Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis­(pyridine-2,6-dicarboxyl­ato-κ³O,N,O′)cadmate(II)

In the mol­ecule of the title compound, (C₃H₇N₆)₂[Cd(C₇H₃NO₄)₂], the Cd^II atom has a distorted octa­hedral coordination environment. In the crystal structure, there are some π–π stacking inter­actions with short distances between parallel aromatic rings, as well as ion-pairing and intra­molecular N—H...O and N—H...N hydrogen-bonding inter­actions involving the 2,4,6-triamino-1,3,5-triazin-1-ium ions and pyridine-2,6-dicarboxyl­ate ligands.

Key indicators

• Single-crystal X-ray study
• T = 193 K
• Mean [sigma](C-C) = 0.006 Å
• R factor = 0.027
• wR factor = 0.069
• Data-to-parameter ratio = 8.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.15
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C5     -   C7     ...       1.53 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  C4     ..  C18     ..       3.12 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  C9     ..  C16     ..       3.15 Ang.

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           29.06
           From the CIF: _reflns_number_total               3343
           Count of symmetry unique reflns         3253
           Completeness (_total/calc)            102.77%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured        90
           Fraction of Friedel pairs measured     0.028
           Are heavy atom types Z>Si present        yes

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

Data collection: P3/PC (Siemens, 1989); cell refinement: P3/PC; data reduction: P3/PC; program(s) used to solve structure: SHELXTL-Plus (Sheldrick, 1998); program(s) used to refine structure: SHELXTL-Plus; molecular graphics: SHELXTL-Plus; software used to prepare material for publication: SHELXTL-Plus.

Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis(pyridine-2,6-dicarboxylato-κ³O,N,O')cadmate(II)

Crystal data

(C3H7N6)2[Cd(C7H3NO4)2]	F(000) = 1400
Mr = 696.90	Dx = 1.901 Mg m^−3
Monoclinic, Cc	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C -2yc	Cell parameters from 24 reflections
a = 10.552 (2) Å	θ = 12–13°
b = 10.5640 (19) Å	µ = 0.98 mm^−1
c = 22.238 (4) Å	T = 193 K
β = 100.803 (16)°	Prism, colourless
V = 2434.9 (8) Å^3	0.20 × 0.20 × 0.15 mm
Z = 4

Data collection

Rebuilt Syntex P21/Siemens P3 four-circle diffractometer	Rint = 0.027
Radiation source: normal-focus sealed tube	θmax = 29.1°, θmin = 2.8°
Graphite monochromator	h = 0→14
ω/2θ scans	k = 0→14
3581 measured reflections	l = −30→29
3343 independent reflections	2 standard reflections every 98 reflections
3035 reflections with I > 2σ(I)	intensity decay: 3%

