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In the title mononuclear complex, [Cd(C7H4O5S)(C12H8N2)2(H2O)]·4H2O, the CdII atom is coordinated in a capped trigonal–prismatic geometry by four N atoms and three O atoms. The 3-sulfonatobenzoate ligand chelates the CdII atom only via the carboxyl group. In the crystal structure, extensive O—H...O hydrogen bonds generate a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805033106/lh6525sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805033106/lh6525Isup2.hkl
Contains datablock I

CCDC reference: 289812

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.037
  • wR factor = 0.089
  • Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O1 .. 10.51 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O2 .. 11.86 su
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 - O4 .. 5.28 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1 PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 49.00 A   3 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5 H2 O
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 7 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 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); 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).

Aquabis(1,10-phenanthroline)(3-sulfonatobenzoato)cadmium(II) tetrahydrate top
Crystal data top
[Cd(C7H4O5S)(C12H8N2)2(H2O)]·4H2OZ = 2
Mr = 763.05F(000) = 776
Triclinic, P1Dx = 1.579 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.0335 (10) ÅCell parameters from 4655 reflections
b = 11.8829 (12) Åθ = 2.3–25.6°
c = 14.3960 (15) ŵ = 0.81 mm1
α = 77.925 (1)°T = 295 K
β = 74.887 (1)°Plate, colorless
γ = 79.370 (1)°0.25 × 0.12 × 0.04 mm
V = 1604.9 (3) Å3
Data collection top
Bruker APEX area-detector
diffractometer
5583 independent reflections
Radiation source: fine-focus sealed tube4992 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
φ and ω scansθmax = 25.0°, θmin = 1.5°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1111
Tmin = 0.830, Tmax = 0.968k = 1414
11638 measured reflectionsl = 1717
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)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.089H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.0414P)2 + 0.9145P]
where P = (Fo2 + 2Fc2)/3
5583 reflections(Δ/σ)max < 0.001
454 parametersΔρmax = 0.92 e Å3
