#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305102.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_4305102
loop_
_publ_author_name
'Wen-Hua Zhang'
'Ying-Lin Song'
'Zhen-Hong Wei'
'Ling-Ling Li'
'Yu-Jian Huang'
'Yong Zhang'
'Jian-Ping Lang'
_publ_contact_author_email       jplang@suda.edu.cn
_publ_contact_author_fax         86-512-65880089
_publ_contact_author_name        'Jian-Ping Lang'
_publ_contact_author_phone       86-512-65882865
_publ_section_title
;
Assembly of [(η5-C5Me5)MoS3Cu3]-Supported One-Dimensional Chains with
Single, Double, Triple, and Quadruple Strands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5332
_journal_page_last               5346
_journal_paper_doi               10.1021/ic8003454
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C62 H72 Cu6 Mo2 N9 S9, 0.25(C2 N2 S2), 0.25(C2 N2 S2)'
_chemical_formula_sum            'C126 H144 Cu12 Mo4 N20 S20'
_chemical_formula_weight         3726.05
_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                105.64(3)
_cell_angle_beta                 94.00(3)
_cell_angle_gamma                94.80(3)
_cell_formula_units_Z            1
_cell_length_a                   12.059(2)
_cell_length_b                   16.276(3)
_cell_length_c                   19.308(4)
_cell_measurement_reflns_used    7697
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     3619.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.1034
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25229
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  0.8314
_exptl_absorpt_correction_T_min  0.5334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.982
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         7543
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.1027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1160P)²+17.6680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2714
_reflns_number_gt                5223
_reflns_number_total             7543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003454-file003_1.cif
_cod_data_source_block
{[{(h5-C5Me5)MoS3Cu3}2(m-bpp)3(m-NCS)2(NCS)](NCS)}n
_cod_database_code               4305102
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
Mo1 Mo 0.69700(15) 1.32461(12) 0.74156(9) 0.0381(6) Uani 1 1 d . . .
Mo2 Mo 0.84780(14) 0.73622(11) 0.52602(10) 0.0357(5) Uani 1 1 d . . .
Cu1 Cu 0.8926(2) 1.4098(2) 0.79245(17) 0.0733(11) Uani 1 1 d . . .
Cu2 Cu 0.7390(2) 1.31203(17) 0.87682(13) 0.0445(7) Uani 1 1 d . . .
Cu3 Cu 0.8366(2) 1.20218(18) 0.71562(15) 0.0492(8) Uani 1 1 d . . .
Cu4 Cu 0.6996(2) 0.85028(17) 0.56416(15) 0.0470(8) Uani 1 1 d . . .
Cu5 Cu 0.8415(2) 0.74016(18) 0.66660(14) 0.0477(8) Uani 1 1 d . . .
Cu6 Cu 0.6617(2) 0.62660(17) 0.51137(15) 0.0468(8) Uani 1 1 d . . .
S1 S 1.2510(8) 1.4595(7) 0.9012(5) 0.113(3) Uiso 1 1 d . . .
S2 S 0.8552(4) 1.3225(4) 0.6822(3) 0.0454(14) Uani 1 1 d . . .
S3 S 0.7361(5) 1.4347(4) 0.8451(3) 0.0468(15) Uani 1 1 d . . .
S4 S 0.6880(4) 1.2027(4) 0.7786(3) 0.0420(14) Uani 1 1 d . . .
S5 S 0.6934(5) 0.9715(4) 0.5086(3) 0.0550(16) Uani 1 1 d . . .
S6 S 0.6786(4) 0.7389(3) 0.4660(3) 0.0396(13) Uani 1 1 d . . .
S7 S 0.8684(4) 0.8541(3) 0.6232(3) 0.0433(14) Uani 1 1 d . . .
S8 S 0.8246(4) 0.6225(3) 0.5727(3) 0.0432(14) Uani 1 1 d . . .
S9 S 0.6598(5) 0.4854(4) 0.4094(4) 0.0590(17) Uani 1 1 d . . .
N1 N 1.0407(18) 1.4471(12) 0.8360(10) 0.057(5) Uani 1 1 d . . .
N2 N 0.8726(13) 1.3031(11) 0.9396(8) 0.030(4) Uani 1 1 d . . .
N3 N 1.6069(13) 1.3038(12) 0.9395(9) 0.050(5) Uani 1 1 d D . .
N4 N 0.9687(15) 1.1610(13) 0.7577(11) 0.050(5) Uani 1 1 d . A .
N5 N 1.5807(15) 0.8854(13) 0.6311(10) 0.068(6) Uani 1 1 d D . .
N6 N 0.7975(15) 1.1030(13) 0.6244(10) 0.048(5) Uani 1 1 d . . .
N7 N 0.713(2) 0.7459(17) 0.7307(13) 0.088(5) Uani 1 1 d . . .
N8 N -0.0214(14) 0.7285(11) 0.7356(9) 0.061(3) Uani 1 1 d D . .
N9 N 0.4816(14) 0.4001(12) 0.4544(11) 0.053(5) Uani 1 1 d . . .
C1 C 1.129(2) 1.4525(16) 0.8635(12) 0.060(7) Uani 1 1 d . . .
C2 C 0.9292(16) 1.3755(14) 0.9852(11) 0.039(5) Uani 1 1 d . . .
H2 H 0.9090 1.4296 0.9818 0.047 Uiso 1 1 calc R . .
C3 C 1.0149(18) 1.3738(18) 1.0364(12) 0.056(7) Uani 1 1 d . . .
H3 H 1.0509 1.4264 1.0672 0.067 Uiso 1 1 calc R . .
C4 C 1.0482(16) 1.2994(19) 1.0433(12) 0.057(7) Uani 1 1 d D . .
C5 C 0.990(2) 1.2256(16) 0.9962(14) 0.058(7) Uani 1 1 d . . .
H5 H 1.0082 1.1704 0.9982 0.070 Uiso 1 1 calc R . .
