#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/44/4344411.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_4344411
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_sum            'C108 H110 N48 Ni8 O'
_chemical_formula_weight         2566.12
_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                 104.6962(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.8329(5)
_cell_length_b                   15.4737(2)
_cell_length_c                   28.7565(5)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5810
_cell_measurement_theta_min      3.4070
_cell_volume                     12840.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26469
_diffrn_reflns_theta_full        74.29
_diffrn_reflns_theta_max         74.29
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        50
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5304
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         12723
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1029P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                9185
_reflns_number_total             12723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01844_si_002.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 4344404--4344414.cif.'
_cod_original_cell_volume        12840.5(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4344411
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.00921(11) 0.75903(17) 1.05231(10) 0.0589(6) Uani 1 1 d . . .
H1 H 0.9793 0.7370 1.0422 0.071 Uiso 1 1 calc R . .
C2 C 1.10891(14) 0.8678(2) 1.03137(14) 0.0813(9) Uani 1 1 d . . .
H2A H 1.1170 0.8325 1.0073 0.122 Uiso 1 1 calc R . .
H2B H 1.1361 0.8785 1.0569 0.122 Uiso 1 1 calc R . .
H2C H 1.0964 0.9218 1.0173 0.122 Uiso 1 1 calc R . .
C3 C 1.07347(11) 0.82213(17) 1.05092(11) 0.0622(7) Uani 1 1 d . . .
C4 C 1.07646(11) 0.79179(18) 1.09678(11) 0.0626(7) Uani 1 1 d . . .
C5 C 1.11111(12) 0.7951(2) 1.14137(12) 0.0695(7) Uani 1 1 d . . .
H5 H 1.1397 0.8211 1.1434 0.083 Uiso 1 1 calc R . .
C6 C 1.13718(15) 0.7627(3) 1.22435(13) 0.0890(10) Uani 1 1 d . . .
H6A H 1.1227 0.7769 1.2500 0.107 Uiso 1 1 calc R . .
H6B H 1.1594 0.8078 1.2231 0.107 Uiso 1 1 calc R . .
C7 C 1.16229(14) 0.6790(3) 1.23591(13) 0.0851(10) Uani 1 1 d . . .
C8 C 1.16059(16) 0.6321(3) 1.27704(14) 0.0994(13) Uani 1 1 d . . .
H8 H 1.1434 0.6535 1.2973 0.119 Uiso 1 1 calc R . .
C9 C 1.18406(17) 0.5542(3) 1.28834(14) 0.0982(12) Uani 1 1 d . . .
H9 H 1.1823 0.5239 1.3157 0.118 Uiso 1 1 calc R . .
C10 C 1.21004(15) 0.5221(3) 1.25862(14) 0.0913(11) Uani 1 1 d . . .
H10 H 1.2259 0.4701 1.2662 0.110 Uiso 1 1 calc R . .
C11 C 1.21267(13) 0.5667(3) 1.21762(13) 0.0876(10) Uani 1 1 d . . .
C12 C 1.18906(14) 0.6449(3) 1.20722(13) 0.0858(10) Uani 1 1 d . . .
H12 H 1.1913 0.6754 1.1800 0.103 Uiso 1 1 calc R . .
C13 C 1.24136(14) 0.5331(3) 1.18495(14) 0.0944(11) Uani 1 1 d . . .
H13A H 1.2652 0.5750 1.1836 0.113 Uiso 1 1 calc R . .
H13B H 1.2565 0.4798 1.1981 0.113 Uiso 1 1 calc R . .
C14 C 1.21417(11) 0.5712(2) 1.10371(13) 0.0752(8) Uani 1 1 d . . .
H14 H 1.2343 0.6180 1.1103 0.090 Uiso 1 1 calc R . .
C15 C 1.18424(10) 0.5591(2) 1.05624(12) 0.0659(7) Uani 1 1 d . . .
C16 C 1.17979(11) 0.5983(2) 1.01240(12) 0.0677(7) Uani 1 1 d . . .
C17 C 1.20310(15) 0.6780(3) 1.00010(16) 0.0907(11) Uani 1 1 d . . .
H17A H 1.2249 0.6621 0.9821 0.136 Uiso 1 1 calc R . .
H17B H 1.2191 0.7067 1.0292 0.136 Uiso 1 1 calc R . .
H17C H 1.1802 0.7162 0.9812 0.136 Uiso 1 1 calc R . .
