#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/33/4333351.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_4333351
loop_
_publ_author_name
'Zhang, Wen-Hua'
'Song, Ying-Lin'
'Ren, Zhi-Gang'
'Li, Hong-Xi'
'Li, Ling-Ling'
'Zhang, Yong'
'Lang, Jian-Ping'
_publ_section_title
;
 Construction of [(eta5-C5Me5)MoS3Cu3]-based supramolecular assemblies
 from the [(eta5-C5Me5)MoS3(CuNCS)3]- cluster anion and multitopic ligands
 with different symmetries.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6647
_journal_page_last               6660
_journal_paper_doi               10.1021/ic700762x
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C32 H27 Cu3.10 Mo N6 S5, 2(C6 H7 N), 2(C6 H6), C3 H3'
_chemical_formula_sum            'C59 H56 Cu3.1 Mo N8 S5'
_chemical_formula_weight         1330.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.33(3)
_cell_angle_beta                 116.22(3)
_cell_angle_gamma                108.91(3)
_cell_formula_units_Z            2
_cell_length_a                   14.961(3)
_cell_length_b                   15.335(3)
_cell_length_c                   16.021(3)
_cell_measurement_reflns_used    8824
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2910.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27723
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.7565
_exptl_absorpt_correction_T_min  0.4161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1355.8
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10577
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0698
_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)+(0.0904P)²+8.6206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                8825
_reflns_number_total             10577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700762xsup4.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 4333348--4333351.cif.'
_cod_original_formula_sum        'C59 H56 Cu3.10 Mo N8 S5'
_cod_database_code               4333351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo -0.94707(4) 0.75333(4) 0.36199(3) 0.02191(15) Uani 1 1 d .
Cu1 Cu -0.82312(6) 0.65557(5) 0.38369(5) 0.02586(19) Uani 1 1 d .
Cu2 Cu -0.79718(6) 0.84418(5) 0.56171(5) 0.02549(19) Uani 1 1 d .
Cu3 Cu -1.02952(6) 0.62421(6) 0.42913(5) 0.0302(2) Uani 1 1 d .
Cu4 Cu -0.5000 0.5000 1.0000 0.0299(11) Uani 0.20 2 d SP
S1 S -0.74117(13) 0.57969(12) 0.49092(12) 0.0305(4) Uani 1 1 d .
S2 S -0.61670(15) 1.18209(14) 0.76864(17) 0.0526(5) Uani 1 1 d .
S3 S -1.00990(12) 0.58517(11) 0.30132(11) 0.0265(3) Uani 1 1 d .
S4 S -0.75835(11) 0.82022(11) 0.44160(10) 0.0243(3) Uani 1 1 d .
S5 S -0.98355(12) 0.78369(12) 0.48506(11) 0.0285(3) Uani 1 1 d .
N1 N -0.8978(5) 0.4583(4) 0.5234(4) 0.0341(12) Uani 1 1 d .
N2 N -0.7270(4) 0.9862(4) 0.6418(4) 0.0356(12) Uani 1 1 d .
N3 N -0.7370(4) 0.7741(4) 0.6575(3) 0.0253(11) Uani 1 1 d .
N4 N -0.7553(4) 0.6289(4) 1.2990(4) 0.0261(11) Uani 1 1 d .
N5 N -0.4949(4) 0.4800(3) 1.1246(3) 0.0234(10) Uani 1 1 d .
N6 N -0.5923(4) 0.5762(3) 0.9918(3) 0.0223(10) Uani 1 1 d .
N7 N -1.2469(8) 0.7676(8) 0.4552(7) 0.081(2) Uani 1 1 d D
H72 H -1.215(9) 0.729(7) 0.457(10) 0.122 Uiso 1 1 d D
H71 H -1.299(8) 0.778(10) 0.411(7) 0.122 Uiso 1 1 d D
N8 N -0.5132(5) 1.0425(5) 0.6046(5) 0.0428(14) Uani 1 1 d D
H81 H -0.550(6) 1.064(6) 0.625(6) 0.064 Uiso 1 1 d D
H82 H -0.536(7) 1.000(5) 0.547(3) 0.064 Uiso 1 1 d D
C1 C -0.8354(5) 0.5092(5) 0.5084(4) 0.0289(13) Uani 1 1 d .
C2 C -0.6833(5) 1.0656(5) 0.6935(5) 0.0350(15) Uani 1 1 d .
C3 C -0.6286(5) 0.7937(5) 0.7066(4) 0.0278(13) Uani 1 1 d .
H3 H -0.5782 0.8445 0.7000 0.033 Uiso 1 1 calc R
C4 C -0.5875(5) 0.7438(5) 0.7654(5) 0.0301(14) Uani 1 1 d .
H4 H -0.5104 0.7606 0.7982 0.036 Uiso 1 1 calc R
C5 C -0.6572(5) 0.6694(4) 0.7776(4) 0.0243(12) Uani 1 1 d .
C6 C -0.7696(5) 0.6494(4) 0.7270(4) 0.0238(12) Uani 1 1 d .
