#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342268.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_4342268
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            'C122 H116 Cd Cl2 N22 Ni2 O7'
_chemical_formula_weight         2303.09
_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                 107.4430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.6713(7)
_cell_length_b                   9.4472(2)
_cell_length_c                   38.4422(8)
_cell_measurement_reflns_used    9217
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.21
_cell_volume                     11319.7(4)
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            254718
_diffrn_reflns_theta_full        29.08
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.9514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.282
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         14635
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0625
_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)+(0.1019P)²+45.7262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                12015
_reflns_number_total             14635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502950k_si_001.cif
_cod_data_source_block           MM'MOF12
_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               4342268
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 0.70391(13) 0.9645(4) 0.86215(10) 0.0359(8) Uani 1 1 d .
H1 H 0.7197 0.9829 0.8862 0.043 Uiso 1 1 calc R
C2 C 0.69341(15) 1.0679(5) 0.83449(11) 0.0436(9) Uani 1 1 d .
H2 H 0.7006 1.1634 0.8369 0.052 Uiso 1 1 calc R
C3 C 0.67063(14) 1.0000(4) 0.80353(11) 0.0401(9) Uani 1 1 d .
H3 H 0.6593 1.0403 0.7806 0.048 Uiso 1 1 calc R
C4 C 0.66740(11) 0.8549(4) 0.81298(9) 0.0308(8) Uani 1 1 d .
C5 C 0.64653(11) 0.7461(4) 0.78975(9) 0.0314(8) Uani 1 1 d .
C6 C 0.64143(12) 0.6070(4) 0.79928(9) 0.0338(8) Uani 1 1 d .
C7 C 0.61705(15) 0.4994(5) 0.77586(11) 0.0466(11) Uani 1 1 d .
H7 H 0.6026 0.5082 0.7511 0.056 Uiso 1 1 calc R
C8 C 0.61902(16) 0.3805(5) 0.79692(12) 0.0522(12) Uani 1 1 d .
H8 H 0.6061 0.2936 0.7893 0.063 Uiso 1 1 calc R
C9 C 0.64450(14) 0.4168(5) 0.83228(11) 0.0423(9) Uani 1 1 d .
H9 H 0.6511 0.3548 0.8520 0.051 Uiso 1 1 calc R
C10 C 0.62653(12) 0.7842(5) 0.75046(9) 0.0360(8) Uani 1 1 d .
C11 C 0.64442(13) 0.7346(5) 0.72436(9) 0.0392(9) Uani 1 1 d .
H11 H 0.6696 0.6822 0.7316 0.047 Uiso 1 1 calc R
C12 C 0.62516(13) 0.7622(5) 0.68750(9) 0.0405(9) Uani 1 1 d .
H12 H 0.6376 0.7277 0.6704 0.049 Uiso 1 1 calc R
C13 C 0.58774(12) 0.8404(4) 0.67603(9) 0.0339(8) Uani 1 1 d .
C14 C 0.57107(15) 0.8954(6) 0.70233(10) 0.0542(13) Uani 1 1 d .
H14 H 0.5466 0.9516 0.6952 0.065 Uiso 1 1 calc R
C15 C 0.59024(15) 0.8684(6) 0.73944(10) 0.0540(13) Uani 1 1 d .
H15 H 0.5786 0.9069 0.7567 0.065 Uiso 1 1 calc R
C16 C 0.56567(11) 0.8658(4) 0.63671(9) 0.0323(8) Uani 1 1 d .
C17 C 0.53573(15) 0.9739(5) 0.62509(10) 0.0475(11) Uani 1 1 d .
H17 H 0.5290 1.0325 0.6421 0.057 Uiso 1 1 calc R
C18 C 0.51593(14) 0.9940(5) 0.58806(10) 0.0440(10) Uani 1 1 d .
H18 H 0.4959 1.0665 0.5809 0.053 Uiso 1 1 calc R
C19 C 0.55266(12) 0.8128(4) 0.57326(9) 0.0349(8) Uani 1 1 d .
H19 H 0.5589 0.7569 0.5556 0.042 Uiso 1 1 calc R
C20 C 0.57393(13) 0.7839(5) 0.60968(9) 0.0368(8) Uani 1 1 d .
