#------------------------------------------------------------------------------
#$Date: 2015-12-06 08:19:39 +0200 (Sun, 06 Dec 2015) $
#$Revision: 170790 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/44/4344405.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_4344405
loop_
_publ_author_name
'Luo, Dong'
'Zhou, Xiao-Ping'
'Li, Dan'
_publ_section_title
;
 Solvothermal Subcomponent Self-Assembly of Cubic Metal-Imidazolate Cages
 and Their Coordination Polymers.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10822
_journal_page_last               10828
_journal_paper_doi               10.1021/acs.inorgchem.5b01844
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C114 H122 Br4 N38 Ni8 O2, 0.5(H4 O2)'
_chemical_formula_sum            'C114 H124 Br4 N38 Ni8 O3'
_chemical_formula_weight         2863.83
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-18
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.69
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8181(14)
_cell_length_b                   19.3731(14)
_cell_length_c                   19.1713(14)
_cell_measurement_reflns_used    6001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.2880
_cell_measurement_theta_min      3.3220
_cell_volume                     6190.2(8)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.1703
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25189
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.33
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        50
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         10868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1939
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0964P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2497
_reflns_number_gt                4733
_reflns_number_total             10868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01844_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4344404--4344414.cif.'
_cod_original_cell_volume        6190.1(8)
_cod_database_code               4344405
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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
Ni1 Ni 0.20517(7) 0.67301(6) 0.41941(7) 0.0493(4) Uani 1 1 d .
Ni2 Ni 0.03851(8) 0.44955(6) 0.22818(7) 0.0578(4) Uani 1 1 d .
Ni3 Ni -0.10795(7) 0.75478(6) 0.52357(7) 0.0514(4) Uani 1 1 d .
Ni4 Ni 0.28177(8) 0.47005(6) 0.66448(7) 0.0528(4) Uani 1 1 d .
C1 C 0.0696(8) 0.7105(7) 0.7810(7) 0.104(5) Uani 1 1 d .
H1A H 0.0720 0.6729 0.8139 0.156 Uiso 1 1 calc R
H1B H 0.0534 0.7517 0.8030 0.156 Uiso 1 1 calc R
H1C H 0.1215 0.7173 0.7666 0.156 Uiso 1 1 calc R
C2 C 0.0087(7) 0.6937(5) 0.7166(7) 0.066(3) Uani 1 1 d .
C3 C -0.0145(6) 0.7337(5) 0.6573(6) 0.055(3) Uani 1 1 d .
C4 C -0.0782(7) 0.6409(5) 0.6434(6) 0.061(3) Uani 1 1 d .
H4 H -0.1123 0.6065 0.6232 0.073 Uiso 1 1 calc R
C5 C 0.0061(6) 0.8039(5) 0.6365(6) 0.059(3) Uani 1 1 d .
H5 H 0.0431 0.8307 0.6652 0.071 Uiso 1 1 calc R
C6 C -0.0069(6) 0.8957(4) 0.5569(6) 0.058(3) Uani 1 1 d .
H6A H 0.0188 0.9204 0.5979 0.070 Uiso 1 1 calc R
H6B H -0.0555 0.9205 0.5391 0.070 Uiso 1 1 calc R
C7 C 0.0489(6) 0.8953(4) 0.5009(6) 0.055(3) Uani 1 1 d .
C8 C 0.1226(6) 0.8625(4) 0.5118(6) 0.056(3) Uani 1 1 d .
H8 H 0.1371 0.8380 0.5533 0.067 Uiso 1 1 calc R
C9 C 0.1751(6) 0.8655(5) 0.4618(7) 0.061(3) Uani 1 1 d .
C10 C 0.1534(8) 0.9017(5) 0.4019(6) 0.070(3) Uani 1 1 d .
H10 H 0.1882 0.9039 0.3681 0.084 Uiso 1 1 calc R
C11 C 0.0827(9) 0.9343(5) 0.3903(7) 0.080(4) Uani 1 1 d .
H11 H 0.0695 0.9592 0.3489 0.096 Uiso 1 1 calc R
C12 C 0.0288(7) 0.9316(5) 0.4390(6) 0.070(3) Uani 1 1 d .
H12 H -0.0205 0.9539 0.4301 0.084 Uiso 1 1 calc R
C13 C 0.2577(7) 0.8295(5) 0.4775(7) 0.077(4) Uani 1 1 d .
