Aqua­bis(benzimidazole-κN)bis­(4-formyl­benzoato)-κO;κ²O,O′-cadmium(II) tetra­hydrate

The distorted octa­hedral coordination of the Cd^II atom in the title complex, [Cd(C₈H₅O₃)₂(C₇H₆N₂)₂(H₂O)]·4H₂O, is formed by four O atoms (two from a chelating carboxyl­ate group, one from a unidentate carboxyl­ate group and one from a water ligand) and two N atoms (from two N-heterocycles); the N atoms are trans to each other. In the crystal structure, mol­ecules are linked into a three-dimensional network by inter­molecular hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.008 Å
• R factor = 0.048
• wR factor = 0.171
• Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.459     0.871
            Tmin(prime) and Tmax expected:      0.748     0.868
            RR(prime) =      0.611
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.61
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2W2   ..  H3W1    ..       2.09 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D       H3W1   ..  H4W2    ..       1.93 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor       O3W    -   H3W2   ...          ?
PLAT420_ALERT_2_B D-H Without Acceptor       O4W    -   H4W2   ...          ?

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    -   O1      ..       8.06 su
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5
              H2 O

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K

   0 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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

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Computing details

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2006).

Aqua(benzimidazole-κN)bis(4-formylbenzoato)-κO;κ²O,O'-cadmium(II) tetrahydrate

Crystal data

[Cd(C8H5O3)2(C7H6N2)2(H2O)]·4H2OO	Z = 2
Mr = 737.00	F(000) = 752
Triclinic, P1	Dx = 1.528 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 11.294 (2) Å	Cell parameters from 4199 reflections
b = 12.656 (2) Å	θ = 3.3–27.5°
c = 12.936 (3) Å	µ = 0.75 mm^−1
α = 73.024 (3)°	T = 293 K
β = 69.403 (3)°	Prism, colorless
γ = 70.883 (3)°	0.38 × 0.28 × 0.19 mm
V = 1602.4 (5) Å^3

Data collection

Rigaku R-AXIS RAPID IP diffractometer	7219 independent reflections
Radiation source: fine-focus sealed tube	5767 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.035
ω scans	θmax = 27.5°, θmin = 3.3°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −14→14
Tmin = 0.459, Tmax = 0.871	k = −16→16
15576 measured reflections	l = −16→16

