#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:22:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179627 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/91/4509123.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509123
loop_
_publ_author_name
'Chen, Jin-Xiang'
'Tang, Xiao-Yan'
'Chen, Yang'
'Zhang, Wen-Hua'
'Li, Ling-Ling'
'Yuan, Rong-Xin'
'Zhang, Yong'
'Lang, Jian-Ping'
_publ_section_title
;
 Formation of Four Different [MoOS3Cu3]-Based Coordination Polymers from
 the Same Components via Four Synthetic Routes
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1461
_journal_paper_doi               10.1021/cg800896k
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'C34 H24 Cu6 Mo2 N10 O2 S10, 2(C16 H36 N), 2(C6 H7 N)'
_chemical_formula_sum            'C78 H110 Cu6 Mo2 N14 O2 S10'
_chemical_formula_weight         2169.68
_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                 97.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.901(2)
_cell_length_b                   25.752(5)
_cell_length_c                   18.883(4)
_cell_measurement_reflns_used    12229
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     4768.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1750
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22810
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.8238
_exptl_absorpt_correction_T_min  0.7107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.34(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         13785
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                8161
_reflns_number_total             13785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800896ksup1.cif
_cod_data_source_block           (Bu4N)2(MoOS3Cu3(NCS)2)2(4,4'-bipy)3.2(ani)
_cod_original_cell_volume        4769.0(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4509123
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
Mo1 Mo -0.51180(15) 0.61249(8) 0.46898(8) 0.0380(4) Uani 1 1 d .
Mo2 Mo 0.58459(16) 0.56909(8) 0.06449(8) 0.0415(5) Uani 1 1 d .
Cu1 Cu -0.5407(3) 0.69009(11) 0.55759(14) 0.0492(7) Uani 1 1 d .
Cu2 Cu -0.5417(2) 0.55026(10) 0.58012(12) 0.0439(7) Uani 1 1 d .
Cu3 Cu -0.2442(2) 0.61246(10) 0.50997(11) 0.0376(6) Uani 1 1 d .
Cu4 Cu 0.3173(2) 0.58015(10) 0.02568(11) 0.0391(6) Uani 1 1 d .
Cu5 Cu 0.6218(2) 0.63358(10) -0.04382(12) 0.0428(6) Uani 1 1 d .
Cu6 Cu 0.5863(3) 0.49445(11) -0.03085(14) 0.0515(7) Uani 1 1 d .
S1 S -0.6736(5) 0.6191(2) 0.5436(2) 0.0404(5) Uani 1 1 d .
S2 S -0.3792(5) 0.6841(2) 0.4860(2) 0.0404(5) Uani 1 1 d .
S3 S -0.3819(5) 0.5422(2) 0.5025(2) 0.0404(5) Uani 1 1 d .
S4 S 0.4716(5) 0.6438(2) 0.0391(3) 0.0404(5) Uani 1 1 d .
S5 S 0.4328(5) 0.5030(2) 0.0440(3) 0.0475(13) Uani 1 1 d .
S6 S 0.7373(5) 0.5589(2) -0.0126(2) 0.0457(13) Uani 1 1 d .
S7 S -0.5538(12) 0.7972(4) 0.7509(5) 0.109(3) Uani 1 1 d D
S8 S -0.7431(13) 0.3873(4) 0.5961(5) 0.139(5) Uani 1 1 d D
S9 S 0.9100(12) 0.7760(4) -0.0603(6) 0.135(4) Uani 1 1 d D
S10 S 0.5510(11) 0.3873(3) -0.2282(4) 0.107(3) Uani 1 1 d D
O1 O -0.5834(14) 0.6046(6) 0.3835(6) 0.051(4) Uani 1 1 d .
O2 O 0.6604(14) 0.5708(8) 0.1510(7) 0.069(5) Uani 1 1 d .
N1 N -0.5726(16) 0.7472(6) 0.6273(7) 0.0404(5) Uani 1 1 d D
N2 N -0.6661(16) 0.4847(5) 0.5969(8) 0.0404(5) Uani 1 1 d D
N3 N 0.7435(15) 0.6978(5) -0.0578(8) 0.0404(5) Uani 1 1 d D
N4 N 0.5903(15) 0.4410(6) -0.1066(6) 0.0404(5) Uani 1 1 d D
N5 N -0.4141(17) 0.5645(7) 0.6773(8) 0.040(4) Uani 1 1 d .
N6 N 0.1626(14) 0.5816(7) 0.9470(7) 0.034(3) Uani 1 1 d .
N7 N -0.0895(16) 0.6131(8) 0.5900(7) 0.044(4) Uani 1 1 d .
N8 N 0.4798(14) 0.6243(7) 0.8623(7) 0.034(3) Uani 1 1 d .
N9 N -0.1366(15) 0.6098(7) 0.4189(8) 0.044(4) Uani 1 1 d .
N10 N 0.2064(16) 0.5841(6) 0.1119(7) 0.037(4) Uani 1 1 d .
N11 N -0.2405(17) 0.7554(6) 0.1954(9) 0.046(3) Uani 1 1 d .
N12 N 0.3561(18) 0.4309(6) 0.3443(9) 0.046(3) Uani 1 1 d .
N13 N 2.003(4) 0.9321(10) 1.3264(18) 0.165(9) Uani 1 1 d D
H13A H 1.9434 0.9476 1.3499 0.198 Uiso 1 1 calc R
H13B H 2.0857 0.9256 1.3479 0.198 Uiso 1 1 calc R
N14 N -0.212(4) 0.7529(10) 2.7562(19) 0.165(9) Uani 1 1 d D
H14A H -0.2946 0.7424 2.7383 0.198 Uiso 1 1 calc R
H14B H -0.1843 0.7496 2.8023 0.198 Uiso 1 1 calc R
C1 C -0.5622(19) 0.7644(7) 0.6717(7) 0.0404(5) Uani 1 1 d D
C2 C -0.6749(18) 0.4486(5) 0.5988(10) 0.0404(5) Uani 1 1 d D
C3 C 0.7927(17) 0.7270(6) -0.0610(10) 0.0404(5) Uani 1 1 d D
C4 C 0.5677(19) 0.4228(7) -0.1510(7) 0.0404(5) Uani 1 1 d D
C5 C -0.355(2) 0.6109(11) 0.6964(10) 0.055(7) Uani 1 1 d .
