#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:27:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179481 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/78/4337881.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_4337881
loop_
_publ_author_name
'Zhang, Daopeng'
'Si, Weijiang'
'Wang, Ping'
'Chen, Xia'
'Jiang, Jianzhuang'
_publ_section_title
;
 1D to 3D Heterobimetallic Complexes Tuned by Cyanide Precursors:
 Synthesis, Crystal Structures, and Magnetic Properties.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3494
_journal_paper_doi               10.1021/ic4029386
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C76 H87 Mo2 N32 Ni4, C2 H3 N, 13(H2 O)'
_chemical_formula_sum            'C78 H116 Mo2 N33 Ni4 O13'
_chemical_formula_weight         2150.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.27(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.11(5)
_cell_length_b                   13.91(3)
_cell_length_c                   29.55(6)
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      2.578
_cell_volume                     10702(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51306
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.8352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4460
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         18779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0775
_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)+(0.1495P)²+3.2723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2079
_refine_ls_wR_factor_ref         0.2612
_reflns_number_gt                10381
_reflns_number_total             18779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4029386_si_005.cif
_cod_data_source_block           Mo
_cod_depositor_comments
'Adding full bibliography for 4337877--4337881.cif.'
_cod_original_cell_volume        10704(36)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4337881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mo1 Mo 0.68058(2) 0.53804(5) 0.84463(2) 0.03378(19) Uani 1 1 d .
Mo2 Mo 0.82432(3) 0.84383(5) 1.15316(2) 0.0404(2) Uani 1 1 d .
Ni1 Ni 0.74271(5) 0.66507(8) 1.00892(3) 0.0526(3) Uani 1 1 d .
Ni2 Ni 0.76317(4) 0.38159(7) 0.71001(3) 0.0457(3) Uani 1 1 d .
Ni3 Ni 0.50109(4) 0.62845(8) 0.75850(4) 0.0536(3) Uani 1 1 d .
Ni4 Ni 0.73190(5) 0.66653(8) 1.27532(4) 0.0581(3) Uani 1 1 d .
O1 O 0.5495(4) 0.1885(6) 0.7801(5) 0.157(5) Uani 1 1 d .
H2O1 H 0.5456 0.1868 0.8084 0.189 Uiso 1 1 d R
H101 H 0.5715 0.2344 0.7904 0.189 Uiso 1 1 d R
O2 O 0.7048(7) 0.2132(8) 0.9742(4) 0.221(8) Uani 1 1 d .
H1O2 H 0.7235 0.1652 0.9686 0.265 Uiso 1 1 d R
H2O2 H 0.6863 0.2262 0.9501 0.265 Uiso 1 1 d R
O3 O 0.5912(4) 0.9438(9) 0.1205(4) 0.158(5) Uani 1 1 d .
H1O3 H 0.6235 0.9441 0.1268 0.190 Uiso 1 1 d R
H2O3 H 0.5846 0.9835 0.0990 0.190 Uiso 1 1 d R
O4 O 0.5179(5) 0.1253(10) 0.6849(8) 0.255(10) Uani 1 1 d .
H1O4 H 0.5402 0.0972 0.6701 0.306 Uiso 1 1 d R
H2O4 H 0.4994 0.1597 0.6664 0.306 Uiso 1 1 d R
O5 O 0.7965(7) 0.1665(10) 0.0177(5) 0.235(8) Uani 1 1 d .
H105 H 0.8149 0.2007 0.0345 0.281 Uiso 1 1 d R
H2O5 H 0.7856 0.1319 0.0387 0.281 Uiso 1 1 d R
O6 O 0.9165(4) 0.5306(10) 0.8743(5) 0.200(6) Uani 1 1 d .
H106 H 0.8888 0.5649 0.8683 0.240 Uiso 1 1 d R
H206 H 0.9043 0.4708 0.8859 0.240 Uiso 1 1 d R
O7 O 0.5062(6) 0.501(3) 0.9596(5) 0.57(3) Uani 1 1 d .
H1O7 H 0.5348 0.4987 0.9477 0.682 Uiso 1 1 d R
H2O7 H 0.4970 0.5593 0.9605 0.682 Uiso 1 1 d R
O8 O 0.8361(8) 0.3221(15) 0.9047(8) 0.315(12) Uani 1 1 d .
H1O8 H 0.8446 0.2632 0.9041 0.378 Uiso 1 1 d R
H2O8 H 0.8056 0.3250 0.9130 0.378 Uiso 1 1 d R
O9 O 0.4943(6) 0.8460(15) 0.1314(7) 0.281(10) Uani 1 1 d .
H1O9 H 0.4679 0.8411 0.1128 0.337 Uiso 1 1 d R
H2O9 H 0.5157 0.8822 0.1193 0.337 Uiso 1 1 d R
O10 O 0.9075(8) 0.581(2) 0.0802(9) 0.46(3) Uani 1 1 d .
H110 H 0.9388 0.5654 0.0859 0.556 Uiso 1 1 d R
H210 H 0.8960 0.5995 0.1050 0.556 Uiso 1 1 d R
O11 O 0.5643(13) 0.0635(17) 0.0495(10) 0.48(2) Uani 1 1 d .
H111 H 0.5458 0.0882 0.0710 0.572 Uiso 1 1 d R
H211 H 0.5449 0.0503 0.0261 0.572 Uiso 1 1 d R
O12 O 0.4350(10) 0.7115(16) 0.0858(9) 0.375(16) Uani 1 1 d .
H112 H 0.4589 0.7045 0.0637 0.450 Uiso 1 1 d R
H212 H 0.4200 0.6588 0.0909 0.450 Uiso 1 1 d R
O14 O 0.8884(10) 0.237(2) 0.9642(13) 0.46(2) Uani 1 1 d .
H114 H 0.9116 0.2638 0.9815 0.548 Uiso 1 1 d R
H214 H 0.8682 0.2080 0.9809 0.548 Uiso 1 1 d R
N1 N 0.7169(3) 0.6375(5) 0.9429(2) 0.0564(19) Uani 1 1 d .
N2 N 0.7253(3) 0.4895(5) 0.7473(2) 0.0478(17) Uani 1 1 d .
N3 N 0.5783(3) 0.6314(5) 0.7885(3) 0.059(2) Uani 1 1 d .
N4 N 0.8084(3) 0.5412(7) 0.8556(3) 0.080(3) Uani 1 1 d .
N5 N 0.7205(4) 0.3448(7) 0.9020(3) 0.100(3) Uani 1 1 d .
N6 N 0.5869(4) 0.5195(10) 0.9107(3) 0.118(4) Uani 1 1 d .
N7 N 0.6089(3) 0.3594(6) 0.7986(3) 0.080(3) Uani 1 1 d .
