#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/44/4344410.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_4344410
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            'C120 H134 Cl2 N38 Ni8 O15'
_chemical_formula_weight         2889.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.464(4)
_cell_angle_beta                 101.282(3)
_cell_angle_gamma                105.505(4)
_cell_formula_units_Z            1
_cell_length_a                   14.6150(6)
_cell_length_b                   15.7470(7)
_cell_length_c                   17.0646(7)
_cell_measurement_reflns_used    5888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.84
_cell_volume                     3262.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34029
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        50
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         11441
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0652
_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)+(0.0959P)²+0.8432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                7123
_reflns_number_total             11441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01844_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 4344404--4344414.cif.'
_cod_original_cell_volume        3262.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4344410
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.37290(5) 0.27956(5) 0.14885(5) 0.0397(2) Uani 1 1 d .
Ni2 Ni 0.78875(5) 0.61372(5) 0.37015(5) 0.0387(2) Uani 1 1 d .
Ni3 Ni 0.83020(5) 0.45658(5) 0.64542(5) 0.0412(2) Uani 1 1 d .
Ni4 Ni 0.41045(6) 0.11694(5) 0.41721(5) 0.0442(2) Uani 1 1 d .
C1 C 0.5990(4) 0.7841(4) 0.6964(4) 0.0418(14) Uani 1 1 d .
H1A H 0.5311 0.7438 0.6632 0.050 Uiso 1 1 calc R
C2 C 0.7446(4) 0.8510(4) 0.7971(4) 0.0476(15) Uani 1 1 d .
C3 C 0.7483(4) 0.8916(4) 0.7384(4) 0.0488(15) Uani 1 1 d .
C4 C 0.8379(5) 0.9667(5) 0.7400(5) 0.070(2) Uani 1 1 d .
H4A H 0.8178 0.9816 0.6915 0.084 Uiso 1 1 calc R
H4B H 0.8890 0.9396 0.7324 0.084 Uiso 1 1 calc R
H4C H 0.8644 1.0270 0.7972 0.084 Uiso 1 1 calc R
C5 C 0.8113(5) 0.8704(5) 0.8796(4) 0.0543(16) Uani 1 1 d .
H5A H 0.8776 0.9160 0.9023 0.065 Uiso 1 1 calc R
C6 C 0.8517(5) 0.8427(5) 1.0061(4) 0.0603(17) Uani 1 1 d .
H6A H 0.8176 0.8467 1.0501 0.072 Uiso 1 1 calc R
H6B H 0.9076 0.9066 1.0316 0.072 Uiso 1 1 calc R
C7 C 0.8924(4) 0.7619(5) 0.9911(4) 0.0522(16) Uani 1 1 d .
C8 C 0.8997(6) 0.7225(6) 1.0505(5) 0.073(2) Uani 1 1 d .
H8A H 0.8759 0.7442 1.0986 0.088 Uiso 1 1 calc R
C9 C 0.9414(7) 0.6523(7) 1.0398(6) 0.098(3) Uani 1 1 d .
H9A H 0.9470 0.6285 1.0817 0.118 Uiso 1 1 calc R
C10 C 0.9751(6) 0.6161(6) 0.9686(5) 0.070(2) Uani 1 1 d .
H10A H 1.0018 0.5672 0.9613 0.084 Uiso 1 1 calc R
C11 C 0.9687(4) 0.6538(5) 0.9076(4) 0.0524(16) Uani 1 1 d .
C12 C 0.9265(4) 0.7250(5) 0.9193(4) 0.0534(16) Uani 1 1 d .
H12A H 0.9208 0.7488 0.8774 0.064 Uiso 1 1 calc R
C13 C 1.0173(5) 0.6234(6) 0.8351(4) 0.0596(18) Uani 1 1 d .
H13A H 1.0803 0.6783 0.8534 0.072 Uiso 1 1 calc R
H13B H 1.0334 0.5665 0.8322 0.072 Uiso 1 1 calc R
C14 C 0.9743(4) 0.6594(5) 0.7144(4) 0.0486(15) Uani 1 1 d .
