Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805029156/ob6583sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805029156/ob6583Isup2.hkl |
CCDC reference: 289866
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SIR2002 (Burla et al., 2003); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: CrystalStructure.
[Zn(C15H21O3)2(H2O)3]·3C4H9NO | F(000) = 948.0 |
Mr = 879.45 | Dx = 1.225 Mg m−3 |
Monoclinic, P21/m | Cu Kα radiation, λ = 1.54187 Å |
Hall symbol: -P 2yb | Cell parameters from 16824 reflections |
a = 9.7191 (14) Å | θ = 3.8–68.3° |
b = 6.9405 (8) Å | µ = 1.20 mm−1 |
c = 35.456 (4) Å | T = 93 K |
β = 94.635 (11)° | Platelet, colorless |
V = 2383.9 (5) Å3 | 0.40 × 0.20 × 0.05 mm |
Z = 2 |
Rigaku R-AXIS RAPID diffractometer | 2687 reflections with F2 > 2σ(F2) |
Detector resolution: 10.00 pixels mm-1 | Rint = 0.063 |
48 frames, Δ = 15° scans | θmax = 68.2° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −10→10 |
Tmin = 0.680, Tmax = 0.942 | k = −8→8 |
21526 measured reflections | l = −42→42 |
4524 independent reflections |
Refinement on F2 | H-atom parameters not refined |
R[F2 > 2σ(F2)] = 0.095 | w = 1/[σ2(Fo2) + (0.1785P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.273 | (Δ/σ)max < 0.001 |
S = 1.01 | Δρmax = 1.71 e Å−3 |
4524 reflections | Δρmin = −0.60 e Å−3 |
336 parameters |
Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY |
Refinement. Refinement using reflections with F2 > σ(F2). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt). |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0.20863 (11) | 0.2500 | 0.24803 (2) | 0.0472 (4) | |
O1 | 0.2897 (5) | 0.2500 | 0.19395 (12) | 0.0490 (13) | |
O2 | 0.0995 (6) | 0.2500 | 0.15395 (13) | 0.0717 (18) | |
O3A | 0.1237 (10) | 0.2500 | 0.0857 (2) | 0.068 (2)* | 0.67 |
O3B | 0.517 (2) | 0.2500 | 0.1698 (5) | 0.068 (2)* | 0.33 |
O4 | 0.1277 (5) | 0.2500 | 0.29889 (12) | 0.0467 (12) | |
O5 | 0.3314 (6) | 0.2500 | 0.33236 (14) | 0.0611 (15) | |
O6A | 0.3484 (5) | 0.2500 | 0.40202 (13) | 0.0452 (13)* | 0.90 |
O6B | −0.076 (5) | 0.2500 | 0.3332 (12) | 0.0452 (13)* | 0.10 |
O7 | 0.3033 (4) | −0.0028 (6) | 0.25384 (9) | 0.0728 (13) | |
O8 | 0.0118 (5) | 0.2500 | 0.22218 (14) | 0.0738 (18) | |
O9 | 0.2425 (8) | −0.2500 | 0.19406 (16) | 0.081 (2) | |
O10 | 0.2804 (7) | −0.2500 | 0.31087 (13) | 0.0646 (16) | |
O11 | −0.1874 (13) | 0.489 (2) | 0.2464 (3) | 0.101 (3) | 0.50 |
N1A | 0.2754 (12) | −0.2500 | 0.1326 (2) | 0.058 (2)* | 0.72 |
N1B | 0.362 (3) | −0.2500 | 0.1448 (7) | 0.058 (2)* | 0.28 |
N2A | 0.1294 (10) | −0.2500 | 0.3549 (2) | 0.0391 (18)* | 0.69 |
N2B | 0.202 (2) | −0.2500 | 0.3705 (5) | 0.0391 (18)* | 0.31 |
N3 | −0.2783 (11) | 0.7500 | 0.2581 (2) | 0.110 (4) | |
C1 | 0.2280 (9) | 0.2500 | 0.1610 (2) | 0.0496 (19) | |
C2 | 0.3192 (7) | 0.2500 | 0.12836 (18) | 0.0424 (17) | |
C3 | 0.2601 (7) | 0.2500 | 0.0912 (2) | 0.0487 (19) | |
C4 | 0.3381 (8) | 0.2500 | 0.06043 (18) | 0.0467 (19) | |
C5 | 0.4810 (7) | 0.2500 | 0.06837 (18) | 0.0415 (17) | |
C6 | 0.5483 (7) | 0.2500 | 0.10450 (18) | 0.0411 (17) | |
C7 | 0.4613 (7) | 0.2500 | 0.13441 (17) | 0.0402 (17) | |
C8 | 0.2682 (8) | 0.2500 | 0.0198 (2) | 0.069 (2) | |
C9 | 0.1832 (7) | 0.0611 (15) | 0.01377 (16) | 0.125 (3) | |
C10 | 0.3746 (8) | 0.2500 | −0.01014 (19) | 0.053 (2) | |
C11 | 0.7043 (7) | 0.2500 | 0.11104 (18) | 0.0425 (17) | |
C12 | 0.7541 (8) | 0.0725 (13) | 0.1322 (3) | 0.144 (4) | |