N8 N 0.7052(3) 0.7649(5) 0.8222(2) 0.0498(17) Uani 1 1 d .
N9 N 0.6727(3) 0.6965(7) 1.0227(2) 0.064(2) Uani 1 1 d .
N10 N 0.7407(4) 0.8085(6) 0.9959(2) 0.062(2) Uani 1 1 d .
N11 N 0.8144(3) 0.6311(6) 0.9964(3) 0.074(2) Uani 1 1 d .
H11 H 0.8331 0.6371 1.0235 0.089 Uiso 1 1 calc R
N12 N 0.7154(4) 0.5298(6) 1.0231(2) 0.070(2) Uani 1 1 d .
N13 N 0.7278(3) 0.4348(6) 0.6552(2) 0.059(2) Uani 1 1 d .
N14 N 0.6980(3) 0.3026(5) 0.7082(3) 0.059(2) Uani 1 1 d .
N15 N 0.8020(3) 0.3426(6) 0.7704(3) 0.066(2) Uani 1 1 d .
H15 H 0.7912 0.3835 0.7917 0.079 Uiso 1 1 calc R
N16 N 0.8176(3) 0.4800(6) 0.6890(3) 0.065(2) Uani 1 1 d .
N17 N 0.4903(3) 0.7648(6) 0.7704(3) 0.065(2) Uani 1 1 d .
N18 N 0.4740(3) 0.6258(7) 0.8220(3) 0.071(2) Uani 1 1 d .
N19 N 0.5108(4) 0.4867(7) 0.7500(4) 0.089(3) Uani 1 1 d .
H19 H 0.5433 0.4737 0.7615 0.107 Uiso 1 1 calc R
N20 N 0.5203(3) 0.6878(10) 0.7009(4) 0.094(3) Uani 1 1 d .
N21 N 0.7719(3) 0.6979(6) 1.0751(2) 0.0587(19) Uani 1 1 d .
N22 N 0.7778(3) 0.7713(5) 1.2466(3) 0.060(2) Uani 1 1 d .
N23 N 0.8035(4) 1.0009(7) 1.0706(3) 0.099(3) Uani 1 1 d .
N24 N 0.9210(4) 0.8316(9) 1.0901(3) 0.101(3) Uani 1 1 d .
N25 N 0.6989(3) 0.8830(7) 1.1418(4) 0.092(3) Uani 1 1 d .
N26 N 0.8776(4) 0.6290(6) 1.1725(3) 0.084(3) Uani 1 1 d .
N27 N 0.8097(3) 1.0526(6) 1.2005(3) 0.070(2) Uani 1 1 d .
N28 N 0.6715(5) 0.7371(9) 1.2605(7) 0.122(4) Uani 1 1 d .
N29 N 0.7210(6) 0.7488(9) 1.3361(5) 0.109(4) Uani 1 1 d .
N30 N 0.7945(5) 0.5924(9) 1.3015(5) 0.115(4) Uani 1 1 d .
H30 H 0.7812 0.5399 1.3148 0.137 Uiso 1 1 calc R
N31 N 0.7177(5) 0.6178(9) 1.2155(4) 0.113(4) Uani 1 1 d .
N32 N 0.3912(3) 0.6305(6) 0.7010(3) 0.069(2) Uani 1 1 d .
N33 N 0.5620(12) 0.933(2) 0.9131(10) 0.323(19) Uani 1 1 d .
C1 C 0.7035(3) 0.6037(6) 0.9089(3) 0.047(2) Uani 1 1 d .
C2 C 0.7068(3) 0.5096(5) 0.7792(3) 0.0366(17) Uani 1 1 d .
C3 C 0.6149(3) 0.6014(6) 0.8069(3) 0.045(2) Uani 1 1 d .
C4 C 0.7637(3) 0.5411(6) 0.8512(3) 0.047(2) Uani 1 1 d .
C5 C 0.7069(4) 0.4120(7) 0.8819(3) 0.059(2) Uani 1 1 d .
C6 C 0.6183(4) 0.5259(8) 0.8878(3) 0.071(3) Uani 1 1 d .
C7 C 0.6345(3) 0.4189(6) 0.8159(3) 0.054(2) Uani 1 1 d .
C8 C 0.6971(3) 0.6861(6) 0.8298(2) 0.0378(17) Uani 1 1 d .
C9 C 0.7001(5) 0.8502(7) 1.0060(4) 0.075(3) Uani 1 1 d .
C10 C 0.6895(6) 0.9563(8) 1.0025(5) 0.123(5) Uani 1 1 d .
H10A H 0.7205 0.9897 0.9967 0.185 Uiso 1 1 calc R
H10B H 0.6772 0.9789 1.0304 0.185 Uiso 1 1 calc R
H10C H 0.6639 0.9680 0.9780 0.185 Uiso 1 1 calc R
C11 C 0.6593(5) 0.7862(9) 1.0212(4) 0.077(3) Uani 1 1 d .
C12 C 0.6086(7) 0.8092(14) 1.0283(6) 0.130(6) Uani 1 1 d .
H12 H 0.5972 0.8725 1.0261 0.156 Uiso 1 1 calc R
C13 C 0.5779(6) 0.742(2) 1.0381(7) 0.158(8) Uani 1 1 d .
H13 H 0.5447 0.7582 1.0447 0.189 Uiso 1 1 calc R
C14 C 0.5922(6) 0.6443(16) 1.0392(6) 0.136(6) Uani 1 1 d .
H14 H 0.5691 0.5956 1.0447 0.163 Uiso 1 1 calc R
C15 C 0.6418(5) 0.6256(10) 1.0318(4) 0.082(3) Uani 1 1 d .
C16 C 0.6670(5) 0.5310(10) 1.0303(3) 0.088(4) Uani 1 1 d .
C17 C 0.6360(6) 0.4408(10) 1.0365(5) 0.142(6) Uani 1 1 d .
H17A H 0.6530 0.4017 1.0598 0.213 Uiso 1 1 calc R
H17B H 0.6328 0.4054 1.0085 0.213 Uiso 1 1 calc R
H17C H 0.6024 0.4578 1.0451 0.213 Uiso 1 1 calc R
C18 C 0.7466(7) 0.4458(8) 1.0140(4) 0.111(5) Uani 1 1 d .
H18A H 0.7355 0.4214 0.9841 0.133 Uiso 1 1 calc R
H18B H 0.7398 0.3962 1.0358 0.133 Uiso 1 1 calc R
C19 C 0.8032(6) 0.4629(10) 1.0159(4) 0.110(5) Uani 1 1 d .
H19A H 0.8145 0.4841 1.0462 0.131 Uiso 1 1 calc R
H19B H 0.8201 0.4021 1.0107 0.131 Uiso 1 1 calc R
C20 C 0.8209(6) 0.5343(9) 0.9830(4) 0.103(4) Uani 1 1 d .
