Crystal structures of the complexes containing macrocyclic cations [M(cyclam)]²⁺ (M = Ni, Zn) and tetra­iodido­cadmate(2–) anion

The isostructural compounds I and II are composed of planar macrocyclic cations [M(cyclam)]²⁺ and the tetra­hedral anion [CdI₄]²⁻, which plays a purely charge-compensation function in the Ni^II complex I and is axially coordinated via the iodide atom in the Zn^II complex II. In both complexes, as a result of N–H...I hydrogen bonding, the alternating cations and anions form chains running along the b-axis direction that are arranged into di-periodic sheets oriented parallel to the (101) and (01) planes.

Key indicators

Structure: I

• Single-crystal X-ray study
• T = 200 K
• Mean [sigma](C-C) = 0.008 Å
• R factor = 0.031
• wR factor = 0.064
• Data-to-parameter ratio = 27.3

Structure: II

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.008 Å
• Disorder in main residue
• R factor = 0.032
• wR factor = 0.065
• Data-to-parameter ratio = 25.8

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.09 Report
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N2       --H2       .     Please Check
PLAT715_ALERT_1_C D-H     Unknown or Inconsistent Label ..........          . Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.544 Check
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  1.03Ang From I3              2.30 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  2.05Ang From Cd1             2.06 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.95Ang From I2              1.69 eA-3

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          2 Report
PLAT012_ALERT_1_G N.O.K.   _shelx_res_checksum Found in CIF ......     Please Check
PLAT013_ALERT_1_G N.O.K.   _shelx_hkl_checksum Found in CIF ......     Please Check
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  I1       --Cd1      .        9.3 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  I1       --Ni1      .        8.0 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  I2       --Cd1      .        5.2 s.u.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H1       ..I1       .       3.22 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H2       ..I1       .       3.15 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H2       ..I3       .       3.14 Ang.
PLAT794_ALERT_5_G Tentative Bond Valency for Cd1       (II)      .       2.26 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Ni1       (II)      .       2.08 Info
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         80 Note
PLAT954_ALERT_1_G Reported (CIF) and Actual (FCF) Kmax Differ by .          1 Units
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  16 ALERT level G = General information/check it is not something unexpected

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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
   5 ALERT type 4 Improvement, methodology, query or suggestion
   4 ALERT type 5 Informative message, check




Datablock: II


Alert level C
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N2       --H2       .     Please Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.935 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          2 Report
PLAT012_ALERT_1_G N.O.K.   _shelx_res_checksum Found in CIF ......     Please Check
PLAT013_ALERT_1_G N.O.K.   _shelx_hkl_checksum Found in CIF ......     Please Check
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)        293 Check
PLAT200_ALERT_1_G Reported   _diffrn_ambient_temperature ..... (K)        293 Check
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  I1       --Cd1      .       15.8 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  I1       --Zn1      .        9.7 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  I2       --Cd1      .        8.8 s.u.
PLAT300_ALERT_4_G Atom Site Occupancy of Zn1        Constrained at        0.5 Check
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )         5% Note
PLAT480_ALERT_4_G Long H...A H-Bond Reported H2       ..I3       .       3.11 Ang.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      18.83 Deg.
              ZN1  -N1   -ZN1     1_555   1_555   5_666 ......     #   18 Check
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      18.72 Deg.
              ZN1  -N2   -ZN1     1_555   1_555   5_666 ......     #   28 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Cd1       (II)      .       2.21 Info
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        189 Note
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          2 Note
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        3.5 Low
PLAT951_ALERT_5_G Calculated (ThMax) and CIF-Reported Kmax Differ           2 Units
PLAT957_ALERT_1_G Calculated (ThMax) and Actual (FCF) Kmax Differ           2 Units
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  21 ALERT level G = General information/check it is not something unexpected

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   4 ALERT type 5 Informative message, check

---

Computing details

For both structures, data collection: CrysAlis PRO (Rigaku OD, 2022); cell refinement: CrysAlis PRO (Rigaku OD, 2022); data reduction: CrysAlis PRO (Rigaku OD, 2022); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015b); molecular graphics: Mercury (Macrae et al., 2020); software used to prepare material for publication: publCIF (Westrip, 2010).