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: geom and difmap
R[F^2 > 2σ(F^2)] = 0.027	H-atom parameters constrained
wR(F^2) = 0.069	w = 1/[σ^2(Fo^2) + (0.0469P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.00	(Δ/σ)max = 0.001
3343 reflections	Δρmax = 1.36 e Å^−3
388 parameters	Δρmin = −0.43 e Å^−3
2 restraints	Absolute structure: Flack (1983), with 137 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.01 (2)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.83033 (3)	0.15210 (2)	0.18035 (2)	0.01685 (7)
O1	0.9065 (3)	−0.0420 (3)	0.14578 (13)	0.0206 (6)
O2	0.9035 (4)	−0.1519 (3)	0.05905 (15)	0.0260 (7)
O3	0.7266 (3)	0.3474 (3)	0.14567 (13)	0.0225 (6)
O4	0.6809 (4)	0.4706 (3)	0.06166 (15)	0.0258 (7)
O5	0.6470 (3)	0.0629 (3)	0.21370 (13)	0.0210 (6)
O6	0.5537 (3)	0.0530 (4)	0.29635 (15)	0.0276 (7)
O7	1.0377 (3)	0.2428 (3)	0.21604 (13)	0.0230 (6)
O8	1.1788 (3)	0.2782 (4)	0.30368 (15)	0.0250 (7)
N1	0.8007 (5)	0.1578 (4)	0.0797 (2)	0.0117 (10)
N2	0.8611 (6)	0.1648 (4)	0.2809 (3)	0.0146 (10)
C1	0.8417 (4)	0.0619 (4)	0.04979 (18)	0.0141 (7)
C2	0.8387 (4)	0.0677 (4)	−0.01253 (17)	0.0169 (8)
H2A	0.8727	0.0004	−0.0330	0.020*
C3	0.7856 (6)	0.1730 (5)	−0.0446 (3)	0.0187 (11)
H3A	0.7798	0.1776	−0.0877	0.022*
C4	0.7409 (4)	0.2713 (4)	−0.01342 (18)	0.0155 (8)
H4A	0.7036	0.3442	−0.0347	0.019*
C5	0.7513 (4)	0.2620 (4)	0.04946 (17)	0.0142 (7)
C6	0.8894 (4)	−0.0550 (4)	0.08728 (18)	0.0166 (7)
C7	0.7156 (4)	0.3702 (4)	0.08865 (18)	0.0161 (8)
C8	0.7673 (4)	0.1276 (4)	0.31017 (18)	0.0136 (7)
C9	0.7797 (4)	0.1436 (4)	0.37295 (18)	0.0161 (7)
H9A	0.7146	0.1144	0.3938	0.019*
C10	0.8888 (5)	0.2031 (5)	0.4044 (2)	0.0169 (10)
H10A	0.8989	0.2168	0.4472	0.020*
C11	0.9831 (4)	0.2425 (4)	0.37324 (18)	0.0167 (8)
H11A	1.0576	0.2853	0.3942	0.020*
C12	0.9681 (4)	0.2191 (4)	0.31104 (17)	0.0139 (7)
C13	0.6453 (4)	0.0758 (4)	0.27040 (19)	0.0168 (8)
C14	1.0716 (4)	0.2505 (4)	0.27465 (18)	0.0154 (7)
N3	0.5995 (5)	0.4132 (5)	0.2574 (2)	0.0161 (9)
H3	0.5823	0.4176	0.2177	0.019*
N4	0.7450 (4)	0.4616 (4)	0.34703 (15)	0.0150 (6)
N5	0.5377 (4)	0.3661 (3)	0.35066 (16)	0.0168 (7)
N6	0.7972 (3)	0.4946 (3)	0.25138 (16)	0.0184 (7)
H6A	0.8738	0.5209	0.2625	0.022*
