#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342270.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_4342270
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_sum            'C95 H93 Cd Cl2 N25 Ni2 O5'
_chemical_formula_weight         1965.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.9011(8)
_cell_length_b                   34.6395(8)
_cell_length_c                   13.4553(3)
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.35
_cell_volume                     11139.9(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            133684
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.9399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         16239
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0383
_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)+(0.0536P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                13633
_reflns_number_total             16239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502950k_si_001.cif
_cod_data_source_block           MM'MOF14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      'Imm2 '
_cod_database_code               4342270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z'
'-x, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.30508(11) 0.43955(8) 0.57735(19) 0.0313(5) Uani 1 1 d . . .
H1 H 0.3282 0.4543 0.5369 0.038 Uiso 1 1 calc R . .
C2 C 0.31341(11) 0.43417(8) 0.68109(18) 0.0337(6) Uani 1 1 d . . .
H2 H 0.3421 0.4445 0.7197 0.040 Uiso 1 1 calc R . .
C3 C 0.27112(11) 0.41096(7) 0.71251(19) 0.0284(5) Uani 1 1 d . . .
H3 H 0.2654 0.4023 0.7771 0.034 Uiso 1 1 calc R . .
C4 C 0.23725(10) 0.40237(7) 0.62866(16) 0.0216(5) Uani 1 1 d . . .
C5 C 0.18937(10) 0.37874(6) 0.62600(16) 0.0220(5) Uani 1 1 d . . .
C6 C 0.15852(10) 0.36849(6) 0.54353(17) 0.0226(5) Uani 1 1 d . . .
C7 C 0.10821(11) 0.34586(7) 0.54009(19) 0.0323(6) Uani 1 1 d . . .
H7 H 0.0900 0.3350 0.5943 0.039 Uiso 1 1 calc R . .
C8 C 0.09187(12) 0.34319(8) 0.44249(19) 0.0373(6) Uani 1 1 d . . .
H8 H 0.0610 0.3300 0.4175 0.045 Uiso 1 1 calc R . .
C9 C 0.13185(12) 0.36466(7) 0.38799(19) 0.0329(6) Uani 1 1 d . . .
H9 H 0.1306 0.3680 0.3194 0.039 Uiso 1 1 calc R . .
C10 C 0.16924(10) 0.36375(7) 0.72374(16) 0.0217(4) Uani 1 1 d . . .
C11 C 0.15393(10) 0.38926(7) 0.79938(17) 0.0250(5) Uani 1 1 d . . .
H11 H 0.1569 0.4157 0.7886 0.030 Uiso 1 1 calc R . .
C12 C 0.13437(10) 0.37606(7) 0.89021(17) 0.0253(5) Uani 1 1 d . . .
H12 H 0.1240 0.3934 0.9398 0.030 Uiso 1 1 calc R . .
C13 C 0.13055(10) 0.33646(6) 0.90581(18) 0.0247(5) Uani 1 1 d . . .
C14 C 0.14551(11) 0.31032(7) 0.83199(18) 0.0278(5) Uani 1 1 d . . .
H14 H 0.1429 0.2839 0.8433 0.033 Uiso 1 1 calc R . .
C15 C 0.16438(11) 0.32430(7) 0.74098(17) 0.0268(5) Uani 1 1 d . . .
H15 H 0.1739 0.3070 0.6909 0.032 Uiso 1 1 calc R . .
C16 C 0.11564(12) 0.33867(8) 1.09222(18) 0.0348(6) Uani 1 1 d . . .
H16 H 0.1341 0.3614 1.1084 0.042 Uiso 1 1 calc R . .
C17 C 0.08867(11) 0.31470(7) 1.1543(2) 0.0358(5) Uani 1 1 d . . .
H17 H 0.0859 0.3183 1.2226 0.043 Uiso 1 1 calc R . .