C6 C 0.9055(17) 1.2337(15) 0.9462(12) 0.044(6) Uani 1 1 d . . .
H6 H 0.8690 1.1821 0.9141 0.053 Uiso 1 1 calc R . .
C7 C 1.1416(14) 1.2978(18) 1.0988(11) 0.066(8) Uani 1 1 d D . .
H7A H 1.1269 1.3352 1.1463 0.079 Uiso 1 1 calc R . .
H7B H 1.1415 1.2386 1.1033 0.079 Uiso 1 1 calc R . .
C8 C 1.2552(16) 1.3267(19) 1.0816(13) 0.084(9) Uani 1 1 d D . .
H8A H 1.2541 1.3822 1.0698 0.101 Uiso 1 1 calc R . .
H8B H 1.3107 1.3345 1.1238 0.101 Uiso 1 1 calc R . .
C9 C 1.2865(16) 1.2597(17) 1.0183(14) 0.081(9) Uani 1 1 d D . .
H9A H 1.2313 1.2543 0.9765 0.097 Uiso 1 1 calc R . .
H9B H 1.2811 1.2039 1.0299 0.097 Uiso 1 1 calc R . .
C10 C 1.4019(17) 1.277(2) 0.9963(15) 0.083(10) Uani 1 1 d D . .
C11 C 1.444(2) 1.357(2) 0.9943(14) 0.080(9) Uani 1 1 d D . .
H11 H 1.4044 1.4052 1.0112 0.096 Uiso 1 1 calc R . .
C12 C 1.548(2) 1.3654(15) 0.9662(13) 0.071(8) Uani 1 1 d D . .
H12 H 1.5780 1.4217 0.9672 0.085 Uiso 1 1 calc R . .
C13 C 1.5683(19) 1.2316(14) 0.9487(10) 0.057(7) Uani 1 1 d D . .
H13 H 1.6146 1.1863 0.9381 0.069 Uiso 1 1 calc R . .
C14 C 1.464(2) 1.2137(17) 0.9729(15) 0.076(8) Uani 1 1 d D . .
H14 H 1.4381 1.1567 0.9723 0.091 Uiso 1 1 calc R . .
C15 C 1.055(2) 1.2084(18) 0.7965(12) 0.059(7) Uani 1 1 d . . .
H15 H 1.0578 1.2689 0.8050 0.071 Uiso 1 1 calc R . .
C16 C 1.147(2) 1.1736(19) 0.8275(11) 0.058(7) Uani 1 1 d . A .
H16 H 1.2125 1.2098 0.8498 0.070 Uiso 1 1 calc R . .
C17 C 1.138(2) 1.0923(19) 0.8246(13) 0.061(7) Uani 1 1 d D . .
C18 C 1.048(3) 1.0407(19) 0.7843(18) 0.091(10) Uani 1 1 d . A .
H18 H 1.0402 0.9807 0.7788 0.109 Uiso 1 1 calc R . .
C19 C 0.965(2) 1.0787(18) 0.7509(17) 0.083(9) Uani 1 1 d . . .
H19 H 0.9040 1.0422 0.7218 0.100 Uiso 1 1 calc R A .
C20 C 1.218(4) 1.043(5) 0.857(3) 0.071(12) Uiso 0.50(2) 1 d PD A 1
H20A H 1.2379 1.0750 0.9085 0.085 Uiso 0.50(2) 1 calc PR A 1
H20B H 1.1784 0.9871 0.8557 0.085 Uiso 0.50(2) 1 calc PR A 1
C20A C 1.240(6) 1.059(5) 0.868(4) 0.071(12) Uiso 0.50 1 d P A 2
H20C H 1.2953 1.1082 0.8932 0.085 Uiso 0.50(2) 1 calc PR A 2
H20D H 1.2100 1.0316 0.9032 0.085 Uiso 0.50(2) 1 calc PR A 2
C21 C 1.325(4) 1.027(3) 0.822(2) 0.068(11) Uiso 0.50(2) 1 d PD A 1
H21A H 1.3598 1.0807 0.8145 0.081 Uiso 0.50(2) 1 calc PR A 1
H21B H 1.3783 1.0076 0.8544 0.081 Uiso 0.50(2) 1 calc PR A 1
C21A C 1.295(5) 0.991(4) 0.806(3) 0.068(11) Uiso 0.50 1 d P A 2
H21C H 1.3403 0.9545 0.8275 0.081 Uiso 0.50(2) 1 calc PR A 2
H21D H 1.2377 0.9544 0.7693 0.081 Uiso 0.50(2) 1 calc PR A 2
C22 C 1.299(3) 0.960(3) 0.752(2) 0.066(10) Uiso 0.50(2) 1 d PD A 1
H22A H 1.2488 0.9817 0.7195 0.079 Uiso 0.50(2) 1 calc PR A 1
H22B H 1.2572 0.9086 0.7602 0.079 Uiso 0.50(2) 1 calc PR A 1
C22A C 1.368(4) 1.048(3) 0.774(3) 0.066(10) Uiso 0.50 1 d P A 2
H22C H 1.4141 1.0919 0.8132 0.079 Uiso 0.50(2) 1 calc PR A 2
H22D H 1.3206 1.0772 0.7466 0.079 Uiso 0.50(2) 1 calc PR A 2
C23 C 1.400(3) 0.932(4) 0.713(2) 0.064(14) Uiso 0.50(2) 1 d PD A 1
C23A C 1.449(4) 0.992(3) 0.721(2) 0.045(12) Uiso 0.50(2) 1 d P A 2
C24 C 1.538(2) 0.9804(14) 0.7427(10) 0.061(3) Uani 1 1 d D . .
H24A H 1.5617 1.0256 0.7852 0.073 Uiso 0.50(2) 1 calc PR A 1
H24B H 1.5596 0.9986 0.7932 0.073 Uiso 0.50(2) 1 d PR A 2
C25 C 1.603(2) 0.9407(18) 0.6932(12) 0.088(5) Uani 1 1 d D A .
