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The mixed-ligand title complex, [Cd(C7H3NO4)(C12H8N2)2]·C7H5NO4·4H2O, contains a seven-coordinate Cd atom with a distorted pentagonal bipyramidal geometry. The asymmetric unit also contains an uncoordinated pyridine-2,6-di­carboxyl­ic acid mol­ecule and four water mol­ecules. The units are linked via O—H...O and O—H...N hydrogen bonds, forming a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680402803X/hb6114sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680402803X/hb6114Isup2.hkl
Contains datablock I

CCDC reference: 258655

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.003 Å
  • H-atom completeness 91%
  • Disorder in solvent or counterion
  • R factor = 0.027
  • wR factor = 0.070
  • Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT430_ALERT_2_A Short Inter D...A Contact O4W .. O5W .. 1.23 Ang. PLAT430_ALERT_2_A Short Inter D...A Contact O4W .. O6W .. 1.95 Ang.
Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H3WA .. H3WB .. 1.73 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O4 .. O6W .. 2.74 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 33.00 Perc. PLAT417_ALERT_2_C Short Inter D-H..H-D H2WA .. H8 .. 2.13 Ang. PLAT430_ALERT_2_C Short Inter D...A Contact O5W .. O6W .. 2.89 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT731_ALERT_1_C Bond Calc 0.91(7), Rep 0.906(19) ...... 3.68 su-Rat O1W -H1WA 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.99(4), Rep 0.985(19) ...... 2.11 su-Rat O1W -H1WB 1.555 1.555
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:C38 H32 Cd1 N6 O12 Atom count from the _atom_site data: C38 H29 Cd1 N6 O12 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 2 From the CIF: _chemical_formula_sum C38 H32 Cd N6 O12 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 76.00 76.00 0.00 H 64.00 58.00 6.00 Cd 2.00 2.00 0.00 N 12.00 12.00 0.00 O 24.00 24.00 0.00
2 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 7 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: X-AREA (Stoe & Cie, 2003); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

Bis(1,10-phenanthroline)(pyridine-2,6-dicarboxylato)cadmium(II)–pyridine-2,6- dicarboxylic acid–water (1/1/4) top
Crystal data top
[Cd(C7H3NO4)(C12H8N2)2]·C7H5NO4·4H2OZ = 2
Mr = 877.10F(000) = 892
Triclinic, P1Dx = 1.620 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.9455 (7) ÅCell parameters from 29056 reflections
b = 12.1212 (8) Åθ = 1.9–29.6°
c = 15.5145 (11) ŵ = 0.68 mm1
α = 67.355 (5)°T = 173 K
β = 74.854 (5)°Block, colourless
γ = 74.044 (5)°0.35 × 0.30 × 0.22 mm
V = 1798.2 (2) Å3
