Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805029119/ob6576sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805029119/ob6576Isup2.hkl |
CCDC reference: 289865
Key indicators
- Single-crystal X-ray study
- T = 93 K
- Mean (C-C) = 0.006 Å
- H-atom completeness 96%
- Disorder in solvent or counterion
- R factor = 0.054
- wR factor = 0.149
- Data-to-parameter ratio = 15.0
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT214_ALERT_2_B Atom C46 (Anion/Solvent) ADP max/min Ratio 5.40 prolat PLAT221_ALERT_4_B Large Solvent/Anion C Ueq(max)/Ueq(min) ... 4.83 Ratio PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor .... 5.14 PLAT430_ALERT_2_B Short Inter D...A Contact O4 .. O13 .. 2.70 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O4 .. O13 .. 2.70 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O10 .. O14 .. 2.59 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O10 .. O11 .. 2.61 Ang.
Alert level C 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 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT085_ALERT_2_C SHELXL default weighting scheme is not optimized ? PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 3 PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 2 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.76 Ratio PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.12 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C40 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C41 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C42 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N4 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C43 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N2 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C35 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.63 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 8.00 Perc. PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O8 PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C35 - C36 ... 1.41 Ang. PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C34 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C32 PLAT432_ALERT_2_C Short Inter X...Y Contact O2 .. C39A .. 2.99 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O7 .. C39A .. 2.95 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 18
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C42 H73 N3 O11 Zn1 Atom count from the _atom_site data: C42 H70 N3 O11 Zn1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_sum C42 H73 N3 O11 Zn TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 336.00 336.00 0.00 H 584.00 560.00 24.00 N 24.00 24.00 0.00 O 88.00 88.00 0.00 Zn 8.00 8.00 0.00 REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 68.25 From the CIF: _reflns_number_total 8355 Count of symmetry unique reflns 4400 Completeness (_total/calc) 189.89% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3955 Fraction of Friedel pairs measured 0.899 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 7 ALERT level B = Potentially serious problem 26 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 15 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: TEXSAN (Molecular Structure Corporation, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: CrystalStructure (Rigaku/MSC, 2004).
[Zn(C15H21O3)2(H2O)2]·3C4H9NO | F(000) = 3712.0 |
Mr = 861.43 | Dx = 1.247 Mg m−3 |
Orthorhombic, Cmc21 | Cu Kα radiation, λ = 1.54187 Å |
Hall symbol: C 2c -2 | Cell parameters from 25809 reflections |
a = 32.673 (4) Å | θ = 3.0–68.3° |
b = 11.7393 (16) Å | µ = 1.22 mm−1 |
c = 23.932 (3) Å | T = 93 K |
V = 9179 (2) Å3 | Platelet, colorless |
Z = 8 | 0.40 × 0.30 × 0.10 mm |