C18 C 1.13533(10) 0.48672(18) 1.00399(11) 0.0594(6) Uani 1 1 d . . .
H18 H 1.1138 0.4449 0.9898 0.071 Uiso 1 1 calc R . .
C19 C 1.06947(11) 0.68191(18) 0.93863(11) 0.0619(7) Uani 1 1 d . . .
H19 H 1.0815 0.6653 0.9705 0.074 Uiso 1 1 calc R . .
C20 C 1.05709(12) 0.6868(2) 0.86134(12) 0.0684(7) Uani 1 1 d . . .
C21 C 1.06054(19) 0.6638(3) 0.81254(14) 0.1055(14) Uani 1 1 d . . .
H21A H 1.0922 0.6684 0.8110 0.158 Uiso 1 1 calc R . .
H21B H 1.0417 0.7025 0.7896 0.158 Uiso 1 1 calc R . .
H21C H 1.0499 0.6055 0.8053 0.158 Uiso 1 1 calc R . .
C22 C 1.02945(11) 0.74661(19) 0.87602(11) 0.0644(7) Uani 1 1 d . . .
C23 C 0.99760(13) 0.8100(2) 0.85199(12) 0.0704(8) Uani 1 1 d . . .
H23 H 0.9903 0.8155 0.8187 0.085 Uiso 1 1 calc R . .
C24 C 0.94608(15) 0.9261(2) 0.85392(14) 0.0829(10) Uani 1 1 d . . .
H24A H 0.9511 0.9379 0.8225 0.099 Uiso 1 1 calc R . .
H24B H 0.9522 0.9790 0.8726 0.099 Uiso 1 1 calc R . .
C25 C 0.89647(14) 0.9011(2) 0.84786(13) 0.0789(10) Uani 1 1 d . . .
C26 C 0.86601(18) 0.9615(3) 0.85821(18) 0.1014(14) Uani 1 1 d . . .
H26 H 0.8772 1.0152 0.8704 0.122 Uiso 1 1 calc R . .
C27 C 0.80258(17) 0.8653(3) 0.83160(19) 0.1034(14) Uani 1 1 d . . .
H27 H 0.7710 0.8538 0.8257 0.124 Uiso 1 1 calc R . .
C28 C 0.83222(14) 0.8032(2) 0.82091(14) 0.0815(10) Uani 1 1 d . . .
C29 C 0.87862(14) 0.8227(2) 0.82931(13) 0.0790(9) Uani 1 1 d . . .
H29 H 0.8986 0.7815 0.8222 0.095 Uiso 1 1 calc R . .
C30 C 0.81210(14) 0.7195(3) 0.79799(16) 0.0909(11) Uani 1 1 d . . .
H30A H 0.7802 0.7152 0.7999 0.109 Uiso 1 1 calc R . .
H30B H 0.8120 0.7206 0.7642 0.109 Uiso 1 1 calc R . .
C31 C 0.86688(12) 0.6081(2) 0.80037(12) 0.0729(8) Uani 1 1 d . . .
H31 H 0.8709 0.6305 0.7717 0.087 Uiso 1 1 calc R . .
C32 C 0.89341(11) 0.53547(19) 0.82234(11) 0.0647(7) Uani 1 1 d . . .
C33 C 0.91097(10) 0.43628(18) 0.87506(10) 0.0590(6) Uani 1 1 d . . .
H33 H 0.9126 0.4035 0.9026 0.071 Uiso 1 1 calc R . .
C34 C 0.92247(11) 0.4787(2) 0.80772(12) 0.0667(7) Uani 1 1 d . . .
C35 C 0.94151(16) 0.4805(3) 0.76435(15) 0.0952(12) Uani 1 1 d . . .
H35A H 0.9739 0.4944 0.7739 0.143 Uiso 1 1 calc R . .
H35B H 0.9254 0.5235 0.7422 0.143 Uiso 1 1 calc R . .
H35C H 0.9374 0.4249 0.7491 0.143 Uiso 1 1 calc R . .
C36 C 0.93013(10) 0.69481(17) 0.92724(11) 0.0599(6) Uani 1 1 d . . .
H36 H 0.9516 0.6614 0.9168 0.072 Uiso 1 1 calc R . .
C37 C 0.90110(12) 0.79853(19) 0.96010(11) 0.0654(7) Uani 1 1 d . . .