C13 | 0.7735 (11) | 0.2500 | 0.0741 (3) | 0.153 (7) | |
C14 | 0.2032 (8) | 0.2500 | 0.3302 (2) | 0.0422 (17) | |
C15 | 0.1328 (7) | 0.2500 | 0.36597 (17) | 0.0364 (16) | |
C16 | 0.2082 (6) | 0.2500 | 0.40131 (19) | 0.0337 (15) | |
C17 | 0.1413 (7) | 0.2500 | 0.43482 (18) | 0.0344 (15) | |
C18 | −0.0021 (7) | 0.2500 | 0.43102 (17) | 0.0329 (15) | |
C19 | −0.0819 (7) | 0.2500 | 0.39637 (17) | 0.0349 (15) | |
C20 | −0.0097 (7) | 0.2500 | 0.36426 (17) | 0.0334 (15) | |
C21 | 0.2237 (7) | 0.2500 | 0.47372 (19) | 0.0416 (17) | |
C22 | 0.3144 (5) | 0.0670 (8) | 0.47778 (13) | 0.0575 (15) | |
C23 | 0.1293 (7) | 0.2500 | 0.50646 (18) | 0.0415 (16) | |
C24 | −0.2402 (7) | 0.2500 | 0.39386 (18) | 0.0372 (15) | |
C25A | −0.2939 (11) | 0.0673 (16) | 0.3734 (2) | 0.091 (3)* | 0.70 |
C25B | −0.306 (4) | 0.2500 | 0.3525 (9) | 0.0913* | 0.30 |
C26A | −0.2969 (17) | 0.2500 | 0.4326 (4) | 0.0913* | 0.70 |
C26B | −0.297 (2) | 0.075 (3) | 0.4139 (7) | 0.091 (3)* | 0.30 |
C27A | 0.3234 (15) | −0.2500 | 0.1690 (3) | 0.0581* | 0.72 |
C27B | 0.226 (3) | −0.2500 | 0.1583 (9) | 0.0581* | 0.28 |
C28 | 0.4805 (10) | −0.2500 | 0.1777 (2) | 0.073 (2) | |
C29 | 0.3748 (10) | −0.2500 | 0.1035 (2) | 0.072 (2) | |
C30 | 0.1232 (10) | −0.2500 | 0.1226 (3) | 0.091 (3) | |
C31A | 0.2577 (13) | −0.2500 | 0.3448 (2) | 0.0391* | 0.69 |
C31B | 0.175 (3) | −0.2500 | 0.3345 (6) | 0.0391* | 0.31 |
C32 | 0.3687 (9) | −0.2500 | 0.3782 (2) | 0.066 (2) | |
C33 | 0.0946 (8) | −0.2500 | 0.3952 (2) | 0.0483 (18) | |
C34 | 0.0159 (10) | −0.2500 | 0.3223 (2) | 0.069 (2) | |
C35 | −0.1885 (17) | 0.674 (2) | 0.2406 (3) | 0.078 (4) | 0.50 |
C36 | −0.0947 (13) | 0.7500 | 0.2159 (3) | 0.112 (4) | |
C37 | −0.287 (2) | 0.515 (3) | 0.2545 (4) | 0.110 (7) | 0.50 |
C38 | −0.3728 (14) | 0.7500 | 0.2827 (3) | 0.165 (8) | |
H3 | 0.1623 | 0.2500 | 0.0870 | 0.058* | 0.33 |
H5 | 0.5366 | 0.2500 | 0.0475 | 0.0498* | |
H7 | 0.5019 | 0.2500 | 0.1597 | 0.048* | 0.67 |
H9A | 0.2425 | −0.0498 | 0.0206 | 0.1874* | |
H9B | 0.1481 | 0.0510 | −0.0129 | 0.1874* | |
H9C | 0.1056 | 0.0631 | 0.0298 | 0.1874* | |
H10A | 0.4542 | 0.1709 | −0.0012 | 0.0802* | 0.50 |
H10B | 0.4051 | 0.3823 | −0.0144 | 0.0802* | 0.50 |
H10C | 0.3321 | 0.1969 | −0.0339 | 0.0802* | 0.50 |
H12A | 0.7379 | 0.0864 | 0.1590 | 0.2153* | |
H12B | 0.8530 | 0.0553 | 0.1298 | 0.2153* | |
H12C | 0.7037 | −0.0402 | 0.1217 | 0.2153* | |
H13A | 0.8678 | 0.2004 | 0.0786 | 0.2288* | 0.50 |
H13B | 0.7763 | 0.3818 | 0.0643 | 0.2288* | 0.50 |
H13C | 0.7210 | 0.1678 | 0.0557 | 0.2288* | 0.50 |
H16 | 0.3062 | 0.2500 | 0.4026 | 0.040* | 0.10 |
H18 | −0.0491 | 0.2500 | 0.4535 | 0.0395* | |
H20 | −0.0600 | 0.2500 | 0.3402 | 0.040* | 0.90 |
H22A | 0.2554 | −0.0476 | 0.4751 | 0.0862* | |
H22B | 0.3794 | 0.0663 | 0.4581 | 0.0862* | |
H22C | 0.3657 | 0.0662 | 0.5027 | 0.0862* | |
H23A | 0.1859 | 0.2450 | 0.5306 | 0.0623* | 0.50 |
H23B | 0.0685 | 0.1373 | 0.5043 | 0.0623* | 0.50 |
H23C | 0.0735 | 0.3677 | 0.5054 | 0.0623* | 0.50 |
H25AA | −0.2642 | −0.0460 | 0.3884 | 0.1369* | 0.70 |
H25AB | −0.3950 | 0.0710 | 0.3702 | 0.1369* | 0.70 |
H25AC | −0.2570 | 0.0599 | 0.3486 | 0.1369* | 0.70 |
H25BA | −0.2516 | 0.1678 | 0.3369 | 0.1369* | 0.15 |
H25BB | −0.4007 | 0.2004 | 0.3519 | 0.1369* | 0.15 |
H25BC | −0.3077 | 0.3818 | 0.3425 | 0.1369* | 0.15 |
H26AA | −0.2661 | 0.3665 | 0.4464 | 0.1369* | 0.35 |
H26AB | −0.3980 | 0.2475 | 0.4295 | 0.1369* | 0.35 |
H26AC | −0.2632 | 0.1360 | 0.4468 | 0.1369* | 0.35 |