Rigaku R-AXIS RAPID diffractometer | 6593 reflections with F2 > 2σ(F2) |
Detector resolution: 10.00 pixels mm-1 | Rint = 0.051 |
48 frames, Δ = 15° scans | θmax = 68.3° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −39→38 |
Tmin = 0.689, Tmax = 0.884 | k = −13→13 |
41349 measured reflections | l = −28→28 |
8355 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.054 | H-atom parameters constrained |
wR(F2) = 0.149 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.96 | (Δ/σ)max = 0.004 |
8355 reflections | Δρmax = 0.90 e Å−3 |
557 parameters | Δρmin = −0.46 e Å−3 |
1 restraint | Absolute structure: (Flack, 1983), 3955 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.19 (3) |
Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY |
Refinement. Refinement using reflections with F2 > 2 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 | 0.0000 | 0.9949 (1) | 0.3106 (1) | 0.032 (1) | |
ZN2 | 0.0000 | 0.4794 (1) | 0.1330 (1) | 0.030 (1) | |
O1 | 0.04622 (9) | 0.9293 (2) | 0.35093 (12) | 0.0354 (7) | |
O2 | 0.08467 (9) | 1.0369 (2) | 0.29625 (12) | 0.0325 (7) | |
O3 | 0.16112 (9) | 1.0200 (2) | 0.29898 (12) | 0.0327 (7) | |
O4 | 0.0000 | 1.1633 (3) | 0.3114 (2) | 0.035 (1) | |
O5 | 0.0000 | 0.9456 (5) | 0.2323 (2) | 0.045 (2) | |
O6 | 0.04584 (9) | 0.5725 (2) | 0.10821 (13) | 0.0339 (7) | |
O7 | 0.08404 (9) | 0.4602 (2) | 0.16055 (12) | 0.0378 (8) | |
O8 | 0.16030 (10) | 0.4789 (2) | 0.15927 (12) | 0.0336 (7) | |
O9 | 0.0000 | 0.4255 (4) | 0.2111 (2) | 0.031 (1) | |
O10 | 0.0000 | 0.3469 (4) | 0.0814 (2) | 0.050 (2) | |
O11 | 0.0000 | 0.8754 (4) | 0.5788 (2) | 0.054 (2) | |
O12 | 0.07014 (13) | 0.8725 (4) | 0.1829 (2) | 0.0868 (15) | |
O13 | 0.05774 (10) | 0.2922 (2) | 0.26096 (12) | 0.0363 (7) | |
O14 | 0.0000 | 0.3962 (5) | −0.0239 (2) | 0.159 (5) | |
N1 | 0.0000 | 1.0402 (7) | 0.5339 (3) | 0.064 (2) | |
N2 | 0.1011 (2) | 0.7350 (5) | 0.2327 (2) | 0.0820 (18) | |
N3A | 0.12158 (17) | 0.2563 (5) | 0.2336 (2) | 0.029630 (15)* | 0.60 |
N3B | 0.1041 (3) | 0.2241 (8) | 0.2063 (4) | 0.03589 (3)* | 0.40 |
N4 | 0.0000 | 0.4710 (10) | −0.1054 (4) | 0.082 (3) | |
C1 | 0.08113 (12) | 0.9631 (4) | 0.33333 (18) | 0.0286 (9) | |
C2 | 0.11818 (13) | 0.9079 (3) | 0.35826 (17) | 0.0259 (9) | |
C3 | 0.15723 (13) | 0.9408 (3) | 0.33929 (17) | 0.0273 (9) | |
C4 | 0.19238 (13) | 0.8887 (3) | 0.36290 (16) | 0.0256 (9) | |
C5 | 0.18613 (13) | 0.8030 (3) | 0.40276 (18) | 0.0297 (9) | |
C6 | 0.14764 (14) | 0.7675 (3) | 0.42154 (17) | 0.0283 (9) | |
C7 | 0.11395 (14) | 0.8221 (3) | 0.39812 (17) | 0.0287 (10) | |
C8 | 0.23590 (14) | 0.9205 (3) | 0.3427 (2) | 0.0325 (10) | |
C9 | 0.24290 (13) | 1.0498 (3) | 0.3442 (2) | 0.0326 (10) | |
C10 | 0.26879 (14) | 0.8652 (4) | 0.3794 (2) | 0.0372 (11) | |
C11 | 0.24162 (13) | 0.8762 (3) | 0.28242 (18) | 0.0342 (10) | |
C12 | 0.14218 (14) | 0.6736 (3) | 0.46439 (19) | 0.0342 (10) | |
C13 | 0.1231 (2) | 0.7201 (5) | 0.5172 (2) | 0.0599 (16) | |
C14 | 0.18199 (17) | 0.6187 (4) | 0.4817 (2) | 0.0510 (14) | |
C15 | 0.1158 (2) | 0.5789 (4) | 0.4392 (2) | 0.071 (2) | |
C16 | 0.08039 (13) | 0.5382 (3) | 0.1254 (2) | 0.0301 (10) | |
C17 | 0.11753 (12) | 0.5950 (3) | 0.10210 (17) | 0.0261 (8) | |
C18 | 0.15705 (12) | 0.5597 (3) | 0.11990 (17) | 0.0262 (9) | |
C19 | 0.19214 (13) | 0.6113 (3) | 0.09743 (16) | 0.0261 (9) | |
C20 | 0.18679 (12) | 0.6970 (3) | 0.05703 (18) | 0.0274 (8) | |
C21 | 0.14765 (13) | 0.7339 (3) | 0.03920 (16) | 0.0266 (9) | |
C22 | 0.11336 (13) | 0.6802 (3) | 0.06157 (18) | 0.0291 (9) | |
C23 | 0.23531 (12) | 0.5765 (3) | 0.11715 (17) | 0.0263 (9) | |
C24 | 0.24107 (13) | 0.6143 (4) | 0.17777 (19) | 0.0362 (10) | |
C25 | 0.26941 (13) | 0.6331 (3) | 0.0812 (2) | 0.0337 (10) | |
