#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/44/4344414.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_4344414
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            'C124 H126 N42 Ni9 O7 S4'
_chemical_formula_weight         2973.30
_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                113.538(3)
_cell_angle_beta                 106.753(3)
_cell_angle_gamma                102.118(3)
_cell_formula_units_Z            1
_cell_length_a                   14.8480(5)
_cell_length_b                   16.6691(5)
_cell_length_c                   17.8985(6)
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.193
_cell_measurement_theta_min      3.4310
_cell_volume                     3612.6(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 0.997
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25279
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        50
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         12703
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0845P)²+0.2081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                8828
_reflns_number_total             12703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01844_si_002.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 4344404--4344414.cif.'
_cod_original_cell_volume        3612.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4344414
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.87834(4) 0.73123(3) 0.09849(3) 0.03249(15) Uani 1 1 d . . .
Ni2 Ni 0.48206(4) 0.64941(3) -0.19388(3) 0.03286(15) Uani 1 1 d . . .
Ni3 Ni 0.64678(4) 0.77275(3) 0.34069(3) 0.03638(16) Uani 1 1 d . . .
Ni4 Ni 0.24916(4) 0.69500(3) 0.04208(4) 0.03656(16) Uani 1 1 d . . .
Ni5 Ni 0.0000 0.5000 0.5000 0.0908(4) Uani 1 2 d S . .
C1 C 0.3095(3) 0.4759(3) -0.3083(3) 0.0361(10) Uani 1 1 d . . .
C2 C 0.2756(3) 0.5431(3) -0.3271(3) 0.0426(11) Uani 1 1 d . . .
H2 H 0.2096 0.5255 -0.3671 0.051 Uiso 1 1 calc R . .
C3 C 0.3064(4) 0.6984(3) -0.3050(3) 0.0520(12) Uani 1 1 d . . .
H3A H 0.2469 0.6660 -0.3614 0.062 Uiso 1 1 calc R . .
H3B H 0.3596 0.7367 -0.3114 0.062 Uiso 1 1 calc R . .
C4 C 0.2821(3) 0.7618(3) -0.2325(3) 0.0438(11) Uani 1 1 d . . .
C5 C 0.3170(4) 0.8585(3) -0.2004(4) 0.0561(13) Uani 1 1 d . . .
H5 H 0.3586 0.8843 -0.2216 0.067 Uiso 1 1 calc R . .
C6 C 0.2906(4) 0.9164(3) -0.1374(4) 0.0612(14) Uani 1 1 d . . .
H6 H 0.3144 0.9811 -0.1158 0.073 Uiso 1 1 calc R . .
C7 C 0.2284(4) 0.8773(3) -0.1069(4) 0.0567(13) Uani 1 1 d . . .
H7 H 0.2100 0.9162 -0.0649 0.068 Uiso 1 1 calc R . .
C8 C 0.1930(3) 0.7820(3) -0.1371(3) 0.0457(11) Uani 1 1 d . . .
C9 C 0.2217(3) 0.7257(3) -0.1994(3) 0.0431(11) Uani 1 1 d . . .
H9 H 0.1993 0.6613 -0.2194 0.052 Uiso 1 1 calc R . .
C10 C 0.1165(4) 0.7392(3) -0.1094(4) 0.0528(13) Uani 1 1 d . . .
H10A H 0.1132 0.7895 -0.0599 0.063 Uiso 1 1 calc R . .
H10B H 0.0502 0.7082 -0.1590 0.063 Uiso 1 1 calc R . .
C11 C 0.0914(3) 0.5828(3) -0.1392(3) 0.0464(11) Uani 1 1 d . . .
H11 H 0.0430 0.5626 -0.1960 0.056 Uiso 1 1 calc R . .
C12 C 0.1148(3) 0.5160(3) -0.1125(3) 0.0382(10) Uani 1 1 d . . .
C13 C 0.0827(3) 0.4195(3) -0.1521(3) 0.0405(10) Uani 1 1 d . . .
C14 C 0.1926(3) 0.4806(2) -0.0169(3) 0.0355(10) Uani 1 1 d . . .
H14 H 0.2357 0.4856 0.0355 0.043 Uiso 1 1 calc R . .
C15 C 0.0091(4) 0.3473(3) -0.2451(3) 0.0568(13) Uani 1 1 d . . .
H15A H 0.0013 0.2855 -0.2526 0.085 Uiso 1 1 calc R . .
