Room-temperature ferroelasticity and unusual sequence of phase transitions in the crystal of (N2H5)3[CdCl5]

Krawczyk, M.K.; Czapla, Z.; Ingram, A.; Kozdraś, A.; Lis, T.; Przesławski, J.

doi:10.1107/S2052520621004935

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Room-temperature ferroelasticity and unusual sequence of phase transitions in the crystal of (N₂H₅)₃[CdCl₅]

M. K. Krawczyk, Z. Czapla, A. Ingram, A. Kozdraś, T. Lis and J. Przesławski

On the basis of thermal analysis (DSC, DTA, DTG), single crystal X-ray diffraction experiments, dielectric studies and optical observation, it is found that the (N₂H₅)₃[CdCl₅] crystal exhibits several structural phase transitions. At room temperature, the studied crystal exhibits ferroelastic properties and undergoes phase transition from the monoclinic to the orthorhombic phase on heating above 327 K. Upon subsequent cooling, two structural phase transitions at about 323 and 319 K are observed, where the crystal adopts orthorhombic symmetry. The presented phase transitions are unique due to the fact the first heating run results in different structural changes compared to those observed during cooling and subsequent heating/cooling runs. In the studied crystal, N₂H₅⁺ ions and 1D chains built up from {CdCl₅}³⁻ units bridged by Cl atoms occur. The phase transitions observed can be associated with reorientation of cations and partial disorder of cations as well as Cl atoms.

Keywords: phase transition; crystal structure; electric permittivity; ferroelastic domain structure; halogenocadmates(II).

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520621004935/xk5080sup1.cif Contains datablocks global, phase_I, phase_II, phase_III-321K, phase_III-324K, phase_IV, phase_V, phase_I_Pc
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520621004935/xk5080phase_Isup2.hkl Contains datablock phase_I
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520621004935/xk5080phase_IIsup3.hkl Contains datablock phase_II
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520621004935/xk5080phase_III-321Ksup4.hkl Contains datablock phase_III-321K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520621004935/xk5080phase_III-324Ksup5.hkl Contains datablock phase_III-324K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520621004935/xk5080phase_IVsup6.hkl Contains datablock phase_IV
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520621004935/xk5080phase_Vsup7.hkl Contains datablock phase_V
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520621004935/xk5080phase_I_Pcsup8.hkl Contains datablock phase_I_Pc
	Portable Document Format (PDF) file https://doi.org/10.1107/S2052520621004935/xk5080sup9.pdf Including extra tables and figures

CCDC references: 2082966; 2082967; 2082968; 2082969; 2082970; 2082971; 2082972

Computing details top

Data collection: CrysAlis PRO 1.171.39.46 (Rigaku OD, 2018) for phase_I, phase_I_Pc; CrysAlis PRO, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) for phase_II, phase_III-321K, phase_IV, phase_V; CrysAlis PRO, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) for phase_III-324K. Cell refinement: CrysAlis PRO 1.171.39.46 (Rigaku OD, 2018) for phase_I, phase_I_Pc; CrysAlis PRO, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) for phase_II, phase_III-321K, phase_IV, phase_V; CrysAlis PRO, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) for phase_III-324K. Data reduction: CrysAlis PRO 1.171.39.46 (Rigaku OD, 2018) for phase_I, phase_I_Pc; CrysAlis PRO, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) for phase_II, phase_III-321K, phase_IV, phase_V; CrysAlis PRO, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) for phase_III-324K. For all structures, program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2014).

(phase_I) top

Crystal data top

CdCl₅H₁₅N₆	F(000) = 3040
M_r = 388.83	D_x = 2.150 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 22.646 (6) Å	Cell parameters from 6101 reflections
b = 7.4535 (18) Å	θ = 3.7–30.2°
c = 28.464 (7) Å	µ = 2.90 mm⁻¹
β = 90.03 (3)°	T = 280 K
V = 4804 (2) Å³	Needle, colourless
Z = 16	1.05 × 0.07 × 0.05 mm

Data collection top

Xcalibur with CCD Ruby detector diffractometer	6835 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.026
ω scans	θ_max = 26.0°, θ_min = 3.4°
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −26→27
T_min = 0.315, T_max = 0.875	k = −9→9
35653 measured reflections	l = −35→35
9242 independent reflections

Refinement top

Refinement on F²	Hydrogen site location: difference Fourier map
Least-squares matrix: full	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.067	w = 1/[σ²(F_o²) + (0.0547P)² + 29.7238P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.184	(Δ/σ)_max = 0.001
S = 1.20	Δρ_max = 1.09 e Å⁻³
9242 reflections	Δρ_min = −1.49 e Å⁻³
516 parameters	Extinction correction: SHELXL-2014/7 (Sheldrick 2014, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
18 restraints	Extinction coefficient: 0.00044 (4)

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cd1	0.24994 (2)	0.74996 (6)	0.43384 (2)	0.02770 (17)
Cd2	0.24999 (2)	0.25077 (6)	0.57025 (2)	0.02392 (17)
Cd3	0.50288 (2)	0.75602 (6)	0.68192 (2)	0.02452 (17)
Cd4	−0.00298 (2)	0.74398 (6)	0.18192 (2)	0.02452 (17)
Cl1	0.36416 (14)	0.7458 (13)	0.44141 (17)	0.0783 (14)	0.85 (2)
Cl01	0.3651 (7)	0.811 (3)	0.4514 (7)	0.026 (6)*	0.15 (2)
Cl2	0.13588 (15)	0.7422 (14)	0.44108 (17)	0.0818 (15)	0.85 (2)
Cl02	0.1344 (9)	0.810 (3)	0.4496 (9)	0.038 (7)*	0.15 (2)
Cl3	0.24946 (12)	1.0053 (2)	0.50203 (6)	0.0564 (7)
Cl4	0.25040 (12)	0.4883 (3)	0.37552 (7)	0.0533 (6)
Cl5	0.24936 (16)	0.9879 (3)	0.37043 (7)	0.0734 (9)
Cl6	0.25051 (11)	0.5052 (2)	0.50349 (6)	0.0541 (6)
Cl7	0.36535 (11)	0.2520 (5)	0.56365 (9)	0.0766 (10)
Cl8	0.13473 (10)	0.2561 (4)	0.56315 (9)	0.0746 (10)
Cl9	0.25057 (14)	0.4905 (3)	0.63387 (7)	0.0640 (8)
Cl10	0.24970 (8)	−0.0125 (2)	0.62937 (6)	0.0319 (4)
Cl11	0.38672 (8)	0.7135 (2)	0.68699 (7)	0.0328 (4)
Cl12	0.61667 (15)	0.7892 (11)	0.6921 (4)	0.0332 (12)	0.80 (5)
Cl21	0.6164 (7)	0.830 (6)	0.6997 (6)	0.025 (5)*	0.20 (5)
Cl13	0.51153 (8)	0.5053 (2)	0.75052 (6)	0.0321 (4)
Cl14	0.49527 (8)	1.0066 (2)	0.62085 (6)	0.0344 (4)
Cl15	0.51314 (9)	0.5047 (2)	0.62105 (6)	0.0357 (4)
Cl16	0.01166 (8)	0.4949 (2)	0.24952 (6)	0.0317 (4)
Cl17	0.11332 (8)	0.7867 (2)	0.18650 (7)	0.0330 (4)
Cl18	−0.11678 (18)	0.7128 (10)	0.1917 (5)	0.0299 (15)	0.69 (6)
Cl81	−0.1165 (5)	0.678 (5)	0.1993 (5)	0.030 (3)*	0.31 (6)
Cl19	0.00429 (8)	0.4924 (2)	0.12102 (6)	0.0344 (4)
Cl20	−0.01360 (9)	0.9942 (2)	0.12090 (6)	0.0349 (4)
N1	0.1371 (2)	0.1750 (8)	0.6826 (2)	0.0311 (13)
H1A	0.1502	0.1633	0.6533	0.047*
H1B	0.1267	0.0680	0.6938	0.047*
N2	0.0875 (3)	0.2921 (9)	0.6826 (3)	0.0462 (18)
H2A	0.0714	0.2915	0.7111	0.069*
H2B	0.0611	0.2547	0.6616	0.069*
H2C	0.0990	0.4030	0.6754	0.069*
N3	0.4122 (3)	0.2908 (8)	0.6832 (3)	0.0438 (17)
H3A	0.4002	0.4025	0.6777	0.066*
H3B	0.4380	0.2579	0.6613	0.066*
H3C	0.4293	0.2856	0.7114	0.066*
N4	0.3629 (2)	0.1730 (8)	0.6827 (2)	0.0310 (13)
H4A	0.3731	0.0673	0.6948	0.047*
H4B	0.3510	0.1580	0.6532	0.047*
N5	0.2496 (2)	0.7760 (6)	0.72462 (17)	0.0208 (11)
H5A	0.2175	0.7626	0.7069	0.031*
H5B	0.2817	0.7617	0.7069	0.031*
N6	0.2497 (3)	0.6439 (7)	0.76110 (17)	0.0269 (13)
H6A	0.2825	0.6546	0.7781	0.040*
H6B	0.2481	0.5347	0.7486	0.040*
H6C	0.2184	0.6608	0.7795	0.040*
N7	0.2500 (3)	0.2777 (6)	0.72883 (17)	0.0215 (11)
H7A	0.2174	0.2657	0.7116	0.032*
H7B	0.2816	0.2617	0.7107	0.032*
N8	0.2499 (2)	0.1440 (6)	0.76592 (16)	0.0184 (11)
H8A	0.2810	0.1609	0.7846	0.028*
H8B	0.2518	0.0351	0.7532	0.028*
H8C	0.2169	0.1539	0.7827	0.028*
N9	0.0932 (5)	0.7199 (11)	0.8168 (4)	0.056 (4)	0.82 (2)
H9A	0.1038	0.6050	0.8181	0.084*	0.82 (2)
H9B	0.0701	0.7376	0.7919	0.084*	0.82 (2)
H9C	0.0736	0.7487	0.8429	0.084*	0.82 (2)
N10	0.1438 (4)	0.8276 (11)	0.8123 (3)	0.036 (2)	0.82 (2)
H10A	0.1565	0.8587	0.8408	0.054*	0.82 (2)
H10B	0.1349	0.9258	0.7960	0.054*	0.82 (2)
N11	0.1184 (19)	0.728 (5)	0.8439 (15)	0.039 (12)*	0.18 (2)
H11A	0.1331	0.6193	0.8500	0.059*	0.18 (2)
H11B	0.0811	0.7326	0.8536	0.059*	0.18 (2)
H11C	0.1396	0.8104	0.8589	0.059*	0.18 (2)
N12	0.1247 (15)	0.764 (4)	0.7937 (12)	0.017 (9)*	0.18 (2)
H12A	0.1437	0.8666	0.7883	0.026*	0.18 (2)
H12B	0.0881	0.7718	0.7824	0.026*	0.18 (2)
N13	0.3889 (6)	0.8198 (18)	0.5678 (4)	0.039 (4)*	0.502 (16)
H13A	0.3794	0.9352	0.5651	0.059*	0.502 (16)
H13B	0.4112	0.7874	0.5435	0.059*	0.502 (16)
H13C	0.4089	0.8025	0.5943	0.059*	0.502 (16)
N14	0.3371 (6)	0.713 (2)	0.5673 (5)	0.040 (4)*	0.502 (16)
H14A	0.3447	0.6071	0.5802	0.060*	0.502 (16)
H14B	0.3094	0.7693	0.5839	0.060*	0.502 (16)
N15	0.3951 (6)	0.6711 (19)	0.5651 (5)	0.044 (4)*	0.498 (16)
H15A	0.3848	0.5652	0.5532	0.066*	0.498 (16)
H15B	0.4114	0.6553	0.5933	0.066*	0.498 (16)
N16	0.3435 (7)	0.779 (2)	0.5683 (6)	0.054 (5)*	0.498 (16)
H16A	0.3236	0.7482	0.5940	0.081*	0.498 (16)
H16B	0.3206	0.7641	0.5432	0.081*	0.498 (16)
H16C	0.3545	0.8931	0.5703	0.081*	0.498 (16)
N17	0.3564 (3)	0.8261 (11)	0.8127 (3)	0.039 (2)	0.842 (17)
H17A	0.3445	0.8627	0.8409	0.058*	0.842 (17)
H17B	0.3653	0.9210	0.7951	0.058*	0.842 (17)
N18	0.4067 (4)	0.7177 (12)	0.8176 (4)	0.059 (3)	0.842 (17)
H18A	0.4284	0.7265	0.7916	0.088*	0.842 (17)
H18B	0.3955	0.6042	0.8216	0.088*	0.842 (17)
H18C	0.4279	0.7531	0.8422	0.088*	0.842 (17)
N19	0.3763 (16)	0.767 (4)	0.7954 (9)	0.011 (8)*	0.158 (17)
H19B	0.3653	0.6692	0.7796	0.017*	0.158 (17)
H19C	0.4114	0.8033	0.7850	0.017*	0.158 (17)
N20	0.381 (2)	0.730 (5)	0.8443 (10)	0.029 (11)*	0.158 (17)
H20A	0.4028	0.8135	0.8588	0.044*	0.158 (17)
H20B	0.3987	0.6232	0.8480	0.044*	0.158 (17)
H20C	0.3454	0.7264	0.8567	0.044*	0.158 (17)
N21	0.1622 (6)	0.717 (3)	0.5670 (6)	0.039 (4)	0.564 (17)
H21A	0.1772	0.7144	0.5381	0.058*	0.564 (17)
H21B	0.1885	0.7639	0.5867	0.058*	0.564 (17)
H21C	0.1536	0.6054	0.5760	0.058*	0.564 (17)
N22	0.1111 (6)	0.8213 (18)	0.5662 (4)	0.046 (4)	0.564 (17)
H22A	0.0889	0.7917	0.5907	0.068*	0.564 (17)
H22B	0.1207	0.9371	0.5680	0.068*	0.564 (17)
N23	0.1055 (6)	0.670 (2)	0.5647 (5)	0.042 (5)*	0.436 (17)
H23A	0.1159	0.5622	0.5542	0.062*	0.436 (17)
H23B	0.0906	0.6601	0.5935	0.062*	0.436 (17)
N24	0.1568 (12)	0.780 (3)	0.5663 (12)	0.064 (11)*	0.436 (17)
H24A	0.1477	0.8857	0.5788	0.096*	0.436 (17)
H24B	0.1701	0.7956	0.5371	0.096*	0.436 (17)
H24C	0.1847	0.7274	0.5836	0.096*	0.436 (17)
N25	0.6141 (8)	0.683 (3)	0.5682 (7)	0.047 (6)*	0.395 (17)
H25A	0.5971	0.7162	0.5950	0.071*	0.395 (17)
H25B	0.6231	0.5671	0.5694	0.071*	0.395 (17)
N26	0.6665 (7)	0.786 (3)	0.5625 (7)	0.045 (5)*	0.395 (17)
H26A	0.6610	0.8973	0.5731	0.067*	0.395 (17)
H26B	0.6750	0.7901	0.5320	0.067*	0.395 (17)
H26C	0.6962	0.7352	0.5780	0.067*	0.395 (17)
N27	0.6112 (8)	0.834 (3)	0.5616 (7)	0.043 (6)*	0.342 (16)
H27A	0.5844	0.8123	0.5838	0.064*	0.342 (16)
H27B	0.5954	0.8128	0.5335	0.064*	0.342 (16)
H27C	0.6228	0.9477	0.5633	0.064*	0.342 (16)
N28	0.6595 (12)	0.714 (4)	0.5690 (11)	0.064 (8)*	0.342 (16)
H28A	0.6866	0.7702	0.5861	0.096*	0.342 (16)
H28B	0.6748	0.6843	0.5412	0.096*	0.342 (16)
N29	0.6386 (16)	0.779 (5)	0.5922 (10)	0.069 (11)*	0.263 (17)
H29A	0.6755	0.8193	0.5943	0.103*	0.263 (17)
H29B	0.6339	0.6867	0.6116	0.103*	0.263 (17)
H29C	0.6137	0.8663	0.6000	0.103*	0.263 (17)
N30	0.6253 (16)	0.730 (5)	0.5452 (10)	0.062 (10)*	0.263 (17)
H30A	0.6314	0.6121	0.5428	0.093*	0.263 (17)
H30B	0.6494	0.7872	0.5256	0.093*	0.263 (17)
N31	0.0013 (6)	0.284 (3)	0.5251 (4)	0.086 (7)	0.65 (2)
H31A	0.0102	0.4001	0.5256	0.129*	0.65 (2)
H31B	0.0279	0.2230	0.5417	0.129*	0.65 (2)
H31C	−0.0344	0.2675	0.5376	0.129*	0.65 (2)
N32	0.0012 (6)	0.224 (4)	0.4792 (4)	0.086 (7)	0.65 (2)
H32A	0.0098	0.1072	0.4788	0.130*	0.65 (2)
H32B	0.0281	0.2837	0.4628	0.130*	0.65 (2)
N33	0.0000 (11)	0.339 (3)	0.4916 (12)	0.052 (7)*	0.35 (2)
H33A	0.0028	0.4186	0.5147	0.078*	0.35 (2)
H33B	0.0301	0.3531	0.4718	0.078*	0.35 (2)
N34	0.0018 (11)	0.162 (3)	0.5127 (11)	0.052 (8)*	0.35 (2)
H34A	0.0390	0.1232	0.5135	0.078*	0.35 (2)
H34B	−0.0196	0.0882	0.4949	0.078*	0.35 (2)
H34C	−0.0128	0.1632	0.5417	0.078*	0.35 (2)
N35	0.1663 (8)	0.211 (3)	0.4346 (8)	0.050 (6)*	0.373 (17)
H35A	0.1840	0.2323	0.4620	0.075*	0.373 (17)
H35B	0.1901	0.2441	0.4113	0.075*	0.373 (17)
H35C	0.1584	0.0945	0.4322	0.075*	0.373 (17)
N36	0.1141 (8)	0.316 (3)	0.4313 (8)	0.045 (6)*	0.373 (17)
H36B	0.0905	0.2671	0.4097	0.068*	0.373 (17)
H36C	0.1220	0.4286	0.4235	0.068*	0.373 (17)
N37	0.1112 (7)	0.168 (3)	0.4382 (6)	0.045 (6)*	0.393 (17)
H37A	0.1267	0.0697	0.4509	0.068*	0.393 (17)
H37B	0.0926	0.1392	0.4117	0.068*	0.393 (17)
N38	0.1590 (11)	0.287 (4)	0.4296 (10)	0.074 (8)*	0.393 (17)
H38A	0.1741	0.3280	0.4564	0.112*	0.393 (17)
H38B	0.1444	0.3781	0.4131	0.112*	0.393 (17)
H38C	0.1872	0.2329	0.4131	0.112*	0.393 (17)
N39	0.1236 (15)	0.272 (5)	0.4532 (10)	0.046 (9)*	0.234 (16)
H39A	0.1433	0.1986	0.4723	0.069*	0.234 (16)
H39B	0.1353	0.3841	0.4580	0.069*	0.234 (16)
N40	0.1390 (15)	0.221 (4)	0.4068 (9)	0.048 (9)*	0.234 (16)
H40A	0.1434	0.3192	0.3896	0.073*	0.234 (16)
H40B	0.1088	0.1566	0.3958	0.073*	0.234 (16)
H40C	0.1718	0.1554	0.4056	0.073*	0.234 (16)
N41	0.4977 (8)	0.742 (3)	0.4728 (5)	0.046 (5)*	0.471 (18)
H41A	0.5273	0.8021	0.4597	0.069*	0.471 (18)
H41B	0.4635	0.7857	0.4627	0.069*	0.471 (18)
H41C	0.5004	0.6263	0.4649	0.069*	0.471 (18)
N42	0.5015 (7)	0.758 (3)	0.5216 (5)	0.042 (4)*	0.471 (18)
H42A	0.4740	0.6889	0.5348	0.063*	0.471 (18)
H42B	0.4955	0.8716	0.5297	0.063*	0.471 (18)
N43	0.4992 (12)	0.659 (3)	0.5140 (11)	0.036 (8)*	0.242 (18)
H43A	0.5332	0.6144	0.5245	0.054*	0.242 (18)
H43B	0.4916	0.6153	0.4856	0.054*	0.242 (18)
H43C	0.4702	0.6285	0.5336	0.054*	0.242 (18)
N44	0.5045 (11)	0.852 (3)	0.5112 (12)	0.030 (7)*	0.242 (18)
H44A	0.4787	0.9004	0.5310	0.045*	0.242 (18)
H44B	0.4964	0.8878	0.4821	0.045*	0.242 (18)
N45	0.4993 (11)	0.845 (3)	0.4847 (12)	0.047 (8)*	0.287 (18)
H45A	0.4650	0.8818	0.4967	0.070*	0.287 (18)
H45B	0.5031	0.8876	0.4556	0.070*	0.287 (18)
N46	0.5001 (11)	0.652 (3)	0.4840 (10)	0.039 (7)*	0.287 (18)
H46A	0.5276	0.6154	0.4639	0.058*	0.287 (18)
H46B	0.4650	0.6104	0.4750	0.058*	0.287 (18)
H46C	0.5084	0.6102	0.5126	0.058*	0.287 (18)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0335 (3)	0.0257 (3)	0.0238 (3)	0.0003 (2)	−0.0010 (2)	−0.00093 (18)
Cd2	0.0312 (3)	0.0194 (3)	0.0212 (3)	−0.00009 (19)	−0.0009 (2)	0.00043 (17)
Cd3	0.0288 (3)	0.0204 (3)	0.0244 (3)	0.00048 (19)	0.0014 (2)	0.00085 (18)
Cd4	0.0288 (3)	0.0205 (3)	0.0242 (3)	0.00045 (19)	−0.0003 (2)	−0.00109 (18)
Cl1	0.0288 (16)	0.118 (4)	0.088 (3)	−0.0083 (18)	0.0125 (15)	−0.050 (3)
Cl2	0.0262 (17)	0.118 (4)	0.101 (3)	0.0102 (19)	−0.0091 (15)	−0.051 (3)
Cl3	0.118 (2)	0.0271 (9)	0.0240 (10)	0.0003 (13)	−0.0001 (11)	−0.0091 (8)
Cl4	0.0972 (18)	0.0322 (10)	0.0303 (10)	0.0007 (11)	0.0001 (10)	−0.0048 (8)
Cl5	0.162 (3)	0.0301 (11)	0.0281 (10)	0.0012 (14)	−0.0018 (13)	0.0065 (8)
Cl6	0.104 (2)	0.0267 (9)	0.0314 (10)	0.0005 (12)	0.0012 (11)	0.0079 (8)
Cl7	0.0290 (12)	0.147 (3)	0.0543 (14)	−0.0031 (14)	0.0007 (10)	0.0303 (16)
Cl8	0.0271 (12)	0.142 (3)	0.0550 (14)	0.0027 (13)	−0.0002 (10)	0.0303 (15)
Cl9	0.144 (2)	0.0228 (9)	0.0253 (9)	−0.0009 (12)	0.0004 (12)	−0.0002 (8)
Cl10	0.0463 (10)	0.0212 (8)	0.0281 (8)	−0.0002 (8)	−0.0008 (7)	0.0065 (7)
Cl11	0.0240 (9)	0.0215 (8)	0.0529 (11)	0.0002 (7)	0.0008 (7)	−0.0017 (7)
Cl12	0.0225 (16)	0.0097 (18)	0.067 (2)	0.0008 (11)	−0.0061 (13)	−0.0012 (19)
Cl13	0.0384 (10)	0.0286 (9)	0.0293 (8)	−0.0068 (7)	−0.0073 (7)	0.0109 (7)
Cl14	0.0475 (11)	0.0291 (9)	0.0268 (9)	0.0062 (8)	0.0004 (7)	0.0085 (7)
Cl15	0.0499 (11)	0.0273 (9)	0.0300 (9)	0.0079 (8)	0.0041 (8)	−0.0052 (7)
Cl16	0.0368 (10)	0.0289 (9)	0.0293 (8)	0.0067 (7)	0.0072 (7)	0.0112 (7)
Cl17	0.0258 (9)	0.0203 (8)	0.0528 (11)	0.0000 (7)	−0.0032 (8)	0.0028 (7)
Cl18	0.021 (2)	0.006 (2)	0.063 (3)	0.0012 (12)	0.0051 (14)	0.0061 (19)
Cl19	0.0463 (11)	0.0293 (9)	0.0278 (9)	0.0066 (8)	−0.0023 (7)	−0.0084 (7)
Cl20	0.0475 (11)	0.0279 (9)	0.0293 (9)	0.0073 (8)	−0.0041 (7)	0.0050 (7)
N1	0.027 (3)	0.026 (3)	0.041 (3)	0.003 (3)	−0.004 (3)	−0.002 (3)
N2	0.045 (4)	0.025 (3)	0.068 (5)	0.001 (3)	−0.022 (4)	−0.002 (3)
N3	0.042 (4)	0.022 (3)	0.067 (5)	−0.001 (3)	0.013 (3)	−0.004 (3)
N4	0.023 (3)	0.028 (3)	0.042 (3)	−0.001 (3)	0.002 (3)	−0.003 (3)
N5	0.028 (3)	0.010 (2)	0.024 (3)	0.001 (2)	0.001 (2)	0.000 (2)
N6	0.050 (4)	0.013 (2)	0.018 (3)	−0.002 (2)	0.001 (2)	0.002 (2)
N7	0.033 (3)	0.010 (2)	0.021 (2)	0.001 (2)	0.000 (2)	0.0068 (19)
N8	0.025 (3)	0.016 (2)	0.015 (2)	0.000 (2)	−0.002 (2)	0.0060 (19)
N9	0.049 (6)	0.025 (4)	0.094 (9)	0.005 (4)	0.019 (6)	−0.011 (5)
N10	0.035 (5)	0.032 (4)	0.041 (5)	−0.006 (4)	0.001 (4)	−0.007 (4)
N17	0.035 (5)	0.036 (4)	0.045 (5)	0.011 (4)	−0.002 (4)	−0.011 (4)
N18	0.043 (6)	0.036 (5)	0.097 (9)	−0.002 (4)	−0.025 (6)	−0.009 (5)
N21	0.034 (8)	0.046 (10)	0.036 (7)	−0.009 (7)	−0.002 (5)	0.007 (7)
N22	0.040 (8)	0.037 (8)	0.059 (8)	0.006 (6)	0.005 (6)	−0.010 (6)
N31	0.039 (7)	0.18 (2)	0.038 (8)	0.006 (9)	0.000 (5)	−0.046 (10)
N32	0.048 (8)	0.18 (2)	0.030 (7)	−0.011 (10)	0.003 (5)	−0.042 (10)

