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In the crystal structure of the title compound, [Cd(C7H5O3)2(C12H8N2)2]·H2O, the CdII ion is coordinated by two 1,10-phenanthroline (phen) ligands and two 2-hydroxy­benzoate anions, resulting in a distorted CdN4O2 octa­hedral coordination geometry. A partially overlapped arrangement and short face-to-face separation of 3.47 (2) Å indicate the existence of π–π stacking between parallel phen ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806031655/om2044sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806031655/om2044Isup2.hkl
Contains datablock I

CCDC reference: 621457

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • Disorder in main residue
  • R factor = 0.036
  • wR factor = 0.107
  • Data-to-parameter ratio = 18.0

checkCIF/PLATON results

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Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O4
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.53 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1A PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3A PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C33A PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C41 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C42 PLAT245_ALERT_2_C U(iso) H34A Smaller than U(eq) C34B by ... 0.01 AngSq PLAT301_ALERT_3_C Main Residue Disorder ......................... 17.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC and Rigaku, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I) top
Crystal data top
[Cd(C12H8N2)2(C7H5O3)2]·H2OF(000) = 1552
Mr = 765.04Dx = 1.547 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 30211 reflections
a = 10.838 (3) Åθ = 3.0–25.6°
b = 25.941 (5) ŵ = 0.72 mm1
c = 11.698 (3) ÅT = 295 K
β = 93.119 (11)°Chunk, colorless
V = 3284.0 (13) Å30.32 × 0.19 × 0.16 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
7511 independent reflections
Radiation source: fine-focus sealed tube5999 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.0°
ω scansh = 1413
Absorption correction: multi-scan
ABSCOR (Higashi, 1995)
k = 3333
Tmin = 0.791, Tmax = 0.881l = 1515
32337 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.107H-atom parameters constrained
S = 1.12 w = 1/[σ2(Fo2) + (0.0612P)2 + 0.4959P]
where P = (Fo2 + 2Fc2)/3
7511 reflections(Δ/σ)max = 0.002
417 parametersΔρmax = 0.62 e Å3
