#------------------------------------------------------------------------------
#$Date: 2015-12-06 08:19:39 +0200 (Sun, 06 Dec 2015) $
#$Revision: 170790 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/44/4344412.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_4344412
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         '0.5(C232 H216 N96 Ni16)'
_chemical_formula_sum            'C116 H108 N48 Ni8'
_chemical_formula_weight         2644.18
_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             2014-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.247(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1753(12)
_cell_length_b                   23.1502(11)
_cell_length_c                   21.2350(18)
_cell_measurement_reflns_used    6001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1930
_cell_measurement_theta_min      3.4310
_cell_volume                     7757.8(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58) 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58) 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0919
_diffrn_reflns_av_unetI/netI     0.1751
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31749
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_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    1.003
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58) 
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         13637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0686
_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)+(0.0552P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                6667
_reflns_number_total             13637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01844_si_002.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 4344404--4344414.cif.'
_cod_original_cell_volume        7757.8(9)
_cod_database_code               4344412
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H6A,H6B} of C6, {H13A,H13B} of C13, {H30A,H30B} of C30,
  {H37A,H37B} of C37, {H48A,H48B} of C48
 At 1.5 times of:
  All C(H,H,H) groups, {H24A,H24B} of C24
2.a Riding coordinates:
 C1(H1), C4(H4A,H4B,H4C), C5(H5), C6(H6A,H6B), C8(H8), C9(H9), C10(H10),
 C12(H12), C13(H13A,H13B), C14(H14), C16(H16), C18(H18A,H18B,H18C), C19(H19),
 C22(H22A,H22B,H22C), C23(H23), C24(H24A,H24B), C25(H25), C28(H28A,H28B,H28C),
 C29(H29), C30(H30A,H30B), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37A,
 H37B), C38(H38), C41(H41), C42(H42A,H42B,H42C), C43(H43), C46(H46A,H46B,H46C),
 C47(H47), C48(H48A,H48B), C50(H50), C52(H52), C53(H53), C54(H54)
;
_olex2_computing_structure_refinement_long 'ShelXL-1997 (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
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_calc_flag
_atom_site_refinement_flags_posn
Ni1 Ni 0.18887(4) 0.92714(3) -0.11481(4) 0.0316(2) Uani 1 d .
Ni2 Ni 0.45928(4) 0.81665(3) 0.13478(4) 0.0318(2) Uani 1 d .
Ni3 Ni 0.56556(5) 1.06124(3) 0.25751(4) 0.0309(2) Uani 1 d .
Ni4 Ni 0.28313(5) 1.16767(3) 0.00208(4) 0.0337(2) Uani 1 d .
C1 C 0.3304(3) 0.9396(3) -0.1760(3) 0.0328(15) Uani 1 d .
H1 H 0.3413 0.9803 -0.1694 0.039 Uiso 1 d R
C2 C 0.3369(3) 0.8507(3) -0.2044(3) 0.0328(15) Uani 1 d .
C3 C 0.2801(4) 0.8553(2) -0.1733(3) 0.0314(15) Uani 1 d .
C4 C 0.3640(4) 0.7972(2) -0.2317(4) 0.0451(18) Uani 1 d .
H4A H 0.4039 0.8077 -0.2512 0.068 Uiso 1 d R
H4B H 0.3904 0.7710 -0.1943 0.068 Uiso 1 d R
H4C H 0.3157 0.7789 -0.2661 0.068 Uiso 1 d R
C5 C 0.2212(4) 0.8175(3) -0.1634(3) 0.0417(17) Uani 1 d .
H5 H 0.2196 0.7774 -0.1750 0.050 Uiso 1 d R
C6 C 0.1071(4) 0.7986(3) -0.1299(4) 0.051(2) Uani 1 d .
H6A H 0.0553 0.8191 -0.1383 0.062 Uiso 1 d R
H6B H 0.0943 0.7670 -0.1616 0.062 Uiso 1 d R
C7 C 0.1416(4) 0.7737(3) -0.0557(4) 0.0465(19) Uani 1 d .
C8 C 0.0856(5) 0.7663(3) -0.0221(4) 0.057(2) Uani 1 d .
H8 H 0.0287 0.7805 -0.0442 0.068 Uiso 1 d R
C9 C 0.1112(5) 0.7406(4) 0.0406(5) 0.073(3) Uani 1 d .