H14A H 1.0266 0.7221 0.7500 0.058 Uiso 1 1 calc R
C15 C 0.9128(4) 0.6296(4) 0.6233(4) 0.0422(14) Uani 1 1 d .
C16 C 0.9091(4) 0.6741(4) 0.5684(4) 0.0448(14) Uani 1 1 d .
C17 C 0.7988(4) 0.5222(4) 0.4947(4) 0.0412(14) Uani 1 1 d .
H17A H 0.7476 0.4632 0.4479 0.049 Uiso 1 1 calc R
C18 C 0.9669(5) 0.7768(5) 0.5868(5) 0.0656(19) Uani 1 1 d .
H18A H 0.9452 0.7835 0.5335 0.079 Uiso 1 1 calc R
H18B H 1.0376 0.7890 0.6026 0.079 Uiso 1 1 calc R
H18C H 0.9554 0.8245 0.6362 0.079 Uiso 1 1 calc R
C19 C 0.6865(4) 0.7446(4) 0.4896(4) 0.0417(13) Uani 1 1 d .
H19A H 0.7044 0.7373 0.5413 0.050 Uiso 1 1 calc R
C20 C 0.6722(4) 0.7325(4) 0.3578(4) 0.0435(14) Uani 1 1 d .
C21 C 0.6228(4) 0.7913(4) 0.3968(4) 0.0460(14) Uani 1 1 d .
C22 C 0.5668(6) 0.8412(6) 0.3594(5) 0.077(2) Uani 1 1 d .
H22A H 0.5413 0.8784 0.4034 0.092 Uiso 1 1 calc R
H22B H 0.5114 0.7913 0.3048 0.092 Uiso 1 1 calc R
H22C H 0.6116 0.8860 0.3459 0.092 Uiso 1 1 calc R
C23 C 0.6938(4) 0.7002(4) 0.2750(4) 0.0461(14) Uani 1 1 d .
H23A H 0.6708 0.7187 0.2320 0.055 Uiso 1 1 calc R
C24 C 0.7664(5) 0.6098(5) 0.1766(4) 0.0489(15) Uani 1 1 d .
H24A H 0.8360 0.6153 0.1897 0.059 Uiso 1 1 calc R
H24B H 0.7589 0.6530 0.1503 0.059 Uiso 1 1 calc R
C25 C 0.6984(5) 0.5029(5) 0.1077(4) 0.0466(15) Uani 1 1 d .
C26 C 0.7376(5) 0.4356(6) 0.0593(5) 0.0633(18) Uani 1 1 d .
H26A H 0.8072 0.4569 0.0723 0.076 Uiso 1 1 calc R
C27 C 0.6794(6) 0.3423(6) -0.0048(5) 0.075(2) Uani 1 1 d .
H27A H 0.7087 0.2996 -0.0350 0.091 Uiso 1 1 calc R
C28 C 0.5752(6) 0.3083(5) -0.0268(5) 0.067(2) Uani 1 1 d .
H28A H 0.5352 0.2429 -0.0720 0.081 Uiso 1 1 calc R
C29 C 0.5303(5) 0.3700(5) 0.0173(4) 0.0462(15) Uani 1 1 d .
C30 C 0.5933(4) 0.4666(5) 0.0844(4) 0.0444(14) Uani 1 1 d .
H30A H 0.5642 0.5091 0.1153 0.053 Uiso 1 1 calc R
C31 C 0.4173(5) 0.3354(5) -0.0101(4) 0.0527(16) Uani 1 1 d .
H31A H 0.3948 0.3690 -0.0421 0.063 Uiso 1 1 calc R
H31B H 0.3876 0.2640 -0.0519 0.063 Uiso 1 1 calc R
C32 C 0.3541(4) 0.4293(5) 0.0952(4) 0.0445(14) Uani 1 1 d .
H32A H 0.3563 0.4690 0.0667 0.053 Uiso 1 1 calc R
C33 C 0.3208(4) 0.4506(4) 0.1737(4) 0.0411(13) Uani 1 1 d .