0 restraintsΔρmin = 0.38 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cd0.737985 (17)0.629172 (6)0.308410 (15)0.04468 (8)
N10.6957 (2)0.71445 (7)0.24699 (18)0.0457 (5)
N20.6631 (2)0.62990 (7)0.10896 (19)0.0498 (5)
N30.5223 (2)0.61675 (9)0.3428 (2)0.0523 (5)
N40.6869 (2)0.53928 (8)0.31548 (19)0.0528 (5)
O1A0.8651 (6)0.5970 (2)0.4999 (5)0.0855 (15)*0.50
O2A0.7492 (5)0.6667 (2)0.4916 (5)0.0735 (12)*0.50
O3A0.9486 (7)0.5645 (3)0.6933 (6)0.094 (2)*0.50
H3A0.92570.56330.62530.140*0.50
O1WA0.5046 (7)0.6938 (3)0.6120 (6)0.109 (2)*0.50
H1A0.58570.68430.58560.163*0.50
H2A0.53120.70090.67580.163*0.50
C31A0.8186 (7)0.6361 (3)0.5451 (6)0.0573 (16)*0.50
C32A0.8517 (5)0.6458 (2)0.6705 (3)0.047 (2)*0.50
C33A0.9128 (5)0.60857 (14)0.7378 (4)0.0496 (15)*0.50
C34A0.9422 (4)0.61826 (17)0.8529 (4)0.0511 (14)*0.50
H34A0.98310.59340.89790.061*0.50
C35A0.9104 (5)0.6651 (2)0.9008 (3)0.0572 (15)*0.50
H35A0.93010.67160.97780.069*0.50
C36A0.8493 (5)0.70234 (15)0.8335 (4)0.0598 (17)*0.50
H36A0.82810.73370.86560.072*0.50
C37A0.8200 (5)0.69265 (17)0.7184 (4)0.065 (2)*0.50
H37A0.77910.71750.67340.078*0.50
O1B0.8327 (5)0.6198 (2)0.4853 (5)0.0724 (13)*0.50
O2B0.7084 (5)0.68456 (19)0.5176 (4)0.0721 (12)*0.50
O3B0.9450 (6)0.5705 (3)0.6501 (6)0.0882 (19)*0.50
H3B0.92990.57570.58160.132*0.50
O1WB0.4695 (8)0.7155 (3)0.6105 (7)0.117 (2)*0.50
H1B0.54830.70890.58320.176*0.50
H2B0.47620.74990.64530.176*0.50
C31B0.7889 (6)0.6528 (3)0.5535 (5)0.0517 (14)*0.50
C32B0.8358 (6)0.6532 (2)0.6717 (3)0.051 (2)*0.50
C33B0.8990 (6)0.60948 (18)0.7113 (5)0.072 (3)*0.50
C34B0.9432 (5)0.60662 (18)0.8249 (5)0.073 (2)*0.50
H34B0.98550.57740.85140.087*0.50
C35B0.9243 (5)0.6474 (2)0.8989 (3)0.0645 (17)*0.50
H35B0.95390.64550.97490.077*0.50
C36B0.8611 (5)0.69111 (19)0.8593 (4)0.070 (2)*0.50
H36B0.84840.71840.90880.083*0.50
C37B0.8169 (5)0.69397 (17)0.7457 (5)0.0596 (19)*0.50
H37B0.77460.72320.71920.072*0.50
O40.9130 (2)0.59940 (11)0.2374 (2)0.0848 (7)
O50.9907 (3)0.67714 (10)0.2117 (3)0.0982 (9)
O61.1962 (3)0.68419 (11)0.1127 (3)0.1210 (11)
H6A1.13590.69410.14610.181*
C10.7163 (3)0.75616 (10)0.3120 (3)0.0556 (7)
H10.74810.75190.38690.067*
C20.6918 (3)0.80575 (10)0.2718 (3)0.0631 (7)
H20.70960.83410.31850.076*
C30.6423 (3)0.81260 (10)0.1648 (3)0.0606 (7)
H30.62500.84570.13800.073*
C40.6170 (2)0.77000 (9)0.0940 (2)0.0490 (6)
C50.5633 (3)0.77433 (11)0.0190 (3)0.0585 (7)
H50.53990.80670.04680.070*