H5 H -0.3917 0.6406 0.6705 0.065 Uiso 1 1 calc R
C6 C -0.249(2) 0.6191(9) 0.7496(10) 0.053(6) Uani 1 1 d .
H6 H -0.2144 0.6529 0.7615 0.063 Uiso 1 1 calc R
C7 C -0.1916(18) 0.5732(9) 0.7867(9) 0.039(5) Uani 1 1 d .
C8 C -0.2549(19) 0.5273(8) 0.7679(10) 0.038(5) Uani 1 1 d .
H8 H -0.2220 0.4964 0.7920 0.046 Uiso 1 1 calc R
C9 C -0.365(2) 0.5242(9) 0.7153(12) 0.054(6) Uani 1 1 d .
H9 H -0.4075 0.4914 0.7057 0.065 Uiso 1 1 calc R
C10 C -0.071(2) 0.5781(8) 0.8417(10) 0.045(3) Uani 1 1 d .
C11 C -0.014(2) 0.6258(8) 0.8681(10) 0.045(3) Uani 1 1 d .
H11 H -0.0551 0.6574 0.8507 0.054 Uiso 1 1 calc R
C12 C 0.102(2) 0.6271(8) 0.9194(10) 0.045(3) Uani 1 1 d .
H12 H 0.1402 0.6596 0.9354 0.054 Uiso 1 1 calc R
C13 C 0.115(2) 0.5380(8) 0.9161(10) 0.045(3) Uani 1 1 d .
H13 H 0.1645 0.5068 0.9277 0.054 Uiso 1 1 calc R
C14 C -0.002(2) 0.5355(10) 0.8679(12) 0.057(6) Uiso 1 1 d .
H14 H -0.0358 0.5023 0.8524 0.068 Uiso 1 1 calc R
C15 C -0.025(2) 0.6589(8) 0.6066(11) 0.043(5) Uani 1 1 d .
H15 H -0.0534 0.6897 0.5812 0.051 Uiso 1 1 calc R
C16 C 0.088(3) 0.6598(10) 0.6630(13) 0.078(9) Uani 1 1 d .
H16 H 0.1283 0.6923 0.6772 0.094 Uiso 1 1 calc R
C17 C 0.1403(18) 0.6154(9) 0.6976(8) 0.038(4) Uani 1 1 d U
C18 C 0.0752(18) 0.5711(8) 0.6726(9) 0.038(5) Uani 1 1 d .
H18 H 0.1064 0.5388 0.6930 0.046 Uiso 1 1 calc R
C19 C -0.029(2) 0.5714(9) 0.6214(10) 0.051(6) Uani 1 1 d .
H19 H -0.0653 0.5386 0.6053 0.061 Uiso 1 1 calc R
C20 C 0.2611(19) 0.6206(8) 0.7523(9) 0.038(5) Uani 1 1 d .
C21 C 0.305(3) 0.6662(10) 0.7811(16) 0.085(11) Uani 1 1 d .
H21 H 0.2581 0.6975 0.7667 0.103 Uiso 1 1 calc R
C22 C 0.421(3) 0.6670(11) 0.8332(15) 0.082(10) Uani 1 1 d .
H22 H 0.4598 0.6996 0.8482 0.099 Uiso 1 1 calc R
C23 C 0.435(2) 0.5792(9) 0.8339(11) 0.053(6) Uani 1 1 d .
H23 H 0.4810 0.5484 0.8511 0.063 Uiso 1 1 calc R
C24 C 0.326(2) 0.5748(8) 0.7813(9) 0.041(5) Uani 1 1 d .
H24 H 0.2950 0.5416 0.7644 0.049 Uiso 1 1 calc R
C25 C -0.2088(19) 0.6034(10) 0.3520(9) 0.048(6) Uani 1 1 d .
H25 H -0.3056 0.6041 0.3468 0.057 Uiso 1 1 calc R
C26 C -0.1465(18) 0.5959(9) 0.2926(9) 0.044(6) Uani 1 1 d .
H26 H -0.1988 0.5893 0.2474 0.052 Uiso 1 1 calc R
C27 C -0.002(2) 0.5983(8) 0.2997(8) 0.038(5) Uani 1 1 d .
C28 C 0.0728(18) 0.6068(10) 0.3669(9) 0.048(6) Uani 1 1 d .
H28 H 0.1697 0.6078 0.3736 0.058 Uiso 1 1 calc R
C29 C -0.0029(17) 0.6136(8) 0.4244(10) 0.038(4) Uani 1 1 d .
H29 H 0.0459 0.6215 0.4700 0.045 Uiso 1 1 calc R
C30 C 0.0709(17) 0.5905(7) 0.2350(10) 0.033(4) Uani 1 1 d .
C31 C 0.004(2) 0.5833(9) 0.1685(9) 0.049(6) Uani 1 1 d .
H31 H -0.0924 0.5802 0.1613 0.059 Uiso 1 1 calc R
C32 C 0.077(2) 0.5802(9) 0.1099(10) 0.054(6) Uani 1 1 d .
H32 H 0.0253 0.5748 0.0643 0.065 Uiso 1 1 calc R
C33 C 0.272(2) 0.5912(9) 0.1799(9) 0.046(6) Uani 1 1 d .
H33 H 0.3685 0.5940 0.1859 0.055 Uiso 1 1 calc R
C34 C 0.210(2) 0.5946(8) 0.2392(10) 0.046(6) Uani 1 1 d .
H34 H 0.2631 0.5999 0.2844 0.055 Uiso 1 1 calc R
C35 C -0.351(3) 0.7200(8) 0.2191(14) 0.061(7) Uani 1 1 d .