Geometric parameters (Å, º) top

Cd1—Cl5	2.530 (2)	N18—H18C	0.8901
Cd1—Cl4	2.561 (2)	N19—N20	1.426 (19)
Cd1—Cl2	2.592 (4)	N19—H19B	0.8900
Cd1—Cl1	2.596 (3)	N19—H19C	0.8900
Cd1—Cl02	2.69 (2)	N20—H20A	0.8900
Cd1—Cl6	2.6940 (18)	N20—H20B	0.8900
Cd1—Cl01	2.694 (16)	N20—H20C	0.8900
Cd1—Cl3	2.7184 (18)	N21—N22	1.39 (2)
Cd2—Cl9	2.544 (2)	N21—H21A	0.8898
Cd2—Cl10	2.5848 (17)	N21—H21B	0.8900
Cd2—Cl8	2.618 (3)	N21—H21C	0.8901
Cd2—Cl7	2.619 (3)	N22—H22A	0.8879
Cd2—Cl3ⁱ	2.6681 (18)	N22—H22B	0.8914
Cd2—Cl6	2.6849 (18)	N23—N24	1.421 (18)
Cd3—Cl14	2.5570 (17)	N23—H23A	0.8900
Cd3—Cl15	2.5621 (18)	N23—H23B	0.8900
Cd3—Cl12	2.605 (4)	N24—H24A	0.8900
Cd3—Cl11	2.654 (2)	N24—H24B	0.8899
Cd3—Cl21	2.68 (2)	N24—H24C	0.8900
Cd3—Cl13ⁱⁱ	2.6941 (17)	N25—N26	1.422 (17)
Cd3—Cl13	2.7097 (17)	N25—H25A	0.8899
Cd4—Cl19	2.5593 (17)	N25—H25B	0.8900
Cd4—Cl20	2.5600 (17)	N26—H26A	0.8901
Cd4—Cl18	2.602 (4)	N26—H26B	0.8900
Cd4—Cl17	2.656 (2)	N26—H26C	0.8901
Cd4—Cl81	2.664 (14)	N27—N28	1.430 (18)
Cd4—Cl16	2.6941 (17)	N27—H27A	0.8900
Cd4—Cl16ⁱⁱⁱ	2.7101 (17)	N27—H27B	0.8900
Cl1—Cl01	0.565 (18)	N27—H27C	0.8900
Cl2—Cl02	0.56 (2)	N28—H28A	0.8900
Cl3—Cd2^iv	2.6681 (18)	N28—H28B	0.8899
Cl13—Cd3^v	2.6942 (17)	N29—N30	1.420 (19)
Cl16—Cd4^vi	2.7101 (17)	N29—H29A	0.8900
N1—N2	1.423 (8)	N29—H29B	0.8900
N1—H1A	0.8899	N29—H29C	0.8900
N1—H1B	0.8900	N30—H30A	0.8900
N2—H2A	0.8899	N30—H30B	0.8900
N2—H2B	0.8901	N31—N32	1.381 (14)
N2—H2C	0.8900	N31—H31A	0.8900
N3—N4	1.420 (8)	N31—H31B	0.8901
N3—H3A	0.8900	N31—H31C	0.8900
N3—H3B	0.8899	N32—H32A	0.8900
N3—H3C	0.8900	N32—H32B	0.8899
N4—H4A	0.8901	N33—N34	1.450 (18)
N4—H4B	0.8900	N33—H33A	0.8899
N5—N6	1.431 (7)	N33—H33B	0.8899
N5—H5A	0.8901	N34—H34A	0.8900
N5—H5B	0.8900	N34—H34B	0.8900
N6—H6A	0.8901	N34—H34C	0.8901
N6—H6B	0.8900	N35—N36	1.420 (17)
N6—H6C	0.8899	N35—H35A	0.8900
N7—N8	1.451 (6)	N35—H35B	0.8899
N7—H7A	0.8901	N35—H35C	0.8900
N7—H7B	0.8899	N36—H36B	0.8901
N8—H8A	0.8901	N36—H36C	0.8900
N8—H8B	0.8900	N37—N38	1.421 (18)
N8—H8C	0.8899	N37—H37A	0.8900
N9—N10	1.405 (14)	N37—H37B	0.8901
N9—H9A	0.8900	N38—H38A	0.8901
N9—H9B	0.8901	N38—H38B	0.8900
N9—H9C	0.8899	N38—H38C	0.8900
N10—H10A	0.8900	N39—N40	1.415 (19)
N10—H10B	0.8900	N39—H39A	0.8900
N11—N12	1.46 (5)	N39—H39B	0.8900
N11—H11A	0.8900	N40—H40A	0.8900
N11—H11B	0.8899	N40—H40B	0.8901
N11—H11C	0.8900	N40—H40C	0.8900
N12—H12A	0.8900	N41—N42	1.396 (14)
N12—H12B	0.8901	N41—H41A	0.8900
N13—N14	1.418 (15)	N41—H41B	0.8901
N13—H13A	0.8900	N41—H41C	0.8900
N13—H13B	0.8899	N42—H42A	0.8900
N13—H13C	0.8901	N42—H42B	0.8900
N14—H14A	0.8900	N43—N44	1.443 (18)
N14—H14B	0.8899	N43—H43A	0.8900
N15—N16	1.421 (15)	N43—H43B	0.8900
N15—H15A	0.8901	N43—H43C	0.8900
N15—H15B	0.8901	N44—H44A	0.8900
N16—H16A	0.8900	N44—H44B	0.8900
N16—H16B	0.8901	N45—N46	1.442 (18)
N16—H16C	0.8900	N45—H45A	0.8899
N17—N18	1.404 (12)	N45—H45B	0.8900
N17—H17A	0.8900	N46—H46A	0.8899
N17—H17B	0.8900	N46—H46B	0.8901
N18—H18A	0.8899	N46—H46C	0.8900
N18—H18B	0.8900

Cl5—Cd1—Cl4	94.10 (7)	N14—N13—H13C	110.4
Cl5—Cd1—Cl2	93.87 (18)	H13A—N13—H13C	109.5
Cl4—Cd1—Cl2	92.2 (2)	H13B—N13—H13C	109.5
Cl5—Cd1—Cl1	94.16 (16)	N13—N14—H14A	109.4
Cl4—Cd1—Cl1	92.3 (2)	N13—N14—H14B	108.3
Cl2—Cd1—Cl1	170.47 (14)	H14A—N14—H14B	109.5
Cl5—Cd1—Cl02	89.9 (4)	N16—N15—H15A	108.0
Cl4—Cd1—Cl02	103.8 (7)	N16—N15—H15B	110.9
Cl2—Cd1—Cl02	12.0 (5)	H15A—N15—H15B	109.5
Cl1—Cd1—Cl02	163.1 (7)	N15—N16—H16A	108.9
Cl5—Cd1—Cl6	178.12 (7)	N15—N16—H16B	111.2
Cl4—Cd1—Cl6	87.78 (6)	H16A—N16—H16B	109.5
Cl2—Cd1—Cl6	86.03 (16)	N15—N16—H16C	108.3
Cl1—Cd1—Cl6	85.77 (15)	H16A—N16—H16C	109.5
Cl02—Cd1—Cl6	89.7 (3)	H16B—N16—H16C	109.5
Cl5—Cd1—Cl01	91.0 (3)	N18—N17—H17A	109.4
Cl4—Cd1—Cl01	104.2 (6)	N18—N17—H17B	109.1
Cl2—Cd1—Cl01	162.5 (6)	H17A—N17—H17B	109.5
Cl1—Cd1—Cl01	12.1 (4)	N17—N18—H18A	108.9
Cl02—Cd1—Cl01	151.9 (9)	N17—N18—H18B	109.3
Cl6—Cd1—Cl01	88.5 (3)	H18A—N18—H18B	109.5
Cl5—Cd1—Cl3	91.07 (7)	N17—N18—H18C	110.2
Cl4—Cd1—Cl3	174.83 (6)	H18A—N18—H18C	109.5
Cl2—Cd1—Cl3	87.4 (2)	H18B—N18—H18C	109.5
Cl1—Cd1—Cl3	87.3 (2)	N20—N19—H19B	110.9
Cl02—Cd1—Cl3	76.2 (6)	N20—N19—H19C	108.2
Cl6—Cd1—Cl3	87.05 (6)	H19B—N19—H19C	109.5
Cl01—Cd1—Cl3	75.7 (6)	N19—N20—H20A	111.0
Cl9—Cd2—Cl10	94.01 (6)	N19—N20—H20B	108.9
Cl9—Cd2—Cl8	92.81 (10)	H20A—N20—H20B	109.5
Cl10—Cd2—Cl8	93.38 (8)	N19—N20—H20C	108.5
Cl9—Cd2—Cl7	92.52 (11)	H20A—N20—H20C	109.5
Cl10—Cd2—Cl7	92.99 (8)	H20B—N20—H20C	109.5
Cl8—Cd2—Cl7	171.39 (8)	N22—N21—H21A	108.3
Cl9—Cd2—Cl3ⁱ	178.68 (6)	N22—N21—H21B	110.0
Cl10—Cd2—Cl3ⁱ	87.32 (6)	H21A—N21—H21B	109.5
Cl8—Cd2—Cl3ⁱ	87.14 (9)	N22—N21—H21C	110.1
Cl7—Cd2—Cl3ⁱ	87.38 (10)	H21A—N21—H21C	109.5
Cl9—Cd2—Cl6	90.44 (6)	H21B—N21—H21C	109.5
Cl10—Cd2—Cl6	175.56 (6)	N21—N22—H22A	108.7
Cl8—Cd2—Cl6	86.53 (8)	N21—N22—H22B	109.9
Cl7—Cd2—Cl6	86.67 (8)	H22A—N22—H22B	109.5
Cl3ⁱ—Cd2—Cl6	88.24 (6)	N24—N23—H23A	108.3
Cl14—Cd3—Cl15	94.60 (6)	N24—N23—H23B	109.3
Cl14—Cd3—Cl12	94.14 (11)	H23A—N23—H23B	109.5
Cl15—Cd3—Cl12	93.1 (3)	N23—N24—H24A	109.5
Cl14—Cd3—Cl11	93.31 (6)	N23—N24—H24B	108.8
Cl15—Cd3—Cl11	92.28 (7)	H24A—N24—H24B	109.5
Cl12—Cd3—Cl11	170.4 (3)	N23—N24—H24C	110.1
Cl14—Cd3—Cl21	92.5 (6)	H24A—N24—H24C	109.5
Cl15—Cd3—Cl21	101.0 (8)	H24B—N24—H24C	109.5
Cl12—Cd3—Cl21	7.9 (6)	N26—N25—H25A	108.1
Cl11—Cd3—Cl21	165.1 (5)	N26—N25—H25B	109.8
Cl14—Cd3—Cl13ⁱⁱ	88.48 (6)	H25A—N25—H25B	109.5
Cl15—Cd3—Cl13ⁱⁱ	176.35 (6)	N25—N26—H26A	110.4
Cl12—Cd3—Cl13ⁱⁱ	88.6 (3)	N25—N26—H26B	108.0
Cl11—Cd3—Cl13ⁱⁱ	85.59 (6)	H26A—N26—H26B	109.5
Cl21—Cd3—Cl13ⁱⁱ	80.8 (8)	N25—N26—H26C	110.0
Cl14—Cd3—Cl13	176.69 (6)	H26A—N26—H26C	109.5
Cl15—Cd3—Cl13	88.66 (6)	H26B—N26—H26C	109.5
Cl12—Cd3—Cl13	85.10 (12)	N28—N27—H27A	107.7
Cl11—Cd3—Cl13	87.12 (6)	N28—N27—H27B	109.2
Cl21—Cd3—Cl13	86.4 (6)	H27A—N27—H27B	109.5
Cl13ⁱⁱ—Cd3—Cl13	88.28 (2)	N28—N27—H27C	111.4
Cl19—Cd4—Cl20	94.61 (6)	H27A—N27—H27C	109.5
Cl19—Cd4—Cl18	94.06 (15)	H27B—N27—H27C	109.5
Cl20—Cd4—Cl18	92.6 (3)	N27—N28—H28A	108.1
Cl19—Cd4—Cl17	93.27 (6)	N27—N28—H28B	108.7
Cl20—Cd4—Cl17	92.21 (6)	H28A—N28—H28B	109.5
Cl18—Cd4—Cl17	170.9 (3)	N30—N29—H29A	110.4
Cl19—Cd4—Cl81	93.0 (5)	N30—N29—H29B	111.2
Cl20—Cd4—Cl81	99.8 (7)	H29A—N29—H29B	109.5
Cl18—Cd4—Cl81	7.3 (4)	N30—N29—H29C	106.8
Cl17—Cd4—Cl81	165.9 (4)	H29A—N29—H29C	109.5
Cl19—Cd4—Cl16	88.33 (6)	H29B—N29—H29C	109.5
Cl20—Cd4—Cl16	176.52 (6)	N29—N30—H30A	107.0
Cl18—Cd4—Cl16	89.1 (3)	N29—N30—H30B	109.6
Cl17—Cd4—Cl16	85.76 (6)	H30A—N30—H30B	109.5
Cl81—Cd4—Cl16	81.8 (6)	N32—N31—H31A	109.3
Cl19—Cd4—Cl16ⁱⁱⁱ	176.51 (6)	N32—N31—H31B	109.7
Cl20—Cd4—Cl16ⁱⁱⁱ	88.79 (6)	H31A—N31—H31B	109.5
Cl18—Cd4—Cl16ⁱⁱⁱ	84.99 (16)	N32—N31—H31C	109.4
Cl17—Cd4—Cl16ⁱⁱⁱ	87.37 (6)	H31A—N31—H31C	109.5
Cl81—Cd4—Cl16ⁱⁱⁱ	85.6 (4)	H31B—N31—H31C	109.5
Cl16—Cd4—Cl16ⁱⁱⁱ	88.29 (2)	N31—N32—H32A	109.3
Cl01—Cl1—Cd1	94.0 (17)	N31—N32—H32B	109.5
Cl1—Cl01—Cd1	74.0 (17)	H32A—N32—H32B	109.5
Cl02—Cl2—Cd1	94 (2)	N34—N33—H33A	107.6
Cl2—Cl02—Cd1	74 (2)	N34—N33—H33B	110.6
Cd2^iv—Cl3—Cd1	178.77 (9)	H33A—N33—H33B	109.5
Cd2—Cl6—Cd1	177.61 (9)	N33—N34—H34A	109.2
Cd3^v—Cl13—Cd3	168.90 (8)	N33—N34—H34B	108.0
Cd4—Cl16—Cd4^vi	168.77 (8)	H34A—N34—H34B	109.5
N2—N1—H1A	108.8	N33—N34—H34C	111.2
N2—N1—H1B	109.9	H34A—N34—H34C	109.5
H1A—N1—H1B	109.5	H34B—N34—H34C	109.5
N1—N2—H2A	108.7	N36—N35—H35A	109.6
N1—N2—H2B	109.8	N36—N35—H35B	107.6
H2A—N2—H2B	109.5	H35A—N35—H35B	109.5
N1—N2—H2C	109.9	N36—N35—H35C	111.2
H2A—N2—H2C	109.5	H35A—N35—H35C	109.5
H2B—N2—H2C	109.5	H35B—N35—H35C	109.5
N4—N3—H3A	109.7	N35—N36—H36B	108.8
N4—N3—H3B	109.8	N35—N36—H36C	111.5
H3A—N3—H3B	109.5	H36B—N36—H36C	109.5
N4—N3—H3C	108.9	N38—N37—H37A	106.5
H3A—N3—H3C	109.5	N38—N37—H37B	111.5
H3B—N3—H3C	109.5	H37A—N37—H37B	109.5
N3—N4—H4A	109.8	N37—N38—H38A	111.2
N3—N4—H4B	109.0	N37—N38—H38B	106.4
H4A—N4—H4B	109.5	H38A—N38—H38B	109.5
N6—N5—H5A	109.5	N37—N38—H38C	110.8
N6—N5—H5B	109.2	H38A—N38—H38C	109.5
H5A—N5—H5B	109.5	H38B—N38—H38C	109.5
N5—N6—H6A	109.5	N40—N39—H39A	106.6
N5—N6—H6B	109.8	N40—N39—H39B	108.8
H6A—N6—H6B	109.5	H39A—N39—H39B	109.5
N5—N6—H6C	109.2	N39—N40—H40A	108.8
H6A—N6—H6C	109.5	N39—N40—H40B	106.6
H6B—N6—H6C	109.5	H40A—N40—H40B	109.5
N8—N7—H7A	109.3	N39—N40—H40C	113.0
N8—N7—H7B	109.4	H40A—N40—H40C	109.5
H7A—N7—H7B	109.5	H40B—N40—H40C	109.5
N7—N8—H8A	109.6	N42—N41—H41A	109.1
N7—N8—H8B	109.3	N42—N41—H41B	110.0
H8A—N8—H8B	109.5	H41A—N41—H41B	109.5
N7—N8—H8C	109.5	N42—N41—H41C	109.3
H8A—N8—H8C	109.5	H41A—N41—H41C	109.5
H8B—N8—H8C	109.5	H41B—N41—H41C	109.5
N10—N9—H9A	109.4	N41—N42—H42A	109.2
N10—N9—H9B	108.8	N41—N42—H42B	109.3
H9A—N9—H9B	109.5	H42A—N42—H42B	109.5
N10—N9—H9C	110.2	N44—N43—H43A	108.6
H9A—N9—H9C	109.5	N44—N43—H43B	109.2
H9B—N9—H9C	109.5	H43A—N43—H43B	109.5
N9—N10—H10A	109.2	N44—N43—H43C	110.6
N9—N10—H10B	109.3	H43A—N43—H43C	109.5
H10A—N10—H10B	109.5	H43B—N43—H43C	109.5
N12—N11—H11A	108.9	N43—N44—H44A	108.4
N12—N11—H11B	112.8	N43—N44—H44B	109.6
H11A—N11—H11B	109.5	H44A—N44—H44B	109.5
N12—N11—H11C	106.6	N46—N45—H45A	108.8
H11A—N11—H11C	109.5	N46—N45—H45B	110.0
H11B—N11—H11C	109.5	H45A—N45—H45B	109.5
N11—N12—H12A	112.1	N45—N46—H46A	108.8
N11—N12—H12B	106.0	N45—N46—H46B	109.8
H12A—N12—H12B	109.5	H46A—N46—H46B	109.5
N14—N13—H13A	109.9	N45—N46—H46C	109.8
N14—N13—H13B	108.1	H46A—N46—H46C	109.5
H13A—N13—H13B	109.5	H46B—N46—H46C	109.5

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···Cl8	0.89	2.68	3.455 (6)	146
N1—H1A···Cl10	0.89	2.69	3.279 (6)	124
N1—H1B···Cl16^vii	0.89	3.09	3.648 (7)	123
N1—H1B···Cl17^vii	0.89	2.67	3.485 (6)	153
N2—H2A···Cl16^viii	0.89	2.71	3.362 (8)	131
N2—H2A···Cl16^vii	0.89	2.75	3.341 (8)	125
N2—H2A···Cl18^viii	0.89	2.95	3.640 (17)	135
N2—H2A···Cl81^viii	0.89	2.76	3.432 (15)	134
N2—H2B···Cl19^vii	0.89	2.53	3.334 (7)	151
N2—H2B···Cl20^ix	0.89	2.78	3.296 (7)	119
N2—H2C···Cl17^ix	0.89	2.36	3.195 (7)	157
N3—H3A···Cl11	0.89	2.35	3.205 (7)	160
N3—H3B···Cl14ⁱ	0.89	2.55	3.344 (7)	149
N3—H3B···Cl15	0.89	2.76	3.302 (7)	121
N3—H3C···Cl12^v	0.89	2.94	3.610 (15)	133
N3—H3C···Cl21^v	0.89	2.76	3.408 (17)	131
N3—H3C···Cl13	0.89	2.72	3.358 (7)	130
N3—H3C···Cl13^v	0.89	2.71	3.326 (7)	128
N4—H4A···Cl11ⁱ	0.89	2.66	3.469 (6)	151
N4—H4A···Cl13^v	0.89	3.07	3.641 (6)	123
N4—H4B···Cl7	0.89	2.66	3.441 (6)	147
N4—H4B···Cl10	0.89	2.71	3.284 (6)	123
N5—H5A···Cl17^ix	0.89	2.46	3.305 (6)	159
N5—H5B···Cl11	0.89	2.47	3.317 (6)	159
N6—H6A···N17	0.89	2.32	3.135 (9)	152
N6—H6A···N19	0.89	2.34	3.16 (3)	155
N6—H6B···N7	0.89	2.00	2.880 (7)	172
N6—H6C···N10	0.89	2.30	3.123 (9)	154
N6—H6C···N12	0.89	2.29	3.11 (3)	153
N7—H7A···N1	0.89	2.11	2.974 (8)	164
N7—H7B···N4	0.89	2.11	2.978 (8)	164
N8—H8A···Cl12^v	0.89	2.59	3.424 (6)	156
N8—H8A···Cl21^v	0.89	2.68	3.47 (2)	148
N8—H8B···N5ⁱ	0.89	2.10	2.985 (7)	176
N8—H8C···Cl18^viii	0.89	2.58	3.419 (7)	157
N8—H8C···Cl81^viii	0.89	2.65	3.447 (17)	150
N9—H9A···Cl18^viii	0.89	2.40	3.278 (11)	168
N9—H9A···Cl81^viii	0.89	2.18	3.04 (3)	163
N9—H9B···Cl16^viii	0.89	2.80	3.430 (13)	129
N9—H9B···Cl16^ix	0.89	2.68	3.406 (12)	139
N9—H9C···Cl19^viii	0.89	2.72	3.242 (10)	119
N9—H9C···Cl20^x	0.89	2.57	3.307 (9)	141
N10—H10A···Cl2^ix	0.89	2.99	3.705 (10)	139
N10—H10A···Cl4^ix	0.89	2.61	3.307 (9)	136
N10—H10B···Cl18^x	0.89	2.75	3.482 (11)	141
N10—H10B···Cl81^x	0.89	2.99	3.75 (4)	145
N11—H11A···Cl5^ix	0.89	2.81	3.46 (4)	131
N11—H11A···Cl18^viii	0.89	2.77	3.43 (4)	133
N11—H11A···Cl81^viii	0.89	2.65	3.26 (5)	127
N11—H11B···Cl19^viii	0.89	2.66	3.38 (4)	138
N11—H11B···Cl20^x	0.89	2.65	3.31 (4)	132
N11—H11C···Cl4^ix	0.89	2.96	3.77 (4)	152
N12—H12B···Cl16^ix	0.89	2.63	3.37 (3)	142
N13—H13A···Cl7^iv	0.89	2.38	3.268 (14)	173
N13—H13B···Cl01	0.89	2.83	3.36 (2)	120
N13—H13C···Cl11	0.89	2.77	3.485 (13)	139
N13—H13C···Cl14	0.89	2.59	3.165 (12)	123
N14—H14A···Cl7	0.89	2.73	3.498 (17)	146
N14—H14A···Cl9	0.89	2.76	3.192 (14)	111
N14—H14B···Cl10^iv	0.89	2.48	3.350 (16)	166
N15—H15A···Cl7	0.89	2.39	3.196 (15)	150
N15—H15B···Cl11	0.89	2.76	3.489 (13)	140
N15—H15B···Cl15	0.89	2.68	3.348 (13)	132
N16—H16A···Cl9	0.89	2.78	3.54 (2)	145
N16—H16A···Cl10^iv	0.89	2.65	3.157 (16)	118
N16—H16A···Cl11	0.89	3.02	3.551 (18)	120
N16—H16B···Cl1	0.89	3.06	3.649 (18)	125
N16—H16B···Cl01	0.89	2.82	3.37 (3)	121
N16—H16B···Cl3	0.89	2.68	3.307 (16)	128
N16—H16B···Cl6	0.89	2.74	3.462 (19)	139
N16—H16C···Cl7^iv	0.89	2.69	3.56 (2)	167
N17—H17A···Cl1^ix	0.89	3.01	3.708 (10)	137
N17—H17A···Cl4^ix	0.89	2.60	3.298 (10)	136
N17—H17B···Cl12ⁱⁱ	0.89	2.80	3.508 (12)	138
N17—H17B···Cl21ⁱⁱ	0.89	3.08	3.82 (5)	142
N18—H18A···Cl13	0.89	2.76	3.434 (12)	133
N18—H18A···Cl13ⁱⁱ	0.89	2.76	3.433 (12)	134
N18—H18B···Cl12^v	0.89	2.40	3.249 (11)	161
N18—H18B···Cl21^v	0.89	2.15	2.98 (4)	155
N18—H18C···Cl14^v	0.89	2.74	3.237 (9)	117
N18—H18C···Cl15ⁱⁱ	0.89	2.53	3.305 (9)	146
N19—H19B···Cl11	0.89	2.70	3.12 (3)	110
N19—H19B···Cl12^v	0.89	2.97	3.58 (3)	127
N19—H19B···Cl21^v	0.89	2.63	3.27 (6)	129
N19—H19B···N6	0.89	2.68	3.16 (3)	116
N19—H19C···Cl13ⁱⁱ	0.89	2.52	3.36 (3)	159
N20—H20A···Cl15ⁱⁱ	0.89	2.45	3.30 (4)	160
N20—H20B···Cl12^v	0.89	2.76	3.44 (4)	134
N20—H20B···Cl21^v	0.89	2.60	3.23 (6)	129
N20—H20B···Cl14^v	0.89	2.70	3.40 (4)	136
N20—H20C···Cl4^ix	0.89	3.07	3.74 (4)	134
N20—H20C···Cl5^ix	0.89	2.73	3.48 (4)	144
N21—H21A···Cl2	0.89	2.92	3.637 (16)	139
N21—H21A···Cl02	0.89	2.79	3.47 (3)	134
N21—H21A···Cl3	0.89	2.90	3.457 (16)	122
N21—H21A···Cl6	0.89	2.48	3.123 (19)	129
N21—H21B···Cl9	0.89	2.82	3.236 (17)	110
N21—H21B···Cl10^iv	0.89	2.49	3.340 (16)	161
N21—H21C···Cl8	0.89	2.66	3.49 (2)	155
N22—H22A···Cl17^ix	0.89	2.84	3.517 (13)	134
N22—H22A···Cl19^ix	0.89	2.65	3.197 (13)	121
N22—H22B···Cl8^iv	0.89	2.40	3.286 (14)	171
N23—H23A···Cl8	0.89	2.33	3.157 (17)	154
N23—H23B···Cl17^ix	0.89	2.73	3.487 (15)	144
N23—H23B···Cl20^ix	0.89	2.74	3.368 (15)	129
N24—H24A···Cl8^iv	0.89	2.81	3.59 (3)	146
N24—H24B···Cl2	0.89	2.87	3.61 (3)	141
N24—H24B···Cl02	0.89	2.62	3.37 (4)	142
N24—H24B···Cl3	0.89	2.58	3.25 (3)	133
N24—H24B···Cl6	0.89	2.99	3.45 (3)	114
N24—H24C···Cl9	0.89	2.72	3.59 (3)	165
N25—H25A···Cl12	0.89	2.85	3.61 (2)	145
N25—H25A···Cl21	0.89	3.13	3.90 (3)	146
N25—H25A···Cl15	0.89	2.58	3.044 (18)	114
N25—H25B···Cl1^xi	0.89	2.37	3.25 (2)	168
N25—H25B···Cl01^xi	0.89	2.89	3.76 (3)	164
N26—H26A···Cl1^xii	0.89	2.75	3.56 (2)	151
N26—H26A···Cl01^xii	0.89	2.36	3.11 (3)	142
N26—H26A···Cl5^xii	0.89	2.73	3.179 (18)	113
N26—H26B···Cl3^xii	0.89	2.49	3.068 (18)	123
N26—H26B···Cl6^xi	0.89	2.95	3.43 (2)	116
N26—H26B···Cl7^xi	0.89	2.89	3.67 (2)	148
N26—H26C···Cl4^xi	0.89	2.45	3.29 (2)	159
N27—H27A···Cl14	0.89	2.70	3.38 (2)	134
N27—H27A···Cl15	0.89	3.00	3.72 (2)	139
N27—H27B···Cl7^xi	0.89	2.94	3.66 (2)	139
N27—H27C···Cl1^xii	0.89	2.31	3.18 (2)	168
N27—H27C···Cl01^xii	0.89	1.86	2.73 (3)	162
N28—H28A···Cl5^xii	0.89	2.62	3.49 (3)	165
N28—H28B···Cl6^xi	0.89	2.55	3.33 (3)	147
N29—H29A···Cl5^xii	0.89	2.44	3.25 (3)	152
N29—H29B···Cl12	0.89	2.44	2.89 (3)	111
N29—H29B···Cl15	0.89	3.06	3.60 (4)	120
N29—H29C···Cl01^xii	0.89	2.85	3.30 (4)	112
N29—H29C···Cl14	0.89	2.94	3.75 (4)	153
N30—H30A···Cl1^xi	0.89	2.71	3.57 (4)	165
N30—H30B···Cl3^xii	0.89	2.87	3.71 (4)	157
N30—H30B···Cl7^xi	0.89	2.58	3.11 (3)	119
N31—H31A···N31^viii	0.89	2.78	3.53 (5)	143
N31—H31B···Cl8	0.89	2.51	3.217 (13)	137
N31—H31B···Cl19^vii	0.89	2.82	3.42 (2)	126
N31—H31C···Cl2^viii	0.89	2.38	3.258 (14)	169
N31—H31C···Cl02^viii	0.89	2.37	3.23 (2)	164
N32—H32A···N32^xiii	0.89	2.75	3.54 (5)	148
N32—H32B···Cl20^vi	0.89	2.87	3.50 (2)	129
N33—H33A···N33^viii	0.89	1.82	2.45 (5)	126
N33—H33B···Cl20^vi	0.89	2.86	3.42 (3)	122
N34—H34A···Cl8	0.89	2.77	3.41 (3)	130
N34—H34B···N34^xiii	0.89	1.92	2.52 (5)	123
N34—H34C···Cl2^viii	0.89	2.92	3.46 (3)	121
N34—H34C···Cl02^viii	0.89	2.77	3.27 (3)	117
N34—H34C···Cl19^vii	0.89	2.57	3.29 (3)	139
N35—H35A···Cl3ⁱ	0.89	2.52	3.09 (2)	123
N35—H35A···Cl6	0.89	2.79	3.50 (2)	138
N35—H35B···Cl4	0.89	2.49	3.28 (2)	147
N35—H35B···Cl5ⁱ	0.89	2.61	3.11 (2)	116
N35—H35C···Cl2ⁱ	0.89	2.69	3.57 (3)	170
N35—H35C···Cl02ⁱ	0.89	2.25	3.11 (3)	163
N36—H36B···Cl18^vi	0.89	2.97	3.58 (3)	127
N36—H36B···Cl20^vi	0.89	2.58	3.026 (18)	112
N36—H36C···Cl2	0.89	2.41	3.23 (2)	153
N36—H36C···Cl02	0.89	2.95	3.75 (3)	150
N37—H37A···Cl2ⁱ	0.89	2.47	3.22 (2)	143
N37—H37A···Cl02ⁱ	0.89	1.95	2.74 (3)	148
N37—H37B···Cl18^vi	0.89	3.04	3.71 (2)	134
N37—H37B···Cl19^vi	0.89	2.62	3.374 (18)	143
N38—H38A···Cl6	0.89	2.55	3.37 (3)	153
N38—H38B···Cl2	0.89	2.83	3.45 (3)	127
N38—H38C···Cl5ⁱ	0.89	2.61	3.46 (3)	162
N39—H39A···Cl02ⁱ	0.89	2.98	3.45 (5)	115
N39—H39A···Cl3ⁱ	0.89	2.93	3.74 (4)	153
N39—H39A···Cl8	0.89	2.63	3.14 (3)	118
N39—H39B···Cl2	0.89	2.71	3.54 (4)	154
N39—H39B···Cl6	0.89	3.05	3.65 (3)	127
N40—H40A···Cl4	0.89	2.76	3.34 (3)	124
N40—H40B···Cl19^vi	0.89	2.88	3.75 (3)	166
N40—H40C···Cl5ⁱ	0.89	2.38	3.22 (3)	157
N41—H41A···Cl7^xi	0.89	2.55	3.270 (17)	138
N41—H41A···Cl14^xii	0.89	2.75	3.265 (17)	118
N41—H41B···Cl1	0.89	2.35	3.154 (17)	151
N41—H41B···Cl01	0.89	2.26	3.11 (2)	160
N41—H41C···Cl15^xi	0.89	2.65	3.251 (15)	126
N42—H42A···Cl15	0.89	2.95	3.410 (16)	114
N42—H42B···Cl14	0.89	2.78	3.382 (15)	126
N43—H43C···Cl15	0.89	2.83	3.27 (3)	112
N44—H44A···Cl14	0.89	2.70	3.33 (3)	129
N44—H44B···Cl14^xii	0.89	3.04	3.90 (3)	164
N45—H45A···Cl1	0.89	2.95	3.38 (3)	111
N45—H45A···Cl01	0.89	2.66	3.19 (3)	120
N45—H45B···Cl14^xii	0.89	2.32	3.20 (3)	175
N46—H46A···Cl7^xi	0.89	2.73	3.41 (3)	134
N46—H46A···Cl15^xi	0.89	2.74	3.22 (3)	116
N46—H46B···Cl1	0.89	2.67	3.38 (3)	137
N46—H46B···Cl01	0.89	2.79	3.41 (3)	127
N46—H46C···N46^xi	0.89	1.96	2.44 (5)	112