(1,4,8,11-Tetraazacyclotetradecane-κ⁴N)nickel(II) tetraiodidocadmate(II) (I)

Crystal data

[Ni(C10H24N4)][CdI4]	Dx = 2.739 Mg m^−3
Mr = 879.04	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pnma	Cell parameters from 5956 reflections
a = 15.4317 (3) Å	θ = 2.4–28.8°
b = 17.2945 (3) Å	µ = 7.67 mm^−1
c = 7.98733 (15) Å	T = 200 K
V = 2131.69 (7) Å^3	Prism, clear dark orange
Z = 4	0.1 × 0.05 × 0.03 mm
F(000) = 1600

Data collection

Rigaku Xcalibur Eos diffractometer	2644 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source	2204 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.044
Detector resolution: 16.1593 pixels mm^-1	θmax = 28.3°, θmin = 2.4°
ω scans	h = −19→19
Absorption correction: multi-scan (CrysAlisPro; Rigaku OD, 2022)	k = −23→23
Tmin = 0.573, Tmax = 1.000	l = −10→10
16993 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.031	H-atom parameters constrained
wR(F^2) = 0.064	w = 1/[σ^2(Fo^2) + (0.0237P)^2 + 2.5375P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.001
2644 reflections	Δρmax = 2.57 e Å^−3
97 parameters	Δρmin = −1.23 e Å^−3
0 restraints

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

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

	x	y	z	Uiso*/Ueq
I1	0.38762 (2)	0.61952 (2)	0.75107 (4)	0.02581 (10)
I3	0.13165 (3)	0.750000	0.68459 (7)	0.03244 (13)
I2	0.34261 (3)	0.750000	0.27469 (6)	0.02831 (12)
Cd1	0.30734 (3)	0.750000	0.61887 (7)	0.02466 (13)
Ni1	0.500000	0.500000	0.500000	0.01715 (18)
N2	0.6010 (2)	0.5611 (2)	0.5599 (5)	0.0224 (8)
H2	0.577167	0.604133	0.607128	0.027*
N1	0.4693 (2)	0.5664 (2)	0.3133 (5)	0.0219 (8)
H1	0.448687	0.609197	0.366795	0.026*
C2	0.6554 (3)	0.5152 (3)	0.6750 (7)	0.0325 (12)
H2A	0.694792	0.549462	0.738857	0.039*
H2B	0.690905	0.477600	0.611403	0.039*
C1	0.4050 (3)	0.5265 (3)	0.2080 (7)	0.0335 (12)
H1A	0.434068	0.489215	0.132448	0.040*
H1B	0.372638	0.564247	0.139112	0.040*
C5	0.6550 (3)	0.5965 (3)	0.4269 (7)	0.0316 (12)
H5A	0.682907	0.555079	0.360435	0.038*
H5B	0.701410	0.627786	0.479260	0.038*
C4	0.6021 (4)	0.6473 (3)	0.3119 (7)	0.0366 (13)
H4A	0.641638	0.675793	0.236207	0.044*
H4B	0.570150	0.685815	0.379726	0.044*
C3	0.5377 (3)	0.6012 (3)	0.2072 (6)	0.0294 (11)
H3A	0.510613	0.635643	0.123246	0.035*
H3B	0.568819	0.559713	0.146499	0.035*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.02646 (18)	0.02180 (17)	0.0292 (2)	0.00438 (12)	0.00288 (13)	0.00314 (13)
I3	0.0221 (2)	0.0352 (3)	0.0400 (3)	0.000	0.0040 (2)	0.000
I2	0.0290 (3)	0.0274 (2)	0.0285 (3)	0.000	−0.0001 (2)	0.000
Cd1	0.0227 (3)	0.0198 (2)	0.0315 (3)	0.000	0.0013 (2)	0.000
Ni1	0.0171 (4)	0.0164 (4)	0.0179 (4)	−0.0020 (3)	−0.0014 (3)	0.0013 (3)
N2	0.018 (2)	0.021 (2)	0.029 (2)	−0.0005 (15)	0.0024 (17)	−0.0012 (17)
N1	0.026 (2)	0.0195 (19)	0.020 (2)	0.0035 (16)	−0.0001 (17)	−0.0008 (16)
C2	0.025 (3)	0.040 (3)	0.033 (3)	−0.003 (2)	−0.010 (2)	−0.003 (2)
C1	0.032 (3)	0.039 (3)	0.029 (3)	0.003 (2)	−0.010 (2)	0.003 (2)
C5	0.023 (3)	0.029 (3)	0.042 (3)	−0.011 (2)	0.001 (2)	0.000 (2)
C4	0.043 (3)	0.022 (3)	0.045 (3)	−0.006 (2)	0.012 (3)	0.004 (2)
C3	0.032 (3)	0.026 (3)	0.030 (3)	−0.001 (2)	0.008 (2)	0.007 (2)