H26BA | −0.2554 | 0.0693 | 0.4401 | 0.1369* | 0.30 |
H26BB | −0.3973 | 0.0859 | 0.4140 | 0.1369* | 0.30 |
H26BC | −0.2739 | −0.0432 | 0.4006 | 0.1369* | 0.30 |
H28AA | 0.5130 | −0.1209 | 0.1795 | 0.088* | 0.36 |
H28AB | 0.5227 | −0.3145 | 0.1580 | 0.088* | 0.36 |
H28AC | 0.5033 | −0.3145 | 0.2010 | 0.088* | 0.36 |
H29AA | 0.3962 | −0.1209 | 0.0972 | 0.087* | 0.36 |
H29AB | 0.3357 | −0.3145 | 0.0815 | 0.087* | 0.36 |
H29AC | 0.4567 | −0.3145 | 0.1129 | 0.087* | 0.36 |
H30AA | 0.0909 | −0.3791 | 0.1205 | 0.109* | 0.36 |
H30AB | 0.1034 | −0.1855 | 0.0992 | 0.109* | 0.36 |
H30AC | 0.0784 | −0.1855 | 0.1419 | 0.109* | 0.36 |
H28BA | 0.5044 | −0.1209 | 0.1843 | 0.088* | 0.14 |
H28BB | 0.5590 | −0.3145 | 0.1695 | 0.088* | 0.14 |
H28BC | 0.4498 | −0.3145 | 0.1991 | 0.088* | 0.14 |
H29BA | 0.3776 | −0.3791 | 0.0946 | 0.087* | 0.14 |
H29BB | 0.4574 | −0.1855 | 0.0983 | 0.087* | 0.14 |
H29BC | 0.2978 | −0.1855 | 0.0910 | 0.087* | 0.14 |
H30BA | 0.1022 | −0.3791 | 0.1153 | 0.109* | 0.14 |
H30BB | 0.1635 | −0.1855 | 0.1026 | 0.109* | 0.14 |
H30BC | 0.0409 | −0.1855 | 0.1280 | 0.109* | 0.14 |
H32AA | 0.3916 | −0.3791 | 0.3851 | 0.079* | 0.35 |
H32AB | 0.3344 | −0.1855 | 0.3992 | 0.079* | 0.35 |
H32AC | 0.4488 | −0.1855 | 0.3711 | 0.079* | 0.35 |
H33AA | 0.0872 | −0.3791 | 0.4037 | 0.058* | 0.35 |
H33AB | 0.0092 | −0.1855 | 0.3970 | 0.058* | 0.35 |
H33AC | 0.1652 | −0.1855 | 0.4104 | 0.058* | 0.35 |
H34AA | −0.0075 | −0.1209 | 0.3156 | 0.082* | 0.35 |
H34AB | −0.0633 | −0.3145 | 0.3301 | 0.082* | 0.35 |
H34AC | 0.0482 | −0.3145 | 0.3011 | 0.082* | 0.35 |
H32BA | 0.4013 | −0.3791 | 0.3797 | 0.079* | 0.15 |
H32BB | 0.3941 | −0.1855 | 0.4014 | 0.0790* | 0.15 |
H32BC | 0.4084 | −0.1855 | 0.3581 | 0.079* | 0.15 |
H33BA | 0.0706 | −0.1209 | 0.4007 | 0.058* | 0.15 |
H33BB | 0.1249 | −0.3145 | 0.4180 | 0.058* | 0.15 |
H33BC | 0.0163 | −0.3145 | 0.3834 | 0.058* | 0.15 |
H34BA | −0.0161 | −0.1209 | 0.3199 | 0.082* | 0.15 |
H34BB | −0.0318 | −0.3145 | 0.3410 | 0.082* | 0.15 |
H34BC | −0.0004 | −0.3145 | 0.2988 | 0.082* | 0.15 |
H36A | −0.0105 | 0.7825 | 0.2299 | 0.134* | 0.50 |
H36B | −0.1332 | 0.8621 | 0.2038 | 0.134* | 0.50 |
H36C | −0.0774 | 0.6564 | 0.1973 | 0.134* | 0.50 |
H37A | −0.2283 | 0.4584 | 0.2741 | 0.132* | 0.50 |
H37B | −0.3793 | 0.4747 | 0.2566 | 0.132* | 0.50 |
H37C | −0.2583 | 0.4769 | 0.2306 | 0.132* | 0.50 |
H38A | −0.3284 | 0.7330 | 0.3082 | 0.2469* | 0.50 |
H38B | −0.4379 | 0.6442 | 0.2768 | 0.2469* | 0.50 |
H38C | −0.4227 | 0.8729 | 0.2812 | 0.2469* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0643 (8) | 0.0465 (5) | 0.0327 (5) | 0.0000 | 0.0152 (4) | 0.0000 |
O1 | 0.051 (3) | 0.064 (3) | 0.032 (2) | 0.0000 | 0.010 (2) | 0.0000 |
O2 | 0.041 (4) | 0.130 (5) | 0.045 (3) | 0.0000 | 0.014 (2) | 0.0000 |
O4 | 0.054 (3) | 0.053 (2) | 0.034 (2) | 0.0000 | 0.013 (2) | 0.0000 |
O5 | 0.059 (4) | 0.069 (3) | 0.058 (3) | 0.0000 | 0.025 (2) | 0.0000 |
O7 | 0.106 (3) | 0.065 (2) | 0.050 (2) | 0.020 (2) | 0.026 (2) | 0.0043 (18) |
O8 | 0.045 (3) | 0.124 (5) | 0.054 (3) | 0.0000 | 0.014 (2) | 0.0000 |
O9 | 0.143 (6) | 0.057 (3) | 0.049 (3) | 0.0000 | 0.040 (3) | 0.0000 |
O10 | 0.110 (5) | 0.046 (3) | 0.041 (2) | 0.0000 | 0.026 (2) | 0.0000 |
O11 | 0.086 (10) | 0.133 (11) | 0.082 (7) | 0.015 (8) | −0.001 (6) | −0.013 (7) |
N3 | 0.069 (8) | 0.197 (15) | 0.064 (5) | 0.0000 | 0.004 (5) | 0.0000 |
C1 | 0.047 (6) | 0.056 (4) | 0.046 (4) | 0.0000 | 0.010 (3) | 0.0000 |