C18 C 0.07961(11) 0.28934(7) 1.01031(17) 0.0285(5) Uani 1 1 d . . .
H18 H 0.0698 0.2727 0.9589 0.034 Uiso 1 1 calc R . .
C19 C 0.32254(14) 0.35745(8) 0.42087(19) 0.0412(7) Uani 1 1 d . . .
H19 H 0.3232 0.3610 0.4894 0.049 Uiso 1 1 calc R . .
C20 C 0.35611(16) 0.32997(9) 0.3713(2) 0.0531(9) Uani 1 1 d . . .
H20 H 0.3815 0.3128 0.3996 0.064 Uiso 1 1 calc R . .
C21 C 0.34319(14) 0.33408(9) 0.2725(2) 0.0429(7) Uani 1 1 d . . .
H21 H 0.3583 0.3201 0.2200 0.052 Uiso 1 1 calc R . .
C22 C 0.30216(12) 0.36381(7) 0.26575(17) 0.0289(6) Uani 1 1 d . . .
C23 C 0.22218(10) 0.12172(7) 1.67880(16) 0.0248(5) Uani 1 1 d . . .
C24 C 0.23364(10) 0.40516(7) 0.17296(17) 0.0242(5) Uani 1 1 d . . .
C25 C 0.21206(11) 0.42208(7) 0.08439(18) 0.0270(5) Uani 1 1 d . . .
H25 H 0.2252 0.4182 0.0201 0.032 Uiso 1 1 calc R . .
C26 C 0.16817(13) 0.44526(8) 0.11195(19) 0.0323(6) Uani 1 1 d . . .
H26 H 0.1456 0.4600 0.0705 0.039 Uiso 1 1 calc R . .
C27 C 0.16445(12) 0.44208(7) 0.21565(18) 0.0293(6) Uani 1 1 d . . .
H27 H 0.1377 0.4548 0.2537 0.035 Uiso 1 1 calc R . .
C28 C 0.19955(11) 0.13565(7) 1.58249(17) 0.0277(5) Uani 1 1 d . . .
C29 C 0.14439(12) 0.12826(9) 1.5566(2) 0.0402(7) Uani 1 1 d . . .
H29 H 0.1211 0.1155 1.6013 0.048 Uiso 1 1 calc R . .
C30 C 0.12341(12) 0.13969(9) 1.4643(2) 0.0394(7) Uani 1 1 d . . .
H30 H 0.0870 0.1336 1.4459 0.047 Uiso 1 1 calc R . .
C31 C 0.15752(10) 0.16000(7) 1.40145(18) 0.0276(5) Uani 1 1 d . . .
C32 C 0.21213(11) 0.16787(7) 1.42530(17) 0.0294(5) Uani 1 1 d . . .
H32 H 0.2350 0.1812 1.3810 0.035 Uiso 1 1 calc R . .
C33 C 0.23273(11) 0.15575(7) 1.51599(18) 0.0292(5) Uani 1 1 d . . .
H33 H 0.2696 0.1612 1.5327 0.035 Uiso 1 1 calc R . .
C34 C 0.16186(12) 0.17813(9) 1.21897(18) 0.0384(7) Uani 1 1 d . . .
H34 H 0.1986 0.1716 1.2039 0.046 Uiso 1 1 calc R . .
C35 C 0.12366(11) 0.19393(8) 1.1578(2) 0.0390(6) Uani 1 1 d . . .
H35 H 0.1301 0.2002 1.0916 0.047 Uiso 1 1 calc R . .
C36 C 0.08252(11) 0.18768(7) 1.29799(18) 0.0284(5) Uani 1 1 d . . .
H36 H 0.0562 0.1888 1.3488 0.034 Uiso 1 1 calc R . .
C37 C 0.09664(15) 0.5000 0.4869(3) 0.0291(8) Uani 1 2 d S . .
H37 H 0.0601 0.5000 0.5105 0.035 Uiso 1 2 calc SR . .