H20 H 0.5936 0.7100 0.6159 0.044 Uiso 1 1 calc R
C21 C 0.77411(12) 0.6827(4) 0.85038(9) 0.0328(7) Uani 1 1 d .
H21 H 0.7635 0.7687 0.8396 0.039 Uiso 1 1 calc R
C22 C 0.81337(13) 0.6226(5) 0.84930(11) 0.0393(9) Uani 1 1 d .
H22 H 0.8323 0.6598 0.8378 0.047 Uiso 1 1 calc R
C23 C 0.81801(12) 0.4996(4) 0.86845(10) 0.0357(8) Uani 1 1 d .
H23 H 0.8410 0.4371 0.8729 0.043 Uiso 1 1 calc R
C24 C 0.78075(11) 0.4844(4) 0.88050(9) 0.0274(7) Uani 1 1 d .
C25 C 0.77242(10) 0.3758(4) 0.90173(9) 0.0273(7) Uani 1 1 d .
C26 C 0.73749(11) 0.3646(4) 0.91563(9) 0.0293(7) Uani 1 1 d .
C27 C 0.72904(13) 0.2509(5) 0.93680(11) 0.0397(9) Uani 1 1 d .
H27 H 0.7457 0.1701 0.9441 0.048 Uiso 1 1 calc R
C28 C 0.69182(14) 0.2833(5) 0.94430(12) 0.0463(10) Uani 1 1 d .
H28 H 0.6782 0.2293 0.9578 0.056 Uiso 1 1 calc R
C29 C 0.67820(12) 0.4146(5) 0.92761(10) 0.0384(9) Uani 1 1 d .
H29 H 0.6534 0.4608 0.9284 0.046 Uiso 1 1 calc R
C30 C 0.80480(11) 0.2580(4) 0.91216(9) 0.0299(7) Uani 1 1 d .
C31 C 0.83215(13) 0.2523(5) 0.94777(11) 0.0437(10) Uani 1 1 d .
H31 H 0.8308 0.3231 0.9642 0.052 Uiso 1 1 calc R
C32 C 0.86123(12) 0.1432(4) 0.95900(10) 0.0407(10) Uani 1 1 d .
H32 H 0.8797 0.1428 0.9827 0.049 Uiso 1 1 calc R
C33 C 0.86330(10) 0.0346(4) 0.93553(9) 0.0291(7) Uani 1 1 d .
C34 C 0.83610(11) 0.0396(4) 0.89952(9) 0.0306(7) Uani 1 1 d .
H34 H 0.8373 -0.0318 0.8832 0.037 Uiso 1 1 calc R
C35 C 0.80733(11) 0.1508(4) 0.88810(9) 0.0313(7) Uani 1 1 d .
H35 H 0.7896 0.1535 0.8641 0.038 Uiso 1 1 calc R
C36 C 0.89322(10) -0.0861(4) 0.94935(9) 0.0293(7) Uani 1 1 d .
C37 C 0.93096(11) -0.0670(4) 0.97788(10) 0.0351(8) Uani 1 1 d .
H37 H 0.9383 0.0222 0.9881 0.042 Uiso 1 1 calc R
C38 C 0.95722(11) -0.1816(4) 0.99079(10) 0.0372(9) Uani 1 1 d .
H38 H 0.9824 -0.1665 1.0096 0.045 Uiso 1 1 calc R
C39 C 0.91248(11) -0.3312(4) 0.95096(10) 0.0326(8) Uani 1 1 d .
H39 H 0.9057 -0.4221 0.9417 0.039 Uiso 1 1 calc R
N6 N 0.94868(9) -0.3125(3) 0.97800(8) 0.0302(6) Uani 1 1 d .
C40 C 0.88434(11) -0.2221(4) 0.93586(9) 0.0328(8) Uani 1 1 d .
H40 H 0.8596 -0.2403 0.9168 0.039 Uiso 1 1 calc R
C41 C 0.77169(14) 0.7890(5) 0.94069(10) 0.0445(10) Uani 1 1 d .
H41 H 0.7897 0.7496 0.9285 0.053 Uiso 1 1 calc R
C42 C 0.79077(17) 0.8722(6) 0.97213(12) 0.0550(12) Uani 1 1 d .
H42 H 0.8203 0.8871 0.9802 0.066 Uiso 1 1 calc R
C43 C 0.76543(19) 0.9275(6) 0.98946(13) 0.0558(12) Uani 1 1 d .
