#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:17:29 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178944 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/73/4117374.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_4117374
loop_
_publ_author_name
'Shou-Tian Zheng'
'Tao Wu'
'Fan Zuo'
'Chengtsung Chou'
'Pingyun Feng'
'Xianhui Bu'
_publ_section_title
;
 Mimicking Zeolite to Its Core: Porous Sodalite Cages as Hangers for
 Pendant Trimeric M3(OH) Clusters (M = Mg, Mn, Co, Ni, Cd)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1934
_journal_page_last               1937
_journal_paper_doi               10.1021/ja209800x
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C260 H216 In20 N4 Ni16 O224'
_chemical_formula_weight         10216.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 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            8
_cell_length_a                   50.5129(3)
_cell_length_b                   50.5129(3)
_cell_length_c                   50.5129(3)
_cell_measurement_temperature    296(2)
_cell_volume                     128886.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            101796
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         0.70
_exptl_absorpt_coefficient_mu    1.218
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_description       block
_exptl_crystal_F_000             40192
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.758
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0688
_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)+(0.1588P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2176
_reflns_number_gt                2927
_reflns_number_total             3943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209800x_si_002_4.cif
_cod_data_source_block           CPM-15-Ni
_cod_original_cell_volume        128886.4(13)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4117374
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'
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
In1 In -0.121885(12) 1.121885(12) 0.0000 0.0582(4) Uani 1 2 d S
In2 In -0.323233(12) 1.073233(12) 0.023455(16) 0.0463(4) Uani 0.67 2 d SP
Ni2 Ni -0.323233(12) 1.073233(12) 0.023455(16) 0.0463(4) Uani 0.33 2 d SP
Ni1 Ni 0.04095(8) 1.04095(8) 0.09350(9) 0.1033(14) Uani 0.52 2 d SP
Ni1A Ni 0.05488(8) 1.05488(8) 0.09750(12) 0.1040(15) Uani 0.48 2 d SP
O1 O -0.11000(14) 1.09960(12) 0.03406(13) 0.088(2) Uani 1 1 d .
O2 O -0.07542(16) 1.12037(16) 0.02107(16) 0.118(3) Uani 1 1 d .
O3 O 0.01156(19) 1.0613(2) 0.0927(3) 0.195(5) Uani 1 1 d .
O4 O -0.16312(10) 1.10735(11) 0.01278(11) 0.0615(14) Uani 1 1 d .
O5 O -0.15765(10) 1.12737(11) -0.02436(11) 0.0676(16) Uani 1 1 d .
O6 O -0.28588(10) 1.07890(10) 0.00514(9) 0.0544(13) Uani 1 1 d .
O7 O -0.30327(12) 1.05327(12) 0.05327(12) 0.039(3) Uani 1 6 d S
O8 O -0.36039(10) 1.07093(11) 0.04056(10) 0.0653(15) Uani 1 1 d .
O9 O 0.04742(8) 1.04742(8) 0.04742(8) 0.0088(17) Uani 1 6 d S
C1 C -0.0860(2) 1.1044(2) 0.03543(19) 0.081(3) Uani 1 1 d .
C2 C -0.0846(3) 1.07042(17) 0.07042(17) 0.070(3) Uani 1 2 d S
C3 C -0.0703(2) 1.0888(2) 0.05544(19) 0.084(3) Uani 1 1 d .
C4 C -0.0428(2) 1.0909(2) 0.0568(3) 0.107(4) Uani 1 1 d .
C5 C -0.0293(3) 1.0750(3) 0.0750(3) 0.115(6) Uani 1 2 d S
C6 C -0.0010(4) 1.0757(3) 0.0757(3) 0.137(7) Uani 1 2 d S
C7 C -0.17227(15) 1.11582(15) -0.00812(16) 0.0505(19) Uani 1 1 d .
C8 C -0.20836(15) 1.1172(2) -0.04164(15) 0.057(3) Uani 1 2 d S
C9 C -0.20049(14) 1.11098(14) -0.01608(14) 0.0493(19) Uani 1 1 d .
C10 C -0.21802(14) 1.09996(14) 0.00186(15) 0.0494(18) Uani 1 1 d .