C38 C 0.12484(10) 0.46583(7) 0.46879(18) 0.0265(5) Uani 1 1 d . . .
H38 H 0.1067 0.4424 0.4795 0.032 Uiso 1 1 calc R . .
C39 C 0.20108(14) 0.5000 0.4199(2) 0.0201(6) Uani 1 2 d S . .
C40 C 0.25833(14) 0.5000 0.3780(2) 0.0213(6) Uani 1 2 d S . .
C41 C 0.33217(11) 0.46630(8) 0.3165(2) 0.0351(6) Uani 1 1 d . . .
H41 H 0.3493 0.4429 0.3010 0.042 Uiso 1 1 calc R . .
C42 C 0.35958(17) 0.5000 0.2942(3) 0.0412(10) Uani 1 2 d S . .
H42 H 0.3949 0.5000 0.2654 0.049 Uiso 1 2 calc SR . .
N1 N 0.25978(9) 0.42073(5) 0.54551(14) 0.0239(4) Uani 1 1 d . . .
N2 N 0.17143(9) 0.37951(5) 0.44620(13) 0.0230(4) Uani 1 1 d . . .
N3 N 0.11003(9) 0.32214(6) 0.99850(14) 0.0264(4) Uani 1 1 d . . .
N4 N 0.06584(9) 0.28421(6) 1.10382(14) 0.0283(5) Uani 1 1 d . . .
N5 N 0.29029(9) 0.37756(6) 0.36118(15) 0.0285(4) Uani 1 1 d . . .
N6 N 0.20314(9) 0.41894(6) 0.25368(14) 0.0265(5) Uani 1 1 d . . .
N7 N 0.13479(9) 0.17370(6) 1.30900(15) 0.0294(5) Uani 1 1 d . . .
N8 N 0.07340(9) 0.19955(6) 1.20702(14) 0.0282(5) Uani 1 1 d . . .
N9 N 0.28163(9) 0.46578(6) 0.35992(15) 0.0265(4) Uani 1 1 d . . .
N10 N 0.17763(8) 0.46591(5) 0.43608(13) 0.0226(4) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.20937(2) 0.97769(6) 0.02912(18) Uani 1 2 d S . .
Cl2 Cl 0.0000 0.26967(2) 1.33432(6) 0.02873(18) Uani 1 2 d S . .
Ni1 Ni 0.230963(13) 0.417056(7) 0.40097(2) 0.02163(7) Uani 1 1 d . . .
Cd1 Cd 0.0000 0.238327(6) 1.157241(15) 0.01900(5) Uani 1 2 d S . .
C43A C 0.0000 0.4257(8) 0.644(2) 0.094(9) Uani 0.442(17) 2 d SP A 1
H43A H 0.0000 0.4107 0.5869 0.113 Uiso 0.442(17) 2 calc SPR A 1
C44A C 0.0000 0.4294(4) 0.8350(19) 0.085(7) Uani 0.442(17) 2 d SP A 1
H44A H 0.0224 0.4154 0.8819 0.127 Uiso 0.221(8) 1 calc PR A 1
H44B H -0.0376 0.4314 0.8594 0.127 Uiso 0.221(8) 1 calc PR A 1
H44C H 0.0152 0.4549 0.8262 0.127 Uiso 0.221(8) 1 calc PR A 1
N11A N 0.0000 0.4086(4) 0.7369(17) 0.051(4) Uani 0.442(17) 2 d SP A 1
O1A O 0.0000 0.4601(5) 0.639(2) 0.169(14) Uani 0.442(17) 2 d SP A 1
C43B C 0.0000 0.4074(4) 0.5858(11) 0.060(3) Uani 0.558(17) 2 d SP A 2
H43B H 0.0000 0.3850 0.5478 0.072 Uiso 0.558(17) 2 calc SPR A 2
C44B C 0.0000 0.4333(6) 0.7438(17) 0.087(6) Uani 0.558(17) 2 d SP A 2
H44D H 0.0170 0.4552 0.7119 0.131 Uiso 0.279(8) 1 calc PR A 2
H44E H 0.0208 0.4269 0.8025 0.131 Uiso 0.279(8) 1 calc PR A 2
H44F H -0.0378 0.4396 0.7618 0.131 Uiso 0.279(8) 1 calc PR A 2
N11B N 0.0000 0.4032(4) 0.6814(12) 0.052(3) Uani 0.558(17) 2 d SP A 2
O1B O 0.0000 0.4392(3) 0.5391(9) 0.079(4) Uani 0.558(17) 2 d SP A 2
C45 C 0.0000 0.36615(15) 0.7365(5) 0.0620(14) Uani 1 2 d S . .