H35A H -0.3988 0.7025 0.1762 0.073 Uiso 1 1 calc R
H35B H -0.3050 0.6926 0.2506 0.073 Uiso 1 1 calc R
C36 C -0.453(2) 0.7448(8) 0.2568(11) 0.049(6) Uani 1 1 d .
H36A H -0.4918 0.7756 0.2296 0.059 Uiso 1 1 calc R
H36B H -0.4108 0.7565 0.3046 0.059 Uiso 1 1 calc R
C37 C -0.569(2) 0.7044(9) 0.2643(12) 0.056(6) Uani 1 1 d .
H37A H -0.6080 0.6914 0.2165 0.067 Uiso 1 1 calc R
H37B H -0.5313 0.6745 0.2935 0.067 Uiso 1 1 calc R
C38 C -0.681(3) 0.7303(13) 0.3001(18) 0.099(10) Uani 1 1 d .
H38A H -0.6410 0.7463 0.3452 0.148 Uiso 1 1 calc R
H38B H -0.7485 0.7042 0.3097 0.148 Uiso 1 1 calc R
H38C H -0.7265 0.7571 0.2683 0.148 Uiso 1 1 calc R
C39 C -0.139(3) 0.7232(8) 0.1557(13) 0.059(7) Uani 1 1 d .
H39A H -0.1068 0.6927 0.1852 0.071 Uiso 1 1 calc R
H39B H -0.1876 0.7103 0.1098 0.071 Uiso 1 1 calc R
C40 C -0.017(3) 0.7542(9) 0.1410(16) 0.071(8) Uani 1 1 d .
H40A H 0.0306 0.7693 0.1857 0.085 Uiso 1 1 calc R
H40B H -0.0453 0.7826 0.1068 0.085 Uiso 1 1 calc R
C41 C 0.077(3) 0.7146(13) 0.1082(17) 0.094(10) Uani 1 1 d .
H41A H 0.0262 0.6964 0.0665 0.112 Uiso 1 1 calc R
H41B H 0.1143 0.6885 0.1441 0.112 Uiso 1 1 calc R
C42 C 0.196(3) 0.7502(14) 0.0843(18) 0.110(12) Uani 1 1 d .
H42A H 0.1653 0.7656 0.0374 0.164 Uiso 1 1 calc R
H42B H 0.2772 0.7289 0.0814 0.164 Uiso 1 1 calc R
H42C H 0.2188 0.7779 0.1195 0.164 Uiso 1 1 calc R
C43 C -0.166(2) 0.7829(7) 0.2616(11) 0.046(6) Uani 1 1 d .
H43A H -0.1017 0.8082 0.2456 0.055 Uiso 1 1 calc R
H43B H -0.2347 0.8029 0.2841 0.055 Uiso 1 1 calc R
C44 C -0.088(3) 0.7485(10) 0.3187(13) 0.071(8) Uani 1 1 d .
H44A H -0.1522 0.7264 0.3410 0.085 Uiso 1 1 calc R
H44B H -0.0248 0.7256 0.2969 0.085 Uiso 1 1 calc R
C45 C -0.012(3) 0.7816(11) 0.3726(14) 0.090(10) Uani 1 1 d .
H45A H -0.0761 0.8051 0.3925 0.108 Uiso 1 1 calc R
H45B H 0.0520 0.8034 0.3494 0.108 Uiso 1 1 calc R
C46 C 0.071(3) 0.7508(10) 0.4349(11) 0.080(9) Uani 1 1 d .
H46A H 0.0094 0.7387 0.4679 0.119 Uiso 1 1 calc R
H46B H 0.1410 0.7734 0.4606 0.119 Uiso 1 1 calc R
H46C H 0.1147 0.7208 0.4156 0.119 Uiso 1 1 calc R
C47 C -0.305(2) 0.7981(8) 0.1455(12) 0.049(6) Uani 1 1 d .
H47A H -0.2312 0.8185 0.1282 0.058 Uiso 1 1 calc R
H47B H -0.3567 0.8218 0.1730 0.058 Uiso 1 1 calc R
C48 C -0.401(3) 0.7776(10) 0.0804(12) 0.063(7) Uani 1 1 d .
H48A H -0.4862 0.7638 0.0953 0.076 Uiso 1 1 calc R
H48B H -0.3566 0.7497 0.0560 0.076 Uiso 1 1 calc R
C49 C -0.432(3) 0.8254(9) 0.0302(14) 0.077(8) Uani 1 1 d .
H49A H -0.4732 0.8535 0.0559 0.093 Uiso 1 1 calc R
H49B H -0.3467 0.8385 0.0151 0.093 Uiso 1 1 calc R
C50 C -0.532(4) 0.8085(13) -0.0357(16) 0.110(12) Uani 1 1 d .
H50A H -0.4937 0.7789 -0.0588 0.165 Uiso 1 1 calc R
H50B H -0.5464 0.8375 -0.0696 0.165 Uiso 1 1 calc R
H50C H -0.6193 0.7985 -0.0208 0.165 Uiso 1 1 calc R
C51 C 0.467(2) 0.4663(9) 0.3242(12) 0.055(6) Uani 1 1 d .
H51A H 0.4232 0.4950 0.2945 0.066 Uiso 1 1 calc R
H51B H 0.5159 0.4817 0.3684 0.066 Uiso 1 1 calc R
C52 C 0.568(3) 0.4401(11) 0.2841(15) 0.095(11) Uani 1 1 d .
H52A H 0.5230 0.4293 0.2363 0.114 Uiso 1 1 calc R
H52B H 0.6046 0.4088 0.3103 0.114 Uiso 1 1 calc R
C53 C 0.683(3) 0.4780(12) 0.277(2) 0.119(14) Uani 1 1 d .
H53A H 0.7259 0.4890 0.3247 0.143 Uiso 1 1 calc R
H53B H 0.6449 0.5093 0.2506 0.143 Uiso 1 1 calc R
C54 C 0.795(3) 0.4522(12) 0.2343(17) 0.095(10) Uani 1 1 d .
