#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:22:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179627 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/91/4509124.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_4509124
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         'C26 H20 Cu3 Mo N6 O 4, 3 (C6 H7 N)'
_chemical_formula_sum            'C44 H41 Cu3 Mo N9 O S4'
_chemical_formula_weight         1126.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.510(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9998(17)
_cell_length_b                   27.294(3)
_cell_length_c                   17.664(3)
_cell_measurement_reflns_used    11796
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4740.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.938
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43916
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_T_max  0.6609
_exptl_absorpt_correction_T_min  0.4103
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         10189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0947
_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)+(0.0466P)²+41.2484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                9726
_reflns_number_total             10189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800896ksup1.cif
_cod_data_source_block           (MoOS3Cu3(NCS)(4,4'-bipy)2.5).3(ani)
_cod_original_cell_volume        4740.3(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4509124
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.01573(6) 0.36444(2) 0.85121(3) 0.02433(15) Uani 1 1 d .
Cu1 Cu 0.24595(9) 0.40784(3) 0.82374(5) 0.0274(2) Uani 1 1 d .
Cu2 Cu -0.11531(9) 0.45045(3) 0.81947(5) 0.0280(2) Uani 1 1 d .
Cu3 Cu -0.05419(9) 0.34212(3) 0.70163(5) 0.0282(2) Uani 1 1 d .
S1 S 0.15600(18) 0.33358(7) 0.77583(10) 0.0289(4) Uani 1 1 d .
S2 S -0.19222(17) 0.37502(7) 0.77712(10) 0.0295(4) Uani 1 1 d .
S3 S 0.09444(18) 0.43950(6) 0.89394(10) 0.0268(3) Uani 1 1 d .
S4 S 0.4187(3) 0.52101(13) 0.6617(2) 0.0731(10) Uani 1 1 d .
O1 O 0.0071(6) 0.3267(2) 0.9278(3) 0.0413(13) Uani 1 1 d .
N1 N -0.2474(6) 0.4759(2) 0.8868(3) 0.0284(12) Uani 1 1 d .
N2 N -0.1560(6) 0.2815(2) 0.6495(3) 0.0290(12) Uani 1 1 d .
N3 N -0.5876(6) 0.1168(2) 0.4085(3) 0.0282(12) Uani 1 1 d .
N4 N -0.1001(6) 0.4951(2) 0.7289(4) 0.0300(13) Uani 1 1 d .
N5 N 0.0321(6) 0.6189(2) 0.3962(3) 0.0303(13) Uani 1 1 d .
N6 N 0.3245(7) 0.4514(3) 0.7558(4) 0.0387(15) Uani 1 1 d .
N7 N -0.0562(14) 0.7805(5) 0.1486(8) 0.0933(17) Uani 1 1 d .
H7A H -0.1272 0.7932 0.1644 0.112 Uiso 1 1 calc R
H7B H -0.0677 0.7576 0.1129 0.112 Uiso 1 1 calc R
N8 N 0.0854(13) 0.3997(6) 0.0885(8) 0.099(2) Uani 1 1 d .
H8A H 0.0623 0.4289 0.1025 0.119 Uiso 1 1 calc R
H8B H 0.0534 0.3889 0.0417 0.119 Uiso 1 1 calc R
N9 N 0.2152(19) 0.1883(7) 0.0350(11) 0.140(3) Uani 1 1 d .
H9A H 0.1710 0.1891 0.0738 0.168 Uiso 1 1 calc R
H9B H 0.1829 0.2041 -0.0078 0.168 Uiso 1 1 calc R
C1 C 0.3631(8) 0.4797(4) 0.7168(5) 0.0414(19) Uani 1 1 d .
C2 C -0.2309(8) 0.4625(4) 0.9602(5) 0.0396(19) Uani 1 1 d .
H2 H -0.1491 0.4461 0.9821 0.048 Uiso 1 1 calc R
C3 C -0.3271(8) 0.4711(3) 1.0072(4) 0.0395(19) Uani 1 1 d .
