#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:13:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179099 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/61/4306189.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_4306189
loop_
_publ_author_name
'Zhen-Hong Wei'
'Hong-Xi Li'
'Wen-Hua Zhang'
'Zhi-Gang Ren'
'Yong Zhang'
'Jian-Ping Lang'
'Brendan F. Abrahams'
_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
;
Construction of Symmetric and Asymmetric Mo/S/Cu Clusters from a Cluster
Precursor [Et4N]2[(edt)2Mo2S2(μ-S)2] (edt = Ethanedithiolate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10461
_journal_page_last               10468
_journal_paper_doi               10.1021/ic801100g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C34 H35 Cu2 Mo2 N P2 S8, C5 H5 N'
_chemical_formula_sum            'C39 H40 Cu2 Mo2 N2 P2 S8'
_chemical_formula_weight         1174.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 106.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.594(3)
_cell_length_b                   20.877(4)
_cell_length_c                   17.576(4)
_cell_measurement_reflns_used    14915
_cell_measurement_temperature    193.1500
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0357
_cell_volume                     4440.8(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'sheltl-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193.1500
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35802
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  0.8268
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            dark-Red
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         15639
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0377P)²+11.0582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                14944
_reflns_number_total             15639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801100g_si_001_1.cif
_cod_data_source_block           '[Mo2(m-S)2(m3-S)2(edt)2Cu2(dppm)(Py)].Py'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4440.8(18
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4306189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.89479(4) 0.56663(2) 0.40788(3) 0.01908(10) Uani 1 1 d . A .
Mo2 Mo 1.12500(4) 0.55949(2) 0.42250(3) 0.01941(10) Uani 1 1 d . . .
Mo3 Mo -0.32246(4) 0.79232(3) -0.21792(3) 0.02624(12) Uani 1 1 d . A .
Mo4 Mo -0.36752(4) 0.91567(3) -0.16347(3) 0.02265(11) Uani 1 1 d . . .
Cu1 Cu 1.00407(6) 0.45045(3) 0.44102(4) 0.02217(15) Uani 1 1 d . . .
Cu2 Cu 1.27793(6) 0.46460(4) 0.49254(4) 0.02499(16) Uani 1 1 d . . .
Cu3 Cu -0.17900(6) 0.84590(4) -0.08600(4) 0.02605(16) Uani 1 1 d . . .
Cu4 Cu -0.23127(7) 0.99982(4) -0.05181(5) 0.02810(17) Uani 1 1 d . . .
S1 S 1.03596(12) 0.53846(7) 0.52162(9) 0.0217(3) Uani 1 1 d . . .
S2 S 0.99294(12) 0.61951(8) 0.33369(9) 0.0263(3) Uani 1 1 d . . .
S3 S 0.83439(12) 0.47699(7) 0.35045(9) 0.0234(3) Uani 1 1 d . . .
S4 S 1.14149(12) 0.46464(7) 0.37203(9) 0.0223(3) Uani 1 1 d . . .
S5 S 1.27598(12) 0.56649(8) 0.54124(9) 0.0277(3) Uani 1 1 d . . .
S6 S 1.23709(13) 0.62993(8) 0.37257(11) 0.0330(4) Uani 1 1 d . . .
S7 S 0.80934(14) 0.58533(10) 0.51031(11) 0.0400(5) Uani 1 1 d . . .
S8 S 0.76232(15) 0.64433(10) 0.34040(15) 0.0498(6) Uani 1 1 d . . .
S9 S -0.21844(13) 0.88660(8) -0.21122(9) 0.0274(3) Uani 1 1 d . . .
S10 S -0.49129(14) 0.83386(9) -0.21458(12) 0.0392(4) Uani 1 1 d . . .
S11 S -0.53737(13) 0.97153(9) -0.19549(12) 0.0374(4) Uani 1 1 d . . .
S12 S -0.29535(13) 1.01976(8) -0.18513(10) 0.0300(3) Uani 1 1 d . . .
S13 S -0.24995(14) 0.74186(9) -0.10862(10) 0.0310(3) Uani 1 1 d . . .
S14 S -0.30775(13) 0.90172(8) -0.03410(9) 0.0264(3) Uani 1 1 d . . .
S15 S -0.21249(18) 0.77065(11) -0.30632(11) 0.0472(5) Uani 1 1 d . . .
S16 S -0.44045(17) 0.71417(11) -0.29773(14) 0.0512(6) Uani 1 1 d . . .
C1 C 1.3863(5) 0.6116(4) 0.5165(5) 0.0371(17) Uani 1 1 d . . .
H1A H 1.3841 0.6556 0.5337 0.045 Uiso 1 1 calc R . .
H1B H 1.4570 0.5936 0.5452 0.045 Uiso 1 1 calc R . .
C2 C 1.3774(5) 0.6109(4) 0.4303(5) 0.0371(17) Uani 1 1 d . . .
H2A H 1.3976 0.5688 0.4153 0.045 Uiso 1 1 calc R . .
H2B H 1.4283 0.6419 0.4189 0.045 Uiso 1 1 calc R . .
C5 C 0.9245(5) 0.2925(3) 0.4303(3) 0.0239(12) Uani 1 1 d . . .
C6 C 0.8146(6) 0.3067(4) 0.3989(4) 0.0371(16) Uani 1 1 d . . .
H6 H 0.7887 0.3474 0.4057 0.044 Uiso 1 1 calc R . .
C7 C 0.7426(7) 0.2611(4) 0.3573(5) 0.048(2) Uani 1 1 d . . .
H7 H 0.6678 0.2708 0.3386 0.058 Uiso 1 1 calc R . .
C8 C 0.7788(7) 0.2022(4) 0.3431(5) 0.047(2) Uani 1 1 d . . .
H8 H 0.7298 0.1724 0.3132 0.056 Uiso 1 1 calc R . .
C9 C 0.8870(7) 0.1873(4) 0.3729(4) 0.0457(19) Uani 1 1 d . . .