H6B	0.7928	0.4744	0.2169	0.022*
N7	0.6850 (5)	0.4106 (5)	0.4373 (2)	0.0192 (10)
H7A	0.6455	0.3717	0.4573	0.023*
H7B	0.7534	0.4443	0.4577	0.023*
N8	0.3990 (4)	0.3323 (4)	0.25846 (17)	0.0216 (8)
H8A	0.3367	0.3158	0.2765	0.026*
H8B	0.3815	0.3381	0.2176	0.026*
C15	0.7161 (4)	0.4569 (4)	0.28633 (17)	0.0131 (7)
C16	0.6538 (6)	0.4133 (5)	0.3768 (3)	0.0155 (10)
C17	0.5109 (4)	0.3703 (3)	0.28994 (18)	0.0136 (7)
N9	0.4729 (4)	1.0041 (3)	0.00957 (15)	0.0160 (7)
N10	0.5690 (3)	0.7953 (3)	0.01385 (15)	0.0153 (6)
N11	0.5580 (5)	0.9071 (4)	0.1036 (2)	0.0151 (9)
H11	0.5739	0.9129	0.1446	0.018*
N12	0.4808 (5)	0.8895 (5)	−0.0769 (2)	0.0215 (11)
H12A	0.4295	0.9578	−0.0957	0.026*
H12B	0.5078	0.8339	−0.0947	0.026*
N13	0.6403 (4)	0.7068 (3)	0.10938 (16)	0.0189 (7)
H13A	0.6525	0.6396	0.0928	0.023*
H13B	0.6393	0.6980	0.1460	0.023*
N14	0.4759 (4)	1.1085 (3)	0.10096 (17)	0.0203 (7)
H14A	0.4983	1.1007	0.1362	0.024*
H14B	0.4596	1.1791	0.0829	0.024*
C18	0.5078 (5)	0.8964 (5)	−0.0155 (3)	0.0142 (10)
C19	0.5892 (4)	0.8008 (4)	0.07447 (17)	0.0134 (7)
C20	0.5011 (4)	1.0094 (4)	0.07007 (19)	0.0154 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02118 (12)	0.02157 (12)	0.00768 (9)	−0.0004 (2)	0.00235 (7)	−0.00029 (17)
O1	0.0291 (16)	0.0203 (14)	0.0120 (12)	0.0049 (13)	0.0029 (11)	0.0018 (11)
O2	0.0396 (19)	0.0151 (13)	0.0219 (15)	0.0080 (15)	0.0020 (14)	−0.0004 (12)
O3	0.0315 (17)	0.0226 (14)	0.0130 (13)	0.0064 (14)	0.0027 (12)	−0.0022 (11)
O4	0.040 (2)	0.0152 (14)	0.0234 (15)	0.0102 (14)	0.0095 (14)	0.0023 (12)
O5	0.0200 (15)	0.0297 (16)	0.0115 (13)	−0.0085 (13)	−0.0015 (11)	−0.0015 (12)
O6	0.0155 (15)	0.044 (2)	0.0246 (16)	−0.0100 (14)	0.0069 (12)	−0.0043 (15)
O7	0.0208 (15)	0.0354 (17)	0.0147 (13)	−0.0044 (13)	0.0087 (12)	−0.0001 (12)
O8	0.0138 (14)	0.039 (2)	0.0220 (15)	−0.0057 (13)	0.0025 (12)	0.0030 (14)
N1	0.011 (2)	0.013 (2)	0.010 (3)	0.0011 (16)	0.0014 (18)	−0.0010 (15)
N2	0.016 (2)	0.015 (2)	0.013 (3)	0.0008 (17)	0.001 (2)	0.0003 (16)
C1	0.0155 (18)	0.0124 (17)	0.0135 (17)	0.0022 (15)	0.0002 (14)	0.0003 (13)
C2	0.023 (2)	0.0162 (19)	0.0107 (16)	0.0017 (17)	0.0004 (14)	−0.0039 (14)
C3	0.024 (2)	0.021 (2)	0.011 (2)	0.0005 (19)	0.0018 (17)	−0.0021 (16)