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

(phase_II) top

Crystal data top

CdCl₅H₁₅N₆	D_x = 2.120 Mg m⁻³
M_r = 388.83	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pmnb	Cell parameters from 2886 reflections
a = 11.458 (4) Å	θ = 1.8–30.6°
b = 7.482 (3) Å	µ = 2.86 mm⁻¹
c = 14.210 (4) Å	T = 340 K
V = 1218.2 (7) Å³	Needle, colourless
Z = 4	0.52 × 0.07 × 0.04 mm
F(000) = 760

Data collection top

Xcalibur with CCD Ruby detector diffractometer	1307 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.025
ω scans	θ_max = 30.7°, θ_min = 2.3°
Absorption correction: analytical CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)	h = −16→16
T_min = 0.508, T_max = 0.896	k = −6→10
11022 measured reflections	l = −19→20
1882 independent reflections

Refinement top

Refinement on F²	4 restraints
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F² > 2σ(F²)] = 0.035	H-atom parameters constrained
wR(F²) = 0.100	w = 1/[σ²(F_o²) + (0.0511P)² + 0.9334P] where P = (F_o² + 2F_c²)/3
S = 1.06	(Δ/σ)_max = 0.001
1882 reflections	Δρ_max = 0.46 e Å⁻³
106 parameters	Δρ_min = −0.93 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cd1	0.7500	0.74741 (3)	0.38747 (2)	0.03143 (12)
Cl1	0.52307 (10)	0.74790 (14)	0.37153 (9)	0.0792 (4)
Cl4	0.7500	0.49964 (16)	0.51176 (8)	0.0560 (3)
Cl5	0.7500	1.00122 (17)	0.50814 (9)	0.0678 (4)
Cl6	0.7500	0.49520 (12)	0.25184 (8)	0.0613 (4)
N1	0.7500	0.6671 (12)	0.7826 (7)	0.053 (2)	0.614 (12)
H1A	0.8040	0.6999	0.8263	0.080*	0.307 (6)
H1B	0.6780	0.6641	0.8097	0.080*	0.307 (6)
H1C	0.7680	0.5568	0.7598	0.080*	0.307 (6)
N2	0.7500	0.7907 (10)	0.7086 (6)	0.058 (2)	0.614 (12)
H2A	0.7402	0.9027	0.7322	0.087*	0.307 (6)
H2B	0.6906	0.7651	0.6682	0.087*	0.307 (6)
N3	0.7500	0.7839 (13)	0.8021 (8)	0.048 (3)	0.386 (12)
H3A	0.7790	0.8917	0.7839	0.072*	0.193 (6)
H3B	0.6757	0.7981	0.8235	0.072*	0.193 (6)
H3C	0.7953	0.7381	0.8489	0.072*	0.193 (6)
N4	0.7500	0.6650 (16)	0.7241 (9)	0.051 (3)	0.386 (12)
H4A	0.7249	0.5554	0.7432	0.076*	0.193 (6)
H4B	0.7014	0.7076	0.6787	0.076*	0.193 (6)
N5	0.5750 (8)	0.2214 (12)	0.3803 (8)	0.045 (2)	0.420 (11)
H5A	0.6233	0.2568	0.4276	0.068*	0.420 (11)
H5B	0.5587	0.1030	0.3868	0.068*	0.420 (11)
H5C	0.6105	0.2404	0.3239	0.068*	0.420 (11)
N6	0.4732 (8)	0.3170 (14)	0.3839 (7)	0.056 (3)	0.420 (11)
H6A	0.4895	0.4355	0.3775	0.084*	0.420 (11)
H6B	0.4376	0.2979	0.4403	0.084*	0.420 (11)
N7	0.5630 (17)	0.2938 (15)	0.3916 (15)	0.105 (7)	0.404 (11)
H7A	0.6315	0.2324	0.3918	0.157*	0.404 (11)
H7B	0.5647	0.3781	0.3454	0.157*	0.404 (11)
H7C	0.5527	0.3479	0.4483	0.157*	0.404 (11)
N8	0.4714 (8)	0.1774 (12)	0.3767 (7)	0.061 (3)	0.404 (11)
H8A	0.4361	0.1497	0.4322	0.092*	0.404 (11)
H8B	0.4994	0.0758	0.3496	0.092*	0.404 (11)
N9	0.537 (3)	0.222 (4)	0.4299 (16)	0.080 (9)*	0.176 (14)
H9A	0.6153	0.2377	0.4377	0.120*	0.176 (14)
H9B	0.4977	0.3020	0.4660	0.120*	0.176 (14)
H9C	0.5174	0.1088	0.4478	0.120*	0.176 (14)
N10	0.504 (3)	0.244 (4)	0.3365 (16)	0.071 (8)*	0.176 (14)
H10A	0.5596	0.1933	0.2994	0.107*	0.176 (14)
H10C	0.5000	0.3635	0.3239	0.107*	0.176 (14)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.03623 (18)	0.02773 (17)	0.03033 (17)	0.000	0.000	−0.00055 (11)
Cl1	0.0330 (4)	0.1233 (13)	0.0814 (7)	0.0065 (5)	0.0006 (4)	0.0152 (6)
Cl4	0.0835 (9)	0.0415 (5)	0.0429 (6)	0.000	0.000	0.0119 (5)
Cl5	0.1213 (12)	0.0407 (5)	0.0416 (6)	0.000	0.000	−0.0107 (5)
Cl6	0.1050 (11)	0.0376 (6)	0.0411 (6)	0.000	0.000	−0.0142 (5)
N1	0.048 (4)	0.052 (5)	0.059 (6)	0.000	0.000	0.011 (4)
N2	0.076 (5)	0.038 (4)	0.060 (5)	0.000	0.000	0.004 (3)
N3	0.073 (8)	0.024 (5)	0.047 (7)	0.000	0.000	0.000 (4)
N4	0.084 (9)	0.040 (7)	0.029 (6)	0.000	0.000	−0.009 (5)
N5	0.032 (4)	0.046 (5)	0.058 (5)	0.000 (4)	0.002 (3)	−0.010 (4)
N6	0.041 (5)	0.060 (5)	0.068 (6)	0.015 (4)	−0.006 (4)	−0.004 (4)
N7	0.124 (16)	0.035 (6)	0.157 (15)	−0.031 (8)	−0.069 (11)	0.028 (7)
N8	0.063 (6)	0.041 (5)	0.080 (6)	−0.009 (4)	−0.011 (5)	0.014 (4)

Geometric parameters (Å, º) top

Cd1—Cl5	2.5587 (14)	N5—N6	1.370 (11)
Cd1—Cl4	2.5604 (13)	N5—H5A	0.9101
Cd1—Cl1	2.6101 (14)	N5—H5B	0.9101
Cd1—Cl1ⁱ	2.6101 (15)	N5—H5C	0.9101
Cd1—Cl6	2.6973 (12)	N6—H6A	0.9101
Cd1—Cl6ⁱⁱ	2.7122 (12)	N6—H6B	0.9101
Cl6—Cd1ⁱⁱⁱ	2.7122 (12)	N7—N8	1.380 (14)
N1—N2	1.400 (12)	N7—H7A	0.9101
N1—H1A	0.9101	N7—H7B	0.9101
N1—H1B	0.9101	N7—H7C	0.9101
N1—H1C	0.9101	N8—H8A	0.9101
N2—H2A	0.9101	N8—H8B	0.9101
N2—H2B	0.9101	N9—N10	1.391 (19)
N3—N4	1.421 (17)	N9—H9A	0.9101
N3—H3A	0.9101	N9—H9B	0.9101
N3—H3B	0.9101	N9—H9C	0.9101
N3—H3C	0.9101	N10—H10A	0.9101
N4—H4A	0.9101	N10—H10C	0.9101
N4—H4B	0.9101

Cl5—Cd1—Cl4	94.31 (6)	N3—N4—H4A	109.4
Cl5—Cd1—Cl1	93.27 (3)	N3—N4—H4B	109.5
Cl4—Cd1—Cl1	93.49 (3)	H4A—N4—H4B	109.5
Cl5—Cd1—Cl1ⁱ	93.27 (3)	N6—N5—H5A	109.8
Cl4—Cd1—Cl1ⁱ	93.49 (3)	N6—N5—H5B	109.3
Cl1—Cd1—Cl1ⁱ	170.04 (6)	H5A—N5—H5B	109.5
Cl5—Cd1—Cl6	176.48 (4)	N6—N5—H5C	109.4
Cl4—Cd1—Cl6	89.22 (5)	H5A—N5—H5C	109.5
Cl1—Cd1—Cl6	86.50 (3)	H5B—N5—H5C	109.5
Cl1ⁱ—Cd1—Cl6	86.50 (3)	N5—N6—H6A	109.3
Cl5—Cd1—Cl6ⁱⁱ	88.96 (5)	N5—N6—H6B	109.4
Cl4—Cd1—Cl6ⁱⁱ	176.74 (4)	H6A—N6—H6B	109.5
Cl1—Cd1—Cl6ⁱⁱ	86.31 (3)	N8—N7—H7A	109.8
Cl1ⁱ—Cd1—Cl6ⁱⁱ	86.31 (3)	N8—N7—H7B	110.1
Cl6—Cd1—Cl6ⁱⁱ	87.52 (3)	H7A—N7—H7B	109.5
Cd1—Cl6—Cd1ⁱⁱⁱ	178.73 (5)	N8—N7—H7C	108.5
N2—N1—H1A	109.5	H7A—N7—H7C	109.5
N2—N1—H1B	109.5	H7B—N7—H7C	109.5
H1A—N1—H1B	109.5	N7—N8—H8A	110.4
N2—N1—H1C	109.4	N7—N8—H8B	108.9
H1A—N1—H1C	109.5	H8A—N8—H8B	109.5
H1B—N1—H1C	109.5	N10—N9—H9A	111.5
N1—N2—H2A	109.4	N10—N9—H9B	108.7
N1—N2—H2B	109.5	H9A—N9—H9B	109.5
H2A—N2—H2B	109.5	N10—N9—H9C	108.2
N4—N3—H3A	109.4	H9A—N9—H9C	109.5
N4—N3—H3B	109.5	H9B—N9—H9C	109.5
H3A—N3—H3B	109.5	N9—N10—H10A	108.1
N4—N3—H3C	109.5	N9—N10—H10C	108.8
H3A—N3—H3C	109.5	H10A—N10—H10C	109.5
H3B—N3—H3C	109.5

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···Cl1^iv	0.91	2.62	3.434 (5)	149
N1—H1B···Cl1^v	0.91	2.55	3.434 (5)	163
N1—H1C···N2^vi	0.91	2.05	2.819 (13)	141
N2—H2A···N1^vii	0.91	1.99	2.819 (13)	150
N2—H2B···Cl4	0.91	3.06	3.545 (8)	115
N3—H3A···N4^vii	0.91	2.08	2.876 (16)	146
N3—H3B···Cl1^v	0.91	2.40	3.289 (4)	165
N3—H3C···Cl1^iv	0.91	2.63	3.289 (4)	130
N3—H3C···Cl5^vi	0.91	2.75	3.427 (11)	133
N4—H4A···N3^vi	0.91	2.15	2.876 (16)	136
N5—H5A···Cl4	0.91	2.62	3.442 (10)	151
N5—H5A···Cl5^viii	0.91	2.66	3.167 (10)	116
N5—H5B···Cl1^viii	0.91	2.70	3.594 (9)	169
N5—H5C···Cl1^ix	0.91	2.95	3.633 (11)	133
N5—H5C···Cl6	0.91	2.69	3.398 (10)	135
N5—H5C···Cl6ⁱⁱⁱ	0.91	2.66	3.226 (8)	121
N6—H6A···Cl1	0.91	2.37	3.279 (11)	176
N6—H6B···Cl1^x	0.91	2.73	3.509 (9)	144
N6—H6B···Cl4^x	0.91	2.72	3.258 (9)	119
N7—H7A···Cl5^viii	0.91	2.75	3.483 (16)	138
N7—H7A···Cl6ⁱⁱⁱ	0.91	3.03	3.71 (2)	133
N7—H7B···Cl1	0.91	2.83	3.440 (12)	125
N7—H7B···Cl6	0.91	2.65	3.287 (19)	127
N7—H7C···Cl1^x	0.91	2.80	3.52 (2)	138
N7—H7C···Cl4	0.91	2.69	3.143 (14)	112
N8—H8A···Cl1^x	0.91	2.93	3.622 (11)	134
N8—H8A···Cl5^x	0.91	2.56	3.301 (11)	139
N8—H8B···Cl1^viii	0.91	2.49	3.268 (10)	144
N9—H9A···Cl4	0.91	2.71	3.41 (3)	135
N9—H9A···Cl5^viii	0.91	2.55	3.15 (3)	123
N9—H9B···Cl1^x	0.91	2.35	2.91 (3)	120
N9—H9C···Cl1^viii	0.91	2.91	3.64 (3)	139
N10—H10A···Cl1^ix	0.91	2.50	2.96 (2)	112
N10—H10A···Cl6ⁱⁱⁱ	0.91	2.74	3.60 (3)	160
N10—H10C···Cl1	0.91	2.97	3.81 (3)	154

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

(phase_III-321K) top

Crystal data top

(N₂H₅)₃[CdCl₅]	D_x = 2.136 Mg m⁻³
M_r = 388.83	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pmnb	Cell parameters from 979 reflections
a = 11.404 (4) Å	θ = 1.8–30.6°
b = 7.464 (3) Å	µ = 2.88 mm⁻¹
c = 14.205 (4) Å	T = 321 K
V = 1209.1 (7) Å³	Needle, colourless
Z = 4	0.52 × 0.07 × 0.04 mm
F(000) = 760

Data collection top

Xcalibur with CCD Ruby detector diffractometer	1046 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.024
ω scans	θ_max = 30.7°, θ_min = 2.3°
Absorption correction: analytical CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)	h = −8→15
T_min = 0.498, T_max = 0.892	k = −10→4
4084 measured reflections	l = −17→19
1774 independent reflections

Refinement top

Refinement on F²	4 restraints
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F² > 2σ(F²)] = 0.034	H-atom parameters constrained
wR(F²) = 0.081	w = 1/[σ²(F_o²) + (0.0294P)²] where P = (F_o² + 2F_c²)/3
S = 1.01	(Δ/σ)_max = 0.001
1774 reflections	Δρ_max = 0.40 e Å⁻³
122 parameters	Δρ_min = −0.76 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cd1	0.7500	0.74690 (5)	0.38713 (2)	0.02968 (12)
Cl1	0.5214 (2)	0.7316 (14)	0.3705 (3)	0.0732 (11)	0.75 (2)
Cl11	0.5244 (7)	0.7919 (15)	0.3715 (5)	0.040 (3)*	0.25 (2)
Cl4	0.7500	0.49749 (19)	0.51065 (9)	0.0507 (4)
Cl5	0.7500	1.0012 (5)	0.50863 (17)	0.059 (4)	0.87 (5)
Cl51	0.796 (2)	0.981 (5)	0.5058 (13)	0.015 (10)*	0.065 (3)
Cl6	0.7500	0.49550 (18)	0.25149 (10)	0.0598 (4)
N1	0.7500	0.6649 (15)	0.7836 (7)	0.054 (3)	0.638 (12)
H1A	0.8040	0.6977	0.8273	0.081*	0.319 (6)
H1B	0.6780	0.6619	0.8107	0.081*	0.319 (6)
H1C	0.7680	0.5546	0.7608	0.081*	0.319 (6)
N2	0.7500	0.7845 (11)	0.7070 (6)	0.063 (3)	0.638 (12)
H2A	0.7402	0.8965	0.7306	0.094*	0.319 (6)
H2B	0.6906	0.7589	0.6666	0.094*	0.319 (6)
N3	0.7500	0.7834 (13)	0.8039 (9)	0.036 (3)	0.362 (12)
H3A	0.7823	0.8887	0.7846	0.054*	0.181 (6)
H3B	0.6750	0.8029	0.8232	0.054*	0.181 (6)
H3C	0.7927	0.7380	0.8525	0.054*	0.181 (6)
N4	0.7500	0.6559 (16)	0.7269 (10)	0.036 (3)	0.362 (12)
H4A	0.7500	0.5378	0.7111	0.054*	0.362 (12)
H4B	0.6874	0.7110	0.6996	0.054*	0.181 (6)
N5	0.5744 (11)	0.2190 (18)	0.3816 (14)	0.045 (4)	0.455 (13)
H5A	0.6212	0.2568	0.4296	0.068*	0.455 (13)
H5B	0.5575	0.1008	0.3894	0.068*	0.455 (13)
H5C	0.6123	0.2348	0.3258	0.068*	0.455 (13)
N6	0.4732 (10)	0.3189 (15)	0.3796 (10)	0.051 (4)	0.455 (13)
H6A	0.4905	0.4378	0.3770	0.076*	0.455 (13)
H6B	0.4322	0.2954	0.4332	0.076*	0.455 (13)
N7	0.563 (3)	0.291 (3)	0.386 (3)	0.075 (10)	0.343 (17)
H7A	0.6332	0.2335	0.3870	0.113*	0.343 (17)
H7B	0.5620	0.3715	0.3378	0.113*	0.343 (17)
H7C	0.5518	0.3493	0.4415	0.113*	0.343 (17)
N8	0.4663 (14)	0.178 (2)	0.3837 (14)	0.059 (5)	0.343 (17)
H8A	0.4291	0.1583	0.4394	0.089*	0.343 (17)
H8B	0.4973	0.0732	0.3623	0.089*	0.343 (17)
N9	0.528 (4)	0.267 (9)	0.4298 (14)	0.099 (16)	0.202 (17)
H9A	0.6074	0.2778	0.4323	0.149*	0.202 (17)
H9B	0.4943	0.3649	0.4570	0.149*	0.202 (17)
H9C	0.5054	0.1667	0.4612	0.149*	0.202 (17)
N10	0.494 (3)	0.204 (5)	0.3406 (16)	0.069 (11)	0.202 (17)
H10A	0.5467	0.1380	0.3075	0.104*	0.202 (17)
H10B	0.4891	0.3160	0.3154	0.104*	0.202 (17)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0350 (2)	0.02577 (17)	0.02832 (18)	0.000	0.000	−0.00072 (18)
Cl1	0.0291 (12)	0.091 (3)	0.099 (2)	0.0058 (13)	0.0022 (7)	0.0266 (14)
Cl4	0.0759 (12)	0.0378 (7)	0.0385 (8)	0.000	0.000	0.0095 (6)
Cl5	0.097 (13)	0.0376 (13)	0.0422 (12)	0.000	0.000	−0.0121 (9)
Cl6	0.1073 (13)	0.0349 (6)	0.0373 (6)	0.000	0.000	−0.0131 (5)
N1	0.042 (5)	0.075 (7)	0.045 (5)	0.000	0.000	0.002 (5)
N2	0.085 (7)	0.043 (5)	0.060 (6)	0.000	0.000	0.007 (4)
N3	0.058 (6)	0.016 (5)	0.034 (5)	0.000	0.000	−0.015 (4)
N4	0.058 (6)	0.016 (5)	0.034 (5)	0.000	0.000	−0.015 (4)
N5	0.029 (6)	0.046 (7)	0.060 (9)	0.007 (6)	−0.006 (5)	−0.013 (8)
N6	0.033 (6)	0.051 (6)	0.067 (9)	0.003 (5)	−0.009 (5)	0.001 (6)
N7	0.09 (3)	0.047 (10)	0.09 (2)	−0.013 (13)	−0.011 (16)	0.003 (16)
N8	0.079 (12)	0.061 (9)	0.038 (9)	−0.024 (8)	0.022 (8)	0.003 (7)
N9	0.09 (3)	0.18 (4)	0.028 (11)	−0.06 (3)	−0.003 (15)	−0.01 (2)
N10	0.08 (2)	0.11 (3)	0.024 (11)	0.047 (18)	0.021 (13)	−0.011 (13)

Geometric parameters (Å, º) top

Cd1—Cl51	2.48 (3)	N3—H3B	0.9101
Cd1—Cl51ⁱ	2.48 (3)	N3—H3C	0.9101
Cd1—Cl4	2.5582 (15)	N4—H4A	0.9100
Cd1—Cl5	2.565 (4)	N4—H4B	0.9100
Cd1—Cl11ⁱ	2.604 (9)	N5—N6	1.374 (13)
Cd1—Cl11	2.604 (9)	N5—H5A	0.9101
Cd1—Cl1	2.620 (3)	N5—H5B	0.9101
Cd1—Cl1ⁱ	2.620 (3)	N5—H5C	0.9101
Cd1—Cl6	2.6895 (15)	N6—H6A	0.9101
Cd1—Cl6ⁱⁱ	2.7056 (15)	N6—H6B	0.9101
Cl5—Cl51ⁱ	0.55 (3)	N7—N8	1.388 (17)
Cl5—Cl51	0.55 (3)	N7—H7A	0.9101
Cl51—Cl51ⁱ	1.06 (5)	N7—H7B	0.9101
Cl6—Cd1ⁱⁱⁱ	2.7056 (15)	N7—H7C	0.9101
N1—N2	1.408 (14)	N8—H8A	0.9101
N1—H1A	0.9078	N8—H8B	0.9101
N1—H1B	0.9065	N9—N10	1.407 (19)
N1—H1C	0.9080	N9—H9A	0.9101
N2—H2A	0.9082	N9—H9B	0.9101
N2—H2B	0.9075	N9—H9C	0.9101
N3—N4	1.450 (18)	N10—H10A	0.9101
N3—H3A	0.9101	N10—H10B	0.9101

Cl51—Cd1—Cl51ⁱ	24.6 (14)	Cl5—Cl51—Cd1	92 (3)
Cl51—Cd1—Cl4	92.6 (5)	Cl51ⁱ—Cl51—Cd1	77.7 (7)
Cl51ⁱ—Cd1—Cl4	92.6 (5)	Cd1—Cl6—Cd1ⁱⁱⁱ	179.06 (6)
Cl51—Cd1—Cl5	12.4 (7)	N2—N1—H1A	111.0
Cl51ⁱ—Cd1—Cl5	12.4 (7)	N2—N1—H1B	110.1
Cl4—Cd1—Cl5	94.41 (8)	H1A—N1—H1B	109.3
Cl51—Cd1—Cl11ⁱ	76.0 (7)	N2—N1—H1C	107.4
Cl51ⁱ—Cd1—Cl11ⁱ	100.2 (7)	H1A—N1—H1C	109.6
Cl4—Cd1—Cl11ⁱ	98.8 (3)	H1B—N1—H1C	109.5
Cl5—Cd1—Cl11ⁱ	87.82 (17)	N1—N2—H2A	107.4
Cl51—Cd1—Cl11	100.2 (7)	N1—N2—H2B	110.8
Cl51ⁱ—Cd1—Cl11	76.0 (7)	H2A—N2—H2B	109.6
Cl4—Cd1—Cl11	98.8 (3)	N4—N3—H3A	109.8
Cl5—Cd1—Cl11	87.82 (17)	N4—N3—H3B	109.4
Cl11ⁱ—Cd1—Cl11	162.2 (5)	H3A—N3—H3B	109.5
Cl51—Cd1—Cl1	107.7 (7)	N4—N3—H3C	109.1
Cl51ⁱ—Cd1—Cl1	83.1 (7)	H3A—N3—H3C	109.5
Cl4—Cd1—Cl1	91.72 (13)	H3B—N3—H3C	109.5
Cl5—Cd1—Cl1	95.3 (2)	N3—N4—H4A	145.3
Cl11ⁱ—Cd1—Cl1	168.8 (2)	N3—N4—H4B	91.4
Cl11—Cd1—Cl1	9.92 (16)	H4A—N4—H4B	109.5
Cl51—Cd1—Cl1ⁱ	83.1 (7)	N6—N5—H5A	109.8
Cl51ⁱ—Cd1—Cl1ⁱ	107.7 (7)	N6—N5—H5B	110.5
Cl4—Cd1—Cl1ⁱ	91.72 (13)	H5A—N5—H5B	109.5
Cl5—Cd1—Cl1ⁱ	95.3 (2)	N6—N5—H5C	108.1
Cl11ⁱ—Cd1—Cl1ⁱ	9.91 (16)	H5A—N5—H5C	109.5
Cl11—Cd1—Cl1ⁱ	168.8 (2)	H5B—N5—H5C	109.5
Cl1—Cd1—Cl1ⁱ	168.5 (3)	N5—N6—H6A	110.4
Cl51—Cd1—Cl6	167.6 (6)	N5—N6—H6B	108.1
Cl51ⁱ—Cd1—Cl6	167.6 (6)	H6A—N6—H6B	109.5
Cl4—Cd1—Cl6	89.06 (6)	N8—N7—H7A	114.4
Cl5—Cd1—Cl6	176.53 (8)	N8—N7—H7B	112.1
Cl11ⁱ—Cd1—Cl6	91.66 (16)	H7A—N7—H7B	109.5
Cl11—Cd1—Cl6	91.66 (16)	N8—N7—H7C	101.6
Cl1—Cd1—Cl6	84.6 (2)	H7A—N7—H7C	109.5
Cl1ⁱ—Cd1—Cl6	84.6 (2)	H7B—N7—H7C	109.5
Cl51—Cd1—Cl6ⁱⁱ	90.7 (5)	N7—N8—H8A	116.6
Cl51ⁱ—Cd1—Cl6ⁱⁱ	90.7 (5)	N7—N8—H8B	102.8
Cl4—Cd1—Cl6ⁱⁱ	176.61 (5)	H8A—N8—H8B	109.5
Cl5—Cd1—Cl6ⁱⁱ	88.98 (8)	N10—N9—H9A	109.9
Cl11ⁱ—Cd1—Cl6ⁱⁱ	81.3 (2)	N10—N9—H9B	122.3
Cl11—Cd1—Cl6ⁱⁱ	81.3 (2)	H9A—N9—H9B	109.5
Cl1—Cd1—Cl6ⁱⁱ	87.96 (12)	N10—N9—H9C	95.0
Cl1ⁱ—Cd1—Cl6ⁱⁱ	87.96 (12)	H9A—N9—H9C	109.5
Cl6—Cd1—Cl6ⁱⁱ	87.54 (3)	H9B—N9—H9C	109.5
Cl51ⁱ—Cl5—Cl51	147 (7)	N9—N10—H10A	117.5
Cl51ⁱ—Cl5—Cd1	75 (3)	N9—N10—H10B	93.6
Cl51—Cl5—Cd1	75 (3)	H10A—N10—H10B	109.5
Cl5—Cl51—Cl51ⁱ	17 (4)