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.048	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.171	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.1099P)^2 + 0.2597P] where P = (Fo^2 + 2Fc^2)/3
7219 reflections	(Δ/σ)max = 0.001
415 parameters	Δρmax = 0.86 e Å^−3
0 restraints	Δρmin = −0.78 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.65383 (3)	0.66426 (2)	0.42960 (2)	0.03970 (13)
O1	0.8588 (3)	0.7435 (3)	0.3591 (3)	0.0498 (7)
O2	0.7600 (3)	0.7328 (3)	0.2432 (3)	0.0507 (8)
O3	1.3165 (5)	0.9626 (5)	−0.1295 (5)	0.1030 (18)
O4	0.5538 (3)	0.5942 (3)	0.6103 (3)	0.0474 (7)
O5	0.6127 (3)	0.7342 (3)	0.6333 (3)	0.0503 (8)
O6	0.2582 (4)	0.6044 (4)	1.2127 (3)	0.0680 (10)
O1w	0.5222 (4)	0.5989 (3)	0.3730 (4)	0.0656 (10)
H1w1	0.5116	0.5331	0.3790	0.079*
H1w2	0.4641	0.6494	0.3450	0.079*
O2w	0.3763 (5)	0.7528 (5)	0.2414 (5)	0.0895 (15)
H2w1	0.3434	0.7445	0.1948	0.107*
H2w2	0.3388	0.8195	0.2566	0.107*
O3w	0.2231 (6)	0.9684 (6)	0.2692 (5)	0.1092 (19)
H3w1	0.2823	0.9976	0.2175	0.131*
H3w2	0.2167	0.9816	0.3319	0.131*
O4w	0.4000 (7)	1.0821 (6)	0.1174 (7)	0.130 (2)
H4w1	0.3678	1.1092	0.0608	0.156*
H4w2	0.4483	1.0147	0.1108	0.156*
O5w	0.3832 (8)	1.2147 (11)	−0.0876 (6)	0.195 (5)
H5w1	0.3384	1.2702	−0.1248	0.233*
H5w2	0.4420	1.1735	−0.1330	0.233*
N1	0.8165 (4)	0.4945 (3)	0.4316 (3)	0.0446 (8)
N2	0.9802 (4)	0.3668 (3)	0.4911 (4)	0.0519 (9)
H2n	1.0253	0.3259	0.5358	0.062*
N3	0.5003 (4)	0.8371 (3)	0.4234 (3)	0.0416 (8)
N4	0.4254 (4)	1.0246 (3)	0.4052 (3)	0.0474 (9)
H4n	0.4245	1.0950	0.3834	0.057*
C1	0.8519 (4)	0.7550 (3)	0.2615 (4)	0.0404 (9)
C2	0.9545 (4)	0.7967 (3)	0.1599 (4)	0.0403 (9)
C3	1.0409 (5)	0.8460 (4)	0.1721 (4)	0.0493 (10)
H3	1.0372	0.8514	0.2434	0.059*
C4	1.1328 (5)	0.8871 (4)	0.0777 (5)	0.0548 (12)
H4	1.1898	0.9212	0.0857	0.066*
C5	1.1396 (5)	0.8776 (4)	−0.0270 (5)	0.0547 (12)
C6	1.0549 (5)	0.8273 (5)	−0.0401 (4)	0.0595 (13)
H6	1.0607	0.8201	−0.1113	0.071*
C7	0.9620 (5)	0.7881 (4)	0.0533 (4)	0.0514 (11)
H7	0.9040	0.7557	0.0446	0.062*
C8	1.2390 (6)	0.9216 (5)	−0.1300 (6)	0.0737 (17)
H8	1.2380	0.9152	−0.1995	0.088*
C9	0.5527 (4)	0.6576 (3)	0.6710 (4)	0.0375 (8)
C10	0.4739 (4)	0.6380 (3)	0.7923 (3)	0.0388 (8)
C11	0.3838 (5)	0.5721 (5)	0.8286 (4)	0.0551 (12)
H11	0.3716	0.5410	0.7774	0.066*
C12	0.3123 (5)	0.5529 (5)	0.9410 (4)	0.0572 (12)