C26 | 0.24217 (13) | 0.4476 (3) | 0.1126 (2) | 0.0356 (11) | |
C27 | 0.14222 (14) | 0.8288 (3) | −0.00504 (17) | 0.0328 (10) | |
C28 | 0.11674 (16) | 0.9237 (3) | 0.0185 (2) | 0.0459 (12) | |
C29 | 0.18360 (16) | 0.8808 (4) | −0.0229 (2) | 0.0458 (12) | |
C30 | 0.12179 (17) | 0.7776 (4) | −0.05677 (19) | 0.0435 (12) | |
C31 | 0.0000 | 0.9334 (8) | 0.5364 (4) | 0.058 (2) | |
C32 | 0.0000 | 0.8709 (8) | 0.4774 (3) | 0.070 (3) | |
C33 | 0.0000 | 1.1030 (7) | 0.5871 (4) | 0.067 (3) | |
C34 | 0.0000 | 1.1067 (9) | 0.4812 (5) | 0.111 (5) | |
C35 | 0.10277 (18) | 0.8294 (6) | 0.1973 (2) | 0.0621 (17) | |
C36 | 0.14168 (18) | 0.8656 (5) | 0.1784 (2) | 0.0644 (16) | |
C37 | 0.0599 (3) | 0.6996 (8) | 0.2485 (4) | 0.164 (5) | |
C38 | 0.1390 (2) | 0.6872 (5) | 0.2560 (2) | 0.073 (2) | |
C39A | 0.08180 (18) | 0.2467 (6) | 0.2258 (3) | 0.025720 (15)* | 0.60 |
C39B | 0.0945 (3) | 0.2821 (10) | 0.2534 (5) | 0.03516 (3)* | 0.40 |
C40 | 0.06725 (17) | 0.1809 (4) | 0.1741 (2) | 0.0483 (13) | |
C41 | 0.13389 (18) | 0.3184 (4) | 0.2860 (2) | 0.0529 (14) | |
C42 | 0.14965 (16) | 0.2045 (4) | 0.1909 (2) | 0.0528 (15) | |
C43 | 0.0000 | 0.4787 (8) | −0.0527 (4) | 0.060 (2) | |
C44 | 0.0000 | 0.5921 (8) | −0.0274 (5) | 0.093 (4) | |
C45 | 0.0000 | 0.3663 (14) | −0.1295 (5) | 0.117 (6) | |
C46 | 0.0000 | 0.5627 (19) | −0.1404 (6) | 0.291 (18) | |
H5 | 0.2096 | 0.7666 | 0.4180 | 0.036* | |
H7 | 0.0873 | 0.8003 | 0.4097 | 0.034* | |
H20 | 0.2104 | 0.7315 | 0.0411 | 0.033* | |
H22 | 0.0868 | 0.7016 | 0.0492 | 0.035* | |
H3O | 0.1320 | 1.0345 | 0.2914 | 0.062* | |
H5O | 0.0223 | 0.9032 | 0.2162 | 0.062* | |
H9O | 0.0229 | 0.3878 | 0.2246 | 0.062* | |
H9A | 0.2695 | 1.0669 | 0.3295 | 0.0391* | |
H9B | 0.2224 | 1.0870 | 0.3220 | 0.0391* | |
H9C | 0.2411 | 1.0762 | 0.3821 | 0.0391* | |
H10A | 0.2679 | 0.7840 | 0.3748 | 0.0446* | |
H10B | 0.2953 | 0.8930 | 0.3686 | 0.0446* | |
H10C | 0.2638 | 0.8841 | 0.4179 | 0.0446* | |
H11A | 0.2378 | 0.7952 | 0.2818 | 0.0410* | |
H11B | 0.2219 | 0.9117 | 0.2583 | 0.0410* | |
H11C | 0.2687 | 0.8943 | 0.2697 | 0.0410* | |
H13A | 0.1197 | 0.6594 | 0.5437 | 0.0719* | |
H13B | 0.1407 | 0.7774 | 0.5329 | 0.0719* | |
H13C | 0.0969 | 0.7529 | 0.5087 | 0.0719* | |
H14A | 0.1765 | 0.5561 | 0.5063 | 0.0612* | |
H14B | 0.1961 | 0.5915 | 0.4492 | 0.0612* | |
H14C | 0.1987 | 0.6738 | 0.5006 | 0.0612* | |
H15A | 0.1295 | 0.5473 | 0.4073 | 0.0849* | |
H15B | 0.0899 | 0.6098 | 0.4279 | 0.0849* | |
H15C | 0.1115 | 0.5203 | 0.4666 | 0.0849* | |
H24A | 0.2679 | 0.5933 | 0.1903 | 0.0435* | |
H24B | 0.2380 | 0.6955 | 0.1802 | 0.0435* | |
H24C | 0.2209 | 0.5781 | 0.2009 | 0.0435* | |
H25A | 0.2957 | 0.6046 | 0.0926 | 0.0404* | |
H25B | 0.2650 | 0.6153 | 0.0425 | 0.0404* | |
H25C | 0.2686 | 0.7141 | 0.0863 | 0.0404* | |
H26A | 0.2369 | 0.4233 | 0.0750 | 0.0427* | |
H26B | 0.2700 | 0.4300 | 0.1223 | 0.0427* | |
H26C | 0.2240 | 0.4088 | 0.1377 | 0.0427* | |
H28A | 0.1134 | 0.9820 | −0.0092 | 0.0550* | |
H28B | 0.1302 | 0.9552 | 0.0507 | 0.0550* | |
H28C | 0.0904 | 0.8947 | 0.0292 | 0.0550* | |
H29A | 0.1789 | 0.9407 | −0.0495 | 0.0550* | |
H29B | 0.1973 | 0.9113 | 0.0093 | 0.0550* | |
H29C | 0.2003 | 0.8229 | −0.0396 | 0.0550* | |
H30A | 0.0951 | 0.7501 | −0.0471 | 0.0521* | |
H30B | 0.1381 | 0.7157 | −0.0706 | 0.0521* | |
H30C | 0.1194 | 0.8350 | −0.0852 | 0.0521* | |
H33A | −0.0156 | 1.0615 | 0.6143 | 0.0807* | 0.50 |
H33B | −0.0120 | 1.1768 | 0.5816 | 0.0807* | 0.50 |
H33C | 0.0276 | 1.1117 | 0.6001 | 0.0807* | 0.50 |
H36A | 0.1567 | 0.8978 | 0.2091 | 0.0773* | |
H36B | 0.1383 | 0.9220 | 0.1497 | 0.0773* | |
H36C | 0.1564 | 0.8016 | 0.1636 | 0.0773* | |
H37A | 0.0522 | 0.7366 | 0.2827 | 0.1971* | |
H37B | 0.0410 | 0.7204 | 0.2195 | 0.1971* | |
