#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:12:01 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179561 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503079.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_4503079
loop_
_publ_author_name
'Zhang, Wen-Hua'
'Song, Ying-Lin'
'Zhang, Yong'
'Lang, Jian-Ping'
_publ_section_title
;
 Binuclear Cluster-to-Cluster-Based Supramolecular Compounds: Design,
 Assembly, and Enhanced Third-Order Nonlinear Optical Performances of
 {[Et4N]2[MoOS3Cu2(μ-CN)]2·2aniline}nand
 {[Et4N]4[MoOS3Cu3CN(μ′-CN)]2(μ-CN)2}n
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              253
_journal_paper_doi               10.1021/cg070235n
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C3 Cu3 Mo N3 O S3, 2(C8 H20 N)'
_chemical_formula_sum            'C19 H40 Cu3 Mo N5 O S3'
_chemical_formula_weight         737.30
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.014(3)
_cell_length_b                   11.566(2)
_cell_length_c                   16.186(3)
_cell_measurement_reflns_used    10261
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2913.8(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Shelxl-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(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27703
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.815
_exptl_absorpt_correction_T_max  0.7550
_exptl_absorpt_correction_T_min  0.5396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+13.4291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                4443
_reflns_number_total             5306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070235n-file004.cif
_cod_data_source_block           tmp
_cod_original_cell_volume        2913.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4503079
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.25416(5) 0.84352(6) 0.03859(4) 0.0318(2) Uani 1 1 d . . .
Cu1 Cu 0.11021(7) 0.87989(9) -0.08898(6) 0.0350(3) Uani 1 1 d . . .
Cu2 Cu 0.14549(7) 0.84846(9) 0.15039(6) 0.0342(3) Uani 1 1 d . . .
Cu3 Cu 0.27776(7) 1.06539(10) 0.07474(7) 0.0413(3) Uani 1 1 d . . .
S1 S 0.23620(14) 0.99140(19) -0.05554(13) 0.0369(5) Uani 1 1 d . . .
S2 S 0.13023(14) 0.74838(19) 0.02252(13) 0.0347(5) Uani 1 1 d . . .
S3 S 0.28483(14) 0.9243(2) 0.16985(13) 0.0399(5) Uani 1 1 d . . .
O1 O 0.3354(4) 0.7536(6) 0.0271(4) 0.0480(16) Uani 1 1 d . . .
N1 N -0.0541(5) 1.0268(6) -0.1238(4) 0.0367(17) Uani 1 1 d . . .
N2 N 0.1268(5) 0.7132(7) 0.3090(5) 0.0407(18) Uani 1 1 d . . .
N3 N 0.3228(6) 1.2221(10) 0.1047(7) 0.070(3) Uani 1 1 d . . .
N4 N 0.1342(5) 1.3723(7) -0.1210(5) 0.0424(19) Uani 1 1 d . . .
N5 N 0.4127(4) 0.5880(6) 0.2801(5) 0.0392(17) Uani 1 1 d . . .
C1 C 0.0053(5) 0.9709(7) -0.1093(4) 0.0268(17) Uani 1 1 d . . .
C2 C 0.1343(5) 0.7619(7) 0.2495(5) 0.0340(19) Uani 1 1 d . . .
C3 C 0.3513(8) 1.3042(11) 0.1139(9) 0.071(4) Uani 1 1 d . . .