H12	0.2511	0.5101	0.9644	0.069*
C13	0.3308 (5)	0.5964 (4)	1.0183 (4)	0.0458 (10)
C14	0.4216 (5)	0.6624 (4)	0.9816 (4)	0.0509 (11)
H14	0.4349	0.6922	1.0331	0.061*
C15	0.4913 (5)	0.6835 (4)	0.8697 (4)	0.0463 (10)
H15	0.5504	0.7284	0.8460	0.056*
C16	0.2534 (5)	0.5728 (5)	1.1358 (4)	0.0564 (12)
H16	0.1946	0.5290	1.1526	0.068*
C17	0.9068 (4)	0.4461 (4)	0.3419 (4)	0.0406 (9)
C18	0.9032 (5)	0.4652 (4)	0.2311 (4)	0.0460 (10)
H18	0.8348	0.5181	0.2057	0.055*
C19	1.0079 (5)	0.4004 (5)	0.1605 (4)	0.0545 (11)
H19	1.0087	0.4106	0.0862	0.065*
C20	1.1099 (5)	0.3224 (5)	0.1966 (5)	0.0599 (13)
H20	1.1772	0.2814	0.1460	0.072*
C21	1.1155 (5)	0.3029 (4)	0.3057 (5)	0.0556 (12)
H21	1.1850	0.2505	0.3299	0.067*
C22	1.0103 (5)	0.3666 (4)	0.3780 (4)	0.0443 (9)
C23	0.8653 (5)	0.4447 (4)	0.5166 (4)	0.0506 (11)
H23	0.8244	0.4614	0.5882	0.061*
C24	0.3697 (4)	0.8612 (4)	0.4890 (4)	0.0390 (9)
C25	0.2901 (5)	0.7895 (4)	0.5555 (4)	0.0503 (11)
H25	0.3208	0.7108	0.5621	0.060*
C26	0.1642 (5)	0.8379 (5)	0.6116 (5)	0.0623 (14)
H26	0.1092	0.7911	0.6574	0.075*
C27	0.1169 (5)	0.9571 (5)	0.6010 (6)	0.0670 (15)
H27	0.0306	0.9877	0.6386	0.080*
C28	0.1955 (5)	1.0288 (4)	0.5365 (5)	0.0588 (13)
H28	0.1653	1.1074	0.5312	0.071*
C29	0.3227 (4)	0.9791 (3)	0.4792 (4)	0.0413 (9)
C30	0.5257 (5)	0.9373 (4)	0.3748 (4)	0.0472 (10)
H30	0.6056	0.9463	0.3242	0.057*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0415 (2)	0.03776 (19)	0.03156 (19)	−0.01075 (13)	−0.00050 (12)	−0.00613 (12)
O1	0.060 (2)	0.0513 (17)	0.0343 (17)	−0.0170 (16)	−0.0069 (14)	−0.0078 (13)
O2	0.0462 (17)	0.0580 (19)	0.0396 (18)	−0.0199 (15)	−0.0051 (14)	0.0013 (14)
O3	0.079 (3)	0.101 (4)	0.096 (4)	−0.042 (3)	0.003 (3)	0.015 (3)
O4	0.065 (2)	0.0426 (15)	0.0295 (15)	−0.0195 (15)	0.0003 (14)	−0.0088 (12)
O5	0.0547 (19)	0.0501 (18)	0.0449 (18)	−0.0238 (16)	−0.0071 (15)	−0.0043 (14)
O6	0.079 (3)	0.079 (3)	0.038 (2)	−0.018 (2)	−0.0044 (18)	−0.0193 (18)
O1w	0.084 (3)	0.0485 (19)	0.082 (3)	−0.0243 (19)	−0.038 (2)	−0.0119 (18)
O2w	0.099 (4)	0.097 (3)	0.094 (4)	−0.028 (3)	−0.050 (3)	−0.018 (3)
O3w	0.099 (4)	0.147 (5)	0.102 (4)	−0.026 (4)	−0.035 (3)	−0.053 (4)
O4w	0.114 (5)	0.134 (5)	0.134 (6)	−0.015 (4)	−0.041 (4)	−0.024 (5)
O5w	0.155 (7)	0.370 (14)	0.090 (5)	−0.150 (9)	−0.060 (5)	0.036 (7)
N1	0.049 (2)	0.0395 (18)	0.0351 (19)	−0.0071 (16)	−0.0048 (16)	−0.0065 (15)