H20A H 0.8570 0.5232 0.9791 0.123 Uiso 1 1 calc R
H20B H 0.8021 0.5243 0.9538 0.123 Uiso 1 1 calc R
C21 C 0.8351(5) 0.7058(10) 0.9660(4) 0.091(4) Uani 1 1 d .
H21A H 0.8706 0.6905 0.9613 0.109 Uiso 1 1 calc R
H21B H 0.8157 0.7039 0.9368 0.109 Uiso 1 1 calc R
C22 C 0.8327(5) 0.8004(10) 0.9842(4) 0.099(4) Uani 1 1 d .
H22A H 0.8593 0.8383 0.9714 0.119 Uiso 1 1 calc R
H22B H 0.8415 0.7963 1.0166 0.119 Uiso 1 1 calc R
C23 C 0.7820(5) 0.8565(8) 0.9770(4) 0.084(3) Uani 1 1 d .
H23A H 0.7863 0.9195 0.9907 0.101 Uiso 1 1 calc R
H23B H 0.7737 0.8654 0.9447 0.101 Uiso 1 1 calc R
C24 C 0.4655(4) 0.7058(11) 0.8377(5) 0.088(4) Uani 1 1 d .
C25 C 0.4464(7) 0.7224(18) 0.8836(6) 0.200(10) Uani 1 1 d .
H25A H 0.4096 0.7172 0.8816 0.300 Uiso 1 1 calc R
H25B H 0.4563 0.7854 0.8941 0.300 Uiso 1 1 calc R
H25C H 0.4609 0.6751 0.9044 0.300 Uiso 1 1 calc R
C26 C 0.4764(4) 0.7880(9) 0.8106(5) 0.077(3) Uani 1 1 d .
C27 C 0.4716(6) 0.8794(13) 0.8229(7) 0.117(5) Uani 1 1 d .
H27 H 0.4630 0.8960 0.8518 0.141 Uiso 1 1 calc R
C28 C 0.4792(7) 0.9432(16) 0.7931(10) 0.153(9) Uani 1 1 d .
H28 H 0.4762 1.0070 0.8019 0.183 Uiso 1 1 calc R
C29 C 0.4919(5) 0.9268(11) 0.7480(8) 0.127(7) Uani 1 1 d .
H29 H 0.4951 0.9755 0.7269 0.153 Uiso 1 1 calc R
C30 C 0.4993(4) 0.8245(9) 0.7383(6) 0.094(4) Uani 1 1 d .
C31 C 0.5127(4) 0.7787(13) 0.6978(5) 0.091(4) Uani 1 1 d .
C32 C 0.5148(6) 0.8326(14) 0.6533(5) 0.165(9) Uani 1 1 d .
H32A H 0.5392 0.8020 0.6351 0.247 Uiso 1 1 calc R
H32B H 0.5252 0.8978 0.6593 0.247 Uiso 1 1 calc R
H32C H 0.4815 0.8319 0.6372 0.247 Uiso 1 1 calc R
C33 C 0.5306(6) 0.6246(17) 0.6606(5) 0.140(7) Uani 1 1 d .
H33A H 0.5585 0.6513 0.6447 0.168 Uiso 1 1 calc R
H33B H 0.5002 0.6218 0.6396 0.168 Uiso 1 1 calc R
C34 C 0.5451(7) 0.5214(19) 0.6781(6) 0.159(9) Uani 1 1 d .
H34A H 0.5525 0.4834 0.6518 0.191 Uiso 1 1 calc R
H34B H 0.5769 0.5269 0.6970 0.191 Uiso 1 1 calc R
C35 C 0.5100(6) 0.4658(12) 0.7034(7) 0.138(7) Uani 1 1 d .
H35A H 0.4754 0.4762 0.6900 0.166 Uiso 1 1 calc R
H35B H 0.5179 0.3982 0.6999 0.166 Uiso 1 1 calc R
C36 C 0.4781(5) 0.4280(9) 0.7750(6) 0.103(4) Uani 1 1 d .
H36A H 0.4850 0.3607 0.7692 0.124 Uiso 1 1 calc R
H36B H 0.4425 0.4409 0.7652 0.124 Uiso 1 1 calc R
C37 C 0.4871(5) 0.4480(11) 0.8236(7) 0.119(5) Uani 1 1 d .
H37A H 0.5238 0.4558 0.8303 0.142 Uiso 1 1 calc R
H37B H 0.4768 0.3916 0.8400 0.142 Uiso 1 1 calc R
C38 C 0.4608(6) 0.5344(11) 0.8428(5) 0.118(5) Uani 1 1 d .
H38A H 0.4239 0.5253 0.8386 0.142 Uiso 1 1 calc R
H38B H 0.4700 0.5378 0.8751 0.142 Uiso 1 1 calc R
C39 C 0.6644(4) 0.3269(9) 0.6735(4) 0.077(3) Uani 1 1 d .
C40 C 0.6161(5) 0.2692(10) 0.6640(6) 0.123(5) Uani 1 1 d .
H40A H 0.6133 0.2226 0.6877 0.184 Uiso 1 1 calc R
H40B H 0.6172 0.2370 0.6354 0.184 Uiso 1 1 calc R
H40C H 0.5869 0.3114 0.6630 0.184 Uiso 1 1 calc R
C41 C 0.6811(4) 0.4066(7) 0.6467(3) 0.059(2) Uani 1 1 d .
C42 C 0.6487(5) 0.4579(11) 0.6122(4) 0.091(4) Uani 1 1 d .
H42 H 0.6148 0.4412 0.6040 0.109 Uiso 1 1 calc R
C43 C 0.6728(8) 0.5317(13) 0.5934(4) 0.115(6) Uani 1 1 d .
H43 H 0.6539 0.5651 0.5706 0.138 Uiso 1 1 calc R
C44 C 0.7217(7) 0.5632(10) 0.6038(4) 0.100(4) Uani 1 1 d .
H44 H 0.7353 0.6168 0.5902 0.120 Uiso 1 1 calc R
C45 C 0.7491(5) 0.5092(6) 0.6360(3) 0.068(3) Uani 1 1 d .
C46 C 0.8031(6) 0.5265(8) 0.6549(4) 0.080(3) Uani 1 1 d .
C47 C 0.8348(6) 0.5959(9) 0.6309(5) 0.129(6) Uani 1 1 d .
H47A H 0.8433 0.6499 0.6502 0.194 Uiso 1 1 calc R
H47B H 0.8159 0.6177 0.6037 0.194 Uiso 1 1 calc R
H47C H 0.8659 0.5650 0.6231 0.194 Uiso 1 1 calc R
C48 C 0.8688(4) 0.4836(9) 0.7117(5) 0.096(4) Uani 1 1 d .
