#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4342269
loop_
_publ_author_name
'Béziau, Antoine'
'Baudron, Stéphane A'
'Rogez, Guillaume'
'Hosseini, Mir Wais'
_publ_section_title
;
 Assembly, disassembly, and reassembly: conversion of homometallic
 coordination networks into mixed metal-organic frameworks.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2032
_journal_page_last               2039
_journal_paper_doi               10.1021/ic502950k
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C104 H72 Cd Cl2 N16 Ni2, 2(C H2 Cl2)'
_chemical_formula_sum            'C106 H76 Cd Cl6 N16 Ni2'
_chemical_formula_weight         2016.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.2015(9)
_cell_length_b                   9.3890(3)
_cell_length_c                   38.2629(12)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.27
_cell_volume                     11071.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            100324
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.9512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         15060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1050P)²+1.1054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                9818
_reflns_number_total             15060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502950k_si_001.cif
_cod_data_source_block           MM'MOF13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342263--4342270.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4342269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.20408(13) -0.0334(4) 0.85980(11) 0.0463(9) Uani 1 1 d .
H1 H 0.2204 -0.0140 0.8837 0.056 Uiso 1 1 calc R
C2 C 0.19458(13) 0.0683(4) 0.83140(12) 0.0539(10) Uani 1 1 d .
H2 H 0.2035 0.1629 0.8328 0.065 Uiso 1 1 calc R
C3 C 0.16969(15) -0.0016(4) 0.80146(11) 0.0544(11) Uani 1 1 d .
H3 H 0.1580 0.0372 0.7783 0.065 Uiso 1 1 calc R
C4 C 0.16469(12) -0.1435(4) 0.81183(9) 0.0394(8) Uani 1 1 d .
C5 C 0.14200(13) -0.2513(4) 0.78964(9) 0.0453(9) Uani 1 1 d .
C6 C 0.13679(15) -0.3927(4) 0.79939(10) 0.0540(11) Uani 1 1 d .
C7 C 0.1130(2) -0.5016(5) 0.77592(14) 0.0804(17) Uani 1 1 d .
H7 H 0.0978 -0.4923 0.7513 0.096 Uiso 1 1 calc R
C8 C 0.1170(2) -0.6211(5) 0.79646(14) 0.097(2) Uani 1 1 d .
H8 H 0.1051 -0.7099 0.7886 0.116 Uiso 1 1 calc R
C9 C 0.14253(18) -0.5855(4) 0.83176(13) 0.0826(18) Uani 1 1 d .
H9 H 0.1500 -0.6490 0.8512 0.099 Uiso 1 1 calc R
C10 C 0.12054(14) -0.2141(4) 0.75010(9) 0.0468(9) Uani 1 1 d .
C11 C 0.0805(2) -0.1575(8) 0.73876(12) 0.103(2) Uani 1 1 d .
H11 H 0.0656 -0.1367 0.7556 0.124 Uiso 1 1 calc R
C12 C 0.06137(18) -0.1299(8) 0.70159(12) 0.105(3) Uani 1 1 d .
H12 H 0.0338 -0.0895 0.6940 0.125 Uiso 1 1 calc R
C13 C 0.08240(13) -0.1612(4) 0.67617(9) 0.0473(10) Uani 1 1 d .
C14 C 0.12303(15) -0.2130(6) 0.68840(11) 0.0684(14) Uani 1 1 d .
H14 H 0.1385 -0.2308 0.6718 0.082 Uiso 1 1 calc R
C15 C 0.14239(15) -0.2404(6) 0.72495(12) 0.0717(15) Uani 1 1 d .
H15 H 0.1704 -0.2769 0.7325 0.086 Uiso 1 1 calc R
C16 C 0.06103(12) -0.1330(4) 0.63681(9) 0.0424(9) Uani 1 1 d .
C17 C 0.03167(15) -0.0234(5) 0.62492(10) 0.0552(11) Uani 1 1 d .
H17 H 0.0244 0.0355 0.6418 0.066 Uiso 1 1 calc R
C18 C 0.01321(14) -0.0015(4) 0.58807(10) 0.0504(10) Uani 1 1 d .