Data collection top
Stoe IPDS-2 Image Plate
diffractometer
8530 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.029
Graphite monochromatorθmax = 29.2°, θmin = 1.9°
ω scansh = 1414
26165 measured reflectionsk = 1616
9657 independent reflectionsl = 2121
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)] = 0.027Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.070H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0435P)2 + 0.2854P]
where P = (Fo2 + 2Fc2)/3
9657 reflections(Δ/σ)max = 0.014
554 parametersΔρmax = 0.76 e Å3
3 restraintsΔρmin = 0.65 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)
Cd10.286318 (11)0.391949 (11)0.260373 (8)0.02091 (4)
O10.33209 (13)0.58493 (12)0.24417 (10)0.0292 (3)
O20.44904 (14)0.66857 (12)0.29158 (11)0.0343 (3)
O30.42235 (13)0.19105 (12)0.26360 (11)0.0325 (3)
O40.60534 (17)0.06196 (15)0.30128 (14)0.0494 (4)
N10.18738 (14)0.29722 (13)0.42221 (10)0.0239 (3)
N20.08147 (14)0.50864 (12)0.29547 (10)0.0219 (3)
N30.15661 (14)0.29616 (12)0.21565 (10)0.0227 (3)
N40.28473 (14)0.48037 (13)0.09760 (10)0.0232 (3)
N50.48645 (14)0.36640 (13)0.29597 (10)0.0224 (3)
C10.23964 (19)0.19682 (16)0.48559 (13)0.0291 (4)
H1A0.32730.16110.46900.035*
C20.1723 (2)0.14079 (16)0.57570 (13)0.0324 (4)
H2A0.21370.06910.61880.039*
C30.0458 (2)0.19128 (16)0.60043 (13)0.0302 (4)
H3A0.00200.15400.66080.036*
C40.01318 (17)0.29908 (15)0.53586 (12)0.0242 (3)
C50.14265 (18)0.36027 (17)0.55890 (13)0.0286 (4)
H5A0.19310.32590.61880.034*
C60.19457 (17)0.46630 (17)0.49685 (13)0.0275 (3)
H6A0.28060.50550.51380.033*
C70.12065 (16)0.52011 (15)0.40541 (12)0.0230 (3)
C80.16934 (17)0.63205 (16)0.33910 (14)0.0282 (3)
H8A0.25500.67430.35300.034*
C90.09137 (18)0.67894 (16)0.25444 (14)0.0293 (4)
H9A0.12210.75450.20930.035*
C100.03378 (18)0.61445 (16)0.23530 (13)0.0264 (3)
H10A0.08700.64800.17660.032*
C110.00647 (16)0.46142 (14)0.38006 (11)0.0205 (3)
C120.06257 (16)0.34889 (14)0.44710 (11)0.0209 (3)
C130.09550 (18)0.20635 (16)0.27273 (13)0.0272 (3)
H13A0.09980.17620.33840.033*
C140.02489 (19)0.15398 (17)0.24042 (14)0.0308 (4)
H14A0.01790.09020.28360.037*
C150.01855 (18)0.19604 (16)0.14583 (14)0.0299 (4)
H15A0.02840.16140.12260.036*
C160.08236 (16)0.29113 (15)0.08331 (13)0.0238 (3)
C170.07997 (18)0.33902 (17)0.01663 (13)0.0293 (4)
H17A0.03460.30600.04240.035*
C180.14195 (18)0.43093 (17)0.07439 (13)0.0293 (4)
H18A0.13930.46180.14030.035*
C190.21175 (16)0.48251 (16)0.03758 (12)0.0244 (3)
C200.27499 (19)0.57982 (18)0.09557 (13)0.0308 (4)
H20A0.27190.61430.16150.037*
C210.3409 (2)0.62457 (18)0.05670 (13)0.0332 (4)
H21A0.38390.69020.09500.040*
C220.34385 (18)0.57191 (17)0.04043 (13)0.0288 (4)