H15B H 0.0336 0.3552 -0.2868 0.085 Uiso 1 1 calc R . .
H15C H -0.0552 0.3545 -0.2560 0.085 Uiso 1 1 calc R . .
C16 C 0.3696(3) 0.6549(3) -0.0669(3) 0.0358(10) Uani 1 1 d . . .
H16 H 0.3371 0.5906 -0.0905 0.043 Uiso 1 1 calc R . .
C17 C 0.4163(3) 0.8060(3) 0.0137(3) 0.0374(10) Uani 1 1 d . . .
C18 C 0.4627(3) 0.7867(3) -0.0442(3) 0.0379(10) Uani 1 1 d . . .
C19 C 0.4229(4) 0.8971(3) 0.0827(3) 0.0586(14) Uani 1 1 d . . .
H19A H 0.3797 0.8852 0.1110 0.088 Uiso 1 1 calc R . .
H19B H 0.4018 0.9326 0.0549 0.088 Uiso 1 1 calc R . .
H19C H 0.4916 0.9323 0.1269 0.088 Uiso 1 1 calc R . .
C20 C 0.5227(3) 0.8419(3) -0.0684(3) 0.0417(11) Uani 1 1 d . . .
H20 H 0.5455 0.9073 -0.0370 0.050 Uiso 1 1 calc R . .
C21 C 0.6075(4) 0.8541(3) -0.1604(4) 0.0559(13) Uani 1 1 d . . .
H21A H 0.6082 0.9178 -0.1344 0.067 Uiso 1 1 calc R . .
H21B H 0.5770 0.8268 -0.2250 0.067 Uiso 1 1 calc R . .
C22 C 0.7149(4) 0.8583(3) -0.1313(3) 0.0463(12) Uani 1 1 d . . .
C23 C 0.7595(4) 0.8416(3) -0.1905(4) 0.0600(14) Uani 1 1 d . . .
H23 H 0.7221 0.8261 -0.2492 0.072 Uiso 1 1 calc R . .
C24 C 0.8589(4) 0.8474(4) -0.1646(4) 0.0643(15) Uani 1 1 d . . .
H24 H 0.8872 0.8341 -0.2061 0.077 Uiso 1 1 calc R . .
C25 C 0.9158(4) 0.8729(3) -0.0771(4) 0.0582(14) Uani 1 1 d . . .
H25 H 0.9832 0.8786 -0.0595 0.070 Uiso 1 1 calc R . .
C26 C 0.8737(3) 0.8903(3) -0.0151(3) 0.0444(11) Uani 1 1 d . . .
C27 C 0.7736(3) 0.8816(3) -0.0437(3) 0.0429(11) Uani 1 1 d . . .
H27 H 0.7440 0.8915 -0.0031 0.051 Uiso 1 1 calc R . .
C28 C 0.9378(4) 0.9217(3) 0.0813(3) 0.0497(12) Uani 1 1 d . . .
H28A H 1.0018 0.9140 0.0857 0.060 Uiso 1 1 calc R . .
H28B H 0.9522 0.9882 0.1174 0.060 Uiso 1 1 calc R . .
C29 C 0.8440(3) 0.9063(3) 0.1646(3) 0.0396(10) Uani 1 1 d . . .
H29 H 0.8420 0.9654 0.1765 0.048 Uiso 1 1 calc R . .
C30 C 0.7960(3) 0.8539(3) 0.1979(3) 0.0361(10) Uani 1 1 d . A .
C31 C 0.7424(3) 0.8708(3) 0.2507(3) 0.0400(10) Uani 1 1 d . . .
C32 C 0.7579(3) 0.7378(3) 0.2204(3) 0.0365(10) Uani 1 1 d . . .
H32 H 0.7525 0.6803 0.2186 0.044 Uiso 1 1 calc R A .
C33 C 0.7100(4) 0.9512(3) 0.2851(4) 0.0637(15) Uani 1 1 d . A .
H33A H 0.6745 0.9431 0.3203 0.096 Uiso 1 1 calc R . .
H33B H 0.6661 0.9539 0.2357 0.096 Uiso 1 1 calc R . .
H33C H 0.7684 1.0087 0.3217 0.096 Uiso 1 1 calc R . .
C34 C 0.4694(4) 0.7283(3) 0.3742(3) 0.0523(13) Uani 1 1 d . . .
H34 H 0.4249 0.7146 0.3987 0.063 Uiso 1 1 calc R A .