C46 C 0.1209(2) 0.5000 0.8351(4) 0.0618(14) Uani 1 2 d S . .
H46 H 0.0931 0.5000 0.7868 0.074 Uiso 1 2 calc SR . .
C47 C 0.2183(2) 0.5000 0.8708(4) 0.0599(14) Uani 1 2 d S . .
H47A H 0.2463 0.5180 0.8489 0.090 Uiso 0.50 1 calc PR . .
H47B H 0.2342 0.4746 0.8742 0.090 Uiso 0.50 1 calc PR . .
H47C H 0.2051 0.5074 0.9355 0.090 Uiso 0.50 1 calc PR . .
C48 C 0.1855(3) 0.5000 0.7000(3) 0.0611(15) Uani 1 2 d S . .
H48A H 0.1520 0.4945 0.6633 0.092 Uiso 0.50 1 calc PR . .
H48B H 0.2131 0.4806 0.6860 0.092 Uiso 0.50 1 calc PR . .
H48C H 0.1997 0.5249 0.6810 0.092 Uiso 0.50 1 calc PR . .
N12 N 0.17336(18) 0.5000 0.8035(3) 0.0456(9) Uani 1 2 d S . .
O2 O 0.10548(18) 0.5000 0.9219(3) 0.0938(14) Uani 1 2 d S . .
C49 C 0.1483(2) 0.25232(13) 0.5067(5) 0.0821(15) Uani 1 1 d . . .
H49 H 0.1159 0.2498 0.4691 0.098 Uiso 1 1 calc R . .
C50 C 0.1973(3) 0.27367(14) 0.3536(4) 0.113(2) Uani 1 1 d . . .
H50A H 0.1644 0.2646 0.3200 0.170 Uiso 1 1 calc R . .
H50B H 0.2298 0.2623 0.3239 0.170 Uiso 1 1 calc R . .
H50C H 0.1995 0.3013 0.3481 0.170 Uiso 1 1 calc R . .
C51 C 0.2466(2) 0.26745(14) 0.5160(4) 0.0926(15) Uani 1 1 d . . .
H51A H 0.2420 0.2568 0.5814 0.139 Uiso 1 1 calc R . .
H51B H 0.2554 0.2944 0.5212 0.139 Uiso 1 1 calc R . .
H51C H 0.2764 0.2543 0.4824 0.139 Uiso 1 1 calc R . .
N13 N 0.1945(2) 0.26271(9) 0.4598(3) 0.0778(11) Uani 1 1 d . . .
O3 O 0.14509(18) 0.24588(9) 0.5935(3) 0.1011(12) Uani 1 1 d . . .
C52 C 0.0000 0.2091(2) 0.5488(5) 0.096(2) Uani 1 2 d S . .
H52 H 0.0000 0.2313 0.5099 0.115 Uiso 1 2 calc SR . .
C53 C 0.0000 0.2540(4) 0.6878(7) 0.186(6) Uani 1 2 d S . .
H53A H -0.0276 0.2555 0.7396 0.279 Uiso 0.50 1 calc PR . .