C38 C 0.89758(16) 0.8810(2) 0.98618(16) 0.0916(11) Uani 1 1 d . . .
H38A H 0.9244 0.8872 1.0127 0.137 Uiso 1 1 calc R . .
H38B H 0.8702 0.8798 0.9979 0.137 Uiso 1 1 calc R . .
H38C H 0.8959 0.9289 0.9646 0.137 Uiso 1 1 calc R . .
C39 C 0.86747(11) 0.73805(19) 0.94182(11) 0.0639(7) Uani 1 1 d . . .
C40 C 0.81845(12) 0.7341(2) 0.93657(13) 0.0716(8) Uani 1 1 d . . .
H40 H 0.8037 0.7760 0.9505 0.086 Uiso 1 1 calc R . .
C41 C 0.74578(12) 0.6660(3) 0.91038(16) 0.0914(11) Uani 1 1 d . . .
H41A H 0.7291 0.6489 0.8782 0.110 Uiso 1 1 calc R . .
H41B H 0.7346 0.7226 0.9166 0.110 Uiso 1 1 calc R . .
C42 C 0.73550(12) 0.6019(3) 0.94616(15) 0.0837(10) Uani 1 1 d . . .
C43 C 0.70217(14) 0.5393(4) 0.93151(18) 0.1089(15) Uani 1 1 d . . .
H43 H 0.6867 0.5346 0.8992 0.131 Uiso 1 1 calc R . .
C44 C 0.69156(17) 0.4834(4) 0.9646(2) 0.1212(18) Uani 1 1 d . . .
H44 H 0.6684 0.4423 0.9545 0.145 Uiso 1 1 calc R . .
C45 C 0.71461(14) 0.4878(3) 1.01206(17) 0.0995(13) Uani 1 1 d . . .
H45 H 0.7075 0.4490 1.0338 0.119 Uiso 1 1 calc R . .
C46 C 0.74805(11) 0.5488(3) 1.02783(14) 0.0785(9) Uani 1 1 d . . .
C47 C 0.75833(12) 0.6055(3) 0.99441(14) 0.0788(9) Uani 1 1 d . . .
H47 H 0.7812 0.6471 1.0048 0.095 Uiso 1 1 calc R . .
C48 C 0.77135(12) 0.5562(3) 1.08076(14) 0.0796(9) Uani 1 1 d . . .
H48A H 0.7610 0.6090 1.0929 0.095 Uiso 1 1 calc R . .
H48B H 0.7615 0.5081 1.0974 0.095 Uiso 1 1 calc R . .
C49 C 0.84411(11) 0.6279(2) 1.10276(12) 0.0690(8) Uani 1 1 d . . .
H49 H 0.8282 0.6795 1.1030 0.083 Uiso 1 1 calc R . .
C50 C 0.89322(11) 0.62658(19) 1.11429(11) 0.0637(7) Uani 1 1 d . . .
C51 C 0.92725(11) 0.68740(19) 1.12981(11) 0.0651(7) Uani 1 1 d . . .
C52 C 0.92319(16) 0.7823(2) 1.13777(17) 0.0926(11) Uani 1 1 d . . .
H52A H 0.9236 0.7926 1.1708 0.139 Uiso 1 1 calc R . .
H52B H 0.8946 0.8033 1.1174 0.139 Uiso 1 1 calc R . .
H52C H 0.9487 0.8119 1.1302 0.139 Uiso 1 1 calc R . .
C53 C 0.95897(10) 0.56350(17) 1.12700(11) 0.0605(6) Uani 1 1 d . . .
H53 H 0.9816 0.5213 1.1290 0.073 Uiso 1 1 calc R . .
C72 C 0.81996(18) 0.9438(3) 0.8509(2) 0.1129(16) Uani 1 1 d . . .
H72 H 0.8003 0.9846 0.8590 0.135 Uiso 1 1 calc R . .
N1 N 1.02843(12) 0.7295(2) 1.22875(11) 0.0928(10) Uani 1 1 d . . .
N2 N 1.0000 0.7274(3) 1.2500 0.0743(10) Uani 1 2 d S . .
N3 N 1.03543(9) 0.75132(15) 1.09710(9) 0.0615(6) Uani 1 1 d . . .
N4 N 1.03038(9) 0.80203(14) 1.02298(9) 0.0610(6) Uani 1 1 d . . .