Geometric parameters (Å, º)

I1—Cd1	2.7825 (4)	C2—H2A	0.9900
I1—Ni1	3.3618 (3)	C2—H2B	0.9900
I3—Cd1	2.7615 (7)	C2—C1^i	1.504 (7)
I2—Cd1	2.8024 (7)	C1—H1A	0.9900
Ni1—N2	1.943 (4)	C1—H1B	0.9900
Ni1—N2^i	1.943 (4)	C5—H5A	0.9900
Ni1—N1^i	1.940 (4)	C5—H5B	0.9900
Ni1—N1	1.940 (4)	C5—C4	1.511 (7)
N2—H2	0.9124	C4—H4A	0.9900
N2—C2	1.477 (6)	C4—H4B	0.9900
N2—C5	1.483 (6)	C4—C3	1.524 (7)
N1—H1	0.9125	C3—H3A	0.9900
N1—C1	1.472 (6)	C3—H3B	0.9900
N1—C3	1.481 (6)
Cd1—I1—Ni1	120.129 (15)	N2—C2—H2B	110.3
I1^ii—Cd1—I1	108.39 (2)	N2—C2—C1^i	106.9 (4)
I1^ii—Cd1—I2	106.608 (15)	H2A—C2—H2B	108.6
I1—Cd1—I2	106.608 (15)	C1^i—C2—H2A	110.3
I3—Cd1—I1	111.407 (15)	C1^i—C2—H2B	110.3
I3—Cd1—I1^ii	111.407 (15)	N1—C1—C2^i	106.7 (4)
I3—Cd1—I2	112.16 (2)	N1—C1—H1A	110.4
N2—Ni1—I1	86.14 (11)	N1—C1—H1B	110.4
N2^i—Ni1—I1	93.86 (11)	C2^i—C1—H1A	110.4
N2^i—Ni1—N2	180.0	C2^i—C1—H1B	110.4
N1^i—Ni1—I1	91.78 (11)	H1A—C1—H1B	108.6
N1—Ni1—I1	88.22 (11)	N2—C5—H5A	109.2
N1—Ni1—N2^i	86.35 (16)	N2—C5—H5B	109.2
N1^i—Ni1—N2^i	93.65 (16)	N2—C5—C4	111.9 (4)
N1^i—Ni1—N2	86.35 (16)	H5A—C5—H5B	107.9
N1—Ni1—N2	93.65 (16)	C4—C5—H5A	109.2
N1^i—Ni1—N1	180.0	C4—C5—H5B	109.2
Ni1—N2—H2	102.8	C5—C4—H4A	109.1
C2—N2—Ni1	108.5 (3)	C5—C4—H4B	109.1
C2—N2—H2	114.3	C5—C4—C3	112.4 (4)
C2—N2—C5	110.4 (4)	H4A—C4—H4B	107.9
C5—N2—Ni1	119.9 (3)	C3—C4—H4A	109.1
C5—N2—H2	100.7	C3—C4—H4B	109.1
Ni1—N1—H1	101.9	N1—C3—C4	111.3 (4)
C1—N1—Ni1	109.0 (3)	N1—C3—H3A	109.4
C1—N1—H1	114.4	N1—C3—H3B	109.4
C1—N1—C3	110.1 (4)	C4—C3—H3A	109.4
C3—N1—Ni1	120.4 (3)	C4—C3—H3B	109.4
C3—N1—H1	100.7	H3A—C3—H3B	108.0
N2—C2—H2A	110.3
Ni1—N2—C2—C1^i	−39.7 (5)	C2—N2—C5—C4	−177.0 (4)
Ni1—N2—C5—C4	55.7 (5)	C1—N1—C3—C4	176.4 (4)
Ni1—N1—C1—C2^i	39.1 (5)	C5—N2—C2—C1^i	−173.1 (4)
Ni1—N1—C3—C4	−55.5 (5)	C5—C4—C3—N1	66.9 (5)
N2—C5—C4—C3	−67.2 (6)	C3—N1—C1—C2^i	173.2 (4)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, −y+3/2, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···I1	0.91	3.22	3.829 (4)	127
N2—H2···I1	0.91	3.15	3.768 (4)	126
N1—H1···I2	0.91	3.03	3.742 (4)	137
N2—H2···I3^iii	0.91	3.14	3.881 (4)	140