H54A H 0.7681 0.4166 0.2207 0.143 Uiso 1 1 calc R
H54B H 0.8835 0.4517 0.2651 0.143 Uiso 1 1 calc R
H54C H 0.8034 0.4726 0.1912 0.143 Uiso 1 1 calc R
C55 C 0.421(2) 0.3863(9) 0.3940(13) 0.066(8) Uani 1 1 d .
H55A H 0.3465 0.3665 0.4119 0.080 Uiso 1 1 calc R
H55B H 0.4693 0.3622 0.3654 0.080 Uiso 1 1 calc R
C56 C 0.521(3) 0.4054(11) 0.4586(14) 0.074(8) Uani 1 1 d .
H56A H 0.4768 0.4314 0.4866 0.088 Uiso 1 1 calc R
H56B H 0.6025 0.4214 0.4425 0.088 Uiso 1 1 calc R
C57 C 0.561(4) 0.3558(13) 0.5044(17) 0.111(12) Uani 1 1 d .
H57A H 0.4789 0.3397 0.5194 0.134 Uiso 1 1 calc R
H57B H 0.6053 0.3301 0.4760 0.134 Uiso 1 1 calc R
C58 C 0.661(3) 0.3722(13) 0.5707(14) 0.109(12) Uani 1 1 d .
H58A H 0.6459 0.4089 0.5813 0.163 Uiso 1 1 calc R
H58B H 0.7548 0.3674 0.5611 0.163 Uiso 1 1 calc R
H58C H 0.6449 0.3509 0.6117 0.163 Uiso 1 1 calc R
C59 C 0.259(2) 0.4626(8) 0.3818(11) 0.049(6) Uani 1 1 d .
H59A H 0.2263 0.4918 0.3499 0.059 Uiso 1 1 calc R
H59B H 0.3124 0.4780 0.4250 0.059 Uiso 1 1 calc R
C60 C 0.135(3) 0.4363(9) 0.4049(13) 0.063(7) Uani 1 1 d .
H60A H 0.1658 0.4095 0.4412 0.075 Uiso 1 1 calc R
H60B H 0.0837 0.4185 0.3631 0.075 Uiso 1 1 calc R
C61 C 0.039(3) 0.4741(15) 0.4363(17) 0.114(13) Uani 1 1 d .
H61A H 0.0923 0.4940 0.4754 0.137 Uiso 1 1 calc R
H61B H 0.0026 0.4992 0.3987 0.137 Uiso 1 1 calc R
C62 C -0.074(3) 0.4495(11) 0.4637(14) 0.079(8) Uani 1 1 d U
H62A H -0.0990 0.4175 0.4368 0.119 Uiso 1 1 calc R
H62B H -0.1526 0.4732 0.4585 0.119 Uiso 1 1 calc R
H62C H -0.0483 0.4411 0.5143 0.119 Uiso 1 1 calc R
C63 C 0.277(3) 0.4046(9) 0.2790(12) 0.059(6) Uani 1 1 d .
H63A H 0.2080 0.3814 0.2957 0.070 Uiso 1 1 calc R
H63B H 0.3409 0.3824 0.2568 0.070 Uiso 1 1 calc R
C64 C 0.201(3) 0.4410(8) 0.2193(12) 0.059(7) Uani 1 1 d .
H64A H 0.1338 0.4631 0.2391 0.071 Uiso 1 1 calc R
H64B H 0.2677 0.4638 0.1996 0.071 Uiso 1 1 calc R
C65 C 0.130(3) 0.4051(12) 0.1607(13) 0.091(10) Uani 1 1 d .
H65A H 0.1983 0.3835 0.1407 0.109 Uiso 1 1 calc R
H65B H 0.0659 0.3818 0.1811 0.109 Uiso 1 1 calc R
C66 C 0.057(5) 0.4367(17) 0.105(2) 0.16(2) Uani 1 1 d .
H66A H -0.0243 0.4514 0.1220 0.240 Uiso 1 1 calc R
H66B H 0.0292 0.4153 0.0627 0.240 Uiso 1 1 calc R
H66C H 0.1159 0.4649 0.0929 0.240 Uiso 1 1 calc R
C67 C 1.964(3) 0.9174(12) 1.2522(18) 0.110(8) Uani 1 1 d D
C68 C 1.833(3) 0.9288(10) 1.222(2) 0.130(6) Uani 1 1 d D
H68 H 1.7629 0.9419 1.2463 0.156 Uiso 1 1 calc R
C69 C 1.823(4) 0.9180(11) 1.150(2) 0.130(6) Uani 1 1 d D
H69 H 1.7344 0.9214 1.1241 0.156 Uiso 1 1 calc R
C70 C 1.923(4) 0.9028(14) 1.111(2) 0.165(9) Uani 1 1 d D
H70 H 1.9031 0.9025 1.0604 0.198 Uiso 1 1 calc R
C71 C 2.051(4) 0.8881(11) 1.142(2) 0.130(6) Uani 1 1 d D
H71 H 2.1191 0.8720 1.1182 0.156 Uiso 1 1 calc R
C72 C 2.064(4) 0.9009(10) 1.213(2) 0.130(6) Uani 1 1 d D
H72 H 2.1529 0.8980 1.2389 0.156 Uiso 1 1 calc R
C73 C -0.123(3) 0.7755(12) 2.7099(19) 0.110(8) Uani 1 1 d D
C74 C 0.010(4) 0.7879(10) 2.735(2) 0.130(6) Uani 1 1 d D
H74 H 0.0574 0.7836 2.7820 0.156 Uiso 1 1 calc R
C75 C 0.057(4) 0.8083(11) 2.676(2) 0.130(6) Uani 1 1 d D
H75 H 0.1452 0.8225 2.6878 0.156 Uiso 1 1 calc R
C76 C 0.013(4) 0.8140(14) 2.604(2) 0.165(9) Uani 1 1 d D
H76 H 0.0604 0.8288 2.5680 0.198 Uiso 1 1 calc R
C77 C -0.116(4) 0.7932(11) 2.596(2) 0.130(6) Uani 1 1 d D
H77 H -0.1573 0.7913 2.5475 0.156 Uiso 1 1 calc R
C78 C -0.199(4) 0.7745(10) 2.6431(19) 0.130(6) Uani 1 1 d D
H78 H -0.2902 0.7631 2.6317 0.156 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Mo1 S3 108.7(6) . .