H9 H 0.0713 0.7326 0.0608 0.087 Uiso 1 d R
C10 C 0.1946(4) 0.7223(3) 0.0728(4) 0.057(2) Uani 1 d .
H10 H 0.2146 0.7064 0.1182 0.068 Uiso 1 d R
C11 C 0.2512(4) 0.7274(3) 0.0429(4) 0.0404(17) Uani 1 d .
C12 C 0.2252(4) 0.7536(3) -0.0210(4) 0.0428(18) Uani 1 d .
H12 H 0.2645 0.7575 -0.0427 0.051 Uiso 1 d R
C13 C 0.3391(4) 0.7025(3) 0.0755(4) 0.0498(19) Uani 1 d .
H13A H 0.3397 0.6675 0.0515 0.060 Uiso 1 d R
H13B H 0.3504 0.6926 0.1223 0.060 Uiso 1 d R
C14 C 0.4366(4) 0.7316(2) 0.0272(3) 0.0379(16) Uani 1 d .
H14 H 0.4141 0.7019 -0.0068 0.045 Uiso 1 d R
C15 C 0.5026(3) 0.7687(2) 0.0271(3) 0.0305(15) Uani 1 d .
C16 C 0.5949(3) 0.8364(3) 0.0696(3) 0.0330(15) Uani 1 d .
H16 H 0.6234 0.8683 0.0947 0.040 Uiso 1 d R
C17 C 0.5582(4) 0.7672(2) -0.0044(3) 0.0331(15) Uani 1 d .
C18 C 0.5640(4) 0.7279(3) -0.0565(4) 0.055(2) Uani 1 d .
H18A H 0.6110 0.7384 -0.0678 0.082 Uiso 1 d R
H18B H 0.5714 0.6890 -0.0394 0.082 Uiso 1 d R
H18C H 0.5124 0.7305 -0.0967 0.082 Uiso 1 d R
C19 C 0.4978(4) 0.9412(3) 0.1852(3) 0.0312(15) Uani 1 d .
H19 H 0.4441 0.9537 0.1518 0.037 Uiso 1 d R
C20 C 0.6195(4) 0.9431(3) 0.2687(3) 0.0326(15) Uani 1 d .
C21 C 0.6039(4) 0.8866(3) 0.2438(3) 0.0359(16) Uani 1 d .
C22 C 0.6574(4) 0.8343(3) 0.2664(4) 0.0480(18) Uani 1 d .
H22A H 0.7096 0.8436 0.3040 0.072 Uiso 1 d R
H22B H 0.6276 0.8055 0.2807 0.072 Uiso 1 d R
H22C H 0.6694 0.8197 0.2289 0.072 Uiso 1 d R
C23 C 0.6874(4) 0.9707(3) 0.3233(3) 0.0368(16) Uani 1 d .
H23 H 0.7383 0.9502 0.3505 0.044 Uiso 1 d R
C24 C 0.7481(4) 1.0539(3) 0.3905(3) 0.0436(17) Uani 1 d .
H24A H 0.7892 1.0254 0.4157 0.065 Uiso 1 d R
H24B H 0.7260 1.0724 0.4204 0.065 Uiso 1 d R
C25 C 0.4373(4) 1.1134(2) 0.1262(3) 0.0319(15) Uani 1 d .
H25 H 0.4826 1.1230 0.1123 0.038 Uiso 1 d R
C26 C 0.3699(4) 1.0788(3) 0.1848(3) 0.0349(15) Uani 1 d .
C27 C 0.3139(4) 1.1042(2) 0.1269(3) 0.0317(15) Uani 1 d .
C28 C 0.3560(4) 1.0497(3) 0.2422(4) 0.058(2) Uani 1 d .
H28A H 0.2966 1.0496 0.2331 0.087 Uiso 1 d R
H28B H 0.3760 1.0106 0.2458 0.087 Uiso 1 d R
H28C H 0.3864 1.0696 0.2845 0.087 Uiso 1 d R
C29 C 0.2245(4) 1.1143(3) 0.0994(4) 0.0366(16) Uani 1 d .
H29 H 0.1901 1.1001 0.1224 0.044 Uiso 1 d R
C30 C 0.0996(4) 1.1528(3) 0.0144(4) 0.0438(17) Uani 1 d .