C34 C 0.2806(4) 0.5177(4) 0.2171(4) 0.0448(14) Uani 1 1 d .
C35 C 0.2845(4) 0.4206(4) 0.2766(4) 0.0437(14) Uani 1 1 d .
H35A H 0.2763 0.3916 0.3140 0.052 Uiso 1 1 calc R
C36 C 0.2629(6) 0.5997(6) 0.2024(5) 0.072(2) Uani 1 1 d .
H36A H 0.2337 0.6327 0.2450 0.087 Uiso 1 1 calc R
H36B H 0.2176 0.5722 0.1416 0.087 Uiso 1 1 calc R
H36C H 0.3260 0.6472 0.2110 0.087 Uiso 1 1 calc R
C37 C 0.5833(4) 0.4581(4) 0.2821(4) 0.0402(13) Uani 1 1 d .
H37A H 0.5603 0.5079 0.3107 0.048 Uiso 1 1 calc R
C38 C 0.6839(4) 0.3829(4) 0.2445(4) 0.0401(13) Uani 1 1 d .
C39 C 0.5856(4) 0.3179(4) 0.1964(4) 0.0417(13) Uani 1 1 d .
C40 C 0.7785(5) 0.3661(5) 0.2423(5) 0.0647(19) Uani 1 1 d .
H40A H 0.7625 0.2976 0.1995 0.078 Uiso 1 1 calc R
H40B H 0.8167 0.3801 0.3016 0.078 Uiso 1 1 calc R
H40C H 0.8176 0.4096 0.2242 0.078 Uiso 1 1 calc R
C41 C 0.5392(5) 0.2170(4) 0.1244(4) 0.0460(14) Uani 1 1 d .
H41A H 0.5780 0.1798 0.1058 0.055 Uiso 1 1 calc R
C42 C 0.3950(5) 0.0720(5) 0.0151(4) 0.0603(18) Uani 1 1 d .
H42A H 0.4459 0.0521 -0.0076 0.072 Uiso 1 1 calc R
H42B H 0.3433 0.0643 -0.0353 0.072 Uiso 1 1 calc R
C43 C 0.3486(5) 0.0045(4) 0.0510(4) 0.0514(16) Uani 1 1 d .
C44 C 0.2473(5) -0.0629(5) 0.0058(5) 0.068(2) Uani 1 1 d .
H44A H 0.2088 -0.0665 -0.0467 0.081 Uiso 1 1 calc R
C45 C 0.2057(6) -0.1234(5) 0.0401(6) 0.077(2) Uani 1 1 d .
H45A H 0.1383 -0.1670 0.0107 0.092 Uiso 1 1 calc R
C46 C 0.2610(6) -0.1213(5) 0.1171(5) 0.0667(19) Uani 1 1 d .
H46A H 0.2305 -0.1626 0.1390 0.080 Uiso 1 1 calc R
C47 C 0.3609(5) -0.0584(4) 0.1610(4) 0.0531(16) Uani 1 1 d .
C48 C 0.4029(5) 0.0045(4) 0.1271(4) 0.0544(16) Uani 1 1 d .
H48A H 0.4703 0.0482 0.1571 0.065 Uiso 1 1 calc R
C49 C 0.4225(5) -0.0616(5) 0.2402(4) 0.0608(18) Uani 1 1 d .
H49A H 0.3789 -0.1087 0.2532 0.073 Uiso 1 1 calc R
H49B H 0.4735 -0.0864 0.2234 0.073 Uiso 1 1 calc R
C50 C 0.5676(5) 0.0852(5) 0.3439(4) 0.0504(15) Uani 1 1 d .
H50A H 0.6038 0.0592 0.3081 0.060 Uiso 1 1 calc R
C51 C 0.6156(4) 0.1813(4) 0.4239(4) 0.0428(14) Uani 1 1 d .
C52 C 0.7125(4) 0.2511(4) 0.4670(4) 0.0432(14) Uani 1 1 d .
C53 C 0.6182(4) 0.2982(4) 0.5457(4) 0.0421(14) Uani 1 1 d .