Symmetry code: (iii) x+1/2, y, −z+3/2.

Triiodido-1κ³I-µ-iodido-(1,4,8,11-tetraazacyclotetradecane-2κ⁴N)cadmium(II)zinc(II) (II)

Crystal data

[CdZnI4(C10H24N4)]	Dx = 2.693 Mg m^−3
Mr = 885.70	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pnma	Cell parameters from 3723 reflections
a = 15.6013 (3) Å	θ = 2.4–28.5°
b = 17.2644 (3) Å	µ = 7.72 mm^−1
c = 8.1099 (2) Å	T = 293 K
V = 2184.38 (8) Å^3	Prism, clear light colourless
Z = 4	0.15 × 0.1 × 0.1 mm
F(000) = 1608

Data collection

Rigaku Xcalibur Eos diffractometer	2582 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source	2096 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.031
Detector resolution: 16.1593 pixels mm^-1	θmax = 28.3°, θmin = 2.4°
ω scans	h = −20→18
Absorption correction: multi-scan (CrysAlisPro; Rigaku OD, 2022)	k = −20→21
Tmin = 0.426, Tmax = 1.000	l = −10→9
9158 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.032	H-atom parameters constrained
wR(F^2) = 0.065	w = 1/[σ^2(Fo^2) + (0.0226P)^2 + 2.0518P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
2582 reflections	Δρmax = 1.36 e Å^−3
100 parameters	Δρmin = −0.94 e Å^−3
0 restraints