H37C | 0.0593 | 0.6185 | 0.2537 | 0.1971* | |
H38A | 0.1410 | 0.6081 | 0.2461 | 0.0871* | |
H38B | 0.1387 | 0.6946 | 0.2959 | 0.0871* | |
H38C | 0.1621 | 0.7276 | 0.2411 | 0.0871* | |
H32A | 0.0000 | 0.7899 | 0.4830 | 0.084* | |
H32B | 0.0242 | 0.8914 | 0.4571 | 0.084* | |
H34A | 0.0000 | 1.1866 | 0.4898 | 0.133* | |
H34B | −0.0242 | 1.0892 | 0.4602 | 0.133* | |
H40AA | 0.0640 | 0.1027 | 0.1833 | 0.058* | 0.60 |
H40AB | 0.0869 | 0.1884 | 0.1451 | 0.058* | 0.60 |
H40AC | 0.0418 | 0.2109 | 0.1618 | 0.058* | 0.60 |
H41AA | 0.1364 | 0.3974 | 0.2783 | 0.064* | 0.60 |
H41AB | 0.1594 | 0.2897 | 0.2989 | 0.064* | 0.60 |
H41AC | 0.1136 | 0.3071 | 0.3140 | 0.064* | 0.60 |
H42AA | 0.1556 | 0.1280 | 0.2011 | 0.063* | 0.60 |
H42AB | 0.1744 | 0.2470 | 0.1893 | 0.063* | 0.60 |
H42AC | 0.1368 | 0.2056 | 0.1554 | 0.063* | 0.60 |
H40BA | 0.0602 | 0.1068 | 0.1869 | 0.058* | 0.40 |
H40BB | 0.0737 | 0.1779 | 0.1354 | 0.058* | 0.40 |
H40BC | 0.0448 | 0.2310 | 0.1798 | 0.058* | 0.40 |
H41BA | 0.1422 | 0.3921 | 0.2742 | 0.064* | 0.40 |
H41BB | 0.1552 | 0.2653 | 0.2788 | 0.064* | 0.40 |
H41BC | 0.1282 | 0.3198 | 0.3250 | 0.064* | 0.40 |
H42BA | 0.1591 | 0.2658 | 0.1685 | 0.063* | 0.40 |
H42BB | 0.1522 | 0.1351 | 0.1708 | 0.063* | 0.40 |
H42BC | 0.1655 | 0.2005 | 0.2241 | 0.063* | 0.40 |
H44A | 0.0277 | 0.6150 (7) | −0.0198 (11) | 0.1121* | 0.50 |
H44B | −0.0124 | 0.6454 (18) | −0.0527 (8) | 0.1121* | 0.50 |
H44C | −0.0153 | 0.5903 (10) | 0.0069 (5) | 0.1121* | 0.50 |
H45A | 0.0277 | 0.3413 | −0.1348 | 0.1405* | 0.50 |
H45B | −0.0136 | 0.3701 | −0.1649 | 0.1405* | 0.50 |
H45C | −0.0141 | 0.3134 | −0.1056 | 0.1405* | 0.50 |
H46A | −0.0274 | 0.5839 | −0.1486 | 0.350* | 0.50 |
H46B | 0.0137 | 0.5433 | −0.1741 | 0.350* | 0.50 |
H46C | 0.0137 | 0.6246 | −0.1230 | 0.350* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
ZN1 | 0.0307 (4) | 0.0355 (4) | 0.0312 (4) | 0.0000 | 0.0000 | 0.0114 (3) |
ZN2 | 0.0290 (4) | 0.0332 (4) | 0.0291 (4) | 0.0000 | 0.0000 | 0.0059 (4) |
O1 | 0.0325 (18) | 0.0376 (18) | 0.0360 (17) | 0.0018 (14) | 0.0006 (14) | 0.0057 (14) |
O2 | 0.0329 (17) | 0.0330 (16) | 0.0317 (17) | 0.0024 (13) | −0.0014 (13) | 0.0104 (13) |
O3 | 0.0370 (18) | 0.0295 (16) | 0.0315 (18) | 0.0001 (13) | −0.0019 (13) | 0.0043 (13) |
O4 | 0.034 (2) | 0.034 (2) | 0.037 (2) | 0.0000 | 0.0000 | 0.006 (2) |
O5 | 0.032 (2) | 0.061 (3) | 0.044 (2) | 0.0000 | 0.0000 | −0.008 (2) |
O6 | 0.0264 (16) | 0.0330 (16) | 0.0422 (17) | −0.0014 (12) | 0.0010 (13) | 0.0095 (14) |
O7 | 0.0402 (19) | 0.0316 (18) | 0.0418 (19) | −0.0017 (14) | 0.0078 (15) | 0.0100 (14) |
O8 | 0.0387 (18) | 0.0285 (16) | 0.0335 (16) | −0.0016 (14) | −0.0013 (13) | 0.0078 (13) |
O9 | 0.026 (2) | 0.040 (2) | 0.026 (2) | 0.0000 | 0.0000 | 0.0107 (18) |
O10 | 0.078 (3) | 0.040 (2) | 0.032 (2) | 0.0000 | 0.0000 | −0.004 (2) |
O11 | 0.087 (4) | 0.048 (3) | 0.027 (2) | 0.0000 | 0.0000 | 0.017 (2) |
O12 | 0.073 (3) | 0.117 (4) | 0.070 (3) | 0.034 (2) | −0.012 (2) | −0.029 (2) |
O13 | 0.0355 (16) | 0.0338 (16) | 0.0397 (16) | 0.0042 (13) | 0.0076 (14) | 0.0111 (13) |
O14 | 0.395 (16) | 0.041 (4) | 0.041 (3) | 0.0000 | 0.0000 | 0.009 (3) |
N1 | 0.052 (4) | 0.074 (5) | 0.068 (5) | 0.0000 | 0.0000 | 0.010 (4) |
N2 | 0.105 (4) | 0.080 (4) | 0.061 (3) | −0.012 (3) | 0.033 (3) | −0.036 (3) |
N4 | 0.095 (7) | 0.107 (8) | 0.043 (4) | 0.0000 | 0.0000 | 0.001 (4) |
C1 | 0.032 (2) | 0.026 (2) | 0.027 (2) | 0.0026 (18) | 0.0015 (18) | −0.0042 (18) |
C2 | 0.032 (2) | 0.024 (2) | 0.0225 (19) | −0.0029 (17) | −0.0038 (17) | −0.0024 (16) |
C3 | 0.038 (2) | 0.023 (2) | 0.0203 (19) | −0.0020 (17) | −0.0009 (17) | −0.0008 (16) |
C4 | 0.030 (2) | 0.026 (2) | 0.021 (2) | 0.0005 (17) | −0.0024 (17) | −0.0062 (16) |