C4 C 0.2283(9) 1.3726(14) -0.0741(11) 0.069(4) Uani 0.764(8) 1 d P A 1
H4A H 0.2545 1.2976 -0.0832 0.083 Uiso 0.764(8) 1 calc PR A 1
H4B H 0.2325 1.3810 -0.0124 0.083 Uiso 0.764(8) 1 calc PR A 1
C5 C 0.2801(11) 1.4734(18) -0.1046(11) 0.140(8) Uani 0.50 1 d P A 1
H5A H 0.2907 1.4537 -0.1602 0.210 Uiso 0.50 1 calc PR A 1
H5B H 0.3351 1.4840 -0.0633 0.210 Uiso 0.50 1 calc PR A 1
H5C H 0.2467 1.5451 -0.1094 0.210 Uiso 0.50 1 calc PR A 1
C4A C 0.171(3) 1.494(5) -0.137(3) 0.069(4) Uani 0.236(8) 1 d P A 2
H4A1 H 0.1512 1.5544 -0.1027 0.083 Uiso 0.236(8) 1 calc PR A 2
H4A2 H 0.1537 1.5153 -0.1978 0.083 Uiso 0.236(8) 1 calc PR A 2
C5A C 0.2801(11) 1.4734(18) -0.1046(11) 0.140(8) Uani 0.50 1 d P A 2
H5A1 H 0.2920 1.3935 -0.0852 0.210 Uiso 0.50 1 calc PR A 2
H5A2 H 0.3040 1.5266 -0.0579 0.210 Uiso 0.50 1 calc PR A 2
H5A3 H 0.3066 1.4885 -0.1523 0.210 Uiso 0.50 1 calc PR A 2
C6 C 0.0944(11) 1.4842(13) -0.1093(10) 0.069(4) Uani 0.764(8) 1 d P A 1
H6A H 0.1227 1.5453 -0.1359 0.083 Uiso 0.764(8) 1 calc PR A 1
H6B H 0.1063 1.5010 -0.0476 0.083 Uiso 0.764(8) 1 calc PR A 1
C7 C -0.0016(8) 1.4920(12) -0.1456(8) 0.081(4) Uani 0.50 1 d P A 1
H7A H -0.0144 1.4766 -0.2068 0.122 Uiso 0.50 1 calc PR A 1
H7B H -0.0216 1.5697 -0.1357 0.122 Uiso 0.50 1 calc PR A 1
H7C H -0.0308 1.4348 -0.1177 0.122 Uiso 0.50 1 calc PR A 1
C6A C 0.036(3) 1.387(4) -0.166(3) 0.069(4) Uani 0.236(8) 1 d P A 2
H6A1 H 0.0303 1.3838 -0.2287 0.083 Uiso 0.236(8) 1 calc PR A 2
H6A2 H 0.0041 1.3203 -0.1508 0.083 Uiso 0.236(8) 1 calc PR A 2
C7A C -0.0016(8) 1.4920(12) -0.1456(8) 0.081(4) Uani 0.50 1 d P A 2
H7A1 H 0.0272 1.5158 -0.0878 0.122 Uiso 0.50 1 calc PR A 2
H7A2 H -0.0628 1.4794 -0.1489 0.122 Uiso 0.50 1 calc PR A 2
H7A3 H 0.0051 1.5527 -0.1858 0.122 Uiso 0.50 1 calc PR A 2
C8 C 0.1264(10) 1.3506(14) -0.2156(8) 0.063(4) Uani 0.764(8) 1 d P A 1
H8A H 0.0647 1.3430 -0.2438 0.075 Uiso 0.764(8) 1 calc PR A 1
H8B H 0.1484 1.4195 -0.2400 0.075 Uiso 0.764(8) 1 calc PR A 1
C9 C 0.1721(11) 1.2469(16) -0.2376(8) 0.112(6) Uani 0.50 1 d P A 1
H9A H 0.2339 1.2549 -0.2129 0.168 Uiso 0.50 1 calc PR A 1