O1 Mo1 S2 113.3(5) . .
S3 Mo1 S2 108.43(19) . .
O1 Mo1 S1 111.2(5) . .
S3 Mo1 S1 107.93(19) . .
S2 Mo1 S1 107.1(2) . .
O1 Mo1 Cu1 129.0(6) . .
S3 Mo1 Cu1 122.30(15) . .
S2 Mo1 Cu1 53.52(14) . .
S1 Mo1 Cu1 53.62(16) . .
O1 Mo1 Cu3 123.4(5) . .
S3 Mo1 Cu3 53.96(15) . .
S2 Mo1 Cu3 54.70(15) . .
S1 Mo1 Cu3 125.26(14) . .
Cu1 Mo1 Cu3 90.36(9) . .
O1 Mo1 Cu2 126.8(5) . .
S3 Mo1 Cu2 54.80(14) . .
S2 Mo1 Cu2 119.93(14) . .
S1 Mo1 Cu2 53.16(15) . .
Cu1 Mo1 Cu2 85.61(9) . .
Cu3 Mo1 Cu2 89.13(9) . .
O2 Mo2 S4 108.9(7) . .
O2 Mo2 S6 112.1(5) . .
S4 Mo2 S6 108.7(2) . .
O2 Mo2 S5 112.2(6) . .
S4 Mo2 S5 107.9(2) . .
S6 Mo2 S5 106.9(2) . .
O2 Mo2 Cu6 129.2(7) . .
S4 Mo2 Cu6 121.93(15) . .
S6 Mo2 Cu6 53.57(16) . .
S5 Mo2 Cu6 53.31(15) . .
O2 Mo2 Cu4 123.5(5) . .
S4 Mo2 Cu4 53.28(15) . .
S6 Mo2 Cu4 124.36(14) . .
S5 Mo2 Cu4 54.76(15) . .
Cu6 Mo2 Cu4 89.38(9) . .
O2 Mo2 Cu5 128.6(6) . .
S4 Mo2 Cu5 54.98(14) . .
S6 Mo2 Cu5 53.73(16) . .
S5 Mo2 Cu5 119.27(15) . .
Cu6 Mo2 Cu5 85.23(9) . .
Cu4 Mo2 Cu5 87.69(9) . .
N1 Cu1 S2 129.1(5) . .
N1 Cu1 S1 121.7(5) . .
S2 Cu1 S1 109.2(2) . .
N1 Cu1 Mo1 176.6(5) . .
S2 Cu1 Mo1 54.35(16) . .
S1 Cu1 Mo1 54.81(14) . .
N5 Cu2 N2 107.3(6) . .
N5 Cu2 S1 112.4(5) . .
N2 Cu2 S1 110.2(4) . .
N5 Cu2 S3 100.8(5) . .
N2 Cu2 S3 118.8(4) . .
S1 Cu2 S3 107.1(2) . .
N5 Cu2 Mo1 117.2(5) . .
N2 Cu2 Mo1 135.5(4) . .
S1 Cu2 Mo1 54.08(14) . .
S3 Cu2 Mo1 53.08(14) . .
N7 Cu3 N9 101.1(6) . .
N7 Cu3 S3 116.6(6) . .
N9 Cu3 S3 106.6(5) . .
N7 Cu3 S2 120.7(6) . .
N9 Cu3 S2 102.1(5) . .
S3 Cu3 S2 107.55(19) . .
N7 Cu3 Mo1 148.3(4) . .
N9 Cu3 Mo1 110.6(4) . .
S3 Cu3 Mo1 54.00(14) . .
S2 Cu3 Mo1 53.78(15) . .
N6 Cu4 N10 98.5(6) 1_554 .
N6 Cu4 S4 121.2(5) 1_554 .
N10 Cu4 S4 107.5(4) . .
N6 Cu4 S5 116.5(5) 1_554 .
N10 Cu4 S5 103.2(5) . .
S4 Cu4 S5 107.5(2) . .
N6 Cu4 Mo2 147.7(4) 1_554 .
N10 Cu4 Mo2 113.6(4) . .
S4 Cu4 Mo2 53.73(15) . .
S5 Cu4 Mo2 53.85(15) . .
N3 Cu5 N8 108.2(6) . 1_554
N3 Cu5 S6 115.2(5) . .
N8 Cu5 S6 112.0(5) 1_554 .
N3 Cu5 S4 115.5(5) . .
N8 Cu5 S4 99.4(4) 1_554 .
S6 Cu5 S4 105.5(2) . .
N3 Cu5 Mo2 136.6(4) . .
N8 Cu5 Mo2 114.9(4) 1_554 .
S6 Cu5 Mo2 53.05(14) . .
S4 Cu5 Mo2 52.49(14) . .
N4 Cu6 S5 127.5(5) . .
N4 Cu6 S6 123.2(5) . .
S5 Cu6 S6 109.3(2) . .
N4 Cu6 Mo2 176.9(5) . .
S5 Cu6 Mo2 54.87(17) . .
S6 Cu6 Mo2 54.41(15) . .
Cu1 S1 Cu2 107.4(2) . .
Cu1 S1 Mo1 71.57(17) . .
Cu2 S1 Mo1 72.77(17) . .
Cu1 S2 Mo1 72.13(18) . .
Cu1 S2 Cu3 112.6(2) . .
Mo1 S2 Cu3 71.52(19) . .
Cu3 S3 Mo1 72.05(18) . .
Cu3 S3 Cu2 110.5(2) . .
Mo1 S3 Cu2 72.12(17) . .
Cu4 S4 Mo2 73.00(19) . .
Cu4 S4 Cu5 109.4(2) . .
Mo2 S4 Cu5 72.53(17) . .
Cu6 S5 Mo2 71.81(18) . .
Cu6 S5 Cu4 111.1(2) . .
Mo2 S5 Cu4 71.38(19) . .
Cu6 S6 Mo2 72.02(17) . .