N2	0.061 (2)	0.047 (2)	0.049 (2)	−0.0102 (19)	−0.025 (2)	−0.0039 (17)
N3	0.0431 (19)	0.0352 (16)	0.040 (2)	−0.0111 (15)	−0.0036 (15)	−0.0062 (14)
N4	0.062 (2)	0.0333 (17)	0.046 (2)	−0.0169 (17)	−0.0151 (18)	−0.0029 (15)
C1	0.038 (2)	0.0343 (19)	0.037 (2)	−0.0078 (17)	0.0003 (17)	−0.0061 (16)
C2	0.040 (2)	0.038 (2)	0.034 (2)	−0.0095 (17)	−0.0021 (17)	−0.0049 (16)
C3	0.049 (2)	0.050 (2)	0.045 (3)	−0.014 (2)	−0.011 (2)	−0.005 (2)
C4	0.044 (2)	0.047 (2)	0.063 (3)	−0.014 (2)	−0.011 (2)	0.002 (2)
C5	0.044 (2)	0.047 (2)	0.052 (3)	−0.008 (2)	0.000 (2)	0.000 (2)
C6	0.060 (3)	0.066 (3)	0.036 (3)	−0.010 (3)	0.001 (2)	−0.010 (2)
C7	0.054 (3)	0.061 (3)	0.038 (2)	−0.025 (2)	−0.002 (2)	−0.011 (2)
C8	0.055 (3)	0.070 (4)	0.067 (4)	−0.019 (3)	0.001 (3)	0.007 (3)
C9	0.036 (2)	0.0349 (19)	0.034 (2)	−0.0073 (16)	−0.0055 (16)	−0.0032 (15)
C10	0.043 (2)	0.0372 (19)	0.031 (2)	−0.0087 (17)	−0.0060 (17)	−0.0069 (16)
C11	0.063 (3)	0.072 (3)	0.039 (2)	−0.034 (3)	−0.002 (2)	−0.019 (2)
C12	0.064 (3)	0.066 (3)	0.044 (3)	−0.035 (3)	0.001 (2)	−0.013 (2)
C13	0.047 (2)	0.042 (2)	0.037 (2)	−0.0051 (19)	−0.0025 (19)	−0.0094 (18)
C14	0.058 (3)	0.058 (3)	0.040 (3)	−0.012 (2)	−0.010 (2)	−0.022 (2)
C15	0.055 (3)	0.047 (2)	0.040 (2)	−0.019 (2)	−0.009 (2)	−0.0125 (19)
C16	0.062 (3)	0.059 (3)	0.039 (3)	−0.017 (2)	0.001 (2)	−0.013 (2)
C17	0.043 (2)	0.038 (2)	0.037 (2)	−0.0123 (18)	−0.0063 (17)	−0.0052 (16)
C18	0.055 (3)	0.044 (2)	0.040 (2)	−0.013 (2)	−0.015 (2)	−0.0076 (18)
C19	0.064 (3)	0.060 (3)	0.040 (3)	−0.019 (2)	−0.007 (2)	−0.015 (2)
C20	0.050 (3)	0.059 (3)	0.058 (3)	−0.011 (2)	0.006 (2)	−0.025 (2)
C21	0.044 (2)	0.053 (3)	0.061 (3)	−0.005 (2)	−0.010 (2)	−0.013 (2)
C22	0.047 (2)	0.042 (2)	0.043 (2)	−0.0151 (19)	−0.0102 (19)	−0.0063 (18)
C23	0.066 (3)	0.045 (2)	0.037 (2)	−0.014 (2)	−0.013 (2)	−0.0049 (19)
C24	0.039 (2)	0.039 (2)	0.039 (2)	−0.0095 (17)	−0.0075 (17)	−0.0130 (17)
C25	0.049 (2)	0.044 (2)	0.056 (3)	−0.019 (2)	−0.002 (2)	−0.014 (2)
C26	0.051 (3)	0.066 (3)	0.068 (4)	−0.025 (2)	0.004 (3)	−0.024 (3)
C27	0.043 (3)	0.077 (4)	0.076 (4)	−0.007 (3)	−0.002 (3)	−0.035 (3)
C28	0.056 (3)	0.047 (3)	0.069 (4)	0.004 (2)	−0.016 (3)	−0.026 (2)
C29	0.048 (2)	0.036 (2)	0.042 (2)	−0.0078 (18)	−0.0156 (19)	−0.0111 (17)
C30	0.050 (2)	0.048 (2)	0.039 (2)	−0.019 (2)	−0.0055 (19)	−0.0038 (19)