C60.5452 (3)0.73296 (12)0.0868 (3)0.0602 (7)
H60.51000.73690.16050.072*
C70.5798 (3)0.68286 (11)0.0459 (2)0.0517 (6)
C80.5697 (3)0.63875 (13)0.1159 (3)0.0649 (8)
H80.53880.64140.19140.078*
C90.6057 (3)0.59224 (13)0.0717 (3)0.0685 (8)
H90.59960.56270.11680.082*
C100.6513 (3)0.58919 (11)0.0409 (3)0.0616 (7)
H100.67480.55710.07010.074*
C110.6296 (2)0.67620 (9)0.0660 (2)0.0435 (5)
C120.6483 (2)0.72116 (9)0.1392 (2)0.0420 (5)
C130.4418 (3)0.65419 (13)0.3566 (3)0.0683 (8)
H130.46980.68800.35380.082*
C140.3186 (4)0.64612 (18)0.3750 (3)0.0836 (10)
H140.26510.67380.38280.100*
C150.2773 (3)0.59699 (19)0.3816 (3)0.0846 (11)
H150.19490.59080.39520.102*
C160.3591 (3)0.55485 (14)0.3677 (2)0.0661 (8)
C170.3239 (4)0.50202 (17)0.3750 (3)0.0853 (12)
H170.24210.49380.38710.102*
C180.4063 (4)0.46388 (15)0.3647 (3)0.0830 (12)
H180.38080.42980.37080.100*
C190.5312 (3)0.47461 (12)0.3446 (2)0.0655 (8)
C200.6214 (4)0.43672 (12)0.3336 (3)0.0819 (11)
H200.60040.40210.33990.098*
C210.7381 (4)0.45002 (13)0.3141 (3)0.0867 (12)
H210.79790.42470.30620.104*
C220.7690 (4)0.50191 (12)0.3058 (3)0.0694 (8)
H220.85030.51070.29290.083*
C230.5697 (3)0.52649 (10)0.3348 (2)0.0520 (6)
C240.4815 (3)0.56735 (11)0.3482 (2)0.0520 (6)
C410.9919 (3)0.62923 (12)0.2012 (3)0.0607 (7)
C421.0954 (3)0.60499 (11)0.1403 (2)0.0543 (6)
C431.1911 (4)0.63362 (13)0.1002 (4)0.0771 (10)
C441.2884 (4)0.60857 (19)0.0445 (4)0.0928 (12)
H441.35440.62730.01850.111*
C451.2822 (4)0.55703 (18)0.0303 (5)0.1062 (15)
H451.34530.54060.00640.127*
C461.1892 (4)0.52854 (16)0.0666 (4)0.0984 (14)
H461.18780.49310.05430.118*
C471.0968 (3)0.55174 (13)0.1216 (3)0.0726 (9)
H471.03280.53170.14740.087*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd0.04980 (12)0.03902 (11)0.04535 (12)0.00292 (7)0.00378 (8)0.00024 (7)
N10.0512 (12)0.0387 (10)0.0473 (11)0.0001 (8)0.0047 (9)0.0030 (8)
N20.0654 (15)0.0419 (11)0.0426 (11)0.0046 (9)0.0062 (10)0.0049 (8)
N30.0549 (14)0.0541 (12)0.0483 (12)0.0001 (10)0.0053 (10)0.0017 (10)
N40.0626 (14)0.0420 (11)0.0538 (13)0.0017 (10)0.0024 (11)0.0044 (9)
O40.0689 (15)0.0998 (18)0.0885 (18)0.0221 (13)0.0284 (14)0.0159 (14)
O50.114 (2)0.0729 (16)0.107 (2)0.0179 (15)0.0044 (17)0.0370 (15)
O60.127 (3)0.0758 (18)0.160 (3)0.0225 (17)0.003 (2)0.0053 (19)
C10.0638 (18)0.0433 (14)0.0599 (17)0.0031 (11)0.0050 (14)0.0086 (11)
C20.0722 (19)0.0402 (14)0.077 (2)0.0011 (13)0.0075 (16)0.0093 (13)