H3 H -0.3107 0.4607 1.0594 0.047 Uiso 1 1 calc R
C4 C -0.4469(7) 0.4952(3) 0.9762(4) 0.0266(14) Uani 1 1 d .
C5 C -0.4617(9) 0.5094(4) 0.9005(5) 0.042(2) Uani 1 1 d .
H5 H -0.5417 0.5261 0.8767 0.051 Uiso 1 1 calc R
C6 C -0.3605(9) 0.4994(4) 0.8587(5) 0.0414(19) Uani 1 1 d .
H6 H -0.3734 0.5101 0.8067 0.050 Uiso 1 1 calc R
C7 C -0.2881(9) 0.2750(4) 0.6529(5) 0.046(2) Uani 1 1 d .
H7 H -0.3278 0.2949 0.6871 0.055 Uiso 1 1 calc R
C8 C -0.3680(8) 0.2407(3) 0.6089(6) 0.046(2) Uani 1 1 d .
H8 H -0.4611 0.2375 0.6130 0.055 Uiso 1 1 calc R
C9 C -0.3143(7) 0.2109(3) 0.5591(5) 0.0311(15) Uani 1 1 d .
C10 C -0.1761(8) 0.2164(3) 0.5568(5) 0.0364(17) Uani 1 1 d .
H10 H -0.1336 0.1963 0.5241 0.044 Uiso 1 1 calc R
C11 C -0.1031(8) 0.2514(3) 0.6029(5) 0.0352(16) Uani 1 1 d .
H11 H -0.0089 0.2545 0.6015 0.042 Uiso 1 1 calc R
C12 C -0.4029(7) 0.1760(3) 0.5076(4) 0.0292(15) Uani 1 1 d .
C13 C -0.3824(8) 0.1645(3) 0.4347(5) 0.0342(16) Uani 1 1 d .
H13 H -0.3044 0.1765 0.4172 0.041 Uiso 1 1 calc R
C14 C -0.4755(8) 0.1353(3) 0.3868(5) 0.0355(17) Uani 1 1 d .
H14 H -0.4594 0.1280 0.3366 0.043 Uiso 1 1 calc R
C15 C -0.6020(7) 0.1257(3) 0.4802(4) 0.0312(15) Uani 1 1 d .
H15 H -0.6777 0.1114 0.4975 0.037 Uiso 1 1 calc R
C16 C -0.5148(8) 0.1542(3) 0.5313(4) 0.0335(16) Uani 1 1 d .
H16 H -0.5304 0.1589 0.5823 0.040 Uiso 1 1 calc R
C17 C -0.1965(8) 0.4987(4) 0.6660(5) 0.0397(19) Uani 1 1 d .
H17 H -0.2815 0.4833 0.6663 0.048 Uiso 1 1 calc R
C18 C -0.1787(9) 0.5242(4) 0.5996(5) 0.0413(19) Uani 1 1 d .
H18 H -0.2514 0.5268 0.5569 0.050 Uiso 1 1 calc R
C19 C -0.0534(7) 0.5458(3) 0.5968(4) 0.0286(14) Uani 1 1 d .
C20 C 0.0451(8) 0.5424(3) 0.6635(4) 0.0350(17) Uani 1 1 d .
H20 H 0.1312 0.5575 0.6654 0.042 Uiso 1 1 calc R
C21 C 0.0183(8) 0.5173(3) 0.7266(5) 0.0332(16) Uani 1 1 d .
H21 H 0.0878 0.5157 0.7711 0.040 Uiso 1 1 calc R
C22 C -0.0253(7) 0.5710(3) 0.5276(4) 0.0288(14) Uani 1 1 d .
C23 C -0.0985(8) 0.5613(3) 0.4554(5) 0.0396(18) Uani 1 1 d .
H23 H -0.1705 0.5381 0.4489 0.048 Uiso 1 1 calc R
C24 C -0.0662(8) 0.5858(3) 0.3920(4) 0.0364(17) Uani 1 1 d .
H24 H -0.1176 0.5783 0.3427 0.044 Uiso 1 1 calc R
C25 C 0.1024(10) 0.6288(4) 0.4677(5) 0.052(2) Uani 1 1 d .