H48A H 0.8825 0.5479 0.7090 0.116 Uiso 1 1 calc R
H48B H 0.8910 0.4397 0.6967 0.116 Uiso 1 1 calc R
C49 C 0.8693(5) 0.4576(9) 0.7603(4) 0.093(4) Uani 1 1 d .
H49 H 0.8771 0.5021 0.7833 0.111 Uiso 1 1 calc R
C50 C 0.8566(4) 0.3568(9) 0.7701(4) 0.088(4) Uani 1 1 d .
H50A H 0.8700 0.3155 0.7473 0.105 Uiso 1 1 calc R
H50B H 0.8730 0.3388 0.7994 0.105 Uiso 1 1 calc R
C51 C 0.7854(5) 0.2459(7) 0.7834(3) 0.085(4) Uani 1 1 d .
H51A H 0.8001 0.2317 0.8138 0.102 Uiso 1 1 calc R
H51B H 0.7987 0.1991 0.7629 0.102 Uiso 1 1 calc R
C52 C 0.7271(5) 0.2353(7) 0.7823(4) 0.083(4) Uani 1 1 d .
H52A H 0.7204 0.1803 0.8012 0.100 Uiso 1 1 calc R
H52B H 0.7144 0.2913 0.7975 0.100 Uiso 1 1 calc R
C53 C 0.6941(4) 0.2235(7) 0.7388(4) 0.076(3) Uani 1 1 d .
H53A H 0.7039 0.1649 0.7239 0.092 Uiso 1 1 calc R
H53B H 0.6585 0.2167 0.7458 0.092 Uiso 1 1 calc R
C54 C 0.7909(3) 0.7488(6) 1.1028(3) 0.049(2) Uani 1 1 d .
C55 C 0.7943(3) 0.7969(6) 1.2139(3) 0.047(2) Uani 1 1 d .
C56 C 0.8115(4) 0.9452(7) 1.0994(3) 0.066(3) Uani 1 1 d .
C57 C 0.8869(4) 0.8378(7) 1.1126(3) 0.062(3) Uani 1 1 d .
C58 C 0.8586(4) 0.7034(7) 1.1671(3) 0.059(2) Uani 1 1 d .
C59 C 0.7420(4) 0.8694(7) 1.1452(3) 0.062(3) Uani 1 1 d .
C60 C 0.8171(3) 0.9795(6) 1.1841(3) 0.050(2) Uani 1 1 d .
C61 C 0.4263(3) 0.6195(6) 0.7263(3) 0.0395(18) Uani 1 1 d .
C62 C 0.6781(7) 0.6538(12) 1.1919(6) 0.109(5) Uani 1 1 d .
C63 C 0.6689(8) 0.6356(14) 1.1452(7) 0.182(9) Uani 1 1 d .
H63A H 0.6450 0.6820 1.1321 0.274 Uiso 1 1 calc R
H63B H 0.6549 0.5722 1.1409 0.274 Uiso 1 1 calc R
H63C H 0.7006 0.6401 1.1308 0.274 Uiso 1 1 calc R
C64 C 0.6491(7) 0.7186(12) 1.2199(7) 0.109(5) Uani 1 1 d .
C65 C 0.6002(7) 0.7673(15) 1.2015(8) 0.142(7) Uani 1 1 d .
H65 H 0.5860 0.7650 1.1717 0.170 Uiso 1 1 calc R
C66 C 0.5800(8) 0.8177(15) 1.2386(10) 0.160(8) Uani 1 1 d .
H66 H 0.5481 0.8453 1.2310 0.192 Uiso 1 1 calc R
C67 C 0.5988(6) 0.8350(11) 1.2856(8) 0.131(6) Uani 1 1 d .
H67 H 0.5826 0.8685 1.3077 0.158 Uiso 1 1 calc R
C68 C 0.6476(6) 0.7889(11) 1.2899(8) 0.112(5) Uani 1 1 d .
C69 C 0.6839(8) 0.7873(13) 1.3308(8) 0.134(7) Uani 1 1 d .
C70 C 0.6617(7) 0.8491(12) 1.3686(6) 0.151(7) Uani 1 1 d .
H70A H 0.6552 0.8089 1.3939 0.227 Uiso 1 1 calc R
H70B H 0.6301 0.8786 1.3569 0.227 Uiso 1 1 calc R
H70C H 0.6859 0.8982 1.3782 0.227 Uiso 1 1 calc R
C71 C 0.7639(7) 0.7408(16) 1.3751(7) 0.152(7) Uani 1 1 d .
H71A H 0.7845 0.7989 1.3759 0.182 Uiso 1 1 calc R
H71B H 0.7482 0.7362 1.4038 0.182 Uiso 1 1 calc R
C72 C 0.7960(9) 0.6609(19) 1.3706(13) 0.241(16) Uani 1 1 d .
H72A H 0.7734 0.6063 1.3735 0.289 Uiso 1 1 calc R
H72B H 0.8185 0.6615 1.3983 0.289 Uiso 1 1 calc R
C73 C 0.8304(8) 0.6301(15) 1.3350(7) 0.157(7) Uani 1 1 d .
H73A H 0.8491 0.6841 1.3235 0.189 Uiso 1 1 calc R
H73B H 0.8547 0.5814 1.3464 0.189 Uiso 1 1 calc R
C74 C 0.8283(6) 0.5547(12) 1.2715(8) 0.143(8) Uani 1 1 d .
H74A H 0.8511 0.5072 1.2862 0.171 Uiso 1 1 calc R
H74B H 0.8486 0.6049 1.2587 0.171 Uiso 1 1 calc R
C75 C 0.7918(9) 0.5099(15) 1.2360(8) 0.157(7) Uani 1 1 d .
H75A H 0.8132 0.4708 1.2178 0.189 Uiso 1 1 calc R
H75B H 0.7717 0.4650 1.2525 0.189 Uiso 1 1 calc R
C76 C 0.7555(8) 0.5554(13) 1.2039(8) 0.168(9) Uani 1 1 d .
H76A H 0.7756 0.5899 1.1829 0.202 Uiso 1 1 calc R
H76B H 0.7382 0.5040 1.1867 0.202 Uiso 1 1 calc R
C77 C 0.6036(7) 0.7787(14) 0.8991(6) 0.151(7) Uani 1 1 d .
H77A H 0.5853 0.7519 0.8726 0.226 Uiso 1 1 calc R
H77B H 0.6017 0.7353 0.9241 0.226 Uiso 1 1 calc R
H77C H 0.6389 0.7885 0.8932 0.226 Uiso 1 1 calc R
C78 C 0.5833(9) 0.859(2) 0.9087(7) 0.169(8) Uani 1 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'
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'
Mo Mo -1.6832 0.6857 '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
C2 Mo1 C6 146.2(3) . .