H9 H 0.9119 0.1468 0.3643 0.055 Uiso 1 1 calc R . .
C10 C 0.9611(6) 0.2320(3) 0.4163(4) 0.0316(15) Uani 1 1 d . . .
H10 H 1.0354 0.2214 0.4360 0.038 Uiso 1 1 calc R . .
C11 C 0.9673(4) 0.3477(3) 0.5819(3) 0.0224(12) Uani 1 1 d . . .
C12 C 0.9440(5) 0.4027(3) 0.6177(4) 0.0305(14) Uani 1 1 d . . .
H12 H 0.9530 0.4425 0.5965 0.037 Uiso 1 1 calc R . .
C13 C 0.9074(6) 0.3992(4) 0.6852(4) 0.0390(17) Uani 1 1 d . . .
H13 H 0.8919 0.4366 0.7088 0.047 Uiso 1 1 calc R . .
C14 C 0.8939(6) 0.3408(4) 0.7171(4) 0.0406(17) Uani 1 1 d . . .
H14 H 0.8704 0.3385 0.7627 0.049 Uiso 1 1 calc R . .
C15 C 0.9157(6) 0.2851(4) 0.6810(4) 0.0430(18) Uani 1 1 d . . .
H15 H 0.9053 0.2453 0.7015 0.052 Uiso 1 1 calc R . .
C16 C 0.9527(6) 0.2893(4) 0.6145(4) 0.0369(16) Uani 1 1 d . . .
H16 H 0.9684 0.2519 0.5910 0.044 Uiso 1 1 calc R . .
C17 C 1.3878(5) 0.3285(3) 0.5801(4) 0.0280(14) Uani 1 1 d . . .
C18 C 1.4187(5) 0.3103(3) 0.5133(4) 0.0315(15) Uani 1 1 d . . .
H18 H 1.3694 0.3158 0.4636 0.038 Uiso 1 1 calc R . .
C19 C 1.5209(5) 0.2840(3) 0.5194(5) 0.0360(16) Uani 1 1 d . . .
H19 H 1.5409 0.2729 0.4740 0.043 Uiso 1 1 calc R . .
C20 C 1.5937(6) 0.2743(3) 0.5930(5) 0.0420(19) Uani 1 1 d . . .
H20 H 1.6639 0.2580 0.5975 0.050 Uiso 1 1 calc R . .
C21 C 1.5620(6) 0.2886(4) 0.6593(5) 0.0446(19) Uani 1 1 d . . .
H21 H 1.6092 0.2796 0.7091 0.054 Uiso 1 1 calc R . .
C22 C 1.4600(6) 0.3165(4) 0.6529(4) 0.0371(16) Uani 1 1 d . . .
H22 H 1.4402 0.3271 0.6986 0.045 Uiso 1 1 calc R . .
C23 C 1.2422(5) 0.3853(3) 0.6630(4) 0.0276(14) Uani 1 1 d . . .
C24 C 1.2267(6) 0.3339(4) 0.7089(4) 0.0423(18) Uani 1 1 d . . .
H24 H 1.2245 0.2923 0.6895 0.051 Uiso 1 1 calc R . .
C25 C 1.2145(7) 0.3449(5) 0.7842(4) 0.054(2) Uani 1 1 d . . .
H25 H 1.2020 0.3106 0.8143 0.065 Uiso 1 1 calc R . .
C26 C 1.2205(7) 0.4050(6) 0.8141(5) 0.059(3) Uani 1 1 d . . .
H26 H 1.2145 0.4118 0.8650 0.070 Uiso 1 1 calc R . .
C27 C 1.2358(7) 0.4567(5) 0.7683(5) 0.057(2) Uani 1 1 d . . .
H27 H 1.2391 0.4980 0.7886 0.068 Uiso 1 1 calc R . .
C28 C 1.2461(6) 0.4471(4) 0.6924(4) 0.0414(18) Uani 1 1 d . . .
H28 H 1.2554 0.4818 0.6617 0.050 Uiso 1 1 calc R . .
N1 N 1.4372(3) 0.4557(2) 0.4819(2) 0.0300(12) Uani 1 1 d G . .
C29 C 1.4646(4) 0.4427(3) 0.4120(2) 0.0582(14) Uani 1 1 d G . .
H29 H 1.4093 0.4397 0.3645 0.070 Uiso 1 1 calc R . .
C30 C 1.5745(4) 0.4341(3) 0.4133(3) 0.0681(12) Uani 1 1 d G . .
H30 H 1.5928 0.4254 0.3666 0.082 Uiso 1 1 calc R . .
C31 C 1.6570(3) 0.4385(3) 0.4844(3) 0.0681(12) Uani 1 1 d G . .
H31 H 1.7306 0.4328 0.4852 0.082 Uiso 1 1 calc R . .
C32 C 1.6297(3) 0.4515(3) 0.5542(3) 0.0681(12) Uani 1 1 d G . .
H32 H 1.6849 0.4544 0.6018 0.082 Uiso 1 1 calc R . .
C33 C 1.5198(3) 0.4601(3) 0.5529(2) 0.0335(15) Uani 1 1 d G . .
H33 H 1.5015 0.4687 0.5997 0.040 Uiso 1 1 calc R . .
C34 C 1.1522(5) 0.3183(3) 0.5156(4) 0.0252(13) Uani 1 1 d . . .
H34A H 1.1665 0.3034 0.4671 0.030 Uiso 1 1 calc R . .
H34B H 1.1557 0.2815 0.5500 0.030 Uiso 1 1 calc R . .
C35 C -0.4092(6) 1.0775(4) -0.2029(5) 0.046(2) Uani 1 1 d . . .
H35A H -0.3809 1.1179 -0.1780 0.055 Uiso 1 1 calc R . .
H35B H -0.4367 1.0851 -0.2594 0.055 Uiso 1 1 calc R . .
C36 C -0.5027(6) 1.0565(4) -0.1725(5) 0.0442(18) Uani 1 1 d . . .