H25 H 0.1706 0.6534 0.4732 0.062 Uiso 1 1 calc R
C26 C 0.0800(11) 0.6050(4) 0.5325(5) 0.055(3) Uani 1 1 d .
H26 H 0.1363 0.6116 0.5808 0.066 Uiso 1 1 calc R
C27 C 0.0691(18) 0.7961(6) 0.1787(10) 0.0933(17) Uani 1 1 d .
C28 C 0.0884(17) 0.8307(6) 0.2326(10) 0.0933(17) Uani 1 1 d .
H28 H 0.0150 0.8406 0.2565 0.112 Uiso 1 1 calc R
C29 C 0.2187(17) 0.8530(6) 0.2547(10) 0.0933(17) Uani 1 1 d .
H29 H 0.2363 0.8768 0.2946 0.112 Uiso 1 1 calc R
C30 C 0.3198(18) 0.8374(6) 0.2138(10) 0.0933(17) Uani 1 1 d .
H30 H 0.4075 0.8521 0.2242 0.112 Uiso 1 1 calc R
C31 C 0.2934(17) 0.8024(6) 0.1605(10) 0.0933(17) Uani 1 1 d .
H31 H 0.3647 0.7923 0.1352 0.112 Uiso 1 1 calc R
C32 C 0.1720(17) 0.7808(6) 0.1408(10) 0.0933(17) Uani 1 1 d .
H32 H 0.1568 0.7559 0.1025 0.112 Uiso 1 1 calc R
C33 C 0.1654(17) 0.3728(8) 0.1359(10) 0.099(2) Uani 1 1 d .
C34 C 0.2184(16) 0.3886(8) 0.2106(9) 0.099(2) Uani 1 1 d .
H34 H 0.1997 0.4207 0.2268 0.119 Uiso 1 1 calc R
C35 C 0.2944(17) 0.3586(7) 0.2581(10) 0.099(2) Uani 1 1 d .
H35 H 0.3353 0.3705 0.3074 0.119 Uiso 1 1 calc R
C36 C 0.3171(17) 0.3121(7) 0.2408(10) 0.099(2) Uani 1 1 d .
H36 H 0.3693 0.2913 0.2780 0.119 Uiso 1 1 calc R
C37 C 0.2668(16) 0.2954(8) 0.1719(10) 0.099(2) Uani 1 1 d .
H37 H 0.2842 0.2623 0.1603 0.119 Uiso 1 1 calc R
C38 C 0.1887(17) 0.3240(7) 0.1146(10) 0.099(2) Uani 1 1 d .
H38 H 0.1536 0.3115 0.0648 0.119 Uiso 1 1 calc R
C39 C 0.335(3) 0.1622(10) 0.0414(15) 0.140(3) Uani 1 1 d .
C40 C 0.392(2) 0.1373(9) 0.1028(15) 0.140(3) Uani 1 1 d .
H40 H 0.3507 0.1402 0.1469 0.168 Uiso 1 1 calc R
C41 C 0.497(3) 0.1098(9) 0.1096(15) 0.140(3) Uani 1 1 d .
H41 H 0.5371 0.0965 0.1580 0.168 Uiso 1 1 calc R
C42 C 0.548(2) 0.1002(10) 0.0451(14) 0.140(3) Uani 1 1 d .
H42 H 0.6135 0.0752 0.0443 0.168 Uiso 1 1 calc R
C43 C 0.500(2) 0.1281(10) -0.0187(15) 0.140(3) Uani 1 1 d .
H43 H 0.5461 0.1253 -0.0611 0.168 Uiso 1 1 calc R
C44 C 0.397(2) 0.1584(10) -0.0257(14) 0.140(3) Uani 1 1 d .
H44 H 0.3648 0.1763 -0.0715 0.168 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'
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'
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'
O O 0.0106 0.0060 '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 S2 111.0(2) . .
O1 Mo1 S1 111.4(2) . .
S2 Mo1 S1 108.03(7) . .