N5 N 1.10161(10) 0.76127(18) 1.17855(9) 0.0720(6) Uani 1 1 d . . .
N6 N 1.21258(9) 0.5172(2) 1.13621(10) 0.0749(7) Uani 1 1 d . . .
N7 N 1.15532(8) 0.48838(15) 1.05011(9) 0.0602(5) Uani 1 1 d . . .
N8 N 1.14888(8) 0.55138(15) 0.97889(9) 0.0602(5) Uani 1 1 d . A .
N9 N 1.17468(14) 0.6269(2) 0.87852(16) 0.1065(12) Uani 0.543(5) 1 d PDU A 1
N10 N 1.1782(3) 0.6995(5) 0.8771(4) 0.130(2) Uani 0.543(5) 1 d PDU A 1
N11 N 1.1774(5) 0.7783(7) 0.8727(6) 0.206(5) Uani 0.543(5) 1 d PDU A 1
N9A N 1.17468(14) 0.6269(2) 0.87852(16) 0.1065(12) Uani 0.457(5) 1 d PDU A 2
N10A N 1.2093(4) 0.6438(7) 0.8734(4) 0.130(2) Uani 0.457(5) 1 d PDU A 2
N11A N 1.2517(5) 0.6563(9) 0.8716(8) 0.206(5) Uani 0.457(5) 1 d PDU A 2
N12 N 1.08287(9) 0.64615(16) 0.90115(10) 0.0654(6) Uani 1 1 d . A .
N13 N 1.03773(9) 0.74255(14) 0.92523(9) 0.0599(5) Uani 1 1 d . . .
N14 N 0.99685(13) 0.96062(16) 0.96500(11) 0.0836(8) Uani 1 1 d . . .
N15 N 1.0000 1.0000 1.0000 0.0655(9) Uani 1 2 d S . .
N16 N 0.97907(10) 0.85963(16) 0.87780(10) 0.0680(6) Uani 1 1 d . . .
N17 N 0.83755(9) 0.64234(18) 0.82045(10) 0.0713(6) Uani 1 1 d . . .
N18 N 0.88622(8) 0.50755(15) 0.86511(9) 0.0598(5) Uani 1 1 d . . .
N19 N 0.93377(9) 0.41521(15) 0.84152(9) 0.0625(6) Uani 1 1 d . . .
N20 N 0.94102(9) 0.77118(14) 0.95023(9) 0.0613(6) Uani 1 1 d . . .
N21 N 0.88649(8) 0.67193(15) 0.92102(9) 0.0613(5) Uani 1 1 d . . .
N22 N 0.79544(9) 0.6721(2) 0.91256(11) 0.0745(7) Uani 1 1 d . . .
N23 N 0.82204(9) 0.55662(19) 1.09207(10) 0.0703(6) Uani 1 1 d . . .
N24 N 0.91389(9) 0.54658(15) 1.11284(9) 0.0610(5) Uani 1 1 d . . .
N25 N 0.96914(9) 0.64672(15) 1.13823(9) 0.0616(5) Uani 1 1 d . . .
Ni1 Ni 1.034906(18) 0.69783(3) 1.160781(17) 0.06060(14) Uani 1 1 d . . .
Ni2 Ni 0.839580(17) 0.58087(3) 0.888589(19) 0.06308(15) Uani 1 1 d . . .
Ni3 Ni 1.000993(18) 0.83043(3) 0.952216(17) 0.05759(14) Uani 1 1 d . . .
Ni4 Ni 1.132613(17) 0.55258(3) 0.906908(18) 0.06160(14) Uani 1 1 d . . .
O1W O 1.0000 0.5000 1.0000 0.392(10) Uiso 1 2 d S . .
H1WA H 0.9870 0.4685 1.0169 0.588 Uiso 0.50 1 d PR . .
H1WB H 0.9842 0.4991 0.9709 0.588 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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 C1 N4 113.3(3) . .
N4 C3 C4 107.9(2) . .
N4 C3 C2 122.4(3) . .
C4 C3 C2 129.7(3) . .
N3 C4 C3 108.6(3) . .
N3 C4 C5 116.9(3) . .
C3 C4 C5 134.5(3) . .
N5 C5 C4 118.0(3) . .
N5 C6 C7 113.3(3) . .
C12 C7 C8 117.0(4) . .
C12 C7 C6 122.0(4) . .