Cd1—Cl5—Cl51—Cl51ⁱ	−29 (6)	Cl51ⁱ—Cl5—Cl51—Cd1	29 (6)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···Cl1^iv	0.91	2.61	3.420 (5)	149
N1—H1A···Cl11^iv	0.91	2.59	3.384 (9)	146
N1—H1A···Cl51^v	0.91	2.87	3.33 (3)	113
N1—H1B···Cl1^vi	0.91	2.55	3.420 (5)	160
N1—H1B···Cl11^vi	0.91	2.49	3.384 (9)	170
N1—H1C···N2^vii	0.91	2.08	2.842 (16)	141
N2—H2A···N1^viii	0.91	2.02	2.842 (16)	151
N2—H2B···Cl4	0.91	3.03	3.517 (8)	116
N2—H2B···Cl51ⁱ	0.91	2.82	3.254 (17)	110
N3—H3A···N4^viii	0.91	2.03	2.815 (16)	143
N3—H3B···Cl1^vi	0.91	2.35	3.238 (5)	165
N3—H3B···Cl11^vi	0.91	2.48	3.321 (9)	154
N3—H3C···Cl1^iv	0.91	2.63	3.238 (5)	125
N3—H3C···Cl11^iv	0.91	2.67	3.321 (9)	130
N3—H3C···Cl5^vii	0.91	2.69	3.396 (12)	135
N3—H3C···Cl51^vii	0.91	2.96	3.56 (4)	125
N3—H3C···Cl51^v	0.91	2.78	3.56 (4)	144
N4—H4A···Cl4	0.91	2.86	3.291 (14)	110
N4—H4A···N3^vii	0.91	1.91	2.815 (16)	172
N5—H5A···Cl4	0.91	2.59	3.419 (16)	152
N5—H5A···Cl5^ix	0.91	2.66	3.148 (15)	115
N5—H5A···Cl51^ix	0.91	3.07	3.56 (3)	116
N5—H5B···Cl1^ix	0.91	2.80	3.691 (18)	167
N5—H5B···Cl11^ix	0.91	2.35	3.242 (18)	166
N5—H5C···Cl1^x	0.91	2.98	3.63 (2)	131
N5—H5C···Cl11^x	0.91	3.01	3.68 (2)	132
N5—H5C···Cl6	0.91	2.71	3.418 (17)	135
N5—H5C···Cl6ⁱⁱⁱ	0.91	2.62	3.220 (14)	124
N6—H6A···Cl1	0.91	2.22	3.132 (15)	177
N6—H6A···Cl11	0.91	2.67	3.581 (16)	176
N6—H6B···Cl1^xi	0.91	2.85	3.570 (14)	138
N6—H6B···Cl11^xi	0.91	2.89	3.631 (16)	139
N6—H6B···Cl4^xi	0.91	2.71	3.284 (13)	122
N6—H6B···Cl51^xii	0.91	2.72	3.42 (3)	135
N7—H7A···Cl5^ix	0.91	2.79	3.50 (4)	137
N7—H7A···Cl51^xiii	0.91	2.66	3.29 (4)	128
N7—H7A···Cl6ⁱⁱⁱ	0.91	2.97	3.64 (4)	132
N7—H7B···Cl1	0.91	2.77	3.33 (3)	121
N7—H7B···Cl11^x	0.91	3.06	3.68 (4)	127
N7—H7B···Cl6	0.91	2.64	3.25 (3)	125
N7—H7C···Cl1^xi	0.91	2.86	3.59 (4)	139
N7—H7C···Cl11^xi	0.91	2.99	3.64 (4)	130
N7—H7C···Cl4	0.91	2.70	3.17 (3)	113
N8—H8A···Cl1^xi	0.91	2.88	3.56 (2)	133
N8—H8A···Cl11^xi	0.91	2.76	3.49 (2)	137
N8—H8A···Cl5^xi	0.91	2.48	3.196 (15)	136
N8—H8A···Cl51^xi	0.91	2.88	3.58 (3)	135
N8—H8A···Cl51^xii	0.91	1.99	2.76 (3)	141
N8—H8B···Cl1^ix	0.91	2.57	3.40 (2)	152
N8—H8B···Cl11^ix	0.91	2.13	2.96 (2)	152
N9—H9A···Cl4	0.91	2.56	3.27 (4)	135
N9—H9A···Cl5^ix	0.91	2.84	3.41 (6)	121
N9—H9A···Cl51^xiii	0.91	2.69	3.12 (7)	111
N9—H9B···Cl1	0.91	3.02	3.57 (7)	121
N9—H9B···Cl4^xi	0.91	3.01	3.72 (6)	137
N9—H9C···Cl11^ix	0.91	3.08	3.64 (6)	122
N9—H9C···Cl11^xi	0.91	2.42	2.92 (3)	115
N9—H9C···Cl51^xii	0.91	2.67	3.35 (5)	133
N10—H10A···Cl6ⁱⁱⁱ	0.91	2.69	3.56 (3)	162

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

(phase_III-324K) top

Crystal data top

CdCl₅H₁₅N₆	D_x = 2.125 Mg m⁻³
M_r = 388.83	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pnma	Cell parameters from 933 reflections
a = 7.478 (3) Å	θ = 1.8–30.6°
b = 11.434 (4) Å	µ = 2.86 mm⁻¹
c = 14.211 (4) Å	T = 324 K
V = 1215.1 (7) Å³	Needle, colourless
Z = 4	0.52 × 0.07 × 0.04 mm
F(000) = 760

Data collection top

Xcalibur with CCD Ruby detector diffractometer	972 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.031
ω scans	θ_max = 30.7°, θ_min = 2.3°
Absorption correction: analytical CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)	h = −8→10
T_min = 0.474, T_max = 0.874	k = −15→12
4344 measured reflections	l = −19→14
1804 independent reflections

Refinement top

Refinement on F²	Hydrogen site location: difference Fourier map
Least-squares matrix: full	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.041	w = 1/[σ²(F_o²) + (0.0336P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.099	(Δ/σ)_max < 0.001
S = 1.00	Δρ_max = 0.69 e Å⁻³
1804 reflections	Δρ_min = −0.69 e Å⁻³
112 parameters	Extinction correction: SHELXL-2014/7 (Sheldrick 2014, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
4 restraints	Extinction coefficient: 0.0052 (4)

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cd1	0.74723 (7)	0.7500	0.38729 (3)	0.03157 (18)
Cl2	0.7349 (19)	0.5219 (3)	0.3715 (3)	0.0726 (14)	0.79 (3)
Cl21	0.794 (3)	0.5237 (12)	0.3697 (10)	0.043 (4)*	0.21 (3)
Cl4	0.4986 (2)	0.7500	0.51128 (12)	0.0540 (6)
Cl5	0.9999 (3)	0.7500	0.50845 (13)	0.0686 (8)
Cl6	0.4958 (2)	0.7500	0.25136 (13)	0.0599 (5)
N1	0.673 (2)	0.7500	0.7872 (11)	0.050 (4)	0.59 (2)
H1A	0.7061	0.8040	0.8310	0.076*	0.296 (11)
H1B	0.6703	0.6780	0.8143	0.076*	0.296 (11)
H1C	0.5630	0.7680	0.7644	0.076*	0.296 (11)
N2	0.7856 (17)	0.7500	0.7064 (9)	0.058 (5)	0.59 (2)
H2A	0.8977	0.7402	0.7300	0.087*	0.296 (11)
H2B	0.7600	0.6906	0.6660	0.087*	0.296 (11)
N3	0.784 (2)	0.7500	0.805 (2)	0.079 (10)	0.41 (2)
H3A	0.8955	0.7658	0.7832	0.118*	0.204 (11)
H3B	0.7838	0.6786	0.8337	0.118*	0.204 (11)
H3C	0.7520	0.8056	0.8481	0.118*	0.204 (11)
N4	0.660 (2)	0.7500	0.7277 (14)	0.044 (5)	0.41 (2)
H4A	0.5524	0.7239	0.7484	0.065*	0.204 (11)
H4B	0.7010	0.7022	0.6812	0.065*	0.204 (11)
N5	0.2220 (18)	0.5775 (12)	0.3816 (11)	0.040 (4)	0.427 (14)
H5A	0.2602	0.6266	0.4278	0.060*	0.427 (14)
H5B	0.1039	0.5615	0.3901	0.060*	0.427 (14)
H5C	0.2379	0.6120	0.3245	0.060*	0.427 (14)
N6	0.3170 (19)	0.4724 (10)	0.3867 (10)	0.043 (4)	0.427 (14)
H6A	0.4348	0.4883	0.3773	0.064*	0.427 (14)
H6B	0.3024	0.4385	0.4441	0.064*	0.427 (14)
N7	0.298 (3)	0.557 (2)	0.392 (2)	0.111 (9)	0.413 (14)
H7A	0.2384	0.6263	0.3939	0.167*	0.413 (14)
H7B	0.3811	0.5589	0.3456	0.167*	0.413 (14)
H7C	0.3522	0.5442	0.4484	0.167*	0.413 (14)
N8	0.174 (2)	0.4707 (17)	0.3721 (12)	0.077 (6)	0.413 (14)
H8A	0.1517	0.4314	0.4264	0.115*	0.413 (14)
H8B	0.0710	0.5014	0.3493	0.115*	0.413 (14)
N9	0.210 (6)	0.532 (4)	0.4269 (19)	0.061 (12)*	0.160 (14)
H9A	0.2257	0.6107	0.4311	0.091*	0.160 (14)
H9B	0.2936	0.4951	0.4623	0.091*	0.160 (14)
H9C	0.0987	0.5133	0.4483	0.091*	0.160 (14)
N10	0.266 (6)	0.501 (3)	0.3362 (17)	0.049 (9)*	0.160 (14)
H10A	0.2105	0.5536	0.2984	0.073*	0.160 (14)
H10B	0.3843	0.4972	0.3206	0.073*	0.160 (14)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0277 (3)	0.0361 (3)	0.0309 (3)	0.000	0.0002 (2)	0.000
Cl2	0.092 (4)	0.0306 (16)	0.095 (2)	0.0062 (16)	0.0231 (18)	0.0020 (7)
Cl4	0.0394 (11)	0.0828 (17)	0.0399 (10)	0.000	0.0113 (8)	0.000
Cl5	0.0405 (12)	0.123 (2)	0.0427 (12)	0.000	−0.0108 (9)	0.000
Cl6	0.0350 (9)	0.1043 (16)	0.0404 (8)	0.000	−0.0139 (7)	0.000
N1	0.075 (11)	0.043 (7)	0.033 (7)	0.000	0.019 (8)	0.000
N2	0.034 (8)	0.084 (10)	0.055 (9)	0.000	0.000 (6)	0.000
N3	0.030 (12)	0.088 (17)	0.12 (2)	0.000	−0.036 (11)	0.000
N4	0.030 (11)	0.070 (12)	0.031 (9)	0.000	−0.005 (8)	0.000
N5	0.037 (9)	0.036 (7)	0.048 (6)	0.015 (6)	0.001 (6)	0.002 (5)
N6	0.058 (8)	0.019 (6)	0.052 (7)	0.007 (5)	−0.003 (6)	−0.002 (4)
N7	0.062 (14)	0.071 (19)	0.20 (2)	−0.006 (13)	0.037 (17)	−0.061 (15)
N8	0.046 (11)	0.107 (18)	0.077 (10)	−0.028 (10)	0.005 (8)	−0.026 (9)

Geometric parameters (Å, º) top

Cd1—Cl5	2.556 (2)	N4—H4B	0.9100
Cd1—Cl4	2.5614 (18)	N5—N6	1.398 (13)
Cd1—Cl2ⁱ	2.619 (4)	N5—H5A	0.9094
Cd1—Cl2	2.619 (4)	N5—H5B	0.9096
Cd1—Cl21ⁱ	2.622 (14)	N5—H5C	0.9098
Cd1—Cl21	2.622 (14)	N6—H6A	0.9096
Cd1—Cl6	2.696 (2)	N6—H6B	0.9098
Cd1—Cl6ⁱⁱ	2.709 (2)	N7—N8	1.378 (17)
Cl6—Cd1ⁱⁱⁱ	2.7086 (19)	N7—H7A	0.9085
N1—N2	1.42 (2)	N7—H7B	0.9099
N1—H1A	0.9092	N7—H7C	0.9100
N1—H1B	0.9086	N8—H8A	0.9097
N1—H1C	0.9096	N8—H8B	0.9095
N2—H2A	0.9097	N9—N10	1.402 (19)
N2—H2B	0.9090	N9—H9A	0.9082
N3—N4	1.44 (4)	N9—H9B	0.9095
N3—H3A	0.9101	N9—H9C	0.9096
N3—H3B	0.9101	N10—H10A	0.9092
N3—H3C	0.9101	N10—H10B	0.9096
N4—H4A	0.9101

Cl5—Cd1—Cl4	94.19 (7)	H2A—N2—H2B	109.5
Cl5—Cd1—Cl2ⁱ	94.8 (3)	N4—N3—H3A	108.7
Cl4—Cd1—Cl2ⁱ	91.9 (2)	N4—N3—H3B	109.7
Cl5—Cd1—Cl2	94.8 (3)	H3A—N3—H3B	109.5
Cl4—Cd1—Cl2	91.9 (2)	N4—N3—H3C	110.0
Cl2ⁱ—Cd1—Cl2	169.4 (4)	H3A—N3—H3C	109.5
Cl5—Cd1—Cl21ⁱ	88.1 (3)	H3B—N3—H3C	109.5
Cl4—Cd1—Cl21ⁱ	99.3 (5)	N3—N4—H4A	108.7
Cl2ⁱ—Cd1—Cl21ⁱ	9.6 (3)	N3—N4—H4B	110.1
Cl2—Cd1—Cl21ⁱ	168.2 (5)	H4A—N4—H4B	109.5
Cl5—Cd1—Cl21	88.1 (3)	N6—N5—H5A	109.5
Cl4—Cd1—Cl21	99.3 (5)	N6—N5—H5B	108.3
Cl2ⁱ—Cd1—Cl21	168.2 (5)	H5A—N5—H5B	109.4
Cl2—Cd1—Cl21	9.6 (3)	N6—N5—H5C	110.6
Cl21ⁱ—Cd1—Cl21	161.2 (10)	H5A—N5—H5C	109.6
Cl5—Cd1—Cl6	176.57 (7)	H5B—N5—H5C	109.5
Cl4—Cd1—Cl6	89.24 (7)	N5—N6—H6A	108.2
Cl2ⁱ—Cd1—Cl6	85.1 (3)	N5—N6—H6B	110.6
Cl2—Cd1—Cl6	85.1 (3)	H6A—N6—H6B	109.5
Cl21ⁱ—Cd1—Cl6	91.4 (3)	N8—N7—H7A	107.8
Cl21—Cd1—Cl6	91.4 (3)	N8—N7—H7B	109.0
Cl5—Cd1—Cl6ⁱⁱ	89.02 (7)	H7A—N7—H7B	109.5
Cl4—Cd1—Cl6ⁱⁱ	176.80 (6)	N8—N7—H7C	111.6
Cl2ⁱ—Cd1—Cl6ⁱⁱ	87.81 (19)	H7A—N7—H7C	109.5
Cl2—Cd1—Cl6ⁱⁱ	87.81 (19)	H7B—N7—H7C	109.5
Cl21ⁱ—Cd1—Cl6ⁱⁱ	80.8 (5)	N7—N8—H8A	107.6
Cl21—Cd1—Cl6ⁱⁱ	80.8 (5)	N7—N8—H8B	111.5
Cl6—Cd1—Cl6ⁱⁱ	87.56 (3)	H8A—N8—H8B	109.5
Cd1—Cl6—Cd1ⁱⁱⁱ	179.10 (8)	N10—N9—H9A	105.8
N2—N1—H1A	113.1	N10—N9—H9B	100.4
N2—N1—H1B	110.9	H9A—N9—H9B	109.4
H1A—N1—H1B	109.4	N10—N9—H9C	121.6
N2—N1—H1C	104.3	H9A—N9—H9C	109.5
H1A—N1—H1C	109.5	H9B—N9—H9C	109.5
H1B—N1—H1C	109.5	N9—N10—H10A	103.6
N1—N2—H2A	104.2	N9—N10—H10B	122.0
N1—N2—H2B	112.7	H10A—N10—H10B	109.5

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···Cl2^iv	0.91	2.60	3.401 (7)	148
N1—H1A···Cl21^iv	0.91	2.57	3.351 (16)	144
N1—H1B···Cl2^v	0.91	2.53	3.401 (7)	162
N1—H1B···Cl21^v	0.91	2.45	3.351 (16)	170
N1—H1C···N2^vi	0.91	2.13	2.90 (2)	143
N2—H2A···N1^vii	0.91	2.08	2.90 (2)	150
N2—H2B···Cl4	0.91	3.02	3.506 (12)	115
N3—H3A···N4^vii	0.91	2.00	2.85 (3)	157
N3—H3B···Cl2^v	0.91	2.36	3.250 (9)	167
N3—H3B···Cl21^v	0.91	2.44	3.311 (16)	161
N3—H3C···Cl2^iv	0.91	2.50	3.250 (9)	140
N3—H3C···Cl21^iv	0.91	2.54	3.311 (16)	143
N3—H3C···Cl5^vi	0.91	2.85	3.39 (3)	120
N4—H4A···N3^vi	0.91	2.17	2.85 (3)	131
N5—H5A···Cl4	0.91	2.56	3.401 (16)	153
N5—H5A···Cl5^viii	0.91	2.66	3.146 (13)	114
N5—H5B···Cl2^viii	0.91	2.81	3.70 (2)	167
N5—H5B···Cl21^viii	0.91	2.38	3.27 (3)	165
N5—H5C···Cl2ⁱⁱⁱ	0.91	2.97	3.654 (16)	133
N5—H5C···Cl21ⁱⁱⁱ	0.91	2.97	3.66 (2)	135
N5—H5C···Cl6	0.91	2.70	3.392 (16)	134
N5—H5C···Cl6ⁱⁱⁱ	0.91	2.63	3.213 (11)	122
N6—H6A···Cl2	0.91	2.28	3.18 (2)	173
N6—H6A···Cl21	0.91	2.72	3.62 (3)	173
N6—H6B···Cl2^ix	0.91	2.67	3.459 (14)	145
N6—H6B···Cl21^ix	0.91	2.77	3.56 (2)	145
N6—H6B···Cl4^ix	0.91	2.69	3.236 (11)	119
N7—H7A···Cl5^viii	0.91	2.80	3.54 (2)	140
N7—H7B···Cl2	0.91	2.70	3.31 (2)	125
N7—H7B···Cl6	0.91	2.70	3.33 (3)	127
N7—H7C···Cl2^ix	0.91	2.75	3.49 (4)	139
N7—H7C···Cl21^ix	0.91	2.91	3.57 (4)	131
N8—H8A···Cl2^ix	0.91	3.04	3.708 (17)	132
N8—H8A···Cl21^ix	0.91	2.97	3.68 (2)	136
N8—H8A···Cl5^ix	0.91	2.54	3.310 (18)	143
N8—H8B···Cl2^viii	0.91	2.54	3.34 (2)	146
N8—H8B···Cl21^viii	0.91	2.11	2.91 (3)	147
N9—H9A···Cl4	0.91	2.83	3.51 (5)	133
N9—H9A···Cl5^viii	0.91	2.57	3.16 (4)	124
N9—H9B···Cl2^ix	0.91	2.38	2.96 (3)	122
N9—H9B···Cl21^ix	0.91	2.48	2.96 (3)	113
N9—H9C···Cl2^viii	0.91	2.93	3.64 (5)	136
N9—H9C···Cl21^viii	0.91	2.54	3.22 (5)	131
N10—H10A···Cl2ⁱⁱⁱ	0.91	2.45	2.97 (3)	117
N10—H10A···Cl21ⁱⁱⁱ	0.91	2.49	2.95 (3)	111
N10—H10A···Cl6ⁱⁱⁱ	0.91	2.85	3.71 (4)	158
N10—H10B···Cl2	0.91	2.73	3.55 (5)	149

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

(phase_IV) top

Crystal data top

CdCl₅H₁₅N₆	D_x = 2.151 Mg m⁻³
M_r = 388.83	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pm2₁n	Cell parameters from 1126 reflections
a = 22.615 (6) Å	θ = 1.8–30.6°
b = 7.452 (3) Å	µ = 2.90 mm⁻¹
c = 14.248 (4) Å	T = 300 K
V = 2401.2 (13) Å³	Needle, colourless
Z = 8	0.52 × 0.07 × 0.04 mm
F(000) = 1520

Data collection top

Xcalibur with CCD Ruby detector diffractometer	2726 reflections with I > 2σ(I)
ω scans	R_int = 0.033
Absorption correction: analytical CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)	θ_max = 30.7°, θ_min = 1.8°
T_min = 0.465, T_max = 0.891	h = −30→26
8461 measured reflections	k = −10→5
4551 independent reflections	l = −20→17

Refinement top

Refinement on F²	Hydrogen site location: difference Fourier map
Least-squares matrix: full	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.056	w = 1/[σ²(F_o²) + (0.0501P)² + 0.3473P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.151	(Δ/σ)_max = 0.001
S = 1.05	Δρ_max = 0.94 e Å⁻³
4551 reflections	Δρ_min = −1.10 e Å⁻³
250 parameters	Absolute structure: Refined as an inversion twin.
7 restraints	Absolute structure parameter: 0.17 (16)

Special details top

Refinement. Refined as a 2-component inversion twin.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cd1	0.5000	0.38320 (17)	0.35950 (10)	0.0272 (5)	0.981 (7)
Cd11	0.530 (5)	0.384 (11)	0.379 (6)	0.0272 (5)	0.010 (3)
Cd2	0.5000	0.88365 (16)	0.63225 (8)	0.0309 (4)
Cd3	0.74704 (5)	0.37520 (12)	0.86372 (8)	0.0299 (3)	0.985 (3)
Cd31	0.712 (4)	0.378 (8)	0.867 (3)	0.0299 (3)	0.015 (3)
Cl2	0.61531 (17)	0.3779 (10)	0.3723 (2)	0.0740 (16)
Cl3	0.5000	0.1333 (10)	0.4950 (6)	0.0589 (16)
Cl4	0.5000	0.6425 (8)	0.2391 (5)	0.0389 (15)
Cl5	0.5000	0.1403 (8)	0.2344 (4)	0.0580 (19)
Cl6	0.5000	0.6320 (11)	0.4945 (6)	0.0488 (14)
Cl7	0.38618 (18)	0.8836 (10)	0.6141 (3)	0.0853 (17)
Cl9	0.5000	0.6267 (9)	0.7519 (5)	0.070 (2)
Cl10	0.5000	1.1233 (9)	0.7583 (5)	0.062 (2)
Cl11	0.63326 (14)	0.3324 (8)	0.8884 (2)	0.0478 (10)
Cl12	0.86292 (13)	0.4158 (7)	0.8729 (2)	0.0400 (7)
Cl14	0.73575 (18)	0.6233 (7)	0.7419 (4)	0.0468 (11)
Cl15	0.75374 (13)	0.1233 (7)	0.7420 (4)	0.0412 (14)
Cl16	0.73823 (14)	0.6219 (9)	1.0013 (5)	0.0411 (8)
N1	0.5000	0.984 (2)	0.9773 (8)	0.042 (4)
H1A	0.5245	0.9496	0.9319	0.063*	0.5
H1B	0.5118	1.0890	1.0003	0.063*	0.5
H1C	0.4636	0.9950	0.9541	0.063*	0.5
N2	0.5000	0.8478 (19)	1.0501 (7)	0.027 (3)
H2A	0.4753	0.8819	1.0954	0.040*	0.5
H2B	0.5363	0.8371	1.0734	0.040*	0.5
N3	0.5000	0.3558 (18)	1.0417 (7)	0.028 (2)
H3A	0.5071	0.2489	1.0162	0.042*	0.5
H3B	0.4649	0.3542	1.0700	0.042*	0.5
H3C	0.5280	0.3807	1.0836	0.042*	0.5
N4	0.5000	0.4893 (18)	0.9657 (8)	0.028 (2)
H4A	0.5354	0.4932	0.9385	0.042*	0.5
H4B	0.4919	0.5957	0.9910	0.042*	0.5
N5	0.5860 (9)	0.917 (4)	0.369 (2)	0.047 (6)	0.49 (2)
H5A	0.5632	0.8860	0.3209	0.070*	0.49 (2)
H5B	0.5952	1.0330	0.3646	0.070*	0.49 (2)
H5C	0.5666	0.8981	0.4226	0.070*	0.49 (2)
N6	0.6411 (9)	0.817 (4)	0.3670 (16)	0.047 (6)	0.49 (2)
H6A	0.6318	0.7011	0.3640	0.070*	0.49 (2)
H6C	0.6628	0.8466	0.3173	0.070*	0.49 (2)
N7	0.5973 (12)	0.849 (4)	0.356 (3)	0.081 (9)	0.51 (2)
H7A	0.5649	0.9164	0.3540	0.122*	0.51 (2)
H7B	0.5933	0.7669	0.4015	0.122*	0.51 (2)
H7C	0.6024	0.7938	0.3015	0.122*	0.51 (2)
N8	0.6498 (10)	0.955 (4)	0.3741 (18)	0.081 (9)	0.51 (2)
H8A	0.6385	1.0696	0.3767	0.122*	0.51 (2)
H8B	0.6765	0.9416	0.3289	0.122*	0.51 (2)
N9	0.6065 (5)	0.798 (2)	0.8722 (9)	0.034 (4)	0.70 (2)
H9A	0.5854	0.7937	0.8195	0.050*	0.70 (2)
H9B	0.5845	0.8438	0.9181	0.050*	0.70 (2)
H9C	0.6177	0.6872	0.8879	0.050*	0.70 (2)
N10	0.6571 (6)	0.913 (3)	0.8671 (13)	0.051 (5)	0.70 (2)
H10A	0.6798	0.8641	0.8228	0.077*	0.70 (2)
H10B	0.6774	0.9201	0.9204	0.077*	0.70 (2)
N11	0.6346 (16)	0.891 (6)	0.818 (2)	0.046 (11)*	0.30 (2)
H11A	0.6312	0.7952	0.7807	0.068*	0.30 (2)
H11B	0.6689	0.9451	0.8067	0.068*	0.30 (2)
H11C	0.6051	0.9668	0.8059	0.068*	0.30 (2)
N12	0.6312 (14)	0.869 (5)	0.9069 (19)	0.030 (8)*	0.30 (2)
H12A	0.6640	0.8093	0.9214	0.045*	0.30 (2)
H12C	0.6281	0.9654	0.9436	0.045*	0.30 (2)
N13	0.7505 (9)	0.285 (4)	0.4665 (18)	0.060 (5)*	0.55
H13A	0.7523	0.1772	0.4933	0.089*	0.55
H13B	0.7816	0.3000	0.4292	0.089*	0.55
H13C	0.7175	0.2930	0.4327	0.089*	0.55
N14	0.7522 (8)	0.414 (4)	0.5424 (14)	0.060 (5)*	0.55
H14A	0.7172	0.4158	0.5709	0.089*	0.55
H14B	0.7590	0.5206	0.5162	0.089*	0.55
N15	0.7511 (11)	0.385 (5)	0.437 (2)	0.077 (7)*	0.45
H15A	0.7854	0.3583	0.4102	0.116*	0.45
H15B	0.7502	0.5022	0.4503	0.116*	0.45
H15C	0.7215	0.3584	0.3985	0.116*	0.45
N16	0.7450 (13)	0.292 (6)	0.525 (3)	0.077 (7)*	0.45
H16A	0.7503	0.1755	0.5132	0.116*	0.45
H16B	0.7089	0.3085	0.5486	0.116*	0.45
N17	0.5845 (10)	0.388 (5)	0.626 (2)	0.085 (8)*	0.52 (2)
H17A	0.5728	0.3841	0.5668	0.127*	0.52 (2)
H17B	0.5841	0.5014	0.6463	0.127*	0.52 (2)
H17C	0.5602	0.3228	0.6615	0.127*	0.52 (2)
N18	0.6425 (10)	0.309 (5)	0.6268 (18)	0.085 (8)*	0.52 (2)
H18A	0.6425	0.2143	0.6650	0.127*	0.52 (2)
H18B	0.6664	0.3929	0.6497	0.127*	0.52 (2)
N19	0.6050 (16)	0.336 (5)	0.685 (2)	0.110 (14)*	0.48 (2)
H19A	0.5705	0.3715	0.7090	0.165*	0.48 (2)
H19B	0.6322	0.3345	0.7303	0.165*	0.48 (2)
H19C	0.6012	0.2269	0.6609	0.165*	0.48 (2)
N20	0.6279 (17)	0.435 (5)	0.606 (2)	0.107 (14)*	0.48 (2)
H20A	0.6515	0.5180	0.6306	0.161*	0.48 (2)
H20B	0.5961	0.4867	0.5815	0.161*	0.48 (2)
N21	0.8369 (5)	0.8378 (18)	0.8632 (7)	0.048 (3)
H21A	0.8112	0.8759	0.8204	0.072*
H21B	0.8193	0.8327	0.9191	0.072*
H21C	0.8499	0.7291	0.8475	0.072*
N22	0.8854 (4)	0.9574 (15)	0.8673 (7)	0.043 (3)
H22A	0.8736	1.0605	0.8927	0.064*
H22B	0.8990	0.9774	0.8097	0.064*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0365 (12)	0.0212 (7)	0.0240 (7)	0.000	0.000	0.0003 (9)
Cd11	0.0365 (12)	0.0212 (7)	0.0240 (7)	0.000	0.000	0.0003 (9)
Cd2	0.0380 (7)	0.0271 (9)	0.0276 (6)	0.000	0.000	0.0016 (11)
Cd3	0.0332 (7)	0.0237 (6)	0.0328 (6)	0.0014 (5)	−0.0007 (3)	−0.0002 (10)
Cd31	0.0332 (7)	0.0237 (6)	0.0328 (6)	0.0014 (5)	−0.0007 (3)	−0.0002 (10)
Cl2	0.0406 (19)	0.117 (5)	0.064 (2)	0.003 (3)	−0.0007 (17)	0.019 (3)
Cl3	0.115 (5)	0.025 (2)	0.037 (3)	0.000	0.000	0.012 (2)
Cl4	0.053 (3)	0.023 (3)	0.041 (3)	0.000	0.000	0.007 (3)
Cl5	0.123 (5)	0.025 (3)	0.025 (3)	0.000	0.000	−0.004 (2)
Cl6	0.083 (4)	0.033 (2)	0.031 (3)	0.000	0.000	−0.014 (2)
Cl7	0.0369 (18)	0.123 (5)	0.096 (3)	0.001 (3)	0.005 (2)	−0.016 (3)
Cl9	0.146 (6)	0.034 (3)	0.029 (3)	0.000	0.000	0.012 (3)
Cl10	0.117 (5)	0.032 (4)	0.037 (3)	0.000	0.000	−0.013 (3)
Cl11	0.0253 (14)	0.038 (2)	0.080 (2)	0.0018 (15)	−0.0003 (16)	−0.0163 (18)
Cl12	0.0296 (13)	0.0239 (15)	0.0664 (18)	0.0026 (13)	0.0005 (14)	0.0080 (15)
Cl14	0.060 (2)	0.035 (3)	0.046 (2)	0.010 (2)	−0.006 (2)	0.006 (2)
Cl15	0.053 (2)	0.034 (3)	0.036 (3)	0.0011 (16)	0.0002 (13)	−0.005 (3)
Cl16	0.0478 (19)	0.0330 (17)	0.0424 (19)	−0.004 (2)	0.008 (2)	−0.0083 (18)
N1	0.067 (10)	0.019 (7)	0.039 (7)	0.000	0.000	0.004 (6)
N2	0.029 (6)	0.023 (6)	0.028 (6)	0.000	0.000	0.008 (5)
N3	0.039 (5)	0.013 (4)	0.033 (4)	0.000	0.000	0.001 (4)
N4	0.039 (5)	0.013 (4)	0.033 (4)	0.000	0.000	0.001 (4)
N5	0.037 (10)	0.045 (12)	0.059 (11)	−0.007 (9)	0.011 (8)	−0.011 (10)
N6	0.037 (10)	0.045 (12)	0.059 (11)	−0.007 (9)	0.011 (8)	−0.011 (10)
N7	0.078 (18)	0.077 (19)	0.088 (16)	−0.030 (15)	−0.003 (13)	−0.004 (14)
N8	0.078 (18)	0.077 (19)	0.088 (16)	−0.030 (15)	−0.003 (13)	−0.004 (14)
N9	0.033 (8)	0.028 (7)	0.040 (8)	−0.007 (7)	0.006 (6)	−0.015 (7)
N10	0.034 (8)	0.058 (12)	0.062 (11)	−0.001 (9)	0.020 (8)	0.000 (10)
N21	0.048 (6)	0.028 (6)	0.067 (7)	−0.013 (5)	−0.021 (5)	0.011 (5)
N22	0.032 (5)	0.019 (5)	0.077 (7)	−0.001 (4)	−0.011 (5)	−0.004 (5)