C2 | 0.033 (5) | 0.060 (4) | 0.036 (3) | 0.0000 | 0.009 (3) | 0.0000 |
C3 | 0.022 (4) | 0.081 (5) | 0.044 (3) | 0.0000 | 0.003 (3) | 0.0000 |
C4 | 0.041 (5) | 0.069 (5) | 0.031 (3) | 0.0000 | 0.007 (3) | 0.0000 |
C5 | 0.033 (5) | 0.060 (4) | 0.033 (3) | 0.0000 | 0.008 (2) | 0.0000 |
C6 | 0.042 (5) | 0.048 (4) | 0.034 (3) | 0.0000 | 0.006 (3) | 0.0000 |
C7 | 0.045 (5) | 0.045 (3) | 0.030 (3) | 0.0000 | 0.003 (2) | 0.0000 |
C8 | 0.033 (5) | 0.139 (8) | 0.035 (3) | 0.0000 | 0.000 (3) | 0.0000 |
C9 | 0.086 (5) | 0.249 (11) | 0.039 (3) | −0.094 (6) | −0.001 (3) | −0.014 (4) |
C10 | 0.039 (5) | 0.090 (6) | 0.031 (3) | 0.0000 | −0.003 (3) | 0.0000 |
C11 | 0.028 (4) | 0.060 (4) | 0.039 (3) | 0.0000 | −0.001 (2) | 0.0000 |
C12 | 0.052 (5) | 0.096 (6) | 0.277 (13) | 0.000 (4) | −0.020 (6) | 0.061 (7) |
C13 | 0.049 (7) | 0.34 (2) | 0.073 (7) | 0.0000 | 0.020 (5) | 0.0000 |
C14 | 0.032 (5) | 0.035 (3) | 0.063 (4) | 0.0000 | 0.025 (3) | 0.0000 |
C15 | 0.050 (5) | 0.028 (3) | 0.033 (3) | 0.0000 | 0.010 (2) | 0.0000 |
C16 | 0.013 (4) | 0.033 (3) | 0.057 (4) | 0.0000 | 0.010 (2) | 0.0000 |
C17 | 0.034 (4) | 0.031 (3) | 0.040 (3) | 0.0000 | 0.010 (2) | 0.0000 |
C18 | 0.036 (5) | 0.032 (3) | 0.032 (3) | 0.0000 | 0.008 (2) | 0.0000 |
C19 | 0.042 (4) | 0.027 (3) | 0.036 (3) | 0.0000 | 0.004 (2) | 0.0000 |
C20 | 0.037 (4) | 0.028 (3) | 0.036 (3) | 0.0000 | 0.007 (2) | 0.0000 |
C21 | 0.025 (4) | 0.059 (4) | 0.040 (3) | 0.0000 | −0.001 (2) | 0.0000 |
C22 | 0.047 (3) | 0.076 (4) | 0.049 (2) | 0.022 (3) | −0.005 (2) | 0.004 (2) |
C23 | 0.033 (4) | 0.057 (4) | 0.033 (3) | 0.0000 | −0.002 (2) | 0.0000 |
C24 | 0.033 (4) | 0.042 (3) | 0.037 (3) | 0.0000 | 0.003 (2) | 0.0000 |
C28 | 0.068 (7) | 0.091 (7) | 0.059 (5) | 0.0000 | −0.003 (4) | 0.0000 |
C29 | 0.066 (7) | 0.088 (6) | 0.067 (5) | 0.0000 | 0.030 (4) | 0.0000 |
C30 | 0.041 (6) | 0.094 (7) | 0.135 (9) | 0.0000 | −0.008 (5) | 0.0000 |
C32 | 0.044 (5) | 0.062 (5) | 0.088 (6) | 0.0000 | −0.017 (4) | 0.0000 |
C33 | 0.056 (5) | 0.044 (4) | 0.047 (4) | 0.0000 | 0.019 (3) | 0.0000 |
C34 | 0.071 (7) | 0.062 (5) | 0.069 (5) | 0.0000 | −0.022 (4) | 0.0000 |
C35 | 0.070 (11) | 0.097 (14) | 0.064 (8) | −0.013 (7) | −0.010 (6) | 0.009 (6) |
C36 | 0.092 (10) | 0.148 (11) | 0.099 (8) | 0.0000 | 0.022 (7) | 0.0000 |
C37 | 0.108 (18) | 0.15 (2) | 0.063 (9) | 0.032 (15) | −0.017 (10) | −0.024 (10) |
C38 | 0.095 (11) | 0.33 (2) | 0.070 (7) | 0.0000 | 0.009 (7) | 0.0000 |
Zn1—O1 | 2.131 (4) | C26A—H26AB | 0.980 |
Zn1—O4 | 2.025 (4) | C26A—H26AC | 0.980 |
Zn1—O7 | 1.984 (4) | C26A—H26ACi | 0.980 |
Zn1—O7i | 1.984 (4) | C25B—H25BA | 0.980 |
Zn1—O8 | 2.053 (5) | C25B—H25BAi | 0.980 |
O1—C1 | 1.269 (8) | C25B—H25BB | 0.980 |
O2—C1 | 1.254 (10) | C25B—H25BBi | 0.980 |
O3A—C3 | 1.325 (12) | C25B—H25BC | 0.980 |
O3B—C7 | 1.327 (18) | C25B—H25BCi | 0.980 |
O4—C14 | 1.282 (8) | C26B—H26BA | 0.980 |
O5—C14 | 1.243 (10) | C26B—H26BB | 0.980 |
O6A—C16 | 1.361 (8) | C26B—H26BC | 0.980 |
O6B—C20 | 1.23 (4) | C27A—C28 | 1.534 (17) |
O9—C27B | 1.27 (3) | C27B—C30 | 1.55 (3) |
O9—C27A | 1.233 (16) | C28—C27A | 1.534 (17) |
O10—C31A | 1.242 (11) | C28—H28AA | 0.950 |
O10—C31B | 1.38 (2) | C28—H28AAiii | 0.950 |
O11—C35 | 1.30 (2) | C28—H28AB | 0.950 |
N1A—C29 | 1.469 (15) | C28—H28ABiii | 0.950 |
N1A—C30 | 1.492 (15) | C28—H28AC | 0.950 |
N1A—C27A | 1.337 (16) | C28—H28ACiii | 0.950 |
N1B—C27B | 1.44 (4) | C29—H29AA | 0.950 |
N1B—C28 | 1.58 (2) | C29—H29AAiii | 0.950 |
N1B—C29 | 1.48 (2) | C29—H29AB | 0.950 |