C8 C7 C6 121.0(4) . .
C9 C8 C7 121.5(4) . .
C8 C9 C10 119.7(4) . .
C11 C10 C9 120.5(4) . .
C10 C11 C12 118.7(4) . .
C10 C11 C13 121.3(4) . .
C12 C11 C13 119.9(4) . .
C11 C12 C7 122.5(4) . .
N6 C13 C11 111.4(3) . .
N6 C14 C15 118.9(3) . .
C16 C15 N7 108.8(3) . .
C16 C15 C14 134.7(3) . .
N7 C15 C14 116.3(3) . .
N8 C16 C15 107.7(3) . .
N8 C16 C17 122.8(3) . .
C15 C16 C17 129.5(3) . .
N7 C18 N8 113.9(3) . .
N13 C19 N12 113.1(3) . .
N12 C20 C22 107.9(3) . .
N12 C20 C21 121.8(3) . .
C22 C20 C21 130.2(3) . .
C20 C22 N13 108.7(3) . .
C20 C22 C23 134.1(3) . .
N13 C22 C23 117.2(3) . .
N16 C23 C22 117.7(3) . .
N16 C24 C25 113.5(3) . .
C26 C25 C29 117.8(4) . .
C26 C25 C24 118.9(4) . .
C29 C25 C24 123.1(3) . .
C72 C26 C25 121.4(5) . .
C28 C27 C72 120.1(4) . .
C29 C28 C27 118.5(4) . .
C29 C28 C30 122.4(3) . .
C27 C28 C30 119.0(4) . .
C28 C29 C25 122.2(3) . .
N17 C30 C28 113.6(3) . .
N17 C31 C32 119.5(3) . .
N18 C32 C34 109.1(3) . .
N18 C32 C31 116.8(3) . .
C34 C32 C31 133.7(3) . .
N18 C33 N19 113.7(2) . .
N19 C34 C32 107.7(2) . .
N19 C34 C35 122.1(3) . .
C32 C34 C35 130.2(3) . .
N21 C36 N20 114.1(2) . .
N20 C37 C39 107.5(3) . .
N20 C37 C38 123.1(3) . .
C39 C37 C38 129.4(3) . .
C37 C39 N21 109.3(3) . .
C37 C39 C40 134.1(3) . .
N21 C39 C40 116.4(3) . .
N22 C40 C39 119.0(3) . .
N22 C41 C42 112.9(3) . .
C47 C42 C43 118.0(4) . .
C47 C42 C41 121.5(4) . .
C43 C42 C41 120.5(4) . .
C44 C43 C42 120.3(5) . .
C45 C44 C43 120.8(5) . .
C46 C45 C44 120.5(4) . .
C45 C46 C47 118.5(4) . .
C45 C46 C48 119.9(4) . .
C47 C46 C48 121.5(4) . .
C42 C47 C46 121.9(4) . .
N23 C48 C46 114.2(2) . .
N23 C49 C50 118.8(3) . .
C51 C50 N24 108.9(3) . .
C51 C50 C49 134.5(3) . .
N24 C50 C49 116.5(3) . .
N25 C51 C50 108.0(3) . .
N25 C51 C52 122.1(3) . .
C50 C51 C52 129.8(3) . .
N24 C53 N25 114.3(2) . .
C26 C72 C27 119.9(4) . .
N2 N1 Ni1 138.0(3) . .
N1 N2 N1 176.9(6) 2_757 .
C1 N3 C4 104.9(2) . .
C1 N3 Ni1 141.1(2) . .
C4 N3 Ni1 113.9(2) . .
C1 N4 C3 105.3(2) . .
C1 N4 Ni3 125.2(2) . .
C3 N4 Ni3 129.51(18) . .
C5 N5 C6 118.6(3) . .
C5 N5 Ni1 111.9(2) . .
C6 N5 Ni1 129.2(2) . .
C14 N6 C13 118.2(3) . .
C14 N6 Ni2 112.3(2) . 5_767
C13 N6 Ni2 129.2(3) . 5_767
C18 N7 C15 104.8(2) . .
C18 N7 Ni2 141.4(2) . 5_767
C15 N7 Ni2 113.6(2) . 5_767
C18 N8 C16 104.9(3) . .
C18 N8 Ni4 122.1(2) . .
C16 N8 Ni4 132.01(19) . .
N10 N9 Ni4 130.8(5) . .