H53B H -0.0087 0.2725 0.6369 0.279 Uiso 0.50 1 calc PR . .
H53C H 0.0363 0.2596 0.7149 0.279 Uiso 0.50 1 calc PR . .
C54 C 0.0000 0.1777(4) 0.7098(5) 0.156(5) Uani 1 2 d S . .
H54A H -0.0251 0.1590 0.6818 0.235 Uiso 0.50 1 calc PR . .
H54B H -0.0121 0.1842 0.7758 0.235 Uiso 0.50 1 calc PR . .
H54C H 0.0371 0.1672 0.7124 0.235 Uiso 0.50 1 calc PR . .
N14 N 0.0000 0.21445(18) 0.6445(4) 0.0831(15) Uani 1 2 d S . .
O4 O 0.0000 0.17823(13) 0.5034(3) 0.0688(10) Uani 1 2 d S . .
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'
O O 0.0106 0.0060 '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 111.4(2) . .
N1 C1 H1 124.3 . .
C2 C1 H1 124.3 . .
C3 C2 C1 106.2(2) . .
C3 C2 H2 126.9 . .
C1 C2 H2 126.9 . .
C2 C3 C4 107.5(2) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
N1 C4 C5 124.0(2) . .
N1 C4 C3 108.8(2) . .
C5 C4 C3 127.3(2) . .
C6 C5 C4 127.2(2) . .
C6 C5 C10 116.5(2) . .
C4 C5 C10 116.21(19) . .
C5 C6 N2 124.4(2) . .
C5 C6 C7 127.9(2) . .
N2 C6 C7 107.7(2) . .
C8 C7 C6 107.8(2) . .
C8 C7 H7 126.1 . .
C6 C7 H7 126.1 . .
C7 C8 C9 105.5(2) . .
C7 C8 H8 127.2 . .
C9 C8 H8 127.2 . .
N2 C9 C8 112.2(2) . .
N2 C9 H9 123.9 . .
C8 C9 H9 123.9 . .
C15 C10 C11 118.6(2) . .
C15 C10 C5 121.0(2) . .
C11 C10 C5 120.4(2) . .
C12 C11 C10 121.5(2) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C13 118.7(2) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
C14 C13 C12 121.2(2) . .
C14 C13 N3 119.1(2) . .
C12 C13 N3 119.8(2) . .
C13 C14 C15 119.0(2) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C10 C15 C14 121.0(2) . .
C10 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C17 C16 N3 105.2(2) . .
C17 C16 H16 127.4 . .
N3 C16 H16 127.4 . .
C16 C17 N4 111.1(2) . .
C16 C17 H17 124.4 . .
N4 C17 H17 124.4 . .
N4 C18 N3 111.1(2) . .
N4 C18 H18 124.5 . .
N3 C18 H18 124.5 . .
N5 C19 C20 113.7(2) . .
N5 C19 H19 123.1 . .
C20 C19 H19 123.1 . .
C21 C20 C19 105.0(2) . .
C21 C20 H20 127.5 . .
C19 C20 H20 127.5 . .
C20 C21 C22 107.0(2) . .
C20 C21 H21 126.5 . .
C22 C21 H21 126.5 . .
N5 C22 C23 124.2(2) . 6_553
N5 C22 C21 109.1(2) . .
C23 C22 C21 126.7(2) 6_553 .
C22 C23 C24 126.5(2) 6_556 6_556
C22 C23 C28 117.5(2) 6_556 .
C24 C23 C28 116.0(2) 6_556 .
N6 C24 C23 125.1(2) . 6_553
N6 C24 C25 108.8(2) . .
C23 C24 C25 126.1(2) 6_553 .
C26 C25 C24 106.9(2) . .
C26 C25 H25 126.5 . .
C24 C25 H25 126.5 . .
C25 C26 C27 105.8(2) . .
C25 C26 H26 127.1 . .
C27 C26 H26 127.1 . .