H30A H 0.0784 1.1474 0.0496 0.053 Uiso 1 d R
H30B H 0.0892 1.1922 -0.0007 0.053 Uiso 1 d R
C31 C 0.0525(4) 1.1146(3) -0.0455(4) 0.0423(18) Uani 1 d .
C32 C -0.0077(4) 1.1383(3) -0.1055(4) 0.0490(19) Uani 1 d .
H32 H -0.0148 1.1794 -0.1101 0.059 Uiso 1 d R
C33 C -0.0568(4) 1.1029(4) -0.1603(4) 0.054(2) Uani 1 d .
H33 H -0.0978 1.1196 -0.2014 0.065 Uiso 1 d R
C34 C -0.0487(4) 1.0437(3) -0.1553(4) 0.0492(19) Uani 1 d .
H34 H -0.0831 1.0195 -0.1926 0.059 Uiso 1 d R
C35 C 0.0119(4) 1.0186(3) -0.0955(3) 0.0353(16) Uani 1 d .
C36 C 0.0619(4) 1.0546(3) -0.0424(3) 0.0376(17) Uani 1 d .
H36 H 0.1053 1.0372 -0.0031 0.045 Uiso 1 d R
C37 C 0.0188(4) 0.9529(3) -0.0898(4) 0.0427(17) Uani 1 d .
H37A H -0.0104 0.9368 -0.1347 0.051 Uiso 1 d R
H37B H -0.0088 0.9392 -0.0611 0.051 Uiso 1 d R
C38 C 0.1414(3) 0.9187(2) 0.0023(3) 0.0305(15) Uani 1 d .
H38 H 0.1102 0.9212 0.0310 0.037 Uiso 1 d R
C39 C 0.2288(3) 0.9009(2) 0.0281(3) 0.0285(14) Uani 1 d .
C40 C 0.2832(4) 0.8771(2) 0.0883(3) 0.0288(14) Uani 1 d .
C41 C 0.3434(4) 0.8798(2) 0.0154(3) 0.0302(15) Uani 1 d .
H41 H 0.3847 0.8747 -0.0042 0.036 Uiso 1 d R
C42 C 0.2731(4) 0.8670(3) 0.1539(3) 0.0393(17) Uani 1 d .
H42A H 0.3235 0.8495 0.1866 0.059 Uiso 1 d R
H42B H 0.2633 0.9032 0.1717 0.059 Uiso 1 d R
H42C H 0.2257 0.8419 0.1458 0.059 Uiso 1 d R
C43 C 0.2563(3) 1.0488(2) -0.0504(3) 0.0298(15) Uani 1 d .
H43 H 0.2943 1.0364 -0.0057 0.036 Uiso 1 d R
C44 C 0.1678(3) 1.0462(3) -0.1546(3) 0.0311(15) Uani 1 d .
C45 C 0.1864(4) 1.1039(3) -0.1356(3) 0.0341(16) Uani 1 d .
C46 C 0.1523(4) 1.1574(3) -0.1794(4) 0.0473(18) Uani 1 d .
H46A H 0.1749 1.1913 -0.1523 0.071 Uiso 1 d R
H46B H 0.1702 1.1562 -0.2169 0.071 Uiso 1 d R
H46C H 0.0915 1.1584 -0.1970 0.071 Uiso 1 d R
C47 C 0.1098(4) 1.0175(3) -0.2130(3) 0.0380(16) Uani 1 d .
H47 H 0.0758 1.0388 -0.2533 0.046 Uiso 1 d R
C48 C 0.0479(4) 0.9315(3) -0.2708(3) 0.0449(17) Uani 1 d .
H48A H 0.0167 0.9027 -0.2582 0.054 Uiso 1 d R
H48B H 0.0080 0.9583 -0.3013 0.054 Uiso 1 d R
C49 C 0.0973(4) 0.9024(3) -0.3086(3) 0.0435(17) Uani 1 d .
C50 C 0.1506(4) 0.9346(3) -0.3306(3) 0.0417(17) Uani 1 d .
H50 H 0.1560 0.9753 -0.3211 0.050 Uiso 1 d R
C51 C 0.1963(4) 0.9102(3) -0.3658(3) 0.0404(16) Uani 1 d .
C52 C 0.1881(4) 0.8511(3) -0.3783(3) 0.0441(17) Uani 1 d .