H53A H 0.5978 0.3357 0.5915 0.051 Uiso 1 1 calc R
C54 C 0.8009(5) 0.2532(5) 0.4358(5) 0.071(2) Uani 1 1 d .
H54A H 0.8590 0.3119 0.4805 0.085 Uiso 1 1 calc R
H54B H 0.7864 0.2549 0.3792 0.085 Uiso 1 1 calc R
H54C H 0.8143 0.1944 0.4276 0.085 Uiso 1 1 calc R
C55 C 0.2393(7) -0.0215(7) 0.4241(7) 0.112(3) Uani 1 1 d U
H55A H 0.2380 0.0382 0.4652 0.134 Uiso 1 1 calc R
C56 C 0.1752(10) -0.1991(9) 0.3393(8) 0.155(4) Uani 1 1 d DU
H56A H 0.2420 -0.1823 0.3346 0.186 Uiso 1 1 calc R
H56B H 0.1667 -0.2458 0.3635 0.186 Uiso 1 1 calc R
C57 C 0.0950(10) -0.2471(10) 0.2456(8) 0.173(5) Uani 1 1 d DU
H57A H 0.1022 -0.3061 0.2051 0.207 Uiso 1 1 calc R
H57B H 0.1033 -0.2003 0.2222 0.207 Uiso 1 1 calc R
H57C H 0.0290 -0.2651 0.2505 0.207 Uiso 1 1 calc R
C58 C 0.0827(8) -0.1120(10) 0.4400(9) 0.158(4) Uani 1 1 d DU
H58A H 0.1078 -0.0565 0.5012 0.190 Uiso 1 1 calc R
H58B H 0.0640 -0.1736 0.4442 0.190 Uiso 1 1 calc R
C59 C -0.0118(10) -0.1096(12) 0.3848(10) 0.204(6) Uani 1 1 d DU
H59A H -0.0601 -0.1098 0.4156 0.245 Uiso 1 1 calc R
H59B H -0.0407 -0.1675 0.3257 0.245 Uiso 1 1 calc R
H59C H 0.0063 -0.0501 0.3785 0.245 Uiso 1 1 calc R
C60 C 0.9834(5) 0.5884(5) 0.3662(4) 0.0528(16) Uani 1 1 d .
H60A H 0.9727 0.5541 0.3992 0.063 Uiso 1 1 calc R
N1 N 0.6546(4) 0.8483(3) 0.6736(3) 0.0454(12) Uani 1 1 d .
N2 N 0.6473(3) 0.7830(3) 0.7678(3) 0.0420(11) Uani 1 1 d .
N3 N 0.7815(4) 0.8259(4) 0.9230(3) 0.0494(12) Uani 1 1 d .
N4 N 0.9543(3) 0.5966(4) 0.7441(3) 0.0495(12) Uani 1 1 d .
N5 N 0.8406(3) 0.5317(3) 0.5750(3) 0.0429(11) Uani 1 1 d .
N6 N 0.8358(3) 0.6043(4) 0.4856(3) 0.0418(11) Uani 1 1 d .
N7 N 0.6325(3) 0.7998(3) 0.4817(3) 0.0459(12) Uani 1 1 d .
N8 N 0.7121(3) 0.7013(3) 0.4174(3) 0.0413(11) Uani 1 1 d .
N9 N 0.7457(3) 0.6451(4) 0.2615(3) 0.0461(12) Uani 1 1 d .
N10 N 0.3799(3) 0.3546(4) 0.0671(3) 0.0442(12) Uani 1 1 d .
N11 N 0.3239(3) 0.3899(3) 0.2124(3) 0.0437(12) Uani 1 1 d .
N12 N 0.2571(3) 0.4979(4) 0.2830(3) 0.0457(12) Uani 1 1 d .
N13 N 0.6825(3) 0.4750(3) 0.2995(3) 0.0406(11) Uani 1 1 d .
N14 N 0.5219(3) 0.3663(3) 0.2216(3) 0.0387(11) Uani 1 1 d .