C2 Mo1 C1 142.2(3) . .
C6 Mo1 C1 71.5(3) . .
C2 Mo1 C5 101.5(3) . .
C6 Mo1 C5 82.0(4) . .
C1 Mo1 C5 80.7(3) . .
C2 Mo1 C8 84.9(3) . .
C6 Mo1 C8 111.6(4) . .
C1 Mo1 C8 74.1(3) . .
C5 Mo1 C8 145.1(3) . .
C2 Mo1 C3 84.5(3) . .
C6 Mo1 C3 74.5(4) . .
C1 Mo1 C3 116.1(3) . .
C5 Mo1 C3 143.7(3) . .
C8 Mo1 C3 70.7(3) . .
C2 Mo1 C4 72.4(3) . .
C6 Mo1 C4 138.4(3) . .
C1 Mo1 C4 72.6(3) . .
C5 Mo1 C4 72.0(3) . .
C8 Mo1 C4 77.6(3) . .
C3 Mo1 C4 142.1(3) . .
C2 Mo1 C7 73.2(3) . .
C6 Mo1 C7 75.6(4) . .
C1 Mo1 C7 140.8(3) . .
C5 Mo1 C7 74.1(4) . .
C8 Mo1 C7 139.4(3) . .
C3 Mo1 C7 73.5(3) . .
C4 Mo1 C7 124.7(3) . .
C57 Mo2 C60 112.4(4) . .
C57 Mo2 C55 145.7(4) . .
C60 Mo2 C55 81.8(3) . .
C57 Mo2 C54 82.6(4) . .
C60 Mo2 C54 144.4(3) . .
C55 Mo2 C54 104.1(3) . .
C57 Mo2 C56 71.7(4) . .
C60 Mo2 C56 73.6(4) . .
C55 Mo2 C56 142.1(4) . .
C54 Mo2 C56 81.8(4) . .
C57 Mo2 C59 138.6(4) . .
C60 Mo2 C59 77.3(3) . .
C55 Mo2 C59 73.5(4) . .
C54 Mo2 C59 71.1(3) . .
C56 Mo2 C59 73.3(4) . .
C57 Mo2 C58 75.2(4) . .
C60 Mo2 C58 140.3(4) . .
C55 Mo2 C58 74.7(3) . .
C54 Mo2 C58 73.5(4) . .
C56 Mo2 C58 140.8(4) . .
C59 Mo2 C58 123.9(4) . .
C57 Mo2 N32 76.0(4) . 4_676
C60 Mo2 N32 70.6(3) . 4_676
C55 Mo2 N32 80.2(3) . 4_676
C54 Mo2 N32 144.8(3) . 4_676
C56 Mo2 N32 116.5(4) . 4_676
C59 Mo2 N32 140.9(3) . 4_676
C58 Mo2 N32 74.2(3) . 4_676
N9 Ni1 N11 178.4(3) . .
N9 Ni1 N10 78.9(4) . .
N11 Ni1 N10 102.1(4) . .
N9 Ni1 N1 89.6(3) . .
N11 Ni1 N1 91.5(3) . .
N10 Ni1 N1 90.1(3) . .
N9 Ni1 N12 79.6(4) . .
N11 Ni1 N12 99.4(4) . .
N10 Ni1 N12 158.1(4) . .
N1 Ni1 N12 85.9(3) . .
N9 Ni1 N21 92.2(3) . .
N11 Ni1 N21 86.7(3) . .
N10 Ni1 N21 88.0(3) . .
N1 Ni1 N21 177.0(3) . .
N12 Ni1 N21 96.7(3) . .
N13 Ni2 N14 80.7(4) . .
N13 Ni2 N15 173.0(3) . .
N14 Ni2 N15 103.8(4) . .
N13 Ni2 N8 95.5(3) . 2_646
N14 Ni2 N8 85.7(3) . 2_646
N15 Ni2 N8 90.2(3) . 2_646
N13 Ni2 N16 78.2(4) . .
N14 Ni2 N16 158.9(4) . .
N15 Ni2 N16 97.3(4) . .
N8 Ni2 N16 94.2(3) 2_646 .
N13 Ni2 N2 87.3(3) . .
N14 Ni2 N2 88.5(3) . .
N15 Ni2 N2 87.5(3) . .
N8 Ni2 N2 173.1(3) 2_646 .
N16 Ni2 N2 92.5(3) . .
N17 Ni3 N20 78.4(5) . .
N17 Ni3 N19 176.6(5) . .
N20 Ni3 N19 105.0(5) . .
N17 Ni3 N18 77.8(4) . .
N20 Ni3 N18 156.2(5) . .
N19 Ni3 N18 98.7(4) . .
N17 Ni3 C61 89.9(3) . .
N20 Ni3 C61 85.6(3) . .
N19 Ni3 C61 90.4(3) . .
N18 Ni3 C61 92.3(3) . .
N17 Ni3 N3 92.9(3) . .
N20 Ni3 N3 93.2(3) . .
N19 Ni3 N3 87.0(3) . .
N18 Ni3 N3 89.9(3) . .
C61 Ni3 N3 176.8(3) . .
N28 Ni4 N31 82.4(7) . .
N28 Ni4 N30 171.1(7) . .
N31 Ni4 N30 105.6(6) . .
N28 Ni4 N27 91.6(4) . 2_647
N31 Ni4 N27 88.7(4) . 2_647
N30 Ni4 N27 84.7(4) . 2_647
N28 Ni4 N22 92.1(4) . .
N31 Ni4 N22 87.1(4) . .
N30 Ni4 N22 92.2(4) . .
N27 Ni4 N22 174.0(3) 2_647 .
N28 Ni4 N29 76.0(7) . .
N31 Ni4 N29 158.4(6) . .
N30 Ni4 N29 95.9(6) . .
N27 Ni4 N29 90.8(4) 2_647 .
N22 Ni4 N29 94.7(4) . .
H2O1 O1 H101 78.8 . .
H1O2 O2 H2O2 107.7 . .
H1O3 O3 H2O3 107.7 . .
H1O4 O4 H2O4 107.7 . .
H105 O5 H2O5 95.8 . .
H106 O6 H206 104.6 . .
H1O7 O7 H2O7 107.7 . .
H1O8 O8 H2O8 107.7 . .
H1O9 O9 H2O9 107.7 . .
H110 O10 H210 107.7 . .
H111 O11 H211 109.8 . .
H112 O12 H212 111.7 . .
H114 O14 H214 107.7 . .
C1 N1 Ni1 166.4(7) . .