Geometric parameters (Å, º)

Cd1—O1	2.588 (3)	C5—C8	1.506 (7)
Cd1—O2	2.331 (3)	C6—C7	1.380 (7)
Cd1—O4	2.261 (3)	C6—H6	0.9300
Cd1—O1w	2.314 (3)	C7—H7	0.9300
Cd1—N1	2.325 (4)	C8—H8	0.9300
Cd1—N3	2.304 (4)	C9—C10	1.500 (6)
O1—C1	1.256 (6)	C10—C15	1.387 (6)
O2—C1	1.272 (5)	C10—C11	1.394 (6)
O3—C8	1.157 (8)	C11—C12	1.386 (7)
O4—C9	1.271 (5)	C11—H11	0.9300
O5—C9	1.249 (5)	C12—C13	1.375 (7)
O6—C16	1.199 (6)	C12—H12	0.9300
O1w—H1w1	0.86	C13—C14	1.401 (7)
O1w—H1w2	0.85	C13—C16	1.461 (7)
O2w—H2w1	0.86	C14—C15	1.377 (7)
O2w—H2w2	0.86	C14—H14	0.9300
O3w—H3w1	0.86	C15—H15	0.9300
O3w—H3w2	0.85	C16—H16	0.9300
O4w—H4w1	0.86	C17—C22	1.392 (7)
O4w—H4w2	0.86	C17—C18	1.395 (6)
O5w—H5w1	0.85	C18—C19	1.395 (7)
O5w—H5w2	0.86	C18—H18	0.9300
N1—C23	1.306 (6)	C19—C20	1.372 (8)
N1—C17	1.391 (6)	C19—H19	0.9300
N2—C23	1.347 (7)	C20—C21	1.381 (8)
N2—C22	1.382 (6)	C20—H20	0.9300
N2—H2n	0.8500	C21—C22	1.402 (7)
N3—C30	1.315 (6)	C21—H21	0.9300
N3—C24	1.402 (5)	C23—H23	0.9300
N4—C30	1.335 (6)	C24—C25	1.381 (6)
N4—C29	1.388 (6)	C24—C29	1.393 (6)
N4—H4n	0.8500	C25—C26	1.374 (7)
C1—C2	1.507 (6)	C25—H25	0.9300
C2—C7	1.387 (6)	C26—C27	1.409 (8)
C2—C3	1.389 (6)	C26—H26	0.9300
C3—C4	1.390 (7)	C27—C28	1.368 (8)
C3—H3	0.9300	C27—H27	0.9300
C4—C5	1.368 (8)	C28—C29	1.393 (7)
C4—H4	0.9300	C28—H28	0.9300
C5—C6	1.387 (8)	C30—H30	0.9300
O1—Cd1—O2	53.3 (1)	C15—C10—C11	119.3 (4)
O1—Cd1—O4	126.6 (1)	C15—C10—C9	120.5 (4)
O1—Cd1—O1w	143.8 (1)	C11—C10—C9	120.2 (4)
O1—Cd1—N1	79.8 (1)	C12—C11—C10	120.1 (4)
O1—Cd1—N3	97.5 (1)	C12—C11—H11	120.0
O2—Cd1—O4	178.8 (1)	C10—C11—H11	120.0
O2—Cd1—O1w	91.4 (1)	C13—C12—C11	120.8 (5)
O2—Cd1—N1	90.8 (1)	C13—C12—H12	119.6
O2—Cd1—N3	87.3 (1)	C11—C12—H12	119.6
O4—Cd1—O1w	88.6 (1)	C12—C13—C14	119.0 (4)
O4—Cd1—N1	88.1 (1)	C12—C13—C16	118.4 (5)
O4—Cd1—N3	93.9 (1)	C14—C13—C16	122.6 (4)
O1w—Cd1—N1	94.9 (1)	C15—C14—C13	120.5 (4)
O1w—Cd1—N3	87.1 (1)	C15—C14—H14	119.7
N1—Cd1—N3	177.3 (1)	C13—C14—H14	119.7
C1—O1—Cd1	86.3 (3)	C14—C15—C10	120.3 (4)
C1—O2—Cd1	97.8 (3)	C14—C15—H15	119.9
C9—O4—Cd1	107.6 (2)	C10—C15—H15	119.9
Cd1—O1w—H1w1	134.8	O6—C16—C13	126.4 (5)
Cd1—O1w—H1w2	116.8	O6—C16—H16	116.8
H1w1—O1w—H1w2	108.0	C13—C16—H16	116.8
H2w1—O2w—H2w2	108.2	N1—C17—C22	109.4 (4)
H3w1—O3w—H3w2	109.2	N1—C17—C18	129.7 (4)
H4w1—O4w—H4w2	107.4	C22—C17—C18	120.8 (4)
H5w1—O5w—H5w2	108.8	C19—C18—C17	116.3 (4)