H9B H 0.1619 1.2403 -0.2995 0.168 Uiso 0.50 1 calc PR A 1
H9C H 0.1507 1.1775 -0.2147 0.168 Uiso 0.50 1 calc PR A 1
C8A C 0.173(3) 1.275(5) -0.147(3) 0.063(4) Uani 0.236(8) 1 d P A 2
H8A1 H 0.1469 1.2072 -0.1251 0.075 Uiso 0.236(8) 1 calc PR A 2
H8A2 H 0.2337 1.2771 -0.1163 0.075 Uiso 0.236(8) 1 calc PR A 2
C9A C 0.1721(11) 1.2469(16) -0.2376(8) 0.112(6) Uani 0.50 1 d P A 2
H9A1 H 0.1158 1.2657 -0.2741 0.168 Uiso 0.50 1 calc PR A 2
H9A2 H 0.1838 1.1644 -0.2425 0.168 Uiso 0.50 1 calc PR A 2
H9A3 H 0.2166 1.2924 -0.2553 0.168 Uiso 0.50 1 calc PR A 2
C10 C 0.0931(9) 1.2726(12) -0.0868(8) 0.051(3) Uani 0.764(8) 1 d P A 1
H10A H 0.1223 1.2007 -0.0977 0.061 Uiso 0.764(8) 1 calc PR A 1
H10B H 0.0325 1.2673 -0.1191 0.061 Uiso 0.764(8) 1 calc PR A 1
C11 C 0.0944(7) 1.2774(12) 0.0062(7) 0.066(3) Uani 0.50 1 d P A 1
H11A H 0.1539 1.2723 0.0395 0.098 Uiso 0.50 1 calc PR A 1
H11B H 0.0612 1.2127 0.0208 0.098 Uiso 0.50 1 calc PR A 1
H11C H 0.0691 1.3505 0.0189 0.098 Uiso 0.50 1 calc PR A 1
C10A C 0.138(3) 1.378(4) -0.024(3) 0.051(3) Uani 0.236(8) 1 d P A 2
H10C H 0.1989 1.3795 0.0080 0.061 Uiso 0.236(8) 1 calc PR A 2
H10D H 0.1105 1.4501 -0.0113 0.061 Uiso 0.236(8) 1 calc PR A 2
C11A C 0.0944(7) 1.2774(12) 0.0062(7) 0.066(3) Uani 0.50 1 d P A 2
H11D H 0.0321 1.2846 -0.0154 0.098 Uiso 0.50 1 calc PR A 2
H11E H 0.1084 1.2764 0.0684 0.098 Uiso 0.50 1 calc PR A 2
H11F H 0.1142 1.2054 -0.0149 0.098 Uiso 0.50 1 calc PR A 2
C12 C 0.4878(10) 0.5289(15) 0.3420(11) 0.052(4) Uani 0.599(8) 1 d P B 1
H12A H 0.5133 0.4722 0.3092 0.062 Uiso 0.599(8) 1 calc PR B 1
H12B H 0.5321 0.5884 0.3632 0.062 Uiso 0.599(8) 1 calc PR B 1
C13 C 0.4695(15) 0.466(2) 0.4190(13) 0.082(6) Uani 0.599(8) 1 d P B 1
H13A H 0.4518 0.5226 0.4569 0.124 Uiso 0.599(8) 1 calc PR B 1
H13B H 0.5216 0.4263 0.4497 0.124 Uiso 0.599(8) 1 calc PR B 1
H13C H 0.4234 0.4098 0.3999 0.124 Uiso 0.599(8) 1 calc PR B 1
C12A C 0.4418(15) 0.465(2) 0.2817(16) 0.052(4) Uani 0.401(8) 1 d P B 2
H12C H 0.4184 0.4310 0.2250 0.062 Uiso 0.401(8) 1 calc PR B 2
H12D H 0.5053 0.4645 0.2920 0.062 Uiso 0.401(8) 1 calc PR B 2