N2A—C31A | 1.324 (16) | C29—H29ABiii | 0.950 |
N2A—C33 | 1.492 (11) | C29—H29AC | 0.950 |
N2A—C34 | 1.532 (12) | C29—H29ACiii | 0.950 |
N2B—C31B | 1.28 (2) | C30—H30AA | 0.950 |
N2B—C32 | 1.62 (2) | C30—H30AAiii | 0.950 |
N2B—C33 | 1.41 (2) | C30—H30AB | 0.950 |
N3—C35 | 1.230 (19) | C30—H30ABiii | 0.950 |
N3—C35ii | 1.230 (19) | C30—H30AC | 0.950 |
N3—C37 | 1.63 (2) | C30—H30ACiii | 0.950 |
N3—C37ii | 1.63 (2) | C28—H28BA | 0.950 |
N3—C38 | 1.316 (17) | C28—H28BAiii | 0.950 |
C1—C2 | 1.513 (11) | C28—H28BB | 0.950 |
C2—C3 | 1.392 (9) | C28—H28BBiii | 0.950 |
C3—H3 | 0.950 | C28—H28BC | 0.950 |
C5—C4 | 1.395 (10) | C28—H28BCiii | 0.950 |
C5—C6 | 1.390 (9) | C29—H29BA | 0.950 |
C5—H5 | 0.950 | C29—H29BAiii | 0.950 |
C4—C8 | 1.541 (9) | C29—H29BB | 0.950 |
C4—C3 | 1.379 (10) | C29—H29BBiii | 0.950 |
C6—C11 | 1.516 (10) | C29—H29BC | 0.950 |
C7—C6 | 1.409 (10) | C29—H29BCiii | 0.950 |
C7—C2 | 1.381 (10) | C30—H30BA | 0.950 |
C7—H7 | 0.950 | C30—H30BAiii | 0.950 |
C8—C9 | 1.555 (10) | C30—H30BB | 0.950 |
C8—C9i | 1.555 (10) | C30—H30BBiii | 0.950 |
C8—C10 | 1.541 (11) | C30—H30BC | 0.950 |
C9—H9A | 0.980 | C30—H30BCiii | 0.950 |
C9—H9B | 0.980 | C31A—C32 | 1.536 (14) |
C9—H9C | 0.980 | C31B—C34 | 1.57 (3) |
C10—H10A | 0.980 | C32—H32AA | 0.950 |
C10—H10Ai | 0.980 | C32—H32AAiii | 0.950 |
C10—H10B | 0.980 | C32—H32AB | 0.950 |
C10—H10Bi | 0.980 | C32—H32ABiii | 0.950 |
C10—H10C | 0.980 | C32—H32AC | 0.950 |
C10—H10Ci | 0.980 | C32—H32ACiii | 0.950 |
C11—C12 | 1.503 (10) | C33—H33AA | 0.950 |
C11—C12i | 1.503 (10) | C33—H33AAiii | 0.950 |
C11—C13 | 1.518 (13) | C33—H33AB | 0.950 |
C12—H12A | 0.980 | C33—H33ABiii | 0.950 |
C12—H12B | 0.980 | C33—H33AC | 0.950 |
C12—H12C | 0.980 | C33—H33ACiii | 0.950 |
C13—H13A | 0.980 | C34—H34AA | 0.950 |
C13—H13Ai | 0.980 | C34—H34AAiii | 0.950 |
C13—H13B | 0.980 | C34—H34AB | 0.950 |
C13—H13Bi | 0.980 | C34—H34ABiii | 0.950 |
C13—H13C | 0.980 | C34—H34AC | 0.950 |
C13—H13Ci | 0.980 | C34—H34ACiii | 0.950 |
C14—C15 | 1.487 (10) | C32—H32BA | 0.950 |
C15—C16 | 1.399 (8) | C32—H32BAiii | 0.950 |
C15—C20 | 1.382 (10) | C32—H32BB | 0.950 |
C16—C17 | 1.400 (9) | C32—H32BBiii | 0.950 |
C16—H16 | 0.950 | C32—H32BC | 0.950 |
C17—C18 | 1.389 (9) | C32—H32BCiii | 0.950 |
C17—C21 | 1.538 (9) | C33—H33BA | 0.950 |
C18—C19 | 1.399 (8) | C33—H33BAiii | 0.950 |
C18—H18 | 0.950 | C33—H33BB | 0.950 |
C19—C20 | 1.385 (9) | C33—H33BBiii | 0.950 |
C19—C24 | 1.534 (10) | C33—H33BC | 0.950 |
C20—H20 | 0.950 | C33—H33BCiii | 0.950 |
C21—C22 | 1.546 (7) | C34—H34BA | 0.950 |
C21—C22i | 1.546 (7) | C34—H34BAiii | 0.950 |
C21—C23 | 1.536 (10) | C34—H34BB | 0.950 |
C22—H22A | 0.980 | C34—H34BBiii | 0.950 |
C22—H22B | 0.980 | C34—H34BC | 0.950 |
C22—H22C | 0.980 | C34—H34BCiii | 0.950 |
C23—H23A | 0.980 | C35—C35ii | 1.05 (2) |
C23—H23Ai | 0.980 | C35—C36 | 1.42 (2) |
C23—H23B | 0.980 | C36—H36A | 0.950 |
C23—H23Bi | 0.980 | C36—H36A | 0.950 |
C23—H23C | 0.980 | C36—H36B | 0.950 |
C23—H23Ci | 0.980 | C36—H36B | 0.950 |
C24—C25A | 1.531 (11) | C36—H36C | 0.950 |
C24—C25Ai | 1.531 (11) | C36—H36C | 0.950 |
C24—C26A | 1.521 (17) | C37—H37A | 0.950 |
C24—C25B | 1.55 (3) | C37—H37B | 0.950 |
C24—C26B | 1.53 (2) | C37—H37C | 0.950 |
C24—C26Bi | 1.53 (2) | C38—H38A | 0.980 |
C25A—H25AA | 0.980 | C38—H38Aii | 0.980 |
C25A—H25AB | 0.980 | C38—H38B | 0.980 |
C25A—H25AC | 0.980 | C38—H38Bii | 0.980 |
C26A—H26AA | 0.980 | C38—H38C | 0.980 |