C35 C 0.4324(4) 0.7220(3) 0.2885(3) 0.0461(11) Uani 1 1 d . A .
C36 C 0.3393(3) 0.7031(3) 0.2282(3) 0.0473(12) Uani 1 1 d . . .
C37 C 0.4516(3) 0.7351(3) 0.1796(3) 0.0380(10) Uani 1 1 d . . .
H37 H 0.4811 0.7447 0.1430 0.046 Uiso 1 1 calc R A .
C38 C 0.2395(4) 0.6742(5) 0.2313(4) 0.0790(18) Uani 1 1 d . A .
H38A H 0.2486 0.6714 0.2854 0.119 Uiso 1 1 calc R . .
H38B H 0.1965 0.6132 0.1805 0.119 Uiso 1 1 calc R . .
H38C H 0.2088 0.7192 0.2299 0.119 Uiso 1 1 calc R . .
C39 C 0.8584(4) 0.6315(4) -0.1259(3) 0.0555(13) Uani 1 1 d . . .
H39A H 0.9122 0.6462 -0.0716 0.083 Uiso 1 1 calc R . .
H39B H 0.8812 0.6720 -0.1481 0.083 Uiso 1 1 calc R . .
H39C H 0.8390 0.5670 -0.1699 0.083 Uiso 1 1 calc R . .
C40 C 0.7697(3) 0.6461(3) -0.1075(3) 0.0350(10) Uani 1 1 d . . .
C41 C 0.6753(3) 0.6785(2) -0.0361(3) 0.0325(9) Uani 1 1 d . . .
H41 H 0.6545 0.6967 0.0103 0.039 Uiso 1 1 calc R . .
C42 C 0.6775(3) 0.6337(3) -0.1647(3) 0.0341(9) Uani 1 1 d . . .
C43 C 0.6352(3) 0.6142(3) -0.2552(3) 0.0414(11) Uani 1 1 d . . .
H43 H 0.6705 0.5988 -0.2909 0.050 Uiso 1 1 calc R . .
C44 C 0.5032(4) 0.5958(3) -0.3797(3) 0.0514(12) Uani 1 1 d . . .
H44A H 0.5562 0.6025 -0.4006 0.062 Uiso 1 1 calc R . .
H44B H 0.4724 0.6408 -0.3832 0.062 Uiso 1 1 calc R . .
C45 C 0.4233(4) 0.4965(3) -0.4415(3) 0.0470(11) Uani 1 1 d . . .
C46 C 0.3319(4) 0.4813(4) -0.5040(3) 0.0595(14) Uani 1 1 d . . .
H46 H 0.3173 0.5324 -0.5053 0.071 Uiso 1 1 calc R . .
C47 C 0.2625(4) 0.3916(4) -0.5641(3) 0.0678(15) Uani 1 1 d . . .
H47 H 0.2018 0.3823 -0.6066 0.081 Uiso 1 1 calc R . .
C48 C 0.2827(4) 0.3142(4) -0.5616(3) 0.0603(14) Uani 1 1 d . . .
H48 H 0.2347 0.2537 -0.6016 0.072 Uiso 1 1 calc R . .
C49 C 0.3735(4) 0.3270(3) -0.5000(3) 0.0508(12) Uani 1 1 d . . .
C50 C 0.4434(4) 0.4193(3) -0.4394(3) 0.0471(12) Uani 1 1 d . . .
H50 H 0.5044 0.4292 -0.3971 0.057 Uiso 1 1 calc R . .
C51 C 0.3974(4) 0.2438(4) -0.5037(3) 0.0621(14) Uani 1 1 d . . .
H51A H 0.3401 0.1875 -0.5491 0.093 Uiso 1 1 d R . .
H51B H 0.4547 0.2438 -0.5183 0.093 Uiso 1 1 d R . .
C52 C 0.0714(4) 0.7191(3) 0.0815(3) 0.0495(12) Uani 1 1 d . . .
H52 H 0.0383 0.6542 0.0459 0.059 Uiso 1 1 d R . .
C53 C 0.1035(8) 0.7811(8) 0.5281(7) 0.149(4) Uani 1 1 d . . .
C54 C 0.0712(6) 0.7039(6) 0.5403(5) 0.100(2) Uani 1 1 d . . .
C55 C -0.0355(6) 0.2921(6) 0.3970(6) 0.111(3) Uani 1 1 d . . .
