43 (17) |
C20—N11—C12—C11 | 176.96 (17) | N30—C31—C34—C33 | −179.20 (17) |
Zn1—N11—C12—C11 | −7.47 (19) | C32—C31—C34—C33 | 1.4 (3) |
O12—C11—C12—N11 | −176.81 (18) | C50B—O50—C50A—N50 | 0.9 (7) |
O11—C11—C12—N11 | 2.4 (2) | O50—C50A—N50—C50B | −1.0 (8) |
O12—C11—C12—C13 | 2.9 (3) | O50—C50A—N50—C51A | −172.1 (4) |
O11—C11—C12—C13 | −177.81 (17) | O50—C50A—N50—C52A | −4.7 (5) |
N11—C12—C13—C14 | −175.18 (19) | O50—C50A—N50—C51B | 171.8 (6) |
C11—C12—C13—C14 | 5.1 (3) | C50A—N50—C50B—O50 | 1.0 (8) |
N11—C12—C13—C18 | 3.0 (3) | C51A—N50—C50B—O50 | 46 (4) |
C11—C12—C13—C18 | −176.74 (18) | C52B—N50—C50B—O50 | −174.9 (10) |
C18—C13—C14—C15 | 0.1 (3) | C52A—N50—C50B—O50 | 177.4 (14) |
C12—C13—C14—C15 | 178.2 (2) | C51B—N50—C50B—O50 | −6.9 (16) |
C13—C14—C15—C16 | 0.1 (4) | C50A—O50—C50B—N50 | −1.1 (8) |
C14—C15—C16—C17 | 0.3 (4) | C41—N40—C40—O40 | −11.8 (7) |
C15—C16—C17—C18 | −0.8 (4) | C41i—N40—C40—O40 | 168.2 (7) |
C16—C17—C18—C19 | −177.2 (2) | C42i—N40—C40—O40 | 179.4 (5) |
C16—C17—C18—C13 | 1.0 (4) | C42—N40—C40—O40 | −0.6 (5) |
Symmetry code: (i) −x+1, −y, −z+1. |
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