H36A H -0.5670 1.0828 -0.1960 0.053 Uiso 1 1 calc R . .
H36B H -0.4832 1.0627 -0.1156 0.053 Uiso 1 1 calc R . .
C39 C 0.0427(5) 0.7853(3) 0.0558(3) 0.0256(13) Uani 1 1 d . . .
C40 C -0.0358(6) 0.7489(4) 0.0786(4) 0.0359(16) Uani 1 1 d . . .
H40 H -0.1102 0.7600 0.0609 0.043 Uiso 1 1 calc R . .
C41 C -0.0035(7) 0.6961(4) 0.1277(4) 0.0454(19) Uani 1 1 d . . .
H41 H -0.0562 0.6702 0.1406 0.054 Uiso 1 1 calc R . .
C42 C 0.1067(8) 0.6826(4) 0.1570(4) 0.045(2) Uani 1 1 d . . .
H42 H 0.1290 0.6483 0.1914 0.054 Uiso 1 1 calc R . .
C43 C 0.1835(7) 0.7187(4) 0.1363(5) 0.051(2) Uani 1 1 d . . .
H43 H 0.2581 0.7088 0.1562 0.061 Uiso 1 1 calc R . .
C44 C 0.1518(6) 0.7707(4) 0.0855(5) 0.0412(18) Uani 1 1 d . . .
H44 H 0.2051 0.7955 0.0718 0.049 Uiso 1 1 calc R . .
C45 C 0.0094(8) 1.1169(4) 0.0837(5) 0.0553(11) Uani 1 1 d . . .
H45 H 0.0181 1.1312 0.0357 0.066 Uiso 1 1 calc R . .
C46 C 0.0190(8) 1.1591(4) 0.1441(5) 0.0553(11) Uani 1 1 d . . .
H46 H 0.0345 1.2019 0.1370 0.066 Uiso 1 1 calc R . .
C47 C 0.0060(8) 1.1391(4) 0.2159(5) 0.0553(11) Uani 1 1 d . . .
H47 H 0.0116 1.1684 0.2567 0.066 Uiso 1 1 calc R . .
C48 C -0.0150(8) 1.0762(4) 0.2268(5) 0.0553(11) Uani 1 1 d . . .
H48 H -0.0228 1.0625 0.2753 0.066 Uiso 1 1 calc R . .
C49 C -0.0247(8) 1.0326(4) 0.1655(5) 0.0553(11) Uani 1 1 d . . .
H49 H -0.0389 0.9897 0.1731 0.066 Uiso 1 1 calc R . .
C50 C -0.0131(5) 1.0530(3) 0.0926(4) 0.0302(14) Uani 1 1 d . . .
C51 C 0.0483(5) 1.0207(3) -0.0488(4) 0.0259(13) Uani 1 1 d . . .
C52 C 0.0157(5) 1.0101(3) -0.1289(4) 0.0304(14) Uani 1 1 d . . .
H52 H -0.0558 0.9959 -0.1528 0.036 Uiso 1 1 calc R . .
C53 C 0.0879(6) 1.0202(4) -0.1747(4) 0.0357(16) Uani 1 1 d . . .
H53 H 0.0645 1.0118 -0.2288 0.043 Uiso 1 1 calc R . .
C54 C 0.1926(6) 1.0423(4) -0.1418(5) 0.0425(18) Uani 1 1 d . . .
H54 H 0.2405 1.0489 -0.1729 0.051 Uiso 1 1 calc R . .
C55 C 0.2260(6) 1.0545(4) -0.0615(5) 0.047(2) Uani 1 1 d . . .
H55 H 0.2966 1.0705 -0.0388 0.056 Uiso 1 1 calc R . .
C56 C 0.1562(6) 1.0435(4) -0.0142(4) 0.0362(16) Uani 1 1 d . . .
H56 H 0.1804 1.0510 0.0400 0.043 Uiso 1 1 calc R . .
C57 C 0.0931(5) 0.8568(3) -0.0706(3) 0.0240(12) Uani 1 1 d . . .
C58 C 0.1978(5) 0.8845(3) -0.0430(4) 0.0316(14) Uani 1 1 d . . .
H58 H 0.2208 0.9020 0.0076 0.038 Uiso 1 1 calc R . .
C59 C 0.2676(6) 0.8854(4) -0.0927(5) 0.0404(18) Uani 1 1 d . . .
H59 H 0.3366 0.9048 -0.0752 0.049 Uiso 1 1 calc R . .
C60 C 0.2364(6) 0.8584(4) -0.1665(4) 0.0448(19) Uani 1 1 d . . .
H60 H 0.2839 0.8589 -0.1986 0.054 Uiso 1 1 calc R . .
C61 C 0.1317(6) 0.8302(4) -0.1928(4) 0.0385(17) Uani 1 1 d . . .
H61 H 0.1100 0.8111 -0.2425 0.046 Uiso 1 1 calc R . .
C62 C 0.0613(5) 0.8303(3) -0.1462(4) 0.0294(14) Uani 1 1 d . . .
H62 H -0.0087 0.8125 -0.1651 0.035 Uiso 1 1 calc R . .
C68 C 0.0148(5) 0.9219(3) 0.0550(3) 0.0236(12) Uani 1 1 d . . .
H68A H 0.0935 0.9279 0.0782 0.028 Uiso 1 1 calc R . .
H68B H -0.0175 0.9120 0.0977 0.028 Uiso 1 1 calc R . .
C73 C 0.5577(5) 0.7259(3) 0.1715(3) 0.057(2) Uani 1 1 d G . .
H73 H 0.5614 0.7115 0.2223 0.068 Uiso 1 1 calc R . .
C72 C 0.6306(5) 0.7020(3) 0.1319(4) 0.060(2) Uani 1 1 d G . .
H72 H 0.6830 0.6716 0.1561 0.072 Uiso 1 1 calc R . .
C71 C 0.6250(5) 0.7235(3) 0.0560(4) 0.069(3) Uani 1 1 d G . .