C56 C -0.0312(7) 0.2083(6) 0.3368(7) 0.141(4) Uani 1 1 d . . .
C57 C 0.5769(3) 0.5663(3) 0.2490(3) 0.0354(10) Uani 1 1 d . . .
H57 H 0.5156 0.5643 0.2139 0.042 Uiso 1 1 d R A .
C58 C 0.7308(3) 0.6202(3) 0.3460(3) 0.0373(10) Uani 1 1 d . . .
C59 C 0.8342(3) 0.6883(3) 0.4153(3) 0.0540(13) Uani 1 1 d . A .
H59A H 0.8736 0.6548 0.4325 0.081 Uiso 1 1 calc R . .
H59B H 0.8290 0.7326 0.4667 0.081 Uiso 1 1 calc R . .
H59C H 0.8666 0.7214 0.3911 0.081 Uiso 1 1 calc R . .
N1 N 0.4068(2) 0.5093(2) -0.2462(2) 0.0343(8) Uani 1 1 d . . .
N2 N 0.3391(3) 0.6284(2) -0.2869(2) 0.0396(8) Uani 1 1 d . . .
N3 N 0.1394(3) 0.6711(2) -0.0825(3) 0.0451(9) Uani 1 1 d . . .
N4 N 0.1853(3) 0.5537(2) -0.0254(2) 0.0371(8) Uani 1 1 d . . .
N5 N 0.1316(3) 0.3969(2) -0.0917(2) 0.0382(8) Uani 1 1 d . . .
N6 N 0.3568(3) 0.7214(2) -0.0013(2) 0.0380(8) Uani 1 1 d . . .
N7 N 0.4326(3) 0.6902(2) -0.0942(2) 0.0365(8) Uani 1 1 d . . .
N8 N 0.5450(3) 0.7995(2) -0.1350(3) 0.0444(9) Uani 1 1 d . . .
N9 N 0.8901(3) 0.8697(2) 0.1178(2) 0.0427(9) Uani 1 1 d . . .
N10 N 0.8046(3) 0.7686(2) 0.1792(2) 0.0354(8) Uani 1 1 d . A .
N11 N 0.7185(3) 0.7961(2) 0.2654(2) 0.0379(8) Uani 1 1 d . A .
N12 N 0.5646(3) 0.7530(2) 0.4168(2) 0.0476(10) Uani 1 1 d . . .
N13 N 0.5043(3) 0.7425(2) 0.2568(2) 0.0396(9) Uani 1 1 d . A .
N14 N 0.3509(3) 0.7123(2) 0.1579(2) 0.0424(9) Uani 1 1 d . A .
N15 N 0.7697(2) 0.6753(2) -0.0246(2) 0.0352(8) Uani 1 1 d . . .
N16 N 0.6176(2) 0.6538(2) -0.1177(2) 0.0322(8) Uani 1 1 d . . .
N17 N 0.5481(3) 0.6183(2) -0.2870(2) 0.0406(9) Uani 1 1 d . . .
N18 N 0.6571(3) 0.6466(2) 0.3079(2) 0.0364(8) Uani 1 1 d . A .
N19 N 0.1242(9) 0.8471(7) 0.5174(8) 0.228(6) Uani 1 1 d . . .
N20 N -0.0251(7) 0.1445(6) 0.2892(7) 0.185(4) Uani 1 1 d . . .
O1 O 1.0218(2) 0.7663(2) 0.1070(2) 0.0576(9) Uani 1 1 d . . .
O2 O 0.1647(2) 0.7544(2) 0.1016(2) 0.0604(10) Uani 1 1 d . . .
S1 S 0.00737(15) 0.39067(16) 0.38837(15) 0.1141(8) Uani 1 1 d . . .
S2 S 0.06583(18) 0.59779(16) 0.46175(15) 0.1176(7) Uani 1 1 d . . .