Geometric parameters (Å, º) top

Cd1—Cd11ⁱ	0.74 (13)	N5—H5B	0.8900
Cd1—Cd11	0.74 (13)	N5—H5C	0.8900
Cd1—Cl5	2.540 (6)	N6—H6A	0.8900
Cd1—Cl4	2.584 (7)	N6—H6C	0.8899
Cd1—Cl2	2.614 (4)	N7—N8	1.450 (11)
Cd1—Cl2ⁱ	2.615 (4)	N7—H7A	0.8900
Cd1—Cl6	2.672 (8)	N7—H7B	0.8900
Cd1—Cl3	2.682 (8)	N7—H7C	0.8900
Cd11—Cd11ⁱ	1.4 (2)	N8—H8A	0.8900
Cd11—Cl2	1.92 (12)	N8—H8B	0.8900
Cd11—Cl6	2.57 (8)	N9—N10	1.432 (11)
Cd11—Cl3	2.59 (8)	N9—H9A	0.8900
Cd11—Cl5	2.84 (10)	N9—H9B	0.8900
Cd11—Cl4	2.86 (10)	N9—H9C	0.8900
Cd2—Cl10	2.532 (7)	N10—H10A	0.8900
Cd2—Cl9	2.563 (7)	N10—H10B	0.8900
Cd2—Cl7	2.587 (4)	N11—N12	1.28 (4)
Cd2—Cl7ⁱ	2.587 (4)	N11—H11A	0.8900
Cd2—Cl3ⁱⁱ	2.699 (8)	N11—H11B	0.8900
Cd2—Cl6	2.714 (8)	N11—H11C	0.8900
Cd3—Cd31	0.78 (8)	N12—H12A	0.8900
Cd3—Cl14	2.549 (6)	N12—H12C	0.8900
Cd3—Cl15	2.560 (6)	N13—N14	1.449 (11)
Cd3—Cl11	2.617 (3)	N13—H13A	0.8900
Cd3—Cl12	2.641 (3)	N13—H13B	0.8900
Cd3—Cl16	2.695 (7)	N13—H13C	0.8900
Cd3—Cl16ⁱⁱⁱ	2.715 (7)	N14—H14A	0.8900
Cd31—Cl11	1.85 (8)	N14—H14B	0.8900
Cd31—Cl14	2.61 (6)	N15—N16	1.44 (4)
Cd31—Cl16	2.71 (5)	N15—H15A	0.8900
Cd31—Cl15	2.76 (6)	N15—H15B	0.8900
Cd31—Cl16ⁱⁱⁱ	2.90 (6)	N15—H15C	0.8900
Cl3—Cd11ⁱ	2.59 (8)	N16—H16A	0.8900
Cl3—Cd2^iv	2.699 (8)	N16—H16B	0.8900
Cl4—Cd11ⁱ	2.86 (10)	N17—N18	1.439 (11)
Cl5—Cd11ⁱ	2.83 (10)	N17—H17A	0.8900
Cl6—Cd11ⁱ	2.57 (8)	N17—H17B	0.8900
Cl16—Cd3^v	2.715 (7)	N17—H17C	0.8900
Cl16—Cd31^v	2.90 (6)	N18—H18A	0.8900
N1—N2	1.451 (16)	N18—H18B	0.8900
N1—H1A	0.8900	N19—N20	1.439 (11)
N1—H1B	0.8900	N19—H19A	0.8900
N1—H1C	0.8900	N19—H19B	0.8900
N2—H2A	0.8900	N19—H19C	0.8900
N2—H2B	0.8900	N20—H20A	0.8899
N3—N4	1.471 (14)	N20—H20B	0.8900
N3—H3A	0.8900	N21—N22	1.413 (13)
N3—H3B	0.8900	N21—H21A	0.8900
N3—H3C	0.8900	N21—H21B	0.8900
N4—H4A	0.8900	N21—H21C	0.8900
N4—H4B	0.8900	N22—H22A	0.8900
N5—N6	1.454 (11)	N22—H22B	0.8900
N5—H5A	0.8899

Cd11ⁱ—Cd1—Cd11	136 (10)	Cd11—Cl6—Cd1	16 (3)
Cd11ⁱ—Cd1—Cl5	106 (6)	Cd11ⁱ—Cl6—Cd1	16 (3)
Cd11—Cd1—Cl5	106 (6)	Cd11—Cl6—Cd2	164 (3)
Cd11ⁱ—Cd1—Cl4	104 (6)	Cd11ⁱ—Cl6—Cd2	164 (3)
Cd11—Cd1—Cl4	104 (6)	Cd1—Cl6—Cd2	179.7 (4)
Cl5—Cd1—Cl4	93.85 (16)	Cd31—Cl11—Cd3	4.0 (18)
Cd11ⁱ—Cd1—Cl2	154 (6)	Cd3—Cl14—Cd31	17.4 (17)
Cd11—Cd1—Cl2	18 (6)	Cd3—Cl15—Cd31	16.4 (16)
Cl5—Cd1—Cl2	92.19 (14)	Cd3—Cl16—Cd31	16.7 (17)
Cl4—Cd1—Cl2	93.30 (14)	Cd3—Cl16—Cd3^v	168.63 (13)
Cd11ⁱ—Cd1—Cl2ⁱ	18 (6)	Cd31—Cl16—Cd3^v	174.5 (17)
Cd11—Cd1—Cl2ⁱ	154 (6)	Cd3—Cl16—Cd31^v	153.1 (16)
Cl5—Cd1—Cl2ⁱ	92.19 (14)	Cd31—Cl16—Cd31^v	169.7 (3)
Cl4—Cd1—Cl2ⁱ	93.30 (14)	Cd3^v—Cl16—Cd31^v	15.6 (15)
Cl2—Cd1—Cl2ⁱ	171.82 (17)	N2—N1—H1A	108.6
Cd11ⁱ—Cd1—Cl6	74 (6)	N2—N1—H1B	110.6
Cd11—Cd1—Cl6	74 (6)	H1A—N1—H1B	109.5
Cl5—Cd1—Cl6	178.5 (3)	N2—N1—H1C	109.2
Cl4—Cd1—Cl6	87.7 (3)	H1A—N1—H1C	109.5
Cl2—Cd1—Cl6	87.72 (13)	H1B—N1—H1C	109.5
Cl2ⁱ—Cd1—Cl6	87.72 (13)	N1—N2—H2A	108.6
Cd11ⁱ—Cd1—Cl3	75 (6)	N1—N2—H2B	109.2
Cd11—Cd1—Cl3	75 (6)	H2A—N2—H2B	109.5
Cl5—Cd1—Cl3	90.6 (3)	N4—N3—H3A	107.8
Cl4—Cd1—Cl3	175.6 (3)	N4—N3—H3B	110.0
Cl2—Cd1—Cl3	86.53 (13)	H3A—N3—H3B	109.5
Cl2ⁱ—Cd1—Cl3	86.53 (13)	N4—N3—H3C	110.6
Cl6—Cd1—Cl3	87.93 (14)	H3A—N3—H3C	109.5
Cd1—Cd11—Cd11ⁱ	22 (6)	H3B—N3—H3C	109.5
Cd1—Cd11—Cl2	155 (8)	N3—N4—H4A	110.0
Cd11ⁱ—Cd11—Cl2	177 (3)	N3—N4—H4B	107.8
Cd1—Cd11—Cl6	90 (7)	H4A—N4—H4B	109.5
Cd11ⁱ—Cd11—Cl6	74 (3)	N6—N5—H5A	110.3
Cl2—Cd11—Cl6	109 (5)	N6—N5—H5B	107.2
Cd1—Cd11—Cl3	89 (7)	H5A—N5—H5B	109.5
Cd11ⁱ—Cd11—Cl3	75 (3)	N6—N5—H5C	110.9
Cl2—Cd11—Cl3	106 (5)	H5A—N5—H5C	109.5
Cl6—Cd11—Cl3	92 (2)	H5B—N5—H5C	109.5
Cd1—Cd11—Cl5	60 (6)	N5—N6—H6A	107.3
Cd11ⁱ—Cd11—Cl5	76 (2)	N5—N6—H6C	111.1
Cl2—Cd11—Cl5	101 (3)	H6A—N6—H6C	109.5
Cl6—Cd11—Cl5	150 (5)	N8—N7—H7A	111.7
Cl3—Cd11—Cl5	86 (3)	N8—N7—H7B	109.3
Cd1—Cd11—Cl4	61 (6)	H7A—N7—H7B	109.5
Cd11ⁱ—Cd11—Cl4	76 (2)	N8—N7—H7C	107.4
Cl2—Cd11—Cl4	103 (3)	H7A—N7—H7C	109.5
Cl6—Cd11—Cl4	84 (3)	H7B—N7—H7C	109.5
Cl3—Cd11—Cl4	150 (5)	N7—N8—H8A	107.3
Cl5—Cd11—Cl4	82 (3)	N7—N8—H8B	111.6
Cl10—Cd2—Cl9	93.17 (17)	H8A—N8—H8B	109.5
Cl10—Cd2—Cl7	94.09 (15)	N10—N9—H9A	113.9
Cl9—Cd2—Cl7	93.81 (16)	N10—N9—H9B	104.7
Cl10—Cd2—Cl7ⁱ	94.09 (15)	H9A—N9—H9B	109.5
Cl9—Cd2—Cl7ⁱ	93.81 (15)	N10—N9—H9C	109.7
Cl7—Cd2—Cl7ⁱ	168.50 (19)	H9A—N9—H9C	109.5
Cl10—Cd2—Cl3ⁱⁱ	91.6 (3)	H9B—N9—H9C	109.5
Cl9—Cd2—Cl3ⁱⁱ	175.2 (3)	N9—N10—H10A	104.8
Cl7—Cd2—Cl3ⁱⁱ	85.84 (15)	N9—N10—H10B	114.0
Cl7ⁱ—Cd2—Cl3ⁱⁱ	85.84 (15)	H10A—N10—H10B	109.5
Cl10—Cd2—Cl6	178.9 (3)	N12—N11—H11A	118.7
Cl9—Cd2—Cl6	88.0 (3)	N12—N11—H11B	106.5
Cl7—Cd2—Cl6	85.83 (14)	H11A—N11—H11B	109.5
Cl7ⁱ—Cd2—Cl6	85.83 (14)	N12—N11—H11C	102.9
Cl3ⁱⁱ—Cd2—Cl6	87.25 (14)	H11A—N11—H11C	109.5
Cd31—Cd3—Cl14	85 (4)	H11B—N11—H11C	109.5
Cd31—Cd3—Cl15	97 (4)	N11—N12—H12A	104.1
Cl14—Cd3—Cl15	94.40 (13)	N11—N12—H12C	118.9
Cd31—Cd3—Cl11	10 (4)	H12A—N12—H12C	109.5
Cl14—Cd3—Cl11	94.67 (15)	N14—N13—H13A	106.1
Cl15—Cd3—Cl11	93.44 (13)	N14—N13—H13B	109.9
Cd31—Cd3—Cl12	170 (4)	H13A—N13—H13B	109.5
Cl14—Cd3—Cl12	92.88 (14)	N14—N13—H13C	112.4
Cl15—Cd3—Cl12	93.38 (12)	H13A—N13—H13C	109.5
Cl11—Cd3—Cl12	169.41 (12)	H13B—N13—H13C	109.5
Cd31—Cd3—Cl16	82 (4)	N13—N14—H14A	109.0
Cl14—Cd3—Cl16	89.6 (2)	N13—N14—H14B	106.5
Cl15—Cd3—Cl16	175.8 (2)	H14A—N14—H14B	109.5
Cl11—Cd3—Cl16	84.99 (12)	N16—N15—H15A	110.4
Cl12—Cd3—Cl16	87.65 (13)	N16—N15—H15B	106.9
Cd31—Cd3—Cl16ⁱⁱⁱ	96 (4)	H15A—N15—H15B	109.5
Cl14—Cd3—Cl16ⁱⁱⁱ	177.3 (2)	N16—N15—H15C	111.0
Cl15—Cd3—Cl16ⁱⁱⁱ	87.9 (2)	H15A—N15—H15C	109.5
Cl11—Cd3—Cl16ⁱⁱⁱ	86.61 (14)	H15B—N15—H15C	109.5
Cl12—Cd3—Cl16ⁱⁱⁱ	85.56 (12)	N15—N16—H16A	107.0
Cl16—Cd3—Cl16ⁱⁱⁱ	88.17 (4)	N15—N16—H16B	110.2
Cd3—Cd31—Cl11	166 (6)	H16A—N16—H16B	109.5
Cd3—Cd31—Cl14	77 (4)	N18—N17—H17A	105.2
Cl11—Cd31—Cl14	116 (3)	N18—N17—H17B	113.4
Cd3—Cd31—Cl16	81 (4)	H17A—N17—H17B	109.5
Cl11—Cd31—Cl16	102 (2)	N18—N17—H17C	109.6
Cl14—Cd31—Cl16	88.2 (18)	H17A—N17—H17C	109.5
Cd3—Cd31—Cl15	67 (4)	H17B—N17—H17C	109.5
Cl11—Cd31—Cl15	108 (3)	N17—N18—H18A	109.2
Cl14—Cd31—Cl15	88.5 (17)	N17—N18—H18B	105.5
Cl16—Cd31—Cl15	148 (3)	H18A—N18—H18B	109.5
Cd3—Cd31—Cl16ⁱⁱⁱ	69 (4)	N20—N19—H19A	117.7
Cl11—Cd31—Cl16ⁱⁱⁱ	98 (2)	N20—N19—H19B	108.9
Cl14—Cd31—Cl16ⁱⁱⁱ	146 (3)	H19A—N19—H19B	109.5
Cl16—Cd31—Cl16ⁱⁱⁱ	84.3 (15)	N20—N19—H19C	101.4
Cl15—Cd31—Cl16ⁱⁱⁱ	80.5 (16)	H19A—N19—H19C	109.5
Cd11—Cl2—Cd1	7 (3)	H19B—N19—H19C	109.5
Cd11—Cl3—Cd11ⁱ	31 (6)	N19—N20—H20A	105.3
Cd11—Cl3—Cd1	16 (3)	N19—N20—H20B	103.9
Cd11ⁱ—Cl3—Cd1	16 (3)	H20A—N20—H20B	109.5
Cd11—Cl3—Cd2^iv	164 (3)	N22—N21—H21A	109.5
Cd11ⁱ—Cl3—Cd2^iv	164 (3)	N22—N21—H21B	109.7
Cd1—Cl3—Cd2^iv	179.6 (4)	H21A—N21—H21B	109.5
Cd1—Cl4—Cd11ⁱ	15 (2)	N22—N21—H21C	109.2
Cd1—Cl4—Cd11	15 (2)	H21A—N21—H21C	109.5
Cd11ⁱ—Cl4—Cd11	28 (4)	H21B—N21—H21C	109.5
Cd1—Cl5—Cd11ⁱ	15 (2)	N21—N22—H22A	109.2
Cd1—Cl5—Cd11	15 (2)	N21—N22—H22B	109.6
Cd11ⁱ—Cl5—Cd11	28 (5)	H22A—N22—H22B	109.5
Cd11—Cl6—Cd11ⁱ	31 (6)

Cl5—Cd1—Cd11—Cd11ⁱ	−134 (18)	Cl2ⁱ—Cd1—Cd11—Cl4	−130 (15)
Cl4—Cd1—Cd11—Cd11ⁱ	128 (17)	Cl6—Cd1—Cd11—Cl4	−83 (2)
Cl2—Cd1—Cd11—Cd11ⁱ	−177 (4)	Cl3—Cd1—Cd11—Cl4	−175.6 (3)
Cl2ⁱ—Cd1—Cd11—Cd11ⁱ	−2 (3)	Cl14—Cd3—Cd31—Cl11	165 (23)
Cl6—Cd1—Cd11—Cd11ⁱ	45 (18)	Cl15—Cd3—Cd31—Cl11	71 (23)
Cl3—Cd1—Cd11—Cd11ⁱ	−48 (17)	Cl12—Cd3—Cd31—Cl11	−115 (26)
Cd11ⁱ—Cd1—Cd11—Cl2	177 (4)	Cl16—Cd3—Cd31—Cl11	−105 (23)
Cl5—Cd1—Cd11—Cl2	43 (21)	Cl16ⁱⁱⁱ—Cd3—Cd31—Cl11	−18 (23)
Cl4—Cd1—Cd11—Cl2	−55 (21)	Cl15—Cd3—Cd31—Cl14	−93.9 (6)
Cl2ⁱ—Cd1—Cd11—Cl2	175 (7)	Cl11—Cd3—Cd31—Cl14	−165 (23)
Cl6—Cd1—Cd11—Cl2	−139 (21)	Cl12—Cd3—Cd31—Cl14	81 (22)
Cl3—Cd1—Cd11—Cl2	129 (21)	Cl16—Cd3—Cd31—Cl14	90.2 (7)
Cd11ⁱ—Cd1—Cd11—Cl6	−45 (18)	Cl16ⁱⁱⁱ—Cd3—Cd31—Cl14	177.6 (2)
Cl5—Cd1—Cd11—Cl6	−178.5 (3)	Cl14—Cd3—Cd31—Cl16	−90.2 (7)
Cl4—Cd1—Cd11—Cl6	83 (2)	Cl15—Cd3—Cd31—Cl16	175.9 (2)
Cl2—Cd1—Cd11—Cl6	139 (21)	Cl11—Cd3—Cd31—Cl16	105 (23)
Cl2ⁱ—Cd1—Cd11—Cl6	−47 (15)	Cl12—Cd3—Cd31—Cl16	−9 (23)
Cl3—Cd1—Cd11—Cl6	−92 (2)	Cl16ⁱⁱⁱ—Cd3—Cd31—Cl16	87.4 (7)
Cd11ⁱ—Cd1—Cd11—Cl3	48 (17)	Cl14—Cd3—Cd31—Cl15	93.9 (6)
Cl5—Cd1—Cd11—Cl3	−86 (2)	Cl11—Cd3—Cd31—Cl15	−71 (23)
Cl4—Cd1—Cd11—Cl3	175.6 (3)	Cl12—Cd3—Cd31—Cl15	175 (23)
Cl2—Cd1—Cd11—Cl3	−129 (21)	Cl16—Cd3—Cd31—Cl15	−175.9 (2)
Cl2ⁱ—Cd1—Cd11—Cl3	46 (15)	Cl16ⁱⁱⁱ—Cd3—Cd31—Cl15	−88.5 (7)
Cl6—Cd1—Cd11—Cl3	92 (2)	Cl14—Cd3—Cd31—Cl16ⁱⁱⁱ	−177.6 (2)
Cd11ⁱ—Cd1—Cd11—Cl5	134 (17)	Cl15—Cd3—Cd31—Cl16ⁱⁱⁱ	88.5 (7)
Cl4—Cd1—Cd11—Cl5	−98 (2)	Cl11—Cd3—Cd31—Cl16ⁱⁱⁱ	18 (23)
Cl2—Cd1—Cd11—Cl5	−43 (21)	Cl12—Cd3—Cd31—Cl16ⁱⁱⁱ	−97 (22)
Cl2ⁱ—Cd1—Cd11—Cl5	132 (15)	Cl16—Cd3—Cd31—Cl16ⁱⁱⁱ	−87.4 (7)
Cl6—Cd1—Cd11—Cl5	178.5 (3)	Cl14—Cd31—Cl11—Cd3	163 (25)
Cl3—Cd1—Cd11—Cl5	86 (2)	Cl16—Cd31—Cl11—Cd3	−103 (23)
Cd11ⁱ—Cd1—Cd11—Cl4	−128 (17)	Cl15—Cd31—Cl11—Cd3	66 (22)
Cl5—Cd1—Cd11—Cl4	98 (2)	Cl16ⁱⁱⁱ—Cd31—Cl11—Cd3	−17 (21)
Cl2—Cd1—Cd11—Cl4	55 (21)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···Cl10	0.89	2.85	3.289 (14)	112
N1—H1A···N9	0.89	2.33	3.157 (15)	154
N1—H1A···N12	0.89	2.51	3.25 (3)	140
N1—H1B···N3ⁱⁱ	0.89	2.09	2.92 (2)	154
N1—H1C···N9ⁱ	0.89	2.46	3.157 (15)	136
N1—H1C···N12ⁱ	0.89	2.44	3.25 (3)	152
N2—H2A···Cl5^vi	0.89	2.82	3.413 (13)	126
N2—H2A···Cl12^vii	0.89	2.59	3.327 (5)	140
N2—H2B···Cl12^v	0.89	2.47	3.327 (5)	161
N3—H3A···N1^iv	0.89	2.06	2.92 (2)	163
N3—H3B···N22^viii	0.89	2.15	2.995 (10)	158
N3—H3C···N22ⁱⁱⁱ	0.89	2.16	2.995 (10)	157
N4—H4A···Cl11	0.89	2.62	3.415 (7)	150
N4—H4B···N2	0.89	2.07	2.93 (2)	163
N5—H5A···Cl4	0.89	2.59	3.38 (3)	148
N5—H5A···Cl5ⁱⁱ	0.89	2.67	3.20 (3)	119
N5—H5B···Cl2ⁱⁱ	0.89	2.61	3.50 (3)	173
N5—H5C···Cl3ⁱⁱ	0.89	2.53	3.10 (2)	122
N5—H5C···Cl6	0.89	2.69	3.39 (3)	136
N5—H5C···Cl7ⁱ	0.89	2.93	3.56 (3)	129
N6—H6A···Cl2	0.89	2.44	3.32 (3)	173
N6—H6C···Cl12^ix	0.89	2.82	3.50 (2)	134
N6—H6C···Cl15^ix	0.89	2.65	3.19 (2)	119
N7—H7A···Cl3ⁱⁱ	0.89	2.97	3.64 (3)	134
N7—H7A···Cl5ⁱⁱ	0.89	2.80	3.55 (4)	142
N7—H7B···Cl2	0.89	2.97	3.54 (3)	123
N7—H7B···Cl6	0.89	2.69	3.36 (3)	134
N7—H7C···Cl4	0.89	2.72	3.16 (3)	112
N7—H7C···Cl12^ix	0.89	2.76	3.43 (4)	133
N8—H8A···Cl2ⁱⁱ	0.89	2.36	3.25 (3)	175
N8—H8B···Cl14^ix	0.89	2.60	3.32 (2)	138
N9—H9A···Cl9	0.89	2.49	3.219 (14)	139
N9—H9B···N1	0.89	2.34	3.157 (15)	154
N9—H9B···N2	0.89	2.68	3.516 (14)	157
N9—H9C···Cl11	0.89	2.67	3.527 (15)	163
N10—H10A···Cl14	0.89	2.48	3.315 (18)	157
N10—H10A···Cl15ⁱⁱ	0.89	2.80	3.227 (15)	111
N10—H10B···Cl16	0.89	2.86	3.42 (2)	123
N10—H10B···Cl16^v	0.89	2.67	3.398 (16)	140
N11—H11A···Cl7ⁱ	0.89	2.50	2.94 (3)	111
N11—H11A···Cl14	0.89	2.75	3.22 (4)	115
N11—H11B···Cl15ⁱⁱ	0.89	2.51	3.38 (4)	167
N11—H11C···Cl10	0.89	2.73	3.60 (4)	166
N12—H12A···Cl16	0.89	2.46	3.33 (3)	164
N12—H12C···Cl11ⁱⁱ	0.89	2.85	3.46 (4)	128
N12—H12C···Cl12^v	0.89	2.65	3.16 (3)	117
N13—H13A···N14^x	0.89	2.03	2.77 (3)	140
N13—H13B···Cl7^xi	0.89	2.52	3.36 (2)	157
N13—H13B···Cl14^x	0.89	2.80	3.22 (2)	110
N13—H13C···Cl2	0.89	2.55	3.41 (2)	164
N14—H14B···N13^ix	0.89	2.00	2.77 (3)	144
N15—H15A···Cl7^xi	0.89	2.31	3.14 (3)	155
N15—H15B···N16^ix	0.89	2.19	3.07 (6)	175
N15—H15C···Cl2	0.89	2.44	3.21 (3)	145
N16—H16A···N15^x	0.89	2.27	3.07 (6)	150
N17—H17A···Cl2	0.89	2.93	3.69 (3)	144
N17—H17A···Cl3	0.89	2.69	3.28 (3)	125
N17—H17A···Cl6	0.89	2.68	3.24 (3)	122
N17—H17B···Cl7ⁱ	0.89	2.96	3.75 (4)	149
N17—H17B···Cl9	0.89	2.60	3.16 (3)	122
N17—H17C···Cl10^iv	0.89	2.44	3.33 (3)	175
N18—H18A···Cl7^xii	0.89	2.65	3.24 (4)	125
N18—H18A···Cl15	0.89	2.83	3.31 (2)	115
N18—H18B···Cl14	0.89	2.67	3.55 (3)	172
N19—H19A···Cl9	0.89	2.56	3.35 (4)	149
N19—H19A···Cl10^iv	0.89	2.54	3.04 (3)	116
N19—H19B···Cl11	0.89	2.25	2.97 (3)	137
N19—H19C···Cl7^xii	0.89	2.66	3.53 (4)	166
N20—H20A···Cl7ⁱ	0.89	2.86	3.36 (4)	117
N20—H20A···Cl14	0.89	2.60	3.42 (4)	153
N20—H20B···Cl6	0.89	2.73	3.61 (4)	176
N21—H21A···Cl14	0.89	2.78	3.283 (11)	118
N21—H21A···Cl15ⁱⁱ	0.89	2.52	3.324 (12)	151
N21—H21B···Cl11^v	0.89	2.95	3.602 (10)	132
N21—H21B···Cl16	0.89	2.68	3.383 (12)	136
N21—H21B···Cl16^v	0.89	2.76	3.331 (14)	123
N21—H21C···Cl12	0.89	2.38	3.202 (14)	154
N22—H22A···Cl12ⁱⁱ	0.89	2.67	3.455 (11)	147
N22—H22A···Cl16^v	0.89	2.98	3.580 (11)	126
N22—H22B···Cl2^ix	0.89	2.72	3.465 (11)	143
N22—H22B···Cl4^xiii	0.89	2.69	3.304 (11)	128