H52 H 0.2209 0.8329 -0.4004 0.053 Uiso 1 d R
C53 C 0.1350(4) 0.8174(3) -0.3571(4) 0.0508(19) Uani 1 d .
H53 H 0.1288 0.7767 -0.3668 0.061 Uiso 1 d R
C54 C 0.0906(4) 0.8431(3) -0.3226(4) 0.0481(18) Uani 1 d .
H54 H 0.0541 0.8203 -0.3080 0.058 Uiso 1 d R
C55 C 0.5761(4) 1.1598(3) 0.3619(4) 0.0486(19) Uani 1 d .
C56 C 0.6524(5) 1.2324(3) 0.4346(4) 0.051(2) Uani 1 d .
C57 C 0.4181(4) 0.7535(3) 0.2461(4) 0.0519(19) Uani 1 d .
C58 C 0.3661(5) 0.6694(5) 0.2749(5) 0.073(3) Uani 1 d .
N1 N 0.2767(3) 0.9124(2) -0.1557(2) 0.0285(12) Uani 1 d .
N2 N 0.3682(3) 0.9049(2) -0.2076(3) 0.0332(12) Uani 1 d .
N3 N 0.1679(3) 0.8377(2) -0.1408(3) 0.0431(14) Uani 1 d .
N4 N 0.4069(3) 0.7409(2) 0.0735(3) 0.0411(14) Uani 1 d .
N5 N 0.5264(3) 0.8130(2) 0.0757(3) 0.0365(13) Uani 1 d .
N6 N 0.5246(3) 0.8858(2) 0.1905(3) 0.0332(13) Uani 1 d .
N7 N 0.5511(3) 0.9775(2) 0.2294(3) 0.0300(12) Uani 1 d .
N8 N 0.6788(3) 1.0245(2) 0.3338(3) 0.0362(13) Uani 1 d .
N9 N 0.4510(3) 1.08570(19) 0.1861(3) 0.0320(12) Uani 1 d .
N10 N 0.3563(3) 1.1265(2) 0.0884(3) 0.0320(12) Uani 1 d .
N11 N 0.1917(3) 1.1432(2) 0.0432(3) 0.0351(13) Uani 1 d .
N12 N 0.1059(3) 0.9316(2) -0.0624(3) 0.0320(12) Uani 1 d .
N13 N 0.2671(3) 0.90255(18) -0.0184(2) 0.0275(12) Uani 1 d .
N14 N 0.3567(3) 0.86270(19) 0.0800(3) 0.0302(12) Uani 1 d .
N15 N 0.2424(3) 1.1057(2) -0.0688(3) 0.0328(12) Uani 1 d .
N16 N 0.2140(3) 1.0127(2) -0.0987(3) 0.0300(12) Uani 1 d .
N17 N 0.1027(3) 0.9618(2) -0.2106(3) 0.0391(13) Uani 1 d .
N18 N 0.2118(3) 1.2395(2) -0.0382(3) 0.0502(16) Uani 1 d .
N19 N 0.3824(3) 1.1898(2) -0.0227(3) 0.0332(12) Uani 1 d .
N20 N 0.5644(3) 1.1225(2) 0.3253(3) 0.0486(15) Uani 1 d .
N21 N 0.5810(4) 1.2036(3) 0.4051(4) 0.068(2) Uani 1 d .
N22 N 0.4421(3) 0.7795(2) 0.2140(3) 0.0413(14) Uani 1 d .
N23 N 0.3859(4) 0.7256(3) 0.2870(3) 0.077(2) Uani 1 d .
N24 N 0.3477(5) 0.6211(4) 0.2697(5) 0.113(3) Uani 1 d .
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'
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 Ni1 N3 78.82(18) . .
N1 Ni1 N12 171.31(19) . .
N1 Ni1 N17 90.47(18) . .
N3 Ni1 N17 97.7(2) . .
N12 Ni1 N3 95.89(18) . .
N12 Ni1 N17 97.12(18) . .
N13 Ni1 N1 94.38(18) . .
N13 Ni1 N3 88.03(19) . .
N13 Ni1 N12 78.45(18) . .
N13 Ni1 N17 173.10(18) . .
N16 Ni1 N1 95.22(18) . .
N16 Ni1 N3 173.43(19) . .
N16 Ni1 N12 90.36(18) . .