N6 C27 C26 112.8(2) . .
N6 C27 H27 123.6 . .
C26 C27 H27 123.6 . .
C33 C28 C29 118.4(2) . .
C33 C28 C23 121.3(2) . .
C29 C28 C23 120.3(2) . .
C28 C29 C30 120.8(3) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C31 C30 C29 118.8(3) . .
C31 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C30 C31 C32 121.6(2) . .
C30 C31 N7 118.6(2) . .
C32 C31 N7 119.8(2) . .
C31 C32 C33 119.1(2) . .
C31 C32 H32 120.5 . .
C33 C32 H32 120.5 . .
C32 C33 C28 121.3(2) . .
C32 C33 H33 119.3 . .
C28 C33 H33 119.3 . .
C35 C34 N7 105.3(2) . .
C35 C34 H34 127.4 . .
N7 C34 H34 127.4 . .
C34 C35 N8 110.7(2) . .
C34 C35 H35 124.7 . .
N8 C35 H35 124.7 . .
N8 C36 N7 111.7(2) . .
N8 C36 H36 124.1 . .
N7 C36 H36 124.1 . .
C38 C37 C38 117.6(3) . 3_565
C38 C37 H37 121.2 . .
C38 C37 H37 121.2 3_565 .
N10 C38 C37 121.1(2) . .
N10 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
N10 C39 N10 126.0(3) . 3_565
N10 C39 C40 116.98(15) . .
N10 C39 C40 116.98(15) 3_565 .
N9 C40 N9 125.7(3) . 3_565
N9 C40 C39 117.13(15) . .
N9 C40 C39 117.13(15) 3_565 .
N9 C41 C42 122.5(3) . .
N9 C41 H41 118.8 . .
C42 C41 H41 118.8 . .
C41 C42 C41 116.6(3) . 3_565
C41 C42 H42 121.7 . .
C41 C42 H42 121.7 3_565 .
C1 N1 C4 106.2(2) . .
C1 N1 Ni1 127.05(16) . .
C4 N1 Ni1 126.71(16) . .
C9 N2 C6 106.8(2) . .
C9 N2 Ni1 124.86(16) . .
C6 N2 Ni1 127.79(16) . .
C18 N3 C16 106.84(19) . .
C18 N3 C13 125.2(2) . .
C16 N3 C13 128.0(2) . .
C18 N4 C17 105.7(2) . .
C18 N4 Cd1 123.56(16) . .
C17 N4 Cd1 129.58(16) . .
C19 N5 C22 105.2(2) . .
C19 N5 Ni1 127.07(17) . .
C22 N5 Ni1 127.57(17) . .
C27 N6 C24 105.73(19) . .
C27 N6 Ni1 127.31(16) . .
C24 N6 Ni1 124.20(17) . .
C36 N7 C34 107.3(2) . .
C36 N7 C31 124.3(2) . .
C34 N7 C31 128.2(2) . .
C36 N8 C35 105.0(2) . .
C36 N8 Cd1 125.47(17) . .
C35 N8 Cd1 127.01(16) . .
C40 N9 C41 116.4(2) . .
C40 N9 Ni1 114.60(17) . .
C41 N9 Ni1 129.01(17) . .
C39 N10 C38 117.1(2) . .
C39 N10 Ni1 114.23(17) . .
C38 N10 Ni1 128.66(15) . .
N2 Ni1 N5 97.85(8) . .
N2 Ni1 N1 89.48(7) . .
N5 Ni1 N1 93.25(8) . .
N2 Ni1 N6 94.68(8) . .
N5 Ni1 N6 89.61(8) . .
N1 Ni1 N6 174.60(8) . .
N2 Ni1 N9 168.27(8) . .
N5 Ni1 N9 93.87(8) . .
N1 Ni1 N9 90.33(8) . .
N6 Ni1 N9 84.90(8) . .