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

(phase_V) top

Crystal data top

CdCl₅H₁₅N₆	D_x = 2.126 Mg m⁻³
M_r = 388.83	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Cmcm	Cell parameters from 720 reflections
a = 11.451 (4) Å	θ = 2.3–30.6°
b = 14.195 (4) Å	µ = 2.86 mm⁻¹
c = 7.473 (3) Å	T = 340 K
V = 1214.7 (7) Å³	Needle, colourless
Z = 4	0.52 × 0.07 × 0.04 mm
F(000) = 760

Data collection top

Xcalibur with CCD Ruby detector diffractometer	819 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.024
ω scans	θ_max = 30.7°, θ_min = 2.3°
Absorption correction: analytical CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)	h = −7→15
T_min = 0.529, T_max = 0.890	k = −19→17
2176 measured reflections	l = −10→4
957 independent reflections

Refinement top

Refinement on F²	4 restraints
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F² > 2σ(F²)] = 0.036	H-atom parameters constrained
wR(F²) = 0.085	w = 1/[σ²(F_o²) + (0.0425P)²] where P = (F_o² + 2F_c²)/3
S = 1.07	(Δ/σ)_max < 0.001
957 reflections	Δρ_max = 0.46 e Å⁻³
75 parameters	Δρ_min = −0.87 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cd1	0.5000	0.36251 (3)	0.2500	0.03212 (17)
Cl1	0.27307 (14)	0.37848 (11)	0.2500	0.0784 (6)
Cl4	0.5000	0.23986 (9)	−0.00030 (19)	0.0621 (4)
Cl6	0.5000	0.5000	0.0000	0.0616 (6)
N1	0.2811 (10)	0.1350 (15)	0.183 (2)	0.045 (4)	0.32 (2)
H1A	0.2812	0.1884	0.1202	0.068*	0.32 (2)
H1C	0.3406	0.1351	0.2592	0.068*	0.32 (2)
N2	0.1746 (9)	0.1281 (13)	0.2808 (16)	0.041 (5)	0.32 (2)
H2A	0.1895	0.1335	0.3972	0.062*	0.32 (2)
H2B	0.1414	0.0726	0.2594	0.062*	0.32 (2)
H2C	0.1265	0.1740	0.2471	0.062*	0.32 (2)
N3	0.254 (3)	0.102 (2)	0.320 (6)	0.10 (2)	0.18 (2)
H3A	0.2904	0.0561	0.2600	0.156*	0.18 (2)
H3B	0.1961	0.0773	0.3838	0.156*	0.18 (2)
N4	0.209 (4)	0.170 (3)	0.197 (4)	0.076 (11)	0.18 (2)
H4A	0.1474	0.1981	0.2452	0.114*	0.18 (2)
H4B	0.1875	0.1408	0.0962	0.114*	0.18 (2)
H4C	0.2638	0.2121	0.1725	0.114*	0.18 (2)
N5	0.487 (3)	−0.0326 (14)	0.332 (2)	0.042 (6)*	0.163 (8)
H5A	0.5219	−0.0872	0.3094	0.063*	0.163 (8)
H5B	0.4137	−0.0434	0.3681	0.063*	0.163 (8)
H5C	0.5253	−0.0024	0.4183	0.063*	0.163 (8)
N6	0.485 (3)	0.0242 (15)	0.1732 (18)	0.046 (6)*	0.163 (8)
H6A	0.4372	0.0730	0.1874	0.069*	0.163 (8)
H6B	0.5570	0.0451	0.1511	0.069*	0.163 (8)
N7	0.491 (6)	−0.0528 (11)	0.278 (6)	0.039 (10)*	0.087 (8)
H7A	0.4802	−0.0747	0.3880	0.058*	0.087 (8)
H7B	0.5592	−0.0724	0.2360	0.058*	0.087 (8)
H7C	0.4337	−0.0740	0.2070	0.058*	0.087 (8)
N8	0.488 (4)	0.0481 (10)	0.281 (4)	0.029 (8)*	0.087 (8)
H8A	0.4801	0.0670	0.3934	0.044*	0.087 (8)
H8B	0.5539	0.0720	0.2355	0.044*	0.087 (8)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0371 (3)	0.0309 (2)	0.0283 (2)	0.000	0.000	0.000
Cl1	0.0344 (8)	0.0814 (11)	0.1194 (18)	0.0005 (7)	0.000	0.000
Cl4	0.1016 (13)	0.0437 (6)	0.0410 (7)	0.000	0.000	−0.0120 (6)
Cl6	0.1045 (18)	0.0425 (9)	0.0380 (9)	0.000	0.000	0.0168 (8)
N1	0.033 (6)	0.051 (9)	0.052 (7)	−0.010 (6)	0.005 (5)	0.005 (6)
N2	0.042 (6)	0.061 (7)	0.022 (11)	0.002 (5)	−0.002 (4)	−0.007 (5)
N3	0.046 (18)	0.053 (15)	0.21 (7)	0.009 (13)	0.02 (2)	0.05 (2)
N4	0.08 (2)	0.09 (2)	0.058 (19)	0.025 (18)	0.008 (14)	0.024 (15)

Geometric parameters (Å, º) top

Cd1—Cl4	2.5553 (14)	N4—H4A	0.8900
Cd1—Cl4ⁱ	2.5553 (14)	N4—H4B	0.8900
Cd1—Cl1	2.6085 (19)	N4—H4C	0.8900
Cd1—Cl1ⁱⁱ	2.6085 (19)	N5—N6	1.438 (5)
Cd1—Cl6ⁱⁱⁱ	2.7018 (7)	N5—H5A	0.8900
Cd1—Cl6	2.7018 (7)	N5—H5B	0.8900
Cl6—Cd1^iv	2.7018 (7)	N5—H5C	0.8900
N1—N2	1.426 (5)	N6—H6A	0.8900
N1—H1A	0.8900	N6—H6B	0.8900
N1—H1C	0.8900	N7—N8	1.433 (5)
N2—H2A	0.8900	N7—H7A	0.8900
N2—H2B	0.8900	N7—H7B	0.8900
N2—H2C	0.8900	N7—H7C	0.8900
N3—N4	1.428 (5)	N8—H8A	0.8900
N3—H3A	0.8900	N8—H8B	0.8900
N3—H3B	0.8900

Cl4—Cd1—Cl4ⁱ	94.11 (7)	N4—N3—H3B	109.7
Cl4—Cd1—Cl1	93.39 (3)	H3A—N3—H3B	109.5
Cl4ⁱ—Cd1—Cl1	93.39 (3)	N3—N4—H4A	109.4
Cl4—Cd1—Cl1ⁱⁱ	93.40 (3)	N3—N4—H4B	109.6
Cl4ⁱ—Cd1—Cl1ⁱⁱ	93.39 (3)	H4A—N4—H4B	109.5
Cl1—Cd1—Cl1ⁱⁱ	170.03 (7)	N3—N4—H4C	109.4
Cl4—Cd1—Cl6ⁱⁱⁱ	176.69 (3)	H4A—N4—H4C	109.5
Cl4ⁱ—Cd1—Cl6ⁱⁱⁱ	89.20 (4)	H4B—N4—H4C	109.5
Cl1—Cd1—Cl6ⁱⁱⁱ	86.40 (3)	N6—N5—H5A	109.5
Cl1ⁱⁱ—Cd1—Cl6ⁱⁱⁱ	86.40 (3)	N6—N5—H5B	109.5
Cl4—Cd1—Cl6	89.20 (4)	H5A—N5—H5B	109.5
Cl4ⁱ—Cd1—Cl6	176.69 (3)	N6—N5—H5C	109.4
Cl1—Cd1—Cl6	86.40 (3)	H5A—N5—H5C	109.5
Cl1ⁱⁱ—Cd1—Cl6	86.40 (3)	H5B—N5—H5C	109.5
Cl6ⁱⁱⁱ—Cd1—Cl6	87.50 (3)	N5—N6—H6A	110.2
Cd1—Cl6—Cd1^iv	180.0	N5—N6—H6B	109.2
N2—N1—H1A	109.3	H6A—N6—H6B	109.5
N2—N1—H1C	108.9	N8—N7—H7A	109.5
H1A—N1—H1C	109.5	N8—N7—H7B	109.5
N1—N2—H2A	109.5	H7A—N7—H7B	109.5
N1—N2—H2B	109.5	N8—N7—H7C	109.5
H2A—N2—H2B	109.5	H7A—N7—H7C	109.5
N1—N2—H2C	109.5	H7B—N7—H7C	109.5
H2A—N2—H2C	109.5	N7—N8—H8A	108.5
H2B—N2—H2C	109.5	N7—N8—H8B	111.1
N4—N3—H3A	109.7	H8A—N8—H8B	109.5

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···Cl1	0.89	2.87	3.49 (2)	129
N1—H1A···Cl4	0.89	2.76	3.220 (11)	114
N1—H1C···Cl4ⁱ	0.89	2.96	3.76 (2)	150
N2—H2A···Cl1^v	0.89	2.68	3.558 (13)	171
N2—H2B···Cl1^vi	0.89	2.93	3.601 (18)	134
N2—H2B···Cl6^vii	0.89	2.73	3.422 (16)	136
N2—H2B···Cl6^viii	0.89	2.63	3.160 (12)	119
N2—H2C···Cl4^ix	0.89	2.64	3.450 (13)	151
N2—H2C···Cl4^viii	0.89	2.67	3.191 (14)	118
N3—H3A···Cl1^vi	0.89	2.62	3.23 (4)	126
N3—H3B···Cl6^viii	0.89	2.65	3.52 (4)	167
N4—H4A···Cl4^ix	0.89	2.64	3.09 (3)	112
N4—H4A···Cl4^viii	0.89	2.69	3.54 (3)	159
N4—H4B···Cl1^ix	0.89	2.64	3.41 (3)	146
N4—H4B···Cl6^vii	0.89	3.02	3.70 (6)	135
N4—H4C···Cl1	0.89	2.43	3.08 (5)	130
N4—H4C···Cl4	0.89	3.02	3.78 (5)	144
N5—H5A···Cl1^x	0.89	2.95	3.57 (4)	128
N5—H5A···Cl4^xi	0.89	2.60	3.200 (17)	125
N5—H5B···Cl1^vi	0.89	2.57	3.29 (4)	139
N6—H6A···Cl4	0.89	2.84	3.329 (19)	116
N7—H7A···Cl4^xi	0.89	2.50	3.13 (3)	129
N7—H7B···Cl1^x	0.89	2.55	3.38 (7)	157
N7—H7C···Cl1^vi	0.89	2.48	3.18 (7)	135
N7—H7C···Cl4^xii	0.89	2.92	3.37 (3)	113
N8—H8A···Cl4ⁱ	0.89	2.59	3.182 (19)	125
N8—H8B···Cl4	0.89	3.03	3.44 (2)	110

Symmetry codes: (i) x, y, −z+1/2; (v) −x+1/2, −y+1/2, −z+1; (vi) −x+1/2, y−1/2, −z+1/2; (vii) x−1/2, y−1/2, z; (viii) −x+1/2, −y+1/2, z+1/2; (ix) −x+1/2, −y+1/2, −z; (x) x+1/2, y−1/2, z; (xi) −x+1, −y, z+1/2; (xii) −x+1, −y, −z.

(phase_I_Pc) top

Crystal data top

CdCl₅H₁₅N₆	F(000) = 3040
M_r = 388.83	D_x = 2.150 Mg m⁻³
Monoclinic, Pc	Mo Kα radiation, λ = 0.71073 Å
a = 22.646 (6) Å	Cell parameters from 6101 reflections
b = 7.4535 (18) Å	θ = 3.7–30.2°
c = 28.464 (7) Å	µ = 2.90 mm⁻¹
β = 90.03 (3)°	T = 280 K
V = 4804 (2) Å³	Needle, colourless
Z = 16	1.05 × 0.07 × 0.05 mm

Data collection top

Xcalibur with CCD Ruby detector diffractometer	14631 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.025
ω scans	θ_max = 30.6°, θ_min = 3.4°
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −29→30
T_min = 0.315, T_max = 0.875	k = −10→10
45255 measured reflections	l = −39→38
23424 independent reflections

Refinement top

Refinement on F²	H-atom parameters constrained
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0374P)² + 18.5724P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.057	(Δ/σ)_max = 0.001
wR(F²) = 0.151	Δρ_max = 1.06 e Å⁻³
S = 1.08	Δρ_min = −1.96 e Å⁻³
23424 reflections	Extinction correction: SHELXL-2014/7 (Sheldrick 2014, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
841 parameters	Extinction coefficient: 0.00021 (2)
22 restraints	Absolute structure: Refined as an inversion twin.
Hydrogen site location: difference Fourier map	Absolute structure parameter: 0.51 (7)