O3 O 0.7631(3) 0.8752(3) 0.4612(2) 0.0859(13) Uani 0.570(5) 1 d PDU A 1
N21 N 0.9132(5) 0.9935(6) 0.5616(5) 0.116(3) Uani 0.570(5) 1 d PDU A 1
C60 C 0.8436(5) 0.9307(7) 0.4808(5) 0.106(3) Uani 0.570(5) 1 d PDU A 1
H60 H 0.8585 0.9290 0.4333 0.127 Uiso 0.570(5) 1 calc PR A 1
C61 C 0.8944(10) 1.0091(10) 0.6408(6) 0.146(3) Uani 0.570(5) 1 d PDU A 1
H61A H 0.8291 0.9649 0.6233 0.219 Uiso 0.570(5) 1 calc PR A 1
H61B H 0.8962 1.0720 0.6707 0.219 Uiso 0.570(5) 1 calc PR A 1
H61C H 0.9457 1.0004 0.6806 0.219 Uiso 0.570(5) 1 calc PR A 1
C62 C 1.0086(7) 1.0556(8) 0.5755(8) 0.158(4) Uani 0.570(5) 1 d PDU A 1
H62A H 1.0119 1.0395 0.5188 0.236 Uiso 0.570(5) 1 calc PR A 1
H62B H 1.0638 1.0486 0.6130 0.236 Uiso 0.570(5) 1 calc PR A 1
H62C H 1.0130 1.1197 0.6039 0.236 Uiso 0.570(5) 1 calc PR A 1
O3A O 0.7631(3) 0.8752(3) 0.4612(2) 0.0859(13) Uani 0.430(5) 1 d PDU A 2
N21A N 0.8611(9) 0.9995(6) 0.5975(5) 0.116(3) Uani 0.430(5) 1 d PDU A 2
C60A C 0.7908(9) 0.9565(5) 0.5144(6) 0.106(3) Uani 0.430(5) 1 d PDU A 2
H60A H 0.7604 0.9928 0.4961 0.127 Uiso 0.430(5) 1 calc PR A 2
C61A C 0.9170(13) 0.9483(10) 0.6285(10) 0.146(3) Uani 0.430(5) 1 d PDU A 2
H61D H 0.8844 0.8822 0.5861 0.219 Uiso 0.430(5) 1 calc PR A 2
H61E H 0.9182 0.9589 0.6857 0.219 Uiso 0.430(5) 1 calc PR A 2
H61F H 0.9850 0.9703 0.6342 0.219 Uiso 0.430(5) 1 calc PR A 2
C62A C 0.9005(14) 1.1011(6) 0.6521(9) 0.158(4) Uani 0.430(5) 1 d PDU A 2
H62D H 0.8566 1.1261 0.6253 0.236 Uiso 0.430(5) 1 calc PR A 2
H62E H 0.9670 1.1268 0.6560 0.236 Uiso 0.430(5) 1 calc PR A 2
H62F H 0.9040 1.1178 0.7110 0.236 Uiso 0.430(5) 1 calc PR A 2
O1W O 0.5000 0.5000 0.0000 0.375(11) Uiso 1 2 d S . .
H1WA H 0.5433 0.5514 0.0457 0.563 Uiso 0.50 1 d PR . .
H1WB H 0.5116 0.4539 0.0044 0.563 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'
S S 0.1246 0.1234 '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
N15 Ni1 O1 114.85(14) . .
N15 Ni1 N10 103.33(14) . .
O1 Ni1 N10 138.64(14) . .
N15 Ni1 N5 94.61(14) . 2_665
O1 Ni1 N5 95.03(13) . 2_665
N10 Ni1 N5 97.26(13) . 2_665
N15 Ni1 N9 89.27(14) . .
O1 Ni1 N9 86.34(13) . .
N10 Ni1 N9 78.55(13) . .
N5 Ni1 N9 174.88(14) 2_665 .
N1 Ni2 N7 94.73(13) . .
N1 Ni2 N16 95.67(13) . .
N7 Ni2 N16 96.04(13) . .
N1 Ni2 N17 89.80(12) . .
N7 Ni2 N17 174.03(14) . .
N16 Ni2 N17 79.61(14) . .
N1 Ni2 N8 172.58(13) . .
N7 Ni2 N8 79.19(13) . .
N16 Ni2 N8 89.24(14) . .
N17 Ni2 N8 96.57(13) . .
N1 Ni2 N2 78.98(13) . .
N7 Ni2 N2 89.48(13) . .
N16 Ni2 N2 172.64(12) . .
N17 Ni2 N2 95.21(14) . .
N8 Ni2 N2 96.60(14) . .
N18 Ni3 N13 103.90(14) . .
N18 Ni3 N11 92.92(13) . .
N13 Ni3 N11 97.50(14) . .
N18 Ni3 O3 111.08(17) . .
N13 Ni3 O3 142.25(16) . .
N11 Ni3 O3 94.52(15) . .
N18 Ni3 N12 90.30(14) . .