O1 Mo1 S3 110.1(2) . .
S2 Mo1 S3 107.62(7) . .
S1 Mo1 S3 108.43(7) . .
O1 Mo1 Cu3 126.8(2) . .
S2 Mo1 Cu3 53.96(5) . .
S1 Mo1 Cu3 54.09(5) . .
S3 Mo1 Cu3 123.02(5) . .
O1 Mo1 Cu2 126.5(2) . .
S2 Mo1 Cu2 53.75(5) . .
S1 Mo1 Cu2 122.07(6) . .
S3 Mo1 Cu2 53.87(5) . .
Cu3 Mo1 Cu2 87.90(3) . .
O1 Mo1 Cu1 124.8(2) . .
S2 Mo1 Cu1 124.14(6) . .
S1 Mo1 Cu1 54.55(5) . .
S3 Mo1 Cu1 53.97(5) . .
Cu3 Mo1 Cu1 90.01(3) . .
Cu2 Mo1 Cu1 88.78(3) . .
N6 Cu1 N3 105.9(3) . 4_666
N6 Cu1 S3 118.8(2) . .
N3 Cu1 S3 104.30(17) 4_666 .
N6 Cu1 S1 118.8(2) . .
N3 Cu1 S1 100.47(18) 4_666 .
S3 Cu1 S1 106.05(7) . .
N6 Cu1 Mo1 145.7(2) . .
N3 Cu1 Mo1 108.40(17) 4_666 .
S3 Cu1 Mo1 53.25(5) . .
S1 Cu1 Mo1 52.88(5) . .
N4 Cu2 N1 113.6(3) . .
N4 Cu2 S2 110.62(19) . .
N1 Cu2 S2 106.36(18) . .
N4 Cu2 S3 109.75(19) . .
N1 Cu2 S3 109.32(18) . .
S2 Cu2 S3 106.90(7) . .
N4 Cu2 Mo1 125.48(18) . .
N1 Cu2 Mo1 120.88(18) . .
S2 Cu2 Mo1 53.36(5) . .
S3 Cu2 Mo1 53.54(5) . .
N2 Cu3 N5 99.1(2) . 3_566
N2 Cu3 S2 105.97(17) . .
N5 Cu3 S2 117.1(2) 3_566 .
N2 Cu3 S1 120.13(19) . .
N5 Cu3 S1 107.73(19) 3_566 .
S2 Cu3 S1 107.36(7) . .
N2 Cu3 Mo1 129.79(18) . .
N5 Cu3 Mo1 131.09(18) 3_566 .
S2 Cu3 Mo1 53.70(5) . .
S1 Cu3 Mo1 53.68(5) . .
Mo1 S1 Cu3 72.23(6) . .
Mo1 S1 Cu1 72.57(6) . .
Cu3 S1 Cu1 112.17(8) . .
Mo1 S2 Cu3 72.34(6) . .
Mo1 S2 Cu2 72.89(6) . .
Cu3 S2 Cu2 110.21(8) . .
Mo1 S3 Cu2 72.59(6) . .
Mo1 S3 Cu1 72.78(6) . .
Cu2 S3 Cu1 111.46(8) . .
C6 N1 C2 116.6(6) . .
C6 N1 Cu2 123.0(5) . .
C2 N1 Cu2 119.6(5) . .
C11 N2 C7 116.8(7) . .
C11 N2 Cu3 123.1(5) . .
C7 N2 Cu3 119.5(5) . .
C15 N3 C14 116.5(6) . .
C15 N3 Cu1 121.5(5) . 4_465
C14 N3 Cu1 120.1(5) . 4_465
C17 N4 C21 116.7(6) . .
C17 N4 Cu2 123.4(5) . .
C21 N4 Cu2 119.2(5) . .
C24 N5 C25 116.1(7) . .
C24 N5 Cu3 119.5(5) . 3_566
C25 N5 Cu3 123.9(6) . 3_566
C1 N6 Cu1 174.6(8) . .
C27 N7 H7A 120.0 . .
C27 N7 H7B 120.0 . .