H43 H 0.7773 0.9835 1.0099 0.067 Uiso 1 1 calc R
C44 C 0.72167(19) 0.9043(5) 0.97796(12) 0.0536(13) Uani 1 1 d .
C45 C 0.70509(15) 0.8202(5) 0.94593(10) 0.0411(9) Uani 1 1 d .
C46 C 0.66006(15) 0.7919(5) 0.93171(11) 0.0451(10) Uani 1 1 d .
C47 C 0.63182(18) 0.8454(6) 0.95045(14) 0.0596(14) Uani 1 1 d .
C48 C 0.6501(2) 0.9287(6) 0.98321(14) 0.0644(16) Uani 1 1 d .
H48 H 0.6321 0.9637 0.9958 0.077 Uiso 1 1 calc R
C49 C 0.6922(2) 0.9567(7) 0.99579(14) 0.0650(15) Uani 1 1 d .
H49 H 0.7024 1.0116 1.0167 0.078 Uiso 1 1 calc R
C50 C 0.5887(2) 0.8155(7) 0.93629(19) 0.0741(17) Uani 1 1 d .
H50 H 0.5694 0.8490 0.9479 0.089 Uiso 1 1 calc R
C51 C 0.57406(16) 0.7365(8) 0.9051(2) 0.0769(19) Uani 1 1 d .
H51 H 0.5451 0.7146 0.8958 0.092 Uiso 1 1 calc R
C52 C 0.60429(15) 0.6876(6) 0.88679(16) 0.0609(14) Uani 1 1 d .
H52 H 0.5942 0.6366 0.8652 0.073 Uiso 1 1 calc R
N1 N 0.68858(9) 0.8379(3) 0.84992(7) 0.0288(6) Uani 1 1 d .
N2 N 0.65815(10) 0.5503(4) 0.83425(8) 0.0328(7) Uani 1 1 d .
N3 N 0.52403(9) 0.9156(4) 0.56235(7) 0.0304(6) Uani 1 1 d .
N4 N 0.75424(9) 0.6020(3) 0.86856(7) 0.0269(6) Uani 1 1 d .
N5 N 0.70499(9) 0.4647(3) 0.91058(7) 0.0293(6) Uani 1 1 d .
N7 N 0.73056(10) 0.7641(3) 0.92767(7) 0.0321(6) Uani 1 1 d .
N8 N 0.64561(10) 0.7137(4) 0.89999(9) 0.0395(8) Uani 1 1 d .
Cl1 Cl 0.55658(3) 0.84603(11) 0.48473(2) 0.0388(2) Uani 1 1 d .
Ni1 Ni 0.697344(13) 0.64925(5) 0.879460(10) 0.02374(11) Uani 1 1 d .
Cd1 Cd 0.5000 1.0000 0.5000 0.02502(10) Uani 1 2 d S
C53 C 0.9627(3) 0.7155(16) 0.6574(3) 0.1586(19) Uani 1 1 d D
H53 H 0.9610 0.8003 0.6448 0.190 Uiso 1 1 calc R
C54 C 0.9360(4) 0.4984(14) 0.6705(4) 0.1586(19) Uani 1 1 d .
H54A H 0.9121 0.4357 0.6610 0.238 Uiso 1 1 calc R
H54B H 0.9367 0.5288 0.6945 0.238 Uiso 1 1 calc R
H54C H 0.9622 0.4499 0.6716 0.238 Uiso 1 1 calc R
C55 C 0.8956(3) 0.6351(14) 0.6139(3) 0.1586(19) Uani 1 1 d D
H55A H 0.8775 0.5540 0.6124 0.238 Uiso 1 1 calc R
H55B H 0.9056 0.6381 0.5929 0.238 Uiso 1 1 calc R
H55C H 0.8797 0.7196 0.6148 0.238 Uiso 1 1 calc R
N9 N 0.9312(3) 0.6257(13) 0.6458(3) 0.1586(19) Uani 1 1 d D
O1 O 0.9947(3) 0.6957(10) 0.6841(2) 0.1586(19) Uani 1 1 d D
C56 C 0.8071(2) 0.8985(7) 0.77822(16) 0.0706(16) Uani 1 1 d .