N13 Ni3 N12 79.29(15) . .
N11 Ni3 N12 175.93(15) . .
O3 Ni3 N12 86.64(15) . .
N4 Ni4 N6 103.01(13) . .
N4 Ni4 O2 111.81(13) . .
N6 Ni4 O2 142.95(14) . .
N4 Ni4 N14 98.82(14) . .
N6 Ni4 N14 92.75(14) . .
O2 Ni4 N14 94.05(14) . .
N4 Ni4 N3 79.09(14) . .
N6 Ni4 N3 87.80(14) . .
O2 Ni4 N3 86.71(14) . .
N14 Ni4 N3 177.91(13) . .
S1 Ni5 S1 180.0 2_566 .
S1 Ni5 S2 87.20(10) 2_566 2_566
S1 Ni5 S2 92.80(10) . 2_566
S1 Ni5 S2 92.80(10) 2_566 .
S1 Ni5 S2 87.20(10) . .
S2 Ni5 S2 180.00(9) 2_566 .
C58 C1 N1 109.1(4) 2_665 .
C58 C1 C2 133.9(4) 2_665 .
N1 C1 C2 116.6(4) . .
N2 C2 C1 118.1(4) . .
N2 C3 C4 112.9(4) . .
C9 C4 C5 118.4(4) . .
C9 C4 C3 121.2(4) . .
C5 C4 C3 120.3(4) . .
C4 C5 C6 120.6(5) . .
C7 C6 C5 119.2(4) . .
C8 C7 C6 121.6(4) . .
C9 C8 C7 118.1(4) . .
C9 C8 C10 121.0(4) . .
C7 C8 C10 120.6(4) . .
C8 C9 C4 122.1(4) . .
N3 C10 C8 114.3(3) . .
N3 C11 C12 118.1(4) . .
C13 C12 N4 108.0(4) . .
C13 C12 C11 135.8(4) . .
N4 C12 C11 116.2(4) . .
N5 C13 C12 108.4(4) . .
N5 C13 C15 122.7(4) . .
C12 C13 C15 128.9(5) . .
N4 C14 N5 113.7(4) . .
N7 C16 N6 113.1(3) . .
N6 C17 C18 107.3(3) . .
N6 C17 C19 121.7(4) . .
C18 C17 C19 131.1(4) . .
C17 C18 N7 108.6(3) . .
C17 C18 C20 134.5(4) . .
N7 C18 C20 116.5(3) . .
N8 C20 C18 118.9(4) . .
N8 C21 C22 113.7(4) . .
C23 C22 C27 117.7(5) . .
C23 C22 C21 120.3(5) . .
C27 C22 C21 122.0(4) . .
C22 C23 C24 121.3(5) . .
C25 C24 C23 119.8(5) . .
C24 C25 C26 120.8(5) . .
C25 C26 C27 117.9(5) . .
C25 C26 C28 120.3(4) . .
C27 C26 C28 121.7(4) . .
C26 C27 C22 122.5(4) . .
N9 C28 C26 113.6(3) . .
N9 C29 C30 118.0(4) . .
N10 C30 C31 108.5(3) . .
N10 C30 C29 117.3(3) . .
C31 C30 C29 134.1(4) . .
N11 C31 C30 108.1(3) . .
N11 C31 C33 122.8(4) . .
C30 C31 C33 129.1(4) . .
N10 C32 N11 114.7(4) . .
N12 C34 C35 119.0(4) . .
C36 C35 N13 109.0(4) . .
C36 C35 C34 134.5(4) . .
N13 C35 C34 116.4(4) . .
N14 C36 C35 108.2(4) . .
N14 C36 C38 123.1(5) . .
C35 C36 C38 128.6(5) . .
N13 C37 N14 114.4(4) . .
N15 C40 C42 107.8(3) . .
N15 C40 C39 122.7(4) . .
C42 C40 C39 129.5(4) . .
N16 C41 N15 113.9(3) . .
C40 C42 N16 109.1(3) . .
C40 C42 C43 134.8(4) . .
N16 C42 C43 115.9(4) . .
N17 C43 C42 119.3(4) . .
N17 C44 C45 113.4(4) . .
C46 C45 C50 119.0(4) . .
C46 C45 C44 120.3(5) . .
C50 C45 C44 120.6(4) . .
C47 C46 C45 120.8(5) . .
C46 C47 C48 120.1(5) . .
C49 C48 C47 120.5(5) . .