H25 H 1.6803 0.9565 0.7068 0.106 Uiso 1 1 calc R B 2
C26 C 1.497(3) 0.835(3) 0.638(2) 0.053(7) Uiso 0.50(2) 1 d PD A 1
H26 H 1.4994 0.7749 0.6167 0.064 Uiso 0.50(2) 1 calc PR A 1
C26A C 1.487(4) 0.910(3) 0.608(3) 0.053(7) Uiso 0.50 1 d P A 2
H26A H 1.4737 0.8990 0.5567 0.064 Uiso 0.50(2) 1 calc PR A 2
C27 C 1.401(2) 0.859(3) 0.673(2) 0.053(7) Uiso 0.50(2) 1 d PD A 1
H27 H 1.3366 0.8191 0.6652 0.064 Uiso 0.50(2) 1 calc PR A 1
C27A C 1.407(4) 0.950(3) 0.646(2) 0.053(7) Uiso 0.50 1 d P A 2
H27A H 1.3328 0.9503 0.6270 0.064 Uiso 0.50(2) 1 calc PR A 2
C28 C 0.5339(19) 1.2564(14) 0.6628(13) 0.050(6) Uani 1 1 d . . .
C29 C 0.4999(16) 1.3150(14) 0.7223(11) 0.040(5) Uani 1 1 d . . .
C30 C 0.5409(18) 1.3969(15) 0.7206(11) 0.049(6) Uani 1 1 d . . .
C31 C 0.6078(18) 1.3934(16) 0.6625(12) 0.053(6) Uani 1 1 d . . .
C32 C 0.6014(16) 1.2997(19) 0.6255(12) 0.058(7) Uani 1 1 d . . .
C33 C 0.498(2) 1.1588(15) 0.6378(13) 0.069(8) Uani 1 1 d . . .
H33A H 0.5247 1.1326 0.6752 0.103 Uiso 1 1 calc R . .
H33B H 0.5308 1.1334 0.5928 0.103 Uiso 1 1 calc R . .
H33C H 0.4165 1.1484 0.6296 0.103 Uiso 1 1 calc R . .
C34 C 0.4186(18) 1.287(2) 0.7729(13) 0.082(10) Uani 1 1 d . . .
H34A H 0.3458 1.2644 0.7456 0.123 Uiso 1 1 calc R . .
H34B H 0.4096 1.3366 0.8133 0.123 Uiso 1 1 calc R . .
H34C H 0.4493 1.2424 0.7915 0.123 Uiso 1 1 calc R . .
C35 C 0.513(2) 1.4804(19) 0.7710(14) 0.083(9) Uani 1 1 d . . .
H35A H 0.4809 1.5156 0.7423 0.124 Uiso 1 1 calc R . .
H35B H 0.5813 1.5117 0.7997 0.124 Uiso 1 1 calc R . .
H35C H 0.4589 1.4677 0.8032 0.124 Uiso 1 1 calc R . .
C36 C 0.666(2) 1.4623(19) 0.6394(15) 0.081(9) Uani 1 1 d . . .
H36A H 0.6128 1.4850 0.6104 0.122 Uiso 1 1 calc R . .
H36B H 0.7258 1.4401 0.6104 0.122 Uiso 1 1 calc R . .
H36C H 0.6977 1.5083 0.6820 0.122 Uiso 1 1 calc R . .
C37 C 0.649(2) 1.2639(17) 0.5538(11) 0.066(7) Uani 1 1 d . . .
H37A H 0.6720 1.2071 0.5514 0.099 Uiso 1 1 calc R . .
H37B H 0.7131 1.3025 0.5496 0.099 Uiso 1 1 calc R . .
H37C H 0.5910 1.2591 0.5140 0.099 Uiso 1 1 calc R . .
C38 C 0.7529(18) 1.0464(16) 0.5752(14) 0.048(6) Uani 1 1 d . . .
C39 C 0.622(2) 0.700(2) 0.7103(15) 0.088(5) Uani 1 1 d . . .
H39 H 0.6215 0.6560 0.6661 0.106 Uiso 1 1 calc R . .
C40 C 0.521(2) 0.702(2) 0.7426(16) 0.101(12) Uani 1 1 d . . .
H40 H 0.4608 0.6588 0.7238 0.121 Uiso 1 1 calc R . .
C41 C 0.5130(18) 0.766(2) 0.7993(13) 0.080(9) Uani 1 1 d D . .
C42 C 0.605(2) 0.824(2) 0.8252(16) 0.106(12) Uani 1 1 d . . .
H42 H 0.6026 0.8711 0.8661 0.127 Uiso 1 1 calc R . .
C43 C 0.707(2) 0.812(2) 0.7902(19) 0.095(11) Uani 1 1 d . . .
H43 H 0.7716 0.8512 0.8094 0.115 Uiso 1 1 calc R . .
C44 C 0.4060(18) 0.7768(16) 0.8352(14) 0.072(8) Uani 1 1 d D . .
H44A H 0.4202 0.8242 0.8804 0.086 Uiso 1 1 calc R . .
H44B H 0.3497 0.7932 0.8030 0.086 Uiso 1 1 calc R . .
C45 C 0.3587(17) 0.6972(17) 0.8527(15) 0.080(9) Uani 1 1 d D . .
H45A H 0.3467 0.6492 0.8078 0.096 Uiso 1 1 calc R . .
H45B H 0.4138 0.6818 0.8864 0.096 Uiso 1 1 calc R . .
C46 C 0.2502(16) 0.708(2) 0.8862(14) 0.088(9) Uani 1 1 d D . .
H46A H 0.2611 0.7584 0.9290 0.106 Uiso 1 1 calc R . .
H46B H 0.2297 0.6567 0.9033 0.106 Uiso 1 1 calc R . .
C47 C 0.1551(18) 0.718(2) 0.8357(13) 0.073(8) Uani 1 1 d D . .
C48 C 0.111(2) 0.648(2) 0.7808(16) 0.087(9) Uani 1 1 d D . .