C5 | 0.036 (2) | 0.027 (2) | 0.026 (2) | 0.0021 (19) | 0.0004 (19) | −0.0047 (18) |
C6 | 0.037 (2) | 0.025 (2) | 0.024 (2) | 0.0023 (18) | −0.0026 (18) | −0.0026 (17) |
C7 | 0.038 (2) | 0.028 (2) | 0.020 (2) | −0.003 (2) | −0.0049 (18) | 0.0006 (17) |
C8 | 0.038 (2) | 0.022 (2) | 0.037 (2) | 0.0016 (18) | −0.001 (2) | −0.0026 (19) |
C9 | 0.034 (2) | 0.025 (2) | 0.039 (2) | −0.0007 (18) | 0.001 (2) | −0.0026 (18) |
C10 | 0.036 (2) | 0.033 (2) | 0.042 (2) | 0.001 (2) | −0.001 (2) | −0.0063 (19) |
C11 | 0.037 (2) | 0.034 (2) | 0.032 (2) | −0.001 (2) | 0.006 (2) | −0.0017 (19) |
C12 | 0.036 (2) | 0.033 (2) | 0.034 (2) | 0.0017 (19) | −0.006 (2) | 0.0024 (19) |
C13 | 0.089 (4) | 0.049 (3) | 0.042 (2) | 0.010 (3) | 0.017 (3) | 0.014 (2) |
C14 | 0.053 (3) | 0.053 (3) | 0.047 (3) | 0.009 (2) | 0.004 (2) | 0.023 (2) |
C15 | 0.099 (5) | 0.042 (3) | 0.071 (4) | −0.017 (3) | −0.027 (3) | 0.024 (3) |
C16 | 0.038 (2) | 0.024 (2) | 0.028 (2) | 0.0002 (18) | 0.001 (2) | −0.0015 (18) |
C17 | 0.030 (2) | 0.026 (2) | 0.0215 (18) | −0.0027 (17) | 0.0018 (17) | −0.0019 (16) |
C18 | 0.034 (2) | 0.020 (2) | 0.025 (2) | −0.0023 (16) | 0.0000 (17) | −0.0019 (15) |
C19 | 0.034 (2) | 0.022 (2) | 0.023 (2) | 0.0028 (17) | 0.0001 (17) | −0.0037 (15) |
C20 | 0.037 (2) | 0.0218 (19) | 0.0234 (18) | 0.0022 (17) | 0.001 (2) | −0.0037 (18) |
C21 | 0.037 (2) | 0.021 (2) | 0.0213 (18) | −0.0039 (17) | 0.0007 (17) | −0.0004 (16) |
C22 | 0.039 (2) | 0.025 (2) | 0.0236 (19) | −0.0005 (17) | 0.0010 (19) | −0.0031 (18) |
C23 | 0.026 (2) | 0.025 (2) | 0.027 (2) | −0.0015 (16) | 0.0007 (17) | −0.0018 (16) |
C24 | 0.038 (2) | 0.040 (2) | 0.031 (2) | −0.004 (2) | −0.004 (2) | 0.002 (2) |
C25 | 0.032 (2) | 0.030 (2) | 0.039 (2) | −0.003 (2) | −0.001 (2) | 0.0010 (19) |
C26 | 0.033 (2) | 0.027 (2) | 0.047 (2) | 0.0039 (18) | 0.001 (2) | 0.0010 (19) |
C27 | 0.044 (2) | 0.031 (2) | 0.023 (2) | 0.0009 (19) | 0.0015 (19) | 0.0035 (17) |
C28 | 0.059 (3) | 0.037 (2) | 0.042 (2) | 0.012 (2) | 0.010 (2) | 0.012 (2) |
C29 | 0.053 (3) | 0.040 (2) | 0.045 (2) | −0.004 (2) | 0.003 (2) | 0.020 (2) |
C30 | 0.060 (3) | 0.044 (2) | 0.027 (2) | −0.004 (2) | −0.004 (2) | 0.014 (2) |
C31 | 0.035 (4) | 0.063 (5) | 0.077 (6) | 0.0000 | 0.0000 | 0.019 (4) |
C32 | 0.106 (8) | 0.067 (6) | 0.036 (4) | 0.0000 | 0.0000 | 0.017 (4) |
C33 | 0.076 (6) | 0.056 (5) | 0.070 (6) | 0.0000 | 0.0000 | −0.000 (4) |
C34 | 0.147 (11) | 0.078 (8) | 0.107 (9) | 0.0000 | 0.0000 | 0.059 (7) |
C35 | 0.047 (3) | 0.087 (4) | 0.052 (3) | 0.014 (3) | −0.003 (2) | −0.037 (3) |
C36 | 0.078 (4) | 0.067 (4) | 0.049 (3) | 0.002 (3) | 0.005 (3) | −0.020 (3) |
C37 | 0.169 (9) | 0.180 (10) | 0.144 (8) | −0.112 (8) | 0.106 (7) | −0.125 (8) |
C38 | 0.109 (5) | 0.056 (4) | 0.053 (3) | 0.026 (3) | 0.004 (3) | −0.002 (3) |
C40 | 0.065 (3) | 0.043 (3) | 0.037 (2) | −0.008 (2) | −0.021 (2) | −0.006 (2) |
C41 | 0.062 (3) | 0.054 (3) | 0.043 (2) | −0.021 (2) | −0.021 (2) | 0.009 (2) |
C42 | 0.051 (3) | 0.035 (2) | 0.072 (3) | 0.012 (2) | 0.034 (2) | 0.019 (2) |
C43 | 0.083 (6) | 0.059 (5) | 0.038 (4) | 0.0000 | 0.0000 | 0.017 (4) |
C44 | 0.090 (8) | 0.075 (7) | 0.116 (10) | 0.0000 | 0.0000 | 0.034 (7) |
C45 | 0.070 (7) | 0.25 (2) | 0.027 (4) | 0.0000 | 0.0000 | 0.018 (7) |
C46 | 0.65 (5) | 0.166 (18) | 0.054 (8) | 0.0000 | 0.0000 | 0.067 (11) |
Zn1—O1 | 1.950 (3) | C23—C26 | 1.533 (5) |
Zn1—O1i | 1.950 (3) | C24—H24A | 0.960 |
Zn1—O4 | 1.977 (4) | C24—H24B | 0.960 |
Zn1—O5 | 1.961 (5) | C24—H24C | 0.960 |
Zn2—O6 | 1.947 (3) | C25—H25A | 0.960 |
Zn2—O6i | 1.947 (3) | C25—H25B | 0.960 |
Zn2—O9 | 1.973 (5) | C25—H25C | 0.960 |
Zn2—O10 | 1.986 (5) | C26—H26A | 0.960 |
O1—C1 | 1.279 (5) | C26—H26B | 0.960 |
O2—C1 | 1.246 (5) | C26—H26C | 0.960 |