N15 N 0.4418(4) 0.1781(3) 0.0855(3) 0.0491(12) Uani 1 1 d .
N16 N 0.4726(4) 0.0361(3) 0.3231(3) 0.0508(13) Uani 1 1 d .
N17 N 0.5557(3) 0.2115(4) 0.4739(3) 0.0436(11) Uani 1 1 d .
N18 N 0.7151(3) 0.3273(3) 0.5463(3) 0.0439(11) Uani 1 1 d .
N19 N 0.1643(7) -0.1059(7) 0.4015(7) 0.132(3) Uani 1 1 d U
O1 O 0.6617(7) 0.9169(10) 0.1987(7) 0.217(5) Uani 1 1 d .
O2 O 0.8060(12) 1.0219(7) 0.2127(7) 0.266(8) Uani 1 1 d .
O3 O 0.7908(7) 1.0003(7) 0.3329(4) 0.174(4) Uani 1 1 d .
O4 O 0.7914(10) 0.8746(7) 0.2055(7) 0.205(5) Uani 1 1 d .
O5 O 0.3094(4) -0.0157(4) 0.3956(4) 0.0915(16) Uani 1 1 d U
O6 O 1.0659(3) 0.6051(3) 0.3500(3) 0.0637(12) Uani 1 1 d .
O7 O 0.9177(3) 0.6150(3) 0.3406(3) 0.0556(11) Uani 1 1 d .
Cl1 Cl 0.7686(2) 0.9568(2) 0.24118(16) 0.1054(8) Uani 1 1 d .
O1W O 0.5000 0.5000 0.5000 0.312(10) Uiso 1 2 d S
H1WA H 0.4653 0.4612 0.5158 0.467 Uiso 0.50 1 d PR
H1WB H 0.4635 0.4936 0.4510 0.467 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'
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'
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
N14 Ni1 N11 94.50(18) . .
N14 Ni1 N2 94.96(18) . 2_666
N11 Ni1 N2 94.21(18) . 2_666
N14 Ni1 N3 172.72(19) . 2_666
N11 Ni1 N3 89.94(18) . 2_666
N2 Ni1 N3 78.94(19) 2_666 2_666
N14 Ni1 N15 79.20(18) . .
N11 Ni1 N15 172.84(19) . .
N2 Ni1 N15 89.75(18) 2_666 .
N3 Ni1 N15 96.67(18) 2_666 .
N14 Ni1 N10 88.38(18) . .
N11 Ni1 N10 78.46(18) . .
N2 Ni1 N10 172.18(17) 2_666 .
N3 Ni1 N10 98.17(19) 2_666 .
N15 Ni1 N10 97.83(17) . .
N13 Ni2 N8 104.08(18) . .
N13 Ni2 N6 95.29(19) . .
N8 Ni2 N6 95.52(18) . .
N13 Ni2 O7 109.95(17) . .
N8 Ni2 O7 143.32(18) . .
N6 Ni2 O7 94.61(17) . .
N13 Ni2 N9 91.61(18) . .
N8 Ni2 N9 78.96(18) . .
N6 Ni2 N9 172.06(19) . .
O7 Ni2 N9 86.69(17) . .
N5 Ni3 N12 104.59(19) . 2_666
N5 Ni3 O6 113.49(18) . 2_766
N12 Ni3 O6 138.98(19) 2_666 2_766
N5 Ni3 N18 97.62(19) . .
N12 Ni3 N18 94.17(18) 2_666 .
O6 Ni3 N18 95.36(18) 2_766 .
N5 Ni3 N4 78.8(2) . .
N12 Ni3 N4 87.87(18) 2_666 .
O6 Ni3 N4 85.10(18) 2_766 .
N18 Ni3 N4 176.25(19) . .
N1 Ni4 N17 106.00(19) 2_666 .
N1 Ni4 O5 107.2(2) 2_666 .
N17 Ni4 O5 145.1(2) . .
N1 Ni4 N7 95.23(18) 2_666 2_666
N17 Ni4 N7 94.67(18) . 2_666
O5 Ni4 N7 92.76(19) . 2_666
N1 Ni4 N16 89.81(18) 2_666 .