H71 H 0.6738 0.7075 0.0295 0.082 Uiso 1 1 calc R . .
C70 C 0.5466(6) 0.7690(4) 0.0199(3) 0.073(3) Uani 1 1 d G . .
H70 H 0.5429 0.7834 -0.0309 0.087 Uiso 1 1 calc R . .
C69 C 0.4738(5) 0.7929(3) 0.0596(4) 0.092(4) Uani 1 1 d G . .
H69 H 0.4213 0.8233 0.0354 0.111 Uiso 1 1 calc R . .
N3 N 0.4793(5) 0.7714(3) 0.1354(4) 0.073(2) Uani 1 1 d G . .
C78 C 0.6368(7) 0.4125(3) 0.8178(5) 0.091(4) Uani 1 1 d G . .
H78 H 0.6456 0.3694 0.8314 0.110 Uiso 1 1 calc R . .
C77 C 0.5326(5) 0.4404(5) 0.8007(6) 0.153(8) Uani 1 1 d G . .
H77 H 0.4718 0.4160 0.8028 0.183 Uiso 1 1 calc R . .
C76 C 0.5194(5) 0.5049(5) 0.7804(6) 0.120(6) Uani 1 1 d G . .
H76 H 0.4497 0.5235 0.7689 0.145 Uiso 1 1 calc R . .
C75 C 0.6103(8) 0.5414(3) 0.7772(5) 0.106(5) Uani 1 1 d G . .
H75 H 0.6015 0.5845 0.7636 0.127 Uiso 1 1 calc R . .
C74 C 0.7145(6) 0.5135(4) 0.7944(5) 0.082(3) Uani 1 1 d G . .
H74 H 0.7753 0.5380 0.7923 0.098 Uiso 1 1 calc R . .
N4 N 0.7277(5) 0.4491(4) 0.8147(4) 0.097(3) Uani 1 1 d G . .
P1 P 1.01241(12) 0.35260(7) 0.49201(9) 0.0205(3) Uani 1 1 d . . .
P2 P 1.26038(12) 0.37575(8) 0.56447(9) 0.0230(3) Uani 1 1 d . . .
P3 P -0.04461(13) 0.99797(8) 0.00899(9) 0.0232(3) Uani 1 1 d . . .
P4 P -0.00577(12) 0.85289(8) -0.01241(9) 0.0211(3) Uani 1 1 d . . .
N2 N -0.2993(4) 1.0674(2) 0.0094(3) 0.0454(16) Uani 1 1 d G . .
C63 C -0.3771(4) 1.0533(2) 0.0497(3) 0.0582(14) Uani 1 1 d G . .
H63 H -0.4074 1.0125 0.0466 0.070 Uiso 1 1 calc R . .
C64 C -0.4096(5) 1.1003(3) 0.0947(3) 0.0681(12) Uani 1 1 d G . .
H64 H -0.4616 1.0909 0.1216 0.082 Uiso 1 1 calc R . .
C65 C -0.3643(5) 1.1614(3) 0.0993(3) 0.0681(12) Uani 1 1 d G . .
H65 H -0.3860 1.1928 0.1294 0.082 Uiso 1 1 calc R . .
C66 C -0.2865(5) 1.1755(2) 0.0590(4) 0.0681(12) Uani 1 1 d G . .
H66 H -0.2562 1.2163 0.0622 0.082 Uiso 1 1 calc R . .
C67 C -0.2540(4) 1.1285(3) 0.0141(3) 0.0582(14) Uani 1 1 d G . .
H67 H -0.2019 1.1380 -0.0129 0.070 Uiso 1 1 calc R . .
C3 C 0.6819(11) 0.6333(7) 0.4602(9) 0.033(2) Uani 0.591(8) 1 d PU A 1
H3A H 0.6226 0.6219 0.4829 0.040 Uiso 0.591(8) 1 calc PR A 1
H3B H 0.6975 0.6786 0.4701 0.040 Uiso 0.591(8) 1 calc PR A 1
C4 C 0.6460(9) 0.6221(6) 0.3744(7) 0.032(2) Uani 0.591(8) 1 d PU A 1
H4A H 0.5822 0.6482 0.3495 0.039 Uiso 0.591(8) 1 calc PR A 1
H4B H 0.6273 0.5773 0.3630 0.039 Uiso 0.591(8) 1 calc PR A 1
C3A C 0.6660(16) 0.6009(10) 0.4602(13) 0.033(2) Uani 0.409(8) 1 d PU A 2
H3A1 H 0.6324 0.5643 0.4286 0.040 Uiso 0.409(8) 1 calc PR A 2
H3A2 H 0.6248 0.6107 0.4979 0.040 Uiso 0.409(8) 1 calc PR A 2
C4A C 0.6689(14) 0.6560(9) 0.4100(11) 0.032(2) Uani 0.409(8) 1 d PU A 2
H4A1 H 0.6949 0.6929 0.4435 0.039 Uiso 0.409(8) 1 calc PR A 2
H4A2 H 0.5943 0.6651 0.3782 0.039 Uiso 0.409(8) 1 calc PR A 2
C37 C -0.2694(13) 0.7041(8) -0.3631(9) 0.054(3) Uani 0.591(8) 1 d PU A 1
H37A H -0.3172 0.7186 -0.4134 0.065 Uiso 0.591(8) 1 calc PR A 1
H37B H -0.2104 0.6790 -0.3739 0.065 Uiso 0.591(8) 1 calc PR A 1
C38 C -0.3318(14) 0.6643(8) -0.3245(10) 0.056(3) Uani 0.591(8) 1 d PU A 1
H38A H -0.2830 0.6456 -0.2770 0.067 Uiso 0.591(8) 1 calc PR A 1
H38B H -0.3664 0.6297 -0.3595 0.067 Uiso 0.591(8) 1 calc PR A 1
C37A C -0.2432(19) 0.6805(11) -0.3258(14) 0.054(3) Uani 0.409(8) 1 d PU A 2
H37C H -0.2060 0.6642 -0.3632 0.065 Uiso 0.409(8) 1 calc PR A 2
H37D H -0.2186 0.6563 -0.2769 0.065 Uiso 0.409(8) 1 calc PR A 2
C38A C -0.370(2) 0.6755(13) -0.3602(14) 0.056(3) Uani 0.409(8) 1 d PU A 2
H38C H -0.3917 0.6308 -0.3660 0.067 Uiso 0.409(8) 1 calc PR A 2
H38D H -0.3921 0.6951 -0.4122 0.067 Uiso 0.409(8) 1 calc PR A 2
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'
P P 0.1023 0.0942 '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
S3 Mo1 S2 108.91(6) . . ?