N9 N10 N11 173.2(13) . .
C19 N12 C20 105.2(2) . .
C19 N12 Ni4 125.2(2) . .
C20 N12 Ni4 129.61(19) . .
C19 N13 C22 105.1(2) . .
C19 N13 Ni3 141.8(2) . .
C22 N13 Ni3 113.04(19) . .
N15 N14 Ni3 132.4(2) . .
N14 N15 N14 180.000(2) . 5_777
C23 N16 C24 118.9(3) . .
C23 N16 Ni3 112.8(2) . .
C24 N16 Ni3 128.3(2) . .
C31 N17 C30 118.2(3) . .
C31 N17 Ni2 111.2(2) . .
C30 N17 Ni2 130.2(2) . .
C33 N18 C32 104.6(2) . .
C33 N18 Ni2 141.79(19) . .
C32 N18 Ni2 113.39(19) . .
C33 N19 C34 104.9(2) . .
C33 N19 Ni1 124.06(19) . 5_767
C34 N19 Ni1 130.0(2) . 5_767
C36 N20 C37 105.0(3) . .
C36 N20 Ni3 121.13(18) . .
C37 N20 Ni3 132.6(2) . .
C36 N21 C39 104.1(3) . .
C36 N21 Ni2 142.06(19) . .
C39 N21 Ni2 113.7(2) . .
C40 N22 C41 118.0(3) . .
C40 N22 Ni2 112.1(2) . .
C41 N22 Ni2 129.4(3) . .
C49 N23 C48 119.8(3) . .
C49 N23 Ni4 112.8(2) . 5_767
C48 N23 Ni4 127.4(2) . 5_767
C53 N24 C50 103.8(2) . .
C53 N24 Ni4 142.54(19) . 5_767
C50 N24 Ni4 113.7(2) . 5_767
C53 N25 C51 105.0(3) . .
C53 N25 Ni1 125.6(2) . .
C51 N25 Ni1 129.4(2) . .
N19 Ni1 N3 102.63(10) 5_767 .
N19 Ni1 N25 94.00(10) 5_767 .
N3 Ni1 N25 95.62(10) . .
N19 Ni1 N1 113.33(13) 5_767 .
N3 Ni1 N1 141.74(13) . .
N25 Ni1 N1 94.50(12) . .
N19 Ni1 N5 89.72(11) 5_767 .
N3 Ni1 N5 78.99(10) . .
N25 Ni1 N5 174.03(11) . .
N1 Ni1 N5 88.29(12) . .
N7 Ni2 N21 94.36(10) 5_767 .
N7 Ni2 N18 94.96(9) 5_767 .
N21 Ni2 N18 95.12(9) . .
N7 Ni2 N22 89.16(10) 5_767 .
N21 Ni2 N22 78.78(11) . .
N18 Ni2 N22 172.90(11) . .
N7 Ni2 N17 173.66(10) 5_767 .
N21 Ni2 N17 88.20(11) . .
N18 Ni2 N17 79.02(10) . .
N22 Ni2 N17 97.03(10) . .
N7 Ni2 N6 78.79(11) 5_767 5_767
N21 Ni2 N6 171.96(10) . 5_767
N18 Ni2 N6 89.71(10) . 5_767
N22 Ni2 N6 96.78(11) . 5_767
N17 Ni2 N6 99.05(11) . 5_767
N20 Ni3 N13 104.42(10) . .
N20 Ni3 N4 94.84(10) . .
N13 Ni3 N4 95.74(10) . .
N20 Ni3 N14 111.13(12) . .
N13 Ni3 N14 142.24(12) . .
N4 Ni3 N14 93.58(11) . .
N20 Ni3 N16 91.39(11) . .
N13 Ni3 N16 79.30(10) . .
N4 Ni3 N16 172.86(10) . .
N14 Ni3 N16 87.40(11) . .
N8 Ni4 N9 114.23(15) . .
N8 Ni4 N24 104.41(10) . 5_767
N9 Ni4 N24 139.47(15) . 5_767
N8 Ni4 N12 94.05(10) . .
N9 Ni4 N12 94.38(13) . .
N24 Ni4 N12 94.65(10) 5_767 .
N8 Ni4 N23 89.54(10) . 5_767
N9 Ni4 N23 89.99(13) . 5_767
N24 Ni4 N23 78.21(10) 5_767 5_767
N12 Ni4 N23 172.64(12) . 5_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.332(4) .