C11 C -0.24402(14) 1.09451(19) -0.00598(14) 0.050(3) Uani 1 2 d S
C12 C -0.26344(12) 1.08266(18) 0.01344(12) 0.037(2) Uani 1 2 d S
C13 C -0.37063(18) 1.06023(14) 0.06023(14) 0.041(2) Uani 1 2 d S
C14 C -0.39474(18) 1.07101(12) 0.07101(12) 0.035(2) Uani 1 2 d S
C15 C -0.40617(13) 1.09383(13) 0.06027(18) 0.048(3) Uani 1 2 d S
O1W O -0.34096(10) 1.09096(10) -0.00948(15) 0.064(2) Uani 1 2 d S
O2W O 0.0312(3) 1.0312(3) 0.1292(4) 0.232 Uiso 1 2 d S
O3W O 0.0683(3) 1.0683(3) 0.1061(4) 0.219 Uiso 1 2 d S
O4W O 0.0144(3) 1.0144(3) 0.0755(3) 0.207 Uiso 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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
O1 In1 O1 110.5(4) . 14_665
O1 In1 O5 91.0(2) . 14_665
O1 In1 O5 138.1(2) 14_665 14_665
O1 In1 O5 138.1(2) . .
O1 In1 O5 91.0(2) 14_665 .
O5 In1 O5 96.1(3) 14_665 .
O1 In1 O4 127.7(2) . 14_665
O1 In1 O4 82.0(2) 14_665 14_665
O5 In1 O4 56.95(19) 14_665 14_665
O5 In1 O4 89.49(19) . 14_665
O1 In1 O4 82.0(2) . .
O1 In1 O4 127.7(2) 14_665 .
O5 In1 O4 89.49(19) 14_665 .
O5 In1 O4 56.95(19) . .
O4 In1 O4 131.0(3) 14_665 .
O1 In1 O2 81.1(3) . 14_665
O1 In1 O2 53.0(2) 14_665 14_665
O5 In1 O2 168.7(2) 14_665 14_665
O5 In1 O2 84.7(2) . 14_665
O4 In1 O2 134.3(2) 14_665 14_665
O4 In1 O2 81.5(2) . 14_665
O1 In1 O2 53.0(2) . .
O1 In1 O2 81.1(3) 14_665 .
O5 In1 O2 84.7(2) 14_665 .
O5 In1 O2 168.7(2) . .
O4 In1 O2 81.5(2) 14_665 .
O4 In1 O2 134.3(2) . .
O2 In1 O2 96.7(4) 14_665 .
O1 In1 C7 110.8(3) . 14_665
O1 In1 C7 109.9(3) 14_665 14_665
O5 In1 C7 28.7(2) 14_665 14_665
O5 In1 C7 93.5(2) . 14_665
O4 In1 C7 28.26(18) 14_665 14_665
O4 In1 C7 112.0(2) . 14_665
O2 In1 C7 162.6(2) 14_665 14_665
O2 In1 C7 81.7(2) . 14_665
O1 In1 C7 109.9(3) . .
O1 In1 C7 110.8(3) 14_665 .
O5 In1 C7 93.5(2) 14_665 .
O5 In1 C7 28.7(2) . .
O4 In1 C7 112.0(2) 14_665 .
O4 In1 C7 28.26(19) . .
O2 In1 C7 81.7(3) 14_665 .
O2 In1 C7 162.6(2) . .
C7 In1 C7 104.9(3) 14_665 .
O1 In1 C1 95.0(3) . 14_665
O1 In1 C1 26.6(3) 14_665 14_665
O5 In1 C1 164.4(3) 14_665 14_665
O5 In1 C1 89.0(3) . 14_665
O4 In1 C1 108.5(3) 14_665 14_665
O4 In1 C1 105.6(3) . 14_665
O2 In1 C1 26.4(2) 14_665 14_665
O2 In1 C1 87.4(3) . 14_665
C7 In1 C1 136.5(3) 14_665 14_665
C7 In1 C1 97.9(3) . 14_665
O1 In1 C1 26.6(3) . .
O1 In1 C1 95.0(3) 14_665 .
O5 In1 C1 89.0(3) 14_665 .
O5 In1 C1 164.4(3) . .
O4 In1 C1 105.6(3) 14_665 .
O4 In1 C1 108.5(3) . .
O2 In1 C1 87.4(3) 14_665 .