C26A—H26AAi | 0.980 | C38—H38Cii | 0.980 |
O7···O9 | 2.754 (5) | O9···O7iii | 2.754 (5) |
O7···O10 | 2.675 (5) | O10···O7 | 2.675 (5) |
O8···O11 | 2.740 (15) | O10···O7iii | 2.675 (5) |
O8···O11i | 2.740 (15) | O11···O8 | 2.740 (15) |
O9···O7 | 2.754 (5) | ||
O1—Zn1—O4 | 178.8 (2) | C24—C26B—H26BA | 109.5 |
O1—Zn1—O7 | 83.76 (12) | C24—C26B—H26BB | 109.5 |
O1—Zn1—O7i | 83.76 (12) | C24—C26B—H26BC | 109.5 |
O1—Zn1—O8 | 89.8 (2) | H26BA—C26B—H26BB | 109.5 |
O4—Zn1—O7 | 96.77 (12) | H26BA—C26B—H26BC | 109.5 |
O4—Zn1—O7i | 96.77 (12) | H26BB—C26B—H26BC | 109.5 |
O4—Zn1—O8 | 89.0 (2) | O9—C27A—N1A | 120.2 (12) |
O7—Zn1—O7i | 124.30 (19) | O9—C27A—C28 | 122.5 (10) |
O7—Zn1—O8 | 117.00 (12) | N1A—C27A—C28 | 117.3 (11) |
O7i—Zn1—O8 | 117.00 (12) | O9—C27B—N1B | 107 (2) |
Zn1—O1—C1 | 130.3 (5) | O9—C27B—C30 | 147 (3) |
Zn1—O4—C14 | 122.4 (5) | N1B—C27B—C30 | 106 (2) |
C27B—O9—C27A | 46.8 (18) | H28AA—C28—H28AB | 109.5 |
C35—O11—C37 | 82.8 (19) | H28AA—C28—H28AC | 109.5 |
C29—N1A—C30 | 122.0 (8) | H28AAiii—C28—H28ABiii | 109.5 |
C29—N1A—C27A | 118.7 (10) | H28AAiii—C28—H28ACiii | 109.5 |
C30—N1A—C27A | 119.3 (11) | H28AB—C28—H28AC | 109.5 |
C31A—N2A—C33 | 123.3 (8) | H28ABiii—C28—H28ACiii | 109.5 |
C31A—N2A—C34 | 115.6 (8) | N1A—C29—H29AA | 109.5 |
C33—N2A—C34 | 121.1 (8) | N1A—C29—H29AAiii | 109.5 |
C35—N3—C37ii | 114.9 (12) | N1A—C29—H29AB | 109.5 |
C35—N3—C38 | 153.6 (8) | N1A—C29—H29ABiii | 109.5 |
C35ii—N3—C37 | 114.9 (12) | N1A—C29—H29AC | 109.5 |
C35ii—N3—C38 | 153.6 (8) | N1A—C29—H29ACiii | 109.5 |
C37—N3—C38 | 91.0 (8) | H29AA—C29—H29AB | 109.5 |
C37ii—N3—C38 | 91.0 (8) | H29AA—C29—H29AC | 109.5 |
C27B—N1B—C28 | 113 (2) | H29AAiii—C29—H29ABiii | 109.5 |
C27B—N1B—C29 | 119 (2) | H29AAiii—C29—H29ACiii | 109.5 |
C28—N1B—C29 | 128 (2) | H29AB—C29—H29AC | 109.5 |
C31B—N2B—C32 | 106.9 (19) | H29ABiii—C29—H29ACiii | 109.5 |
C31B—N2B—C33 | 121 (2) | N1A—C30—H30AA | 109.5 |
C32—N2B—C33 | 132.2 (13) | N1A—C30—H30AAiii | 109.5 |
O1—C1—O2 | 124.9 (7) | N1A—C30—H30AB | 109.5 |
O1—C1—C2 | 116.2 (7) | N1A—C30—H30ABiii | 109.5 |
O2—C1—C2 | 118.9 (6) | N1A—C30—H30AC | 109.5 |
C1—C2—C7 | 121.4 (5) | N1A—C30—H30ACiii | 109.5 |
C1—C2—C3 | 120.0 (6) | H30AA—C30—H30AB | 109.5 |
C7—C2—C3 | 118.5 (6) | H30AA—C30—H30AC | 109.5 |
O3A—C3—C4 | 119.3 (6) | H30AAiii—C30—H30ABiii | 109.5 |
O3A—C3—C2 | 118.2 (7) | H30AAiii—C30—H30ACiii | 109.5 |
C4—C3—C2 | 122.5 (6) | H30AB—C30—H30AC | 109.5 |
C2—C3—H3 | 118.7 (7) | H30ABiii—C30—H30ACiii | 109.5 |
C4—C3—H3 | 118.7 (6) | N1B—C28—H28BA | 109.5 |
C4—C5—C6 | 124.9 (6) | N1B—C28—H28BAiii | 109.5 |
C4—C5—H5 | 118.00 | N1B—C28—H28BB | 109.5 |
C6—C5—H5 | 118.00 | N1B—C28—H28BBiii | 109.5 |
C5—C4—C8 | 123.0 (6) | N1B—C28—H28BC | 109.5 |
C5—C4—C3 | 116.2 (5) | N1B—C28—H28BCiii | 109.5 |
C8—C4—C3 | 120.7 (6) | H28BA—C28—H28BB | 109.5 |
O3B—C7—C6 | 119.0 (10) | H28BA—C28—H28BC | 109.5 |
O3B—C7—C2 | 118.5 (10) | H28BAiii—C28—H28BBiii | 109.5 |
C6—C7—C2 | 122.5 (5) | H28BAiii—C28—H28BCiii | 109.5 |
C2—C7—H7 | 118.8 (6) | H28BB—C28—H28BC | 109.5 |
C6—C7—H7 | 118.8 (7) | H28BBiii—C28—H28BCiii | 109.5 |
C5—C6—C7 | 115.3 (6) | N1B—C29—H29BA | 109.5 |
C5—C6—C11 | 122.1 (6) | N1B—C29—H29BAiii | 109.5 |
C7—C6—C11 | 122.6 (5) | N1B—C29—H29BB | 109.5 |
C4—C8—C9 | 108.6 (4) | N1B—C29—H29BBiii | 109.5 |
C4—C8—C9i | 108.6 (4) | N1B—C29—H29BC | 109.5 |
C4—C8—C10 | 112.0 (6) | N1B—C29—H29BCiii | 109.5 |
C9—C8—C9i | 114.9 (6) | H29BA—C29—H29BB | 109.5 |
C9—C8—C10 | 106.4 (4) | H29BA—C29—H29BC | 109.5 |