C13A C 0.416(2) 0.393(3) 0.3461(19) 0.082(6) Uani 0.401(8) 1 d P B 2
H13D H 0.4529 0.4103 0.4022 0.124 Uiso 0.401(8) 1 calc PR B 2
H13E H 0.4232 0.3110 0.3327 0.124 Uiso 0.401(8) 1 calc PR B 2
H13F H 0.3563 0.4079 0.3461 0.124 Uiso 0.401(8) 1 calc PR B 2
C14 C 0.3432(10) 0.5034(14) 0.2510(11) 0.048(3) Uani 0.599(8) 1 d P B 1
H14A H 0.3211 0.4800 0.3008 0.057 Uiso 0.599(8) 1 calc PR B 1
H14B H 0.3684 0.4338 0.2309 0.057 Uiso 0.599(8) 1 calc PR B 1
C15 C 0.2678(6) 0.5413(9) 0.1817(7) 0.057(3) Uani 0.50 1 d P B 1
H15A H 0.2386 0.6060 0.2021 0.086 Uiso 0.50 1 calc PR B 1
H15B H 0.2276 0.4767 0.1660 0.086 Uiso 0.50 1 calc PR B 1
H15C H 0.2882 0.5659 0.1319 0.086 Uiso 0.50 1 calc PR B 1
C14A C 0.3150(14) 0.595(2) 0.2562(16) 0.048(3) Uani 0.401(8) 1 d P B 2
H14C H 0.2942 0.5633 0.3044 0.057 Uiso 0.401(8) 1 calc PR B 2
H14D H 0.2996 0.6783 0.2521 0.057 Uiso 0.401(8) 1 calc PR B 2
C15A C 0.2678(6) 0.5413(9) 0.1817(7) 0.057(3) Uani 0.50 1 d P B 2
H15D H 0.2939 0.5596 0.1342 0.086 Uiso 0.50 1 calc PR B 2
H15E H 0.2084 0.5694 0.1689 0.086 Uiso 0.50 1 calc PR B 2
H15F H 0.2683 0.4574 0.1902 0.086 Uiso 0.50 1 calc PR B 2
C16 C 0.3769(10) 0.6823(14) 0.3334(11) 0.054(4) Uani 0.599(8) 1 d PD B 1
H16A H 0.3254 0.7178 0.2961 0.064 Uiso 0.599(8) 1 calc PR B 1
H16B H 0.3580 0.6425 0.3801 0.064 Uiso 0.599(8) 1 calc PR B 1
C17 C 0.4349(8) 0.7739(10) 0.3701(9) 0.075(4) Uani 0.50 1 d PD B 1
H17A H 0.4842 0.7412 0.4112 0.113 Uiso 0.50 1 calc PR B 1
H17B H 0.4049 0.8290 0.3989 0.113 Uiso 0.50 1 calc PR B 1
H17C H 0.4551 0.8138 0.3250 0.113 Uiso 0.50 1 calc PR B 1
C16A C 0.4492(17) 0.6539(14) 0.3537(16) 0.054(4) Uani 0.401(8) 1 d PD B 2
H16C H 0.5122 0.6465 0.3612 0.064 Uiso 0.401(8) 1 calc PR B 2
H16D H 0.4350 0.6111 0.4016 0.064 Uiso 0.401(8) 1 calc PR B 2
C17A C 0.4349(8) 0.7739(10) 0.3701(9) 0.075(4) Uani 0.50 1 d PD B 2
H17D H 0.4622 0.8226 0.3344 0.113 Uiso 0.50 1 calc PR B 2
H17E H 0.4598 0.7911 0.4301 0.113 Uiso 0.50 1 calc PR B 2
H17F H 0.3730 0.7895 0.3569 0.113 Uiso 0.50 1 calc PR B 2
C18 C 0.4428(7) 0.6480(9) 0.2097(7) 0.058(3) Uani 0.50 1 d PD B 1
H18A H 0.3934 0.6895 0.1737 0.070 Uiso 0.50 1 calc PR B 1