Special details top

Refinement. Refined as a 2-component inversion twin.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cd1	0.62714 (6)	0.74819 (15)	0.30521 (4)	0.0244 (3)
Cd2	0.62334 (7)	1.24877 (16)	0.44171 (5)	0.0290 (3)
Cd3	0.12707 (6)	0.24962 (14)	0.44462 (4)	0.0218 (3)
Cd4	0.12330 (6)	0.74923 (16)	0.30845 (4)	0.0239 (3)
Cd5	0.37321 (6)	0.25550 (12)	0.69431 (4)	0.0220 (3)
Cd6	0.37748 (6)	−0.24442 (13)	0.55822 (4)	0.0225 (3)
Cd7	0.87305 (6)	0.75582 (13)	0.55564 (5)	0.0242 (3)
Cd8	0.87767 (6)	0.25575 (13)	0.69192 (5)	0.0264 (3)
Cl1	0.5109 (3)	0.7538 (9)	0.3109 (2)	0.073 (2)
Cl2	0.7413 (2)	0.7520 (10)	0.3129 (2)	0.077 (2)
Cl3	0.6258 (3)	0.4916 (7)	0.37288 (16)	0.0491 (14)
Cl4	0.62716 (19)	1.0117 (6)	0.24519 (14)	0.0342 (10)
Cl5	0.6265 (3)	0.5102 (6)	0.24153 (15)	0.0534 (15)
Cl6	0.6263 (3)	0.9928 (9)	0.3752 (2)	0.076 (2)
Cl7	0.5100 (3)	1.2123 (16)	0.4313 (4)	0.064 (3)	0.67 (2)
Cl70	0.5080 (5)	1.293 (2)	0.4238 (4)	0.032 (4)*	0.33 (2)
Cl8	0.7387 (3)	1.2172 (16)	0.4379 (3)	0.050 (2)	0.67 (2)
Cl80	0.7387 (7)	1.283 (3)	0.4312 (6)	0.037 (4)*	0.33 (2)
Cl9	0.6198 (3)	1.0107 (7)	0.50446 (15)	0.072 (2)
Cl10	0.6187 (9)	1.5119 (7)	0.49962 (18)	0.045 (3)	0.88 (5)
Cl01	0.644 (3)	1.490 (9)	0.4978 (13)	0.035 (11)*	0.12 (5)
Cl11	0.2408 (2)	0.2574 (9)	0.4357 (2)	0.074 (2)
Cl12	0.0111 (2)	0.2622 (9)	0.4380 (2)	0.0685 (19)
Cl13	0.1248 (3)	0.0056 (7)	0.37732 (15)	0.0440 (12)
Cl14	0.1276 (3)	0.4899 (7)	0.50793 (15)	0.073 (2)
Cl15	0.1267 (2)	−0.0132 (5)	0.50337 (12)	0.0300 (9)
Cl16	0.1261 (3)	0.5048 (8)	0.37857 (17)	0.0573 (16)
Cl17	0.2389 (2)	0.7506 (9)	0.3123 (2)	0.074 (2)
Cl18	0.0102 (5)	0.763 (4)	0.3180 (5)	0.086 (5)	0.68 (5)
Cl81	0.0068 (9)	0.696 (3)	0.3236 (6)	0.031 (5)*	0.32 (5)
Cl19	0.1222 (2)	0.4871 (6)	0.24960 (15)	0.0417 (12)
Cl20	0.1193 (3)	0.9877 (6)	0.24464 (15)	0.0527 (14)
Cl21	0.2583 (2)	0.2951 (5)	0.68337 (19)	0.0349 (10)
Cl22	0.48905 (19)	0.2136 (5)	0.68903 (16)	0.0283 (9)
Cl23	0.3869 (2)	0.5035 (6)	0.62797 (14)	0.0281 (8)
Cl24	0.3612 (2)	0.0030 (5)	0.75451 (13)	0.0317 (9)
Cl25	0.3816 (2)	0.5075 (5)	0.75522 (12)	0.0275 (9)
Cl26	0.36433 (19)	0.0066 (6)	0.62696 (14)	0.0260 (8)
Cl27	0.2622 (2)	−0.2851 (5)	0.5635 (2)	0.0358 (11)
Cl28	0.4912 (2)	−0.2058 (6)	0.56989 (19)	0.0401 (11)
Cl29	0.3710 (2)	0.0050 (6)	0.49730 (14)	0.0387 (11)
Cl30	0.3859 (2)	−0.4930 (6)	0.49658 (14)	0.0415 (12)
Cl31	0.98913 (19)	0.7127 (5)	0.55955 (15)	0.0270 (9)
Cl32	0.75773 (19)	0.7970 (5)	0.56526 (18)	0.0343 (10)
Cl33	0.8869 (2)	1.0062 (7)	0.62360 (15)	0.0319 (9)
Cl34	0.8631 (2)	0.5074 (6)	0.49389 (14)	0.0372 (10)
Cl35	0.87882 (18)	1.0076 (5)	0.49419 (12)	0.0242 (3)
Cl36	0.8629 (2)	0.5038 (7)	0.62408 (16)	0.0317 (9)
Cl37	0.9909 (3)	0.2975 (13)	0.6748 (8)	0.030 (2)	0.76 (6)
Cl73	0.9912 (7)	0.277 (2)	0.6910 (12)	0.008 (5)*	0.24 (6)
Cl38	0.7625 (2)	0.2148 (6)	0.6850 (2)	0.0385 (11)
Cl39	0.8674 (2)	0.5058 (7)	0.75236 (15)	0.0478 (11)
Cl40	0.8894 (2)	0.0055 (6)	0.75219 (14)	0.0395 (11)
N1	0.4714 (10)	1.211 (2)	0.5472 (9)	0.140 (12)
H1A	0.4424	1.2790	0.5359	0.209*
H1B	0.4562	1.1263	0.5657	0.209*
H1C	0.4907	1.1598	0.5235	0.209*
N2	0.5166 (7)	1.318 (2)	0.5687 (5)	0.073 (5)
H2A	0.4964	1.3804	0.5899	0.110*
H2B	0.5355	1.3924	0.5495	0.110*
N3	0.0133 (6)	0.1733 (17)	0.5557 (4)	0.034 (3)
H3A	0.0275	0.1562	0.5269	0.050*
H3B	0.0011	0.0692	0.5674	0.050*
H3C	0.0416	0.2183	0.5739	0.050*
N4	−0.0370 (6)	0.2961 (18)	0.5573 (5)	0.039 (3)
H4A	−0.0669	0.2455	0.5420	0.059*
H4B	−0.0259	0.3953	0.5423	0.059*
N5	0.2654 (7)	0.175 (3)	0.3137 (6)	0.102 (5)
H5A	0.2952	0.1687	0.2934	0.153*
H5B	0.2557	0.0649	0.3231	0.153*
H5C	0.2762	0.2400	0.3384	0.153*
N6	0.2134 (8)	0.268 (3)	0.3035 (8)	0.102 (5)
H6A	0.1841	0.2774	0.3241	0.153*
H6B	0.2019	0.2006	0.2794	0.153*
N7	0.1236 (5)	0.6494 (13)	0.6363 (3)	0.0265 (19)
H7A	0.1428	0.6929	0.6611	0.040*
H7B	0.1412	0.5494	0.6265	0.040*
H7C	0.0865	0.6251	0.6443	0.040*
N8	0.1249 (7)	0.7801 (13)	0.5992 (4)	0.0265 (19)
H8A	0.0904	0.7774	0.5843	0.040*
H8B	0.1537	0.7535	0.5791	0.040*
N9	0.5126 (5)	0.6706 (14)	0.6932 (4)	0.0252 (18)
H9A	0.5253	0.6508	0.6640	0.038*
H9B	0.4993	0.5686	0.7055	0.038*
H9C	0.5423	0.7120	0.7106	0.038*
N10	0.4628 (5)	0.7910 (15)	0.6899 (4)	0.0252 (18)
H10A	0.4390	0.7634	0.6661	0.038*
H10B	0.4776	0.9002	0.6856	0.038*
N11	0.1243 (4)	0.1448 (11)	0.6418 (3)	0.0159 (14)
H11A	0.1571	0.1529	0.6588	0.024*
H11B	0.1219	0.0358	0.6292	0.024*
H11C	0.0931	0.1639	0.6602	0.024*
N12	0.1252 (5)	0.2731 (11)	0.6035 (3)	0.0159 (14)
H12A	0.0975	0.3556	0.6084	0.024*
H12B	0.1603	0.3260	0.6019	0.024*
N13	0.2897 (5)	0.2892 (16)	0.5574 (5)	0.041 (2)
H13A	0.2782	0.4021	0.5530	0.062*
H13B	0.3129	0.2554	0.5338	0.062*
H13C	0.3094	0.2810	0.5844	0.062*
N14	0.2389 (5)	0.1776 (16)	0.5587 (5)	0.041 (2)
H14A	0.2473	0.0742	0.5727	0.062*
H14B	0.2267	0.1565	0.5295	0.062*
N15	0.2306 (5)	0.8245 (15)	0.6895 (4)	0.037 (2)
H15A	0.2193	0.8425	0.7190	0.055*
H15B	0.2382	0.9296	0.6759	0.055*
N16	0.2814 (6)	0.7191 (15)	0.6896 (5)	0.037 (2)
H16A	0.2967	0.7224	0.6608	0.055*
H16B	0.2721	0.6065	0.6969	0.055*
H16C	0.3077	0.7605	0.7101	0.055*
N17	0.2147 (6)	−0.269 (2)	0.4417 (6)	0.080 (7)
H17A	0.2235	−0.3802	0.4507	0.120*
H17B	0.1977	−0.2716	0.4136	0.120*
H17C	0.1901	−0.2199	0.4624	0.120*
N18	0.2678 (7)	−0.1802 (19)	0.4433 (5)	0.076 (5)
H18A	0.2593	−0.0656	0.4488	0.114*
H18B	0.2837	−0.1910	0.4148	0.114*
N19	0.5369 (7)	0.248 (2)	0.3037 (6)	0.087 (7)
H19A	0.5519	0.2766	0.2758	0.131*
H19B	0.5323	0.1294	0.3054	0.131*
H19C	0.5614	0.2836	0.3262	0.131*
N20	0.4804 (5)	0.326 (2)	0.3092 (6)	0.067 (4)
H20A	0.4598	0.3177	0.2827	0.100*
H20B	0.4860	0.4415	0.3162	0.100*
N21	0.0182 (7)	0.829 (2)	0.6889 (8)	0.104 (6)
H21A	0.0026	0.9381	0.6919	0.156*
H21B	0.0224	0.8035	0.6585	0.156*
H21C	0.0534	0.8268	0.7028	0.156*
N22	−0.0280 (8)	0.701 (2)	0.6944 (9)	0.104 (6)
H22A	−0.0098	0.6093	0.7082	0.156*
H22B	−0.0527	0.7520	0.7147	0.156*
N23	0.7828 (9)	1.2223 (18)	0.5563 (8)	0.056 (6)	0.86 (2)
H23A	0.8135	1.2929	0.5626	0.084*	0.86 (2)
H23B	0.7865	1.1783	0.5273	0.084*	0.86 (2)
H23C	0.7817	1.1325	0.5768	0.084*	0.86 (2)
N24	0.7289 (5)	1.3290 (16)	0.5619 (4)	0.022 (3)	0.86 (2)
H24A	0.7050	1.2826	0.5836	0.033*	0.86 (2)
H24B	0.7373	1.4420	0.5694	0.033*	0.86 (2)
N59	0.750 (5)	1.285 (14)	0.579 (2)	0.050*	0.14 (2)
H59A	0.7858	1.2787	0.5927	0.075*	0.14 (2)
H59B	0.7260	1.2089	0.5933	0.075*	0.14 (2)
N60	0.755 (5)	1.225 (13)	0.531 (2)	0.050*	0.14 (2)
H60A	0.7306	1.2918	0.5141	0.075*	0.14 (2)
H60B	0.7465	1.1095	0.5271	0.075*	0.14 (2)
H60C	0.7922	1.2446	0.5213	0.075*	0.14 (2)
N25	0.6240 (6)	1.1449 (15)	0.6137 (4)	0.030 (2)
H25A	0.6222	1.2013	0.5862	0.045*
H25B	0.5922	1.0763	0.6172	0.045*
N26	0.6254 (7)	1.2818 (14)	0.6504 (4)	0.030 (2)
H26A	0.6552	1.2580	0.6698	0.045*
H26B	0.5915	1.2769	0.6662	0.045*
H26C	0.6300	1.3909	0.6383	0.045*
N27	1.0393 (6)	0.7292 (19)	0.4399 (6)	0.052 (4)
H27A	1.0648	0.7816	0.4594	0.078*
H27B	1.0531	0.7348	0.4107	0.078*
H27C	1.0346	0.6149	0.4482	0.078*
N28	0.9852 (5)	0.8206 (16)	0.4396 (5)	0.048 (3)
H28A	0.9701	0.8160	0.4107	0.072*
H28B	0.9914	0.9344	0.4476	0.072*
N29	0.7882 (6)	0.7921 (15)	0.6901 (6)	0.050 (4)
H29A	0.7775	0.9049	0.6957	0.075*
H29B	0.8027	0.7834	0.6612	0.075*
H29C	0.8157	0.7595	0.7108	0.075*
N30	0.7389 (5)	0.6742 (15)	0.6919 (4)	0.030 (3)
H30A	0.7096	0.7339	0.7057	0.045*
H30B	0.7490	0.5808	0.7097	0.045*
N31	0.7164 (7)	0.245 (3)	0.3027 (7)	0.108 (9)
H31A	0.6857	0.3053	0.3141	0.163*
H31B	0.7164	0.1342	0.3146	0.163*
H31C	0.7136	0.2388	0.2716	0.163*
N32	0.7716 (6)	0.3240 (19)	0.3119 (5)	0.064 (4)
H32A	0.7694	0.4384	0.3032	0.096*
H32B	0.7800	0.3178	0.3424	0.096*
N33	0.6263 (7)	0.7818 (14)	0.6463 (4)	0.033 (3)
H33A	0.6479	0.8751	0.6370	0.050*
H33B	0.6422	0.7346	0.6721	0.050*
H33C	0.5897	0.8180	0.6525	0.050*
N34	0.6245 (5)	0.6445 (14)	0.6099 (3)	0.023 (2)
H34A	0.6548	0.6626	0.5906	0.035*
H34B	0.5909	0.6554	0.5940	0.035*
N35	0.8728 (8)	0.855 (3)	0.3611 (8)	0.135 (7)
H35A	0.8365	0.8591	0.3493	0.202*
H35B	0.8979	0.8192	0.3389	0.202*
N36	0.8733 (8)	0.720 (3)	0.3953 (8)	0.135 (7)
H36A	0.8373	0.6743	0.3991	0.202*
H36B	0.8834	0.7812	0.4209	0.202*
H36C	0.8990	0.6310	0.3908	0.202*
N37	0.7124 (11)	0.798 (4)	0.4447 (10)	0.188 (14)
H37A	0.6892	0.7681	0.4687	0.283*
H37B	0.6938	0.7753	0.4178	0.283*
H37C	0.7209	0.9146	0.4463	0.283*
N38	0.7588 (9)	0.6784 (19)	0.4396 (6)	0.096 (6)
H38A	0.7866	0.7421	0.4541	0.144*
H38C	0.7524	0.5772	0.4554	0.144*
N39	1.0388 (6)	0.249 (2)	0.3084 (6)	0.030 (3)	0.63 (2)
H39A	1.0335	0.3677	0.3089	0.045*	0.63 (2)
H39B	1.0555	0.2178	0.2814	0.045*	0.63 (2)
H39C	1.0622	0.2176	0.3321	0.045*	0.63 (2)
N40	0.9820 (6)	0.170 (2)	0.3131 (5)	0.030 (3)	0.63 (2)
H40A	0.9641	0.1865	0.3406	0.045*	0.63 (2)
H40B	0.9852	0.0527	0.3075	0.045*	0.63 (2)
N41	1.0031 (12)	0.247 (3)	0.3284 (6)	0.023 (6)*	0.37 (2)
H41A	1.0266	0.1780	0.3457	0.034*	0.37 (2)
H41B	0.9656	0.2238	0.3355	0.034*	0.37 (2)
H41C	1.0109	0.3619	0.3343	0.034*	0.37 (2)
N42	1.0085 (14)	0.232 (4)	0.2785 (7)	0.040 (8)*	0.37 (2)
H42A	1.0054	0.1136	0.2765	0.060*	0.37 (2)
H42B	1.0445	0.2660	0.2698	0.060*	0.37 (2)
N43	0.3727 (12)	0.233 (3)	0.3528 (7)	0.036 (4)	0.586 (19)
H43A	0.3632	0.2929	0.3268	0.054*	0.586 (19)
H43B	0.3465	0.1461	0.3576	0.054*	0.586 (19)
N44	0.3721 (9)	0.353 (2)	0.3928 (6)	0.036 (4)	0.586 (19)
H44A	0.3947	0.3062	0.4152	0.054*	0.586 (19)
H44B	0.3356	0.3680	0.4037	0.054*	0.586 (19)
H44C	0.3867	0.4590	0.3841	0.054*	0.586 (19)
N45	0.3790 (14)	0.286 (3)	0.3580 (9)	0.029 (7)*	0.414 (19)
H45A	0.3635	0.3794	0.3732	0.044*	0.414 (19)
H45C	0.4136	0.3175	0.3458	0.044*	0.414 (19)
N46	0.3783 (12)	0.144 (3)	0.3930 (8)	0.035 (7)*	0.414 (19)
H46A	0.4101	0.1612	0.4107	0.053*	0.414 (19)
H46B	0.3805	0.0363	0.3794	0.053*	0.414 (19)
H46C	0.3461	0.1487	0.4109	0.053*	0.414 (19)
N47	0.8736 (11)	0.243 (2)	0.4002 (7)	0.018 (5)*	0.49 (2)
H47A	0.9022	0.2869	0.4184	0.027*	0.49 (2)
H47B	0.8764	0.1243	0.3991	0.027*	0.49 (2)
H47C	0.8387	0.2741	0.4120	0.027*	0.49 (2)
N48	0.8720 (13)	0.371 (3)	0.3624 (8)	0.052 (8)*	0.49 (2)
H48A	0.9100	0.3891	0.3560	0.078*	0.49 (2)
H48B	0.8527	0.4749	0.3606	0.078*	0.49 (2)
N49	0.8781 (11)	0.180 (3)	0.3603 (8)	0.049 (7)*	0.51 (2)
H49A	0.9107	0.1762	0.3428	0.073*	0.51 (2)
H49B	0.8465	0.1735	0.3418	0.073*	0.51 (2)
H49C	0.8780	0.0883	0.3803	0.073*	0.51 (2)
N50	0.8777 (11)	0.331 (3)	0.3930 (8)	0.045 (6)*	0.51 (2)
H50A	0.8940	0.3148	0.4211	0.068*	0.51 (2)
H50B	0.8405	0.3665	0.3965	0.068*	0.51 (2)
N51	0.3733 (11)	−0.263 (3)	0.3482 (6)	0.036 (5)*	0.65 (2)
H51A	0.3411	−0.2409	0.3314	0.054*	0.65 (2)
H51B	0.3723	−0.3759	0.3586	0.054*	0.65 (2)
H51C	0.4052	−0.2477	0.3304	0.054*	0.65 (2)
N52	0.3731 (10)	−0.147 (3)	0.3881 (7)	0.056 (6)*	0.65 (2)
H52A	0.4010	−0.1827	0.4080	0.085*	0.65 (2)
H52B	0.3813	−0.0367	0.3780	0.085*	0.65 (2)
N53	0.379 (2)	−0.205 (5)	0.3561 (15)	0.064 (13)*	0.35 (2)
H53A	0.3453	−0.1529	0.3635	0.096*	0.35 (2)
H53B	0.3811	−0.2217	0.3252	0.096*	0.35 (2)
H53C	0.4091	−0.1345	0.3650	0.096*	0.35 (2)
N54	0.3776 (13)	−0.355 (4)	0.3888 (10)	0.032 (8)*	0.35 (2)
H54A	0.4102	−0.3570	0.4061	0.048*	0.35 (2)
H54B	0.3790	−0.4423	0.3675	0.048*	0.35 (2)
N55	0.5392 (7)	−0.222 (2)	0.4361 (6)	0.031 (4)*	0.62 (2)
H55A	0.5573	−0.2541	0.4097	0.047*	0.62 (2)
H55B	0.5624	−0.2453	0.4606	0.047*	0.62 (2)
H55C	0.5315	−0.1045	0.4352	0.047*	0.62 (2)
N56	0.4859 (7)	−0.318 (2)	0.4411 (6)	0.030 (4)*	0.62 (2)
H56A	0.4637	−0.2610	0.4622	0.045*	0.62 (2)
H56B	0.4926	−0.4293	0.4507	0.045*	0.62 (2)
N57	0.5100 (17)	−0.218 (5)	0.4675 (9)	0.056 (10)*	0.38 (2)
H57A	0.5473	−0.2150	0.4772	0.084*	0.38 (2)
H57B	0.4889	−0.2870	0.4867	0.084*	0.38 (2)
H57C	0.4952	−0.1074	0.4676	0.084*	0.38 (2)
N58	0.5061 (16)	−0.284 (5)	0.4204 (9)	0.045 (9)*	0.38 (2)
H58A	0.5070	−0.1947	0.3997	0.068*	0.38 (2)
H58B	0.5370	−0.3558	0.4157	0.068*	0.38 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0251 (7)	0.0213 (5)	0.0269 (7)	0.0028 (4)	0.0016 (5)	−0.0019 (3)
Cd2	0.0354 (8)	0.0247 (6)	0.0270 (6)	0.0008 (4)	0.0011 (6)	−0.0036 (4)
Cd3	0.0314 (7)	0.0177 (5)	0.0164 (5)	−0.0022 (4)	−0.0035 (4)	0.0029 (3)
Cd4	0.0271 (7)	0.0226 (5)	0.0221 (6)	−0.0009 (4)	0.0011 (5)	0.0015 (3)
Cd5	0.0320 (8)	0.0161 (5)	0.0180 (5)	−0.0021 (4)	0.0002 (5)	−0.0033 (3)
Cd6	0.0263 (7)	0.0205 (5)	0.0209 (5)	0.0009 (4)	−0.0004 (5)	−0.0017 (4)
Cd7	0.0267 (7)	0.0185 (5)	0.0275 (6)	−0.0025 (4)	0.0014 (5)	0.0025 (4)
Cd8	0.0330 (8)	0.0223 (5)	0.0239 (6)	−0.0004 (5)	−0.0026 (6)	0.0001 (4)
Cl1	0.027 (3)	0.133 (6)	0.058 (3)	0.014 (3)	0.001 (2)	0.032 (3)
Cl2	0.028 (3)	0.142 (6)	0.060 (3)	−0.005 (3)	−0.001 (2)	0.029 (3)
Cl3	0.093 (4)	0.0264 (19)	0.0279 (18)	0.007 (2)	0.004 (2)	−0.0042 (14)
Cl4	0.034 (2)	0.032 (2)	0.037 (2)	0.0032 (18)	−0.0001 (16)	0.0086 (16)
Cl5	0.108 (4)	0.021 (2)	0.031 (2)	0.004 (2)	0.001 (2)	−0.0014 (16)
Cl6	0.151 (6)	0.033 (2)	0.043 (2)	0.003 (3)	0.000 (3)	−0.0237 (18)
Cl7	0.025 (4)	0.058 (5)	0.108 (6)	0.013 (3)	0.009 (4)	0.043 (5)
Cl8	0.029 (4)	0.051 (5)	0.070 (5)	0.000 (3)	0.001 (3)	0.026 (4)
Cl9	0.158 (6)	0.037 (3)	0.0231 (19)	−0.006 (3)	0.014 (3)	−0.0006 (17)
Cl10	0.079 (8)	0.025 (2)	0.030 (2)	0.023 (3)	0.003 (2)	−0.0033 (17)
Cl11	0.026 (3)	0.129 (6)	0.068 (3)	−0.015 (3)	0.000 (2)	0.042 (3)
Cl12	0.029 (3)	0.115 (5)	0.061 (3)	0.006 (3)	−0.007 (2)	0.020 (3)
Cl13	0.093 (4)	0.0213 (17)	0.0177 (15)	0.0010 (19)	0.0099 (18)	0.0023 (12)
Cl14	0.168 (6)	0.026 (2)	0.0239 (19)	−0.007 (3)	−0.012 (3)	−0.0002 (16)
Cl15	0.054 (3)	0.0175 (16)	0.0182 (14)	−0.0045 (16)	0.0014 (14)	0.0050 (11)
Cl16	0.111 (5)	0.029 (2)	0.0323 (19)	−0.007 (2)	−0.013 (2)	0.0235 (16)
Cl17	0.022 (3)	0.131 (6)	0.068 (3)	−0.005 (3)	0.003 (2)	−0.040 (3)
Cl18	0.023 (4)	0.128 (13)	0.106 (9)	−0.008 (6)	−0.003 (4)	0.037 (8)
Cl19	0.068 (3)	0.031 (2)	0.0258 (17)	−0.015 (2)	0.0003 (17)	−0.0085 (15)
Cl20	0.107 (4)	0.022 (2)	0.029 (2)	0.006 (2)	−0.006 (2)	0.0065 (15)
Cl21	0.021 (2)	0.0207 (18)	0.063 (3)	0.0001 (14)	−0.0056 (18)	−0.0089 (16)
Cl22	0.023 (2)	0.0206 (18)	0.042 (2)	0.0004 (13)	0.0037 (16)	0.0047 (13)
Cl23	0.0361 (19)	0.0243 (16)	0.0238 (15)	−0.0046 (15)	−0.0073 (13)	0.0047 (12)
Cl24	0.045 (2)	0.0233 (18)	0.0264 (16)	−0.0052 (16)	0.0010 (15)	0.0071 (13)
Cl25	0.043 (2)	0.0205 (16)	0.0193 (15)	−0.0044 (16)	−0.0015 (14)	−0.0075 (12)
Cl26	0.0332 (18)	0.0244 (16)	0.0202 (13)	0.0070 (14)	−0.0073 (12)	−0.0162 (12)
Cl27	0.022 (2)	0.0189 (18)	0.067 (3)	0.0025 (15)	−0.0054 (18)	0.0026 (17)
Cl28	0.024 (2)	0.032 (2)	0.064 (3)	0.0024 (18)	0.0002 (19)	0.012 (2)
Cl29	0.051 (3)	0.034 (2)	0.0311 (19)	0.013 (2)	0.0008 (17)	0.0117 (16)
Cl30	0.070 (3)	0.030 (2)	0.0250 (18)	0.014 (2)	0.0017 (18)	−0.0077 (15)
Cl31	0.023 (2)	0.0198 (17)	0.038 (2)	−0.0042 (14)	−0.0006 (15)	−0.0019 (13)
Cl32	0.025 (2)	0.0211 (17)	0.057 (2)	−0.0009 (14)	0.0050 (18)	0.0051 (15)
Cl33	0.035 (2)	0.0321 (19)	0.0288 (16)	−0.0095 (16)	0.0007 (13)	−0.0072 (13)
Cl34	0.046 (3)	0.028 (2)	0.037 (2)	−0.0087 (18)	0.0004 (17)	−0.0078 (15)
Cl35	0.0267 (7)	0.0185 (5)	0.0275 (6)	−0.0025 (4)	0.0014 (5)	0.0025 (4)
Cl36	0.031 (2)	0.0298 (19)	0.0340 (17)	0.0043 (16)	0.0102 (14)	0.0142 (14)
Cl37	0.027 (3)	0.032 (2)	0.032 (6)	0.000 (2)	−0.0019 (18)	−0.003 (3)
Cl38	0.025 (3)	0.0208 (19)	0.070 (3)	−0.0026 (15)	0.004 (2)	0.0050 (16)
Cl39	0.069 (3)	0.043 (2)	0.0315 (19)	0.015 (2)	0.0000 (18)	−0.0095 (16)
Cl40	0.067 (3)	0.029 (2)	0.0225 (17)	0.005 (2)	−0.0057 (17)	0.0004 (14)
N1	0.14 (2)	0.059 (11)	0.22 (3)	0.012 (12)	−0.13 (2)	0.007 (14)
N2	0.073 (11)	0.078 (11)	0.069 (10)	0.033 (9)	−0.015 (8)	−0.042 (9)
N3	0.040 (7)	0.042 (7)	0.019 (5)	0.008 (6)	−0.003 (5)	−0.008 (5)
N4	0.040 (9)	0.030 (7)	0.048 (8)	0.004 (6)	0.004 (6)	0.010 (6)
N5	0.081 (10)	0.142 (13)	0.084 (9)	0.044 (9)	−0.013 (8)	−0.005 (9)
N6	0.081 (10)	0.142 (13)	0.084 (9)	0.044 (9)	−0.013 (8)	−0.005 (9)
N7	0.043 (5)	0.010 (3)	0.026 (4)	−0.002 (3)	0.000 (3)	0.008 (3)
N8	0.043 (5)	0.010 (3)	0.026 (4)	−0.002 (3)	0.000 (3)	0.008 (3)
N9	0.031 (5)	0.021 (4)	0.024 (3)	0.013 (3)	−0.001 (3)	0.010 (3)
N10	0.031 (5)	0.021 (4)	0.024 (3)	0.013 (3)	−0.001 (3)	0.010 (3)
N11	0.028 (4)	0.008 (3)	0.012 (3)	−0.003 (3)	0.000 (2)	0.004 (2)
N12	0.028 (4)	0.008 (3)	0.012 (3)	−0.003 (3)	0.000 (2)	0.004 (2)
N13	0.015 (4)	0.030 (5)	0.078 (6)	0.009 (4)	0.015 (4)	0.005 (4)
N14	0.015 (4)	0.030 (5)	0.078 (6)	0.009 (4)	0.015 (4)	0.005 (4)
N15	0.035 (5)	0.025 (4)	0.051 (5)	0.014 (3)	−0.013 (4)	−0.016 (3)
N16	0.035 (5)	0.025 (4)	0.051 (5)	0.014 (3)	−0.013 (4)	−0.016 (3)
N17	0.029 (9)	0.143 (18)	0.067 (11)	−0.008 (10)	0.019 (8)	−0.030 (10)
N18	0.098 (13)	0.044 (8)	0.086 (11)	−0.026 (9)	0.025 (9)	−0.015 (8)
N19	0.060 (11)	0.137 (18)	0.065 (11)	0.063 (11)	0.003 (8)	0.027 (10)
N20	0.037 (8)	0.069 (10)	0.095 (11)	0.006 (7)	−0.005 (7)	0.006 (8)
N21	0.070 (10)	0.047 (8)	0.194 (15)	0.024 (7)	0.062 (9)	0.004 (9)
N22	0.070 (10)	0.047 (8)	0.194 (15)	0.024 (7)	0.062 (9)	0.004 (9)
N23	0.074 (14)	0.010 (6)	0.084 (14)	−0.006 (7)	0.026 (11)	0.009 (7)
N24	0.017 (6)	0.029 (6)	0.019 (5)	0.008 (5)	0.005 (4)	0.006 (4)
N25	0.051 (5)	0.021 (4)	0.018 (3)	−0.008 (4)	−0.001 (3)	0.003 (3)
N26	0.051 (5)	0.021 (4)	0.018 (3)	−0.008 (4)	−0.001 (3)	0.003 (3)
N27	0.036 (8)	0.065 (9)	0.054 (9)	−0.005 (7)	−0.020 (7)	−0.006 (7)
N28	0.046 (8)	0.026 (6)	0.073 (9)	−0.003 (6)	−0.004 (7)	−0.003 (6)
N29	0.059 (9)	0.013 (6)	0.079 (10)	−0.016 (5)	−0.034 (8)	0.016 (5)
N30	0.008 (5)	0.027 (6)	0.055 (7)	0.001 (4)	−0.009 (4)	0.006 (5)
N31	0.078 (14)	0.18 (2)	0.070 (12)	−0.047 (14)	−0.022 (10)	−0.007 (12)
N32	0.072 (11)	0.045 (8)	0.074 (9)	−0.008 (7)	−0.014 (8)	−0.007 (7)
N33	0.048 (8)	0.017 (5)	0.035 (6)	−0.003 (5)	0.005 (5)	−0.003 (4)
N34	0.020 (5)	0.033 (6)	0.017 (4)	−0.003 (4)	0.004 (4)	−0.011 (4)
N35	0.043 (7)	0.155 (15)	0.206 (18)	0.002 (9)	0.014 (9)	0.113 (12)
N36	0.043 (7)	0.155 (15)	0.206 (18)	0.002 (9)	0.014 (9)	0.113 (12)
N37	0.16 (2)	0.25 (3)	0.16 (2)	0.10 (2)	0.09 (2)	0.07 (2)
N38	0.159 (19)	0.031 (8)	0.098 (13)	0.000 (10)	−0.037 (12)	0.018 (8)
N39	0.021 (7)	0.032 (6)	0.037 (6)	−0.023 (5)	−0.001 (5)	−0.007 (5)
N40	0.021 (7)	0.032 (6)	0.037 (6)	−0.023 (5)	−0.001 (5)	−0.007 (5)
N43	0.045 (9)	0.030 (8)	0.033 (8)	0.002 (7)	−0.015 (6)	−0.018 (6)
N44	0.045 (9)	0.030 (8)	0.033 (8)	0.002 (7)	−0.015 (6)	−0.018 (6)

Geometric parameters (Å, º) top

Cd1—Cl5	2.536 (4)	N21—N22	1.425 (12)
Cd1—Cl4	2.603 (4)	N21—H21A	0.8896
Cd1—Cl2	2.594 (6)	N21—H21B	0.8900
Cd1—Cl1	2.638 (6)	N21—H21C	0.8893
Cd1—Cl6	2.702 (5)	N22—H22A	0.8895
Cd1—Cl3	2.714 (5)	N22—H22B	0.8898
Cd2—Cl01	2.45 (6)	N23—N24	1.47 (2)
Cd2—Cl9	2.519 (5)	N23—H23A	0.8895
Cd2—Cl10	2.564 (5)	N23—H23B	0.8900
Cd2—Cl7	2.597 (8)	N23—H23C	0.8898
Cd2—Cl8	2.626 (8)	N24—H24A	0.8899
Cd2—Cl80	2.643 (17)	N24—H24B	0.8897
Cd2—Cl3ⁱ	2.668 (5)	N59—N60	1.449 (14)
Cd2—Cl70	2.682 (13)	N59—H59A	0.8893
Cd2—Cl6	2.688 (6)	N59—H59B	0.8898
Cd3—Cl14	2.541 (5)	N60—H60A	0.8895
Cd3—Cl15	2.575 (4)	N60—H60B	0.8896
Cd3—Cl11	2.588 (5)	N60—H60C	0.8896
Cd3—Cl12	2.635 (6)	N25—N26	1.461 (14)
Cd3—Cl13	2.642 (5)	N25—H25A	0.8900
Cd3—Cl16	2.674 (5)	N25—H25B	0.8894
Cd4—Cl20	2.543 (4)	N26—H26A	0.8894
Cd4—Cl19	2.574 (4)	N26—H26B	0.8897
Cd4—Cl18	2.578 (11)	N26—H26C	0.8896
Cd4—Cl17	2.619 (5)	N27—N28	1.402 (11)
Cd4—Cl81	2.70 (2)	N27—H27A	0.8896
Cd4—Cl16	2.703 (5)	N27—H27B	0.8900
Cd4—Cl13ⁱ	2.738 (5)	N27—H27C	0.8897
Cd5—Cl24	2.560 (4)	N28—H28A	0.8898
Cd5—Cl25	2.563 (4)	N28—H28B	0.8897
Cd5—Cl21	2.638 (5)	N29—N30	1.422 (15)
Cd5—Cl22	2.646 (4)	N29—H29A	0.8897
Cd5—Cl23	2.661 (5)	N29—H29B	0.8900
Cd5—Cl26	2.675 (4)	N29—H29C	0.8893
Cd6—Cl29	2.547 (4)	N30—H30A	0.8896
Cd6—Cl30	2.559 (4)	N30—H30B	0.8896
Cd6—Cl28	2.612 (5)	N31—N32	1.408 (11)
Cd6—Cl27	2.633 (5)	N31—H31A	0.8895
Cd6—Cl26	2.724 (4)	N31—H31B	0.8897
Cd6—Cl23ⁱⁱ	2.741 (4)	N31—H31C	0.8900
Cd7—Cl34	2.563 (4)	N32—H32A	0.8896
Cd7—Cl35	2.569 (4)	N32—H32B	0.8897
Cd7—Cl32	2.644 (5)	N33—N34	1.457 (13)
Cd7—Cl31	2.651 (5)	N33—H33A	0.8897
Cd7—Cl33	2.706 (5)	N33—H33B	0.8896
Cd7—Cl36	2.716 (5)	N33—H33C	0.8895
Cd8—Cl39	2.547 (5)	N34—H34A	0.8899
Cd8—Cl40	2.548 (4)	N34—H34B	0.8893
Cd8—Cl73	2.576 (15)	N35—N36	1.400 (12)
Cd8—Cl37	2.630 (8)	N35—H35A	0.8892
Cd8—Cl38	2.634 (5)	N35—H35B	0.8899
Cd8—Cl36	2.694 (5)	N36—H36A	0.8894
Cd8—Cl33ⁱⁱ	2.699 (5)	N36—H36B	0.8897
Cl3—Cd2ⁱⁱ	2.668 (5)	N36—H36C	0.8895
Cl7—Cl70	0.642 (13)	N37—N38	1.387 (12)
Cl8—Cl80	0.525 (16)	N37—H37A	0.8899
Cl10—Cl01	0.59 (7)	N37—H37B	0.8896
Cl13—Cd4ⁱⁱ	2.738 (5)	N37—H37C	0.8896
Cl18—Cl81	0.53 (2)	N38—H38A	0.8894
Cl23—Cd6ⁱ	2.742 (4)	N38—H38C	0.8897
Cl33—Cd8ⁱ	2.699 (5)	N39—N40	1.424 (11)
N1—N2	1.433 (12)	N39—H39A	0.8896
N1—H1A	0.8894	N39—H39B	0.8900
N1—H1B	0.8898	N39—H39C	0.8896
N1—H1C	0.8900	N40—H40A	0.8900
N2—H2A	0.8897	N40—H40B	0.8897
N2—H2B	0.8899	N41—N42	1.430 (13)
N3—N4	1.462 (16)	N41—H41A	0.8895
N3—H3A	0.8901	N41—H41B	0.8893
N3—H3B	0.8897	N41—H41C	0.8896
N3—H3C	0.8893	N42—H42A	0.8896
N4—H4A	0.8894	N42—H42B	0.8893
N4—H4B	0.8898	N43—N44	1.449 (12)
N5—N6	1.394 (12)	N43—H43A	0.8898
N5—H5A	0.8898	N43—H43B	0.8895
N5—H5B	0.8897	N44—H44A	0.8895
N5—H5C	0.8897	N44—H44B	0.8895
N6—H6A	0.8898	N44—H44C	0.8897
N6—H6B	0.8897	N45—N46	1.457 (13)
N7—N8	1.437 (12)	N45—H45A	0.8897
N7—H7A	0.8894	N45—H45C	0.8896
N7—H7B	0.8898	N46—H46A	0.8893
N7—H7C	0.8894	N46—H46B	0.8897
N8—H8A	0.8893	N46—H46C	0.8897
N8—H8B	0.8898	N47—N48	1.438 (13)
N9—N10	1.445 (13)	N47—H47A	0.8894
N9—H9A	0.8901	N47—H47B	0.8896
N9—H9B	0.8896	N47—H47C	0.8895
N9—H9C	0.8893	N48—H48A	0.8895
N10—H10A	0.8896	N48—H48B	0.8895
N10—H10B	0.8897	N49—N50	1.460 (13)
N11—N12	1.451 (10)	N49—H49A	0.8898
N11—H11A	0.8893	N49—H49B	0.8892
N11—H11B	0.8897	N49—H49C	0.8898
N11—H11C	0.8897	N50—H50A	0.8897
N12—H12A	0.8895	N50—H50B	0.8894
N12—H12B	0.8895	N51—N52	1.429 (13)
N13—N14	1.420 (16)	N51—H51A	0.8894
N13—H13A	0.8896	N51—H51B	0.8897
N13—H13B	0.8899	N51—H51C	0.8897
N13—H13C	0.8894	N52—H52A	0.8894
N14—H14A	0.8897	N52—H52B	0.8897
N14—H14B	0.8896	N53—N54	1.454 (13)
N15—N16	1.393 (14)	N53—H53A	0.8895
N15—H15A	0.8899	N53—H53B	0.8900
N15—H15B	0.8898	N53—H53C	0.8894
N16—H16A	0.8900	N54—H54A	0.8893
N16—H16B	0.8897	N54—H54B	0.8898
N16—H16C	0.8894	N55—N56	1.410 (12)
N17—N18	1.372 (11)	N55—H55A	0.8901
N17—H17A	0.8896	N55—H55B	0.8895
N17—H17B	0.8897	N55—H55C	0.8896
N17—H17C	0.8898	N56—H56A	0.8899
N18—H18A	0.8897	N56—H56B	0.8897
N18—H18B	0.8900	N57—N58	1.431 (13)
N19—N20	1.417 (11)	N57—H57A	0.8893
N19—H19A	0.8900	N57—H57B	0.8898
N19—H19B	0.8896	N57—H57C	0.8896
N19—H19C	0.8894	N58—H58A	0.8898
N20—H20A	0.8896	N58—H58B	0.8896
N20—H20B	0.8896