H22A0.39030.60290.06700.035*
C230.21786 (15)0.43604 (14)0.05959 (12)0.0210 (3)
C240.15052 (15)0.33883 (14)0.12195 (12)0.0206 (3)
C250.51694 (17)0.45867 (16)0.30784 (12)0.0256 (3)
C260.62826 (19)0.44291 (19)0.34230 (15)0.0345 (4)
H26A0.64880.50940.35010.041*
C270.70828 (19)0.3296 (2)0.36502 (16)0.0367 (4)
H27A0.78360.31670.39000.044*
C280.67755 (18)0.23469 (18)0.35103 (14)0.0320 (4)
H28A0.73170.15620.36540.038*
C290.56562 (17)0.25717 (16)0.31547 (12)0.0252 (3)
C300.42502 (17)0.58099 (16)0.27872 (12)0.0251 (3)
C310.52945 (18)0.15999 (17)0.29266 (14)0.0295 (4)
O50.47513 (15)0.22726 (14)0.02951 (12)0.0420 (4)
O60.37609 (13)0.09504 (11)0.15643 (10)0.0273 (3)
H60.395 (3)0.128 (3)0.186 (2)0.050 (8)*
O70.09054 (19)0.13724 (16)0.01124 (15)0.0556 (5)
O80.11806 (17)0.13037 (15)0.14442 (13)0.0454 (4)
H80.170 (3)0.120 (3)0.170 (2)0.069 (10)*
N60.28149 (14)0.02533 (12)0.04976 (10)0.0237 (3)
C320.36116 (16)0.10425 (14)0.00444 (12)0.0239 (3)
C330.39883 (19)0.14491 (17)0.09342 (14)0.0326 (4)
H33A0.45380.20270.12350.039*
C340.3542 (2)0.0991 (2)0.14633 (15)0.0391 (5)
H34A0.38050.12320.21320.047*
C350.2714 (2)0.01831 (19)0.10069 (15)0.0373 (4)
H35A0.23910.01380.13530.045*
C360.23650 (18)0.01488 (16)0.00255 (14)0.0289 (4)
C370.41044 (17)0.14912 (15)0.06435 (14)0.0264 (3)
C380.1429 (2)0.09958 (18)0.05117 (17)0.0374 (4)
O1W0.4689 (3)0.3036 (4)0.5630 (2)0.1189 (14)
H1WA0.510 (6)0.327 (5)0.595 (4)0.178*
H1WB0.500 (6)0.2145 (18)0.585 (4)0.178*
O2W0.26472 (17)0.88095 (15)0.25841 (12)0.0389 (3)
H2WA0.297 (3)0.931 (3)0.225 (2)0.045 (8)*
H2WB0.318 (3)0.821 (3)0.267 (2)0.065 (10)*
O3W1.0603 (5)0.0639 (5)0.5253 (4)0.0864 (15)0.50
H3WA1.00000.00000.50000.130*
H3WB1.15860.07290.47700.130*0.50
O4W0.6981 (6)0.0491 (4)0.5985 (3)0.0810 (14)0.50
O5W0.8023 (5)0.0804 (4)0.5576 (3)0.0621 (10)0.50
O6W0.5441 (4)0.0768 (4)0.5463 (3)0.0655 (11)0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.01862 (6)0.02497 (6)0.02207 (6)0.00672 (4)0.00509 (4)0.00839 (4)
O10.0266 (6)0.0287 (6)0.0366 (7)0.0066 (5)0.0111 (5)0.0114 (5)
O20.0377 (8)0.0292 (6)0.0434 (8)0.0128 (6)0.0119 (6)0.0128 (6)
O30.0271 (7)0.0348 (7)0.0471 (8)0.0007 (5)0.0149 (6)0.0242 (6)
O40.0476 (9)0.0390 (8)0.0754 (12)0.0106 (7)0.0344 (9)0.0318 (8)
N10.0239 (7)0.0244 (6)0.0248 (7)0.0051 (5)0.0064 (5)0.0082 (5)
N20.0216 (7)0.0233 (6)0.0230 (6)0.0075 (5)0.0057 (5)0.0070 (5)
N30.0216 (7)0.0224 (6)0.0260 (7)0.0052 (5)0.0063 (5)0.0082 (5)
N40.0204 (7)0.0274 (7)0.0254 (7)0.0081 (5)0.0046 (5)0.0101 (5)
N50.0192 (6)0.0291 (7)0.0222 (6)0.0066 (5)0.0036 (5)0.0109 (5)
C10.0303 (9)0.0268 (8)0.0300 (9)0.0020 (7)0.0095 (7)0.0093 (7)