N16 Ni1 N13 95.24(19) . .
N16 Ni1 N17 79.4(2) . .
N5 Ni2 N4 78.12(19) . .
N5 Ni2 N6 94.32(19) . .
N5 Ni2 N14 104.52(19) . .
N5 Ni2 N22 144.3(2) . .
N6 Ni2 N4 171.58(18) . .
N14 Ni2 N4 91.17(19) . .
N14 Ni2 N6 94.36(19) . .
N14 Ni2 N22 109.18(19) . .
N22 Ni2 N4 89.7(2) . .
N22 Ni2 N6 94.5(2) . .
N2 Ni3 N7 104.50(18) 3_675 .
N2 Ni3 N8 91.14(18) 3_675 .
N2 Ni3 N9 94.67(19) 3_675 .
N2 Ni3 N20 105.7(2) 3_675 .
N7 Ni3 N8 79.1(2) . .
N7 Ni3 N9 94.46(19) . .
N7 Ni3 N20 148.1(2) . .
N9 Ni3 N8 172.26(19) . .
N9 Ni3 N20 93.3(2) . .
N20 Ni3 N8 90.1(2) . .
N10 Ni4 N11 78.43(19) . .
N10 Ni4 N18 145.6(2) . .
N10 Ni4 N19 93.93(19) . .
N15 Ni4 N10 104.7(2) . .
N15 Ni4 N11 91.30(18) . .
N15 Ni4 N18 107.2(2) . .
N15 Ni4 N19 93.80(19) . .
N18 Ni4 N11 88.34(18) . .
N19 Ni4 N11 171.7(2) . .
N19 Ni4 N18 96.38(18) . .
N1 C1 N2 114.0(5) . .
C3 C2 C4 128.8(5) . .
N2 C2 C3 108.5(5) . .
N2 C2 C4 122.7(5) . .
C2 C3 C5 134.9(6) . .
N1 C3 C2 108.3(5) . .
N1 C3 C5 116.3(5) . .
N3 C5 C3 119.4(6) . .
N3 C6 C7 112.1(5) . .
C8 C7 C6 119.5(6) . .
C8 C7 C12 116.7(7) . .
C12 C7 C6 123.6(6) . .
C7 C8 C9 121.6(7) . .
C10 C9 C8 119.2(7) . .
C9 C10 C11 122.1(7) . .
C10 C11 C13 121.5(7) . .
C12 C11 C10 118.7(6) . .
C12 C11 C13 119.6(5) . .
C11 C12 C7 121.6(6) . .
N4 C13 C11 114.4(5) . .
N4 C14 C15 117.0(6) . .
C17 C15 C14 134.2(6) . .
C17 C15 N5 108.8(5) . .
N5 C15 C14 116.4(5) . .
N19 C16 N5 114.1(5) 3_675 .
C15 C17 C18 130.9(6) . .
C15 C17 N19 108.8(5) . 3_675
N19 C17 C18 120.2(5) 3_675 .
N7 C19 N6 115.2(5) . .
C21 C20 C23 134.3(6) . .
C21 C20 N7 108.6(5) . .
N7 C20 C23 117.2(5) . .
C20 C21 C22 129.9(6) . .
C20 C21 N6 107.6(5) . .
N6 C21 C22 122.6(6) . .
N8 C23 C20 117.4(6) . .
C51 C24 N8 112.8(5) 3_675 .
N10 C25 N9 115.1(5) . .
C27 C26 C28 130.5(5) . .
C27 C26 N9 108.3(5) . .
N9 C26 C28 121.2(6) . .
C26 C27 C29 134.6(5) . .
C26 C27 N10 110.1(5) . .
C29 C27 N10 115.2(6) . .
N11 C29 C27 118.0(5) . .
N11 C30 C31 113.3(5) . .
C32 C31 C30 120.1(6) . .
C36 C31 C30 122.2(6) . .
C36 C31 C32 117.6(7) . .
C31 C32 C33 121.0(7) . .
C34 C33 C32 120.5(7) . .
C33 C34 C35 119.8(7) . .
C34 C35 C36 118.8(6) . .
C34 C35 C37 119.3(6) . .
C36 C35 C37 121.8(6) . .
C35 C36 C31 122.2(6) . .
N12 C37 C35 113.7(5) . .