H7A N7 H7B 120.0 . .
C33 N8 H8A 120.0 . .
C33 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
C39 N9 H9A 120.0 . .
C39 N9 H9B 120.0 . .
H9A N9 H9B 120.0 . .
N6 C1 S4 179.2(10) . .
N1 C2 C3 123.7(7) . .
N1 C2 H2 118.1 . .
C3 C2 H2 118.1 . .
C4 C3 C2 118.8(7) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C5 C4 C3 116.7(6) . .
C5 C4 C4 122.4(8) . 3_467
C3 C4 C4 120.9(8) . 3_467
C4 C5 C6 120.2(7) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
N1 C6 C5 123.8(7) . .
N1 C6 H6 118.1 . .
C5 C6 H6 118.1 . .
N2 C7 C8 122.5(7) . .
N2 C7 H7 118.8 . .
C8 C7 H7 118.8 . .
C7 C8 C9 120.6(7) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C8 C9 C10 117.3(7) . .
C8 C9 C12 120.6(7) . .
C10 C9 C12 122.0(7) . .
C11 C10 C9 118.5(7) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
N2 C11 C10 124.3(7) . .
N2 C11 H11 117.9 . .
C10 C11 H11 117.9 . .
C13 C12 C16 116.5(7) . .
C13 C12 C9 122.9(7) . .
C16 C12 C9 120.6(6) . .
C12 C13 C14 120.3(7) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
N3 C14 C13 122.7(7) . .
N3 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
N3 C15 C16 124.4(7) . .
N3 C15 H15 117.8 . .
C16 C15 H15 117.8 . .
C15 C16 C12 119.4(7) . .
C15 C16 H16 120.3 . .
C12 C16 H16 120.3 . .
N4 C17 C18 123.4(7) . .
N4 C17 H17 118.3 . .
C18 C17 H17 118.3 . .
C19 C18 C17 119.4(7) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 116.3(7) . .
C18 C19 C22 122.4(7) . .
C20 C19 C22 121.2(7) . .
C21 C20 C19 120.4(7) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
N4 C21 C20 123.7(7) . .
N4 C21 H21 118.2 . .
C20 C21 H21 118.2 . .
C23 C22 C26 117.0(7) . .
C23 C22 C19 121.9(7) . .
C26 C22 C19 121.1(7) . .
C22 C23 C24 119.4(7) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
N5 C24 C23 124.1(7) . .
N5 C24 H24 118.0 . .
C23 C24 H24 118.0 . .
N5 C25 C26 123.3(8) . .
N5 C25 H25 118.4 . .
C26 C25 H25 118.4 . .
C25 C26 C22 120.0(8) . .
C25 C26 H26 120.0 . .
C22 C26 H26 120.0 . .
C28 C27 N7 120.9(16) . .
C28 C27 C32 122.3(18) . .
N7 C27 C32 115.8(17) . .
C27 C28 C29 120.3(17) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C30 C29 C28 115.8(17) . .
C30 C29 H29 122.1 . .
C28 C29 H29 122.1 . .
C31 C30 C29 120.6(18) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C32 123.7(17) . .
C30 C31 H31 118.2 . .
C32 C31 H31 118.2 . .
C31 C32 C27 117.2(18) . .
C31 C32 H32 121.4 . .
C27 C32 H32 121.4 . .
N8 C33 C34 122(2) . .
N8 C33 C38 118.6(17) . .
C34 C33 C38 119.3(19) . .
C35 C34 C33 119(2) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C34 C35 C36 123.4(19) . .
C34 C35 H35 118.3 . .
C36 C35 H35 118.3 . .
C37 C36 C35 119(2) . .
C37 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
C36 C37 C38 123(2) . .
C36 C37 H37 118.5 . .
C38 C37 H37 118.5 . .
C37 C38 C33 115.5(17) . .
C37 C38 H38 122.2 . .
C33 C38 H38 122.2 . .
C40 C39 N9 125(2) . .
C40 C39 C44 117(3) . .
N9 C39 C44 118(2) . .