C2 N2 Ni2 147.8(6) . .
C3 N3 Ni3 156.7(7) . .
C8 N8 Ni2 157.5(6) . 2_656
C11 N9 C15 124.1(11) . .
C11 N9 Ni1 117.6(8) . .
C15 N9 Ni1 118.3(9) . .
C9 N10 C23 123.6(10) . .
C9 N10 Ni1 114.7(8) . .
C23 N10 Ni1 121.8(8) . .
C20 N11 C21 115.7(9) . .
C20 N11 Ni1 114.3(8) . .
C21 N11 Ni1 109.4(7) . .
C20 N11 H11 105.5 . .
C21 N11 H11 105.5 . .
Ni1 N11 H11 105.5 . .
C16 N12 C18 127.2(11) . .
C16 N12 Ni1 112.1(8) . .
C18 N12 Ni1 119.1(9) . .
C41 N13 C45 125.2(10) . .
C41 N13 Ni2 115.5(7) . .
C45 N13 Ni2 117.6(8) . .
C39 N14 C53 126.9(9) . .
C39 N14 Ni2 112.6(7) . .
C53 N14 Ni2 120.1(7) . .
C50 N15 C51 116.0(9) . .
C50 N15 Ni2 112.5(7) . .
C51 N15 Ni2 109.4(6) . .
C50 N15 H15 106.1 . .
C51 N15 H15 106.1 . .
Ni2 N15 H15 106.1 . .
C46 N16 C48 125.3(11) . .
C46 N16 Ni2 114.2(9) . .
C48 N16 Ni2 120.3(8) . .
C30 N17 C26 125.8(12) . .
C30 N17 Ni3 117.1(10) . .
C26 N17 Ni3 117.1(8) . .
C24 N18 C38 124.7(12) . .
C24 N18 Ni3 114.5(9) . .
C38 N18 Ni3 120.4(9) . .
C35 N19 C36 115.1(13) . .
C35 N19 Ni3 109.4(10) . .
C36 N19 Ni3 114.4(9) . .
C35 N19 H19 105.7 . .
C36 N19 H19 105.7 . .
Ni3 N19 H19 105.7 . .
C31 N20 C33 123.4(14) . .
C31 N20 Ni3 115.0(10) . .
C33 N20 Ni3 120.0(11) . .
C54 N21 Ni1 153.6(7) . .
C55 N22 Ni4 144.8(7) . .
C60 N27 Ni4 158.1(8) . 2_657
C64 N28 C68 120.3(18) . .
C64 N28 Ni4 114.6(14) . .
C68 N28 Ni4 124.1(15) . .
C69 N29 C71 136(2) . .
C69 N29 Ni4 107.9(16) . .
C71 N29 Ni4 116.6(11) . .
C74 N30 C73 99.6(17) . .
C74 N30 Ni4 118.3(11) . .
C73 N30 Ni4 123.4(12) . .
C74 N30 H30 104.5 . .
C73 N30 H30 104.5 . .
Ni4 N30 H30 104.5 . .
C62 N31 C76 131.6(19) . .
C62 N31 Ni4 116.8(13) . .
C76 N31 Ni4 111.2(14) . .
C61 N32 Mo2 178.3(8) . 4_575
N1 C1 Mo1 178.3(8) . .
N2 C2 Mo1 172.1(7) . .
N3 C3 Mo1 175.7(7) . .
N4 C4 Mo1 178.2(8) . .
N5 C5 Mo1 179.2(10) . .
N6 C6 Mo1 178.7(10) . .
N7 C7 Mo1 175.9(8) . .
N8 C8 Mo1 179.0(7) . .
N10 C9 C11 115.5(10) . .
N10 C9 C10 126.0(12) . .
C11 C9 C10 118.5(12) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N9 C11 C12 118.2(13) . .
N9 C11 C9 113.0(10) . .
C12 C11 C9 128.4(14) . .
C13 C12 C11 119.0(18) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C12 C13 C14 122.8(18) . .
C12 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C15 C14 C13 115.9(16) . .
C15 C14 H14 122.1 . .
C13 C14 H14 122.1 . .
N9 C15 C14 119.9(15) . .
N9 C15 C16 112.5(11) . .
C14 C15 C16 127.6(14) . .
N12 C16 C15 117.3(10) . .
N12 C16 C17 123.0(15) . .
C15 C16 C17 119.7(13) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N12 C18 C19 115.4(11) . .
N12 C18 H18A 108.4 . .
C19 C18 H18A 108.4 . .
N12 C18 H18B 108.4 . .
C19 C18 H18B 108.4 . .
H18A C18 H18B 107.5 . .
C20 C19 C18 115.9(12) . .
C20 C19 H19A 108.3 . .
C18 C19 H19A 108.3 . .
C20 C19 H19B 108.3 . .
C18 C19 H19B 108.3 . .
H19A C19 H19B 107.4 . .
N11 C20 C19 113.7(10) . .
N11 C20 H20A 108.8 . .
C19 C20 H20A 108.8 . .
N11 C20 H20B 108.8 . .
C19 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
C22 C21 N11 112.8(10) . .
C22 C21 H21A 109.0 . .
N11 C21 H21A 109.0 . .
C22 C21 H21B 109.0 . .
N11 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C21 C22 C23 118.5(11) . .
C21 C22 H22A 107.7 . .
C23 C22 H22A 107.7 . .
C21 C22 H22B 107.7 . .
C23 C22 H22B 107.7 . .
H22A C22 H22B 107.1 . .
N10 C23 C22 112.2(9) . .
N10 C23 H23A 109.2 . .
C22 C23 H23A 109.2 . .
N10 C23 H23B 109.2 . .
C22 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
N18 C24 C26 117.2(12) . .
N18 C24 C25 124.3(16) . .
C26 C24 C25 118.4(15) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N17 C26 C27 121.4(15) . .
N17 C26 C24 113.0(10) . .
C27 C26 C24 125.5(15) . .
C28 C27 C26 117(2) . .
C28 C27 H27 121.5 . .
C26 C27 H27 121.5 . .
C27 C28 C29 127(2) . .
C27 C28 H28 116.7 . .
C29 C28 H28 116.7 . .
C28 C29 C30 112.6(17) . .
C28 C29 H29 123.7 . .
C30 C29 H29 123.7 . .
N17 C30 C31 113.5(12) . .
N17 C30 C29 116.4(17) . .
C31 C30 C29 130.1(16) . .
N20 C31 C30 115.4(11) . .
N20 C31 C32 122.1(17) . .
C30 C31 C32 122.3(16) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N20 C33 C34 109.0(13) . .
N20 C33 H33A 109.9 . .
C34 C33 H33A 109.9 . .
N20 C33 H33B 109.9 . .