H18B H 0.4863 0.7066 0.2354 0.070 Uiso 0.50 1 calc PR B 1
C19 C 0.4795(13) 0.5739(14) 0.1561(10) 0.063(4) Uani 0.634(16) 1 d PD B 1
H19A H 0.5353 0.5451 0.1881 0.095 Uiso 0.634(16) 1 calc PR B 1
H19B H 0.4872 0.6177 0.1066 0.095 Uiso 0.634(16) 1 calc PR B 1
H19C H 0.4409 0.5084 0.1370 0.095 Uiso 0.634(16) 1 calc PR B 1
C18A C 0.4428(7) 0.6480(9) 0.2097(7) 0.058(3) Uani 0.50 1 d P B 2
H18C H 0.4084 0.6154 0.1558 0.070 Uiso 0.50 1 calc PR B 2
H18D H 0.4253 0.7299 0.2112 0.070 Uiso 0.50 1 calc PR B 2
C19A C 0.5308(12) 0.649(3) 0.202(2) 0.063(4) Uani 0.366(16) 1 d PD B 2
H19D H 0.5650 0.6995 0.2460 0.095 Uiso 0.366(16) 1 calc PR B 2
H19E H 0.5331 0.6783 0.1458 0.095 Uiso 0.366(16) 1 calc PR B 2
H19F H 0.5541 0.5705 0.2093 0.095 Uiso 0.366(16) 1 calc PR B 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'
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 S2 111.5(2) . .
O1 Mo1 S1 111.5(2) . .
S2 Mo1 S1 109.00(8) . .
O1 Mo1 S3 110.5(2) . .
S2 Mo1 S3 107.66(9) . .
S1 Mo1 S3 106.55(9) . .
O1 Mo1 Cu3 122.9(2) . .
S2 Mo1 Cu3 125.64(7) . .
S1 Mo1 Cu3 53.37(6) . .
S3 Mo1 Cu3 53.37(7) . .
O1 Mo1 Cu1 122.5(2) . .
S2 Mo1 Cu1 54.57(6) . .
S1 Mo1 Cu1 54.96(6) . .
S3 Mo1 Cu1 126.96(7) . .
Cu3 Mo1 Cu1 93.95(4) . .
O1 Mo1 Cu2 133.6(2) . .
S2 Mo1 Cu2 54.00(6) . .
S1 Mo1 Cu2 114.90(7) . .
S3 Mo1 Cu2 54.15(6) . .
Cu3 Mo1 Cu2 85.12(4) . .
Cu1 Mo1 Cu2 86.74(4) . .
C1 Cu1 N2 114.9(3) . 4_575
C1 Cu1 S2 116.2(2) . .
N2 Cu1 S2 105.2(2) 4_575 .
C1 Cu1 S1 113.8(2) . .
N2 Cu1 S1 102.0(2) 4_575 .
S2 Cu1 S1 103.08(9) . .
C1 Cu1 Mo1 138.6(2) . .
N2 Cu1 Mo1 106.4(2) 4_575 .
S2 Cu1 Mo1 51.44(6) . .
S1 Cu1 Mo1 52.12(6) . .
C2 Cu2 N1 110.0(3) . 3_575
C2 Cu2 S2 117.9(3) . .
N1 Cu2 S2 104.2(2) 3_575 .
C2 Cu2 S3 110.6(3) . .
N1 Cu2 S3 112.2(2) 3_575 .
S2 Cu2 S3 101.66(9) . .
C2 Cu2 Mo1 136.1(2) . .
N1 Cu2 Mo1 113.93(19) 3_575 .
S2 Cu2 Mo1 50.64(6) . .
S3 Cu2 Mo1 51.46(6) . .
N3 Cu3 S1 126.7(3) . .
N3 Cu3 S3 123.2(3) . .
S1 Cu3 S3 109.14(9) . .
N3 Cu3 Mo1 167.1(3) . .
S1 Cu3 Mo1 54.64(6) . .
S3 Cu3 Mo1 54.71(7) . .
Cu3 S1 Mo1 71.99(7) . .
Cu3 S1 Cu1 118.59(10) . .