17 restraintsΔρmin = 0.70 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*/Ueq
Cd10.14775 (2)0.50209 (2)0.288450 (17)0.02934 (9)
S10.21482 (13)0.03980 (9)0.32453 (9)0.0555 (3)
N10.3315 (3)0.4060 (2)0.3657 (2)0.0370 (7)
N20.3054 (3)0.6333 (2)0.2803 (2)0.0355 (7)
N30.2911 (3)0.4502 (2)0.1378 (2)0.0369 (7)
N40.0583 (3)0.6135 (2)0.1563 (2)0.0365 (7)
O10.0127 (3)0.3780 (2)0.4207 (2)0.0485 (7)
O20.0600 (3)0.3245 (2)0.2787 (2)0.0521 (7)
O30.1567 (3)0.0058 (3)0.2246 (2)0.0729 (10)
O40.3665 (3)0.0263 (3)0.3488 (3)0.0760 (10)
O50.1585 (5)0.1574 (3)0.3571 (3)0.1070 (15)
O60.0175 (3)0.6270 (2)0.3854 (2)0.0512 (7)
O70.1282 (4)0.0237 (4)0.1223 (3)0.0953 (12)
O80.2277 (4)0.1284 (4)0.1983 (4)0.0984 (13)
O90.4984 (4)0.0920 (5)0.2024 (4)0.1215 (17)
O100.2599 (5)0.1062 (5)0.0488 (3)0.136 (2)
C10.3454 (4)0.2945 (3)0.4067 (3)0.0514 (10)
H10.27460.25150.41110.062*
C20.4602 (4)0.2390 (4)0.4431 (3)0.0552 (11)
H20.46660.16050.47010.066*
C30.5622 (4)0.3009 (4)0.4387 (3)0.0509 (10)
H30.63960.26500.46300.061*
C40.5519 (3)0.4189 (4)0.3977 (2)0.0414 (9)
C50.6541 (4)0.4910 (4)0.3935 (3)0.0501 (10)
H50.73270.45870.41760.060*
C60.6378 (4)0.6045 (4)0.3552 (3)0.0520 (11)
H60.70400.64990.35510.062*
C70.5212 (4)0.6568 (3)0.3146 (3)0.0430 (9)
C80.5026 (4)0.7735 (4)0.2709 (3)0.0568 (11)
H80.56700.82180.26850.068*
C90.3903 (5)0.8160 (3)0.2321 (3)0.0566 (11)
H90.37820.89310.20170.068*
C100.2940 (4)0.7441 (3)0.2382 (3)0.0456 (9)
H100.21730.77480.21150.055*
C110.4335 (3)0.4679 (3)0.3610 (2)0.0334 (8)
C120.4187 (3)0.5886 (3)0.3177 (2)0.0318 (7)
C130.4044 (4)0.3725 (3)0.1281 (3)0.0475 (9)
H130.43920.33990.18310.057*
C140.4741 (4)0.3369 (4)0.0396 (3)0.0561 (11)
H140.55390.28240.03590.067*
C150.4240 (5)0.3829 (4)0.0404 (3)0.0597 (12)
H150.46860.35920.09980.072*
C160.3047 (4)0.4664 (3)0.0341 (3)0.0470 (10)
C170.2469 (6)0.5207 (4)0.1166 (3)0.0661 (13)
H170.28820.49920.17720.079*
C180.1352 (5)0.6012 (4)0.1076 (3)0.0648 (13)
H180.10010.63490.16240.078*
C190.0677 (4)0.6374 (3)0.0163 (3)0.0479 (10)
C200.0474 (5)0.7242 (4)0.0052 (3)0.0632 (12)
H200.08370.76120.05870.076*
C210.1053 (5)0.7538 (4)0.0838 (3)0.0618 (12)
H210.18150.81180.09190.074*
C220.0504 (4)0.6972 (3)0.1626 (3)0.0504 (10)
H220.09170.71870.22320.060*
C230.2407 (4)0.4982 (3)0.0573 (2)0.0365 (8)
C240.1188 (4)0.5846 (3)0.0671 (2)0.0347 (8)
C250.0062 (3)0.3087 (3)0.3682 (3)0.0365 (8)