H13A H 0.2872 0.8358 0.4378 0.092 Uiso 1 1 calc R
H13B H 0.2883 0.8509 0.5184 0.092 Uiso 1 1 calc R
C14 C 0.2613(6) 0.7342(5) 0.5541(6) 0.056(3) Uani 1 1 d .
H14 H 0.2773 0.7652 0.5902 0.067 Uiso 1 1 calc R
C15 C 0.2501(5) 0.6619(5) 0.5705(6) 0.048(2) Uani 1 1 d .
C16 C 0.2655(6) 0.6229(5) 0.6287(6) 0.055(3) Uani 1 1 d .
C17 C 0.2251(5) 0.5593(5) 0.5400(5) 0.049(2) Uani 1 1 d .
H17 H 0.2091 0.5205 0.5133 0.059 Uiso 1 1 calc R
C18 C 0.2927(8) 0.6446(6) 0.7028(6) 0.086(4) Uani 1 1 d .
H18A H 0.2986 0.6046 0.7326 0.129 Uiso 1 1 calc R
H18B H 0.2536 0.6751 0.7183 0.129 Uiso 1 1 calc R
H18C H 0.3432 0.6680 0.7051 0.129 Uiso 1 1 calc R
C19 C 0.1239(6) 0.5175(5) 0.7075(5) 0.055(3) Uani 1 1 d .
H19 H 0.1252 0.5553 0.6778 0.066 Uiso 1 1 calc R
C20 C 0.1562(6) 0.4231(5) 0.7604(5) 0.058(3) Uani 1 1 d .
C21 C 0.2034(8) 0.3588(6) 0.7814(7) 0.097(4) Uani 1 1 d .
H21A H 0.1768 0.3328 0.8141 0.145 Uiso 1 1 calc R
H21B H 0.2562 0.3712 0.8032 0.145 Uiso 1 1 calc R
H21C H 0.2074 0.3312 0.7404 0.145 Uiso 1 1 calc R
C22 C 0.3742(7) 0.4183(6) 0.5539(7) 0.072(3) Uani 1 1 d .
H22 H 0.4125 0.4110 0.5238 0.086 Uiso 1 1 calc R
C23 C 0.4605(6) 0.5007(6) 0.6163(6) 0.076(3) Uani 1 1 d .
H23A H 0.5000 0.4759 0.5936 0.091 Uiso 1 1 calc R
H23B H 0.4793 0.5016 0.6664 0.091 Uiso 1 1 calc R
C24 C 0.4559(7) 0.5753(6) 0.5888(8) 0.076(4) Uani 1 1 d .
C25 C 0.4240(7) 0.5886(6) 0.5207(8) 0.075(3) Uani 1 1 d .
H25 H 0.4012 0.5530 0.4922 0.090 Uiso 1 1 calc R
C26 C 0.4258(7) 0.6558(7) 0.4938(8) 0.077(3) Uani 1 1 d .
C27 C 0.4590(8) 0.7069(6) 0.5396(9) 0.090(4) Uani 1 1 d .
H27 H 0.4600 0.7523 0.5240 0.108 Uiso 1 1 calc R
C28 C 0.4903(7) 0.6913(7) 0.6074(9) 0.090(4) Uani 1 1 d .
H28 H 0.5128 0.7264 0.6368 0.108 Uiso 1 1 calc R
C29 C 0.4892(7) 0.6268(7) 0.6326(8) 0.092(4) Uani 1 1 d .
H29 H 0.5106 0.6171 0.6788 0.111 Uiso 1 1 calc R
C30 C 0.3962(7) 0.6688(6) 0.4169(8) 0.085(4) Uani 1 1 d .
H30A H 0.3940 0.7183 0.4087 0.102 Uiso 1 1 calc R
H30B H 0.4345 0.6495 0.3887 0.102 Uiso 1 1 calc R
C31 C 0.3116(7) 0.5819(6) 0.3573(6) 0.069(3) Uani 1 1 d .
H31 H 0.3569 0.5606 0.3442 0.083 Uiso 1 1 calc R
C32 C 0.2342(6) 0.5523(5) 0.3386(5) 0.047(2) Uani 1 1 d .
C33 C 0.1078(6) 0.5531(5) 0.3326(5) 0.052(3) Uani 1 1 d .