S3 Mo1 S1 105.42(6) . . ?
S2 Mo1 S1 101.68(6) . . ?
S3 Mo1 S7 108.78(7) . . ?
S2 Mo1 S7 140.87(7) . . ?
S1 Mo1 S7 77.94(6) . . ?
S3 Mo1 S8 104.38(8) . . ?
S2 Mo1 S8 78.75(6) . . ?
S1 Mo1 S8 148.19(8) . . ?
S7 Mo1 S8 82.19(7) . . ?
S3 Mo1 Cu1 55.28(5) . . ?
S2 Mo1 Cu1 102.99(5) . . ?
S1 Mo1 Cu1 52.25(4) . . ?
S7 Mo1 Cu1 106.74(6) . . ?
S8 Mo1 Cu1 159.31(7) . . ?
S3 Mo1 Mo2 102.42(5) . . ?
S2 Mo1 Mo2 52.02(4) . . ?
S1 Mo1 Mo2 52.99(4) . . ?
S7 Mo1 Mo2 127.27(5) . . ?
S8 Mo1 Mo2 129.36(5) . . ?
Cu1 Mo1 Mo2 60.00(2) . . ?
S4 Mo2 S2 110.24(6) . . ?
S4 Mo2 S1 104.31(6) . . ?
S2 Mo2 S1 101.51(6) . . ?
S4 Mo2 S6 106.06(6) . . ?
S2 Mo2 S6 78.72(6) . . ?
S1 Mo2 S6 147.44(6) . . ?
S4 Mo2 S5 105.29(6) . . ?
S2 Mo2 S5 143.24(6) . . ?
S1 Mo2 S5 78.11(5) . . ?
S6 Mo2 S5 82.80(6) . . ?
S4 Mo2 Cu2 53.91(5) . . ?
S2 Mo2 Cu2 163.76(5) . . ?
S1 Mo2 Cu2 87.33(4) . . ?
S6 Mo2 Cu2 101.19(5) . . ?
S5 Mo2 Cu2 51.65(5) . . ?
S4 Mo2 Cu1 55.42(4) . . ?
S2 Mo2 Cu1 101.88(5) . . ?
S1 Mo2 Cu1 51.66(4) . . ?
S6 Mo2 Cu1 160.80(5) . . ?
S5 Mo2 Cu1 105.81(5) . . ?
Cu2 Mo2 Cu1 72.82(3) . . ?
S4 Mo2 Mo1 102.60(4) . . ?
S2 Mo2 Mo1 52.04(4) . . ?
S1 Mo2 Mo1 52.80(4) . . ?
S6 Mo2 Mo1 129.15(5) . . ?
S5 Mo2 Mo1 128.05(4) . . ?
Cu2 Mo2 Mo1 129.59(3) . . ?
Cu1 Mo2 Mo1 58.71(2) . . ?
S13 Mo3 S10 109.03(8) . . ?
S13 Mo3 S9 105.75(7) . . ?
S10 Mo3 S9 100.86(6) . . ?
S13 Mo3 S16 103.35(8) . . ?
S10 Mo3 S16 81.01(7) . . ?
S9 Mo3 S16 148.31(8) . . ?
S13 Mo3 S15 107.88(7) . . ?
S10 Mo3 S15 142.07(8) . . ?
S9 Mo3 S15 77.06(7) . . ?
S16 Mo3 S15 82.36(8) . . ?
S13 Mo3 Cu3 55.34(5) . . ?
S10 Mo3 Cu3 102.72(6) . . ?
S9 Mo3 Cu3 52.42(4) . . ?
S16 Mo3 Cu3 158.58(7) . . ?
S15 Mo3 Cu3 105.12(6) . . ?
S13 Mo3 Mo4 102.47(5) . . ?
S10 Mo3 Mo4 52.00(5) . . ?
S9 Mo3 Mo4 52.27(4) . . ?
S16 Mo3 Mo4 131.63(6) . . ?
S15 Mo3 Mo4 126.29(6) . . ?
Cu3 Mo3 Mo4 59.78(2) . . ?
S14 Mo4 S10 107.63(7) . . ?
S14 Mo4 S9 104.86(6) . . ?
S10 Mo4 S9 100.96(7) . . ?
S14 Mo4 S11 109.79(7) . . ?
S10 Mo4 S11 78.70(7) . . ?
S9 Mo4 S11 143.72(7) . . ?
S14 Mo4 S12 104.12(6) . . ?
S10 Mo4 S12 147.11(7) . . ?
S9 Mo4 S12 78.66(6) . . ?
S11 Mo4 S12 82.78(6) . . ?
S14 Mo4 Cu3 55.13(5) . . ?
S10 Mo4 Cu3 101.19(6) . . ?
S9 Mo4 Cu3 51.83(4) . . ?
S11 Mo4 Cu3 164.42(5) . . ?
S12 Mo4 Cu3 103.79(5) . . ?
S14 Mo4 Cu4 53.10(5) . . ?
S10 Mo4 Cu4 159.84(6) . . ?
S9 Mo4 Cu4 90.97(5) . . ?
S11 Mo4 Cu4 101.18(6) . . ?
S12 Mo4 Cu4 51.06(5) . . ?
Cu3 Mo4 Cu4 73.48(3) . . ?