Mo1 S1 Cu1 72.93(7) . .
Mo1 S2 Cu1 73.98(7) . .
Mo1 S2 Cu2 75.35(8) . .
Cu1 S2 Cu2 109.31(9) . .
Cu3 S3 Mo1 71.92(7) . .
Cu3 S3 Cu2 106.77(10) . .
Mo1 S3 Cu2 74.39(8) . .
C1 N1 Cu2 169.4(7) . 3_575
C2 N2 Cu1 177.1(7) . 4_576
C3 N3 Cu3 172.0(12) . .
C8A N4 C6 169.0(19) . .
C8A N4 C10 76(2) . .
C6 N4 C10 112.8(10) . .
C8A N4 C4 73(2) . .
C6 N4 C4 109.9(10) . .
C10 N4 C4 106.7(9) . .
C8A N4 C8 60.0(17) . .
C6 N4 C8 109.7(9) . .
C10 N4 C8 107.7(9) . .
C4 N4 C8 109.8(10) . .
C8A N4 C10A 115(2) . .
C6 N4 C10A 75.6(18) . .
C10 N4 C10A 64.8(16) . .
C4 N4 C10A 72.4(17) . .
C8 N4 C10A 172.4(17) . .
C8A N4 C4A 118(3) . .
C6 N4 C4A 55(2) . .
C10 N4 C4A 165(2) . .
C4 N4 C4A 73.4(18) . .
C8 N4 C4A 86(2) . .
C10A N4 C4A 102(3) . .
C8A N4 C6A 114(3) . .
C6 N4 C6A 63.6(18) . .
C10 N4 C6A 77(2) . .
C4 N4 C6A 174(2) . .
C8 N4 C6A 73(2) . .
C10A N4 C6A 105(3) . .
C4A N4 C6A 101(3) . .
C16A N5 C14 139.1(14) . .
C16A N5 C12A 115.5(13) . .
C14 N5 C12A 65.4(11) . .
C16A N5 C18 104.2(12) . .
C14 N5 C18 114.6(9) . .
C12A N5 C18 107.3(12) . .
C16A N5 C14A 112.3(14) . .
C14 N5 C14A 45.7(11) . .
C12A N5 C14A 110.8(15) . .
C18 N5 C14A 106.0(11) . .
C16A N5 C12 65.6(10) . .
C14 N5 C12 109.3(10) . .
C12A N5 C12 51.0(11) . .
C18 N5 C12 111.0(9) . .
C14A N5 C12 142.3(13) . .
C16A N5 C16 45.7(11) . .
C14 N5 C16 106.8(9) . .
C12A N5 C16 143.0(13) . .
C18 N5 C16 108.5(8) . .
C14A N5 C16 67.5(11) . .
C12 N5 C16 106.3(10) . .
N1 C1 Cu1 176.7(7) . .
N2 C2 Cu2 178.2(7) . .
N4 C4 C5 112.2(11) . .
N4 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
N4 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
N4 C4A H4A1 111.2 . .
N4 C4A H4A2 111.2 . .
H4A1 C4A H4A2 109.1 . .
N4 C6 C7 115.6(12) . .
N4 C6 H6A 108.4 . .
C7 C6 H6A 108.4 . .
N4 C6 H6B 108.4 . .
C7 C6 H6B 108.4 . .
H6A C6 H6B 107.4 . .
N4 C6A H6A1 108.7 . .
N4 C6A H6A2 108.7 . .
H6A1 C6A H6A2 107.6 . .
C9 C8 N4 116.2(11) . .
C9 C8 H8A 108.2 . .
N4 C8 H8A 108.2 . .
C9 C8 H8B 108.2 . .
N4 C8 H8B 108.2 . .
H8A C8 H8B 107.4 . .
N4 C8A H8A1 106.1 . .
N4 C8A H8A2 106.1 . .
H8A1 C8A H8A2 106.3 . .