H6 H -0.8215 0.5997 0.7332 0.029 Uiso 1 1 calc R
C7 C -0.8045(5) 0.7020(4) 0.6685(4) 0.0256(12) Uani 1 1 d .
H7 H -0.8815 0.6859 0.6338 0.031 Uiso 1 1 calc R
C8 C -0.6155(5) 0.6143(4) 0.8421(4) 0.0232(12) Uani 1 1 d .
C9 C -0.6316(5) 0.6172(4) 0.9210(4) 0.0248(12) Uani 1 1 d .
C10 C -0.6925(5) 0.6632(5) 0.9430(4) 0.0290(13) Uani 1 1 d .
H10 H -0.7259 0.6990 0.9075 0.035 Uiso 1 1 calc R
C11 C -0.6936(5) 0.6467(5) 1.0229(4) 0.0277(13) Uani 1 1 d .
H11 H -0.7305 0.6659 1.0522 0.033 Uiso 1 1 calc R
C12 C -0.6275(4) 0.5939(4) 1.0552(4) 0.0228(12) Uani 1 1 d .
C13 C -0.6032(4) 0.5668(4) 1.1394(4) 0.0226(12) Uani 1 1 d .
C14 C -0.6547(5) 0.5896(4) 1.1959(4) 0.0228(12) Uani 1 1 d .
C15 C -0.6306(5) 0.6853(4) 1.2433(4) 0.0257(12) Uani 1 1 d .
H15 H -0.5786 0.7392 1.2414 0.031 Uiso 1 1 calc R
C16 C -0.6817(5) 0.7026(4) 1.2932(4) 0.0270(13) Uani 1 1 d .
H16 H -0.6644 0.7688 1.3247 0.032 Uiso 1 1 calc R
C17 C -0.7770(5) 0.5370(5) 1.2543(4) 0.0295(13) Uani 1 1 d .
H17 H -0.8277 0.4841 1.2585 0.035 Uiso 1 1 calc R
C18 C -0.7296(5) 0.5145(4) 1.2022(4) 0.0287(13) Uani 1 1 d .
H18 H -0.7486 0.4476 1.1708 0.034 Uiso 1 1 calc R
C19 C -0.5369(5) 0.5193(4) 1.1732(4) 0.0236(12) Uani 1 1 d .
C20 C -0.4991(5) 0.5041(5) 1.2671(4) 0.0289(13) Uani 1 1 d .
H20 H -0.5139 0.5256 1.3166 0.035 Uiso 1 1 calc R
C21 C -0.4398(5) 0.4543(5) 1.2716(5) 0.0292(13) Uani 1 1 d .
H21 H -0.4047 0.4339 1.3251 0.035 Uiso 1 1 calc R
C22 C -0.4379(5) 0.4371(4) 1.1826(4) 0.0240(12) Uani 1 1 d .
C23 C -0.9456(5) 0.8126(5) 0.2344(4) 0.0287(13) Uani 1 1 d .
C24 C -0.9379(5) 0.8876(5) 0.3057(4) 0.0284(13) Uani 1 1 d .
C25 C -1.0394(5) 0.8517(4) 0.3051(5) 0.0298(14) Uani 1 1 d .
C26 C -1.1074(5) 0.7535(5) 0.2353(4) 0.0300(14) Uani 1 1 d .
C27 C -1.0515(5) 0.7298(5) 0.1893(4) 0.0295(13) Uani 1 1 d .
C28 C -0.8630(6) 0.8218(6) 0.2024(5) 0.0396(16) Uani 1 1 d .
H28A H -0.8834 0.8440 0.1456 0.059 Uiso 1 1 calc R
H28B H -0.8639 0.7574 0.1829 0.059 Uiso 1 1 calc R
H28C H -0.7882 0.8699 0.2579 0.059 Uiso 1 1 calc R
C29 C -0.8447(6) 0.9904(5) 0.3652(5) 0.0390(16) Uani 1 1 d .
H29A H -0.7746 0.9895 0.3784 0.058 Uiso 1 1 calc R
H29B H -0.8391 1.0152 0.4285 0.058 Uiso 1 1 calc R
H29C H -0.8596 1.0336 0.3274 0.058 Uiso 1 1 calc R
C30 C -1.0699(5) 0.9128(5) 0.3605(5) 0.0364(15) Uani 1 1 d .
H30A H -1.1153 0.9386 0.3162 0.055 Uiso 1 1 calc R
H30B H -1.0020 0.9680 0.4180 0.055 Uiso 1 1 calc R
H30C H -1.1125 0.8718 0.3835 0.055 Uiso 1 1 calc R
C31 C -1.2226(5) 0.6872(5) 0.2087(5) 0.0379(15) Uani 1 1 d .
H31A H -1.2280 0.7006 0.2678 0.057 Uiso 1 1 calc R
H31B H -1.2375 0.6180 0.1849 0.057 Uiso 1 1 calc R
H31C H -1.2774 0.6996 0.1561 0.057 Uiso 1 1 calc R
C32 C -1.1004(6) 0.6397(5) 0.1019(5) 0.0433(17) Uani 1 1 d .