H18 H -0.0063 0.0734 0.5807 0.061 Uiso 1 1 calc R
C19 C 0.04998(14) -0.1869(4) 0.57374(9) 0.0471(10) Uani 1 1 d .
H19 H 0.0564 -0.2448 0.5563 0.057 Uiso 1 1 calc R
C20 C 0.07051(14) -0.2159(4) 0.61023(10) 0.0498(10) Uani 1 1 d .
H20 H 0.0904 -0.2902 0.6167 0.060 Uiso 1 1 calc R
C21 C 0.27156(15) -0.3204(5) 0.84687(11) 0.0553(11) Uani 1 1 d .
H21 H 0.2600 -0.2369 0.8349 0.066 Uiso 1 1 calc R
C22 C 0.31146(16) -0.3781(5) 0.84654(13) 0.0627(12) Uani 1 1 d .
H22 H 0.3305 -0.3412 0.8346 0.075 Uiso 1 1 calc R
C23 C 0.31705(16) -0.4984(5) 0.86695(13) 0.0623(13) Uani 1 1 d .
H23 H 0.3408 -0.5595 0.8718 0.075 Uiso 1 1 calc R
C24 C 0.27959(13) -0.5137(4) 0.87960(10) 0.0463(10) Uani 1 1 d .
C25 C 0.27096(12) -0.6222(4) 0.90088(10) 0.0448(10) Uani 1 1 d .
C26 C 0.23559(13) -0.6339(4) 0.91467(10) 0.0463(10) Uani 1 1 d .
C27 C 0.22575(16) -0.7489(4) 0.93527(11) 0.0604(13) Uani 1 1 d .
H27 H 0.2427 -0.8297 0.9429 0.073 Uiso 1 1 calc R
C28 C 0.18767(17) -0.7202(4) 0.94177(12) 0.0619(13) Uani 1 1 d .
H28 H 0.1730 -0.7771 0.9542 0.074 Uiso 1 1 calc R
C29 C 0.17469(14) -0.5848(4) 0.92577(11) 0.0530(11) Uani 1 1 d .
H29 H 0.1495 -0.5380 0.9265 0.064 Uiso 1 1 calc R
C30 C 0.30366(13) -0.7402(4) 0.91177(11) 0.0541(11) Uani 1 1 d .
C31 C 0.30789(12) -0.8435(4) 0.88715(10) 0.0451(9) Uani 1 1 d .
H31 H 0.2912 -0.8374 0.8629 0.054 Uiso 1 1 calc R
C32 C 0.33666(12) -0.9559(4) 0.89829(10) 0.0427(9) Uani 1 1 d .
H32 H 0.3383 -1.0263 0.8816 0.051 Uiso 1 1 calc R
C33 C 0.36322(12) -0.9643(3) 0.93435(10) 0.0426(9) Uani 1 1 d .
C34 C 0.35904(15) -0.8593(4) 0.95845(12) 0.0717(16) Uani 1 1 d .
H34 H 0.3761 -0.8627 0.9827 0.086 Uiso 1 1 calc R
C35 C 0.33015(16) -0.7506(4) 0.94699(13) 0.0818(19) Uani 1 1 d .
H35 H 0.3283 -0.6807 0.9637 0.098 Uiso 1 1 calc R
C36 C 0.39297(11) -1.0857(4) 0.94841(10) 0.0427(9) Uani 1 1 d .
C37 C 0.38466(11) -1.2223(4) 0.93420(10) 0.0424(9) Uani 1 1 d .
H37 H 0.3604 -1.2398 0.9145 0.051 Uiso 1 1 calc R
C38 C 0.41245(11) -1.3318(3) 0.94945(10) 0.0398(8) Uani 1 1 d .
H38 H 0.4060 -1.4227 0.9398 0.048 Uiso 1 1 calc R
C39 C 0.45690(12) -1.1823(4) 0.99064(10) 0.0476(10) Uani 1 1 d .
H39 H 0.4822 -1.1673 1.0095 0.057 Uiso 1 1 calc R
C40 C 0.43015(12) -1.0668(4) 0.97773(11) 0.0516(11) Uani 1 1 d .
H40 H 0.4369 -0.9777 0.9885 0.062 Uiso 1 1 calc R
C41 C 0.27212(14) -0.2117(5) 0.93944(10) 0.0541(10) Uani 1 1 d .