C260.0682 (3)0.2046 (3)0.4133 (2)0.0317 (7)
C270.0996 (3)0.1396 (3)0.3543 (3)0.0347 (8)
H270.07380.15960.28670.042*
C280.1694 (3)0.0448 (3)0.3964 (3)0.0364 (8)
C290.2067 (4)0.0141 (3)0.4967 (3)0.0433 (9)
H290.25380.04970.52470.052*
C300.1743 (4)0.0777 (3)0.5548 (3)0.0418 (9)
H300.19800.05640.62240.050*
C310.1066 (4)0.1734 (3)0.5132 (3)0.0370 (8)
H310.08660.21730.55300.044*
H6A0.007 (5)0.617 (3)0.4435 (15)0.080*
H6B0.048 (5)0.6986 (14)0.368 (3)0.080*
H8A0.309 (2)0.119 (4)0.208 (4)0.080*
H9A0.526 (4)0.056 (4)0.2531 (16)0.080*
H9B0.568 (3)0.090 (4)0.1527 (17)0.080*
H8B0.183 (4)0.192 (2)0.215 (4)0.080*
H7A0.161 (4)0.025 (3)0.142 (3)0.080*
H10B0.208 (3)0.078 (4)0.0905 (15)0.080*
H10A0.222 (4)0.078 (4)0.0034 (17)0.080*
H7B0.0427 (18)0.024 (4)0.150 (3)0.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03009 (15)0.02845 (14)0.03134 (15)0.00564 (10)0.00960 (10)0.00458 (10)
S10.0750 (8)0.0382 (5)0.0668 (7)0.0040 (5)0.0360 (6)0.0175 (5)
N10.0327 (16)0.0389 (17)0.0387 (16)0.0079 (13)0.0111 (13)0.0007 (13)
N20.0340 (16)0.0329 (16)0.0412 (17)0.0060 (12)0.0089 (13)0.0086 (13)
N30.0361 (16)0.0325 (16)0.0413 (17)0.0077 (13)0.0042 (13)0.0075 (13)
N40.0383 (17)0.0331 (16)0.0391 (17)0.0025 (13)0.0112 (13)0.0076 (13)
O10.0482 (16)0.0356 (14)0.0658 (18)0.0145 (12)0.0128 (13)0.0101 (13)
O20.0532 (17)0.0532 (17)0.0473 (17)0.0236 (14)0.0064 (13)0.0048 (13)
O30.072 (2)0.097 (3)0.065 (2)0.0147 (19)0.0185 (17)0.041 (2)
O40.066 (2)0.090 (2)0.091 (2)0.0340 (18)0.0366 (18)0.0147 (19)
O50.169 (4)0.0433 (19)0.138 (4)0.026 (2)0.094 (3)0.042 (2)
O60.0596 (18)0.0431 (16)0.0503 (17)0.0048 (14)0.0126 (14)0.0171 (13)
O70.080 (3)0.100 (3)0.111 (3)0.001 (2)0.024 (2)0.039 (3)
O80.057 (2)0.094 (3)0.148 (4)0.006 (2)0.009 (3)0.053 (3)
O90.075 (3)0.130 (4)0.139 (4)0.009 (3)0.042 (3)0.038 (3)
O100.104 (4)0.204 (6)0.094 (3)0.048 (3)0.040 (3)0.047 (4)
C10.041 (2)0.047 (2)0.062 (3)0.0074 (18)0.0147 (19)0.004 (2)
C20.046 (2)0.049 (2)0.062 (3)0.004 (2)0.016 (2)0.007 (2)
C30.035 (2)0.067 (3)0.044 (2)0.012 (2)0.0130 (17)0.006 (2)
C40.0280 (19)0.065 (3)0.0302 (19)0.0005 (17)0.0040 (15)0.0152 (18)
C50.027 (2)0.082 (3)0.047 (2)0.002 (2)0.0097 (17)0.027 (2)
C60.031 (2)0.081 (3)0.055 (2)0.018 (2)0.0041 (18)0.032 (2)
C70.036 (2)0.057 (2)0.042 (2)0.0151 (18)0.0015 (16)0.0225 (19)
C80.054 (3)0.053 (3)0.070 (3)0.024 (2)0.001 (2)0.028 (2)