H33 H 0.0560 0.5660 0.3389 0.062 Uiso 1 1 calc R
C34 C 0.2043(7) 0.4986(5) 0.2970(5) 0.058(3) Uani 1 1 d .
C35 C 0.2501(8) 0.4450(6) 0.2640(7) 0.093(4) Uani 1 1 d .
H35A H 0.2134 0.4140 0.2370 0.140 Uiso 1 1 calc R
H35B H 0.2829 0.4196 0.3000 0.140 Uiso 1 1 calc R
H35C H 0.2836 0.4666 0.2336 0.140 Uiso 1 1 calc R
C36 C -0.0854(6) 0.5526(5) 0.2188(5) 0.051(3) Uani 1 1 d .
C37 C -0.0360(7) 0.5781(5) 0.1697(5) 0.061(3) Uani 1 1 d .
H37 H -0.0475 0.6189 0.1448 0.073 Uiso 1 1 calc R
C38 C 0.0783(8) 0.5643(6) 0.1099(7) 0.084(4) Uani 1 1 d .
H38A H 0.0484 0.5967 0.0779 0.101 Uiso 1 1 calc R
H38B H 0.0920 0.5250 0.0824 0.101 Uiso 1 1 calc R
C39 C 0.1552(8) 0.5987(7) 0.1436(6) 0.081(4) Uani 1 1 d .
C40 C 0.1556(8) 0.6547(6) 0.1920(7) 0.083(4) Uani 1 1 d .
H40 H 0.1069 0.6682 0.2056 0.099 Uiso 1 1 calc R
C41 C 0.2233(8) 0.6897(6) 0.2198(6) 0.070(3) Uani 1 1 d .
C42 C 0.2944(8) 0.6675(7) 0.1993(7) 0.088(4) Uani 1 1 d .
H42 H 0.3420 0.6898 0.2162 0.106 Uiso 1 1 calc R
C43 C 0.2954(10) 0.6117(8) 0.1533(9) 0.115(6) Uani 1 1 d .
H43 H 0.3442 0.5980 0.1398 0.138 Uiso 1 1 calc R
C44 C 0.2288(10) 0.5771(7) 0.1278(8) 0.102(5) Uani 1 1 d .
H44 H 0.2322 0.5386 0.0994 0.123 Uiso 1 1 calc R
C45 C 0.2196(7) 0.7489(5) 0.2707(6) 0.074(3) Uani 1 1 d .
H45A H 0.2737 0.7602 0.2917 0.089 Uiso 1 1 calc R
H45B H 0.1976 0.7891 0.2447 0.089 Uiso 1 1 calc R
C46 C 0.0981(7) 0.7553(5) 0.3206(6) 0.066(3) Uani 1 1 d .
H46 H 0.0753 0.7798 0.2813 0.079 Uiso 1 1 calc R
C47 C 0.0520(5) 0.7398(4) 0.3764(5) 0.040(2) Uani 1 1 d .
C48 C -0.0199(6) 0.7577(5) 0.3923(5) 0.050(2) Uani 1 1 d .
C49 C 0.0387(6) 0.6999(4) 0.4768(5) 0.046(2) Uani 1 1 d .
H49 H 0.0488 0.6773 0.5199 0.055 Uiso 1 1 calc R
C50 C -0.0845(7) 0.7998(6) 0.3482(7) 0.087(4) Uani 1 1 d .
H50A H -0.0662 0.8126 0.3047 0.130 Uiso 1 1 calc R
H50B H -0.0956 0.8407 0.3736 0.130 Uiso 1 1 calc R
H50C H -0.1325 0.7727 0.3386 0.130 Uiso 1 1 calc R
C51 C -0.1853(6) 0.6456(5) 0.4262(5) 0.053(3) Uani 1 1 d .
H51 H -0.1404 0.6473 0.4027 0.063 Uiso 1 1 calc R
C52 C -0.2986(6) 0.6193(5) 0.4531(6) 0.057(3) Uani 1 1 d .
C53 C -0.2657(6) 0.6699(5) 0.4989(6) 0.059(3) Uani 1 1 d .
C54 C -0.2951(7) 0.7000(7) 0.5613(7) 0.094(4) Uani 1 1 d .
H54A H -0.2580 0.7345 0.5815 0.140 Uiso 1 1 calc R
H54B H -0.2997 0.6644 0.5953 0.140 Uiso 1 1 calc R
H54C H -0.3467 0.7207 0.5476 0.140 Uiso 1 1 calc R
C55 C -0.2393(9) 0.8519(7) 0.4591(7) 0.093(4) Uani 1 1 d .