C4	0.017 (2)	0.0166 (18)	0.0120 (17)	−0.0009 (16)	0.0010 (15)	0.0056 (14)
C5	0.017 (2)	0.0137 (17)	0.0119 (17)	−0.0014 (15)	0.0012 (14)	−0.0026 (13)
C6	0.0171 (19)	0.0187 (19)	0.0152 (17)	0.0046 (15)	0.0062 (14)	0.0025 (14)
C7	0.0184 (18)	0.0149 (19)	0.0153 (17)	0.0012 (14)	0.0044 (15)	−0.0025 (13)
C8	0.0119 (17)	0.0154 (19)	0.0132 (17)	0.0003 (14)	0.0018 (13)	0.0008 (13)
C9	0.0148 (17)	0.020 (2)	0.0144 (17)	−0.0012 (17)	0.0039 (14)	0.0024 (15)
C10	0.019 (2)	0.022 (3)	0.010 (2)	0.000 (2)	0.0013 (17)	−0.0017 (18)
C11	0.0133 (19)	0.022 (2)	0.0133 (17)	−0.0043 (17)	−0.0007 (15)	−0.0001 (15)
C12	0.0119 (18)	0.018 (2)	0.0114 (17)	−0.0013 (16)	0.0018 (14)	0.0013 (14)
C13	0.0119 (17)	0.0206 (19)	0.0165 (18)	−0.0049 (15)	−0.0010 (14)	−0.0011 (14)
C14	0.0123 (17)	0.0192 (18)	0.0156 (17)	−0.0032 (15)	0.0053 (14)	−0.0006 (14)
N3	0.013 (2)	0.025 (2)	0.010 (2)	−0.0039 (19)	0.0010 (16)	0.0061 (18)
N4	0.0149 (16)	0.0172 (16)	0.0125 (15)	−0.0027 (14)	0.0017 (12)	0.0013 (12)
N5	0.0167 (16)	0.0193 (18)	0.0140 (15)	−0.0034 (14)	0.0020 (13)	0.0015 (12)
N6	0.0128 (15)	0.0269 (18)	0.0161 (15)	−0.0099 (14)	0.0045 (12)	−0.0055 (13)
N7	0.025 (2)	0.023 (2)	0.010 (2)	−0.0052 (17)	0.0030 (17)	−0.0012 (15)
N8	0.0139 (16)	0.034 (2)	0.0154 (15)	−0.0076 (15)	−0.0008 (13)	0.0019 (14)
C15	0.0157 (18)	0.0116 (17)	0.0127 (17)	−0.0009 (15)	0.0046 (14)	−0.0010 (14)
C16	0.018 (2)	0.012 (2)	0.018 (2)	−0.0007 (18)	0.0044 (19)	−0.0065 (17)
C17	0.0139 (18)	0.0124 (19)	0.0152 (17)	−0.0002 (14)	0.0045 (14)	0.0014 (13)
N9	0.0188 (17)	0.0160 (16)	0.0123 (15)	0.0007 (14)	0.0012 (13)	0.0005 (12)
N10	0.0184 (17)	0.0156 (16)	0.0120 (14)	0.0022 (14)	0.0033 (13)	−0.0013 (12)
N11	0.022 (2)	0.012 (2)	0.010 (2)	0.0068 (19)	0.0015 (17)	0.0033 (16)
N12	0.028 (3)	0.027 (2)	0.011 (2)	0.0080 (18)	0.0050 (18)	−0.0001 (16)
N13	0.0277 (19)	0.0142 (15)	0.0150 (15)	0.0060 (15)	0.0045 (14)	0.0007 (13)
N14	0.0259 (19)	0.0147 (15)	0.0174 (16)	0.0079 (15)	−0.0034 (14)	−0.0025 (13)
C18	0.012 (2)	0.019 (2)	0.011 (2)	−0.0007 (19)	0.0024 (18)	−0.0021 (17)
C19	0.0140 (18)	0.0137 (17)	0.0127 (16)	0.0001 (15)	0.0027 (14)	−0.0003 (14)
C20	0.0169 (19)	0.0126 (17)	0.0162 (18)	0.0007	0.0022 (15)	0.0012 (14)