O3—C3 | 1.346 (5) | C27—C28 | 1.501 (6) |
O3—H3O | 0.983 | C27—C29 | 1.544 (7) |
O5—H5O | 0.962 | C27—C30 | 1.529 (6) |
O5—H5Oi | 0.962 | C28—H28A | 0.960 |
O6—C16 | 1.267 (5) | C28—H28B | 0.960 |
O7—C16 | 1.250 (5) | C28—H28C | 0.960 |
O8—C18 | 1.341 (5) | C29—H29A | 0.960 |
O9—H9O | 0.927 | C29—H29B | 0.960 |
O9—H9Oi | 0.927 | C29—H29C | 0.960 |
O11—C31 | 1.222 (11) | C30—H30A | 0.960 |
O12—C35 | 1.229 (7) | C30—H30B | 0.960 |
O13—C39A | 1.269 (7) | C30—H30C | 0.960 |
O13—C39B | 1.219 (12) | C31—C32 | 1.591 (12) |
O14—C43 | 1.188 (11) | C32—H32A | 0.960 |
N1—C31 | 1.255 (12) | C32—H32Ai | 0.960 |
N1—C33 | 1.471 (12) | C32—H32B | 0.960 |
N1—C34 | 1.483 (14) | C32—H32Bi | 0.960 |
N2—C35 | 1.396 (9) | C33—H33A | 0.960 |
N2—C37 | 1.459 (12) | C33—H33Ai | 0.960 |
N2—C38 | 1.469 (9) | C33—H33B | 0.960 |
N3A—C39A | 1.318 (8) | C33—H33Bi | 0.960 |
N3A—C41 | 1.505 (8) | C33—H33C | 0.960 |
N3A—C42 | 1.502 (8) | C33—H33Ci | 0.960 |
N3B—C39B | 1.354 (15) | C34—H34A | 0.960 |
N3B—C40 | 1.517 (11) | C34—H34Ai | 0.960 |
N3B—C42 | 1.550 (11) | C34—H34B | 0.960 |
N4—C43 | 1.265 (14) | C34—H34Bi | 0.960 |
N4—C45 | 1.358 (19) | C35—C36 | 1.415 (8) |
N4—C46 | 1.36 (2) | C36—H36A | 0.960 |
C1—C2 | 1.497 (6) | C36—H36B | 0.960 |
C2—C3 | 1.408 (6) | C36—H36C | 0.960 |
C2—C7 | 1.394 (5) | C37—H37A | 0.960 |
C3—C4 | 1.418 (6) | C37—H37B | 0.960 |
C4—C5 | 1.401 (5) | C37—H37C | 0.960 |
C4—C8 | 1.548 (6) | C38—H38A | 0.960 |
C5—C6 | 1.399 (6) | C38—H38B | 0.960 |
C5—H5 | 0.950 | C38—H38C | 0.960 |
C6—C7 | 1.392 (6) | C39A—C40 | 1.535 (9) |
C6—C12 | 1.517 (6) | C39B—C41 | 1.565 (13) |
C7—H7 | 0.950 | C40—H40AA | 0.950 |
C8—C9 | 1.535 (6) | C40—H40AB | 0.950 |
C8—C10 | 1.533 (6) | C40—H40AC | 0.950 |
C8—C11 | 1.545 (6) | C41—H41AA | 0.950 |
C9—H9A | 0.960 | C41—H41AB | 0.950 |
C9—H9B | 0.960 | C41—H41AC | 0.950 |
C9—H9C | 0.960 | C42—H42AA | 0.950 |
C10—H10A | 0.960 | C42—H42AB | 0.950 |
C10—H10B | 0.960 | C42—H42AC | 0.950 |
C10—H10C | 0.960 | C40—H40BA | 0.950 |
C11—H11A | 0.960 | C40—H40BB | 0.950 |
C11—H11B | 0.960 | C40—H40BC | 0.950 |
C11—H11C | 0.960 | C41—H41BA | 0.950 |
C12—C13 | 1.512 (7) | C41—H41BB | 0.950 |
C12—C14 | 1.509 (7) | C41—H41BC | 0.950 |
C12—C15 | 1.530 (7) | C42—H42BA | 0.950 |
C13—H13A | 0.960 | C42—H42BB | 0.950 |
C13—H13B | 0.960 | C42—H42BC | 0.950 |
C13—H13C | 0.960 | C43—C44 | 1.463 (14) |
C14—H14A | 0.960 | C44—H44A | 0.960 |
C14—H14B | 0.960 | C44—H44Ai | 0.960 |
C14—H14C | 0.960 | C44—H44B | 0.960 |
C15—H15A | 0.960 | C44—H44Bi | 0.960 |
C15—H15B | 0.960 | C44—H44C | 0.960 |
C15—H15C | 0.960 | C44—H44Ci | 0.960 |
C16—C17 | 1.493 (6) | C45—H45A | 0.960 |
C17—C18 | 1.421 (5) | C45—H45Ai | 0.960 |
C17—C22 | 1.400 (5) | C45—H45B | 0.960 |
C18—C19 | 1.404 (6) | C45—H45Bi | 0.960 |
C19—C20 | 1.407 (5) | C45—H45C | 0.960 |
C19—C23 | 1.543 (6) | C45—H45Ci | 0.960 |
C20—C21 | 1.416 (6) | C46—H46A | 0.950 |
C20—H20 | 0.950 | C46—H46A | 0.950 |
C21—C22 | 1.392 (6) | C46—H46B | 0.950 |
C21—C27 | 1.547 (5) | C46—H46B | 0.950 |
C22—H22 | 0.950 | C46—H46C | 0.950 |
C23—C24 | 1.529 (6) | C46—H46C | 0.950 |
C23—C25 | 1.557 (6) | ||
O4···O13ii | 2.703 (4) | O10···O14 | 2.585 (8) |
O4···O13iii | 2.703 (4) | O11···O10v | 2.610 (7) |
O5···O12 | 2.717 (5) | O12···O5 | 2.717 (5) |
O5···O12i | 2.717 (5) | O13···O4vi | 2.703 (4) |
O9···O13 | 2.725 (4) | O13···O9 | 2.725 (4) |
O9···O13i | 2.725 (4) | O14···O10 | 2.585 (8) |
O10···O11iv | 2.610 (7) | ||
O1—ZN1—O1i | 101.47 (13) | C21—C27—C30 | 108.7 (3) |
O1—ZN1—O4 | 112.96 (11) | C28—C27—C29 | 107.2 (3) |
O1—ZN1—O5 | 110.88 (13) | C28—C27—C30 | 110.7 (4) |
O1i—ZN1—O4 | 112.96 (11) | C29—C27—C30 | 108.3 (3) |
O1i—ZN1—O5 | 110.88 (13) | C27—C28—H28A | 109.5 |
O4—ZN1—O5 | 107.7 (2) | C27—C28—H28B | 109.5 |