C9i—C8—C10 | 106.4 (4) | H29BAiii—C29—H29BBiii | 109.5 |
C8—C9—H9A | 109.5 | H29BAiii—C29—H29BCiii | 109.5 |
C8—C9—H9B | 109.5 | H29BB—C29—H29BC | 109.5 |
C8—C9—H9C | 109.5 | H29BBiii—C29—H29BCiii | 109.5 |
H9A—C9—H9B | 109.5 | C27B—C30—H30BA | 109.5 |
H9A—C9—H9C | 109.5 | C27B—C30—H30BAiii | 109.5 |
H9B—C9—H9C | 109.5 | C27B—C30—H30BB | 109.5 |
C8—C10—H10A | 109.5 | C27B—C30—H30BBiii | 109.5 |
C8—C10—H10Ai | 109.5 | C27B—C30—H30BC | 109.5 |
C8—C10—H10B | 109.5 | C27B—C30—H30BCiii | 109.5 |
C8—C10—H10Bi | 109.5 | H30BA—C30—H30BB | 109.5 |
C8—C10—H10C | 109.5 | H30BA—C30—H30BC | 109.5 |
C8—C10—H10Ci | 109.5 | H30BAiii—C30—H30BBiii | 109.5 |
H10A—C10—H10B | 109.5 | H30BAiii—C30—H30BCiii | 109.5 |
H10A—C10—H10C | 109.5 | H30BB—C30—H30BC | 109.5 |
H10Ai—C10—H10Bi | 109.5 | H30BBiii—C30—H30BCiii | 109.5 |
H10Ai—C10—H10Ci | 109.5 | O10—C31A—N2A | 120.5 (9) |
H10B—C10—H10C | 109.5 | O10—C31A—C32 | 125.3 (10) |
H10Bi—C10—H10Ci | 109.5 | N2A—C31A—C32 | 114.2 (8) |
C6—C11—C12 | 110.7 (4) | O10—C31B—N2B | 120 (2) |
C6—C11—C12i | 110.7 (4) | O10—C31B—C34 | 126.6 (16) |
C6—C11—C13 | 112.0 (6) | N2B—C31B—C34 | 113 (2) |
C12—C11—C12i | 110.2 (6) | C31A—C32—H32AA | 109.5 |
C12—C11—C13 | 106.5 (5) | C31A—C32—H32AAiii | 109.5 |
C12i—C11—C13 | 106.5 (5) | C31A—C32—H32AB | 109.5 |
C11—C12—H12A | 109.5 | C31A—C32—H32ABiii | 109.5 |
C11—C12—H12B | 109.5 | C31A—C32—H32AC | 109.5 |
C11—C12—H12C | 109.5 | C31A—C32—H32ACiii | 109.5 |
H12A—C12—H12B | 109.5 | H32AA—C32—H32AB | 109.5 |
H12A—C12—H12C | 109.5 | H32AA—C32—H32AC | 109.5 |
H12B—C12—H12C | 109.5 | H32AAiii—C32—H32ABiii | 109.5 |
C11—C13—H13A | 109.5 | H32AAiii—C32—H32ACiii | 109.5 |
C11—C13—H13Ai | 109.5 | H32AB—C32—H32AC | 109.5 |
C11—C13—H13B | 109.5 | H32ABiii—C32—H32ACiii | 109.5 |
C11—C13—H13Bi | 109.5 | N2A—C33—H33AA | 109.5 |
C11—C13—H13C | 109.5 | N2A—C33—H33AAiii | 109.5 |
C11—C13—H13Ci | 109.5 | N2A—C33—H33AB | 109.5 |
H13A—C13—H13B | 109.5 | N2A—C33—H33ABiii | 109.5 |
H13A—C13—H13C | 109.5 | N2A—C33—H33AC | 109.5 |
H13Ai—C13—H13Bi | 109.5 | N2A—C33—H33ACiii | 109.5 |
H13Ai—C13—H13Ci | 109.5 | H33AA—C33—H33AB | 109.5 |
H13B—C13—H13C | 109.5 | H33AA—C33—H33AC | 109.5 |
H13Bi—C13—H13Ci | 109.5 | H33AAiii—C33—H33ABiii | 109.5 |
O4—C14—O5 | 123.6 (7) | H33AAiii—C33—H33ACiii | 109.5 |
O4—C14—C15 | 117.9 (6) | H33AB—C33—H33AC | 109.5 |
O5—C14—C15 | 118.5 (6) | H33ABiii—C33—H33ACiii | 109.5 |
C14—C15—C16 | 121.3 (6) | N2A—C34—H34AA | 109.5 |
C14—C15—C20 | 119.4 (5) | N2A—C34—H34AAiii | 109.5 |
C16—C15—C20 | 119.3 (6) | N2A—C34—H34AB | 109.5 |
O6A—C16—C15 | 117.9 (6) | N2A—C34—H34ABiii | 109.5 |
O6A—C16—C17 | 121.2 (5) | N2A—C34—H34AC | 109.5 |
C15—C16—C17 | 121.0 (6) | N2A—C34—H34ACiii | 109.5 |
C15—C16—H16 | 119.5 | H34AA—C34—H34AB | 109.5 |
C17—C16—H16 | 119.5 | H34AA—C34—H34AC | 109.5 |
C16—C17—C18 | 116.7 (5) | H34AAiii—C34—H34ABiii | 109.5 |
C16—C17—C21 | 121.2 (6) | H34AAiii—C34—H34ACiii | 109.5 |
C18—C17—C21 | 122.2 (5) | H34AB—C34—H34AC | 109.5 |
C17—C18—C19 | 124.5 (6) | H34ABiii—C34—H34ACiii | 109.5 |
C17—C18—H18 | 118.00 | N2B—C32—H32BA | 109.5 |
C19—C18—H18 | 118.00 | N2B—C32—H32BAiii | 109.5 |
C18—C19—C20 | 116.1 (6) | N2B—C32—H32BB | 109.5 (9) |
C18—C19—C24 | 122.3 (5) | N2B—C32—H32BBiii | 109.5 (9) |
C20—C19—C24 | 121.7 (5) | N2B—C32—H32BC | 109.5 |
O6B—C20—C15 | 119 (2) | N2B—C32—H32BCiii | 109.5 |
O6B—C20—C19 | 118 (2) | H32BA—C32—H32BB | 109.5 |
C15—C20—C19 | 122.5 (5) | H32BA—C32—H32BC | 109.5 |