H41 H 0.2897 -0.2516 0.9266 0.065 Uiso 1 1 calc R
C42 C 0.29224(19) -0.1326(5) 0.97069(12) 0.0685(14) Uani 1 1 d .
H42 H 0.3222 -0.1211 0.9786 0.082 Uiso 1 1 calc R
C43 C 0.26690(17) -0.0744(5) 0.98871(13) 0.0638(13) Uani 1 1 d .
H43 H 0.2796 -0.0190 1.0092 0.077 Uiso 1 1 calc R
C44 C 0.22244(19) -0.0932(4) 0.97813(12) 0.0628(13) Uani 1 1 d .
C45 C 0.20382(15) -0.1787(4) 0.94477(10) 0.0486(10) Uani 1 1 d .
C46 C 0.15968(15) -0.1999(4) 0.93173(11) 0.0517(10) Uani 1 1 d .
C47 C 0.13150(17) -0.1425(5) 0.95161(14) 0.0701(14) Uani 1 1 d .
C48 C 0.15072(18) -0.0640(5) 0.98347(12) 0.0624(12) Uani 1 1 d .
H48 H 0.1328 -0.0277 0.9965 0.075 Uiso 1 1 calc R
C49 C 0.1927(2) -0.0387(5) 0.99600(13) 0.0722(15) Uani 1 1 d .
H49 H 0.2032 0.0160 1.0170 0.087 Uiso 1 1 calc R
C50 C 0.0888(2) -0.1694(6) 0.93730(17) 0.0873(17) Uani 1 1 d .
H50 H 0.0697 -0.1332 0.9492 0.105 Uiso 1 1 calc R
C51 C 0.07192(16) -0.2477(6) 0.90601(16) 0.0753(15) Uani 1 1 d .
H51 H 0.0423 -0.2659 0.8971 0.090 Uiso 1 1 calc R
C52 C 0.10231(17) -0.3009(6) 0.88736(15) 0.0764(15) Uani 1 1 d .
H52 H 0.0918 -0.3517 0.8657 0.092 Uiso 1 1 calc R
N1 N 0.18693(9) -0.1607(3) 0.84844(7) 0.0356(6) Uani 1 1 d .
N2 N 0.15480(12) -0.4489(3) 0.83391(9) 0.0551(9) Uani 1 1 d .
N3 N 0.02195(9) -0.0827(3) 0.56228(7) 0.0387(7) Uani 1 1 d .
N4 N 0.25210(10) -0.3988(3) 0.86637(8) 0.0445(8) Uani 1 1 d .
N5 N 0.20268(10) -0.5330(3) 0.90960(8) 0.0433(8) Uani 1 1 d .
N6 N 0.44822(9) -1.3143(3) 0.97738(8) 0.0383(7) Uani 1 1 d .
N7 N 0.22928(10) -0.2341(3) 0.92668(7) 0.0392(7) Uani 1 1 d .
N8 N 0.14378(10) -0.2791(4) 0.90023(10) 0.0507(9) Uani 1 1 d .
Cl1 Cl -0.05735(3) 0.16194(10) 0.51373(2) 0.0466(2) Uani 1 1 d .
Ni1 Ni 0.195363(14) -0.34852(4) 0.878293(11) 0.03406(13) Uani 1 1 d .
Cd1 Cd 0.0000 0.0000 0.5000 0.03457(12) Uani 1 2 d S
C53 C 0.0929(3) 0.0714(10) 0.8554(3) 0.148(4) Uani 1 1 d .
H53A H 0.1069 -0.0126 0.8684 0.178 Uiso 1 1 calc R
H53B H 0.1145 0.1225 0.8471 0.178 Uiso 1 1 calc R
Cl2 Cl 0.05330(16) 0.0193(6) 0.81906(15) 0.277(3) Uani 1 1 d .
Cl3 Cl 0.07716(12) 0.1739(5) 0.88415(12) 0.2311(17) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 112.2(3) . .
N1 C1 H1 123.9 . .
C2 C1 H1 123.9 . .
C3 C2 C1 105.4(3) . .
C3 C2 H2 127.3 . .