H48 H 0.1409 0.5948 0.7742 0.104 Uiso 1 1 calc R . .
C49 C 0.019(2) 0.6577(14) 0.7335(12) 0.061(3) Uani 1 1 d D . .
H49 H -0.0145 0.6077 0.6979 0.073 Uiso 1 1 calc R . .
C50 C 0.024(2) 0.7933(14) 0.7871(11) 0.061(3) Uani 1 1 d D . .
H50 H -0.0054 0.8467 0.7907 0.073 Uiso 1 1 calc R . .
C51 C 0.1122(18) 0.7922(17) 0.8388(11) 0.068(7) Uani 1 1 d D . .
H51 H 0.1407 0.8431 0.8752 0.081 Uiso 1 1 calc R . .
C52 C 0.5564(18) 0.4342(13) 0.4362(12) 0.043(5) Uani 1 1 d . . .
C53 C 0.9151(16) 0.7039(15) 0.4118(10) 0.037(5) Uani 1 1 d . . .
C54 C 0.9678(19) 0.6570(15) 0.4482(13) 0.048(6) Uani 1 1 d . . .
C55 C 1.0335(18) 0.7101(18) 0.5077(13) 0.057(7) Uani 1 1 d . . .
C56 C 1.0225(18) 0.7915(14) 0.5015(13) 0.046(6) Uani 1 1 d . . .
C57 C 0.9463(18) 0.7911(16) 0.4441(14) 0.052(7) Uani 1 1 d . . .
C58 C 0.843(2) 0.666(2) 0.3399(16) 0.093(6) Uani 1 1 d . . .
H58A H 0.8903 0.6631 0.3000 0.140 Uiso 1 1 calc R . .
H58B H 0.7843 0.7032 0.3360 0.140 Uiso 1 1 calc R . .
H58C H 0.8096 0.6087 0.3376 0.140 Uiso 1 1 calc R . .
C59 C 0.963(2) 0.5572(16) 0.4255(16) 0.088(10) Uani 1 1 d . . .
H59A H 0.9190 0.5339 0.3784 0.132 Uiso 1 1 calc R . .
H59B H 0.9270 0.5346 0.4617 0.132 Uiso 1 1 calc R . .
H59C H 1.0386 0.5402 0.4222 0.132 Uiso 1 1 calc R . .
C60 C 1.111(2) 0.676(2) 0.5562(15) 0.102(12) Uani 1 1 d . . .
H60A H 1.0696 0.6306 0.5713 0.153 Uiso 1 1 calc R . .
H60B H 1.1404 0.7229 0.5990 0.153 Uiso 1 1 calc R . .
H60C H 1.1732 0.6532 0.5298 0.153 Uiso 1 1 calc R . .
C61 C 1.094(2) 0.866(2) 0.5510(17) 0.093(6) Uani 1 1 d . . .
H61A H 1.1676 0.8711 0.5326 0.140 Uiso 1 1 calc R . .
H61B H 1.1038 0.8577 0.5993 0.140 Uiso 1 1 calc R . .
H61C H 1.0588 0.9188 0.5535 0.140 Uiso 1 1 calc R . .
C62 C 0.9235(18) 0.8640(14) 0.4212(12) 0.093(6) Uani 1 1 d . . .
H62A H 0.9587 0.9159 0.4571 0.140 Uiso 1 1 calc R . .
H62B H 0.8425 0.8662 0.4158 0.140 Uiso 1 1 calc R . .
H62C H 0.9534 0.8602 0.3746 0.140 Uiso 1 1 calc R . .
N10 N 0.2967(18) -0.0333(14) 0.0272(12) 0.253(11) Uiso 0.50 1 d PRD C -1
S10 S 0.5213(18) 0.0279(14) 0.0111(12) 0.253(11) Uiso 0.50 1 d PRD C -1
C63 C 0.4252(18) -0.0076(14) 0.0157(12) 0.253(11) Uiso 0.50 1 d PRD C -1
S11 S 0.0469(18) 0.0319(14) 0.0568(12) 0.253(11) Uiso 0.50 1 d PRD D -1
N11 N -0.1186(18) -0.0249(14) -0.0625(12) 0.253(11) Uiso 0.50 1 d PRD D -1
C64 C -0.0376(18) 0.0096(14) 0.0137(12) 0.253(11) Uiso 0.50 1 d PRD D -1
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
S4 Mo1 S3 105.2(2) . . ?
S4 Mo1 S2 105.0(2) . . ?
S3 Mo1 S2 105.4(2) . . ?
S4 Mo1 C29 91.6(5) . . ?
S3 Mo1 C29 102.5(6) . . ?
S2 Mo1 C29 142.1(5) . . ?
S4 Mo1 C32 111.2(7) . . ?
S3 Mo1 C32 138.2(7) . . ?
S2 Mo1 C32 84.7(5) . . ?
C29 Mo1 C32 57.5(7) . . ?
S4 Mo1 C30 124.7(6) . . ?
S3 Mo1 C30 84.9(5) . . ?
S2 Mo1 C30 124.8(6) . . ?
C29 Mo1 C30 34.2(7) . . ?
C32 Mo1 C30 57.7(8) . . ?
S4 Mo1 C31 143.6(6) . . ?
S3 Mo1 C31 101.7(6) . . ?
S2 Mo1 C31 90.8(6) . . ?
C29 Mo1 C31 58.6(7) . . ?
C32 Mo1 C31 36.7(8) . . ?
C30 Mo1 C31 34.8(7) . . ?
S4 Mo1 C28 84.9(5) . . ?
S3 Mo1 C28 136.4(6) . . ?
S2 Mo1 C28 112.7(6) . . ?
C29 Mo1 C28 34.0(7) . . ?
C32 Mo1 C28 34.1(7) . . ?
C30 Mo1 C28 56.4(7) . . ?
C31 Mo1 C28 58.6(7) . . ?
S4 Mo1 Cu1 107.07(17) . . ?
S3 Mo1 Cu1 53.36(16) . . ?
S2 Mo1 Cu1 53.01(16) . . ?