N12 C38 C39 116.9(5) . .
C40 C39 C38 134.2(5) . .
C40 C39 N13 109.6(5) . .
N13 C39 C38 115.9(5) . .
C39 C40 C42 130.5(5) . .
N14 C40 C39 107.5(5) . .
N14 C40 C42 122.0(6) . .
N13 C41 N14 113.4(5) . .
N16 C43 N15 114.4(6) . .
C47 C44 C45 134.9(6) . .
N16 C44 C45 107.5(6) . .
N16 C44 C47 117.3(6) . .
C44 C45 C46 127.9(6) . .
N15 C45 C44 108.5(5) . .
N15 C45 C46 123.6(6) . .
N17 C47 C44 118.5(6) . .
N17 C48 C49 112.2(5) . .
C50 C49 C48 120.7(6) . .
C50 C49 C54 117.6(6) . .
C54 C49 C48 121.8(6) . .
C49 C50 C51 122.8(6) . .
C50 C51 C24 121.9(6) . 3_675
C52 C51 C24 120.4(6) . 3_675
C52 C51 C50 117.7(6) . .
C51 C52 C53 121.0(6) . .
C54 C53 C52 119.6(6) . .
C49 C54 C53 121.3(6) . .
N20 C55 N21 173.4(7) . .
N18 C56 N21 175.2(7) 4_686 .
N22 C57 N23 175.1(8) . .
N24 C58 N23 173.9(10) . .
C1 N1 Ni1 141.8(4) . .
C1 N1 C3 105.1(4) . .
C3 N1 Ni1 113.0(3) . .
C1 N2 Ni3 120.7(4) . 3_675
C1 N2 C2 104.0(4) . .
C2 N2 Ni3 134.4(4) . 3_675
C5 N3 Ni1 112.2(4) . .
C5 N3 C6 119.6(5) . .
C6 N3 Ni1 128.0(4) . .
C13 N4 Ni2 128.1(4) . .
C14 N4 Ni2 113.6(4) . .
C14 N4 C13 118.2(6) . .
C15 N5 Ni2 114.7(3) . .
C16 N5 Ni2 141.2(4) . .
C16 N5 C15 103.8(5) . .
C19 N6 Ni2 127.2(4) . .
C19 N6 C21 104.3(5) . .
C21 N6 Ni2 128.5(4) . .
C19 N7 Ni3 142.3(4) . .
C19 N7 C20 104.4(5) . .
C20 N7 Ni3 113.4(4) . .
C23 N8 Ni3 112.6(4) . .
C23 N8 C24 118.4(5) . .
C24 N8 Ni3 128.7(4) . .
C25 N9 Ni3 126.0(4) . .
C25 N9 C26 103.4(5) . .
C26 N9 Ni3 130.5(4) . .
C25 N10 Ni4 141.6(4) . .
C25 N10 C27 103.0(5) . .
C27 N10 Ni4 115.3(4) . .
C29 N11 Ni4 112.9(4) . .
C29 N11 C30 118.0(5) . .
C30 N11 Ni4 129.0(4) . .
C37 N12 Ni1 126.9(4) . .
C38 N12 Ni1 114.2(4) . .
C38 N12 C37 118.6(5) . .
C39 N13 Ni1 114.5(4) . .
C41 N13 Ni1 140.5(4) . .
C41 N13 C39 104.4(5) . .
C40 N14 Ni2 134.1(4) . .
C40 N14 C41 105.1(5) . .
C41 N14 Ni2 120.2(4) . .
C43 N15 Ni4 120.5(4) . .
C45 N15 Ni4 134.4(4) . .
C45 N15 C43 103.7(5) . .
C43 N16 Ni1 140.9(4) . .
C43 N16 C44 105.8(5) . .
C44 N16 Ni1 113.1(4) . .
C47 N17 Ni1 111.6(4) . .
C47 N17 C48 119.2(6) . .
C48 N17 Ni1 128.9(4) . .
C56 N18 Ni4 159.0(5) 4_585 .
C16 N19 Ni4 126.3(4) 3_675 .
C16 N19 C17 104.5(4) 3_675 3_675
C17 N19 Ni4 129.1(4) 3_675 .
C55 N20 Ni3 168.0(5) . .
C56 N21 C55 120.0(5) . .
C57 N22 Ni2 164.3(6) . .