C48 C49 C50 118.3(5) . .
C48 C49 C51 119.6(4) . .
C50 C49 C51 121.9(5) . .
C45 C50 C49 121.3(5) . .
N12 C51 C49 114.3(4) 2_665 .
O1 C52 O2 123.4(4) 1_455 .
N19 C53 C54 175.2(15) . .
C55 C54 C53 123.0(9) 2_566 .
C55 C54 S2 120.9(7) 2_566 .
C53 C54 S2 115.7(8) . .
C54 C55 C56 122.3(10) 2_566 .
C54 C55 S1 120.7(7) 2_566 .
C56 C55 S1 117.0(9) . .
N20 C56 C55 177.4(13) . .
N1 C57 N18 113.4(4) 2_665 .
N18 C58 C1 107.2(4) . 2_665
N18 C58 C59 123.4(4) . .
C1 C58 C59 129.4(4) 2_665 .
C57 N1 C1 104.9(3) 2_665 .
C57 N1 Ni2 140.7(3) 2_665 .
C1 N1 Ni2 113.7(3) . .
C2 N2 C3 119.2(4) . .
C2 N2 Ni2 112.5(3) . .
C3 N2 Ni2 128.2(3) . .
C11 N3 C10 118.4(4) . .
C11 N3 Ni4 111.9(3) . .
C10 N3 Ni4 129.7(3) . .
C14 N4 C12 104.9(3) . .
C14 N4 Ni4 140.5(3) . .
C12 N4 Ni4 114.4(3) . .
C14 N5 C13 105.0(3) . .
C14 N5 Ni1 123.2(3) . 2_665
C13 N5 Ni1 131.8(3) . 2_665
C16 N6 C17 105.6(3) . .
C16 N6 Ni4 124.3(3) . .
C17 N6 Ni4 128.9(3) . .
C16 N7 C18 105.4(3) . .
C16 N7 Ni2 140.5(3) . .
C18 N7 Ni2 113.3(3) . .
C20 N8 C21 120.1(4) . .
C20 N8 Ni2 112.0(3) . .
C21 N8 Ni2 127.8(3) . .
C29 N9 C28 118.7(4) . .
C29 N9 Ni1 112.6(3) . .
C28 N9 Ni1 128.6(3) . .
C32 N10 C30 104.7(3) . .
C32 N10 Ni1 141.9(3) . .
C30 N10 Ni1 113.4(3) . .
C32 N11 C31 104.0(3) . .
C32 N11 Ni3 124.8(3) . .
C31 N11 Ni3 131.1(3) . .
C34 N12 C51 119.2(4) . 2_665
C34 N12 Ni3 112.0(3) . .
C51 N12 Ni3 128.6(3) 2_665 .
C37 N13 C35 104.2(4) . .
C37 N13 Ni3 142.6(3) . .
C35 N13 Ni3 113.2(3) . .
C37 N14 C36 104.1(4) . .
C37 N14 Ni4 123.7(3) . .
C36 N14 Ni4 132.3(3) . .
C40 N15 C41 104.6(3) . .
C40 N15 Ni1 133.7(3) . .
C41 N15 Ni1 120.5(3) . .
C41 N16 C42 104.5(3) . .
C41 N16 Ni2 142.4(3) . .
C42 N16 Ni2 112.5(3) . .
C43 N17 C44 119.7(4) . .
C43 N17 Ni2 112.6(3) . .
C44 N17 Ni2 127.5(3) . .
C57 N18 C58 105.5(3) . .
C57 N18 Ni3 121.8(3) . .
C58 N18 Ni3 131.6(3) . .
C52 O1 Ni1 132.9(3) 1_655 .
C52 O2 Ni4 128.3(3) . .
C55 S1 Ni5 103.1(3) . .
C54 S2 Ni5 102.3(4) . .
C60 O3 Ni3 133.0(4) . .
C60 N21 C62 121.7(4) . .
C60 N21 C61 121.1(4) . .
C62 N21 C61 117.0(4) . .
O3 C60 N21 127.7(6) . .
C60A N21A C62A 120.9(5) . .
C60A N21A C61A 120.0(5) . .
C62A N21A C61A 117.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N15 2.002(3) .
Ni1 O1 2.029(3) .
Ni1 N10 2.038(3) .
Ni1 N5 2.062(3) 2_665
Ni1 N9 2.153(3) .
Ni2 N1 2.034(3) .
Ni2 N7 2.045(3) .