H55 H -0.2739 0.8146 0.4603 0.112 Uiso 1 1 calc R
C56 C -0.3575(10) 0.9213(10) 0.4226(10) 0.159(7) Uani 1 1 d .
H56A H -0.3843 0.8781 0.4273 0.238 Uiso 1 1 calc R
H56B H -0.3719 0.9389 0.3758 0.238 Uiso 1 1 calc R
H56C H -0.3734 0.9537 0.4560 0.238 Uiso 1 1 calc R
C57 C -0.2252(10) 0.9716(8) 0.4299(12) 0.168(9) Uani 1 1 d .
H57A H -0.1692 0.9606 0.4403 0.252 Uiso 1 1 calc R
H57B H -0.2390 1.0057 0.4625 0.252 Uiso 1 1 calc R
H57C H -0.2361 0.9893 0.3828 0.252 Uiso 1 1 calc R
N1 N -0.0691(5) 0.7007(4) 0.6117(4) 0.056(2) Uani 1 1 d .
N2 N -0.0284(5) 0.8267(4) 0.5783(5) 0.055(2) Uani 1 1 d .
N3 N 0.2496(5) 0.7555(4) 0.4908(5) 0.057(2) Uani 1 1 d .
N4 N 0.2246(4) 0.6208(4) 0.5133(4) 0.0477(19) Uani 1 1 d .
N5 N 0.2508(4) 0.5560(4) 0.6098(4) 0.048(2) Uani 1 1 d .
N6 N 0.1802(5) 0.4694(4) 0.7133(4) 0.054(2) Uani 1 1 d .
N7 N 0.3844(5) 0.4627(5) 0.6048(6) 0.073(3) Uani 1 1 d .
N8 N 0.3180(5) 0.6398(4) 0.3935(5) 0.062(2) Uani 1 1 d .
N9 N 0.1711(5) 0.5865(4) 0.3607(4) 0.048(2) Uani 1 1 d .
N10 N 0.1236(5) 0.4977(4) 0.2932(4) 0.054(2) Uani 1 1 d .
N11 N 0.0347(6) 0.3659(4) 0.2936(5) 0.063(2) Uani 1 1 d .
N12 N -0.0638(5) 0.4920(4) 0.2523(4) 0.061(2) Uani 1 1 d .
N13 N 0.0264(7) 0.5403(5) 0.1618(5) 0.079(3) Uani 1 1 d .
N14 N 0.1723(6) 0.7346(4) 0.3256(4) 0.064(2) Uani 1 1 d .
N15 N 0.0910(4) 0.7008(4) 0.4312(5) 0.051(2) Uani 1 1 d .
N16 N -0.0290(5) 0.7333(4) 0.4567(5) 0.056(2) Uani 1 1 d .
N17 N -0.1925(5) 0.6853(4) 0.4814(4) 0.053(2) Uani 1 1 d .
N18 N -0.2461(5) 0.6035(4) 0.4067(4) 0.053(2) Uani 1 1 d .
N19 N -0.2715(7) 0.9111(5) 0.4359(6) 0.094(3) Uani 1 1 d .
O1 O -0.1709(6) 0.8420(4) 0.4785(5) 0.087(3) Uani 1 1 d .
Br1 Br 0.37897(10) 0.47143(9) 0.77503(9) 0.1191(6) Uani 1 1 d .
Br2 Br 0.07797(10) 0.38178(8) 0.12717(9) 0.1156(6) Uani 1 1 d .
O1W O 0.0000 0.5000 0.5000 0.45(3) Uiso 1 2 d S
H1WA H -0.0029 0.4592 0.5157 0.679 Uiso 0.50 1 d PR
H1WB H -0.0297 0.5035 0.4607 0.679 Uiso 0.50 1 d PR
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
N3 Ni1 N14 98.4(3) . .
N4 Ni1 N3 79.0(3) . .
N4 Ni1 N8 90.8(3) . .
N4 Ni1 N9 94.5(3) . .
N4 Ni1 N14 172.8(3) . .
N8 Ni1 N3 97.3(3) . .
N8 Ni1 N14 96.3(3) . .
N9 Ni1 N3 172.7(3) . .
N9 Ni1 N8 79.5(3) . .
N9 Ni1 N14 88.5(3) . .