H56 H 0.8274 0.8344 0.7753 0.085 Uiso 1 1 calc R
C57 C 0.7724(2) 0.8750(7) 0.71322(14) 0.0648(14) Uani 1 1 d .
H57A H 0.7467 0.9091 0.6959 0.097 Uiso 1 1 calc R
H57B H 0.7720 0.7734 0.7136 0.097 Uiso 1 1 calc R
H57C H 0.7969 0.9069 0.7064 0.097 Uiso 1 1 calc R
C58 C 0.7424(2) 1.0293(10) 0.7501(2) 0.095(2) Uani 1 1 d .
H58A H 0.7219 1.0369 0.7263 0.143 Uiso 1 1 calc R
H58B H 0.7554 1.1199 0.7574 0.143 Uiso 1 1 calc R
H58C H 0.7281 0.9982 0.7672 0.143 Uiso 1 1 calc R
N10 N 0.77503(14) 0.9283(5) 0.74901(10) 0.0508(9) Uani 1 1 d .
O2 O 0.81275(18) 0.9467(6) 0.80875(10) 0.0906(16) Uani 1 1 d .
N11 N 0.4557(5) 0.4290(17) 0.8643(3) 0.130(3) Uani 0.50 1 d PD
C59 C 0.4736(6) 0.5172(19) 0.8422(5) 0.130(3) Uani 0.50 1 d PD
H59A H 0.4618 0.4906 0.8171 0.195 Uiso 0.50 1 calc PR
H59B H 0.5042 0.5057 0.8495 0.195 Uiso 0.50 1 calc PR
H59C H 0.4667 0.6144 0.8452 0.195 Uiso 0.50 1 calc PR
C60 C 0.4755(5) 0.413(2) 0.9002(4) 0.130(3) Uani 0.50 1 d PD
H60 H 0.4665 0.3390 0.9121 0.156 Uiso 0.50 1 calc PR
C61 C 0.4166(5) 0.357(2) 0.8461(5) 0.130(3) Uani 0.50 1 d PD
H61A H 0.4131 0.3536 0.8204 0.195 Uiso 0.50 1 calc PR
H61B H 0.3929 0.4075 0.8502 0.195 Uiso 0.50 1 calc PR
H61C H 0.4175 0.2629 0.8555 0.195 Uiso 0.50 1 calc PR
O3 O 0.5032(4) 0.4859(15) 0.9178(4) 0.130(3) Uani 0.50 1 d PD
N12 N 0.5000 0.598(4) 0.7500 0.319(10) Uani 1 2 d SD
C62 C 0.5000 0.444(4) 0.7500 0.319(10) Uani 1 2 d SD
O4 O 0.5064(7) 0.629(3) 0.8090(3) 0.319(10) Uani 0.50 1 d PD
C63 C 0.5193(6) 0.676(2) 0.7841(6) 0.319(10) Uani 1 1 d D
O5 O 1.0000 0.575(3) 0.7500 0.293(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 112.1(3) . .
N1 C1 H1 123.9 . .
C2 C1 H1 123.9 . .
C3 C2 C1 106.2(4) . .
C3 C2 H2 126.9 . .
C1 C2 H2 126.9 . .
C2 C3 C4 107.0(3) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
N1 C4 C5 124.4(3) . .
N1 C4 C3 108.6(3) . .
C5 C4 C3 127.0(3) . .
C6 C5 C4 127.0(3) . .
C6 C5 C10 116.3(3) . .
C4 C5 C10 116.7(3) . .
C5 C6 N2 125.0(3) . .
C5 C6 C7 126.5(3) . .
N2 C6 C7 108.4(4) . .
C8 C7 C6 106.9(4) . .
C8 C7 H7 126.5 . .
C6 C7 H7 126.5 . .
C7 C8 C9 106.3(4) . .
C7 C8 H8 126.9 . .
C9 C8 H8 126.9 . .
N2 C9 C8 112.1(4) . .
N2 C9 H9 124.0 . .
C8 C9 H9 124.0 . .
C15 C10 C11 118.8(3) . .
C15 C10 C5 121.4(3) . .
C11 C10 C5 119.8(3) . .
C10 C11 C12 120.9(3) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C13 C12 C11 120.8(3) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 118.1(3) . .
C12 C13 C16 121.6(3) . .
C14 C13 C16 120.3(3) . .
C13 C14 C15 121.4(4) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C10 C15 C14 119.8(4) . .