Cu6 S6 Cu5 106.7(2) . .
Mo2 S6 Cu5 73.22(18) . .
C1 N1 Cu1 155.7(19) . .
C2 N2 Cu2 148.1(18) . .
C3 N3 Cu5 175(2) . .
C4 N4 Cu6 160.1(19) . .
C9 N5 C5 116.0(17) . .
C9 N5 Cu2 117.9(14) . .
C5 N5 Cu2 124.6(13) . .
C13 N6 C12 116.3(14) . .
C13 N6 Cu4 120.5(13) . 1_556
C12 N6 Cu4 123.2(13) . 1_556
C19 N7 C15 115.6(15) . .
C19 N7 Cu3 125.5(14) . .
C15 N7 Cu3 118.0(13) . .
C22 N8 C23 117.0(17) . .
C22 N8 Cu5 117.1(15) . 1_556
C23 N8 Cu5 125.6(13) . 1_556
C29 N9 C25 118.1(16) . .
C29 N9 Cu3 122.6(12) . .
C25 N9 Cu3 119.3(12) . .
C32 N10 C33 112.4(17) . .
C32 N10 Cu4 127.2(12) . .
C33 N10 Cu4 120.4(13) . .
C47 N11 C43 106.4(14) . .
C47 N11 C35 110.7(16) . .
C43 N11 C35 108.4(17) . .
C47 N11 C39 109.0(15) . .
C43 N11 C39 111.4(17) . .
C35 N11 C39 110.8(16) . .
C59 N12 C51 108.7(16) . .
C59 N12 C63 109.2(17) . .
C51 N12 C63 111.9(17) . .
C59 N12 C55 110.5(16) . .
C51 N12 C55 110.1(17) . .
C63 N12 C55 106.3(15) . .
C67 N13 H13A 120.0 . .
C67 N13 H13B 120.0 . .
H13A N13 H13B 120.0 . .
C73 N14 H14A 120.1 . .
C73 N14 H14B 119.9 . .
H14A N14 H14B 120.0 . .
N1 C1 S7 176(2) . .
N2 C2 S8 162(2) . .
N3 C3 S9 170(2) . .
N4 C4 S10 172(2) . .
N5 C5 C6 126(2) . .
N5 C5 H5 116.9 . .
C6 C5 H5 117.0 . .
C5 C6 C7 116(2) . .
C5 C6 H6 121.9 . .
C7 C6 H6 122.0 . .
C8 C7 C6 116.5(16) . .
C8 C7 C10 123.9(18) . .
C6 C7 C10 119.6(19) . .
C7 C8 C9 122.0(18) . .
C7 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
N5 C9 C8 123.1(19) . .
N5 C9 H9 118.4 . .
C8 C9 H9 118.4 . .
C14 C10 C11 114.7(18) . .
C14 C10 C7 120.5(19) . .
C11 C10 C7 124.7(18) . .
C12 C11 C10 121.1(18) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.4 . .
N6 C12 C11 120.8(18) . .
N6 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
N6 C13 C14 123(2) . .
N6 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
C10 C14 C13 123(2) . .
C10 C14 H14 118.6 . .
C13 C14 H14 118.5 . .
N7 C15 C16 118.7(18) . .
N7 C15 H15 120.7 . .
C16 C15 H15 120.7 . .
C17 C16 C15 123(2) . .
C17 C16 H16 118.6 . .
C15 C16 H16 118.6 . .
C18 C17 C16 113.6(17) . .
C18 C17 C20 128.2(19) . .
C16 C17 C20 118(2) . .
C19 C18 C17 123(2) . .
C19 C18 H18 118.6 . .
C17 C18 H18 118.8 . .
C18 C19 N7 126(2) . .
C18 C19 H19 116.9 . .
N7 C19 H19 116.9 . .
C21 C20 C24 117.8(17) . .
C21 C20 C17 123.3(19) . .
C24 C20 C17 118.6(17) . .
C20 C21 C22 119(2) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.6 . .
N8 C22 C21 123(2) . .
N8 C22 H22 118.5 . .
C21 C22 H22 118.4 . .
N8 C23 C24 124(2) . .
N8 C23 H23 118.3 . .
C24 C23 H23 118.2 . .
C23 C24 C20 119.0(18) . .
C23 C24 H24 120.5 . .
C20 C24 H24 120.5 . .
C26 C25 N9 122.4(18) . .
C26 C25 H25 118.8 . .
N9 C25 H25 118.8 . .
C25 C26 C27 118.7(16) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
C28 C27 C26 119.6(15) . .
C28 C27 C30 120.2(16) . .
C26 C27 C30 120.2(14) . .
C27 C28 C29 116.6(16) . .
C27 C28 H28 121.7 . .
C29 C28 H28 121.7 . .
N9 C29 C28 124.3(16) . .
N9 C29 H29 117.8 . .
C28 C29 H29 117.9 . .
C31 C30 C34 115.1(18) . .
C31 C30 C27 122.9(15) . .
C34 C30 C27 121.8(16) . .
C30 C31 C32 120.1(19) . .
C30 C31 H31 119.9 . .
C32 C31 H31 120.0 . .
N10 C32 C31 126.4(19) . .
N10 C32 H32 116.8 . .
C31 C32 H32 116.8 . .
C34 C33 N10 125.1(19) . .
C34 C33 H33 117.5 . .
N10 C33 H33 117.5 . .
C33 C34 C30 120.9(18) . .
C33 C34 H34 119.6 . .
C30 C34 H34 119.5 . .
C36 C35 N11 116.7(18) . .
C36 C35 H35A 108.1 . .
N11 C35 H35A 108.1 . .
C36 C35 H35B 108.1 . .
N11 C35 H35B 108.2 . .
H35A C35 H35B 107.3 . .
C35 C36 C37 108.6(17) . .
C35 C36 H36A 110.0 . .
C37 C36 H36A 110.0 . .
C35 C36 H36B 110.0 . .
C37 C36 H36B 110.0 . .
H36A C36 H36B 108.3 . .
C38 C37 C36 110(2) . .