N17 Ni4 N16 79.55(18) . .
O5 Ni4 N16 90.1(2) . .
N7 Ni4 N16 173.2(2) 2_666 .
N2 C1 N1 114.9(5) . .
N2 C2 C3 107.5(5) . .
N2 C2 C5 116.7(5) . .
C3 C2 C5 135.4(6) . .
N1 C3 C2 108.2(5) . .
N1 C3 C4 123.8(6) . .
C2 C3 C4 127.9(6) . .
N3 C5 C2 120.4(6) . .
N3 C6 C7 112.9(5) . .
C8 C7 C12 117.0(6) . .
C8 C7 C6 121.0(6) . .
C12 C7 C6 122.0(6) . .
C9 C8 C7 121.3(6) . .
C8 C9 C10 121.4(7) . .
C9 C10 C11 118.8(7) . .
C12 C11 C10 119.1(6) . .
C12 C11 C13 121.5(6) . .
C10 C11 C13 119.1(6) . .
C7 C12 C11 122.3(6) . .
N4 C13 C11 114.4(5) . .
N4 C14 C15 117.5(6) . .
C16 C15 N5 108.9(5) . .
C16 C15 C14 135.3(6) . .
N5 C15 C14 115.7(5) . .
N6 C16 C15 107.5(5) . .
N6 C16 C18 121.6(6) . .
C15 C16 C18 130.9(6) . .
N5 C17 N6 114.9(5) . .
N8 C19 N7 114.4(5) . .
C21 C20 N8 108.8(5) . .
C21 C20 C23 135.7(6) . .
N8 C20 C23 115.4(5) . .
N7 C21 C20 108.3(5) . .
N7 C21 C22 122.6(5) . .
C20 C21 C22 129.1(6) . .
N9 C23 C20 118.5(5) . .
N9 C24 C25 113.8(4) . .
C26 C25 C30 115.9(6) . .
C26 C25 C24 120.9(5) . .
C30 C25 C24 123.0(5) . .
C27 C26 C25 122.5(6) . .
C26 C27 C28 120.3(6) . .
C29 C28 C27 120.8(6) . .
C28 C29 C30 117.4(6) . .
C28 C29 C31 121.0(6) . .
C30 C29 C31 121.6(5) . .
C29 C30 C25 123.0(5) . .
N10 C31 C29 113.8(5) . .
N10 C32 C33 117.7(5) . .
N11 C33 C34 109.8(5) . .
N11 C33 C32 116.4(5) . .
C34 C33 C32 133.6(6) . .
N12 C34 C33 107.2(5) . .
N12 C34 C36 121.8(5) . .
C33 C34 C36 131.0(5) . .
N11 C35 N12 114.0(5) . .
N14 C37 N13 114.8(5) . .
C39 C38 N13 107.1(5) . .
C39 C38 C40 129.9(5) . .
N13 C38 C40 123.0(5) . .
C38 C39 N14 109.8(5) . .
C38 C39 C41 133.3(5) . .
N14 C39 C41 116.8(5) . .
N15 C41 C39 118.7(5) . .
N15 C42 C43 111.9(5) . .
C48 C43 C44 117.8(6) . .
C48 C43 C42 122.3(6) . .
C44 C43 C42 119.9(6) . .
C45 C44 C43 119.1(7) . .
C44 C45 C46 122.2(7) . .
C47 C46 C45 119.9(7) . .
C46 C47 C48 118.1(7) . .
C46 C47 C49 119.8(6) . .
C48 C47 C49 122.1(6) . .
C43 C48 C47 122.9(6) . .
N16 C49 C47 113.8(5) . .
N16 C50 C51 117.9(5) . .
C52 C51 N17 109.6(5) . .
C52 C51 C50 133.9(5) . .
N17 C51 C50 116.3(5) . .
C51 C52 N18 107.7(5) . .
C51 C52 C54 128.5(5) . .
N18 C52 C54 123.7(5) . .