C58 N23 C57 118.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.045(4) .
Ni1 N3 2.136(5) .
Ni1 N12 2.129(4) .
Ni1 N13 2.037(5) .
Ni1 N16 2.028(5) .
Ni1 N17 2.144(5) .
Ni2 N4 2.156(5) .
Ni2 N5 2.014(5) .
Ni2 N6 2.042(5) .
Ni2 N14 1.995(5) .
Ni2 N22 2.012(5) .
Ni3 N2 1.998(4) 3_675
Ni3 N7 2.015(5) .
Ni3 N8 2.155(5) .
Ni3 N9 2.034(5) .
Ni3 N20 2.027(6) .
Ni4 N10 2.007(5) .
Ni4 N11 2.152(4) .
Ni4 N15 1.994(5) .
Ni4 N18 2.042(5) .
Ni4 N19 2.038(4) .
C1 N1 1.320(6) .
C1 N2 1.365(7) .
C2 C3 1.381(7) .
C2 C4 1.518(8) .
C2 N2 1.376(7) .
C3 C5 1.413(8) .
C3 N1 1.382(7) .
C5 N3 1.279(7) .
C6 C7 1.557(10) .
C6 N3 1.469(7) .
C7 C8 1.416(8) .
C7 C12 1.410(9) .
C8 C9 1.362(10) .
C9 C10 1.388(10) .
C10 C11 1.360(8) .
C11 C12 1.389(9) .
C11 C13 1.505(9) .
C13 N4 1.481(7) .
C14 C15 1.421(7) .
C14 N4 1.292(7) .
C15 C17 1.367(7) .
C15 N5 1.396(7) .
C16 N5 1.346(6) .
C16 N19 1.350(7) 3_675
C17 C18 1.465(8) .
C17 N19 1.378(7) 3_675
C19 N6 1.354(7) .
C19 N7 1.321(7) .
C20 C21 1.397(8) .
C20 C23 1.430(8) .
C20 N7 1.390(7) .
C21 C22 1.480(8) .
C21 N6 1.386(7) .
C23 N8 1.284(7) .
C24 C51 1.508(8) 3_675
C24 N8 1.484(8) .
C25 N9 1.361(7) .
C25 N10 1.337(7) .
C26 C27 1.360(8) .
C26 C28 1.494(8) .
C26 N9 1.390(7) .
C27 C29 1.430(8) .
C27 N10 1.392(7) .
C29 N11 1.288(7) .
C30 C31 1.498(9) .
C30 N11 1.470(7) .
C31 C32 1.397(9) .
C31 C36 1.398(8) .
C32 C33 1.400(10) .
C33 C34 1.377(10) .
C34 C35 1.410(9) .
C35 C36 1.393(9) .
C35 C37 1.528(8) .
C37 N12 1.460(7) .
C38 C39 1.440(8) .
C38 N12 1.298(7) .
C39 C40 1.366(8) .
C39 N13 1.386(6) .
C40 C42 1.490(8) .
C40 N14 1.382(6) .
C41 N13 1.329(7) .
C41 N14 1.358(7) .
C43 N15 1.370(7) .
C43 N16 1.299(7) .
C44 C45 1.396(8) .
C44 C47 1.413(8) .
C44 N16 1.378(7) .
C45 C46 1.521(8) .
C45 N15 1.365(8) .
C47 N17 1.299(8) .
C48 C49 1.535(8) .
C48 N17 1.435(8) .
C49 C50 1.397(8) .
C49 C54 1.398(9) .
C50 C51 1.399(8) .
C51 C24 1.508(8) 3_675
C51 C52 1.390(9) .
C52 C53 1.402(8) .
C53 C54 1.384(8) .
C55 N20 1.126(8) .
C55 N21 1.347(9) .
C56 N18 1.155(8) 4_686
C56 N21 1.317(9) .
C57 N22 1.105(8) .
C57 N23 1.363(9) .
C58 N23 1.343(11) .
C58 N24 1.156(11) .
N2 Ni3 1.998(4) 3_675
N18 C56 1.155(8) 4_585
N19 C16 1.350(7) 3_675
N19 C17 1.378(7) 3_675
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 -0.012 0.390 -0.034 2371 459 ' '
2 0.000 0.500 0.500 69 10 ' '
3 0.500 0.000 1.000 69 10 ' '