C20.0444 (11)0.0239 (8)0.0283 (8)0.0070 (7)0.0120 (8)0.0043 (7)
C30.0421 (11)0.0258 (8)0.0231 (8)0.0133 (7)0.0033 (7)0.0056 (6)
C40.0298 (9)0.0248 (7)0.0232 (7)0.0118 (6)0.0044 (6)0.0095 (6)
C50.0293 (9)0.0322 (9)0.0282 (8)0.0140 (7)0.0032 (7)0.0144 (7)
C60.0233 (8)0.0327 (8)0.0327 (9)0.0098 (7)0.0006 (7)0.0175 (7)
C70.0214 (8)0.0255 (7)0.0290 (8)0.0079 (6)0.0055 (6)0.0136 (6)
C80.0230 (8)0.0272 (8)0.0399 (9)0.0030 (6)0.0111 (7)0.0147 (7)
C90.0311 (9)0.0235 (8)0.0347 (9)0.0038 (7)0.0143 (7)0.0069 (7)
C100.0288 (9)0.0254 (8)0.0269 (8)0.0083 (7)0.0083 (7)0.0065 (6)
C110.0211 (7)0.0220 (7)0.0235 (7)0.0078 (6)0.0058 (6)0.0094 (6)
C120.0235 (8)0.0216 (7)0.0228 (7)0.0075 (6)0.0057 (6)0.0097 (6)
C130.0285 (9)0.0261 (8)0.0281 (8)0.0089 (7)0.0050 (7)0.0080 (6)
C140.0317 (9)0.0275 (8)0.0367 (9)0.0127 (7)0.0053 (7)0.0101 (7)
C150.0275 (9)0.0290 (8)0.0423 (10)0.0085 (7)0.0097 (7)0.0174 (7)
C160.0199 (7)0.0249 (7)0.0317 (8)0.0028 (6)0.0077 (6)0.0138 (6)
C170.0287 (9)0.0347 (9)0.0338 (9)0.0050 (7)0.0123 (7)0.0180 (7)
C180.0304 (9)0.0364 (9)0.0268 (8)0.0048 (7)0.0106 (7)0.0144 (7)
C190.0226 (8)0.0294 (8)0.0244 (8)0.0044 (6)0.0052 (6)0.0122 (6)
C200.0316 (9)0.0375 (9)0.0219 (8)0.0100 (8)0.0033 (7)0.0073 (7)
C210.0353 (10)0.0389 (10)0.0267 (8)0.0186 (8)0.0002 (7)0.0081 (7)
C220.0285 (9)0.0355 (9)0.0268 (8)0.0159 (7)0.0025 (7)0.0101 (7)
C230.0175 (7)0.0230 (7)0.0251 (7)0.0030 (6)0.0049 (6)0.0109 (6)
C240.0166 (7)0.0207 (7)0.0268 (7)0.0014 (5)0.0054 (6)0.0110 (6)
C250.0220 (8)0.0318 (8)0.0273 (8)0.0096 (6)0.0041 (6)0.0119 (7)
C260.0292 (9)0.0398 (10)0.0453 (11)0.0097 (8)0.0129 (8)0.0198 (8)
C270.0266 (9)0.0473 (11)0.0471 (11)0.0047 (8)0.0172 (8)0.0221 (9)
C280.0248 (9)0.0378 (9)0.0381 (10)0.0000 (7)0.0135 (7)0.0169 (8)
C290.0219 (8)0.0320 (8)0.0259 (8)0.0056 (6)0.0058 (6)0.0129 (6)
C300.0240 (8)0.0286 (8)0.0250 (8)0.0103 (6)0.0023 (6)0.0092 (6)
C310.0283 (9)0.0331 (9)0.0332 (9)0.0023 (7)0.0108 (7)0.0163 (7)
O50.0412 (8)0.0389 (8)0.0514 (9)0.0244 (7)0.0031 (7)0.0127 (7)
O60.0295 (6)0.0256 (6)0.0335 (6)0.0092 (5)0.0061 (5)0.0140 (5)
O70.0641 (12)0.0497 (9)0.0770 (13)0.0206 (8)0.0324 (10)0.0273 (9)
O80.0485 (9)0.0433 (8)0.0515 (9)0.0272 (7)0.0154 (8)0.0067 (7)
N60.0240 (7)0.0203 (6)0.0295 (7)0.0038 (5)0.0074 (6)0.0101 (5)
C320.0202 (8)0.0193 (7)0.0303 (8)0.0005 (6)0.0046 (6)0.0086 (6)
C330.0258 (9)0.0301 (9)0.0320 (9)0.0007 (7)0.0023 (7)0.0058 (7)
C340.0363 (11)0.0446 (11)0.0288 (9)0.0072 (9)0.0084 (8)0.0131 (8)
C350.0395 (11)0.0390 (10)0.0385 (10)0.0062 (8)0.0175 (9)0.0211 (8)
C360.0289 (9)0.0251 (8)0.0384 (9)0.0007 (7)0.0136 (7)0.0151 (7)
C370.0205 (8)0.0218 (7)0.0382 (9)0.0048 (6)0.0038 (7)0.0121 (7)