C1 C2 H2 127.3 . .
C2 C3 C4 107.8(3) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
C5 C4 N1 124.1(3) . .
C5 C4 C3 126.8(3) . .
N1 C4 C3 109.0(3) . .
C4 C5 C6 127.7(3) . .
C4 C5 C10 116.8(3) . .
C6 C5 C10 115.5(3) . .
N2 C6 C5 124.4(3) . .
N2 C6 C7 109.1(4) . .
C5 C6 C7 126.5(4) . .
C8 C7 C6 106.6(4) . .
C8 C7 H7 126.7 . .
C6 C7 H7 126.7 . .
C7 C8 C9 107.0(4) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
N2 C9 C8 111.6(4) . .
N2 C9 H9 124.2 . .
C8 C9 H9 124.2 . .
C11 C10 C15 119.0(4) . .
C11 C10 C5 122.2(4) . .
C15 C10 C5 118.9(4) . .
C10 C11 C12 120.0(5) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 121.2(4) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C14 C13 C12 117.5(4) . .
C14 C13 C16 122.3(4) . .
C12 C13 C16 120.2(4) . .
C13 C14 C15 121.8(4) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C10 C15 C14 120.4(4) . .
C10 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C17 C16 C20 116.9(3) . .
C17 C16 C13 122.5(4) . .
C20 C16 C13 120.6(3) . .
C18 C17 C16 119.9(4) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
N3 C18 C17 123.3(4) . .
N3 C18 H18 118.4 . .
C17 C18 H18 118.4 . .
N3 C19 C20 124.2(4) . .
N3 C19 H19 117.9 . .
C20 C19 H19 117.9 . .
C16 C20 C19 119.1(4) . .
C16 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
N4 C21 C22 112.0(4) . .
N4 C21 H21 124.0 . .
C22 C21 H21 124.0 . .
C23 C22 C21 106.7(4) . .
C23 C22 H22 126.7 . .
C21 C22 H22 126.7 . .
C22 C23 C24 107.1(4) . .
C22 C23 H23 126.4 . .
C24 C23 H23 126.4 . .
C25 C24 N4 124.7(4) . .
C25 C24 C23 127.3(3) . .
N4 C24 C23 108.0(4) . .
C24 C25 C26 127.4(3) . .
C24 C25 C30 117.6(4) . .
C26 C25 C30 114.9(4) . .
C25 C26 N5 124.5(3) . .
C25 C26 C27 127.4(4) . .
N5 C26 C27 108.1(4) . .
C28 C27 C26 108.1(4) . .
C28 C27 H27 125.9 . .
C26 C27 H27 125.9 . .
C27 C28 C29 105.6(4) . .
C27 C28 H28 127.2 . .
C29 C28 H28 127.2 . .
N5 C29 C28 112.0(4) . .
N5 C29 H29 124.0 . .
C28 C29 H29 124.0 . .
C35 C30 C31 117.5(3) . .
C35 C30 C25 120.7(3) . .
C31 C30 C25 121.8(3) . .
C30 C31 C32 120.8(3) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C31 C32 C33 120.6(3) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C34 C33 C32 117.9(3) . .
C34 C33 C36 118.9(3) . .
C32 C33 C36 123.1(3) . .
C35 C34 C33 120.5(4) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C34 C35 C30 122.7(4) . .
C34 C35 H35 118.7 . .
C30 C35 H35 118.7 . .
C37 C36 C40 117.1(3) . .
C37 C36 C33 122.4(3) . .
C40 C36 C33 120.4(3) . .
C38 C37 C36 119.7(3) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
N6 C38 C37 123.5(3) . .
N6 C38 H38 118.2 . .
C37 C38 H38 118.2 . .
N6 C39 C40 123.4(3) . .
N6 C39 H39 118.3 . .
C40 C39 H39 118.3 . .
C39 C40 C36 119.2(3) . .
C39 C40 H40 120.4 . .
C36 C40 H40 120.4 . .
N7 C41 C42 124.6(5) . .
N7 C41 H41 117.7 . .
C42 C41 H41 117.7 . .
C43 C42 C41 117.4(5) . .
C43 C42 H42 121.3 . .
C41 C42 H42 121.3 . .