C23—N1—C17	104.8 (4)	C19—C18—H18	121.8
C23—N1—Cd1	122.9 (3)	C17—C18—H18	121.8
C17—N1—Cd1	129.5 (3)	C20—C19—C18	122.6 (5)
C23—N2—C22	106.6 (4)	C20—C19—H19	118.7
C23—N2—H2n	126.7	C18—C19—H19	118.7
C22—N2—H2n	126.7	C19—C20—C21	121.9 (5)
C30—N3—C24	105.2 (4)	C19—C20—H20	119.0
C30—N3—Cd1	125.4 (3)	C21—C20—H20	119.0
C24—N3—Cd1	127.9 (3)	C20—C21—C22	116.2 (5)
C30—N4—C29	107.2 (4)	C20—C21—H21	121.9
C30—N4—H4n	126.4	C22—C21—H21	121.9
C29—N4—H4n	126.4	N2—C22—C17	105.4 (4)
O1—C1—O2	122.5 (4)	N2—C22—C21	132.4 (5)
O1—C1—C2	120.5 (4)	C17—C22—C21	122.2 (4)
O2—C1—C2	117.0 (4)	N1—C23—N2	113.8 (4)
C7—C2—C3	119.4 (4)	N1—C23—H23	123.1
C7—C2—C1	120.3 (4)	N2—C23—H23	123.1
C3—C2—C1	120.3 (4)	C25—C24—C29	120.6 (4)
C2—C3—C4	120.0 (5)	C25—C24—N3	130.8 (4)
C2—C3—H3	120.0	C29—C24—N3	108.6 (4)
C4—C3—H3	120.0	C26—C25—C24	118.0 (4)
C5—C4—C3	120.1 (5)	C26—C25—H25	121.0
C5—C4—H4	120.0	C24—C25—H25	121.0
C3—C4—H4	120.0	C25—C26—C27	121.2 (5)
C4—C5—C6	120.5 (5)	C25—C26—H26	119.4
C4—C5—C8	120.6 (5)	C27—C26—H26	119.4
C6—C5—C8	118.9 (5)	C28—C27—C26	121.3 (5)
C7—C6—C5	119.6 (5)	C28—C27—H27	119.4
C7—C6—H6	120.2	C26—C27—H27	119.4
C5—C6—H6	120.2	C27—C28—C29	117.2 (4)
C6—C7—C2	120.5 (5)	C27—C28—H28	121.4
C6—C7—H7	119.8	C29—C28—H28	121.4
C2—C7—H7	119.8	N4—C29—C28	132.6 (4)
O3—C8—C5	125.2 (7)	N4—C29—C24	105.6 (4)
O3—C8—H8	117.4	C28—C29—C24	121.7 (4)
C5—C8—H8	117.4	N3—C30—N4	113.4 (4)
O5—C9—O4	122.7 (4)	N3—C30—H30	123.3
O5—C9—C10	120.1 (4)	N4—C30—H30	123.3
O4—C9—C10	117.1 (3)
O4—Cd1—O1—C1	176.6 (2)	O4—C9—C10—C11	−14.1 (6)
N3—Cd1—O1—C1	−82.9 (3)	C15—C10—C11—C12	0.3 (8)
O1w—Cd1—O1—C1	12.4 (3)	C9—C10—C11—C12	179.2 (5)
N1—Cd1—O1—C1	96.7 (3)	C10—C11—C12—C13	−1.3 (9)
O2—Cd1—O1—C1	−1.9 (2)	C11—C12—C13—C14	1.2 (8)
N3—Cd1—O2—C1	103.3 (3)	C11—C12—C13—C16	−179.6 (5)
O1w—Cd1—O2—C1	−169.7 (3)	C12—C13—C14—C15	0.0 (7)
N1—Cd1—O2—C1	−74.8 (3)	C16—C13—C14—C15	−179.3 (5)
O1—Cd1—O2—C1	1.9 (2)	C13—C14—C15—C10	−1.0 (7)
N3—Cd1—O4—C9	−61.8 (3)	C11—C10—C15—C14	0.9 (7)
O1w—Cd1—O4—C9	−148.8 (3)	C9—C10—C15—C14	−178.1 (4)
N1—Cd1—O4—C9	116.3 (3)	C12—C13—C16—O6	180.0 (6)
O1—Cd1—O4—C9	40.4 (3)	C14—C13—C16—O6	−0.8 (9)
O4—Cd1—N1—C23	−42.4 (4)	C23—N1—C17—C22	−0.3 (5)
O1w—Cd1—N1—C23	−130.8 (4)	Cd1—N1—C17—C22	160.6 (3)
O2—Cd1—N1—C23	137.7 (4)	C23—N1—C17—C18	178.1 (5)
O1—Cd1—N1—C23	85.3 (4)	Cd1—N1—C17—C18	−21.0 (7)
O4—Cd1—N1—C17	159.7 (4)	N1—C17—C18—C19	−178.2 (4)