C30.0623 (18)0.0391 (13)0.081 (2)0.0028 (11)0.0141 (15)0.0057 (13)
C40.0422 (13)0.0454 (13)0.0604 (15)0.0037 (10)0.0127 (11)0.0088 (11)
C50.0509 (16)0.0585 (16)0.0665 (18)0.0085 (12)0.0087 (13)0.0228 (14)
C60.0531 (16)0.0750 (19)0.0524 (15)0.0028 (14)0.0010 (13)0.0177 (14)
C70.0476 (14)0.0630 (15)0.0450 (13)0.0027 (12)0.0068 (11)0.0025 (12)
C80.069 (2)0.081 (2)0.0446 (15)0.0073 (15)0.0015 (14)0.0070 (14)
C90.091 (2)0.0635 (18)0.0510 (16)0.0042 (16)0.0051 (16)0.0197 (14)
C100.083 (2)0.0496 (15)0.0527 (16)0.0017 (14)0.0083 (15)0.0068 (12)
C110.0439 (13)0.0447 (12)0.0427 (12)0.0015 (9)0.0092 (10)0.0023 (10)
C120.0414 (13)0.0382 (11)0.0472 (13)0.0010 (9)0.0102 (10)0.0024 (9)
C130.0616 (19)0.0692 (19)0.075 (2)0.0095 (15)0.0146 (16)0.0018 (16)
C140.062 (2)0.106 (3)0.083 (2)0.015 (2)0.0163 (19)0.004 (2)
C150.0512 (19)0.141 (4)0.063 (2)0.011 (2)0.0093 (15)0.002 (2)
C160.0593 (19)0.098 (2)0.0410 (14)0.0194 (17)0.0013 (13)0.0026 (14)
C170.081 (3)0.114 (3)0.060 (2)0.050 (2)0.0006 (18)0.004 (2)
C180.111 (3)0.077 (2)0.0592 (19)0.046 (2)0.010 (2)0.0052 (17)
C190.094 (2)0.0576 (16)0.0435 (14)0.0266 (16)0.0101 (14)0.0034 (12)
C200.130 (4)0.0437 (16)0.069 (2)0.0165 (19)0.018 (2)0.0031 (14)
C210.111 (3)0.0438 (17)0.104 (3)0.0094 (17)0.007 (3)0.0035 (16)
C220.078 (2)0.0482 (16)0.082 (2)0.0081 (14)0.0006 (17)0.0043 (14)
C230.0712 (18)0.0501 (13)0.0337 (12)0.0118 (12)0.0046 (11)0.0023 (10)
C240.0584 (16)0.0644 (16)0.0327 (12)0.0102 (12)0.0008 (11)0.0010 (11)
C410.0586 (18)0.079 (2)0.0443 (15)0.0089 (14)0.0022 (13)0.0074 (13)
C420.0487 (15)0.0657 (17)0.0484 (14)0.0000 (12)0.0006 (12)0.0033 (12)
C430.075 (2)0.076 (2)0.079 (2)0.0114 (17)0.0014 (19)0.0127 (17)
C440.066 (2)0.116 (3)0.100 (3)0.005 (2)0.032 (2)0.018 (3)
C450.088 (3)0.103 (3)0.131 (4)0.011 (2)0.041 (3)0.001 (3)
C460.093 (3)0.079 (2)0.126 (4)0.018 (2)0.032 (3)0.013 (2)
C470.068 (2)0.0689 (19)0.082 (2)0.0109 (15)0.0146 (17)0.0023 (17)
Geometric parameters (Å, º) top
Cd—O1B2.273 (6)O6—H6A0.8200
Cd—O2A2.351 (5)C1—C21.390 (4)
Cd—O42.249 (2)C1—H10.9300
Cd—N12.363 (2)C2—C31.346 (5)
Cd—N22.428 (2)C2—H20.9300
Cd—N32.415 (2)C3—C41.400 (4)
Cd—N42.399 (2)C3—H30.9300
N1—C11.334 (3)C4—C121.408 (3)
N1—C121.347 (3)C4—C51.419 (4)
N2—C101.325 (3)C5—C61.342 (4)
N2—C111.345 (3)C5—H50.9300
N3—C131.322 (4)C6—C71.428 (4)
N3—C241.358 (3)C6—H60.9300
N4—C221.325 (4)C7—C111.399 (4)
N4—C231.344 (4)C7—C81.408 (4)