C29 Mo1 Cu1 152.2(6) . . ?
C32 Mo1 Cu1 128.8(6) . . ?
C30 Mo1 Cu1 120.9(6) . . ?
C31 Mo1 Cu1 108.6(6) . . ?
C28 Mo1 Cu1 162.8(6) . . ?
S4 Mo1 Cu3 52.73(15) . . ?
S3 Mo1 Cu3 117.74(17) . . ?
S2 Mo1 Cu3 52.30(16) . . ?
C29 Mo1 Cu3 130.7(6) . . ?
C32 Mo1 Cu3 100.7(7) . . ?
C30 Mo1 Cu3 157.4(5) . . ?
C31 Mo1 Cu3 130.5(6) . . ?
C28 Mo1 Cu3 102.3(5) . . ?
Cu1 Mo1 Cu3 76.85(11) . . ?
S4 Mo1 Cu2 52.55(15) . . ?
S3 Mo1 Cu2 52.82(16) . . ?
S2 Mo1 Cu2 112.23(16) . . ?
C29 Mo1 Cu2 104.9(5) . . ?
C32 Mo1 Cu2 158.2(6) . . ?
C30 Mo1 Cu2 116.3(5) . . ?
C31 Mo1 Cu2 148.6(6) . . ?
C28 Mo1 Cu2 124.2(6) . . ?
Cu1 Mo1 Cu2 72.88(11) . . ?
Cu3 Mo1 Cu2 80.81(10) . . ?
S8 Mo2 S7 105.2(2) . . ?
S8 Mo2 S6 105.1(2) . . ?
S7 Mo2 S6 105.7(2) . . ?
S8 Mo2 C53 114.3(6) . . ?
S7 Mo2 C53 134.3(6) . . ?
S6 Mo2 C53 85.7(5) . . ?
S8 Mo2 C55 90.4(6) . . ?
S7 Mo2 C55 102.6(7) . . ?
S6 Mo2 C55 142.5(6) . . ?
C53 Mo2 C55 56.8(7) . . ?
S8 Mo2 C56 123.3(6) . . ?
S7 Mo2 C56 84.4(6) . . ?
S6 Mo2 C56 126.2(6) . . ?
C53 Mo2 C56 55.4(8) . . ?
C55 Mo2 C56 34.1(8) . . ?
S8 Mo2 C57 143.7(5) . . ?
S7 Mo2 C57 100.0(7) . . ?
S6 Mo2 C57 92.5(6) . . ?
C53 Mo2 C57 34.5(8) . . ?
C55 Mo2 C57 58.5(7) . . ?
C56 Mo2 C57 34.3(8) . . ?
S8 Mo2 C54 87.2(5) . . ?
S7 Mo2 C54 136.1(6) . . ?
S6 Mo2 C54 111.5(6) . . ?
C53 Mo2 C54 33.0(7) . . ?
C55 Mo2 C54 34.2(8) . . ?
C56 Mo2 C54 55.0(8) . . ?
C57 Mo2 C54 56.7(7) . . ?
S8 Mo2 Cu4 113.85(16) . . ?
S7 Mo2 Cu4 53.26(15) . . ?
S6 Mo2 Cu4 52.47(15) . . ?
C53 Mo2 Cu4 122.4(5) . . ?
C55 Mo2 Cu4 148.4(7) . . ?
C56 Mo2 Cu4 115.8(6) . . ?
C57 Mo2 Cu4 102.1(5) . . ?
C54 Mo2 Cu4 155.3(5) . . ?
S8 Mo2 Cu6 52.69(15) . . ?
S7 Mo2 Cu6 116.80(16) . . ?
S6 Mo2 Cu6 52.44(14) . . ?
C53 Mo2 Cu6 105.3(6) . . ?
C55 Mo2 Cu6 130.7(7) . . ?
C56 Mo2 Cu6 158.8(6) . . ?
C57 Mo2 Cu6 133.6(7) . . ?
C54 Mo2 Cu6 104.3(6) . . ?
Cu4 Mo2 Cu6 80.86(9) . . ?
S8 Mo2 Cu5 52.57(16) . . ?
S7 Mo2 Cu5 52.63(15) . . ?
S6 Mo2 Cu5 114.97(16) . . ?
C53 Mo2 Cu5 156.9(5) . . ?
C55 Mo2 Cu5 101.7(5) . . ?
C56 Mo2 Cu5 112.7(6) . . ?
C57 Mo2 Cu5 144.5(7) . . ?
C54 Mo2 Cu5 124.3(6) . . ?
Cu4 Mo2 Cu5 80.10(10) . . ?
Cu6 Mo2 Cu5 81.92(10) . . ?
N1 Cu1 S2 122.6(6) . . ?
N1 Cu1 S3 126.5(6) . . ?
S2 Cu1 S3 110.6(2) . . ?
N1 Cu1 Mo1 166.1(6) . . ?
S2 Cu1 Mo1 55.94(16) . . ?
S3 Cu1 Mo1 55.68(16) . . ?
N2 Cu2 N3 103.8(6) . 1_455 ?
N2 Cu2 S4 117.2(5) . . ?
N3 Cu2 S4 102.1(5) 1_455 . ?
N2 Cu2 S3 116.1(5) . . ?
N3 Cu2 S3 107.8(5) 1_455 . ?
S4 Cu2 S3 108.4(2) . . ?
N2 Cu2 Mo1 136.5(4) . . ?
N3 Cu2 Mo1 119.6(5) 1_455 . ?
S4 Cu2 Mo1 54.23(15) . . ?
S3 Cu2 Mo1 54.29(15) . . ?
N4 Cu3 N6 99.3(8) . . ?
N4 Cu3 S2 120.1(6) . . ?
N6 Cu3 S2 107.6(5) . . ?
N4 Cu3 S4 113.8(6) . . ?
N6 Cu3 S4 105.3(5) . . ?
S2 Cu3 S4 109.1(2) . . ?
N4 Cu3 Mo1 143.4(6) . . ?