Geometric parameters (Å, º)

Cd1—N2	2.203 (6)	C11—H11A	0.9500
Cd1—N1	2.202 (5)	C12—C14	1.513 (6)
Cd1—O1	2.381 (3)	N3—C15	1.358 (6)
Cd1—O7	2.384 (3)	N3—C17	1.363 (6)
Cd1—O5	2.391 (3)	N3—H3	0.8679
Cd1—O3	2.394 (3)	N4—C15	1.328 (5)
O1—C6	1.287 (5)	N4—C16	1.365 (7)
O2—C6	1.225 (5)	N5—C17	1.328 (5)
O3—C7	1.274 (5)	N5—C16	1.349 (7)
O4—C7	1.240 (5)	N6—C15	1.321 (5)
O5—C13	1.272 (5)	N6—H6A	0.8466
O6—C13	1.239 (5)	N6—H6B	0.7884
O7—C14	1.288 (5)	N7—C16	1.325 (8)
O8—C14	1.228 (5)	N7—H7A	0.7807
N1—C5	1.343 (6)	N7—H7B	0.8550
N1—C1	1.328 (6)	N8—C17	1.317 (5)
N2—C12	1.329 (7)	N8—H8A	0.8492
N2—C8	1.341 (7)	N8—H8B	0.8956
C1—C2	1.382 (5)	N9—C20	1.323 (5)
C1—C6	1.521 (5)	N9—C18	1.348 (7)
C2—C3	1.382 (7)	N10—C19	1.326 (5)
C2—H2A	0.9500	N10—C18	1.351 (7)
C3—C4	1.380 (7)	N11—C19	1.367 (6)
C3—H3A	0.9500	N11—C20	1.384 (6)
C4—C5	1.386 (5)	N11—H11	0.8985
C4—H4A	0.9500	N12—C18	1.345 (8)
C5—C7	1.527 (5)	N12—H12A	0.9494
C8—C9	1.388 (5)	N12—H12B	0.7901
C8—C13	1.520 (5)	N13—C19	1.312 (5)
C9—C10	1.381 (7)	N13—H13A	0.8210
C9—H9A	0.9500	N13—H13B	0.8225
C10—C11	1.379 (7)	N14—C20	1.306 (5)
C10—H10A	0.9500	N14—H14A	0.7800
C11—C12	1.385 (5)	N14—H14B	0.8485
N2—Cd1—N1	174.93 (11)	C12—C11—H11A	120.4
N2—Cd1—O1	112.68 (14)	N2—C12—C11	120.6 (4)
N1—Cd1—O1	71.80 (13)	N2—C12—C14	117.0 (4)
N2—Cd1—O7	71.70 (17)	C11—C12—C14	122.4 (4)
N1—Cd1—O7	105.91 (15)	O6—C13—O5	126.7 (4)
O1—Cd1—O7	96.27 (12)	O6—C13—C8	116.7 (4)
N2—Cd1—O5	71.53 (16)	O5—C13—C8	116.6 (4)
N1—Cd1—O5	110.91 (15)	O8—C14—O7	126.9 (4)
O1—Cd1—O5	95.88 (11)	O8—C14—C12	117.2 (3)
O7—Cd1—O5	143.17 (10)	O7—C14—C12	115.9 (3)
N2—Cd1—O3	104.25 (14)	C15—N3—C17	120.8 (4)
N1—Cd1—O3	71.32 (13)	C15—N3—H3	117.5
O1—Cd1—O3	143.06 (10)	C17—N3—H3	121.6
O7—Cd1—O3	95.54 (12)	C15—N4—C16	115.5 (4)
O5—Cd1—O3	95.28 (12)	C17—N5—C16	115.4 (4)
C6—O1—Cd1	115.2 (3)	C15—N6—H6A	128.0
C7—O3—Cd1	115.8 (3)	C15—N6—H6B	124.3
C13—O5—Cd1	115.3 (3)	H6A—N6—H6B	104.6
C14—O7—Cd1	115.2 (3)	C16—N7—H7A	122.2
C5—N1—C1	120.4 (5)	C16—N7—H7B	123.7
C5—N1—Cd1	120.0 (3)	H7A—N7—H7B	113.9
C1—N1—Cd1	119.4 (3)	C17—N8—H8A	120.5
C12—N2—C8	121.0 (5)	C17—N8—H8B	120.8
C12—N2—Cd1	119.2 (4)	H8A—N8—H8B	117.5
C8—N2—Cd1	119.5 (4)	N4—C15—N6	122.5 (4)
N1—C1—C2	121.3 (4)	N4—C15—N3	120.6 (4)
N1—C1—C6	116.7 (4)	N6—C15—N3	116.9 (4)
C2—C1—C6	121.9 (4)	N7—C16—N5	117.6 (5)