C41 C40 C39 127(3) . .
C41 C40 H40 116.4 . .
C39 C40 H40 116.4 . .
C40 C41 C42 118(3) . .
C40 C41 H41 121.2 . .
C42 C41 H41 121.2 . .
C41 C42 C43 117(3) . .
C41 C42 H42 121.4 . .
C43 C42 H42 121.4 . .
C44 C43 C42 125(3) . .
C44 C43 H43 117.5 . .
C42 C43 H43 117.5 . .
C43 C44 C39 115(3) . .
C43 C44 H44 122.6 . .
C39 C44 H44 122.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.715(5) .
Mo1 S2 2.2645(19) .
Mo1 S1 2.2651(18) .
Mo1 S3 2.2736(18) .
Mo1 Cu3 2.6772(11) .
Mo1 Cu2 2.6972(11) .
Mo1 Cu1 2.7103(11) .
Cu1 N6 1.953(7) .
Cu1 N3 2.134(6) 4_666
Cu1 S3 2.2945(19) .
Cu1 S1 2.314(2) .
Cu2 N4 2.038(6) .
Cu2 N1 2.053(6) .
Cu2 S2 2.276(2) .
Cu2 S3 2.2831(19) .
Cu3 N2 2.070(6) .
Cu3 N5 2.075(6) 3_566
Cu3 S2 2.2719(19) .
Cu3 S1 2.277(2) .
S4 C1 1.650(9) .
N1 C6 1.317(10) .
N1 C2 1.328(10) .
N2 C11 1.338(10) .
N2 C7 1.345(10) .
N3 C15 1.322(9) .
N3 C14 1.347(10) .
N3 Cu1 2.134(6) 4_465
N4 C17 1.335(10) .
N4 C21 1.337(10) .
N5 C24 1.328(10) .
N5 C25 1.356(10) .
N5 Cu3 2.075(6) 3_566
N6 C1 1.149(11) .
N7 C27 1.34(2) .
N7 H7A 0.8800 .
N7 H7B 0.8800 .
N8 C33 1.28(2) .
N8 H8A 0.8800 .
N8 H8B 0.8800 .
N9 C39 1.38(3) .
N9 H9A 0.8800 .
N9 H9B 0.8800 .
C2 C3 1.401(10) .
C2 H2 0.9500 .
C3 C4 1.388(10) .
C3 H3 0.9500 .
C4 C5 1.375(11) .
C4 C4 1.493(13) 3_467
C5 C6 1.384(11) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.376(11) .
C7 H7 0.9500 .
C8 C9 1.378(11) .
C8 H8 0.9500 .
C9 C10 1.398(10) .
C9 C12 1.491(10) .
C10 C11 1.377(11) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.376(10) .
C12 C16 1.398(10) .
C13 C14 1.390(10) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.377(10) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.403(11) .
C17 H17 0.9500 .
C18 C19 1.392(11) .
C18 H18 0.9500 .
C19 C20 1.394(10) .
C19 C22 1.474(10) .
C20 C21 1.376(11) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.376(10) .
C22 C26 1.393(11) .
C23 C24 1.391(11) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.370(13) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.33(2) .
C27 C32 1.39(2) .
C28 C29 1.43(2) .
C28 H28 0.9500 .
C29 C30 1.41(2) .
C29 H29 0.9500 .
C30 C31 1.33(2) .
C30 H30 0.9500 .
C31 C32 1.34(2) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.40(2) .
C33 C38 1.41(3) .
C34 C35 1.31(2) .
C34 H34 0.9500 .
C35 C36 1.33(2) .
C35 H35 0.9500 .
C36 C37 1.31(2) .
C36 H36 0.9500 .
C37 C38 1.40(2) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.32(3) .
C39 C44 1.44(3) .
C40 C41 1.27(3) .
C40 H40 0.9500 .
C41 C42 1.36(3) .
C41 H41 0.9500 .
C42 C43 1.37(3) .
C42 H42 0.9500 .
C43 C44 1.32(3) .
C43 H43 0.9500 .
C44 H44 0.9500 .