C380.0387 (11)0.0277 (9)0.0551 (12)0.0070 (8)0.0203 (9)0.0157 (8)
O1W0.0567 (15)0.231 (4)0.089 (2)0.024 (2)0.0220 (14)0.106 (3)
O2W0.0426 (9)0.0269 (7)0.0418 (8)0.0127 (7)0.0075 (7)0.0018 (6)
O3W0.087 (4)0.098 (4)0.094 (4)0.046 (3)0.004 (3)0.048 (3)
O4W0.122 (5)0.066 (3)0.061 (3)0.028 (3)0.006 (3)0.027 (2)
O5W0.084 (3)0.053 (2)0.054 (2)0.019 (2)0.029 (2)0.0087 (17)
O6W0.062 (2)0.077 (3)0.0388 (18)0.010 (2)0.0090 (17)0.0017 (18)
Geometric parameters (Å, º) top
Cd1—N52.3080 (14)C17—C181.354 (3)
Cd1—N42.3356 (14)C17—H17A0.9500
Cd1—N22.3528 (15)C18—C191.438 (2)
Cd1—N12.4162 (15)C18—H18A0.9500
Cd1—N32.4262 (14)C19—C231.404 (2)
Cd1—O12.4313 (12)C19—C201.409 (2)
Cd1—O32.4700 (13)C20—C211.369 (3)
O1—C301.250 (2)C20—H20A0.9500
O2—C301.257 (2)C21—C221.397 (3)
O3—C311.274 (2)C21—H21A0.9500
O4—C311.230 (2)C22—H22A0.9500
N1—C11.328 (2)C23—C241.447 (2)
N1—C121.359 (2)C25—C261.393 (2)
N2—C101.324 (2)C25—C301.522 (3)
N2—C111.357 (2)C26—C271.380 (3)
N3—C131.329 (2)C26—H26A0.9500
N3—C241.356 (2)C27—C281.388 (3)
N4—C221.332 (2)C27—H27A0.9500
N4—C231.363 (2)C28—C291.391 (2)
N5—C251.339 (2)C28—H28A0.9500
N5—C291.339 (2)C29—C311.523 (2)
C1—C21.402 (3)O5—C371.210 (2)
C1—H1A0.9500O6—C371.321 (2)
C2—C31.370 (3)O6—H60.81 (3)
C2—H2A0.9500O7—C381.212 (2)
C3—C41.412 (2)O8—C381.319 (3)
C3—H3A0.9500O8—H80.82 (4)
C4—C121.410 (2)N6—C361.336 (2)
C4—C51.431 (3)N6—C321.338 (2)
C5—C61.354 (3)C32—C331.388 (3)
C5—H5A0.9500C32—C371.504 (2)
C6—C71.439 (2)C33—C341.390 (3)
C6—H6A0.9500C33—H33A0.9500
C7—C111.408 (2)C34—C351.378 (3)
C7—C81.413 (2)C34—H34A0.9500
C8—C91.372 (3)C35—C361.391 (3)
C8—H8A0.9500C35—H35A0.9500
C9—C101.397 (3)C36—C381.507 (3)
C9—H9A0.9500O1W—H1WA0.906 (19)
C10—H10A0.9500O1W—H1WB0.985 (19)
C11—C121.449 (2)O2W—H2WA0.74 (3)
C13—C141.403 (2)O2W—H2WB0.79 (4)
C13—H13A0.9500O3W—O5Wi1.726 (7)
C14—C151.370 (3)O3W—O3Wi1.799 (12)
C14—H14A0.9500O3W—H3WA0.8997
C15—C161.409 (2)O3W—H3WB1.1440
C15—H15A0.9500O4W—O5W1.234 (7)
C16—C241.410 (2)O5W—O3Wi1.726 (7)
C16—C171.436 (3)
N5—Cd1—N4112.20 (5)C13—C14—H14A120.4
N5—Cd1—N2134.15 (5)C14—C15—C16119.38 (16)
N4—Cd1—N291.68 (5)C14—C15—H15A120.3
N5—Cd1—N195.06 (5)C16—C15—H15A120.3
N4—Cd1—N1152.60 (5)C15—C16—C24117.71 (16)
N2—Cd1—N169.84 (5)C15—C16—C17122.16 (15)
N5—Cd1—N3143.10 (5)C24—C16—C17120.13 (15)
N4—Cd1—N370.38 (5)C18—C17—C16120.43 (15)
N2—Cd1—N380.83 (5)C18—C17—H17A119.8
N1—Cd1—N386.37 (5)C16—C17—H17A119.8
N5—Cd1—O168.51 (5)C17—C18—C19121.09 (16)
N4—Cd1—O184.32 (5)C17—C18—H18A119.5
N2—Cd1—O176.11 (5)C19—C18—H18A119.5
N1—Cd1—O1109.30 (5)C23—C19—C20117.80 (15)
N3—Cd1—O1145.06 (5)C23—C19—C18119.79 (15)
N5—Cd1—O367.63 (5)C20—C19—C18122.41 (16)