C42 C43 C44 122.4(5) . .
C42 C43 H43 118.8 . .
C44 C43 H43 118.8 . .
C43 C44 C49 126.7(5) . .
C43 C44 C45 116.6(4) . .
C49 C44 C45 116.7(5) . .
N7 C45 C46 119.0(4) . .
N7 C45 C44 120.5(4) . .
C46 C45 C44 120.6(4) . .
C45 C46 N8 118.4(4) . .
C45 C46 C47 119.6(4) . .
N8 C46 C47 121.9(4) . .
C50 C47 C48 126.2(6) . .
C50 C47 C46 116.0(5) . .
C48 C47 C46 117.8(5) . .
C49 C48 C47 123.8(5) . .
C49 C48 H48 118.1 . .
C47 C48 H48 118.1 . .
C48 C49 C44 121.5(5) . .
C48 C49 H49 119.3 . .
C44 C49 H49 119.3 . .
C47 C50 C51 123.5(6) . .
C47 C50 H50 118.3 . .
C51 C50 H50 118.3 . .
C50 C51 C52 117.3(5) . .
C50 C51 H51 121.4 . .
C52 C51 H51 121.4 . .
N8 C52 C51 121.6(5) . .
N8 C52 H52 119.2 . .
C51 C52 H52 119.2 . .
C1 N1 C4 105.6(3) . .
C1 N1 Ni1 127.3(2) . .
C4 N1 Ni1 127.0(2) . .
C9 N2 C6 105.8(3) . .
C9 N2 Ni1 126.8(3) . .
C6 N2 Ni1 127.3(3) . .
C19 N3 C18 116.6(3) . .
C19 N3 Cd1 123.0(2) . .
C18 N3 Cd1 118.8(2) . .
C21 N4 C24 106.2(3) . .
C21 N4 Ni1 126.2(3) . .
C24 N4 Ni1 127.3(3) . .
C29 N5 C26 106.2(3) . .
C29 N5 Ni1 126.6(3) . .
C26 N5 Ni1 127.0(3) . .
C38 N6 C39 117.0(3) . .
C38 N6 Cd1 123.3(2) . 4_536
C39 N6 Cd1 119.4(2) . 4_536
C45 N7 C41 118.4(3) . .
C45 N7 Ni1 114.3(3) . .
C41 N7 Ni1 127.3(3) . .
C52 N8 C46 119.7(4) . .
C52 N8 Ni1 128.7(4) . .
C46 N8 Ni1 111.6(3) . .
N2 Ni1 N4 95.98(14) . .
N2 Ni1 N1 89.11(11) . .
N4 Ni1 N1 93.19(12) . .
N2 Ni1 N5 91.89(12) . .
N4 Ni1 N5 88.70(13) . .
N1 Ni1 N5 177.77(13) . .
N2 Ni1 N7 171.51(14) . .
N4 Ni1 N7 92.50(12) . .
N1 Ni1 N7 90.12(11) . .
N5 Ni1 N7 88.60(11) . .
N2 Ni1 N8 94.78(15) . .
N4 Ni1 N8 169.19(13) . .
N1 Ni1 N8 88.00(12) . .
N5 Ni1 N8 89.93(13) . .
N7 Ni1 N8 76.74(13) . .
N6 Cd1 N6 180.0(2) 4_566 8_435
N6 Cd1 N3 95.56(9) 4_566 5_556
N6 Cd1 N3 84.44(9) 8_435 5_556
N6 Cd1 N3 84.44(9) 4_566 .
N6 Cd1 N3 95.56(9) 8_435 .
N3 Cd1 N3 180.00(6) 5_556 .
N6 Cd1 Cl1 92.20(8) 4_566 5_556
N6 Cd1 Cl1 87.80(8) 8_435 5_556
N3 Cd1 Cl1 90.61(8) 5_556 5_556
N3 Cd1 Cl1 89.39(8) . 5_556
N6 Cd1 Cl1 87.80(8) 4_566 .
N6 Cd1 Cl1 92.20(8) 8_435 .
N3 Cd1 Cl1 89.39(8) 5_556 .
N3 Cd1 Cl1 90.61(8) . .
Cl1 Cd1 Cl1 180.00(4) 5_556 .