C1 N4 1.350(3) .
C2 C3 1.495(4) .
C3 N4 1.368(4) .
C3 C4 1.381(4) .
C4 N3 1.377(4) .
C4 C5 1.429(5) .
C5 N5 1.285(4) .
C6 N5 1.467(5) .
C6 C7 1.491(6) .
C7 C12 1.390(5) .
C7 C8 1.399(6) .
C8 C9 1.390(7) .
C9 C10 1.384(6) .
C10 C11 1.385(6) .
C11 C12 1.393(6) .
C11 C13 1.514(5) .
C13 N6 1.467(5) .
C14 N6 1.264(5) .
C14 C15 1.441(5) .
C15 C16 1.375(5) .
C15 N7 1.376(4) .
C16 N8 1.362(4) .
C16 C17 1.502(4) .
C18 N7 1.309(4) .
C18 N8 1.354(4) .
C19 N13 1.319(4) .
C19 N12 1.359(4) .
C20 N12 1.360(4) .
C20 C22 1.375(4) .
C20 C21 1.477(5) .
C22 N13 1.375(4) .
C22 C23 1.417(5) .
C23 N16 1.286(4) .
C24 N16 1.468(4) .
C24 C25 1.496(6) .
C25 C26 1.387(5) .
C25 C29 1.378(6) .
C26 C72 1.364(7) .
C27 C28 1.391(5) .
C27 C72 1.382(8) .
C28 C29 1.377(6) .
C28 C30 1.507(6) .
C30 N17 1.474(4) .
C31 N17 1.279(4) .
C31 C32 1.427(4) .
C32 N18 1.371(4) .
C32 C34 1.373(4) .
C33 N18 1.318(4) .
C33 N19 1.354(3) .
C34 N19 1.363(4) .
C34 C35 1.496(4) .
C36 N21 1.317(4) .
C36 N20 1.353(4) .
C37 N20 1.360(4) .
C37 C39 1.375(5) .
C37 C38 1.497(4) .
C39 N21 1.378(4) .
C39 C40 1.433(4) .
C40 N22 1.275(5) .
C41 N22 1.470(4) .
C41 C42 1.515(6) .
C42 C47 1.383(6) .
C42 C43 1.376(6) .
C43 C44 1.381(7) .
C44 C45 1.365(7) .
C45 C46 1.364(6) .
C46 C47 1.392(5) .
C46 C48 1.509(5) .
C48 N23 1.464(4) .
C49 N23 1.281(4) .
C49 C50 1.418(4) .
C50 C51 1.373(5) .
C50 N24 1.388(4) .
C51 N25 1.365(4) .
C51 C52 1.496(4) .
C53 N24 1.329(4) .
C53 N25 1.343(4) .
N1 N2 1.165(3) .
N1 Ni1 2.071(3) .
N2 N1 1.165(3) 2_757
N3 Ni1 2.013(2) .
N4 Ni3 2.049(3) .
N5 Ni1 2.161(3) .
N6 Ni2 2.161(3) 5_767
N7 Ni2 2.036(2) 5_767
N8 Ni4 2.003(2) .
N9 N10 1.130(8) .
N9 Ni4 2.021(3) .
N10 N11 1.225(11) .
N10A N11A 1.294(14) .
N12 Ni4 2.050(2) .
N13 Ni3 2.021(2) .
N14 N15 1.160(3) .
N14 Ni3 2.057(3) .
N15 N14 1.160(3) 5_777
N16 Ni3 2.121(3) .
N17 Ni2 2.165(3) .
N18 Ni2 2.039(2) .
N19 Ni1 1.992(2) 5_767
N20 Ni3 1.998(2) .
N21 Ni2 2.038(3) .
N22 Ni2 2.160(3) .
N23 Ni4 2.160(3) 5_767
N24 Ni4 2.050(3) 5_767
N25 Ni1 2.061(3) .
Ni1 N19 1.992(2) 5_767
Ni2 N7 2.036(2) 5_767
Ni2 N6 2.161(3) 5_767
Ni4 N24 2.050(3) 5_767
Ni4 N23 2.160(3) 5_767
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 0.500 0.516 0.250 397 66 ' '
2 1.000 0.016 0.250 397 66 ' '
3 0.500 0.484 0.750 397 66 ' '
4 1.000 0.984 0.750 397 66 ' '