C15—C20—H20 | 118.8 (6) | H32BAiii—C32—H32BBiii | 109.5 |
C19—C20—H20 | 118.8 (6) | H32BAiii—C32—H32BCiii | 109.5 |
C17—C21—C22 | 109.6 (3) | H32BB—C32—H32BC | 109.5 |
C17—C21—C22i | 109.6 (3) | H32BBiii—C32—H32BCiii | 109.5 |
C17—C21—C23 | 112.3 (5) | N2B—C33—H33BA | 109.5 |
C22—C21—C22i | 110.5 (5) | N2B—C33—H33BAiii | 109.5 |
C22—C21—C23 | 107.5 (3) | N2B—C33—H33BB | 109.5 |
C22i—C21—C23 | 107.5 (3) | N2B—C33—H33BBiii | 109.5 |
C21—C22—H22A | 109.5 | N2B—C33—H33BC | 109.5 |
C21—C22—H22B | 109.5 | N2B—C33—H33BCiii | 109.5 |
C21—C22—H22C | 109.5 | H33BA—C33—H33BB | 109.5 |
H22A—C22—H22B | 109.5 | H33BA—C33—H33BC | 109.5 |
H22A—C22—H22C | 109.5 | H33BAiii—C33—H33BBiii | 109.5 |
H22B—C22—H22C | 109.5 | H33BAiii—C33—H33BCiii | 109.5 |
C21—C23—H23A | 109.5 | H33BB—C33—H33BC | 109.5 |
C21—C23—H23Ai | 109.5 | H33BBiii—C33—H33BCiii | 109.5 |
C21—C23—H23B | 109.5 | C31B—C34—H34BA | 109.5 |
C21—C23—H23Bi | 109.5 | C31B—C34—H34BAiii | 109.5 |
C21—C23—H23C | 109.5 | C31B—C34—H34BB | 109.5 |
C21—C23—H23Ci | 109.5 | C31B—C34—H34BBiii | 109.5 |
H23A—C23—H23B | 109.5 | C31B—C34—H34BC | 109.5 |
H23A—C23—H23C | 109.5 | C31B—C34—H34BCiii | 109.5 |
H23Ai—C23—H23Bi | 109.5 | H34BA—C34—H34BB | 109.5 |
H23Ai—C23—H23Ci | 109.5 | H34BA—C34—H34BC | 109.5 |
H23B—C23—H23C | 109.5 | H34BAiii—C34—H34BBiii | 109.5 |
H23Bi—C23—H23Ci | 109.5 | H34BAiii—C34—H34BCiii | 109.5 |
C19—C24—C25A | 109.2 (5) | H34BB—C34—H34BC | 109.5 |
C19—C24—C25Ai | 109.2 (5) | H34BBiii—C34—H34BCiii | 109.5 |
C19—C24—C26A | 112.5 (7) | O11—C35—N3 | 109.9 (13) |
C19—C24—C25B | 113.0 (15) | O11—C35—C36 | 117.9 (13) |
C19—C24—C26B | 111.6 (10) | N3—C35—C36 | 132.2 (15) |
C19—C24—C26Bi | 111.6 (10) | N3—C35—C37 | 70.5 (12) |
C25A—C24—C25Ai | 111.8 (6) | C36—C35—C37 | 153.8 (15) |
C25A—C24—C26A | 107.0 (6) | C35—C36—H36A | 109.5 |
C25Ai—C24—C26A | 107.0 (6) | C35—C36—H36B | 109.5 |
C25B—C24—C26B | 107.6 (12) | C35—C36—H36C | 109.5 |
C25B—C24—C26Bi | 107.6 (12) | C35—C36—H36A | 109.5 |
C26B—C24—C26Bi | 105.0 (14) | C35—C36—H36B | 109.5 |
C24—C25A—H25AA | 109.5 | C35—C36—H36C | 109.5 |
C24—C25A—H25AB | 109.5 | H36A—C36—H36B | 109.5 |
C24—C25A—H25AC | 109.5 | H36A—C36—H36C | 109.5 |
H25AA—C25A—H25AB | 109.5 | H36A—C36—H36B | 109.5 |
H25AA—C25A—H25AC | 109.5 | H36A—C36—H36C | 109.5 |
H25AB—C25A—H25AC | 109.5 | H36B—C36—H36B | 109.9 |
C24—C26A—H26AA | 109.5 | H36B—C36—H36C | 109.5 |
C24—C26A—H26AAi | 109.5 | H36B—C36—H36C | 109.5 |
C24—C26A—H26AB | 109.5 | N3—C37—H37A | 109.5 |
C24—C26A—H26AC | 109.5 | N3—C37—H37B | 109.5 |
C24—C26A—H26ACi | 109.5 | N3—C37—H37C | 109.5 |
H26AA—C26A—H26AB | 109.5 | H37A—C37—H37B | 109.5 |
H26AA—C26A—H26AC | 109.5 | H37A—C37—H37C | 109.5 |
H26AAi—C26A—H26ACi | 109.5 | H37B—C37—H37C | 109.5 |
H26AB—C26A—H26AC | 109.5 | N3—C38—H38A | 109.5 |
C24—C25B—H25BA | 109.5 | N3—C38—H38Aii | 109.5 |
C24—C25B—H25BAi | 109.5 | N3—C38—H38B | 109.5 |
C24—C25B—H25BB | 109.5 | N3—C38—H38Bii | 109.5 |
C24—C25B—H25BBi | 109.5 | N3—C38—H38C | 109.5 |
C24—C25B—H25BC | 109.5 | N3—C38—H38Cii | 109.5 |
C24—C25B—H25BCi | 109.5 | H38A—C38—H38B | 109.5 |
H25BA—C25B—H25BB | 109.5 | H38A—C38—H38C | 109.5 |
H25BA—C25B—H25BC | 109.5 | H38Aii—C38—H38Bii | 109.5 |
H25BAi—C25B—H25BBi | 109.5 | H38Aii—C38—H38Cii | 109.5 |
H25BAi—C25B—H25BCi | 109.5 | H38B—C38—H38C | 109.5 |
H25BB—C25B—H25BC | 109.5 | H38Bii—C38—H38Cii | 109.5 |
H25BBi—C25B—H25BCi | 109.5 |
Symmetry codes: (i) x, −y+1/2, z; (ii) x, −y+3/2, z; (iii) x, −y−1/2, z. |