N4—Cd1—O399.04 (5)C21—C20—C19119.83 (16)
N2—Cd1—O3148.90 (5)C21—C20—H20A120.1
N1—Cd1—O388.55 (5)C19—C20—H20A120.1
N3—Cd1—O375.57 (4)C20—C21—C22118.73 (16)
O1—Cd1—O3133.73 (4)C20—C21—H21A120.6
C30—O1—Cd1117.46 (11)C22—C21—H21A120.6
C31—O3—Cd1118.61 (11)N4—C22—C21123.20 (16)
C1—N1—C12117.92 (15)N4—C22—H22A118.4
C1—N1—Cd1126.61 (12)C21—C22—H22A118.4
C12—N1—Cd1115.31 (10)N4—C23—C19122.00 (14)
C10—N2—C11118.70 (15)N4—C23—C24118.59 (14)
C10—N2—Cd1123.42 (12)C19—C23—C24119.41 (14)
C11—N2—Cd1117.79 (11)N3—C24—C16122.42 (14)
C13—N3—C24118.40 (14)N3—C24—C23118.44 (14)
C13—N3—Cd1126.67 (12)C16—C24—C23119.14 (15)
C24—N3—Cd1114.91 (10)N5—C25—C26121.36 (17)
C22—N4—C23118.43 (15)N5—C25—C30115.86 (14)
C22—N4—Cd1123.91 (11)C26—C25—C30122.76 (16)
C23—N4—Cd1117.66 (10)C27—C26—C25119.20 (17)
C25—N5—C29119.64 (15)C27—C26—H26A120.4
C25—N5—Cd1119.07 (12)C25—C26—H26A120.4
C29—N5—Cd1120.85 (11)C26—C27—C28119.28 (17)
N1—C1—C2123.47 (18)C26—C27—H27A120.4
N1—C1—H1A118.3C28—C27—H27A120.4
C2—C1—H1A118.3C27—C28—C29118.47 (18)
C3—C2—C1118.80 (17)C27—C28—H28A120.8
C3—C2—H2A120.6C29—C28—H28A120.8
C1—C2—H2A120.6N5—C29—C28122.02 (16)
C2—C3—C4119.70 (16)N5—C29—C31116.33 (15)
C2—C3—H3A120.1C28—C29—C31121.60 (16)
C4—C3—H3A120.1O1—C30—O2125.95 (17)
C12—C4—C3117.30 (16)O1—C30—C25116.71 (15)
C12—C4—C5120.00 (16)O2—C30—C25117.34 (16)
C3—C4—C5122.65 (16)O4—C31—O3126.22 (17)
C6—C5—C4121.19 (16)O4—C31—C29118.52 (17)
C6—C5—H5A119.4O3—C31—C29115.24 (16)
C4—C5—H5A119.4C37—O6—H6111 (2)
C5—C6—C7120.60 (17)C38—O8—H8117 (2)
C5—C6—H6A119.7C36—N6—C32117.78 (16)
C7—C6—H6A119.7N6—C32—C33122.97 (17)
C11—C7—C8117.60 (16)N6—C32—C37117.11 (15)
C11—C7—C6119.64 (16)C33—C32—C37119.91 (16)
C8—C7—C6122.75 (16)C32—C33—C34118.36 (18)
C9—C8—C7119.16 (17)C32—C33—H33A120.8
C9—C8—H8A120.4C34—C33—H33A120.8
C7—C8—H8A120.4C35—C34—C33119.30 (19)
C8—C9—C10119.33 (16)C35—C34—H34A120.4
C8—C9—H9A120.3C33—C34—H34A120.4
C10—C9—H9A120.3C34—C35—C36118.22 (19)
N2—C10—C9122.88 (17)C34—C35—H35A120.9
N2—C10—H10A118.6C36—C35—H35A120.9
C9—C10—H10A118.6N6—C36—C35123.32 (18)
N2—C11—C7122.31 (15)N6—C36—C38115.89 (17)
N2—C11—C12117.96 (15)C35—C36—C38120.79 (17)
C7—C11—C12119.69 (15)O5—C37—O6124.68 (18)
N1—C12—C4122.78 (15)O5—C37—C32121.91 (18)
N1—C12—C11118.33 (14)O6—C37—C32113.41 (14)
C4—C12—C11118.87 (15)O7—C38—O8120.6 (2)
N3—C13—C14122.97 (17)O7—C38—C36122.1 (2)
N3—C13—H13A118.5O8—C38—C36117.28 (16)
C14—C13—H13A118.5H1WA—O1W—H1WB102 (3)
C15—C14—C13119.12 (16)H2WA—O2W—H2WB107 (3)
C15—C14—H14A120.4H3WA—O3W—H3WB115.3
N5—Cd1—O1—C3013.56 (13)C8—C7—C11—C12177.57 (14)
N4—Cd1—O1—C30130.13 (14)C6—C7—C11—C121.4 (2)
N2—Cd1—O1—C30136.72 (14)C1—N1—C12—C41.3 (2)