C3—C2—C1	119.0 (4)	N7—C16—N4	115.9 (5)
C3—C2—H2A	120.5	N5—C16—N4	126.5 (5)
C1—C2—H2A	120.5	N8—C17—N5	122.0 (4)
C4—C3—C2	119.3 (5)	N8—C17—N3	117.0 (4)
C4—C3—H3A	120.3	N5—C17—N3	121.0 (4)
C2—C3—H3A	120.3	C20—N9—C18	115.4 (4)
C3—C4—C5	118.9 (4)	C19—N10—C18	115.3 (4)
C3—C4—H4A	120.5	C19—N11—C20	120.4 (4)
C5—C4—H4A	120.5	C19—N11—H11	121.3
N1—C5—C4	120.9 (4)	C20—N11—H11	118.3
N1—C5—C7	116.2 (4)	C18—N12—H12A	113.6
C4—C5—C7	122.8 (4)	C18—N12—H12B	121.3
O2—C6—O1	126.9 (4)	H12A—N12—H12B	125.1
O2—C6—C1	117.2 (4)	C19—N13—H13A	118.1
O1—C6—C1	115.9 (4)	C19—N13—H13B	126.3
O4—C7—O3	127.4 (4)	H13A—N13—H13B	112.2
O4—C7—C5	116.5 (4)	C20—N14—H14A	113.0
O3—C7—C5	116.1 (3)	C20—N14—H14B	119.9
N2—C8—C9	120.9 (4)	H14A—N14—H14B	124.4
N2—C8—C13	116.4 (4)	N12—C18—N10	116.1 (5)
C9—C8—C13	122.6 (4)	N12—C18—N9	116.3 (5)
C10—C9—C8	118.5 (4)	N10—C18—N9	127.6 (5)
C10—C9—H9A	120.8	N13—C19—N10	122.6 (4)
C8—C9—H9A	120.8	N13—C19—N11	116.8 (4)
C9—C10—C11	119.7 (4)	N10—C19—N11	120.6 (4)
C9—C10—H10A	120.2	N14—C20—N9	122.7 (4)
C11—C10—H10A	120.2	N14—C20—N11	116.9 (4)
C10—C11—C12	119.3 (4)	N9—C20—N11	120.4 (4)
C10—C11—H11A	120.4
N2—Cd1—O1—C6	179.2 (3)	Cd1—O3—C7—O4	−170.1 (4)
N1—Cd1—O1—C6	−3.3 (3)	Cd1—O3—C7—C5	8.8 (5)
O7—Cd1—O1—C6	−108.1 (3)	N1—C5—C7—O4	173.7 (5)
O5—Cd1—O1—C6	106.8 (3)	C4—C5—C7—O4	−2.8 (7)
O3—Cd1—O1—C6	−0.1 (4)	N1—C5—C7—O3	−5.3 (6)
N2—Cd1—O3—C7	170.2 (3)	C4—C5—C7—O3	178.2 (4)
N1—Cd1—O3—C7	−7.2 (3)	C12—N2—C8—C9	−0.6 (7)
O1—Cd1—O3—C7	−10.4 (4)	Cd1—N2—C8—C9	−174.9 (3)
O7—Cd1—O3—C7	97.7 (3)	C12—N2—C8—C13	175.5 (4)
O5—Cd1—O3—C7	−117.5 (3)	Cd1—N2—C8—C13	1.2 (5)
N2—Cd1—O5—C13	7.1 (3)	N2—C8—C9—C10	2.3 (7)
N1—Cd1—O5—C13	−168.2 (3)	C13—C8—C9—C10	−173.5 (4)
O1—Cd1—O5—C13	119.1 (3)	C8—C9—C10—C11	−1.2 (7)
O7—Cd1—O5—C13	10.3 (4)	C9—C10—C11—C12	−1.5 (8)
O3—Cd1—O5—C13	−96.2 (3)	C8—N2—C12—C11	−2.3 (7)
N2—Cd1—O7—C14	3.1 (3)	Cd1—N2—C12—C11	172.0 (3)
N1—Cd1—O7—C14	178.5 (3)	C8—N2—C12—C14	176.4 (4)
O1—Cd1—O7—C14	−108.7 (3)	Cd1—N2—C12—C14	−9.3 (6)
O5—Cd1—O7—C14	−0.1 (4)	C10—C11—C12—N2	3.3 (7)
O3—Cd1—O7—C14	106.3 (3)	C10—C11—C12—C14	−175.3 (4)
O1—Cd1—N1—C5	−177.8 (5)	Cd1—O5—C13—O6	169.6 (4)
O7—Cd1—N1—C5	−86.3 (4)	Cd1—O5—C13—C8	−8.8 (5)
O5—Cd1—N1—C5	92.8 (4)	N2—C8—C13—O6	−173.1 (4)
O3—Cd1—N1—C5	4.3 (4)	C9—C8—C13—O6	2.9 (6)
O1—Cd1—N1—C1	−3.3 (4)	N2—C8—C13—O5	5.5 (6)