N15 Ni1 N3 89.2(3) . .
N15 Ni1 N4 94.3(3) . .
N15 Ni1 N8 172.4(4) . .
N15 Ni1 N9 94.5(3) . .
N15 Ni1 N14 78.9(3) . .
N10 Ni2 N11 93.7(4) . .
N10 Ni2 N12 103.2(3) . .
N10 Ni2 N13 89.5(3) . .
N10 Ni2 Br2 119.1(2) . .
N11 Ni2 N13 172.4(4) . .
N11 Ni2 Br2 95.3(2) . .
N12 Ni2 N11 94.8(3) . .
N12 Ni2 N13 77.7(4) . .
N12 Ni2 Br2 135.6(3) . .
N13 Ni2 Br2 89.2(3) . .
N1 Ni3 N2 79.3(3) . .
N1 Ni3 N17 96.8(3) . .
N1 Ni3 O1 147.5(3) . .
N2 Ni3 O1 85.7(3) . .
N16 Ni3 N1 105.0(3) . .
N16 Ni3 N2 91.4(3) . .
N16 Ni3 N17 95.5(3) . .
N16 Ni3 O1 104.0(3) . .
N17 Ni3 N2 172.8(3) . .
N17 Ni3 O1 94.6(3) . .
N5 Ni4 N6 94.0(3) . .
N5 Ni4 N7 87.1(3) . .
N5 Ni4 N18 101.6(3) . 3_566
N5 Ni4 Br1 122.1(2) . .
N6 Ni4 N7 174.1(3) . .
N6 Ni4 Br1 95.9(2) . .
N7 Ni4 Br1 88.4(3) . .
N18 Ni4 N6 96.5(3) 3_566 .
N18 Ni4 N7 77.6(3) 3_566 .
N18 Ni4 Br1 133.4(2) 3_566 .
C3 C2 C1 128.8(10) . .
N11 C2 C1 125.7(10) 3_566 .
N11 C2 C3 105.5(10) 3_566 .
C2 C3 C5 133.4(10) . .
N1 C3 C2 111.1(9) . .
N1 C3 C5 115.5(10) . .
N1 C4 N11 114.7(10) . 3_566
N2 C5 C3 117.6(10) . .
N2 C6 C7 113.2(7) . .
C8 C7 C6 121.4(10) . .
C8 C7 C12 118.4(10) . .
C12 C7 C6 120.1(10) . .
C7 C8 C9 121.0(10) . .
C8 C9 C13 118.9(10) . .
C10 C9 C8 118.9(10) . .
C10 C9 C13 122.1(10) . .
C11 C10 C9 121.2(11) . .
C10 C11 C12 121.1(11) . .
C11 C12 C7 119.4(11) . .
N3 C13 C9 111.9(8) . .
N3 C14 C15 120.8(10) . .
C16 C15 C14 135.0(10) . .
C16 C15 N4 109.8(8) . .
N4 C15 C14 114.9(9) . .
C15 C16 C18 129.1(9) . .
C15 C16 N5 108.0(9) . .
N5 C16 C18 122.9(9) . .
N4 C17 N5 114.8(8) . .
N6 C19 N12 115.7(9) . 3_566
C36 C20 C21 130.3(10) 3_566 .
N6 C20 C21 121.9(10) . .
N6 C20 C36 107.9(8) . 3_566
N7 C22 C52 115.3(10) . 3_566
N7 C23 C24 114.7(9) . .
C25 C24 C23 120.0(11) . .
C29 C24 C23 118.4(13) . .
C29 C24 C25 121.5(12) . .
C24 C25 C26 120.1(12) . .
C25 C26 C30 119.6(12) . .
C27 C26 C25 117.1(13) . .
C27 C26 C30 123.2(13) . .
C28 C27 C26 120.9(12) . .
C29 C28 C27 121.7(12) . .
C28 C29 C24 118.8(14) . .
N8 C30 C26 113.8(9) . .
N8 C31 C32 118.9(9) . .
C34 C32 C31 135.0(9) . .
N9 C32 C31 116.7(9) . .
N9 C32 C34 108.1(9) . .
N9 C33 N10 114.4(8) . .
C32 C34 C35 127.6(11) . .
N10 C34 C32 109.3(8) . .
N10 C34 C35 122.9(10) . .
C20 C36 C37 132.2(10) 3_566 .