S14 Mo4 Mo3 100.55(5) . . ?
S10 Mo4 Mo3 51.78(5) . . ?
S9 Mo4 Mo3 52.60(5) . . ?
S11 Mo4 Mo3 127.97(5) . . ?
S12 Mo4 Mo3 129.56(5) . . ?
Cu3 Mo4 Mo3 58.22(3) . . ?
Cu4 Mo4 Mo3 130.74(3) . . ?
P1 Cu1 S1 120.55(6) . . ?
P1 Cu1 S3 115.00(6) . . ?
S1 Cu1 S3 101.60(6) . . ?
P1 Cu1 S4 111.01(6) . . ?
S1 Cu1 S4 100.78(6) . . ?
S3 Cu1 S4 106.11(6) . . ?
P1 Cu1 Mo1 148.79(5) . . ?
S1 Cu1 Mo1 54.46(5) . . ?
S3 Cu1 Mo1 49.11(4) . . ?
S4 Cu1 Mo1 99.92(5) . . ?
P1 Cu1 Mo2 145.67(5) . . ?
S1 Cu1 Mo2 54.01(4) . . ?
S3 Cu1 Mo2 98.69(5) . . ?
S4 Cu1 Mo2 49.36(4) . . ?
Mo1 Cu1 Mo2 61.29(2) . . ?
N1 Cu2 P2 102.74(14) . . ?
N1 Cu2 S5 103.15(14) . . ?
P2 Cu2 S5 122.15(7) . . ?
N1 Cu2 S4 113.98(12) . . ?
P2 Cu2 S4 110.04(6) . . ?
S5 Cu2 S4 104.92(6) . . ?
N1 Cu2 Mo2 126.08(13) . . ?
P2 Cu2 Mo2 131.01(5) . . ?
S5 Cu2 Mo2 55.34(5) . . ?
S4 Cu2 Mo2 49.85(4) . . ?
P4 Cu3 S9 117.11(7) . . ?
P4 Cu3 S13 115.40(7) . . ?
S9 Cu3 S13 102.17(7) . . ?
P4 Cu3 S14 114.26(6) . . ?
S9 Cu3 S14 101.43(6) . . ?
S13 Cu3 S14 104.57(6) . . ?
P4 Cu3 Mo3 146.20(6) . . ?
S9 Cu3 Mo3 54.68(5) . . ?
S13 Cu3 Mo3 49.37(4) . . ?
S14 Cu3 Mo3 99.45(5) . . ?
P4 Cu3 Mo4 144.82(6) . . ?
S9 Cu3 Mo4 53.68(5) . . ?
S13 Cu3 Mo4 99.66(5) . . ?
S14 Cu3 Mo4 49.72(4) . . ?
Mo3 Cu3 Mo4 62.00(3) . . ?
N2 Cu4 S12 108.89(15) . . ?
N2 Cu4 P3 106.45(15) . . ?
S12 Cu4 P3 120.22(7) . . ?
N2 Cu4 S14 106.37(16) . . ?
S12 Cu4 S14 104.79(7) . . ?
P3 Cu4 S14 109.39(7) . . ?
N2 Cu4 Mo4 121.22(15) . . ?
S12 Cu4 Mo4 55.29(5) . . ?
P3 Cu4 Mo4 131.13(5) . . ?
S14 Cu4 Mo4 49.54(4) . . ?
Cu1 S1 Mo1 73.29(5) . . ?
Cu1 S1 Mo2 74.33(5) . . ?
Mo1 S1 Mo2 74.21(5) . . ?
Mo2 S2 Mo1 75.94(5) . . ?
Mo1 S3 Cu1 75.60(5) . . ?
Mo2 S4 Cu2 76.24(5) . . ?
Mo2 S4 Cu1 75.22(5) . . ?
Cu2 S4 Cu1 89.67(6) . . ?
C1 S5 Cu2 107.5(2) . . ?
C1 S5 Mo2 107.2(3) . . ?
Cu2 S5 Mo2 73.01(5) . . ?
C2 S6 Mo2 104.1(2) . . ?
C3A S7 C3 21.8(6) . . ?
C3A S7 Mo1 105.2(7) . . ?
C3 S7 Mo1 103.8(4) . . ?
C4 S8 C4A 28.8(6) . . ?
C4 S8 Mo1 100.4(4) . . ?
C4A S8 Mo1 103.6(5) . . ?
Cu3 S9 Mo4 74.50(5) . . ?
Cu3 S9 Mo3 72.90(6) . . ?
Mo4 S9 Mo3 75.13(5) . . ?
Mo3 S10 Mo4 76.22(6) . . ?
C36 S11 Mo4 106.2(2) . . ?
C35 S12 Cu4 109.3(3) . . ?
C35 S12 Mo4 107.9(2) . . ?
Cu4 S12 Mo4 73.65(5) . . ?
Mo3 S13 Cu3 75.28(6) . . ?
Mo4 S14 Cu4 77.37(6) . . ?
Mo4 S14 Cu3 75.14(5) . . ?
Cu4 S14 Cu3 91.64(6) . . ?
C37 S15 C37A 24.9(7) . . ?
C37 S15 Mo3 107.6(6) . . ?
C37A S15 Mo3 100.1(8) . . ?
C38A S16 C38 22.4(7) . . ?
C38A S16 Mo3 109.8(8) . . ?
C38 S16 Mo3 98.5(5) . . ?
C2 C1 S5 112.9(5) . . ?
C2 C1 H1A 109.0 . . ?
S5 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
S5 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 S6 110.7(5) . . ?
C1 C2 H2A 109.5 . . ?
S6 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
S6 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C6 C5 C10 118.1(6) . . ?
C6 C5 P1 118.1(5) . . ?
C10 C5 P1 123.7(5) . . ?
C5 C6 C7 120.5(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 121.2(8) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 119.2(7) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.8(8) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C5 120.1(7) . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C12 C11 C16 118.4(6) . . ?