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
I1	0.60630 (2)	0.61948 (2)	0.72972 (4)	0.04273 (11)
I2	0.65629 (3)	0.750000	0.25522 (7)	0.04439 (14)
I3	0.85889 (3)	0.750000	0.67325 (8)	0.04858 (15)
Cd1	0.68815 (3)	0.750000	0.59194 (7)	0.04059 (15)
Zn1	0.50999 (12)	0.51552 (8)	0.5195 (2)	0.0325 (4)	0.5
N1	0.5302 (3)	0.5688 (2)	0.3001 (5)	0.0365 (10)
H1	0.553580	0.612411	0.344223	0.044*
N2	0.3925 (2)	0.5640 (2)	0.5681 (5)	0.0382 (10)
H2	0.413021	0.607917	0.616123	0.046*
C1	0.5928 (4)	0.5255 (3)	0.2012 (6)	0.0472 (14)
H1A	0.623595	0.560764	0.129340	0.057*
H1B	0.563348	0.487810	0.132915	0.057*
C2	0.3449 (3)	0.5153 (3)	0.6856 (8)	0.0504 (15)
H2A	0.310992	0.477403	0.626059	0.060*
H2B	0.306174	0.547248	0.750024	0.060*
C3	0.4573 (3)	0.5993 (3)	0.2050 (6)	0.0437 (13)
H3A	0.427594	0.556651	0.152125	0.052*
H3B	0.478559	0.633453	0.119263	0.052*
C4	0.3943 (4)	0.6438 (3)	0.3148 (8)	0.0552 (16)
H4A	0.426472	0.681033	0.379528	0.066*
H4B	0.355727	0.672860	0.244098	0.066*
C5	0.3405 (3)	0.5950 (3)	0.4320 (7)	0.0477 (14)
H5A	0.294530	0.626459	0.476734	0.057*
H5B	0.314889	0.552420	0.371555	0.057*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.0457 (2)	0.03772 (19)	0.0448 (2)	−0.01092 (14)	−0.00578 (17)	0.00554 (15)
I2	0.0440 (3)	0.0406 (3)	0.0485 (3)	0.000	0.0018 (2)	0.000
I3	0.0348 (3)	0.0515 (3)	0.0595 (4)	0.000	−0.0069 (3)	0.000
Cd1	0.0354 (3)	0.0320 (3)	0.0543 (4)	0.000	−0.0033 (3)	0.000
Zn1	0.0297 (9)	0.0377 (11)	0.0302 (9)	0.0088 (7)	0.0030 (7)	0.0069 (7)
N1	0.043 (2)	0.034 (2)	0.032 (2)	−0.0040 (18)	−0.004 (2)	0.0008 (17)
N2	0.032 (2)	0.036 (2)	0.046 (3)	0.0004 (17)	−0.002 (2)	−0.0030 (19)
C1	0.054 (3)	0.053 (3)	0.035 (3)	−0.011 (3)	0.017 (3)	−0.002 (2)
C2	0.035 (3)	0.050 (3)	0.066 (4)	0.000 (2)	0.016 (3)	−0.005 (3)
C3	0.053 (3)	0.040 (3)	0.038 (3)	−0.003 (2)	−0.010 (3)	0.010 (2)
C4	0.062 (4)	0.038 (3)	0.066 (4)	0.011 (3)	−0.027 (3)	0.007 (3)
C5	0.034 (3)	0.045 (3)	0.064 (4)	0.009 (2)	−0.005 (3)	−0.003 (3)

Geometric parameters (Å, º)