C90.062 (3)0.034 (2)0.072 (3)0.014 (2)0.004 (2)0.013 (2)
C100.044 (2)0.034 (2)0.058 (2)0.0043 (17)0.0096 (19)0.0093 (18)
C110.0285 (18)0.046 (2)0.0263 (17)0.0046 (15)0.0050 (14)0.0098 (15)
C120.0284 (18)0.0399 (19)0.0302 (17)0.0087 (15)0.0023 (14)0.0150 (15)
C130.042 (2)0.039 (2)0.056 (2)0.0029 (17)0.0050 (19)0.0051 (18)
C140.049 (2)0.045 (2)0.064 (3)0.0011 (19)0.008 (2)0.019 (2)
C150.063 (3)0.057 (3)0.054 (3)0.013 (2)0.012 (2)0.025 (2)
C160.055 (2)0.049 (2)0.038 (2)0.019 (2)0.0005 (18)0.0143 (18)
C170.094 (4)0.076 (3)0.031 (2)0.025 (3)0.007 (2)0.014 (2)
C180.086 (4)0.072 (3)0.041 (2)0.017 (3)0.025 (2)0.000 (2)
C190.061 (3)0.050 (2)0.039 (2)0.016 (2)0.0226 (19)0.0008 (18)
C200.076 (3)0.060 (3)0.056 (3)0.005 (2)0.036 (2)0.006 (2)
C210.061 (3)0.051 (3)0.074 (3)0.009 (2)0.032 (2)0.005 (2)
C220.052 (2)0.046 (2)0.051 (2)0.0076 (19)0.019 (2)0.0107 (19)
C230.043 (2)0.0377 (19)0.0316 (18)0.0141 (16)0.0063 (16)0.0080 (15)
C240.041 (2)0.0314 (18)0.0346 (19)0.0103 (15)0.0102 (16)0.0053 (15)
C250.0239 (17)0.0300 (18)0.054 (2)0.0029 (14)0.0135 (16)0.0013 (17)
C260.0263 (17)0.0282 (17)0.042 (2)0.0024 (14)0.0122 (15)0.0041 (15)
C270.0337 (19)0.0312 (18)0.0392 (19)0.0004 (15)0.0131 (15)0.0041 (15)
C280.0338 (19)0.0321 (19)0.048 (2)0.0007 (15)0.0179 (16)0.0104 (16)
C290.046 (2)0.0318 (19)0.053 (2)0.0124 (17)0.0135 (18)0.0004 (17)
C300.050 (2)0.038 (2)0.036 (2)0.0094 (17)0.0090 (17)0.0008 (16)
C310.039 (2)0.0358 (19)0.041 (2)0.0074 (16)0.0152 (16)0.0073 (16)
Geometric parameters (Å, º) top
Cd1—O12.420 (3)C6—C71.425 (5)
Cd1—O22.474 (3)C6—H60.9300
Cd1—O62.377 (3)C7—C81.398 (6)
Cd1—N12.387 (3)C7—C121.409 (5)
Cd1—N22.384 (3)C8—C91.355 (6)
Cd1—N32.400 (3)C8—H80.9300
Cd1—N42.361 (3)C9—C101.378 (5)
S1—O31.434 (3)C9—H90.9300
S1—O51.437 (3)C10—H100.9300
S1—O41.456 (3)C11—C121.437 (5)
S1—C281.773 (3)C13—C141.393 (6)
N1—C11.331 (5)C13—H130.9300
N1—C111.347 (4)C14—C151.347 (6)
N2—C101.328 (4)C14—H140.9300
N2—C121.357 (4)C15—C161.403 (6)
N3—C131.322 (5)C15—H150.9300
N3—C231.358 (4)C16—C231.403 (5)
N4—C221.331 (4)C16—C171.436 (6)
N4—C241.356 (4)C17—C181.330 (6)
O1—C251.249 (4)C17—H170.9300
O2—C251.249 (4)C18—C191.428 (6)
O6—H6A0.85 (3)C18—H180.9300
O6—H6B0.856 (10)C19—C201.398 (6)
O7—H7A0.84 (4)C19—C241.408 (5)
O7—H7B0.85 (3)C20—C211.352 (6)
O8—H8A0.85 (3)C20—H200.9300
O8—H8B0.85 (3)C21—C221.384 (6)
O9—H9A0.85 (3)C21—H210.9300
O9—H9B0.86 (3)C22—H220.9300