C34 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
C35 C34 C33 120.9(15) . .
C35 C34 H34A 107.1 . .
C33 C34 H34A 107.1 . .
C35 C34 H34B 107.1 . .
C33 C34 H34B 107.1 . .
H34A C34 H34B 106.8 . .
N19 C35 C34 115.6(14) . .
N19 C35 H35A 108.4 . .
C34 C35 H35A 108.4 . .
N19 C35 H35B 108.4 . .
C34 C35 H35B 108.4 . .
H35A C35 H35B 107.5 . .
N19 C36 C37 109.9(11) . .
N19 C36 H36A 109.7 . .
C37 C36 H36A 109.7 . .
N19 C36 H36B 109.7 . .
C37 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
C36 C37 C38 118.3(12) . .
C36 C37 H37A 107.7 . .
C38 C37 H37A 107.7 . .
C36 C37 H37B 107.7 . .
C38 C37 H37B 107.7 . .
H37A C37 H37B 107.1 . .
N18 C38 C37 113.8(11) . .
N18 C38 H38A 108.8 . .
C37 C38 H38A 108.8 . .
N18 C38 H38B 108.8 . .
C37 C38 H38B 108.8 . .
H38A C38 H38B 107.7 . .
N14 C39 C41 113.9(9) . .
N14 C39 C40 120.0(12) . .
C41 C39 C40 126.0(12) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N13 C41 C39 116.3(9) . .
N13 C41 C42 118.6(11) . .
C39 C41 C42 125.1(12) . .
C43 C42 C41 113.4(13) . .
C43 C42 H42 123.3 . .
C41 C42 H42 123.3 . .
C42 C43 C44 127.7(14) . .
C42 C43 H43 116.1 . .
C44 C43 H43 116.1 . .
C43 C44 C45 114.3(14) . .
C43 C44 H44 122.8 . .
C45 C44 H44 122.8 . .
N13 C45 C44 120.7(13) . .
N13 C45 C46 112.4(9) . .
C44 C45 C46 126.8(12) . .
N16 C46 C47 125.6(14) . .
N16 C46 C45 116.4(10) . .
C47 C46 C45 117.9(12) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N16 C48 C49 112.5(10) . .
N16 C48 H48A 109.1 . .
C49 C48 H48A 109.1 . .
N16 C48 H48B 109.1 . .
C49 C48 H48B 109.1 . .
H48A C48 H48B 107.8 . .
C50 C49 C48 115.8(10) . .
C50 C49 H49 122.1 . .
C48 C49 H49 122.1 . .
N15 C50 C49 111.6(9) . .
N15 C50 H50A 109.3 . .
C49 C50 H50A 109.3 . .
N15 C50 H50B 109.3 . .
C49 C50 H50B 109.3 . .
H50A C50 H50B 108.0 . .
N15 C51 C52 113.3(8) . .
N15 C51 H51A 108.9 . .
C52 C51 H51A 108.9 . .
N15 C51 H51B 108.9 . .
C52 C51 H51B 108.9 . .
H51A C51 H51B 107.7 . .
C53 C52 C51 122.4(9) . .
C53 C52 H52A 106.7 . .
C51 C52 H52A 106.7 . .
C53 C52 H52B 106.7 . .
C51 C52 H52B 106.7 . .
H52A C52 H52B 106.6 . .
N14 C53 C52 113.0(8) . .
N14 C53 H53A 109.0 . .
C52 C53 H53A 109.0 . .
N14 C53 H53B 109.0 . .
C52 C53 H53B 109.0 . .
H53A C53 H53B 107.8 . .
N21 C54 Mo2 178.7(8) . .
N22 C55 Mo2 179.6(8) . .
N23 C56 Mo2 178.5(10) . .
N24 C57 Mo2 178.0(10) . .
N26 C58 Mo2 176.9(9) . .
N25 C59 Mo2 179.0(9) . .
N27 C60 Mo2 175.6(8) . .
N32 C61 Ni3 162.0(7) . .
N31 C62 C63 122(2) . .
N31 C62 C64 110.9(17) . .
C63 C62 C64 127.2(19) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N28 C64 C62 114.8(17) . .
N28 C64 C65 123(2) . .
C62 C64 C65 121.9(19) . .
C66 C65 C64 107.0(19) . .
C66 C65 H65 126.5 . .
C64 C65 H65 126.5 . .
C65 C66 C67 134(2) . .
C65 C66 H66 113.1 . .
C67 C66 H66 113.1 . .
C68 C67 C66 104.3(19) . .
C68 C67 H67 127.9 . .
C66 C67 H67 127.9 . .
N28 C68 C67 131(2) . .
N28 C68 C69 102.9(16) . .
C67 C68 C69 126(2) . .
N29 C69 C68 128(2) . .
N29 C69 C70 122(2) . .
C68 C69 C70 109.1(18) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 C71 N29 113(2) . .
C72 C71 H71A 109.0 . .
N29 C71 H71A 109.0 . .
C72 C71 H71B 109.0 . .
N29 C71 H71B 109.0 . .
H71A C71 H71B 107.8 . .
C71 C72 C73 133(3) . .
C71 C72 H72A 103.8 . .
C73 C72 H72A 103.8 . .
C71 C72 H72B 103.8 . .
C73 C72 H72B 103.8 . .
H72A C72 H72B 105.4 . .
N30 C73 C72 101.3(19) . .
N30 C73 H73A 111.5 . .
C72 C73 H73A 111.5 . .
N30 C73 H73B 111.5 . .
C72 C73 H73B 111.5 . .
H73A C73 H73B 109.3 . .
N30 C74 C75 101.6(14) . .
N30 C74 H74A 111.4 . .
C75 C74 H74A 111.4 . .
N30 C74 H74B 111.4 . .
C75 C74 H74B 111.4 . .
H74A C74 H74B 109.3 . .
C76 C75 C74 129(2) . .
C76 C75 H75A 105.0 . .
C74 C75 H75A 105.0 . .
C76 C75 H75B 105.0 . .
C74 C75 H75B 105.0 . .
H75A C75 H75B 105.9 . .
N31 C76 C75 124(2) . .
N31 C76 H76A 106.3 . .
C75 C76 H76A 106.3 . .
N31 C76 H76B 106.3 . .
C75 C76 H76B 106.3 . .
H76A C76 H76B 106.4 . .
C78 C77 H77A 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C78 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N33 C78 C77 173(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C2 2.134(9) .
Mo1 C6 2.147(11) .
Mo1 C1 2.151(10) .
Mo1 C5 2.156(9) .
Mo1 C8 2.157(9) .
Mo1 C3 2.162(9) .
Mo1 C4 2.166(10) .
Mo1 C7 2.183(10) .
Mo2 C57 2.099(10) .