N17 C53 N18 113.9(5) . .
O5 C55 N19 125.5(10) . .
C57 C56 N19 108.9(11) . .
N19 C58 C59 113.9(11) . .
O7 C60 O6 123.3(6) . .
C1 N1 C3 103.9(5) . .
C1 N1 Ni4 121.3(4) . 2_666
C3 N1 Ni4 133.2(4) . 2_666
C1 N2 C2 105.5(5) . .
C1 N2 Ni1 142.0(4) . 2_666
C2 N2 Ni1 112.5(4) . 2_666
C5 N3 C6 120.3(6) . .
C5 N3 Ni1 111.3(4) . 2_666
C6 N3 Ni1 128.2(4) . 2_666
C14 N4 C13 118.9(6) . .
C14 N4 Ni3 112.9(4) . .
C13 N4 Ni3 128.2(5) . .
C17 N5 C15 103.8(5) . .
C17 N5 Ni3 141.2(4) . .
C15 N5 Ni3 114.9(4) . .
C17 N6 C16 104.9(5) . .
C17 N6 Ni2 124.6(4) . .
C16 N6 Ni2 130.5(4) . .
C19 N7 C21 104.6(4) . .
C19 N7 Ni4 124.3(4) . 2_666
C21 N7 Ni4 131.0(4) . 2_666
C19 N8 C20 103.9(4) . .
C19 N8 Ni2 142.1(4) . .
C20 N8 Ni2 113.9(3) . .
C23 N9 C24 119.1(5) . .
C23 N9 Ni2 113.2(4) . .
C24 N9 Ni2 127.7(4) . .
C32 N10 C31 117.7(5) . .
C32 N10 Ni1 113.3(4) . .
C31 N10 Ni1 128.9(4) . .
C35 N11 C33 104.1(5) . .
C35 N11 Ni1 141.5(4) . .
C33 N11 Ni1 114.1(3) . .
C35 N12 C34 104.9(4) . .
C35 N12 Ni3 123.8(4) . 2_666
C34 N12 Ni3 129.6(4) . 2_666
C37 N13 C38 104.3(5) . .
C37 N13 Ni2 121.6(4) . .
C38 N13 Ni2 132.9(4) . .
C37 N14 C39 104.1(4) . .
C37 N14 Ni1 142.1(4) . .
C39 N14 Ni1 113.5(3) . .
C41 N15 C42 117.7(5) . .
C41 N15 Ni1 111.7(4) . .
C42 N15 Ni1 130.1(4) . .
C50 N16 C49 118.2(5) . .
C50 N16 Ni4 112.1(4) . .
C49 N16 Ni4 129.7(4) . .
C53 N17 C51 104.5(4) . .
C53 N17 Ni4 141.5(4) . .
C51 N17 Ni4 113.9(4) . .
C53 N18 C52 104.3(5) . .
C53 N18 Ni3 124.3(4) . .
C52 N18 Ni3 131.4(4) . .
C55 N19 C58 124.8(11) . .
C55 N19 C56 113.9(9) . .
C58 N19 C56 120.9(9) . .
C55 O5 Ni4 123.4(6) . .
C60 O6 Ni3 131.7(4) . 2_766
C60 O7 Ni2 131.0(4) . .
O2 Cl1 O4 111.2(8) . .
O2 Cl1 O3 113.1(6) . .
O4 Cl1 O3 114.6(7) . .
O2 Cl1 O1 106.0(9) . .
O4 Cl1 O1 102.4(8) . .
O3 Cl1 O1 108.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N14 2.037(4) .
Ni1 N11 2.044(4) .
Ni1 N2 2.051(5) 2_666
Ni1 N3 2.156(5) 2_666
Ni1 N15 2.156(5) .
Ni1 N10 2.158(5) .
Ni2 N13 1.998(4) .
Ni2 N8 2.025(4) .
Ni2 N6 2.033(5) .
Ni2 O7 2.040(4) .
Ni2 N9 2.126(5) .
Ni3 N5 1.992(5) .