O1w—Cd1—N1—C17	71.4 (4)	C22—C17—C18—C19	0.1 (6)
O2—Cd1—N1—C17	−20.1 (4)	C17—C18—C19—C20	−0.3 (7)
O1—Cd1—N1—C17	−72.5 (4)	C18—C19—C20—C21	−0.1 (8)
O4—Cd1—N3—C30	139.5 (4)	C19—C20—C21—C22	0.6 (8)
O1w—Cd1—N3—C30	−132.2 (4)	C23—N2—C22—C17	−0.8 (5)
O2—Cd1—N3—C30	−40.6 (4)	C23—N2—C22—C21	−179.0 (5)
O1—Cd1—N3—C30	11.7 (4)	N1—C17—C22—N2	0.7 (5)
O4—Cd1—N3—C24	−24.7 (4)	C18—C17—C22—N2	−177.9 (4)
O1w—Cd1—N3—C24	63.6 (4)	N1—C17—C22—C21	179.1 (4)
O2—Cd1—N3—C24	155.1 (4)	C18—C17—C22—C21	0.5 (7)
O1—Cd1—N3—C24	−152.5 (3)	C20—C21—C22—N2	177.0 (5)
Cd1—O1—C1—O2	3.4 (4)	C20—C21—C22—C17	−0.8 (7)
Cd1—O1—C1—C2	−176.7 (3)	C17—N1—C23—N2	−0.3 (5)
Cd1—O2—C1—O1	−3.8 (4)	Cd1—N1—C23—N2	−162.7 (3)
Cd1—O2—C1—C2	176.3 (3)	C22—N2—C23—N1	0.7 (6)
O1—C1—C2—C7	167.2 (4)	C30—N3—C24—C25	178.0 (5)
O2—C1—C2—C7	−12.9 (6)	Cd1—N3—C24—C25	−15.3 (7)
O1—C1—C2—C3	−14.0 (6)	C30—N3—C24—C29	−2.2 (5)
O2—C1—C2—C3	165.9 (4)	Cd1—N3—C24—C29	164.6 (3)
C7—C2—C3—C4	0.6 (7)	C29—C24—C25—C26	−0.2 (7)
C1—C2—C3—C4	−178.2 (4)	N3—C24—C25—C26	179.6 (5)
C2—C3—C4—C5	−1.0 (7)	C24—C25—C26—C27	0.6 (9)
C3—C4—C5—C6	0.2 (8)	C25—C26—C27—C28	−1.5 (10)
C3—C4—C5—C8	−179.9 (5)	C26—C27—C28—C29	1.9 (9)
C4—C5—C6—C7	0.9 (8)	C30—N4—C29—C28	−179.5 (5)
C8—C5—C6—C7	−179.0 (5)	C30—N4—C29—C24	−0.2 (5)
C5—C6—C7—C2	−1.2 (8)	C27—C28—C29—N4	177.7 (5)
C3—C2—C7—C6	0.5 (7)	C27—C28—C29—C24	−1.6 (8)
C1—C2—C7—C6	179.3 (4)	C25—C24—C29—N4	−178.7 (4)
C4—C5—C8—O3	1.9 (9)	N3—C24—C29—N4	1.5 (5)
C6—C5—C8—O3	−178.1 (6)	C25—C24—C29—C28	0.7 (7)
Cd1—O4—C9—O5	−8.1 (5)	N3—C24—C29—C28	−179.1 (4)
Cd1—O4—C9—C10	171.3 (3)	C24—N3—C30—N4	2.1 (5)
O5—C9—C10—C15	−15.8 (6)	Cd1—N3—C30—N4	−165.0 (3)
O4—C9—C10—C15	164.8 (4)	C29—N4—C30—N3	−1.2 (5)
O5—C9—C10—C11	165.3 (5)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O4^i	0.86	1.93	2.774 (4)	166
O1w—H1w2···O2w	0.85	1.89	2.710 (6)	162
O2w—H2w1···O6^ii	0.86	2.20	2.800 (6)	127
O2w—H2w2···O3w	0.86	1.93	2.759 (8)	164
O3w—H3w1···O4w	0.86	1.87	2.72 (1)	170
O4w—H4w1···O5w	0.86	1.98	2.73 (1)	144
O5w—H5w1···O2^iii	0.85	2.20	2.813 (7)	129
O5w—H5w2···O2w^iii	0.86	2.35	2.82 (1)	115
N2—H2n···O1^iv	0.85	2.03	2.871 (5)	169
N4—H4n···O5^v	0.85	2.02	2.855 (5)	166
O3W—H3W2···Cg	0.85	2.73	3.504 (7)	151

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, y, z−1; (iii) −x+1, −y+2, −z; (iv) −x+2, −y+1, −z+1; (v) −x+1, −y+2, −z+1.