N4 C10 C11 116.0(11) . .
N4 C10 H10A 108.3 . .
C11 C10 H10A 108.3 . .
N4 C10 H10B 108.3 . .
C11 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
N4 C10A H10C 109.0 . .
N4 C10A H10D 109.0 . .
H10C C10A H10D 107.8 . .
C13 C12 N5 118.2(14) . .
C13 C12 H12A 107.8 . .
N5 C12 H12A 107.8 . .
C13 C12 H12B 107.8 . .
N5 C12 H12B 107.8 . .
H12A C12 H12B 107.1 . .
C13A C12A N5 115(2) . .
C13A C12A H12C 108.5 . .
N5 C12A H12C 108.5 . .
C13A C12A H12D 108.5 . .
N5 C12A H12D 108.5 . .
H12C C12A H12D 107.5 . .
C12A C13A H13D 109.5 . .
C12A C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
C12A C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
N5 C14 C15 117.2(12) . .
N5 C14 H14A 108.0 . .
C15 C14 H14A 108.0 . .
N5 C14 H14B 108.0 . .
C15 C14 H14B 108.0 . .
H14A C14 H14B 107.2 . .
N5 C14A H14C 107.2 . .
N5 C14A H14D 107.2 . .
H14C C14A H14D 106.9 . .
C17 C16 N5 116.8(11) . .
C17 C16 H16A 108.1 . .
N5 C16 H16A 108.1 . .
C17 C16 H16B 108.1 . .
N5 C16 H16B 108.1 . .
H16A C16 H16B 107.3 . .
N5 C16A H16C 105.2 . .
N5 C16A H16D 105.2 . .
H16C C16A H16D 105.9 . .
C19 C18 N5 115.5(10) . .
C19 C18 H18A 108.4 . .
N5 C18 H18A 108.4 . .
C19 C18 H18B 108.4 . .
N5 C18 H18B 108.4 . .
H18A C18 H18B 107.5 . .
H19D C19A H19E 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.710(6) .
Mo1 S2 2.230(2) .
Mo1 S1 2.263(2) .
Mo1 S3 2.266(2) .
Mo1 Cu3 2.6395(15) .
Mo1 Cu1 2.7415(16) .
Mo1 Cu2 2.7907(14) .
Cu1 C1 1.944(9) .
Cu1 N2 2.041(7) 4_575
Cu1 S2 2.324(2) .
Cu1 S1 2.348(2) .
Cu2 C2 1.935(9) .
Cu2 N1 2.028(8) 3_575
Cu2 S2 2.334(2) .
Cu2 S3 2.349(2) .
Cu3 N3 1.968(12) .
Cu3 S1 2.227(2) .
Cu3 S3 2.228(3) .
N1 C1 1.129(10) .
N1 Cu2 2.028(8) 3_575
N2 C2 1.146(10) .
N2 Cu1 2.041(7) 4_576
N3 C3 1.050(13) .
N4 C8A 1.40(5) .
N4 C6 1.475(16) .
N4 C10 1.497(13) .
N4 C4 1.519(15) .
N4 C8 1.528(15) .
N4 C10A 1.56(4) .
N4 C4A 1.57(5) .
N4 C6A 1.58(5) .
N5 C16A 1.42(2) .
N5 C14 1.474(18) .
N5 C12A 1.49(2) .
N5 C18 1.506(12) .
N5 C14A 1.52(2) .
N5 C12 1.533(16) .
N5 C16 1.580(17) .
C4 C5 1.577(18) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C6 C7 1.51(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C8 C9 1.49(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C10 C11 1.500(16) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C12 C13 1.53(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C12A C13A 1.47(4) .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
C14 C15 1.507(18) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C14A H14C 0.9900 .
C14A H14D 0.9900 .
C16 C17 1.442(13) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C16A H16C 0.9900 .
C16A H16D 0.9900 .
C18 C19 1.440(12) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