C38 C37 H37A 109.7 . .
C36 C37 H37A 109.7 . .
C38 C37 H37B 109.8 . .
C36 C37 H37B 109.8 . .
H37A C37 H37B 108.2 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.4 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 N11 113.1(17) . .
C40 C39 H39A 109.0 . .
N11 C39 H39A 109.0 . .
C40 C39 H39B 109.0 . .
N11 C39 H39B 108.9 . .
H39A C39 H39B 107.8 . .
C39 C40 C41 105.2(19) . .
C39 C40 H40A 110.7 . .
C41 C40 H40A 110.7 . .
C39 C40 H40B 110.7 . .
C41 C40 H40B 110.7 . .
H40A C40 H40B 108.8 . .
C40 C41 C42 104(2) . .
C40 C41 H41A 111.0 . .
C42 C41 H41A 111.0 . .
C40 C41 H41B 111.0 . .
C42 C41 H41B 111.0 . .
H41A C41 H41B 109.0 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 N11 116.7(17) . .
C44 C43 H43A 108.2 . .
N11 C43 H43A 108.2 . .
C44 C43 H43B 108.0 . .
N11 C43 H43B 108.0 . .
H43A C43 H43B 107.3 . .
C45 C44 C43 109(2) . .
C45 C44 H44A 110.0 . .
C43 C44 H44A 110.1 . .
C45 C44 H44B 110.0 . .
C43 C44 H44B 109.9 . .
H44A C44 H44B 108.3 . .
C44 C45 C46 114(2) . .
C44 C45 H45A 108.9 . .
C46 C45 H45A 108.9 . .
C44 C45 H45B 108.9 . .
C46 C45 H45B 108.9 . .
H45A C45 H45B 107.7 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N11 C47 C48 113.9(18) . .
N11 C47 H47A 108.7 . .
C48 C47 H47A 108.7 . .
N11 C47 H47B 108.8 . .
C48 C47 H47B 108.8 . .
H47A C47 H47B 107.6 . .
C47 C48 C49 105.3(19) . .
C47 C48 H48A 110.6 . .
C49 C48 H48A 110.6 . .
C47 C48 H48B 110.8 . .
C49 C48 H48B 110.7 . .
H48A C48 H48B 108.8 . .
C50 C49 C48 109(2) . .
C50 C49 H49A 110.0 . .
C48 C49 H49A 110.0 . .
C50 C49 H49B 109.9 . .
C48 C49 H49B 109.9 . .
H49A C49 H49B 108.3 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.4 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.4 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 N12 114.5(18) . .
C52 C51 H51A 108.7 . .
N12 C51 H51A 108.6 . .
C52 C51 H51B 108.7 . .
N12 C51 H51B 108.7 . .
H51A C51 H51B 107.6 . .
C51 C52 C53 109(2) . .
C51 C52 H52A 109.9 . .
C53 C52 H52A 109.9 . .
C51 C52 H52B 110.0 . .
C53 C52 H52B 110.0 . .
H52A C52 H52B 108.3 . .
C52 C53 C54 111(3) . .
C52 C53 H53A 109.4 . .
C54 C53 H53A 109.3 . .
C52 C53 H53B 109.5 . .
C54 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
C53 C54 H54A 109.4 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.4 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 N12 113.8(19) . .
C56 C55 H55A 108.7 . .
N12 C55 H55A 108.8 . .
C56 C55 H55B 108.8 . .
N12 C55 H55B 108.8 . .
H55A C55 H55B 107.7 . .
C55 C56 C57 105(2) . .
C55 C56 H56A 110.7 . .
C57 C56 H56A 110.7 . .
C55 C56 H56B 110.7 . .
C57 C56 H56B 110.7 . .
H56A C56 H56B 108.8 . .
C58 C57 C56 108(2) . .
C58 C57 H57A 110.0 . .
C56 C57 H57A 110.0 . .
C58 C57 H57B 110.2 . .
C56 C57 H57B 110.1 . .
H57A C57 H57B 108.4 . .
C57 C58 H58A 109.6 . .
C57 C58 H58B 109.3 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N12 C59 C60 119.0(19) . .
N12 C59 H59A 107.5 . .
C60 C59 H59A 107.5 . .
N12 C59 H59B 107.6 . .
C60 C59 H59B 107.6 . .
H59A C59 H59B 107.0 . .
C59 C60 C61 113(2) . .
C59 C60 H60A 108.9 . .
C61 C60 H60A 109.0 . .
C59 C60 H60B 108.9 . .
C61 C60 H60B 108.8 . .
H60A C60 H60B 107.7 . .
C62 C61 C60 114(3) . .
C62 C61 H61A 108.7 . .
C60 C61 H61A 108.6 . .
C62 C61 H61B 108.7 . .
C60 C61 H61B 108.7 . .
H61A C61 H61B 107.6 . .
C61 C62 H62A 109.4 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N12 C63 C64 117.1(18) . .
N12 C63 H63A 108.0 . .
C64 C63 H63A 107.9 . .
N12 C63 H63B 108.1 . .
C64 C63 H63B 108.1 . .
H63A C63 H63B 107.3 . .
C65 C64 C63 106(2) . .
C65 C64 H64A 110.5 . .
C63 C64 H64A 110.5 . .
C65 C64 H64B 110.5 . .
C63 C64 H64B 110.3 . .
H64A C64 H64B 108.6 . .
C66 C65 C64 109(3) . .
C66 C65 H65A 109.9 . .
C64 C65 H65A 109.9 . .
C66 C65 H65B 110.1 . .
C64 C65 H65B 109.9 . .
H65A C65 H65B 108.3 . .
C65 C66 H66A 109.00 . .
C65 C66 H66B 110.00 . .
H66A C66 H66B 109.00 . .
C65 C66 H66C 110.00 . .
H66A C66 H66C 109.00 . .
H66B C66 H66C 110.00 . .
C68 C67 C72 123(4) . .
C68 C67 N13 117(3) . .
C72 C67 N13 119(3) . .
C69 C68 C67 108(4) . .