Cl3 C53 Cl2 114.7(5) . .
Cl3 C53 H53A 108.6 . .
Cl2 C53 H53A 108.6 . .
Cl3 C53 H53B 108.6 . .
Cl2 C53 H53B 108.6 . .
H53A C53 H53B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.335(4) .
C1 C2 1.412(5) .
C1 H1 0.9300 .
C2 C3 1.361(6) .
C2 H2 0.9300 .
C3 C4 1.413(5) .
C3 H3 0.9300 .
C4 C5 1.386(5) .
C4 N1 1.385(4) .
C5 C6 1.402(5) .
C5 C10 1.511(5) .
C6 N2 1.384(5) .
C6 C7 1.428(6) .
C7 C8 1.354(7) .
C7 H7 0.9300 .
C8 C9 1.403(6) .
C8 H8 0.9300 .
C9 N2 1.338(5) .
C9 H9 0.9300 .
C10 C11 1.343(6) .
C10 C15 1.369(6) .
C11 C12 1.401(6) .
C11 H11 0.9300 .
C12 C13 1.369(6) .
C12 H12 0.9300 .
C13 C14 1.346(6) .
C13 C16 1.487(5) .
C14 C15 1.380(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.382(5) .
C16 C20 1.384(6) .
C17 C18 1.377(5) .
C17 H17 0.9300 .
C18 N3 1.340(5) .
C18 H18 0.9300 .
C19 N3 1.317(5) .
C19 C20 1.387(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 N4 1.327(5) .
C21 C22 1.398(6) .
C21 H21 0.9300 .
C22 C23 1.355(6) .
C22 H22 0.9300 .
C23 C24 1.432(7) .
C23 H23 0.9300 .
C24 C25 1.382(6) .
C24 N4 1.394(4) .
C25 C26 1.391(6) .
C25 C30 1.502(5) .
C26 N5 1.393(5) .
C26 C27 1.426(6) .
C27 C28 1.347(7) .
C27 H27 0.9300 .
C28 C29 1.420(5) .
C28 H28 0.9300 .
C29 N5 1.325(5) .
C29 H29 0.9300 .
C30 C35 1.373(5) .
C30 C31 1.386(5) .
C31 C32 1.387(5) .
C31 H31 0.9300 .
C32 C33 1.399(5) .
C32 H32 0.9300 .
C33 C34 1.383(5) .
C33 C36 1.486(4) .
C34 C35 1.365(5) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.389(5) .
C36 C40 1.394(5) .
C37 C38 1.376(4) .
C37 H37 0.9300 .
C38 N6 1.335(4) .
C38 H38 0.9300 .
C39 N6 1.338(4) .
C39 C40 1.384(5) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 N7 1.340(5) .
C41 C42 1.397(6) .
C41 H41 0.9300 .
C42 C43 1.329(7) .
C42 H42 0.9300 .
C43 C44 1.382(7) .
C43 H43 0.9300 .
C44 C49 1.423(7) .
C44 C45 1.479(6) .
C45 N7 1.323(5) .
C45 C46 1.377(6) .
C46 N8 1.382(6) .
C46 C47 1.447(7) .
C47 C50 1.350(8) .
C47 C48 1.405(7) .
C48 C49 1.319(7) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C51 1.375(8) .
C50 H50 0.9300 .
C51 C52 1.457(8) .
C51 H51 0.9300 .
C52 N8 1.299(6) .
C52 H52 0.9300 .
N1 Ni1 2.076(3) .
N2 Ni1 2.047(3) .
N3 Cd1 2.409(3) .
N4 Ni1 2.062(3) .
N5 Ni1 2.080(3) .
N6 Cd1 2.394(2) 4_536
N7 Ni1 2.145(3) .
N8 Ni1 2.167(3) .
Cl1 Cd1 2.5616(10) .
Cd1 N6 2.394(2) 4_566
Cd1 N6 2.394(2) 8_435
Cd1 N3 2.409(3) 5_556
Cd1 Cl1 2.5616(10) 5_556
C53 Cl3 1.649(10) .
C53 Cl2 1.665(12) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.103 0.540 0.250 1462 418 ' '
2 0.103 0.439 0.750 1462 417 ' '