N1—Cd1—O1—C3074.29 (14)Cd1—N1—C12—C4174.37 (11)
N3—Cd1—O1—C30173.13 (12)C1—N1—C12—C11177.28 (14)
O3—Cd1—O1—C3033.05 (16)Cd1—N1—C12—C117.07 (17)
N5—Cd1—O3—C317.73 (14)C3—C4—C12—N10.4 (2)
N4—Cd1—O3—C31118.11 (14)C5—C4—C12—N1177.85 (15)
N2—Cd1—O3—C31133.16 (14)C3—C4—C12—C11178.20 (14)
N1—Cd1—O3—C3188.35 (15)C5—C4—C12—C110.7 (2)
N3—Cd1—O3—C31174.97 (15)N2—C11—C12—N10.6 (2)
O1—Cd1—O3—C3127.34 (17)C7—C11—C12—N1177.13 (14)
N5—Cd1—N1—C141.99 (15)N2—C11—C12—C4179.22 (14)
N4—Cd1—N1—C1132.42 (15)C7—C11—C12—C41.5 (2)
N2—Cd1—N1—C1177.42 (15)C24—N3—C13—C140.1 (3)
N3—Cd1—N1—C1101.03 (14)Cd1—N3—C13—C14178.36 (14)
O1—Cd1—N1—C1110.97 (14)N3—C13—C14—C150.4 (3)
O3—Cd1—N1—C125.40 (14)C13—C14—C15—C160.3 (3)
N5—Cd1—N1—C12142.80 (11)C14—C15—C16—C240.0 (3)
N4—Cd1—N1—C1242.79 (17)C14—C15—C16—C17179.74 (18)
N2—Cd1—N1—C127.37 (10)C15—C16—C17—C18179.65 (18)
N3—Cd1—N1—C1274.18 (11)C24—C16—C17—C180.6 (3)
O1—Cd1—N1—C1273.82 (11)C16—C17—C18—C190.2 (3)
O3—Cd1—N1—C12149.81 (11)C17—C18—C19—C231.0 (3)
N5—Cd1—N2—C1099.20 (14)C17—C18—C19—C20178.68 (18)
N4—Cd1—N2—C1024.53 (13)C23—C19—C20—C210.9 (3)
N1—Cd1—N2—C10176.17 (14)C18—C19—C20—C21179.45 (19)
N3—Cd1—N2—C1094.35 (13)C19—C20—C21—C220.0 (3)
O1—Cd1—N2—C1059.20 (13)C23—N4—C22—C210.2 (3)
O3—Cd1—N2—C10135.19 (12)Cd1—N4—C22—C21179.37 (15)
N5—Cd1—N2—C1184.21 (12)C20—C21—C22—N40.4 (3)
N4—Cd1—N2—C11152.06 (11)C22—N4—C23—C191.2 (2)
N1—Cd1—N2—C117.24 (10)Cd1—N4—C23—C19179.57 (12)
N3—Cd1—N2—C1182.24 (11)C22—N4—C23—C24178.32 (16)
O1—Cd1—N2—C11124.21 (12)Cd1—N4—C23—C240.95 (19)
O3—Cd1—N2—C1141.40 (16)C20—C19—C23—N41.5 (3)
N5—Cd1—N3—C1378.27 (17)C18—C19—C23—N4178.80 (16)
N4—Cd1—N3—C13179.42 (16)C20—C19—C23—C24177.96 (16)
N2—Cd1—N3—C1385.47 (15)C18—C19—C23—C241.7 (2)
N1—Cd1—N3—C1315.32 (15)C13—N3—C24—C160.2 (2)
O1—Cd1—N3—C13134.49 (14)Cd1—N3—C24—C16178.22 (12)
O3—Cd1—N3—C1374.12 (15)C13—N3—C24—C23179.54 (15)
N5—Cd1—N3—C24100.02 (13)Cd1—N3—C24—C231.10 (18)
N4—Cd1—N3—C241.13 (11)C15—C16—C24—N30.3 (2)
N2—Cd1—N3—C2496.24 (12)C17—C16—C24—N3179.46 (16)
N1—Cd1—N3—C24166.39 (12)C15—C16—C24—C23179.60 (15)
O1—Cd1—N3—C2447.22 (15)C17—C16—C24—C230.1 (2)
O3—Cd1—N3—C24104.17 (12)N4—C23—C24—N30.1 (2)
N5—Cd1—N4—C2241.36 (16)C19—C23—C24—N3179.34 (15)
N2—Cd1—N4—C2298.50 (15)N4—C23—C24—C16179.20 (15)
N1—Cd1—N4—C22144.65 (14)C19—C23—C24—C161.3 (2)
N3—Cd1—N4—C22178.15 (16)C29—N5—C25—C261.5 (3)
O1—Cd1—N4—C2222.65 (15)Cd1—N5—C25—C26170.85 (14)
O3—Cd1—N4—C22110.79 (15)C29—N5—C25—C30176.74 (15)
N5—Cd1—N4—C23139.41 (12)Cd1—N5—C25—C3010.88 (19)
N2—Cd1—N4—C2380.72 (12)N5—C25—C26—C270.3 (3)
N1—Cd1—N4—C2334.58 (19)C30—C25—C26—C27178.44 (18)
N3—Cd1—N4—C231.08 (11)C25—C26—C27—C281.4 (3)
O1—Cd1—N4—C23156.58 (12)C26—C27—C28—C290.8 (3)