C10 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C20 C16 C17 116.4(3) . .
C20 C16 C13 121.9(3) . .
C17 C16 C13 121.7(3) . .
C18 C17 C16 119.7(4) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
N3 C18 C17 123.5(4) . .
N3 C18 H18 118.2 . .
C17 C18 H18 118.2 . .
N3 C19 C20 123.7(4) . .
N3 C19 H19 118.2 . .
C20 C19 H19 118.2 . .
C16 C20 C19 119.7(4) . .
C16 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
N4 C21 C22 112.0(3) . .
N4 C21 H21 124.0 . .
C22 C21 H21 124.0 . .
C23 C22 C21 106.4(3) . .
C23 C22 H22 126.8 . .
C21 C22 H22 126.8 . .
C22 C23 C24 107.0(3) . .
C22 C23 H23 126.5 . .
C24 C23 H23 126.5 . .
C25 C24 N4 124.7(3) . .
C25 C24 C23 126.8(3) . .
N4 C24 C23 108.5(3) . .
C24 C25 C26 127.3(3) . .
C24 C25 C30 117.2(3) . .
C26 C25 C30 115.5(3) . .
N5 C26 C25 124.8(3) . .
N5 C26 C27 108.8(3) . .
C25 C26 C27 126.5(3) . .
C28 C27 C26 106.8(4) . .
C28 C27 H27 126.6 . .
C26 C27 H27 126.6 . .
C27 C28 C29 106.3(4) . .
C27 C28 H28 126.8 . .
C29 C28 H28 126.8 . .
N5 C29 C28 112.0(4) . .
N5 C29 H29 124.0 . .
C28 C29 H29 124.0 . .
C35 C30 C31 118.5(3) . .
C35 C30 C25 122.6(3) . .
C31 C30 C25 118.9(3) . .
C32 C31 C30 120.9(3) . .
C32 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C31 C32 C33 120.9(3) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C32 C33 C34 118.6(3) . .
C32 C33 C36 119.4(3) . .
C34 C33 C36 122.0(3) . .
C35 C34 C33 120.3(3) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C30 120.6(3) . .
C34 C35 H35 119.7 . .
C30 C35 H35 119.7 . .
C40 C36 C37 116.8(3) . .
C40 C36 C33 122.3(3) . .
C37 C36 C33 120.8(3) . .
C38 C37 C36 119.3(4) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
N6 C38 C37 124.0(3) . .
N6 C38 H38 118.0 . .
C37 C38 H38 118.0 . .
N6 C39 C40 123.4(4) . .
N6 C39 H39 118.3 . .
C40 C39 H39 118.3 . .
C38 N6 C39 116.8(3) . .
C38 N6 Cd1 120.5(2) . 4_636
C39 N6 Cd1 122.5(3) . 4_636
C36 C40 C39 119.7(3) . .
C36 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
N7 C41 C42 124.3(5) . .
N7 C41 H41 117.8 . .
C42 C41 H41 117.8 . .
C43 C42 C41 117.9(5) . .
C43 C42 H42 121.0 . .
C41 C42 H42 121.0 . .
C42 C43 C44 121.5(5) . .
C42 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
C43 C44 C49 125.1(5) . .
C43 C44 C45 116.9(5) . .
C49 C44 C45 118.0(5) . .
N7 C45 C44 122.3(4) . .
N7 C45 C46 116.9(4) . .
C44 C45 C46 120.9(4) . .
N8 C46 C47 122.3(5) . .
N8 C46 C45 118.4(3) . .
C47 C46 C45 119.3(5) . .
C50 C47 C46 118.0(6) . .
C50 C47 C48 124.0(5) . .
C46 C47 C48 118.0(5) . .
C49 C48 C47 122.1(4) . .
C49 C48 H48 119.0 . .
C47 C48 H48 119.0 . .
C48 C49 C44 121.7(5) . .
C48 C49 H49 119.1 . .
C44 C49 H49 119.1 . .
C51 C50 C47 120.2(5) . .
C51 C50 H50 119.9 . .
C47 C50 H50 119.9 . .
C50 C51 C52 119.3(5) . .
C50 C51 H51 120.4 . .
C52 C51 H51 120.4 . .
N8 C52 C51 121.5(6) . .
N8 C52 H52 119.2 . .