O10—H10B0.87 (3)C23—C241.441 (5)
O10—H10A0.86 (3)C25—C261.504 (5)
C1—C21.388 (5)C26—C311.376 (5)
C1—H10.9300C26—C271.386 (5)
C2—C31.347 (6)C27—C281.382 (5)
C2—H20.9300C27—H270.9300
C3—C41.399 (5)C28—C291.381 (5)
C3—H30.9300C29—C301.369 (5)
C4—C111.404 (5)C29—H290.9300
C4—C51.435 (5)C30—C311.379 (5)
C5—C61.343 (6)C30—H300.9300
C5—H50.9300C31—H310.9300
N4—Cd1—O685.51 (10)C7—C8—H8120.1
N4—Cd1—N294.21 (10)C8—C9—C10119.5 (4)
O6—Cd1—N284.66 (10)C8—C9—H9120.2
N4—Cd1—N1153.72 (10)C10—C9—H9120.2
O6—Cd1—N1112.17 (10)N2—C10—C9123.2 (4)
N2—Cd1—N169.47 (10)N2—C10—H10118.4
N4—Cd1—N370.30 (10)C9—C10—H10118.4
O6—Cd1—N3154.22 (10)N1—C11—C4122.4 (3)
N2—Cd1—N388.28 (9)N1—C11—C12118.2 (3)
N1—Cd1—N388.22 (10)C4—C11—C12119.4 (3)
N4—Cd1—O1122.92 (9)N2—C12—C7121.9 (3)
O6—Cd1—O173.42 (9)N2—C12—C11118.4 (3)
N2—Cd1—O1133.94 (9)C7—C12—C11119.7 (3)
N1—Cd1—O181.92 (9)N3—C13—C14123.3 (4)
N3—Cd1—O1127.11 (9)N3—C13—H13118.4
N4—Cd1—O293.28 (9)C14—C13—H13118.4
O6—Cd1—O2113.89 (10)C15—C14—C13118.9 (4)
N2—Cd1—O2160.50 (9)C15—C14—H14120.5
N1—Cd1—O296.64 (9)C13—C14—H14120.5
N3—Cd1—O277.35 (9)C14—C15—C16120.0 (4)
O1—Cd1—O252.79 (9)C14—C15—H15120.0
O3—S1—O5114.8 (2)C16—C15—H15120.0
O3—S1—O4113.2 (2)C23—C16—C15117.7 (4)
O5—S1—O4110.5 (3)C23—C16—C17119.1 (4)
O3—S1—C28106.52 (18)C15—C16—C17123.1 (4)
O5—S1—C28105.29 (18)C18—C17—C16121.1 (4)
O4—S1—C28105.76 (18)C18—C17—H17119.5
C1—N1—C11117.9 (3)C16—C17—H17119.5
C1—N1—Cd1125.0 (2)C17—C18—C19121.8 (4)
C11—N1—Cd1117.0 (2)C17—C18—H18119.1
C10—N2—C12118.1 (3)C19—C18—H18119.1
C10—N2—Cd1125.1 (2)C20—C19—C24117.8 (4)
C12—N2—Cd1116.7 (2)C20—C19—C18123.0 (4)
C13—N3—C23118.3 (3)C24—C19—C18119.1 (4)
C13—N3—Cd1126.2 (3)C21—C20—C19119.5 (4)
C23—N3—Cd1115.1 (2)C21—C20—H20120.2
C22—N4—C24117.5 (3)C19—C20—H20120.2
C22—N4—Cd1125.9 (2)C20—C21—C22119.4 (4)
C24—N4—Cd1116.5 (2)C20—C21—H21120.3
C25—O1—Cd194.3 (2)C22—C21—H21120.3
C25—O2—Cd191.7 (2)N4—C22—C21123.6 (4)
Cd1—O6—H6A113 (3)N4—C22—H22118.2
Cd1—O6—H6B128 (3)C21—C22—H22118.2
H6A—O6—H6B109 (4)N3—C23—C16121.7 (3)
H7A—O7—H7B110 (4)N3—C23—C24118.6 (3)
H8A—O8—H8B110 (4)C16—C23—C24119.7 (3)
H9A—O9—H9B108.8 (17)N4—C24—C19122.1 (3)
H10B—O10—H10A108 (4)N4—C24—C23118.7 (3)
N1—C1—C2123.3 (4)C19—C24—C23119.2 (3)
N1—C1—H1118.4O2—C25—O1121.2 (3)
C2—C1—H1118.4O2—C25—C26119.4 (3)
C3—C2—C1118.9 (4)O1—C25—C26119.4 (3)
C3—C2—H2120.6C31—C26—C27119.4 (3)
C1—C2—H2120.6C31—C26—C25120.6 (3)