N2 Ni1 N10 91.30(7) . .
N5 Ni1 N10 170.85(8) . .
N1 Ni1 N10 86.72(7) . .
N6 Ni1 N10 89.72(8) . .
N9 Ni1 N10 76.98(7) . .
N8 Cd1 N8 98.90(11) . 4
N8 Cd1 N4 88.48(8) . .
N8 Cd1 N4 172.45(8) 4 .
N8 Cd1 N4 172.45(8) . 4
N8 Cd1 N4 88.48(8) 4 4
N4 Cd1 N4 84.11(11) . 4
N8 Cd1 Cl1 92.57(5) . .
N8 Cd1 Cl1 92.57(5) 4 .
N4 Cd1 Cl1 88.67(5) . .
N4 Cd1 Cl1 88.67(5) 4 .
N8 Cd1 Cl2 88.69(5) . .
N8 Cd1 Cl2 88.69(5) 4 .
N4 Cd1 Cl2 89.88(5) . .
N4 Cd1 Cl2 89.88(5) 4 .
Cl1 Cd1 Cl2 178.05(3) . .
O1A C43A N11A 119(3) . .
O1A C43A H43A 120.7 . .
N11A C43A H43A 120.7 . .
C43A N11A C45 115(2) . .
C43A N11A C44A 126(2) . .
C45 N11A C44A 118.9(12) . .
O1B C43B N11B 126.1(15) . .
O1B C43B H43B 116.9 . .
N11B C43B H43B 116.9 . .
N11B C44B H44D 109.5 . .
N11B C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
N11B C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
C43B N11B C44B 122.4(17) . .
C43B N11B C45 126.4(10) . .
C44B N11B C45 111.2(15) . .
N11A C45 N11B 30.2(6) . .
O2 C46 N12 126.3(5) . .
O2 C46 H46 116.9 . .
N12 C46 H46 116.9 . .
N12 C47 H47A 109.5 . .
N12 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N12 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N12 C48 H48A 109.5 . .
N12 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N12 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 N12 C47 121.1(4) . .
C46 N12 C48 120.6(4) . .
C47 N12 C48 118.4(4) . .
O3 C49 N13 125.0(5) . .
O3 C49 H49 117.5 . .
N13 C49 H49 117.5 . .
N13 C50 H50A 109.5 . .
N13 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N13 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N13 C51 H51A 109.5 . .
N13 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N13 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 N13 C51 119.5(4) . .
C49 N13 C50 124.7(5) . .
C51 N13 C50 115.5(5) . .
O4 C52 N14 128.0(7) . .
O4 C52 H52 116.0 . .
N14 C52 H52 116.0 . .
N14 C53 H53A 109.5 . .
N14 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N14 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N14 C54 H54A 109.5 . .
N14 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N14 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 N14 C53 121.3(7) . .
C52 N14 C54 116.4(6) . .
C53 N14 C54 122.3(7) . .
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(3) .
C1 C2 1.422(4) .
C1 H1 0.9300 .
C2 C3 1.359(4) .
C2 H2 0.9300 .
C3 C4 1.420(3) .
C3 H3 0.9300 .
C4 N1 1.395(3) .
C4 C5 1.407(3) .
C5 C6 1.379(3) .
C5 C10 1.494(3) .
C6 N2 1.399(3) .
C6 C7 1.436(3) .
C7 C8 1.373(4) .
C7 H7 0.9300 .
C8 C9 1.416(4) .
C8 H8 0.9300 .
C9 N2 1.332(3) .
C9 H9 0.9300 .
C10 C15 1.391(3) .
C10 C11 1.397(3) .
C11 C12 1.386(3) .
C11 H11 0.9300 .
C12 C13 1.391(3) .
C12 H12 0.9300 .
C13 C14 1.391(3) .
C13 N3 1.429(3) .
C14 C15 1.392(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.343(4) .
C16 N3 1.391(3) .