O6—ZN2—O6i | 100.57 (12) | C27—C28—H28C | 109.5 |
O6—ZN2—O9 | 117.97 (11) | H28A—C28—H28B | 109.5 |
O6—ZN2—O10 | 104.46 (12) | H28A—C28—H28C | 109.5 |
O6i—ZN2—O9 | 117.97 (11) | H28B—C28—H28C | 109.5 |
O6i—ZN2—O10 | 104.46 (12) | C27—C29—H29A | 109.5 |
O9—ZN2—O10 | 109.78 (18) | C27—C29—H29B | 109.5 |
ZN1—O1—C1 | 113.9 (2) | C27—C29—H29C | 109.5 |
C3—O3—H3O | 99.2 | H29A—C29—H29B | 109.5 |
ZN1—O5—H5O | 122.3 | H29A—C29—H29C | 109.5 |
ZN1—O5—H5Oi | 122.3 | H29B—C29—H29C | 109.5 |
H5O—O5—H5Oi | 98.4 | C27—C30—H30A | 109.5 |
ZN2—O6—C16 | 114.1 (2) | C27—C30—H30B | 109.5 |
ZN2—O9—H9O | 118.9 | C27—C30—H30C | 109.5 |
ZN2—O9—H9Oi | 118.9 | H30A—C30—H30B | 109.5 |
H9O—O9—H9Oi | 107.6 | H30A—C30—H30C | 109.5 |
C31—N1—C33 | 117.3 (8) | H30B—C30—H30C | 109.5 |
C31—N1—C34 | 124.5 (8) | O11—C31—N1 | 126.6 (9) |
C33—N1—C34 | 118.2 (7) | O11—C31—C32 | 118.6 (7) |
C35—N2—C37 | 114.8 (6) | N1—C31—C32 | 114.7 (8) |
C35—N2—C38 | 120.0 (5) | C31—C32—H32A | 109.5 |
C37—N2—C38 | 124.8 (6) | C31—C32—H32Ai | 109.5 |
C39A—N3A—C41 | 115.0 (5) | C31—C32—H32B | 109.5 |
C39A—N3A—C42 | 118.1 (5) | C31—C32—H32Bi | 109.5 |
C41—N3A—C42 | 126.9 (4) | H32A—C32—H32B | 109.5 |
C39B—N3B—C40 | 114.0 (8) | H32Ai—C32—H32Bi | 109.5 |
C39B—N3B—C42 | 119.7 (8) | N1—C33—H33A | 109.5 |
C40—N3B—C42 | 126.3 (7) | N1—C33—H33Ai | 109.5 |
C43—N4—C45 | 119.2 (10) | N1—C33—H33B | 109.5 |
C43—N4—C46 | 123.8 (12) | N1—C33—H33Bi | 109.5 |
C45—N4—C46 | 117.0 (10) | N1—C33—H33C | 109.5 |
O1—C1—O2 | 122.2 (3) | N1—C33—H33Ci | 109.5 |
O1—C1—C2 | 117.1 (3) | H33A—C33—H33B | 109.5 |
O2—C1—C2 | 120.7 (3) | H33A—C33—H33C | 109.5 |
C1—C2—C3 | 119.0 (3) | H33Ai—C33—H33Bi | 109.5 |
C1—C2—C7 | 120.3 (4) | H33Ai—C33—H33Ci | 109.5 |
C3—C2—C7 | 120.6 (4) | H33B—C33—H33C | 109.5 |
O3—C3—C2 | 120.4 (3) | H33Bi—C33—H33Ci | 109.5 |
O3—C3—C4 | 120.4 (3) | N1—C34—H34A | 109.5 |
C2—C3—C4 | 119.1 (3) | N1—C34—H34Ai | 109.5 |
C3—C4—C5 | 117.5 (4) | N1—C34—H34B | 109.5 |
C3—C4—C8 | 121.0 (3) | N1—C34—H34Bi | 109.5 |
C5—C4—C8 | 121.3 (3) | H34A—C34—H34B | 109.5 |
C4—C5—C6 | 124.3 (4) | H34Ai—C34—H34Bi | 109.5 |
C4—C5—H5 | 117.9 | O12—C35—N2 | 117.6 (5) |
C6—C5—H5 | 117.9 | O12—C35—C36 | 124.5 (6) |
C5—C6—C7 | 116.4 (3) | N2—C35—C36 | 117.9 (5) |
C5—C6—C12 | 122.6 (4) | C35—C36—H36A | 109.5 |
C7—C6—C12 | 120.9 (4) | C35—C36—H36B | 109.5 |
C2—C7—C6 | 122.0 (4) | C35—C36—H36C | 109.5 |
C2—C7—H7 | 119.0 | H36A—C36—H36B | 109.5 |
C6—C7—H7 | 119.0 | H36A—C36—H36C | 109.5 |
C4—C8—C9 | 111.6 (3) | H36B—C36—H36C | 109.5 |
C4—C8—C10 | 111.3 (3) | N2—C37—H37A | 109.5 |
C4—C8—C11 | 108.8 (3) | N2—C37—H37B | 109.5 |
C9—C8—C10 | 107.5 (3) | N2—C37—H37C | 109.5 |
C9—C8—C11 | 109.7 (3) | H37A—C37—H37B | 109.5 |
C10—C8—C11 | 108.0 (3) | H37A—C37—H37C | 109.5 |
C8—C9—H9A | 109.5 | H37B—C37—H37C | 109.5 |
C8—C9—H9B | 109.5 | N2—C38—H38A | 109.5 |
C8—C9—H9C | 109.5 | N2—C38—H38B | 109.5 |
H9A—C9—H9B | 109.5 | N2—C38—H38C | 109.5 |
H9A—C9—H9C | 109.5 | H38A—C38—H38B | 109.5 |
H9B—C9—H9C | 109.5 | H38A—C38—H38C | 109.5 |
C8—C10—H10A | 109.5 | H38B—C38—H38C | 109.5 |
C8—C10—H10B | 109.5 | O13—C39A—N3A | 118.7 (6) |
C8—C10—H10C | 109.5 | O13—C39A—C40 | 123.7 (5) |
H10A—C10—H10B | 109.5 | N3A—C39A—C40 | 117.6 (6) |
H10A—C10—H10C | 109.5 | O13—C39B—N3B | 113.7 (10) |
H10B—C10—H10C | 109.5 | O13—C39B—C41 | 135.2 (9) |
C8—C11—H11A | 109.5 | N3B—C39B—C41 | 111.1 (9) |
C8—C11—H11B | 109.5 | C39A—C40—H40AA | 109.5 |
C8—C11—H11C | 109.5 | C39A—C40—H40AB | 109.5 |
H11A—C11—H11B | 109.5 | C39A—C40—H40AC | 109.5 |
H11A—C11—H11C | 109.5 | H40AA—C40—H40AB | 109.5 |
H11B—C11—H11C | 109.5 | H40AA—C40—H40AC | 109.5 |
C6—C12—C13 | 110.6 (3) | H40AB—C40—H40AC | 109.5 |
C6—C12—C14 | 113.2 (4) | N3A—C41—H41AA | 109.5 |