O2 In1 C1 26.4(2) . .
C7 In1 C1 97.9(3) 14_665 .
C7 In1 C1 136.5(3) . .
C1 In1 C1 90.0(4) 14_665 .
O8 In2 O8 85.9(3) . 157_665
O8 In2 O7 96.3(3) . .
O8 In2 O7 96.3(3) 157_665 .
O8 In2 O1W 88.2(2) . .
O8 In2 O1W 88.2(2) 157_665 .
O7 In2 O1W 173.8(4) . .
O8 In2 O6 90.6(2) . 157_665
O8 In2 O6 175.26(19) 157_665 157_665
O7 In2 O6 87.1(2) . 157_665
O1W In2 O6 88.6(2) . 157_665
O8 In2 O6 175.26(19) . .
O8 In2 O6 90.6(2) 157_665 .
O7 In2 O6 87.1(2) . .
O1W In2 O6 88.6(2) . .
O6 In2 O6 92.9(3) 157_665 .
Ni1A Ni1 O3 100.3(4) . 110_465
Ni1A Ni1 O3 100.3(4) . .
O3 Ni1 O3 159.3(8) 110_465 .
Ni1A Ni1 O2W 99.6(7) . .
O3 Ni1 O2W 87.5(5) 110_465 .
O3 Ni1 O2W 87.5(5) . .
Ni1A Ni1 O3W 6.6(7) . .
O3 Ni1 O3W 100.2(4) 110_465 .
O3 Ni1 O3W 100.2(4) . .
O2W Ni1 O3W 93.0(9) . .
Ni1A Ni1 O4W 165.9(7) . .
O3 Ni1 O4W 80.2(4) 110_465 .
O3 Ni1 O4W 80.2(4) . .
O2W Ni1 O4W 94.4(8) . .
O3W Ni1 O4W 172.6(8) . .
Ni1A Ni1 O9 90.3(5) . .
O3 Ni1 O9 90.7(5) 110_465 .
O3 Ni1 O9 90.7(5) . .
O2W Ni1 O9 170.1(7) . .
O3W Ni1 O9 96.9(6) . .
O4W Ni1 O9 75.7(5) . .
Ni1 Ni1A O3W 167.0(14) . .
Ni1 Ni1A O3 53.0(3) . 110_465
O3W Ni1A O3 125.7(5) . 110_465
Ni1 Ni1A O3 53.0(3) . .
O3W Ni1A O3 125.7(5) . .
O3 Ni1A O3 106.0(7) 110_465 .
Ni1 Ni1A O2W 54.9(6) . .
O3W Ni1A O2W 112.1(14) . .
O3 Ni1A O2W 69.2(4) 110_465 .
O3 Ni1A O2W 69.2(4) . .
C1 O1 In1 102.6(6) . .
C1 O2 In1 82.3(6) . .
C6 O3 Ni1 137.6(15) . .
C6 O3 Ni1A 129.6(13) . .
Ni1 O3 Ni1A 26.7(2) . .
C7 O4 In1 89.3(4) . .
C7 O5 In1 93.4(5) . .
C12 O6 In2 134.1(5) . .
Ni2 O7 In2 0.00(7) 82_554 82_554
Ni2 O7 In2 118.01(14) 82_554 .
In2 O7 In2 118.01(14) 82_554 .
Ni2 O7 In2 118.01(14) 82_554 31_453
In2 O7 In2 118.01(14) 82_554 31_453
In2 O7 In2 118.01(14) . 31_453
Ni2 O7 Ni2 118.01(14) 82_554 31_453
In2 O7 Ni2 118.01(14) 82_554 31_453
In2 O7 Ni2 118.01(14) . 31_453
In2 O7 Ni2 0.00(7) 31_453 31_453
C13 O8 In2 137.3(5) . .
Ni1 O9 Ni1 104.5(2) 9_465 .
Ni1 O9 Ni1 104.5(2) 9_465 5_564
Ni1 O9 Ni1 104.5(2) . 5_564
O2 C1 O1 121.9(10) . .
O2 C1 C3 121.2(11) . .
O1 C1 C3 116.9(10) . .
O2 C1 In1 71.3(6) . .
O1 C1 In1 50.8(5) . .
C3 C1 In1 166.1(8) . .