N12 C36 C20 110.0(9) . 3_566
N12 C36 C37 117.8(9) . .
N13 C37 C36 115.6(10) . .
N13 C38 C39 113.2(10) . .
C40 C39 C38 122.7(11) . .
C44 C39 C38 120.7(13) . .
C44 C39 C40 116.6(13) . .
C41 C40 C39 124.1(12) . .
C40 C41 C42 116.3(12) . .
C40 C41 C45 121.5(11) . .
C42 C41 C45 122.2(12) . .
C41 C42 C43 120.5(14) . .
C44 C43 C42 122.4(13) . .
C43 C44 C39 120.0(14) . .
N14 C45 C41 113.8(8) . .
N14 C46 C47 119.3(10) . .
C48 C47 C46 135.6(10) . .
C48 C47 N15 108.7(8) . .
N15 C47 C46 115.5(9) . .
C47 C48 C50 127.9(9) . .
C47 C48 N16 109.6(8) . .
N16 C48 C50 122.5(9) . .
N16 C49 N15 115.2(9) . .
N17 C51 N18 115.8(8) . .
C53 C52 C22 133.2(10) . 3_566
N18 C52 C22 117.3(10) . 3_566
N18 C52 C53 109.5(9) . .
C52 C53 C54 130.4(10) . .
N17 C53 C52 107.5(9) . .
N17 C53 C54 121.9(10) . .
O1 C55 N19 126.1(14) . .
C3 N1 Ni3 114.4(7) . .
C4 N1 Ni3 142.3(8) . .
C4 N1 C3 103.3(9) . .
C5 N2 Ni3 113.2(7) . .
C5 N2 C6 117.7(9) . .
C6 N2 Ni3 129.1(7) . .
C13 N3 Ni1 130.0(8) . .
C14 N3 Ni1 111.1(7) . .
C14 N3 C13 118.5(9) . .
C15 N4 Ni1 114.1(6) . .
C17 N4 Ni1 142.4(7) . .
C17 N4 C15 103.4(8) . .
C16 N5 Ni4 129.0(7) . .
C17 N5 Ni4 125.8(6) . .
C17 N5 C16 103.9(8) . .
C19 N6 Ni4 126.0(7) . .
C19 N6 C20 104.2(8) . .
C20 N6 Ni4 129.7(7) . .
C22 N7 Ni4 113.7(7) . .
C22 N7 C23 118.1(10) . .
C23 N7 Ni4 128.2(8) . .
C30 N8 Ni1 127.9(7) . .
C31 N8 Ni1 111.6(7) . .
C31 N8 C30 120.2(9) . .
C32 N9 Ni1 113.2(6) . .
C33 N9 Ni1 141.8(6) . .
C33 N9 C32 104.9(7) . .
C33 N10 Ni2 122.5(7) . .
C34 N10 Ni2 132.1(7) . .
C34 N10 C33 103.3(8) . .
C2 N11 Ni2 129.7(8) 3_566 .
C4 N11 Ni2 124.9(7) 3_566 .
C4 N11 C2 105.4(9) 3_566 3_566
C19 N12 Ni2 142.6(7) 3_566 .
C36 N12 Ni2 115.2(7) . .
C36 N12 C19 102.2(8) . 3_566
C37 N13 Ni2 113.7(7) . .
C37 N13 C38 117.2(10) . .
C38 N13 Ni2 129.1(8) . .
C45 N14 Ni1 127.8(8) . .
C46 N14 Ni1 111.5(7) . .
C46 N14 C45 120.6(10) . .
C47 N15 Ni1 114.7(6) . .
C49 N15 Ni1 142.3(7) . .
C49 N15 C47 102.7(7) . .
C48 N16 Ni3 132.5(7) . .
C49 N16 Ni3 122.3(7) . .
C49 N16 C48 103.8(8) . .
C51 N17 Ni3 124.4(7) . .
C51 N17 C53 104.6(8) . .
C53 N17 Ni3 131.0(7) . .
C51 N18 Ni4 141.3(7) . 3_566
C51 N18 C52 102.6(8) . .
C52 N18 Ni4 116.1(7) . 3_566
C55 N19 C56 122.2(13) . .
C55 N19 C57 122.7(13) . .
C57 N19 C56 114.7(12) . .
C55 O1 Ni3 132.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 2.170(8) .
Ni1 N4 2.052(8) .
Ni1 N8 2.125(8) .