C12 C11 P1 120.3(5) . . ?
C16 C11 P1 121.2(5) . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.6(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.5(7) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C11 121.6(7) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C22 C17 C18 118.0(6) . . ?
C22 C17 P2 124.3(5) . . ?
C18 C17 P2 117.3(5) . . ?
C19 C18 C17 121.3(7) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.8(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.4(7) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.8(7) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C28 C23 C24 120.0(6) . . ?
C28 C23 P2 117.1(5) . . ?
C24 C23 P2 122.9(6) . . ?
C23 C24 C25 119.6(8) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.8(9) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.8(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.6(9) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C23 C28 C27 119.2(8) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C29 N1 C33 120.0 . . ?
C29 N1 Cu2 125.4(2) . . ?
C33 N1 Cu2 114.5(2) . . ?
N1 C29 C30 120.0 . . ?
N1 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 N1 120.0 . . ?
C32 C33 H33 120.0 . . ?
N1 C33 H33 120.0 . . ?
P1 C34 P2 113.0(3) . . ?
P1 C34 H34A 109.0 . . ?
P2 C34 H34A 109.0 . . ?
P1 C34 H34B 109.0 . . ?
P2 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 S12 113.9(5) . . ?
C36 C35 H35A 108.8 . . ?
S12 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
S12 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 S11 111.6(5) . . ?
C35 C36 H36A 109.3 . . ?
S11 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
S11 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C44 C39 C40 119.4(6) . . ?
C44 C39 P4 122.5(5) . . ?
C40 C39 P4 118.1(5) . . ?
C39 C40 C41 120.2(7) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 119.2(7) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C43 C42 C41 120.7(7) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.5(8) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 120.0(7) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C50 121.0(8) . . ?
C46 C45 H45 119.5 . . ?
C50 C45 H45 119.5 . . ?
C45 C46 C47 120.6(9) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 119.8(8) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 120.0(8) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.2(8) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 118.3(7) . . ?
C45 C50 P3 121.6(6) . . ?
C49 C50 P3 119.6(5) . . ?
C52 C51 C56 118.5(6) . . ?
C52 C51 P3 118.4(5) . . ?
C56 C51 P3 122.8(5) . . ?
C51 C52 C53 120.8(6) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 121.1(7) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 118.8(6) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C56 121.2(7) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C51 119.5(7) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C62 C57 C58 119.3(6) . . ?
C62 C57 P4 117.2(5) . . ?
C58 C57 P4 123.4(5) . . ?
C57 C58 C59 119.0(6) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 121.3(7) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C61 119.0(6) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C62 C61 C60 120.6(7) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C57 120.8(6) . . ?
C61 C62 H62 119.6 . . ?
C57 C62 H62 119.6 . . ?
P4 C68 P3 115.1(3) . . ?
P4 C68 H68A 108.5 . . ?
P3 C68 H68A 108.5 . . ?
P4 C68 H68B 108.5 . . ?
P3 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
C72 C73 N3 120.0 . . ?
C72 C73 H73 120.0 . . ?
N3 C73 H73 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C69 N3 120.0 . . ?
C70 C69 H69 120.0 . . ?
N3 C69 H69 120.0 . . ?
C69 N3 C73 120.0 . . ?
C77 C78 N4 120.0 . . ?
C77 C78 H78 120.0 . . ?
N4 C78 H78 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C74 N4 120.0 . . ?
C75 C74 H74 120.0 . . ?
N4 C74 H74 120.0 . . ?
C74 N4 C78 120.0 . . ?
C5 P1 C11 101.1(3) . . ?
C5 P1 C34 104.6(3) . . ?
C11 P1 C34 106.9(3) . . ?
C5 P1 Cu1 116.1(2) . . ?
C11 P1 Cu1 114.2(2) . . ?
C34 P1 Cu1 112.6(2) . . ?
C23 P2 C17 104.5(3) . . ?
C23 P2 C34 104.1(3) . . ?
C17 P2 C34 102.9(3) . . ?
C23 P2 Cu2 119.6(2) . . ?
C17 P2 Cu2 107.6(2) . . ?
C34 P2 Cu2 116.3(2) . . ?
C51 P3 C50 104.8(3) . . ?
C51 P3 C68 103.0(3) . . ?
C50 P3 C68 102.6(3) . . ?
C51 P3 Cu4 118.1(2) . . ?
C50 P3 Cu4 109.3(2) . . ?
C68 P3 Cu4 117.2(2) . . ?
C57 P4 C68 109.3(3) . . ?
C57 P4 C39 104.2(3) . . ?
C68 P4 C39 102.6(3) . . ?
C57 P4 Cu3 113.1(2) . . ?
C68 P4 Cu3 111.7(2) . . ?
C39 P4 Cu3 115.2(2) . . ?
C63 N2 C67 120.0 . . ?
C63 N2 Cu4 124.4(3) . . ?
C67 N2 Cu4 115.4(3) . . ?
N2 C63 C64 120.0 . . ?
N2 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 N2 120.0 . . ?
C66 C67 H67 120.0 . . ?
N2 C67 H67 120.0 . . ?
C4 C3 S7 112.0(9) . . ?
C4 C3 H3A 109.2 . . ?
S7 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
S7 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 S8 104.7(9) . . ?
C3 C4 H4A 110.8 . . ?
S8 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
S8 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
C4A C3A S7 104.4(13) . . ?
C4A C3A H3A1 110.9 . . ?
S7 C3A H3A1 110.9 . . ?
C4A C3A H3A2 110.9 . . ?
S7 C3A H3A2 110.9 . . ?
H3A1 C3A H3A2 108.9 . . ?
C3A C4A S8 113.9(13) . . ?
C3A C4A H4A1 108.8 . . ?
S8 C4A H4A1 108.8 . . ?
C3A C4A H4A2 108.8 . . ?
S8 C4A H4A2 108.8 . . ?
H4A1 C4A H4A2 107.7 . . ?
C38 C37 S15 112.5(12) . . ?