I1—Cd1	2.8208 (5)	C1—H1A	0.9700
I1—Zn1	2.8957 (11)	C1—H1B	0.9700
I2—Cd1	2.7756 (8)	C1—C2^i	1.512 (8)
I3—Cd1	2.7442 (7)	C2—H2A	0.9700
Zn1—N1	2.027 (4)	C2—H2B	0.9700
Zn1—N1^i	2.157 (4)	C3—H3A	0.9700
Zn1—N2^i	2.169 (4)	C3—H3B	0.9700
Zn1—N2	2.053 (4)	C3—C4	1.534 (8)
N1—H1	0.9100	C4—H4A	0.9700
N1—C1	1.468 (6)	C4—H4B	0.9700
N1—C3	1.471 (6)	C4—C5	1.522 (8)
N2—H2	0.9101	C5—H5A	0.9700
N2—C2	1.472 (6)	C5—H5B	0.9700
N2—C5	1.470 (6)
Cd1—I1—Zn1	119.79 (4)	C5—N2—Zn1^i	111.8 (3)
I1—Cd1—I1^ii	106.04 (2)	C5—N2—H2	102.3
I2—Cd1—I1	107.978 (16)	C5—N2—C2	114.5 (4)
I2—Cd1—I1^ii	107.978 (16)	N1—C1—H1A	109.8
I3—Cd1—I1^ii	110.135 (17)	N1—C1—H1B	109.8
I3—Cd1—I1	110.135 (17)	N1—C1—C2^i	109.5 (4)
I3—Cd1—I2	114.22 (3)	H1A—C1—H1B	108.2
N1^i—Zn1—I1	99.78 (12)	C2^i—C1—H1A	109.8
N1—Zn1—I1	98.91 (12)	C2^i—C1—H1B	109.8
N1—Zn1—N1^i	161.17 (7)	N2—C2—C1^i	109.5 (4)
N1—Zn1—N2^i	83.73 (17)	N2—C2—H2A	109.8
N1^i—Zn1—N2^i	89.93 (16)	N2—C2—H2B	109.8
N1—Zn1—N2	97.02 (18)	C1^i—C2—H2A	109.8
N2—Zn1—I1	95.59 (12)	C1^i—C2—H2B	109.8
N2^i—Zn1—I1	102.79 (12)	H2A—C2—H2B	108.2
N2—Zn1—N1^i	83.43 (17)	N1—C3—H3A	109.3
N2—Zn1—N2^i	161.28 (6)	N1—C3—H3B	109.3
Zn1—N1—Zn1^i	18.83 (7)	N1—C3—C4	111.8 (4)
Zn1^i—N1—H1	114.1	H3A—C3—H3B	107.9
Zn1—N1—H1	95.3	C4—C3—H3A	109.3
C1—N1—Zn1^i	102.7 (3)	C4—C3—H3B	109.3
C1—N1—Zn1	110.6 (3)	C3—C4—H4A	108.3
C1—N1—H1	111.7	C3—C4—H4B	108.3
C1—N1—C3	114.2 (4)	H4A—C4—H4B	107.4
C3—N1—Zn1^i	111.9 (3)	C5—C4—C3	116.0 (4)
C3—N1—Zn1	120.2 (3)	C5—C4—H4A	108.3
C3—N1—H1	102.7	C5—C4—H4B	108.3
Zn1—N2—Zn1^i	18.72 (6)	N2—C5—C4	111.5 (4)
Zn1^i—N2—H2	114.9	N2—C5—H5A	109.3
Zn1—N2—H2	96.2	N2—C5—H5B	109.3
C2—N2—Zn1^i	101.8 (3)	C4—C5—H5A	109.3
C2—N2—Zn1	110.0 (3)	C4—C5—H5B	109.3
C2—N2—H2	112.1	H5A—C5—H5B	108.0
C5—N2—Zn1	119.8 (3)
Zn1—N1—C1—C2^i	−30.3 (5)	Zn1—N2—C5—C4	−45.3 (5)
Zn1^i—N1—C1—C2^i	−48.2 (4)	N1—C3—C4—C5	−71.7 (6)
Zn1^i—N1—C3—C4	63.8 (5)	C1—N1—C3—C4	180.0 (4)
Zn1—N1—C3—C4	45.0 (5)	C2—N2—C5—C4	−179.3 (4)
Zn1^i—N2—C2—C1^i	48.1 (5)	C3—N1—C1—C2^i	−169.5 (4)
Zn1—N2—C2—C1^i	30.6 (5)	C3—C4—C5—N2	71.8 (6)
Zn1^i—N2—C5—C4	−64.2 (5)	C5—N2—C2—C1^i	168.9 (4)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, −y+3/2, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···I2	0.91	2.95	3.714 (4)	142
N2—H2···I3^iii	0.91	3.11	3.871 (4)	143

Symmetry code: (iii) x−1/2, y, −z+3/2.