O7—Cd1—N1—C1	88.2 (4)	C9—C8—C13—O5	−178.5 (4)
O5—Cd1—N1—C1	−92.7 (4)	Cd1—O7—C14—O8	170.0 (4)
O3—Cd1—N1—C1	178.8 (4)	Cd1—O7—C14—C12	−8.5 (5)
O1—Cd1—N2—C12	92.8 (4)	N2—C12—C14—O8	−166.7 (4)
O7—Cd1—N2—C12	3.6 (4)	C11—C12—C14—O8	12.0 (7)
O5—Cd1—N2—C12	−178.4 (4)	N2—C12—C14—O7	12.0 (6)
O3—Cd1—N2—C12	−87.6 (4)	C11—C12—C14—O7	−169.4 (4)
O1—Cd1—N2—C8	−92.7 (4)	C16—N4—C15—N6	−176.8 (4)
O7—Cd1—N2—C8	178.0 (4)	C16—N4—C15—N3	3.7 (6)
O5—Cd1—N2—C8	−4.0 (3)	C17—N3—C15—N4	−1.7 (7)
O3—Cd1—N2—C8	86.8 (4)	C17—N3—C15—N6	178.8 (4)
C5—N1—C1—C2	2.1 (7)	C17—N5—C16—N7	−179.7 (5)
Cd1—N1—C1—C2	−172.4 (3)	C17—N5—C16—N4	−1.4 (7)
C5—N1—C1—C6	−176.8 (4)	C15—N4—C16—N7	176.1 (5)
Cd1—N1—C1—C6	8.7 (6)	C15—N4—C16—N5	−2.3 (8)
N1—C1—C2—C3	−3.5 (7)	C16—N5—C17—N8	−177.2 (4)
C6—C1—C2—C3	175.4 (4)	C16—N5—C17—N3	3.6 (6)
C1—C2—C3—C4	2.2 (8)	C15—N3—C17—N8	178.5 (4)
C2—C3—C4—C5	0.4 (8)	C15—N3—C17—N5	−2.3 (7)
C1—N1—C5—C4	0.6 (7)	C19—N10—C18—N12	−176.8 (5)
Cd1—N1—C5—C4	175.1 (4)	C19—N10—C18—N9	4.7 (8)
C1—N1—C5—C7	−176.0 (4)	C20—N9—C18—N12	−179.5 (5)
Cd1—N1—C5—C7	−1.5 (6)	C20—N9—C18—N10	−1.0 (8)
C3—C4—C5—N1	−1.8 (7)	C18—N10—C19—N13	175.7 (4)
C3—C4—C5—C7	174.5 (5)	C18—N10—C19—N11	−4.9 (6)
Cd1—O1—C6—O2	−169.0 (4)	C20—N11—C19—N13	−178.6 (4)
Cd1—O1—C6—C1	8.5 (5)	C20—N11—C19—N10	2.0 (7)
N1—C1—C6—O2	166.2 (4)	C18—N9—C20—N14	178.5 (5)
C2—C1—C6—O2	−12.7 (6)	C18—N9—C20—N11	−2.3 (7)
N1—C1—C6—O1	−11.6 (6)	C19—N11—C20—N14	−178.9 (5)
C2—C1—C6—O1	169.5 (4)	C19—N11—C20—N9	1.9 (7)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3···O1^i	0.87	2.25	2.939 (5)	136
N3—H3···O3	0.87	2.52	3.115 (5)	127
N6—H6A···O6^ii	0.85	1.94	2.773 (5)	170
N6—H6B···O3	0.79	2.09	2.801 (5)	149
N7—H7A···N10^iii	0.78	2.39	3.147 (6)	163
N7—H7B···N9^iv	0.86	2.45	3.285 (6)	167
N8—H8A···O8^v	0.85	1.92	2.759 (5)	170
N8—H8B···O1^i	0.90	2.09	2.850 (5)	142
N11—H11···O5^vi	0.90	2.24	2.954 (6)	136
N11—H11···O7^i	0.90	2.48	3.085 (5)	126
N12—H12A···N4^vii	0.95	2.28	3.154 (6)	152
N13—H13A···O4	0.82	1.96	2.776 (5)	174
N13—H13B···O7^i	0.82	2.10	2.812 (5)	144
N14—H14A···O5^vi	0.78	2.14	2.842 (5)	150
N14—H14B···O2^viii	0.85	1.92	2.755 (5)	166

Symmetry codes: (i) x−1/2, y+1/2, z; (ii) x+1/2, y+1/2, z; (iii) x, −y+1, z+1/2; (iv) x+1/2, −y+3/2, z+1/2; (v) x−1, y, z; (vi) x, y+1, z; (vii) x−1/2, −y+3/2, z−1/2; (viii) x−1/2, y+3/2, z.