N6 Cu3 Mo1 117.0(5) . . ?
S2 Cu3 Mo1 54.76(16) . . ?
S4 Cu3 Mo1 54.35(15) . . ?
N5 Cu4 S6 125.1(6) 1_455 . ?
N5 Cu4 S7 112.9(6) 1_455 . ?
S6 Cu4 S7 108.7(2) . . ?
N5 Cu4 S5 96.1(6) 1_455 . ?
S6 Cu4 S5 100.8(2) . . ?
S7 Cu4 S5 111.1(2) . . ?
N5 Cu4 Mo2 143.9(6) 1_455 . ?
S6 Cu4 Mo2 54.57(15) . . ?
S7 Cu4 Mo2 54.12(16) . . ?
S5 Cu4 Mo2 119.89(18) . . ?
N7 Cu5 N8 102.6(9) . 1_655 ?
N7 Cu5 S8 113.9(8) . . ?
N8 Cu5 S8 106.1(5) 1_655 . ?
N7 Cu5 S7 113.8(8) . . ?
N8 Cu5 S7 112.8(5) 1_655 . ?
S8 Cu5 S7 107.6(2) . . ?
N7 Cu5 Mo2 132.1(7) . . ?
N8 Cu5 Mo2 125.2(5) 1_655 . ?
S8 Cu5 Mo2 53.76(14) . . ?
S7 Cu5 Mo2 53.82(16) . . ?
N9 Cu6 S6 117.3(5) 2_666 . ?
N9 Cu6 S8 122.1(6) 2_666 . ?
S6 Cu6 S8 108.2(2) . . ?
N9 Cu6 S9 97.4(6) 2_666 . ?
S6 Cu6 S9 110.1(2) . . ?
S8 Cu6 S9 98.7(2) . . ?
N9 Cu6 Mo2 148.5(6) 2_666 . ?
S6 Cu6 Mo2 54.27(15) . . ?
S8 Cu6 Mo2 53.90(14) . . ?
S9 Cu6 Mo2 114.05(16) . . ?
Cu1 S2 Cu3 96.1(2) . . ?
Cu1 S2 Mo1 71.04(18) . . ?
Cu3 S2 Mo1 72.94(18) . . ?
Cu1 S3 Cu2 89.9(2) . . ?
Cu1 S3 Mo1 70.96(19) . . ?
Cu2 S3 Mo1 72.89(19) . . ?
Cu2 S4 Cu3 102.6(2) . . ?
Cu2 S4 Mo1 73.22(18) . . ?
Cu3 S4 Mo1 72.92(18) . . ?
C38 S5 Cu4 98.6(8) . . ?
Cu4 S6 Cu6 103.0(2) . . ?
Cu4 S6 Mo2 72.95(18) . . ?
Cu6 S6 Mo2 73.29(17) . . ?
Cu5 S7 Cu4 101.0(2) . . ?
Cu5 S7 Mo2 73.55(18) . . ?
Cu4 S7 Mo2 72.62(18) . . ?
Cu5 S8 Cu6 104.6(2) . . ?
Cu5 S8 Mo2 73.67(18) . . ?
Cu6 S8 Mo2 73.41(18) . . ?
C52 S9 Cu6 95.4(8) . . ?
C1 N1 Cu1 166(2) . . ?
C6 N2 C2 115.1(17) . . ?
C6 N2 Cu2 125.0(15) . . ?
C2 N2 Cu2 119.6(13) . . ?
C12 N3 C13 113(2) . . ?
C12 N3 Cu2 125.2(17) . 1_655 ?
C13 N3 Cu2 121.4(15) . 1_655 ?
C15 N4 C19 116(2) . . ?
C15 N4 Cu3 126.4(17) . . ?
C19 N4 Cu3 117.2(18) . . ?
C25 N5 C26 106(3) . . ?
C25 N5 C26A 101(3) . . ?
C26 N5 C26A 70(3) . . ?
C25 N5 Cu4 122.2(17) . 1_655 ?
C26 N5 Cu4 124(2) . 1_655 ?
C26A N5 Cu4 121(2) . 1_655 ?
C38 N6 Cu3 166.4(16) . . ?
C39 N7 C43 113(3) . . ?
C39 N7 Cu5 122(2) . . ?
C43 N7 Cu5 123(2) . . ?
C49 N8 C50 115(2) . . ?
C49 N8 Cu5 124.0(16) . 1_455 ?
C50 N8 Cu5 120.9(15) . 1_455 ?
C52 N9 Cu6 163.8(17) . 2_666 ?
N1 C1 S1 180(3) . . ?
N2 C2 C3 123(2) . . ?
N2 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C2 121(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 115(2) . . ?
C3 C4 C7 121(2) . . ?
C5 C4 C7 123(2) . . ?
C4 C5 C6 119(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N2 C6 C5 126(2) . . ?
N2 C6 H6 116.9 . . ?
C5 C6 H6 116.9 . . ?
C8 C7 C4 113.9(18) . . ?
C8 C7 H7A 108.8 . . ?
C4 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C4 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 108(2) . . ?
C9 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C8 C9 C10 115(2) . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C14 C10 C11 116.6(16) . . ?
C14 C10 C9 121(3) . . ?
C11 C10 C9 122(2) . . ?
C10 C11 C12 118.2(18) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N3 C12 C11 126(2) . . ?
N3 C12 H12 117.1 . . ?
C11 C12 H12 117.1 . . ?
N3 C13 C14 126(2) . . ?
N3 C13 H13 117.0 . . ?
C14 C13 H13 117.0 . . ?
C10 C14 C13 119.5(18) . . ?
C10 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N4 C15 C16 123(2) . . ?
N4 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C17 C16 C15 120(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 118(3) . . ?
C16 C17 C20 129(4) . . ?
C18 C17 C20 113(4) . . ?
C16 C17 C20A 117(4) . . ?
C18 C17 C20A 125(4) . . ?
C17 C18 C19 119(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N4 C19 C18 124(2) . . ?