C51 C52 H52 119.2 . .
C1 N1 C4 106.1(3) . .
C1 N1 Ni1 127.0(2) . .
C4 N1 Ni1 126.9(3) . .
C9 N2 C6 106.3(3) . .
C9 N2 Ni1 126.4(2) . .
C6 N2 Ni1 127.3(3) . .
C18 N3 C19 117.0(3) . .
C18 N3 Cd1 118.4(3) . .
C19 N3 Cd1 122.9(2) . .
C21 N4 C24 106.1(3) . .
C21 N4 Ni1 126.3(2) . .
C24 N4 Ni1 127.5(2) . .
C29 N5 C26 106.1(3) . .
C29 N5 Ni1 126.7(3) . .
C26 N5 Ni1 127.1(2) . .
C41 N7 C45 117.0(4) . .
C41 N7 Ni1 128.2(3) . .
C45 N7 Ni1 114.7(3) . .
C52 N8 C46 118.7(4) . .
C52 N8 Ni1 129.2(4) . .
C46 N8 Ni1 112.1(3) . .
N2 Ni1 N4 95.77(12) . .
N2 Ni1 N1 88.80(12) . .
N4 Ni1 N1 93.38(12) . .
N2 Ni1 N5 92.41(13) . .
N4 Ni1 N5 88.59(11) . .
N1 Ni1 N5 177.57(12) . .
N2 Ni1 N7 172.30(13) . .
N4 Ni1 N7 91.81(12) . .
N1 Ni1 N7 89.39(12) . .
N5 Ni1 N7 89.13(12) . .
N2 Ni1 N8 94.60(14) . .
N4 Ni1 N8 169.57(13) . .
N1 Ni1 N8 87.89(12) . .
N5 Ni1 N8 89.91(12) . .
N7 Ni1 N8 77.85(13) . .
N6 Cd1 N6 180.000(1) 8_455 4_666
N6 Cd1 N3 84.83(10) 8_455 5_676
N6 Cd1 N3 95.17(10) 4_666 5_676
N6 Cd1 N3 95.17(10) 8_455 .
N6 Cd1 N3 84.83(10) 4_666 .
N3 Cd1 N3 180.00(6) 5_676 .
N6 Cd1 Cl1 88.63(8) 8_455 .
N6 Cd1 Cl1 91.37(8) 4_666 .
N3 Cd1 Cl1 90.14(8) 5_676 .
N3 Cd1 Cl1 89.86(8) . .
N6 Cd1 Cl1 91.37(8) 8_455 5_676
N6 Cd1 Cl1 88.63(8) 4_666 5_676
N3 Cd1 Cl1 89.86(8) 5_676 5_676
N3 Cd1 Cl1 90.14(8) . 5_676
Cl1 Cd1 Cl1 180.00(4) . 5_676
O1 C53 N9 124.6(16) . .
O1 C53 H53 117.7 . .
N9 C53 H53 117.7 . .
N9 C54 H54A 109.5 . .
N9 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N9 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N9 C55 H55A 109.5 . .
N9 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N9 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 N9 C55 127.8(13) . .
C53 N9 C54 112.3(11) . .
C55 N9 C54 119.8(12) . .
O2 C56 N10 126.3(7) . .
O2 C56 H56 116.8 . .
N10 C56 H56 116.8 . .
N10 C57 H57A 109.5 . .
N10 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N10 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N10 C58 H58A 109.5 . .
N10 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N10 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C56 N10 C58 121.7(5) . .
C56 N10 C57 122.8(5) . .
C58 N10 C57 115.2(5) . .
C60 N11 C61 122.2(9) . .
C60 N11 C59 121.1(8) . .
C61 N11 C59 116.7(10) . .
N11 C59 H59A 109.5 . .
N11 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N11 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O3 C60 N11 125.1(13) . .
O3 C60 H60 117.5 . .
N11 C60 H60 117.5 . .
N11 C61 H61A 109.5 . .
N11 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N11 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C62 N12 C63 120.0(18) . 2_656
C62 N12 C63 120.0(18) . .
C63 N12 C63 120(4) 2_656 .
O4 C63 N12 111.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.327(5) .
C1 C2 1.408(5) .
C1 H1 0.9300 .
C2 C3 1.360(6) .
C2 H2 0.9300 .