C69 C68 H68 126.2 . .
C67 C68 H68 126.0 . .
C68 C69 C70 129(4) . .
C68 C69 H69 115.5 . .
C70 C69 H69 115.7 . .
C69 C70 C71 123(4) . .
C69 C70 H70 118.5 . .
C71 C70 H70 118.5 . .
C70 C71 C72 107(4) . .
C70 C71 H71 126.2 . .
C72 C71 H71 126.3 . .
C71 C72 C67 129(4) . .
C71 C72 H72 115.6 . .
C67 C72 H72 115.7 . .
C78 C73 C74 134(4) . .
C78 C73 N14 104(3) . .
C74 C73 N14 121(3) . .
C73 C74 C75 103(4) . .
C73 C74 H74 128.6 . .
C75 C74 H74 128.7 . .
C76 C75 C74 139(4) . .
C76 C75 H75 110.6 . .
C74 C75 H75 110.6 . .
C75 C76 C77 103(4) . .
C75 C76 H76 128.5 . .
C77 C76 H76 128.6 . .
C78 C77 C76 134(4) . .
C78 C77 H77 113.2 . .
C76 C77 H77 113.0 . .
C73 C78 C77 107(4) . .
C73 C78 H78 126.5 . .
C77 C78 H78 126.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.684(10) .
Mo1 S3 2.259(6) .
Mo1 S2 2.260(6) .
Mo1 S1 2.280(5) .
Mo1 Cu1 2.647(3) .
Mo1 Cu3 2.657(3) .
Mo1 Cu2 2.689(3) .
Mo2 O2 1.702(12) .
Mo2 S4 2.244(6) .
Mo2 S6 2.253(5) .
Mo2 S5 2.269(6) .
Mo2 Cu6 2.635(3) .
Mo2 Cu4 2.662(3) .
Mo2 Cu5 2.699(3) .
Cu1 N1 2.028(13) .
Cu1 S2 2.236(6) .
Cu1 S1 2.246(6) .
Cu2 N5 2.113(15) .
Cu2 N2 2.139(14) .
Cu2 S1 2.253(6) .
Cu2 S3 2.309(6) .
Cu3 N7 1.998(15) .
Cu3 N9 2.144(15) .
Cu3 S3 2.258(6) .
Cu3 S2 2.286(6) .
Cu4 N6 1.982(13) 1_554
Cu4 N10 2.088(16) .
Cu4 S4 2.231(6) .
Cu4 S5 2.295(6) .
Cu5 N3 2.085(13) .
Cu5 N8 2.120(14) 1_554
Cu5 S6 2.273(6) .
Cu5 S4 2.317(6) .
Cu6 N4 1.990(12) .
Cu6 S5 2.224(6) .
Cu6 S6 2.229(6) .
S7 C1 1.710(9) .
S8 C2 1.714(9) .
S9 C3 1.71(2) .
S10 C4 1.709(9) .
N1 C1 0.94(2) .
N2 C2 0.936(9) .
N3 C3 0.90(2) .
N4 C4 0.960(19) .
N5 C9 1.32(3) .
N5 C5 1.36(3) .
N6 C13 1.32(2) .
N6 C12 1.39(2) .
N6 Cu4 1.982(13) 1_556
N7 C19 1.33(3) .
N7 C15 1.36(3) .
N8 C22 1.33(3) .
N8 C23 1.33(3) .
N8 Cu5 2.120(14) 1_556
N9 C29 1.32(2) .
N9 C25 1.37(2) .
N10 C32 1.28(3) .
N10 C33 1.37(2) .
N11 C47 1.53(3) .
N11 C43 1.53(2) .
N11 C35 1.54(3) .
N11 C39 1.57(2) .
N12 C59 1.51(3) .
N12 C51 1.51(3) .
N12 C63 1.53(3) .
N12 C55 1.56(3) .
N13 C67 1.45(3) .
N13 H13A 0.8800 .
N13 H13B 0.8800 .
N14 C73 1.45(3) .
N14 H14A 0.8800 .
N14 H14B 0.8800 .
C5 C6 1.37(3) .
C5 H5 0.9500 .
C6 C7 1.45(3) .
C6 H6 0.9500 .
C7 C8 1.36(3) .
C7 C10 1.48(2) .
C8 C9 1.37(3) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C14 1.35(3) .
C10 C11 1.41(3) .
C11 C12 1.40(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.37(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.43(3) .
C15 H15 0.9500 .
C16 C17 1.38(3) .
C16 H16 0.9500 .
C17 C18 1.36(3) .
C17 C20 1.47(2) .
C18 C19 1.32(2) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.34(3) .
C20 C24 1.42(3) .
C21 C22 1.41(3) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.36(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.37(2) .
C25 H25 0.9500 .
C26 C27 1.42(3) .
C26 H26 0.9500 .
C27 C28 1.40(2) .
C27 C30 1.51(2) .
C28 C29 1.41(2) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.35(2) .
C30 C34 1.37(3) .
C31 C32 1.40(3) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.35(3) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.46(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.57(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.53(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.50(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.56(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.61(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.52(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.46(3) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.56(3) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.54(3) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.56(3) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.54(3) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.50(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.52(4) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.60(4) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.54(3) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.56(4) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.54(3) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.52(3) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.54(4) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.45(4) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.57(3) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.54(3) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.44(4) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.98000 .
C66 H66B 0.98000 .
C66 H66C 0.98000 .
C67 C68 1.38(4) .
C67 C72 1.38(5) .
C68 C69 1.38(5) .
C68 H68 0.9500 .
C69 C70 1.37(5) .
C69 H69 0.9500 .
C70 C71 1.37(5) .
C70 H70 0.9500 .
C71 C72 1.37(5) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C78 1.38(5) .
C73 C74 1.37(5) .
C74 C75 1.37(5) .
C74 H74 0.9500 .
C75 C76 1.38(5) .
C75 H75 0.9500 .
C76 C77 1.37(6) .
C76 H76 0.9500 .
C77 C78 1.38(5) .
C77 H77 0.9500 .
C78 H78 0.9500 .