Ni2 N16 2.047(3) .
Ni2 N17 2.115(3) .
Ni2 N8 2.142(3) .
Ni2 N2 2.142(4) .
Ni3 N18 1.998(3) .
Ni3 N13 2.025(4) .
Ni3 N11 2.042(3) .
Ni3 O3 2.055(3) .
Ni3 N12 2.146(4) .
Ni4 N4 2.009(3) .
Ni4 N6 2.012(3) .
Ni4 O2 2.034(3) .
Ni4 N14 2.049(4) .
Ni4 N3 2.170(4) .
Ni5 S1 2.151(2) 2_566
Ni5 S1 2.151(2) .
Ni5 S2 2.166(3) 2_566
Ni5 S2 2.166(3) .
C1 C58 1.372(5) 2_665
C1 N1 1.369(5) .
C1 C2 1.435(6) .
C2 N2 1.288(5) .
C3 N2 1.466(6) .
C3 C4 1.506(6) .
C4 C9 1.372(6) .
C4 C5 1.391(6) .
C5 C6 1.380(7) .
C6 C7 1.377(7) .
C7 C8 1.375(6) .
C8 C9 1.382(6) .
C8 C10 1.521(6) .
C10 N3 1.462(6) .
C11 N3 1.286(5) .
C11 C12 1.443(6) .
C12 C13 1.375(6) .
C12 N4 1.386(6) .
C13 N5 1.351(6) .
C13 C15 1.488(6) .
C14 N4 1.309(5) .
C14 N5 1.355(5) .
C16 N7 1.311(5) .
C16 N6 1.349(5) .
C17 N6 1.371(5) .
C17 C18 1.375(5) .
C17 C19 1.487(5) .
C18 N7 1.380(5) .
C18 C20 1.424(6) .
C20 N8 1.296(5) .
C21 N8 1.454(6) .
C21 C22 1.506(7) .
C22 C23 1.373(6) .
C22 C27 1.398(7) .
C23 C24 1.383(7) .
C24 C25 1.379(8) .
C25 C26 1.388(6) .
C26 C27 1.380(6) .
C26 C28 1.509(7) .
C28 N9 1.463(6) .
C29 N9 1.280(5) .
C29 C30 1.424(6) .
C30 N10 1.368(5) .
C30 C31 1.386(5) .
C31 N11 1.370(5) .
C31 C33 1.479(6) .
C32 N10 1.318(5) .
C32 N11 1.350(5) .
C34 N12 1.278(6) .
C34 C35 1.423(7) .
C35 C36 1.364(7) .
C35 N13 1.388(5) .
C36 N14 1.379(6) .
C36 C38 1.484(6) .
C37 N13 1.318(6) .
C37 N14 1.357(5) .
C39 C40 1.491(6) .
C40 N15 1.363(5) .
C40 C42 1.368(6) .
C41 N16 1.299(5) .
C41 N15 1.373(5) .
C42 N16 1.393(5) .
C42 C43 1.426(6) .
C43 N17 1.282(6) .
C44 N17 1.448(6) .
C44 C45 1.526(6) .
C45 C46 1.382(7) .
C45 C50 1.392(7) .
C46 C47 1.372(7) .
C47 C48 1.400(8) .
C48 C49 1.383(7) .
C49 C50 1.403(6) .
C49 C51 1.484(7) .
C51 N12 1.467(6) 2_665
C52 O1 1.232(5) 1_455
C52 O2 1.263(5) .
C53 N19 1.185(14) .
C53 C54 1.399(13) .
C54 C55 1.358(12) 2_566
C54 S2 1.732(8) .
C55 C54 1.358(12) 2_566
C55 C56 1.411(10) .
C55 S1 1.717(11) .
C56 N20 1.109(9) .
C57 N1 1.316(5) 2_665
C57 N18 1.342(5) .
C58 N18 1.366(5) .
C58 C1 1.372(5) 2_665
C58 C59 1.494(6) .
N1 C57 1.316(5) 2_665
N5 Ni1 2.062(3) 2_665
N12 C51 1.467(6) 2_665
O1 C52 1.232(5) 1_655
O3 C60 1.200(4) .
N21 C60 1.315(4) .
N21 C62 1.453(4) .
N21 C61 1.457(4) .
N21A C60A 1.325(4) .
N21A C62A 1.449(4) .
N21A C61A 1.460(4) .
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 1.000 0.500 509 49 ' '