N4 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C21 C20 C17 117(4) . . ?
C21 C20 H20A 108.0 . . ?
C17 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
C17 C20 H20B 108.0 . . ?
H20A C20 H20B 107.3 . . ?
C21A C20A C17 106(4) . . ?
C21A C20A H20C 110.6 . . ?
C17 C20A H20C 110.6 . . ?
C21A C20A H20D 110.6 . . ?
C17 C20A H20D 110.6 . . ?
C22 C21 C20 109(4) . . ?
C22 C21 H21A 110.0 . . ?
C20 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C22A C21A C20A 103(5) . . ?
C22A C21A H21C 111.1 . . ?
C20A C21A H21C 111.1 . . ?
C22A C21A H21D 111.1 . . ?
C20A C21A H21D 111.1 . . ?
H21C C21A H21D 109.1 . . ?
C21 C22 C23 114(4) . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C21A C22A C23A 111(4) . . ?
C21A C22A H22C 109.5 . . ?
C23A C22A H22C 109.5 . . ?
C21A C22A H22D 109.5 . . ?
C23A C22A H22D 109.5 . . ?
H22C C22A H22D 108.1 . . ?
C27 C23 C22 122(4) . . ?
C27 C23 C24 110(2) . . ?
C22 C23 C24 124(4) . . ?
C24 C23A C27A 120(4) . . ?
C24 C23A C22A 121(4) . . ?
C27A C23A C22A 119(4) . . ?
C23A C24 C25 116(3) . . ?
C25 C24 C23 106.3(18) . . ?
C23A C24 H24A 107.9 . . ?
C25 C24 H24A 126.8 . . ?
C23 C24 H24A 126.8 . . ?
C23A C24 H24B 119.6 . . ?
C25 C24 H24B 124.2 . . ?
C23 C24 H24B 117.9 . . ?
N5 C25 C24 133(2) . . ?
C24 C25 C26A 97(2) . . ?
N5 C25 H25 113.5 . . ?
C24 C25 H25 113.5 . . ?
C26A C25 H25 142.5 . . ?
N5 C26 C27 126(4) . . ?
N5 C26 H26 116.9 . . ?
C27 C26 H26 116.9 . . ?
N5 C26A C27A 129(4) . . ?
C27A C26A C25 94(3) . . ?
N5 C26A H26A 115.6 . . ?
C27A C26A H26A 115.6 . . ?
C25 C26A H26A 146.1 . . ?
C23 C27 C26 121(3) . . ?
C23 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C26A C27A C23A 112(4) . . ?
C23A C27A H27A 123.9 . . ?
C32 C28 C29 110(2) . . ?
C32 C28 C33 124(2) . . ?
C29 C28 C33 126(2) . . ?
C32 C28 Mo1 71.9(13) . . ?
C29 C28 Mo1 71.9(12) . . ?
C33 C28 Mo1 125.3(14) . . ?
C30 C29 C28 107.8(19) . . ?
C30 C29 C34 130(2) . . ?
C28 C29 C34 122(2) . . ?
C30 C29 Mo1 73.1(12) . . ?
C28 C29 Mo1 74.0(13) . . ?
C34 C29 Mo1 124.2(13) . . ?
C29 C30 C31 111.2(19) . . ?
C29 C30 C35 125(2) . . ?
C31 C30 C35 123(2) . . ?
C29 C30 Mo1 72.8(13) . . ?
C31 C30 Mo1 72.8(13) . . ?
C35 C30 Mo1 124.5(14) . . ?
C30 C31 C36 130(2) . . ?
C30 C31 C32 103.4(19) . . ?
C36 C31 C32 126(2) . . ?
C30 C31 Mo1 72.4(13) . . ?
C36 C31 Mo1 122.4(16) . . ?
C32 C31 Mo1 71.3(12) . . ?
C28 C32 C31 108(2) . . ?
C28 C32 C37 128(3) . . ?
C31 C32 C37 123(2) . . ?
C28 C32 Mo1 74.0(13) . . ?
C31 C32 Mo1 72.0(13) . . ?
C37 C32 Mo1 126.2(14) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 S5 179(2) . . ?
N7 C39 C40 130(3) . . ?
N7 C39 H39 115.1 . . ?
C40 C39 H39 115.1 . . ?
C41 C40 C39 118(3) . . ?
C41 C40 H40 121.0 . . ?
C39 C40 H40 121.0 . . ?
C40 C41 C42 117(2) . . ?
C40 C41 C44 122(3) . . ?
C42 C41 C44 121(3) . . ?
C41 C42 C43 120(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
N7 C43 C42 122(3) . . ?
N7 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C41 113(2) . . ?
C45 C44 H44A 108.9 . . ?
C41 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C41 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 113(2) . . ?
C46 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 C47 114(2) . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C51 C47 C48 117.0(16) . . ?
C51 C47 C46 125(3) . . ?
C48 C47 C46 118(2) . . ?
C47 C48 C49 118.4(18) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
N8 C49 C48 125(2) . . ?
N8 C49 H49 117.6 . . ?
C48 C49 H49 117.6 . . ?
N8 C50 C51 126(2) . . ?
N8 C50 H50 117.1 . . ?
C51 C50 H50 117.1 . . ?
C47 C51 C50 118.9(18) . . ?
C47 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
N9 C52 S9 178(2) . . ?
C54 C53 C57 110.2(19) . . ?
C54 C53 C58 124(2) . . ?
C57 C53 C58 125(2) . . ?
C54 C53 Mo2 74.2(12) . . ?
C57 C53 Mo2 73.3(11) . . ?
C58 C53 Mo2 125.3(15) . . ?
C53 C54 C55 110(2) . . ?
C53 C54 C59 126(2) . . ?
C55 C54 C59 124(2) . . ?
C53 C54 Mo2 72.8(12) . . ?
C55 C54 Mo2 72.3(13) . . ?
C59 C54 Mo2 124.3(14) . . ?
C54 C55 C56 104(2) . . ?