Cl5—Cd1—Cl4	93.36 (16)	N11—N12—H12A	109.1
Cl5—Cd1—Cl2	94.2 (2)	N11—N12—H12B	110.1
Cl4—Cd1—Cl2	92.67 (18)	H12A—N12—H12B	109.5
Cl5—Cd1—Cl1	92.8 (2)	N14—N13—H13A	108.7
Cl4—Cd1—Cl1	91.65 (17)	N14—N13—H13B	109.4
Cl2—Cd1—Cl1	171.5 (2)	H13A—N13—H13B	109.5
Cl5—Cd1—Cl6	177.9 (2)	N14—N13—H13C	110.2
Cl4—Cd1—Cl6	88.56 (16)	H13A—N13—H13C	109.5
Cl2—Cd1—Cl6	86.5 (2)	H13B—N13—H13C	109.5
Cl1—Cd1—Cl6	86.3 (2)	N13—N14—H14A	110.1
Cl5—Cd1—Cl3	90.83 (13)	N13—N14—H14B	109.3
Cl4—Cd1—Cl3	175.76 (16)	H14A—N14—H14B	109.5
Cl2—Cd1—Cl3	87.7 (2)	N16—N15—H15A	108.6
Cl1—Cd1—Cl3	87.49 (19)	N16—N15—H15B	109.8
Cl6—Cd1—Cl3	87.2 (2)	H15A—N15—H15B	109.5
Cl01—Cd2—Cl9	93.5 (10)	N15—N16—H16A	107.7
Cl01—Cd2—Cl10	13.3 (16)	N15—N16—H16B	109.7
Cl9—Cd2—Cl10	94.69 (18)	H16A—N16—H16B	109.5
Cl01—Cd2—Cl7	109.6 (19)	N15—N16—H16C	111.0
Cl9—Cd2—Cl7	88.6 (3)	H16A—N16—H16C	109.5
Cl10—Cd2—Cl7	96.4 (5)	H16B—N16—H16C	109.5
Cl01—Cd2—Cl8	84.6 (19)	N18—N17—H17A	104.2
Cl9—Cd2—Cl8	89.9 (3)	N18—N17—H17B	114.9
Cl10—Cd2—Cl8	97.8 (5)	H17A—N17—H17B	109.5
Cl7—Cd2—Cl8	165.7 (4)	N18—N17—H17C	109.2
Cl01—Cd2—Cl80	79.5 (19)	H17A—N17—H17C	109.5
Cl9—Cd2—Cl80	100.3 (5)	H17B—N17—H17C	109.5
Cl10—Cd2—Cl80	92.3 (6)	N17—N18—H18A	106.3
Cl7—Cd2—Cl80	166.9 (4)	N17—N18—H18B	106.3
Cl8—Cd2—Cl80	11.4 (3)	H18A—N18—H18B	109.5
Cl01—Cd2—Cl3ⁱ	88.7 (10)	N20—N19—H19A	110.1
Cl9—Cd2—Cl3ⁱ	177.84 (18)	N20—N19—H19B	107.2
Cl10—Cd2—Cl3ⁱ	87.36 (16)	H19A—N19—H19B	109.5
Cl7—Cd2—Cl3ⁱ	90.5 (3)	N20—N19—H19C	111.0
Cl8—Cd2—Cl3ⁱ	90.5 (3)	H19A—N19—H19C	109.5
Cl80—Cd2—Cl3ⁱ	80.2 (5)	H19B—N19—H19C	109.5
Cl01—Cd2—Cl70	102 (2)	N19—N20—H20A	110.4
Cl9—Cd2—Cl70	101.0 (4)	N19—N20—H20B	107.2
Cl10—Cd2—Cl70	89.3 (5)	H20A—N20—H20B	109.5
Cl7—Cd2—Cl70	13.8 (3)	N22—N21—H21A	107.8
Cl8—Cd2—Cl70	166.5 (4)	N22—N21—H21B	92.3
Cl80—Cd2—Cl70	158.4 (7)	H21A—N21—H21B	109.5
Cl3ⁱ—Cd2—Cl70	78.3 (4)	N22—N21—H21C	126.4
Cl01—Cd2—Cl6	167.4 (17)	H21A—N21—H21C	109.5
Cl9—Cd2—Cl6	90.00 (16)	H21B—N21—H21C	109.5
Cl10—Cd2—Cl6	175.2 (2)	N21—N22—H22A	103.1
Cl7—Cd2—Cl6	82.5 (3)	N21—N22—H22B	104.5
Cl8—Cd2—Cl6	83.3 (3)	H22A—N22—H22B	109.5
Cl80—Cd2—Cl6	87.9 (4)	N24—N23—H23A	107.9
Cl3ⁱ—Cd2—Cl6	87.9 (2)	N24—N23—H23B	112.3
Cl70—Cd2—Cl6	88.7 (3)	H23A—N23—H23B	109.5
Cl14—Cd3—Cl15	94.33 (15)	N24—N23—H23C	108.2
Cl14—Cd3—Cl11	92.8 (2)	H23A—N23—H23C	109.5
Cl15—Cd3—Cl11	94.83 (17)	H23B—N23—H23C	109.5
Cl14—Cd3—Cl12	91.7 (2)	N23—N24—H24A	111.9
Cl15—Cd3—Cl12	94.02 (17)	N23—N24—H24B	111.1
Cl11—Cd3—Cl12	169.7 (2)	H24A—N24—H24B	109.4
Cl14—Cd3—Cl13	178.45 (19)	N60—N59—H59A	108.9
Cl15—Cd3—Cl13	86.98 (12)	N60—N59—H59B	106.3
Cl11—Cd3—Cl13	87.9 (2)	H59A—N59—H59B	109.4
Cl12—Cd3—Cl13	87.4 (2)	N59—N60—H60A	106.7
Cl14—Cd3—Cl16	89.85 (15)	N59—N60—H60B	113.4
Cl15—Cd3—Cl16	175.77 (17)	H60A—N60—H60B	109.5
Cl11—Cd3—Cl16	85.6 (2)	N59—N60—H60C	108.3
Cl12—Cd3—Cl16	85.2 (2)	H60A—N60—H60C	109.4
Cl13—Cd3—Cl16	88.8 (2)	H60B—N60—H60C	109.5
Cl20—Cd4—Cl19	93.75 (16)	N26—N25—H25A	107.6
Cl20—Cd4—Cl18	90.8 (6)	N26—N25—H25B	109.8
Cl19—Cd4—Cl18	95.1 (5)	H25A—N25—H25B	109.5
Cl20—Cd4—Cl17	93.6 (2)	N25—N26—H26A	108.8
Cl19—Cd4—Cl17	92.27 (18)	N25—N26—H26B	108.3
Cl18—Cd4—Cl17	171.2 (3)	H26A—N26—H26B	109.4
Cl20—Cd4—Cl81	100.5 (4)	N25—N26—H26C	111.3
Cl19—Cd4—Cl81	89.0 (3)	H26A—N26—H26C	109.5
Cl18—Cd4—Cl81	11.2 (6)	H26B—N26—H26C	109.5
Cl17—Cd4—Cl81	165.7 (4)	N28—N27—H27A	110.9
Cl20—Cd4—Cl16	177.9 (2)	N28—N27—H27B	106.1
Cl19—Cd4—Cl16	88.23 (15)	H27A—N27—H27B	109.5
Cl18—Cd4—Cl16	88.3 (6)	N28—N27—H27C	111.3
Cl17—Cd4—Cl16	87.1 (2)	H27A—N27—H27C	109.5
Cl81—Cd4—Cl16	78.8 (4)	H27B—N27—H27C	109.5
Cl20—Cd4—Cl13ⁱ	91.38 (13)	N27—N28—H28A	108.9
Cl19—Cd4—Cl13ⁱ	174.88 (16)	N27—N28—H28B	108.9
Cl18—Cd4—Cl13ⁱ	84.8 (5)	H28A—N28—H28B	109.5
Cl17—Cd4—Cl13ⁱ	87.42 (19)	N30—N29—H29A	111.3
Cl81—Cd4—Cl13ⁱ	90.0 (3)	N30—N29—H29B	106.2
Cl16—Cd4—Cl13ⁱ	86.6 (2)	H29A—N29—H29B	109.5
Cl24—Cd5—Cl25	95.39 (14)	N30—N29—H29C	110.9
Cl24—Cd5—Cl21	93.20 (15)	H29A—N29—H29C	109.5
Cl25—Cd5—Cl21	94.05 (14)	H29B—N29—H29C	109.5
Cl24—Cd5—Cl22	93.28 (14)	N29—N30—H30A	107.1
Cl25—Cd5—Cl22	92.96 (15)	N29—N30—H30B	107.6
Cl21—Cd5—Cl22	169.96 (17)	H30A—N30—H30B	109.5
Cl24—Cd5—Cl23	176.68 (16)	N32—N31—H31A	114.3
Cl25—Cd5—Cl23	87.84 (12)	N32—N31—H31B	108.5
Cl21—Cd5—Cl23	87.35 (15)	H31A—N31—H31B	109.5
Cl22—Cd5—Cl23	85.75 (14)	N32—N31—H31C	105.5
Cl24—Cd5—Cl26	87.81 (12)	H31A—N31—H31C	109.5
Cl25—Cd5—Cl26	176.78 (15)	H31B—N31—H31C	109.5
Cl21—Cd5—Cl26	85.37 (14)	N31—N32—H32A	107.6
Cl22—Cd5—Cl26	87.23 (14)	N31—N32—H32B	110.5
Cl23—Cd5—Cl26	88.97 (19)	H32A—N32—H32B	109.5
Cl29—Cd6—Cl30	93.78 (16)	N34—N33—H33A	110.6
Cl29—Cd6—Cl28	93.59 (16)	N34—N33—H33B	108.7
Cl30—Cd6—Cl28	95.36 (17)	H33A—N33—H33B	109.5
Cl29—Cd6—Cl27	93.80 (16)	N34—N33—H33C	109.1
Cl30—Cd6—Cl27	91.71 (17)	H33A—N33—H33C	109.5
Cl28—Cd6—Cl27	169.40 (19)	H33B—N33—H33C	109.4
Cl29—Cd6—Cl26	88.93 (13)	N33—N34—H34A	108.1
Cl30—Cd6—Cl26	176.52 (18)	N33—N34—H34B	108.8
Cl28—Cd6—Cl26	86.63 (16)	H34A—N34—H34B	109.4
Cl27—Cd6—Cl26	85.92 (15)	N36—N35—H35A	107.4
Cl29—Cd6—Cl23ⁱⁱ	176.24 (16)	N36—N35—H35B	106.0
Cl30—Cd6—Cl23ⁱⁱ	89.69 (12)	H35A—N35—H35B	109.5
Cl28—Cd6—Cl23ⁱⁱ	84.66 (15)	N35—N36—H36A	110.4
Cl27—Cd6—Cl23ⁱⁱ	87.50 (14)	N35—N36—H36B	101.6
Cl26—Cd6—Cl23ⁱⁱ	87.65 (18)	H36A—N36—H36B	109.4
Cl34—Cd7—Cl35	93.75 (15)	N35—N36—H36C	116.0
Cl34—Cd7—Cl32	93.94 (16)	H36A—N36—H36C	109.5
Cl35—Cd7—Cl32	92.08 (14)	H36B—N36—H36C	109.5
Cl34—Cd7—Cl31	91.60 (15)	N38—N37—H37A	111.4
Cl35—Cd7—Cl31	93.81 (14)	N38—N37—H37B	98.3
Cl32—Cd7—Cl31	171.64 (17)	H37A—N37—H37B	109.5
Cl34—Cd7—Cl33	177.00 (18)	N38—N37—H37C	118.0
Cl35—Cd7—Cl33	88.68 (12)	H37A—N37—H37C	109.5
Cl32—Cd7—Cl33	87.72 (15)	H37B—N37—H37C	109.5
Cl31—Cd7—Cl33	86.48 (15)	N37—N38—H38A	98.2
Cl34—Cd7—Cl36	89.13 (13)	N37—N38—H38C	111.7
Cl35—Cd7—Cl36	176.38 (16)	H38A—N38—H38C	109.5
Cl32—Cd7—Cl36	85.54 (15)	N40—N39—H39A	106.8
Cl31—Cd7—Cl36	88.29 (14)	N40—N39—H39B	110.7
Cl33—Cd7—Cl36	88.5 (2)	H39A—N39—H39B	109.5
Cl39—Cd8—Cl40	95.18 (16)	N40—N39—H39C	110.8
Cl39—Cd8—Cl73	93.0 (5)	H39A—N39—H39C	109.5
Cl40—Cd8—Cl73	87.1 (7)	H39B—N39—H39C	109.5
Cl39—Cd8—Cl37	97.4 (3)	N39—N40—H40A	115.8
Cl40—Cd8—Cl37	96.3 (5)	N39—N40—H40B	108.6
Cl73—Cd8—Cl37	10.6 (4)	H40A—N40—H40B	109.5
Cl39—Cd8—Cl38	92.57 (17)	N42—N41—H41A	117.1
Cl40—Cd8—Cl38	93.94 (17)	N42—N41—H41B	106.9
Cl73—Cd8—Cl38	174.2 (6)	H41A—N41—H41B	109.4
Cl37—Cd8—Cl38	165.0 (5)	N42—N41—H41C	104.2
Cl39—Cd8—Cl36	88.31 (14)	H41A—N41—H41C	109.5
Cl40—Cd8—Cl36	176.23 (17)	H41B—N41—H41C	109.5
Cl73—Cd8—Cl36	94.2 (7)	N41—N42—H42A	97.8
Cl37—Cd8—Cl36	84.6 (5)	N41—N42—H42B	109.6
Cl38—Cd8—Cl36	84.46 (16)	H42A—N42—H42B	109.5
Cl39—Cd8—Cl33ⁱⁱ	176.37 (17)	N44—N43—H43A	110.1
Cl40—Cd8—Cl33ⁱⁱ	88.43 (13)	N44—N43—H43B	108.8
Cl73—Cd8—Cl33ⁱⁱ	87.6 (5)	H43A—N43—H43B	109.5
Cl37—Cd8—Cl33ⁱⁱ	82.6 (3)	N43—N44—H44A	108.4
Cl38—Cd8—Cl33ⁱⁱ	86.75 (16)	N43—N44—H44B	111.1
Cl36—Cd8—Cl33ⁱⁱ	88.1 (2)	H44A—N44—H44B	109.4
Cd2ⁱⁱ—Cl3—Cd1	177.9 (2)	N43—N44—H44C	109.0
Cd2—Cl6—Cd1	177.1 (3)	H44A—N44—H44C	109.5
Cl70—Cl7—Cd2	90.6 (14)	H44B—N44—H44C	109.5
Cl7—Cl70—Cd2	75.5 (14)	N46—N45—H45A	103.5
Cl80—Cl8—Cd2	86 (2)	N46—N45—H45C	118.0
Cl8—Cl80—Cd2	82 (2)	H45A—N45—H45C	109.5
Cl01—Cl10—Cd2	72 (5)	N45—N46—H46A	105.7
Cl10—Cl01—Cd2	95 (4)	N45—N46—H46B	111.0
Cd3—Cl13—Cd4ⁱⁱ	179.2 (2)	H46A—N46—H46B	109.5
Cd3—Cl16—Cd4	176.9 (3)	N45—N46—H46C	111.7
Cl81—Cl18—Cd4	98 (3)	H46A—N46—H46C	109.4
Cl18—Cl81—Cd4	71 (3)	H46B—N46—H46C	109.5
Cd5—Cl23—Cd6ⁱ	168.8 (2)	N48—N47—H47A	102.2
Cd5—Cl26—Cd6	169.4 (2)	N48—N47—H47B	129.5
Cd8ⁱ—Cl33—Cd7	168.9 (2)	H47A—N47—H47B	109.5
Cd8—Cl36—Cd7	168.0 (2)	N48—N47—H47C	95.0
N2—N1—H1A	111.4	H47A—N47—H47C	109.4
N2—N1—H1B	114.7	H47B—N47—H47C	109.5
H1A—N1—H1B	109.5	N47—N48—H48A	103.1
N2—N1—H1C	102.0	N47—N48—H48B	129.2
H1A—N1—H1C	109.4	H48A—N48—H48B	109.5
H1B—N1—H1C	109.5	N50—N49—H49A	112.8
N1—N2—H2A	102.3	N50—N49—H49B	114.6
N1—N2—H2B	115.4	H49A—N49—H49B	109.4
H2A—N2—H2B	109.5	N50—N49—H49C	100.7
N4—N3—H3A	113.6	H49A—N49—H49C	109.5
N4—N3—H3B	107.0	H49B—N49—H49C	109.5
H3A—N3—H3B	109.5	N49—N50—H50A	117.7
N4—N3—H3C	107.8	N49—N50—H50B	107.8
H3A—N3—H3C	109.5	H50A—N50—H50B	109.4
H3B—N3—H3C	109.5	N52—N51—H51A	108.1
N3—N4—H4A	108.3	N52—N51—H51B	108.1
N3—N4—H4B	106.6	H51A—N51—H51B	109.5
H4A—N4—H4B	109.5	N52—N51—H51C	112.2
N6—N5—H5A	122.1	H51A—N51—H51C	109.4
N6—N5—H5B	108.1	H51B—N51—H51C	109.5
H5A—N5—H5B	109.5	N51—N52—H52A	108.6
N6—N5—H5C	97.2	N51—N52—H52B	107.6
H5A—N5—H5C	109.5	H52A—N52—H52B	109.5
H5B—N5—H5C	109.5	N54—N53—H53A	99.1
N5—N6—H6A	122.3	N54—N53—H53B	121.6
N5—N6—H6B	97.5	H53A—N53—H53B	109.5
H6A—N6—H6B	109.5	N54—N53—H53C	106.9
N8—N7—H7A	109.0	H53A—N53—H53C	109.4
N8—N7—H7B	109.2	H53B—N53—H53C	109.5
H7A—N7—H7B	109.5	N53—N54—H54A	110.2
N8—N7—H7C	110.2	N53—N54—H54B	97.4
H7A—N7—H7C	109.4	H54A—N54—H54B	109.5
H7B—N7—H7C	109.5	N56—N55—H55A	109.9
N7—N8—H8A	108.5	N56—N55—H55B	109.0
N7—N8—H8B	109.6	H55A—N55—H55B	109.5
H8A—N8—H8B	109.4	N56—N55—H55C	109.5
N10—N9—H9A	107.2	H55A—N55—H55C	109.5
N10—N9—H9B	106.9	H55B—N55—H55C	109.5
H9A—N9—H9B	109.5	N55—N56—H56A	108.1
N10—N9—H9C	114.2	N55—N56—H56B	111.1
H9A—N9—H9C	109.5	H56A—N56—H56B	109.4
H9B—N9—H9C	109.5	N58—N57—H57A	110.8
N9—N10—H10A	112.2	N58—N57—H57B	110.2
N9—N10—H10B	106.4	H57A—N57—H57B	109.5
H10A—N10—H10B	109.4	N58—N57—H57C	107.4
N12—N11—H11A	110.7	H57A—N57—H57C	109.5
N12—N11—H11B	107.4	H57B—N57—H57C	109.5
H11A—N11—H11B	109.5	N57—N58—H58A	111.1
N12—N11—H11C	110.3	N57—N58—H58B	107.6
H11A—N11—H11C	109.4	H58A—N58—H58B	109.4
H11B—N11—H11C	109.5

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···Cl30ⁱⁱⁱ	0.89	2.40	3.270 (18)	165
N1—H1B···Cl26ⁱ	0.89	2.86	3.65 (3)	150
N1—H1B···Cl28ⁱ	0.89	2.60	3.205 (19)	126
N2—H2B···Cl10	0.89	2.52	3.36 (2)	158
N3—H3A···Cl12	0.89	2.67	3.414 (13)	141
N3—H3A···Cl15	0.89	2.66	3.278 (13)	127
N3—H3B···Cl31^iv	0.89	2.68	3.479 (14)	150
N3—H3C···N12	0.89	2.11	2.969 (16)	162
N4—H4A···Cl35^iv	0.89	2.55	3.388 (15)	157
N4—H4B···Cl31^v	0.89	2.44	3.162 (15)	139
N5—H5A···Cl25^vi	0.89	2.60	3.399 (17)	151
N5—H5B···Cl17ⁱⁱ	0.89	2.39	3.22 (2)	155
N5—H5C···N43	0.89	2.22	2.71 (3)	114
N5—H5C···N45	0.89	2.42	2.98 (3)	122
N6—H6A···Cl13	0.89	2.86	3.50 (2)	130
N6—H6A···Cl16	0.89	2.65	3.41 (2)	144
N6—H6B···Cl20ⁱⁱ	0.89	2.64	3.42 (2)	147
N7—H7A···Cl20^vii	0.89	2.78	3.250 (10)	114
N7—H7A···N15	0.89	2.36	3.140 (15)	147
N7—H7B···N12	0.89	2.19	2.957 (14)	144
N8—H8A···Cl31^v	0.89	2.45	3.314 (15)	165
N8—H8B···Cl27ⁱ	0.89	2.51	3.306 (16)	149
N9—H9B···Cl22	0.89	2.70	3.450 (12)	143
N9—H9C···Cl4^vii	0.89	2.73	3.280 (11)	121
N10—H10A···Cl23	0.89	2.51	3.263 (13)	142
N10—H10A···Cl26ⁱ	0.89	2.72	3.280 (11)	122
N10—H10B···Cl22ⁱ	0.89	2.35	3.206 (12)	161
N11—H11A···Cl21	0.89	2.62	3.443 (10)	155
N11—H11B···N8ⁱⁱ	0.89	2.09	2.977 (14)	175
N11—H11C···Cl37^v	0.89	2.55	3.362 (12)	151
N11—H11C···Cl73^v	0.89	2.61	3.47 (2)	162
N12—H12A···N7	0.89	2.40	2.957 (14)	121
N12—H12B···N14	0.89	2.43	2.961 (16)	119
N13—H13A···Cl27ⁱ	0.89	2.38	3.239 (13)	163
N13—H13B···Cl29	0.89	2.51	3.288 (14)	147
N13—H13B···Cl30ⁱ	0.89	2.72	3.223 (14)	117
N13—H13C···Cl23	0.89	2.71	3.381 (14)	133
N13—H13C···Cl26	0.89	2.68	3.348 (13)	132
N14—H14A···Cl27	0.89	2.71	3.491 (13)	147
N14—H14B···Cl15	0.89	2.70	3.308 (13)	127
N15—H15A···Cl17^vii	0.89	2.78	3.547 (14)	145
N15—H15A···Cl19^vii	0.89	2.68	3.306 (13)	128
N15—H15B···Cl21ⁱ	0.89	2.77	3.568 (12)	150
N16—H16B···Cl21	0.89	2.37	3.208 (13)	156
N16—H16C···Cl24ⁱ	0.89	2.52	3.339 (12)	154
N17—H17A···Cl11ⁱⁱ	0.89	2.76	3.58 (2)	154
N17—H17B···Cl16ⁱⁱ	0.89	2.53	3.179 (16)	130
N17—H17C···Cl15	0.89	2.41	3.269 (17)	163
N18—H18A···Cl11	0.89	2.47	3.326 (17)	161
N18—H18B···N52	0.89	2.19	2.87 (3)	133
N19—H19A···Cl5	0.89	2.61	3.327 (19)	138
N19—H19C···Cl3	0.89	2.51	3.35 (2)	159
N20—H20A···Cl22^vi	0.89	2.76	3.440 (16)	135
N20—H20A···Cl24^vi	0.89	2.72	3.366 (13)	130
N20—H20B···Cl1	0.89	2.40	3.260 (17)	163
N21—H21A···Cl37^viii	0.89	2.74	3.567 (19)	156
N21—H21A···Cl73^viii	0.89	2.54	3.39 (2)	161
N21—H21C···Cl19^vii	0.89	2.47	3.22 (2)	142
N22—H22A···Cl37^v	0.89	2.51	3.091 (18)	123
N22—H22A···Cl73^v	0.89	2.52	3.19 (2)	133
N22—H22B···Cl39^v	0.89	2.79	3.235 (18)	112
N22—H22B···Cl40^viii	0.89	2.53	3.369 (18)	156
N23—H23A···Cl34ⁱ	0.89	2.77	3.313 (17)	121
N23—H23A···Cl36ⁱ	0.89	2.60	3.38 (2)	146
N23—H23B···Cl8	0.89	2.78	3.51 (3)	141
N23—H23B···Cl35	0.89	2.62	3.227 (19)	126
N23—H23C···Cl32	0.89	2.58	3.231 (14)	131
N24—H24A···N25	0.89	2.27	3.114 (17)	158
N24—H24B···Cl32ⁱ	0.89	2.69	3.551 (13)	163
N59—H59A···Cl36ⁱ	0.89	2.58	3.28 (10)	136
N59—H59B···N25	0.89	2.43	3.20 (11)	146
N60—H60A···Cl80	0.89	2.37	2.90 (8)	118
N60—H60A···Cl01	0.89	2.51	3.35 (14)	158
N60—H60B···Cl32	0.89	2.58	3.34 (10)	143
N60—H60C···Cl34ⁱ	0.89	2.65	3.39 (10)	141
N60—H60C···Cl35	0.89	2.75	3.40 (10)	131
N25—H25A···Cl9	0.89	2.73	3.268 (11)	120
N26—H26A···Cl38ⁱ	0.89	2.49	3.294 (15)	151
N26—H26B···Cl22ⁱ	0.89	2.46	3.317 (15)	163
N26—H26C···N34ⁱ	0.89	2.06	2.940 (16)	170
N27—H27A···Cl15^ix	0.89	2.42	3.296 (14)	167
N27—H27B···Cl16^x	0.89	2.55	3.116 (16)	122
N27—H27B···Cl81^x	0.89	2.71	3.40 (2)	136
N27—H27C···Cl12^x	0.89	2.70	3.539 (16)	158
N28—H28A···Cl81^x	0.89	2.76	3.46 (2)	136
N28—H28A···N36	0.89	2.35	2.93 (2)	123
N28—H28B···Cl12^ix	0.89	2.50	3.343 (14)	159
N29—H29A···Cl38ⁱ	0.89	2.35	3.208 (13)	161
N29—H29B···Cl33	0.89	2.75	3.337 (15)	125
N29—H29B···Cl36	0.89	2.70	3.319 (17)	127
N29—H29C···Cl39	0.89	2.52	3.302 (12)	147
N29—H29C···Cl40ⁱ	0.89	2.75	3.301 (13)	122
N31—H31A···Cl3	0.89	2.56	3.40 (2)	158
N31—H31C···Cl4ⁱⁱ	0.89	2.70	3.127 (15)	111
N32—H32A···Cl2	0.89	2.44	3.263 (16)	154
N32—H32B···Cl80ⁱⁱ	0.89	2.71	3.49 (2)	147
N32—H32B···N48	0.89	2.20	2.71 (3)	117
N33—H33A···N25	0.89	2.19	2.862 (16)	132
N33—H33B···Cl4^vii	0.89	2.80	3.564 (13)	146
N33—H33B···N30	0.89	2.31	2.970 (17)	132
N33—H33C···N9	0.89	2.37	3.017 (19)	130
N34—H34A···Cl32	0.89	2.64	3.466 (12)	155
N34—H34B···Cl28ⁱ	0.89	2.58	3.414 (12)	157
N35—H35A···Cl2	0.89	2.52	3.37 (2)	159
N35—H35B···Cl18^x	0.89	2.65	3.41 (2)	145
N35—H35B···Cl81^x	0.89	2.67	3.43 (3)	144
N36—H36A···N38	0.89	2.12	2.90 (3)	146
N36—H36B···Cl35	0.89	2.69	3.54 (3)	162
N36—H36B···N28	0.89	2.38	2.93 (2)	120
N36—H36C···N48	0.89	2.19	2.76 (4)	122
N36—H36C···N50	0.89	2.29	2.90 (3)	126
N37—H37A···Cl9	0.89	2.60	3.13 (2)	119
N37—H37A···Cl10ⁱⁱ	0.89	2.64	3.39 (3)	143
N37—H37A···Cl01ⁱⁱ	0.89	2.46	3.16 (5)	136
N37—H37B···Cl6	0.89	2.54	3.13 (3)	125
N37—H37C···Cl8	0.89	2.30	3.19 (3)	171
N37—H37C···Cl80	0.89	2.81	3.68 (4)	168
N38—H38C···Cl8ⁱⁱ	0.89	2.75	3.467 (19)	139
N38—H38C···Cl80ⁱⁱ	0.89	2.32	2.99 (2)	132
N39—H39A···Cl81^x	0.89	2.55	3.43 (2)	170
N39—H39B···Cl20^xi	0.89	2.48	3.230 (18)	143
N39—H39C···Cl13^x	0.89	2.48	3.307 (18)	155
N40—H40B···Cl18^xi	0.89	2.25	3.10 (4)	160
N40—H40B···Cl81^xi	0.89	2.74	3.59 (3)	159
N41—H41A···Cl13^x	0.89	2.72	3.57 (3)	161
N41—H41C···Cl81^x	0.89	2.51	3.35 (3)	158
N42—H42B···Cl19^x	0.89	2.48	3.30 (3)	155
N43—H43A···Cl24^vi	0.89	2.56	3.43 (2)	166
N43—H43B···N5	0.89	2.23	2.71 (3)	113
N44—H44A···Cl7ⁱⁱ	0.89	2.74	3.47 (2)	140
N44—H44A···Cl70ⁱⁱ	0.89	2.58	3.23 (2)	131
N44—H44A···Cl30ⁱ	0.89	2.77	3.183 (15)	110
N44—H44B···Cl11	0.89	2.47	3.29 (2)	153
N45—H45C···N20	0.89	1.84	2.70 (3)	163
N46—H46A···Cl7ⁱⁱ	0.89	2.37	3.22 (3)	160
N46—H46A···Cl70ⁱⁱ	0.89	2.45	3.26 (3)	151
N46—H46C···Cl11	0.89	2.62	3.45 (3)	156
N47—H47A···Cl12^x	0.89	2.53	3.30 (2)	144
N47—H47B···N35ⁱⁱ	0.89	2.28	3.10 (3)	153
N47—H47C···Cl8ⁱⁱ	0.89	2.42	3.24 (3)	155
N47—H47C···Cl80ⁱⁱ	0.89	2.33	3.19 (3)	164
N48—H48B···N36	0.89	2.13	2.76 (4)	128
N49—H49B···N32	0.89	2.20	2.98 (3)	145
N49—H49C···N35ⁱⁱ	0.89	1.83	2.43 (3)	123
N50—H50A···Cl12^x	0.89	2.72	3.32 (2)	126
N50—H50A···Cl34	0.89	2.62	3.18 (2)	122
N50—H50B···Cl80ⁱⁱ	0.89	2.58	3.35 (3)	145
N51—H51A···Cl17ⁱⁱ	0.89	2.38	3.21 (2)	156
N51—H51C···Cl1ⁱⁱ	0.89	2.46	3.29 (2)	157
N53—H53B···Cl25^vi	0.89	2.55	3.23 (3)	133
N54—H54A···Cl30	0.89	2.82	3.24 (3)	111
N55—H55A···Cl3ⁱⁱ	0.89	2.66	3.415 (19)	143
N55—H55A···Cl6ⁱⁱ	0.89	2.61	3.074 (16)	114
N55—H55B···Cl9ⁱⁱ	0.89	2.62	3.179 (17)	121
N55—H55B···Cl10^xii	0.89	2.48	3.23 (2)	143
N55—H55C···Cl7ⁱⁱ	0.89	2.41	3.30 (2)	179
N56—H56B···Cl7^xii	0.89	2.76	3.56 (2)	151
N56—H56B···Cl70^xii	0.89	2.23	2.99 (2)	142
N57—H57A···Cl9ⁱⁱ	0.89	2.48	3.19 (4)	138
N57—H57A···Cl10^xii	0.89	2.68	3.31 (4)	129
N57—H57B···Cl28	0.89	2.44	2.95 (3)	116
N57—H57B···Cl30	0.89	2.81	3.58 (4)	145
N57—H57C···Cl7ⁱⁱ	0.89	2.62	3.37 (4)	143
N58—H58A···Cl1ⁱⁱ	0.89	2.56	3.13 (3)	123
N58—H58B···Cl3ⁱⁱ	0.89	2.61	3.46 (3)	160
N58—H58B···Cl70^xii	0.89	2.71	3.15 (4)	112

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

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