C16 H16 0.9300 .
C17 N4 1.369(3) .
C17 H17 0.9300 .
C18 N4 1.313(3) .
C18 N3 1.358(3) .
C18 H18 0.9300 .
C19 N5 1.313(3) .
C19 C20 1.412(4) .
C19 H19 0.9300 .
C20 C21 1.372(4) .
C20 H20 0.9300 .
C21 C22 1.425(4) .
C21 H21 0.9300 .
C22 N5 1.399(3) .
C22 C23 1.399(3) 6_553
C23 C22 1.399(3) 6_556
C23 C24 1.410(3) 6_556
C23 C28 1.485(3) .
C24 N6 1.392(3) .
C24 C23 1.410(3) 6_553
C24 C25 1.425(3) .
C25 C26 1.372(4) .
C25 H25 0.9300 .
C26 C27 1.402(3) .
C26 H26 0.9300 .
C27 N6 1.326(3) .
C27 H27 0.9300 .
C28 C33 1.384(4) .
C28 C29 1.387(4) .
C29 C30 1.397(4) .
C29 H29 0.9300 .
C30 C31 1.369(4) .
C30 H30 0.9300 .
C31 C32 1.371(4) .
C31 N7 1.438(3) .
C32 C33 1.381(3) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.345(4) .
C34 N7 1.382(3) .
C34 H34 0.9300 .
C35 N8 1.385(3) .
C35 H35 0.9300 .
C36 N8 1.309(3) .
C36 N7 1.348(3) .
C36 H36 0.9300 .
C37 C38 1.384(3) .
C37 C38 1.384(3) 3_565
C37 H37 0.9300 .
C38 N10 1.336(3) .
C38 H38 0.9300 .
C39 N10 1.325(2) .
C39 N10 1.325(2) 3_565
C39 C40 1.480(4) .
C40 N9 1.332(2) .
C40 N9 1.332(2) 3_565
C41 N9 1.342(3) .
C41 C42 1.372(3) .
C41 H41 0.9300 .
C42 C41 1.372(3) 3_565
C42 H42 0.9300 .
N1 Ni1 2.067(2) .
N2 Ni1 2.021(2) .
N4 Cd1 2.349(2) .
N5 Ni1 2.042(2) .
N6 Ni1 2.091(2) .
N8 Cd1 2.309(2) .
N9 Ni1 2.149(2) .
N10 Ni1 2.1707(19) .
Cl1 Cd1 2.6159(8) .
Cl2 Cd1 2.6183(9) .
Cd1 N8 2.309(2) 4
Cd1 N4 2.349(2) 4
C43A O1A 1.20(3) .
C43A N11A 1.38(2) .
C43A H43A 0.9300 .
C44A N11A 1.50(3) .
C44A H44A 0.9600 .
C44A H44B 0.9600 .
C44A H44C 0.9600 .
N11A C45 1.470(16) .
C43B O1B 1.267(15) .
C43B N11B 1.296(18) .
C43B H43B 0.9300 .
C44B N11B 1.34(2) .
C44B H44D 0.9600 .
C44B H44E 0.9600 .
C44B H44F 0.9600 .
N11B C45 1.482(15) .
C46 O2 1.224(6) .
C46 N12 1.325(7) .
C46 H46 0.9300 .
C47 N12 1.405(6) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 N12 1.422(5) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 O3 1.192(6) .
C49 N13 1.321(7) .
C49 H49 0.9300 .
C50 N13 1.479(6) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 N13 1.466(7) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 O4 1.230(7) .
C52 N14 1.301(8) .
C52 H52 0.9300 .
C53 N14 1.490(12) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 N14 1.546(12) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
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 0.000 0.000 0.014 908 184 ' '
2 0.000 0.500 0.172 318 84 ' '
3 0.500 0.500 -0.044 908 184 ' '
4 0.500 0.000 0.672 318 84 ' '