C38 C37 H37A 109.1 . . ?
S15 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
S15 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 S16 109.2(12) . . ?
C37 C38 H38A 109.8 . . ?
S16 C38 H38A 109.8 . . ?
C37 C38 H38B 109.9 . . ?
S16 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C38A C37A S15 105.6(15) . . ?
C38A C37A H37C 110.6 . . ?
S15 C37A H37C 110.6 . . ?
C38A C37A H37D 110.6 . . ?
S15 C37A H37D 110.6 . . ?
H37C C37A H37D 108.8 . . ?
C37A C38A S16 111.3(16) . . ?
C37A C38A H38C 109.4 . . ?
S16 C38A H38C 109.4 . . ?
C37A C38A H38D 109.4 . . ?
S16 C38A H38D 109.4 . . ?
H38C C38A H38D 108.0 . . ?
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 S3 2.1621(16) . ?
Mo1 S2 2.3106(16) . ?
Mo1 S1 2.3532(18) . ?
Mo1 S7 2.3714(17) . ?
Mo1 S8 2.3932(19) . ?
Mo1 Cu1 2.7700(10) . ?
Mo1 Mo2 2.8429(9) . ?
Mo2 S4 2.2030(16) . ?
Mo2 S2 2.3102(18) . ?
Mo2 S1 2.3592(15) . ?
Mo2 S6 2.3689(17) . ?
Mo2 S5 2.4078(18) . ?
Mo2 Cu2 2.7995(10) . ?
Mo2 Cu1 2.8073(10) . ?
Mo3 S13 2.1595(18) . ?
Mo3 S10 2.3121(18) . ?
Mo3 S9 2.3493(18) . ?
Mo3 S16 2.384(2) . ?
Mo3 S15 2.393(2) . ?
Mo3 Cu3 2.7520(13) . ?
Mo3 Mo4 2.8583(9) . ?
Mo4 S14 2.2079(17) . ?
Mo4 S10 2.3193(19) . ?
Mo4 S9 2.3388(16) . ?
Mo4 S11 2.3636(17) . ?
Mo4 S12 2.4258(18) . ?
Mo4 Cu3 2.7972(11) . ?
Mo4 Cu4 2.8318(12) . ?
Cu1 P1 2.2215(17) . ?
Cu1 S1 2.2867(17) . ?
Cu1 S3 2.3507(18) . ?
Cu1 S4 2.3904(16) . ?
Cu2 N1 2.074(3) . ?
Cu2 P2 2.2898(18) . ?
Cu2 S5 2.2955(19) . ?
Cu2 S4 2.3293(19) . ?
Cu3 P4 2.2120(18) . ?
Cu3 S9 2.2820(17) . ?
Cu3 S13 2.341(2) . ?
Cu3 S14 2.3744(17) . ?
Cu4 N2 2.096(4) . ?
Cu4 S12 2.2954(19) . ?
Cu4 P3 2.2979(19) . ?
Cu4 S14 2.3206(18) . ?
S5 C1 1.827(7) . ?
S6 C2 1.821(7) . ?
S7 C3A 1.81(2) . ?
S7 C3 1.890(14) . ?
S8 C4 1.790(11) . ?
S8 C4A 1.933(17) . ?
S11 C36 1.845(8) . ?
S12 C35 1.833(7) . ?
S15 C37 1.744(15) . ?
S15 C37A 1.93(2) . ?
S16 C38A 1.78(2) . ?
S16 C38 1.880(16) . ?
C1 C2 1.489(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C5 C6 1.373(9) . ?
C5 C10 1.391(9) . ?
C5 P1 1.820(6) . ?
C6 C7 1.377(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.360(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.353(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.380(9) . ?
C11 C16 1.381(9) . ?
C11 P1 1.823(6) . ?
C12 C13 1.388(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.373(9) . ?
C17 C18 1.388(9) . ?
C17 P2 1.838(6) . ?
C18 C19 1.375(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.386(10) . ?
C23 C24 1.389(10) . ?
C23 P2 1.820(6) . ?
C24 C25 1.393(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.354(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
N1 C29 1.3900 . ?
N1 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 P1 1.839(6) . ?
C34 P2 1.840(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.488(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C39 C44 1.362(10) . ?
C39 C40 1.391(9) . ?
C39 P4 1.843(7) . ?
C40 C41 1.391(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.370(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.353(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.392(11) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.359(11) . ?
C45 C50 1.381(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.382(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.362(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.390(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.396(10) . ?
C49 H49 0.9300 . ?
C50 P3 1.820(7) . ?
C51 C52 1.371(9) . ?
C51 C56 1.408(9) . ?
C51 P3 1.812(6) . ?
C52 C53 1.388(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.366(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.380(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.387(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.392(9) . ?
C57 C58 1.398(9) . ?
C57 P4 1.818(6) . ?
C58 C59 1.400(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.367(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.401(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.363(9) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C68 P4 1.838(6) . ?
C68 P3 1.844(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C73 C72 1.3900 . ?
C73 N3 1.3900 . ?
C73 H73 0.9300 . ?
C72 C71 1.3900 . ?
C72 H72 0.9300 . ?
C71 C70 1.3900 . ?
C71 H71 0.9300 . ?
C70 C69 1.3900 . ?
C70 H70 0.9300 . ?
C69 N3 1.3900 . ?
C69 H69 0.9300 . ?
C78 C77 1.3900 . ?
C78 N4 1.3900 . ?
C78 H78 0.9300 . ?
C77 C76 1.3900 . ?
C77 H77 0.9300 . ?
C76 C75 1.3900 . ?
C76 H76 0.9300 . ?
C75 C74 1.3900 . ?
C75 H75 0.9300 . ?
C74 N4 1.3900 . ?
C74 H74 0.9300 . ?
N2 C63 1.3900 . ?
N2 C67 1.3900 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C3 C4 1.469(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3A C4A 1.45(3) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C37 C38 1.44(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C37A C38A 1.55(3) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