Ni3 N12 2.008(4) 2_666
Ni3 O6 2.015(4) 2_766
Ni3 N18 2.037(5) .
Ni3 N4 2.167(5) .
Ni4 N1 1.996(5) 2_666
Ni4 N17 2.005(5) .
Ni4 O5 2.050(5) .
Ni4 N7 2.039(4) 2_666
Ni4 N16 2.141(5) .
C1 N2 1.292(7) .
C1 N1 1.353(7) .
C2 N2 1.379(7) .
C2 C3 1.388(8) .
C2 C5 1.411(9) .
C3 N1 1.367(8) .
C3 C4 1.499(8) .
C5 N3 1.266(8) .
C6 N3 1.456(8) .
C6 C7 1.498(9) .
C7 C8 1.385(9) .
C7 C12 1.383(8) .
C8 C9 1.367(10) .
C9 C10 1.369(10) .
C10 C11 1.389(9) .
C11 C12 1.385(9) .
C11 C13 1.522(8) .
C13 N4 1.467(8) .
C14 N4 1.273(7) .
C14 C15 1.446(8) .
C15 C16 1.377(8) .
C15 N5 1.395(7) .
C16 N6 1.376(7) .
C16 C18 1.480(8) .
C17 N5 1.317(7) .
C17 N6 1.344(7) .
C19 N8 1.332(6) .
C19 N7 1.346(7) .
C20 C21 1.371(7) .
C20 N8 1.390(7) .
C20 C23 1.429(7) .
C21 N7 1.374(7) .
C21 C22 1.495(9) .
C23 N9 1.281(7) .
C24 N9 1.455(7) .
C24 C25 1.508(8) .
C25 C26 1.396(8) .
C25 C30 1.398(8) .
C26 C27 1.329(10) .
C27 C28 1.389(10) .
C28 C29 1.375(8) .
C29 C30 1.387(8) .
C29 C31 1.502(8) .
C31 N10 1.475(7) .
C32 N10 1.271(7) .
C32 C33 1.459(7) .
C33 N11 1.365(7) .
C33 C34 1.373(7) .
C34 N12 1.361(7) .
C34 C36 1.487(9) .
C35 N11 1.317(6) .
C35 N12 1.351(7) .
C37 N14 1.310(7) .
C37 N13 1.352(7) .
C38 C39 1.368(8) .
C38 N13 1.387(7) .
C38 C40 1.480(7) .
C39 N14 1.381(6) .
C39 C41 1.427(8) .
C41 N15 1.297(7) .
C42 N15 1.473(7) .
C42 C43 1.504(9) .
C43 C48 1.383(9) .
C43 C44 1.406(9) .
C44 C45 1.377(10) .
C45 C46 1.384(10) .
C46 C47 1.371(9) .
C47 C48 1.401(9) .
C47 C49 1.497(9) .
C49 N16 1.472(7) .
C50 N16 1.291(7) .
C50 C51 1.435(8) .
C51 C52 1.369(8) .
C51 N17 1.381(6) .
C52 N18 1.391(7) .
C52 C54 1.488(8) .
C53 N17 1.328(7) .
C53 N18 1.363(7) .
C55 O5 1.215(9) .
C55 N19 1.328(11) .
C56 C57 1.528(5) .
C56 N19 1.503(14) .
C58 N19 1.469(13) .
C58 C59 1.530(5) .
C60 O7 1.220(7) .
C60 O6 1.272(7) .
N1 Ni4 1.996(5) 2_666
N2 Ni1 2.051(5) 2_666
N3 Ni1 2.156(5) 2_666
N7 Ni4 2.039(4) 2_666
N12 Ni3 2.008(4) 2_666
O1 Cl1 1.425(10) .
O2 Cl1 1.336(9) .
O3 Cl1 1.360(7) .
O4 Cl1 1.357(9) .
O6 Ni3 2.015(4) 2_766
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 -0.019 0.105 0.161 16 1 ' '
2 0.019 0.895 0.839 16 1 ' '
3 0.329 0.874 0.798 14 1 ' '
4 0.671 0.126 0.202 14 1 ' '