C54 C55 C60 123(3) . . ?
C56 C55 C60 133(3) . . ?
C54 C55 Mo2 73.5(13) . . ?
C56 C55 Mo2 73.1(13) . . ?
C60 C55 Mo2 125.4(15) . . ?
C55 C56 C57 112(2) . . ?
C55 C56 C61 119(2) . . ?
C57 C56 C61 128(2) . . ?
C55 C56 Mo2 72.8(12) . . ?
C57 C56 Mo2 73.2(12) . . ?
C61 C56 Mo2 124.7(16) . . ?
C53 C57 C56 103.2(17) . . ?
C53 C57 C62 131(2) . . ?
C56 C57 C62 125(2) . . ?
C53 C57 Mo2 72.2(11) . . ?
C56 C57 Mo2 72.6(11) . . ?
C62 C57 Mo2 125.9(14) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
S10 C63 N10 168.5 . . ?
S11 C64 N11 161.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 S4 2.280(6) . ?
Mo1 S3 2.286(6) . ?
Mo1 S2 2.292(6) . ?
Mo1 C29 2.365(19) . ?
Mo1 C32 2.36(2) . ?
Mo1 C30 2.37(2) . ?
Mo1 C31 2.37(2) . ?
Mo1 C28 2.39(2) . ?
Mo1 Cu1 2.616(4) . ?
Mo1 Cu3 2.682(3) . ?
Mo1 Cu2 2.691(3) . ?
Mo2 S8 2.273(5) . ?
Mo2 S7 2.276(6) . ?
Mo2 S6 2.285(5) . ?
Mo2 C53 2.345(18) . ?
Mo2 C55 2.35(2) . ?
Mo2 C56 2.350(19) . ?
Mo2 C57 2.36(2) . ?
Mo2 C54 2.36(2) . ?
Mo2 Cu4 2.681(3) . ?
Mo2 Cu6 2.696(3) . ?
Mo2 Cu5 2.704(3) . ?
Cu1 N1 1.90(2) . ?
Cu1 S2 2.210(6) . ?
Cu1 S3 2.221(6) . ?
Cu2 N2 1.988(15) . ?
Cu2 N3 2.084(15) 1_455 ?
Cu2 S4 2.231(6) . ?
Cu2 S3 2.243(6) . ?
Cu3 N4 1.986(18) . ?
Cu3 N6 2.04(2) . ?
Cu3 S2 2.220(6) . ?
Cu3 S4 2.233(6) . ?
Cu4 N5 2.011(16) 1_455 ?
Cu4 S6 2.224(6) . ?
Cu4 S7 2.251(6) . ?
Cu4 S5 2.491(6) . ?
Cu5 N7 2.04(2) . ?
Cu5 N8 2.104(16) 1_655 ?
Cu5 S8 2.238(6) . ?
Cu5 S7 2.241(6) . ?
Cu6 N9 1.949(18) 2_666 ?
Cu6 S6 2.231(5) . ?
Cu6 S8 2.237(6) . ?
Cu6 S9 2.589(7) . ?
S1 C1 1.57(3) . ?
S5 C38 1.59(3) . ?
S9 C52 1.63(2) . ?
N1 C1 1.15(3) . ?
N2 C6 1.26(2) . ?
N2 C2 1.36(2) . ?
N3 Cu2 2.084(14) 1_655 ?
N4 C15 1.30(3) . ?
N4 C19 1.31(3) . ?
N5 C26 1.288(15) . ?
N5 C26A 1.32(5) . ?
N5 Cu4 2.011(16) 1_655 ?
N6 C38 1.19(3) . ?
N7 C39 1.25(3) . ?
N7 C43 1.35(4) . ?
N8 Cu5 2.104(16) 1_455 ?
N9 C52 1.15(2) . ?
N9 Cu6 1.949(18) 2_666 ?
C2 C3 1.39(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.34(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(3) . ?
C4 C7 1.507(17) . ?
C5 C6 1.40(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.500(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.507(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C14 1.32(4) . ?
C10 C11 1.37(4) . ?
C11 C12 1.41(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.41(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.45(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.30(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.37(4) . ?
C17 C20 1.508(18) . ?
C17 C20A 1.63(7) . ?
C18 C19 1.42(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.501(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20A C21A 1.62(8) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21 C22 1.501(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21A C22A 1.50(7) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22 C23 1.508(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22A C23A 1.62(6) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23 C27 1.23(6) . ?
C23A C24 1.18(5) . ?
C23A C27A 1.44(6) . ?
C24 C25 1.34(3) . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9501 . ?
C25 H25 0.9500 . ?
C26 C27 1.41(5) . ?
C26 H26 0.9500 . ?
C26A C27A 1.36(6) . ?
C26A H26A 0.9500 . ?
C27 H27 0.9500 . ?
C27A H27A 0.9500 . ?
C28 C32 1.39(3) . ?
C28 C29 1.39(3) . ?
C28 C33 1.54(3) . ?
C29 C30 1.39(3) . ?
C29 C34 1.56(3) . ?
C30 C31 1.42(3) . ?
C30 C35 1.52(3) . ?
C31 C36 1.46(3) . ?
C31 C32 1.49(3) . ?
C32 C37 1.52(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 C40 1.41(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.31(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.36(4) . ?
C41 C44 1.508(17) . ?
C42 C43 1.45(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.502(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.506(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C51 1.34(3) . ?
C47 C48 1.37(4) . ?
C48 C49 1.43(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.42(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C53 C54 1.34(3) . ?
C53 C57 1.40(3) . ?
C53 C58 1.53(4) . ?
C54 C55 1.38(3) . ?
C54 C59 1.56(3) . ?
C55 C56 1.38(3) . ?
C55 C60 1.52(3) . ?
C56 C57 1.39(3) . ?
C56 C61 1.49(4) . ?
C57 C62 1.41(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N10 C63 1.6173 . ?
S10 C63 1.2705 . ?
S11 C64 1.2330 . ?
N11 C64 1.6420 . ?