O1A—C31A1.261 (10)C8—C91.362 (5)
O2A—C31A1.240 (9)C8—H80.9300
O3A—C33A1.323 (8)C9—C101.383 (4)
O3A—H3A0.8200C9—H90.9300
O1WA—H1A0.9778C10—H100.9300
O1WA—H2A0.8080C11—C121.454 (3)
C31A—C32A1.512 (8)C13—C141.380 (5)
C32A—C33A1.3900C13—H130.9300
C32A—C37A1.3900C14—C151.354 (6)
C33A—C34A1.3900C14—H140.9300
C34A—C35A1.3900C15—C161.422 (6)
C34A—H34A0.9300C15—H150.9300
C35A—C36A1.3900C16—C241.396 (4)
C35A—H35A0.9300C16—C171.426 (5)
C36A—C37A1.3900C17—C181.343 (6)
C36A—H36A0.9300C17—H170.9300
C37A—H37A0.9300C18—C191.415 (5)
O1B—C31B1.279 (9)C18—H180.9300
O2B—C31B1.256 (9)C19—C201.396 (5)
O3B—C33B1.351 (7)C19—C231.415 (4)
O3B—H3B0.8200C20—C211.343 (6)
O1WB—H1B0.9430C20—H200.9300
O1WB—H2B0.9828C21—C221.392 (5)
C31B—C32B1.447 (7)C21—H210.9300
C32B—C33B1.3900C22—H220.9300
C32B—C37B1.3900C23—C241.442 (4)
C33B—C34B1.3900C41—C421.499 (4)
C34B—C35B1.3900C42—C431.379 (5)
C34B—H34B0.9300C42—C471.399 (4)
C35B—C36B1.3900C43—C441.426 (6)
C35B—H35B0.9300C44—C451.349 (6)
C36B—C37B1.3900C44—H440.9300
C36B—H36B0.9300C45—C461.338 (6)
C37B—H37B0.9300C45—H450.9300
O4—C411.244 (4)C46—C471.360 (5)
O5—C411.249 (4)C46—H460.9300
O6—C431.321 (4)C47—H470.9300
O1B—Cd—O487.20 (17)C2—C3—C4120.1 (3)
O1B—Cd—N1116.61 (15)C2—C3—H3119.9
O1B—Cd—N2170.59 (16)C4—C3—H3119.9
O1B—Cd—N3103.13 (15)C3—C4—C12116.9 (3)
O1B—Cd—N487.58 (15)C3—C4—C5123.1 (3)
O2A—Cd—O4118.42 (16)C12—C4—C5120.0 (2)
O2A—Cd—N183.65 (14)C6—C5—C4121.7 (3)
O2A—Cd—N2150.56 (15)C6—C5—H5119.1
O2A—Cd—N384.60 (14)C4—C5—H5119.1
O2A—Cd—N4111.80 (14)C5—C6—C7120.2 (3)
O4—Cd—N1111.27 (8)C5—C6—H6119.9
O4—Cd—N283.82 (9)C7—C6—H6119.9
O4—Cd—N3149.25 (10)C11—C7—C8117.3 (3)
O4—Cd—N483.10 (9)C11—C7—C6120.4 (3)
N1—Cd—N269.60 (7)C8—C7—C6122.3 (3)
N1—Cd—N390.12 (8)C9—C8—C7119.2 (3)
N1—Cd—N4151.53 (8)C9—C8—H8120.4
N2—Cd—N383.41 (8)C7—C8—H8120.4
N2—Cd—N488.57 (7)C8—C9—C10119.5 (3)
N3—Cd—N468.73 (8)C8—C9—H9120.2
C1—N1—C12118.2 (2)C10—C9—H9120.2
C1—N1—Cd124.20 (19)N2—C10—C9123.0 (3)
C12—N1—Cd117.61 (15)N2—C10—H10118.5
C10—N2—C11118.2 (3)C9—C10—H10118.5
C10—N2—Cd125.99 (19)N2—C11—C7122.9 (2)
C11—N2—Cd115.81 (16)N2—C11—C12118.0 (2)
C13—N3—C24118.0 (3)C7—C11—C12119.1 (2)
C13—N3—Cd125.0 (2)N1—C12—C4122.7 (2)
C24—N3—Cd117.02 (18)N1—C12—C11118.8 (2)
C22—N4—C23118.6 (3)C4—C12—C11118.5 (2)
C22—N4—Cd123.4 (2)N3—C13—C14123.9 (3)
C23—N4—Cd117.88 (17)N3—C13—H13118.0
C31A—O2A—Cd101.3 (5)C14—C13—H13118.0
C33A—O3A—H3A109.5C15—C14—C13118.5 (4)
H1A—O1WA—H2A93.9C15—C14—H14120.8