C2—C3—C4120.2 (3)C27—C26—C25120.0 (3)
C2—C3—H3119.9C28—C27—C26119.6 (3)
C4—C3—H3119.9C28—C27—H27120.2
C3—C4—C11117.4 (3)C26—C27—H27120.2
C3—C4—C5123.2 (4)C29—C28—C27120.4 (3)
C11—C4—C5119.4 (4)C29—C28—S1118.1 (3)
C6—C5—C4120.8 (4)C27—C28—S1121.5 (3)
C6—C5—H5119.6C30—C29—C28119.8 (3)
C4—C5—H5119.6C30—C29—H29120.1
C5—C6—C7121.5 (4)C28—C29—H29120.1
C5—C6—H6119.3C29—C30—C31120.0 (3)
C7—C6—H6119.3C29—C30—H30120.0
C8—C7—C12117.5 (4)C31—C30—H30120.0
C8—C7—C6123.4 (4)C26—C31—C30120.7 (3)
C12—C7—C6119.1 (4)C26—C31—H31119.7
C9—C8—C7119.7 (4)C30—C31—H31119.7
C9—C8—H8120.1
N4—Cd1—N1—C1124.8 (3)C1—N1—C11—C12179.4 (3)
O6—Cd1—N1—C1105.8 (3)Cd1—N1—C11—C125.2 (4)
N2—Cd1—N1—C1179.2 (3)C3—C4—C11—N11.1 (5)
N3—Cd1—N1—C190.4 (3)C5—C4—C11—N1177.7 (3)
O1—Cd1—N1—C137.5 (3)C3—C4—C11—C12179.7 (3)
O2—Cd1—N1—C113.3 (3)C5—C4—C11—C121.5 (5)
N4—Cd1—N1—C1150.2 (4)C10—N2—C12—C71.2 (5)
O6—Cd1—N1—C1179.2 (2)Cd1—N2—C12—C7178.2 (2)
N2—Cd1—N1—C114.2 (2)C10—N2—C12—C11178.3 (3)
N3—Cd1—N1—C1184.6 (2)Cd1—N2—C12—C111.4 (4)
O1—Cd1—N1—C11147.5 (2)C8—C7—C12—N20.1 (5)
O2—Cd1—N1—C11161.7 (2)C6—C7—C12—N2179.9 (3)
N4—Cd1—N2—C1020.7 (3)C8—C7—C12—C11179.4 (3)
O6—Cd1—N2—C1064.4 (3)C6—C7—C12—C110.4 (5)
N1—Cd1—N2—C10179.5 (3)N1—C11—C12—N22.6 (5)
N3—Cd1—N2—C1090.8 (3)C4—C11—C12—N2178.2 (3)
O1—Cd1—N2—C10125.2 (3)N1—C11—C12—C7177.9 (3)
O2—Cd1—N2—C10133.0 (3)C4—C11—C12—C71.4 (5)
N4—Cd1—N2—C12156.0 (2)C23—N3—C13—C140.4 (5)
O6—Cd1—N2—C12119.0 (2)Cd1—N3—C13—C14172.5 (3)
N1—Cd1—N2—C122.9 (2)N3—C13—C14—C150.5 (6)
N3—Cd1—N2—C1285.9 (2)C13—C14—C15—C160.9 (6)
O1—Cd1—N2—C1258.2 (3)C14—C15—C16—C230.6 (6)
O2—Cd1—N2—C1243.7 (4)C14—C15—C16—C17178.8 (4)
N4—Cd1—N3—C13179.2 (3)C23—C16—C17—C180.8 (6)
O6—Cd1—N3—C13158.1 (3)C15—C16—C17—C18178.6 (4)
N2—Cd1—N3—C1384.1 (3)C16—C17—C18—C190.0 (7)
N1—Cd1—N3—C1314.6 (3)C17—C18—C19—C20178.1 (4)
O1—Cd1—N3—C1363.9 (3)C17—C18—C19—C241.4 (7)
O2—Cd1—N3—C1382.6 (3)C24—C19—C20—C210.3 (6)
N4—Cd1—N3—C237.7 (2)C18—C19—C20—C21179.8 (4)
O6—Cd1—N3—C2328.8 (4)C19—C20—C21—C220.4 (7)
N2—Cd1—N3—C23102.8 (2)C24—N4—C22—C211.1 (6)
N1—Cd1—N3—C23172.3 (2)Cd1—N4—C22—C21174.8 (3)
O1—Cd1—N3—C23109.3 (2)C20—C21—C22—N40.0 (7)
O2—Cd1—N3—C2390.5 (2)C13—N3—C23—C160.8 (5)
O6—Cd1—N4—C225.7 (3)Cd1—N3—C23—C16172.9 (3)
N2—Cd1—N4—C2290.0 (3)C13—N3—C23—C24178.9 (3)
N1—Cd1—N4—C22139.8 (3)Cd1—N3—C23—C247.5 (4)
N3—Cd1—N4—C22176.6 (3)C15—C16—C23—N30.3 (5)