C3 C2 C3 116.9(13) 115_564 .
C2 C3 C4 122.6(10) . .
C2 C3 C1 116.0(10) . .
C4 C3 C1 121.1(10) . .
C3 C4 C5 118.2(11) . .
C4 C5 C4 121.3(14) . 115_564
C4 C5 C6 119.2(7) . .
C4 C5 C6 119.2(7) 115_564 .
O3 C6 O3 120(2) 115_564 .
O3 C6 C5 119.5(10) 115_564 .
O3 C6 C5 119.5(10) . .
O4 C7 O5 120.3(7) . .
O4 C7 C9 122.0(6) . .
O5 C7 C9 117.5(7) . .
O4 C7 In1 62.4(4) . .
O5 C7 In1 57.9(4) . .
C9 C7 In1 173.0(6) . .
C9 C8 C9 118.9(10) 142 .
C10 C9 C8 121.1(7) . .
C10 C9 C7 119.9(7) . .
C8 C9 C7 119.0(7) . .
C9 C10 C11 119.6(8) . .
C10 C11 C10 119.5(10) 142 .
C10 C11 C12 120.2(5) 142 .
C10 C11 C12 120.2(5) . .
O6 C12 O6 127.7(9) . 142
O6 C12 C11 116.1(4) . .
O6 C12 C11 116.1(4) 142 .
O8 C13 O8 121.4(9) 115_564 .
O8 C13 C14 119.3(4) 115_564 .
O8 C13 C14 119.3(4) . .
C15 C14 C15 118.0(9) . 57_365
C15 C14 C13 120.9(5) . .
C15 C14 C13 120.9(5) 57_365 .
C14 C15 C14 122.0(9) 77_464 .
Ni1 O2W Ni1A 25.5(3) . .
Ni1A O3W Ni1 6.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.142(6) .
In1 O1 2.142(6) 14_665
In1 O5 2.203(5) 14_665
In1 O5 2.203(5) .
In1 O4 2.301(5) 14_665
In1 O4 2.301(5) .
In1 O2 2.578(8) 14_665
In1 O2 2.578(8) .
In1 C7 2.596(8) 14_665
In1 C7 2.596(8) .
In1 C1 2.697(10) 14_665
In1 C1 2.697(10) .
In2 O8 2.069(5) .
In2 O8 2.069(5) 157_665
In2 O7 2.0741(18) .
In2 O1W 2.091(7) .
In2 O6 2.121(5) 157_665
In2 O6 2.121(5) .
Ni1 Ni1A 1.015(5) .
Ni1 O3 1.807(10) 110_465
Ni1 O3 1.807(10) .
Ni1 O2W 1.93(2) .
Ni1 O3W 2.05(2) .
Ni1 O4W 2.103(18) .
Ni1 O9 2.373(5) .
Ni1A O3W 1.05(2) .
Ni1A O3 2.225(10) 110_465
Ni1A O3 2.225(10) .
Ni1A O2W 2.33(2) .
O1 C1 1.238(11) .
O2 C1 1.211(11) .
O3 C6 1.291(13) .
O4 C7 1.229(9) .
O5 C7 1.249(8) .
O6 C12 1.223(6) .
O7 Ni2 2.0741(17) 82_554
O7 In2 2.0741(17) 82_554
O7 In2 2.0742(17) 31_453
O7 Ni2 2.0742(17) 31_453
O8 C13 1.244(6) .
O9 Ni1 2.373(5) 9_465
O9 Ni1 2.373(5) 5_564
C1 C3 1.507(13) .
C2 C3 1.397(12) 115_564
C2 C3 1.397(12) .
C3 C4 1.397(13) .
C4 C5 1.397(13) .
C5 C4 1.397(13) 115_564
C5 C6 1.43(2) .
C6 O3 1.291(13) 115_564
C7 C9 1.501(10) .
C8 C9 1.386(9) 142
C8 C9 1.386(9) .
C9 C10 1.384(9) .
C10 C11 1.399(8) .
C11 C10 1.399(8) 142
C11 C12 1.511(13) .
C12 O6 1.223(6) 142
C13 O8 1.244(6) 115_564
C13 C14 1.441(12) .
C14 C15 1.399(6) .
C14 C15 1.399(6) 57_365
C15 C14 1.399(6) 77_464