O3—Cd1—N4—C2369.98 (12)C25—N5—C29—C282.2 (3)
N4—Cd1—N5—C2586.32 (13)Cd1—N5—C29—C28170.01 (14)
N2—Cd1—N5—C2529.80 (15)C25—N5—C29—C31175.29 (15)
N1—Cd1—N5—C2596.45 (13)Cd1—N5—C29—C3112.5 (2)
N3—Cd1—N5—C25172.86 (11)C27—C28—C29—N51.1 (3)
O1—Cd1—N5—C2512.32 (12)C27—C28—C29—C31176.32 (18)
O3—Cd1—N5—C25177.21 (14)Cd1—O1—C30—O2166.95 (14)
N4—Cd1—N5—C29101.40 (13)Cd1—O1—C30—C2513.0 (2)
N2—Cd1—N5—C29142.48 (12)N5—C25—C30—O11.9 (2)
N1—Cd1—N5—C2975.83 (13)C26—C25—C30—O1176.33 (18)
N3—Cd1—N5—C2914.86 (17)N5—C25—C30—O2177.99 (16)
O1—Cd1—N5—C29175.40 (14)C26—C25—C30—O23.8 (3)
O3—Cd1—N5—C2910.51 (12)Cd1—O3—C31—O4177.47 (18)
C12—N1—C1—C21.0 (3)Cd1—O3—C31—C294.4 (2)
Cd1—N1—C1—C2174.06 (13)N5—C29—C31—O4173.49 (19)
N1—C1—C2—C30.1 (3)C28—C29—C31—O44.0 (3)
C1—C2—C3—C41.1 (3)N5—C29—C31—O34.8 (2)
C2—C3—C4—C120.8 (2)C28—C29—C31—O3177.72 (18)
C2—C3—C4—C5176.58 (17)C36—N6—C32—C330.3 (2)
C12—C4—C5—C60.2 (2)C36—N6—C32—C37179.71 (15)
C3—C4—C5—C6177.14 (17)N6—C32—C33—C341.7 (3)
C4—C5—C6—C70.3 (3)C37—C32—C33—C34178.31 (17)
C5—C6—C7—C110.5 (2)C32—C33—C34—C352.0 (3)
C5—C6—C7—C8178.43 (16)C33—C34—C35—C360.5 (3)
C11—C7—C8—C90.7 (2)C32—N6—C36—C352.0 (3)
C6—C7—C8—C9178.18 (16)C32—N6—C36—C38177.60 (16)
C7—C8—C9—C100.7 (3)C34—C35—C36—N61.6 (3)
C11—N2—C10—C91.0 (2)C34—C35—C36—C38177.97 (18)
Cd1—N2—C10—C9175.53 (13)N6—C32—C37—O5174.44 (17)
C8—C9—C10—N20.2 (3)C33—C32—C37—O55.6 (3)
C10—N2—C11—C70.9 (2)N6—C32—C37—O65.6 (2)
Cd1—N2—C11—C7175.83 (11)C33—C32—C37—O6174.38 (16)
C10—N2—C11—C12176.74 (14)N6—C36—C38—O7176.2 (2)
Cd1—N2—C11—C126.51 (17)C35—C36—C38—O73.4 (3)
C8—C7—C11—N20.1 (2)N6—C36—C38—O82.8 (3)
C6—C7—C11—N2179.01 (14)C35—C36—C38—O8177.61 (19)
Symmetry code: (i) x+2, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O2ii0.91 (7)1.95 (6)2.797 (4)155 (6)
O1W—H1WB···O4W0.99 (4)2.51 (5)3.357 (7)144 (5)
O1W—H1WB···O6W0.99 (4)1.89 (3)2.738 (7)143 (5)
O2W—H2WA···O6iii0.74 (3)2.16 (3)2.880 (2)166 (3)
O2W—H2WA···N6iii0.74 (3)2.54 (3)3.013 (2)124 (3)
O2W—H2WB···O20.79 (4)1.98 (4)2.762 (2)179 (4)
O3W—H3WA···O5W0.902.222.916 (8)134
O6—H6···O30.81 (3)1.77 (3)2.575 (2)173 (3)
O8—H8···O2Wiv0.83 (3)1.93 (3)2.741 (3)165 (3)
O8—H8···N60.83 (3)2.35 (3)2.696 (2)105 (2)
C2—H2A···O4v0.952.453.337 (3)155
C8—H8A···O1Wvi0.952.363.251 (4)155
C13—H13A···O3Wv0.952.563.220 (6)127
C15—H15A···O7vii0.952.493.346 (3)151
C17—H17A···O7vii0.952.593.427 (3)147
C22—H22A···O10.952.593.193 (2)122
C33—H33A···O2viii0.952.593.373 (3)140
Symmetry codes: (ii) x+1, y+1, z+1; (iii) x, y+1, z; (iv) x, y1, z; (v) x+1, y, z+1; (vi) x, y+1, z+1; (vii) x, y, z; (viii) x+1, y+1, z.
 

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