C3 C4 1.430(6) .
C3 H3 0.9300 .
C4 N1 1.390(4) .
C4 C5 1.398(5) .
C5 C6 1.387(6) .
C5 C10 1.499(4) .
C6 N2 1.397(4) .
C6 C7 1.432(6) .
C7 C8 1.374(7) .
C7 H7 0.9300 .
C8 C9 1.407(6) .
C8 H8 0.9300 .
C9 N2 1.333(6) .
C9 H9 0.9300 .
C10 C15 1.385(6) .
C10 C11 1.385(5) .
C11 C12 1.392(5) .
C11 H11 0.9300 .
C12 C13 1.382(5) .
C12 H12 0.9300 .
C13 C14 1.386(5) .
C13 C16 1.486(4) .
C14 C15 1.399(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C20 1.386(5) .
C16 C17 1.392(6) .
C17 C18 1.389(5) .
C17 H17 0.9300 .
C18 N3 1.324(5) .
C18 H18 0.9300 .
C19 N3 1.326(5) .
C19 C20 1.391(4) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 N4 1.328(5) .
C21 C22 1.415(5) .
C21 H21 0.9300 .
C22 C23 1.360(6) .
C22 H22 0.9300 .
C23 C24 1.434(5) .
C23 H23 0.9300 .
C24 C25 1.388(5) .
C24 N4 1.399(4) .
C25 C26 1.402(5) .
C25 C30 1.505(4) .
C26 N5 1.391(4) .
C26 C27 1.424(5) .
C27 C28 1.366(6) .
C27 H27 0.9300 .
C28 C29 1.406(6) .
C28 H28 0.9300 .
C29 N5 1.327(5) .
C29 H29 0.9300 .
C30 C35 1.391(5) .
C30 C31 1.393(5) .
C31 C32 1.381(5) .
C31 H31 0.9300 .
C32 C33 1.381(5) .
C32 H32 0.9300 .
C33 C34 1.404(4) .
C33 C36 1.492(5) .
C34 C35 1.390(5) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C40 1.383(6) .
C36 C37 1.395(4) .
C37 C38 1.379(5) .
C37 H37 0.9300 .
C38 N6 1.329(5) .
C38 H38 0.9300 .
C39 N6 1.332(4) .
C39 C40 1.387(5) .
C39 H39 0.9300 .
N6 Cd1 2.411(3) 4_636
C40 H40 0.9300 .
C41 N7 1.307(5) .
C41 C42 1.419(6) .
C41 H41 0.9300 .
C42 C43 1.317(8) .
C42 H42 0.9300 .
C43 C44 1.381(8) .
C43 H43 0.9300 .
C44 C49 1.428(7) .
C44 C45 1.429(7) .
C45 N7 1.347(5) .
C45 C46 1.432(7) .
C46 N8 1.382(6) .
C46 C47 1.423(6) .
C47 C50 1.379(9) .
C47 C48 1.453(8) .
C48 C49 1.339(9) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C51 1.371(10) .
C50 H50 0.9300 .
C51 C52 1.450(8) .
C51 H51 0.9300 .
C52 N8 1.315(6) .
C52 H52 0.9300 .
N1 Ni1 2.086(3) .
N2 Ni1 2.049(3) .
N3 Cd1 2.423(3) .
N4 Ni1 2.073(3) .
N5 Ni1 2.087(3) .
N7 Ni1 2.141(3) .
N8 Ni1 2.156(3) .
Cl1 Cd1 2.5550(10) .
Cd1 N6 2.411(3) 8_455
Cd1 N6 2.411(3) 4_666
Cd1 N3 2.423(3) 5_676
Cd1 Cl1 2.5550(10) 5_676
C53 O1 1.240(8) .
C53 N9 1.304(15) .
C53 H53 0.9300 .
C54 N9 1.510(16) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 N9 1.417(8) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 O2 1.220(7) .
C56 N10 1.317(7) .
C56 H56 0.9300 .
C57 N10 1.444(6) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 N10 1.440(8) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
N11 C60 1.346(13) .
N11 C61 1.429(9) .
N11 C59 1.434(9) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 O3 1.176(9) .
C60 H60 0.9300 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
N12 C62 1.458(10) .
N12 C63 1.470(10) 2_656
N12 C63 1.470(10) .
O4 C63 1.236(10) .