Mo2 C60 2.113(10) .
Mo2 C55 2.114(10) .
Mo2 C54 2.127(9) .
Mo2 C56 2.133(11) .
Mo2 C59 2.174(11) .
Mo2 C58 2.176(11) .
Mo2 N32 2.193(9) 4_676
Ni1 N9 1.951(9) .
Ni1 N11 1.991(9) .
Ni1 N10 2.032(9) .
Ni1 N1 2.053(8) .
Ni1 N12 2.067(9) .
Ni1 N21 2.096(9) .
Ni2 N13 1.949(8) .
Ni2 N14 2.022(8) .
Ni2 N15 2.058(9) .
Ni2 N8 2.083(7) 2_646
Ni2 N16 2.101(9) .
Ni2 N2 2.147(7) .
Ni3 N17 1.954(9) .
Ni3 N20 1.990(11) .
Ni3 N19 2.007(10) .
Ni3 N18 2.053(10) .
Ni3 C61 2.111(9) .
Ni3 N3 2.142(9) .
Ni4 N28 1.882(13) .
Ni4 N31 1.903(14) .
Ni4 N30 2.036(13) .
Ni4 N27 2.079(8) 2_647
Ni4 N22 2.106(8) .
Ni4 N29 2.165(14) .
O1 H2O1 0.8499 .
O1 H101 0.8961 .
O2 H1O2 0.8500 .
O2 H2O2 0.8499 .
O3 H1O3 0.8499 .
O3 H2O3 0.8500 .
O4 H1O4 0.8503 .
O4 H2O4 0.8500 .
O5 H105 0.8166 .
O5 H2O5 0.8499 .
O6 H106 0.8747 .
O6 H206 0.9636 .
O7 H1O7 0.8499 .
O7 H2O7 0.8500 .
O8 H1O8 0.8500 .
O8 H2O8 0.8501 .
O9 H1O9 0.8500 .
O9 H2O9 0.8500 .
O10 H110 0.8499 .
O10 H210 0.8500 .
O11 H111 0.8950 .
O11 H211 0.8478 .
O12 H112 0.9424 .
O12 H212 0.8501 .
O14 H114 0.8500 .
O14 H214 0.8498 .
N1 C1 1.140(10) .
N2 C2 1.126(9) .
N3 C3 1.142(10) .
N4 C4 1.163(10) .
N5 C5 1.149(11) .
N6 C6 1.105(12) .
N7 C7 1.159(11) .
N8 C8 1.142(9) .
N8 Ni2 2.083(7) 2_656
N9 C11 1.296(13) .
N9 C15 1.315(13) .
N10 C9 1.262(13) .
N10 C23 1.419(13) .
N11 C20 1.417(14) .
N11 C21 1.501(14) .
N11 H11 0.9100 .
N12 C16 1.299(15) .
N12 C18 1.460(15) .
N13 C41 1.288(12) .
N13 C45 1.323(12) .
N14 C39 1.343(13) .
N14 C53 1.433(12) .
N15 C50 1.440(13) .
N15 C51 1.473(13) .
N15 H15 0.9100 .
N16 C46 1.232(13) .
N16 C48 1.450(14) .
N17 C30 1.294(15) .
N17 C26 1.309(14) .
N18 C24 1.233(14) .
N18 C38 1.465(15) .
N19 C35 1.406(19) .
N19 C36 1.425(16) .
N19 H19 0.9100 .
N20 C31 1.282(17) .
N20 C33 1.520(18) .
N21 C54 1.165(10) .
N22 C55 1.144(10) .
N23 C56 1.158(12) .
N24 C57 1.154(12) .
N25 C59 1.139(11) .
N26 C58 1.153(11) .
N27 C60 1.147(11) .
N27 Ni4 2.079(8) 2_657
N28 C64 1.319(19) .
N28 C68 1.321(19) .
N29 C69 1.109(19) .
N29 C71 1.55(2) .
N30 C74 1.399(18) .
N30 C73 1.41(2) .
N30 H30 0.9100 .
N31 C62 1.303(18) .
N31 C76 1.376(19) .
N32 C61 1.149(10) .
N32 Mo2 2.193(9) 4_575
N33 C78 1.18(3) .
C9 C11 1.483(16) .
C9 C10 1.505(15) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.394(18) .
C12 C13 1.28(2) .
C12 H12 0.9300 .
C13 C14 1.41(2) .
C13 H13 0.9300 .
C14 C15 1.354(19) .
C14 H14 0.9300 .
C15 C16 1.473(17) .
C16 C17 1.512(16) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.496(19) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.487(18) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.424(17) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.539(17) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C26 1.439(18) .
C24 C25 1.495(18) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.330(18) .
C27 C28 1.28(2) .
C27 H27 0.9300 .
C28 C29 1.41(3) .
C28 H28 0.9300 .
C29 C30 1.47(2) .
C29 H29 0.9300 .
C30 C31 1.42(2) .
C31 C32 1.520(17) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.56(2) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.45(2) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.47(2) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.51(2) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C41 1.449(16) .
C39 C40 1.504(15) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.460(15) .
C42 C43 1.34(2) .
C42 H42 0.9300 .
C43 C44 1.36(2) .
C43 H43 0.9300 .
C44 C45 1.373(15) .
C44 H44 0.9300 .
C45 C46 1.496(17) .
C46 C47 1.488(15) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 C49 1.481(17) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.474(16) .
C49 H49 0.9300 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.528(16) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.504(15) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C62 C63 1.41(2) .
C62 C64 1.47(2) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 C65 1.51(2) .
C65 C66 1.44(3) .
C65 H65 0.9300 .
C66 C67 1.46(3) .
C66 H66 0.9300 .
C67 C68 1.42(2) .
C67 H67 0.9300 .
C68 C69 1.48(3) .
C69 C70 1.56(2) .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 C72 1.41(3) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 C73 1.50(3) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 C75 1.50(2) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 C76 1.44(2) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C78 1.28(3) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
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 0.000 -0.004 0.000 515 136 ' '
2 0.080 0.264 0.519 27 8 ' '
3 0.099 0.394 0.455 12 2 ' '
4 0.154 0.101 0.696 20 5 ' '
5 0.346 0.601 0.804 20 5 ' '
6 0.500 0.387 0.500 515 136 ' '
7 0.419 0.764 0.981 26 8 ' '
8 0.401 0.894 0.045 13 2 ' '
9 0.580 0.236 0.019 27 8 ' '
10 0.599 0.106 0.955 11 2 ' '
11 0.654 0.399 0.196 20 5 ' '
12 0.846 0.899 0.304 20 5 ' '
13 0.919 0.736 0.481 27 8 ' '
14 0.901 0.606 0.545 12 2 ' '