Ni1 N9 2.056(7) .
Ni1 N14 2.167(8) .
Ni1 N15 2.036(7) .
Ni2 N10 1.999(9) .
Ni2 N11 2.056(8) .
Ni2 N12 2.016(9) .
Ni2 N13 2.164(10) .
Ni2 Br2 2.5016(19) .
Ni3 N1 2.022(8) .
Ni3 N2 2.110(8) .
Ni3 N16 2.008(8) .
Ni3 N17 2.044(8) .
Ni3 O1 2.116(8) .
Ni4 N5 2.000(8) .
Ni4 N6 2.055(8) .
Ni4 N7 2.200(9) .
Ni4 N18 2.008(8) 3_566
Ni4 Br1 2.497(2) .
C1 C2 1.530(16) .
C2 C3 1.389(14) .
C2 N11 1.365(12) 3_566
C3 C5 1.472(13) .
C3 N1 1.342(12) .
C4 N1 1.325(12) .
C4 N11 1.332(13) 3_566
C5 N2 1.266(12) .
C6 C7 1.518(13) .
C6 N2 1.459(11) .
C7 C8 1.383(13) .
C7 C12 1.381(14) .
C8 C9 1.389(14) .
C9 C10 1.354(15) .
C9 C13 1.548(15) .
C10 C11 1.338(15) .
C11 C12 1.388(15) .
C13 N3 1.466(11) .
C14 C15 1.452(13) .
C14 N3 1.271(12) .
C15 C16 1.344(13) .
C15 N4 1.377(11) .
C16 C18 1.494(15) .
C16 N5 1.358(11) .
C17 N4 1.296(11) .
C17 N5 1.351(11) .
C19 N6 1.322(11) .
C19 N12 1.363(11) 3_566
C20 C21 1.504(14) .
C20 C36 1.387(13) 3_566
C20 N6 1.371(12) .
C22 C52 1.457(14) 3_566
C22 N7 1.295(14) .
C23 C24 1.536(16) .
C23 N7 1.468(13) .
C24 C25 1.369(16) .
C24 C29 1.373(16) .
C25 C26 1.401(16) .
C26 C27 1.391(17) .
C26 C30 1.513(17) .
C27 C28 1.370(17) .
C28 C29 1.341(17) .
C30 N8 1.445(14) .
C31 C32 1.423(14) .
C31 N8 1.316(12) .
C32 C34 1.366(13) .
C32 N9 1.365(11) .
C33 N9 1.301(11) .
C33 N10 1.359(11) .
C34 C35 1.485(14) .
C34 N10 1.348(12) .
C36 C20 1.387(13) 3_566
C36 C37 1.426(13) .
C36 N12 1.364(11) .
C37 N13 1.304(13) .
C38 C39 1.521(17) .
C38 N13 1.483(13) .
C39 C40 1.426(17) .
C39 C44 1.379(17) .
C40 C41 1.370(16) .
C41 C42 1.376(15) .
C41 C45 1.513(15) .
C42 C43 1.396(18) .
C43 C44 1.340(19) .
C45 N14 1.429(12) .
C46 C47 1.435(13) .
C46 N14 1.301(13) .
C47 C48 1.332(12) .
C47 N15 1.386(11) .
C48 C50 1.520(14) .
C48 N16 1.350(12) .
C49 N15 1.320(11) .
C49 N16 1.322(11) .
C51 N17 1.327(11) .
C51 N18 1.322(11) .
C52 C22 1.457(14) 3_566
C52 C53 1.380(14) .
C52 N18 1.370(11) .
C53 C54 1.474(14) .
C53 N17 1.352(11) .
C55 N19 1.319(14) .
C55 O1 1.177(13) .
C56 N19 1.449(17) .
C57 N19 1.420(16) .
N11 C2 1.365(12) 3_566
N11 C4 1.332(13) 3_566
N12 C19 1.363(11) 3_566
N18 Ni4 2.008(8) 3_566
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 -0.027 0.607 0.266 18 1 ' '
2 0.026 0.393 0.734 18 1 ' '
3 0.082 0.746 0.439 10 1 ' '
4 0.418 0.246 0.061 10 1 ' '
5 0.473 0.893 0.766 18 1 ' '
6 0.526 0.107 0.234 18 1 ' '
7 0.582 0.754 0.939 10 1 ' '
8 0.918 0.254 0.561 10 1 ' '