O1—Cd1—N4—C2261.3 (3)C17—C16—C23—N3179.7 (3)
O2—Cd1—N4—C22108.1 (3)C15—C16—C23—C24179.3 (3)
O6—Cd1—N4—C24178.4 (2)C17—C16—C23—C240.1 (5)
N2—Cd1—N4—C2494.1 (2)C22—N4—C24—C191.9 (5)
N1—Cd1—N4—C2444.3 (4)Cd1—N4—C24—C19174.4 (3)
N3—Cd1—N4—C247.4 (2)C22—N4—C24—C23177.1 (3)
O1—Cd1—N4—C24114.7 (2)Cd1—N4—C24—C236.6 (4)
O2—Cd1—N4—C2467.9 (2)C20—C19—C24—N41.5 (5)
N4—Cd1—O1—C2566.8 (2)C18—C19—C24—N4179.0 (4)
O6—Cd1—O1—C25139.9 (2)C20—C19—C24—C23177.5 (3)
N2—Cd1—O1—C25155.03 (19)C18—C19—C24—C232.1 (5)
N1—Cd1—O1—C25104.0 (2)N3—C23—C24—N40.7 (5)
N3—Cd1—O1—C2522.4 (2)C16—C23—C24—N4179.7 (3)
O2—Cd1—O1—C250.74 (19)N3—C23—C24—C19178.3 (3)
N4—Cd1—O2—C25130.5 (2)C16—C23—C24—C191.3 (5)
O6—Cd1—O2—C2544.0 (2)Cd1—O2—C25—O11.3 (3)
N2—Cd1—O2—C25117.0 (3)Cd1—O2—C25—C26178.9 (3)
N1—Cd1—O2—C2573.8 (2)Cd1—O1—C25—O21.4 (4)
N3—Cd1—O2—C25160.5 (2)Cd1—O1—C25—C26178.9 (2)
O1—Cd1—O2—C250.74 (19)O2—C25—C26—C31168.4 (3)
C11—N1—C1—C21.0 (6)O1—C25—C26—C3111.9 (5)
Cd1—N1—C1—C2174.0 (3)O2—C25—C26—C2712.1 (5)
N1—C1—C2—C31.2 (7)O1—C25—C26—C27167.7 (3)
C1—C2—C3—C40.2 (6)C31—C26—C27—C280.3 (5)
C2—C3—C4—C110.9 (5)C25—C26—C27—C28179.3 (3)
C2—C3—C4—C5177.9 (4)C26—C27—C28—C290.6 (5)
C3—C4—C5—C6178.6 (4)C26—C27—C28—S1178.9 (2)
C11—C4—C5—C60.2 (5)O3—S1—C28—C29176.4 (3)
C4—C5—C6—C72.0 (6)O5—S1—C28—C2954.1 (4)
C5—C6—C7—C8177.7 (4)O4—S1—C28—C2962.9 (3)
C5—C6—C7—C122.1 (6)O3—S1—C28—C274.1 (3)
C12—C7—C8—C91.2 (6)O5—S1—C28—C27126.3 (3)
C6—C7—C8—C9178.6 (4)O4—S1—C28—C27116.7 (3)
C7—C8—C9—C101.4 (6)C27—C28—C29—C300.0 (5)
C12—N2—C10—C91.0 (6)S1—C28—C29—C30179.6 (3)
Cd1—N2—C10—C9177.7 (3)C28—C29—C30—C311.1 (6)
C8—C9—C10—N20.3 (6)C27—C26—C31—C300.7 (5)
C1—N1—C11—C40.2 (5)C25—C26—C31—C30179.7 (3)
Cd1—N1—C11—C4175.6 (2)C29—C30—C31—C261.4 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H6A···O1i0.85 (3)1.95 (1)2.792 (4)168 (4)
O6—H6B···O5ii0.86 (1)1.86 (2)2.694 (4)164 (5)
O8—H8A···O90.85 (3)1.85 (3)2.684 (5)168 (5)
O9—H9A···O4iii0.85 (3)1.96 (4)2.793 (5)166 (4)
O9—H9B···O10iv0.86 (3)1.98 (3)2.828 (6)169 (4)
O8—H8B···O20.85 (3)2.04 (3)2.876 (5)169 (5)
O7—H7A···O80.84 (4)1.90 (4)2.744 (5)175 (5)
O10—H10B···O3v0.87 (3)2.10 (3)2.923 (6)159 (3)
O10—H10A···O70.86 (3)1.91 (3)2.758 (6)176 (5)
O7—H7B···O30.85 (3)2.01 (2)2.848 (5)168 (4)
Symmetry codes: (i) x, y+1, z+1; (ii) x, y+1, z; (iii) x+1, y, z; (iv) x+1, y, z; (v) x, y, z.
 

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