C6—C12—C15 | 109.1 (4) | N3A—C41—H41AB | 109.5 |
C13—C12—C14 | 106.2 (4) | N3A—C41—H41AC | 109.5 |
C13—C12—C15 | 111.1 (4) | H41AA—C41—H41AB | 109.5 |
C14—C12—C15 | 106.5 (4) | H41AA—C41—H41AC | 109.5 |
C12—C13—H13A | 109.5 | H41AB—C41—H41AC | 109.5 |
C12—C13—H13B | 109.5 | N3A—C42—H42AA | 109.5 |
C12—C13—H13C | 109.5 | N3A—C42—H42AB | 109.5 |
H13A—C13—H13B | 109.5 | N3A—C42—H42AC | 109.5 |
H13A—C13—H13C | 109.5 | H42AA—C42—H42AB | 109.5 |
H13B—C13—H13C | 109.5 | H42AA—C42—H42AC | 109.5 |
C12—C14—H14A | 109.5 | H42AB—C42—H42AC | 109.5 |
C12—C14—H14B | 109.5 | N3B—C40—H40BA | 109.5 |
C12—C14—H14C | 109.5 | N3B—C40—H40BB | 109.5 |
H14A—C14—H14B | 109.5 | N3B—C40—H40BC | 109.5 |
H14A—C14—H14C | 109.5 | H40BA—C40—H40BB | 109.5 |
H14B—C14—H14C | 109.5 | H40BA—C40—H40BC | 109.5 |
C12—C15—H15A | 109.5 | H40BB—C40—H40BC | 109.5 |
C12—C15—H15B | 109.5 | C39B—C41—H41BA | 109.5 |
C12—C15—H15C | 109.5 | C39B—C41—H41BB | 109.5 |
H15A—C15—H15B | 109.5 | C39B—C41—H41BC | 109.5 |
H15A—C15—H15C | 109.5 | H41BA—C41—H41BB | 109.5 |
H15B—C15—H15C | 109.5 | H41BA—C41—H41BC | 109.5 |
O6—C16—O7 | 122.4 (4) | H41BB—C41—H41BC | 109.5 |
O6—C16—C17 | 117.5 (3) | N3B—C42—H42BA | 109.5 |
O7—C16—C17 | 120.1 (3) | N3B—C42—H42BB | 109.5 |
C16—C17—C18 | 119.8 (3) | N3B—C42—H42BC | 109.5 |
C16—C17—C22 | 119.9 (3) | H42BA—C42—H42BB | 109.5 |
C18—C17—C22 | 120.3 (3) | H42BA—C42—H42BC | 109.5 |
O8—C18—C17 | 119.3 (3) | H42BB—C42—H42BC | 109.5 |
O8—C18—C19 | 120.6 (3) | O14—C43—N4 | 121.3 (10) |
C17—C18—C19 | 120.1 (3) | O14—C43—C44 | 120.1 (9) |
C18—C19—C20 | 118.1 (3) | N4—C43—C44 | 118.5 (9) |
C18—C19—C23 | 121.0 (3) | C43—C44—H44A | 109.5 |
C20—C19—C23 | 120.9 (3) | C43—C44—H44Ai | 109.5 |
C19—C20—C21 | 122.6 (3) | C43—C44—H44B | 109.5 |
C19—C20—H20 | 118.7 | C43—C44—H44Bi | 109.5 |
C21—C20—H20 | 118.7 | C43—C44—H44C | 109.5 |
C20—C21—C22 | 118.2 (3) | C43—C44—H44Ci | 109.5 |
C20—C21—C27 | 122.0 (3) | H44A—C44—H44B | 109.5 |
C22—C21—C27 | 119.8 (3) | H44A—C44—H44C | 109.5 |
C17—C22—C21 | 120.8 (4) | H44Ai—C44—H44Bi | 109.5 |
C17—C22—H22 | 119.6 | H44Ai—C44—H44Ci | 109.5 |
C21—C22—H22 | 119.6 | H44B—C44—H44C | 109.5 |
C19—C23—C24 | 109.0 (3) | H44Bi—C44—H44Ci | 109.5 |
C19—C23—C25 | 111.8 (3) | N4—C45—H45A | 109.5 |
C19—C23—C26 | 111.9 (3) | N4—C45—H45Ai | 109.5 |
C24—C23—C25 | 108.2 (3) | N4—C45—H45B | 109.5 |
C24—C23—C26 | 109.6 (3) | N4—C45—H45Bi | 109.5 |
C25—C23—C26 | 106.1 (3) | N4—C45—H45C | 109.5 |
C23—C24—H24A | 109.5 | N4—C45—H45Ci | 109.5 |
C23—C24—H24B | 109.5 | H45A—C45—H45B | 109.5 |
C23—C24—H24C | 109.5 | H45A—C45—H45C | 109.5 |
H24A—C24—H24B | 109.5 | H45Ai—C45—H45Bi | 109.5 |
H24A—C24—H24C | 109.5 | H45Ai—C45—H45Ci | 109.5 |
H24B—C24—H24C | 109.5 | H45B—C45—H45C | 109.5 |
C23—C25—H25A | 109.5 | H45Bi—C45—H45Ci | 109.5 |
C23—C25—H25B | 109.5 | N4—C46—H46A | 109.5 |
C23—C25—H25C | 109.5 | N4—C46—H46Ai | 109.5 |
H25A—C25—H25B | 109.5 | N4—C46—H46B | 109.5 |
H25A—C25—H25C | 109.5 | N4—C46—H46Bi | 109.5 |
H25B—C25—H25C | 109.5 | N4—C46—H46C | 109.5 |
C23—C26—H26A | 109.5 | N4—C46—H46Ci | 109.5 |
C23—C26—H26B | 109.5 | H46A—C46—H46B | 109.5 |
C23—C26—H26C | 109.5 | H46A—C46—H46C | 109.5 |
H26A—C26—H26B | 109.5 | H46Ai—C46—H46Bi | 109.5 |
H26A—C26—H26C | 109.5 | H46Ai—C46—H46Ci | 109.5 |
H26B—C26—H26C | 109.5 | H46B—C46—H46C | 109.5 |
C21—C27—C28 | 110.0 (3) | H46Bi—C46—H46Ci | 109.5 |
C21—C27—C29 | 112.0 (3) |
Symmetry codes: (i) −x, y, z; (ii) x, y+1, z; (iii) −x, y+1, z; (iv) x, −y+1, z−1/2; (v) x, −y+1, z+1/2; (vi) x, y−1, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3O···O2 | 0.98 | 1.55 | 2.507 (4) | 163 |
O5—H5O···O12 | 0.96 | 1.79 | 2.717 (5) | 161 |
O9—H9O···O13 | 0.93 | 1.82 | 2.725 (4) | 165 |
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