O2A—C31A—O1A123.3 (8)C13—C14—H14120.8
O2A—C31A—C32A119.2 (7)C14—C15—C16120.5 (3)
O1A—C31A—C32A117.5 (7)C14—C15—H15119.8
C33A—C32A—C37A120.0C16—C15—H15119.8
C33A—C32A—C31A120.9 (5)C24—C16—C15116.3 (3)
C37A—C32A—C31A119.1 (5)C24—C16—C17119.5 (3)
O3A—C33A—C34A118.7 (5)C15—C16—C17124.2 (3)
O3A—C33A—C32A121.2 (5)C18—C17—C16121.4 (3)
C34A—C33A—C32A120.0C18—C17—H17119.3
C33A—C34A—C35A120.0C16—C17—H17119.3
C33A—C34A—H34A120.0C17—C18—C19121.2 (3)
C35A—C34A—H34A120.0C17—C18—H18119.4
C34A—C35A—C36A120.0C19—C18—H18119.4
C34A—C35A—H35A120.0C20—C19—C18123.9 (3)
C36A—C35A—H35A120.0C20—C19—C23116.8 (3)
C37A—C36A—C35A120.0C18—C19—C23119.3 (3)
C37A—C36A—H36A120.0C21—C20—C19120.3 (3)
C35A—C36A—H36A120.0C21—C20—H20119.8
C36A—C37A—C32A120.0C19—C20—H20119.8
C36A—C37A—H37A120.0C20—C21—C22119.5 (4)
C32A—C37A—H37A120.0C20—C21—H21120.2
C31B—O1B—Cd109.3 (5)C22—C21—H21120.2
C33B—O3B—H3B109.5N4—C22—C21122.4 (4)
H1B—O1WB—H2B104.9N4—C22—H22118.8
O2B—C31B—O1B120.4 (7)C21—C22—H22118.8
O2B—C31B—C32B121.1 (6)N4—C23—C19122.2 (3)
O1B—C31B—C32B118.5 (7)N4—C23—C24118.4 (2)
C33B—C32B—C37B120.0C19—C23—C24119.4 (3)
C33B—C32B—C31B117.0 (5)N3—C24—C16122.8 (3)
C37B—C32B—C31B123.0 (5)N3—C24—C23118.0 (2)
O3B—C33B—C32B128.6 (5)C16—C24—C23119.3 (3)
O3B—C33B—C34B110.4 (5)O4—C41—O5125.0 (3)
C32B—C33B—C34B120.0O4—C41—C42116.5 (3)
C35B—C34B—C33B120.0O5—C41—C42118.5 (3)
C35B—C34B—H34B120.0C43—C42—C47117.6 (3)
C33B—C34B—H34B120.0C43—C42—C41122.1 (3)
C34B—C35B—C36B120.0C47—C42—C41120.2 (3)
C34B—C35B—H35B120.0O6—C43—C42121.7 (4)
C36B—C35B—H35B120.0O6—C43—C44118.4 (4)
C37B—C36B—C35B120.0C42—C43—C44119.9 (3)
C37B—C36B—H36B120.0C45—C44—C43118.4 (4)
C35B—C36B—H36B120.0C45—C44—H44120.8
C36B—C37B—C32B120.0C43—C44—H44120.8
C36B—C37B—H37B120.0C46—C45—C44122.8 (4)
C32B—C37B—H37B120.0C46—C45—H45118.6
C41—O4—Cd121.4 (2)C44—C45—H45118.6
C43—O6—H6A109.5C45—C46—C47119.5 (4)
N1—C1—C2122.3 (3)C45—C46—H46120.2
N1—C1—H1118.9C47—C46—H46120.2
C2—C1—H1118.9C46—C47—C42121.7 (4)
C3—C2—C1119.7 (3)C46—C47—H47119.1
C3—C2—H2120.1C42—C47—H47119.1
C1—C2—H2120.1
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1WA—H1A···O2A0.982.183.145 (9)168
O1WB—H1B···O2B0.942.032.969 (10)172
O1WB—H2B···O5i0.982.053.036 (8)178
O3A—H3A···O1A0.821.802.533 (10)148
O3B—H3B···O1B0.821.882.563 (10)139
O6—H6A···O50.821.842.573 (5)148
Symmetry code: (i) x1/2, y+3/2, z+1/2.
 

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