H32A H -1.1418 0.6502 0.0403 0.065 Uiso 1 1 calc R
H32B H -1.1510 0.5833 0.1059 0.065 Uiso 1 1 calc R
H32C H -1.0406 0.6263 0.1021 0.065 Uiso 1 1 calc R
C33 C -0.9273(8) 0.8494(9) 0.7857(8) 0.0827(13) Uani 1 1 d .
H33 H -0.9197 0.9039 0.7639 0.099 Uiso 1 1 calc R
C34 C -0.9916(9) 0.7530(8) 0.7193(8) 0.0827(13) Uani 1 1 d .
H34 H -1.0310 0.7412 0.6499 0.099 Uiso 1 1 calc R
C35 C -1.0008(9) 0.6724(9) 0.7502(8) 0.0827(13) Uani 1 1 d .
H35 H -1.0429 0.6069 0.7026 0.099 Uiso 1 1 calc R
C36 C -0.9490(9) 0.6889(9) 0.8486(8) 0.0827(13) Uani 1 1 d .
H36 H -0.9566 0.6334 0.8689 0.099 Uiso 1 1 calc R
C37 C -0.8883(8) 0.7780(8) 0.9185(8) 0.0827(13) Uani 1 1 d .
H37 H -0.8556 0.7859 0.9870 0.099 Uiso 1 1 calc R
C38 C -0.8727(9) 0.8623(9) 0.8890(8) 0.0827(13) Uani 1 1 d .
H38 H -0.8261 0.9269 0.9383 0.099 Uiso 1 1 calc R
C39 C -0.1759(5) 0.7882(4) 0.8963(4) 0.0745(12) Uani 1 1 d G
H39 H -0.1715 0.7639 0.8404 0.089 Uiso 1 1 calc R
C40 C -0.2751(4) 0.7458(4) 0.8933(4) 0.0745(12) Uani 1 1 d G
H40 H -0.3386 0.6925 0.8354 0.089 Uiso 1 1 calc R
C41 C -0.2815(4) 0.7813(4) 0.9750(5) 0.0745(12) Uani 1 1 d G
H41 H -0.3493 0.7523 0.9730 0.089 Uiso 1 1 calc R
C42 C -0.1886(5) 0.8593(4) 1.0597(4) 0.0745(12) Uani 1 1 d G
H42 H -0.1930 0.8836 1.1155 0.089 Uiso 1 1 calc R
C43 C -0.0894(4) 0.9017(4) 1.0626(4) 0.0745(12) Uani 1 1 d G
H43 H -0.0259 0.9550 1.1205 0.089 Uiso 1 1 calc R
C44 C -0.0830(4) 0.8662(4) 0.9809(5) 0.0745(12) Uani 1 1 d G
H44 H -0.0152 0.8952 0.9830 0.089 Uiso 1 1 calc R
C45 C -1.3117(6) 0.7235(6) 0.4887(6) 0.052(2) Uani 1 1 d .
C46 C -1.2955(7) 0.6551(6) 0.5338(6) 0.056(2) Uani 1 1 d .
H46 H -1.2378 0.6376 0.5414 0.067 Uiso 1 1 calc R
C47 C -1.3616(8) 0.6135(7) 0.5669(7) 0.068(3) Uani 1 1 d .
H47 H -1.3503 0.5658 0.5959 0.082 Uiso 1 1 calc R
C48 C -1.4439(8) 0.6377(7) 0.5599(7) 0.068(2) Uani 1 1 d .
H48 H -1.4878 0.6090 0.5855 0.082 Uiso 1 1 calc R
C49 C -1.4624(7) 0.7053(6) 0.5145(6) 0.0524(19) Uani 1 1 d .
H49 H -1.5206 0.7218 0.5078 0.063 Uiso 1 1 calc R
C50 C -1.3982(6) 0.7484(6) 0.4795(6) 0.0494(19) Uani 1 1 d .
H50 H -1.4114 0.7948 0.4491 0.059 Uiso 1 1 calc R
C51 C -0.4513(5) 1.0130(5) 0.6794(5) 0.0354(15) Uani 1 1 d .
C52 C -0.4242(6) 1.0515(5) 0.7762(5) 0.0416(16) Uani 1 1 d .
H52 H -0.4483 1.0982 0.7924 0.050 Uiso 1 1 calc R
C53 C -0.3618(6) 1.0224(6) 0.8499(5) 0.0454(17) Uani 1 1 d .
H53 H -0.3457 1.0477 0.9157 0.055 Uiso 1 1 calc R
C54 C -0.3230(6) 0.9563(6) 0.8278(6) 0.0462(18) Uani 1 1 d .
H54 H -0.2785 0.9378 0.8785 0.055 Uiso 1 1 calc R
C55 C -0.3503(6) 0.9180(5) 0.7306(6) 0.0439(17) Uani 1 1 d .
H55 H -0.3246 0.8725 0.7146 0.053 Uiso 1 1 calc R
C56 C -0.4138(6) 0.9449(5) 0.6574(5) 0.0413(16) Uani 1 1 d .
H56 H -0.4327 0.9171 0.5910 0.050 Uiso 1 1 calc R
C57 C -0.5077(9) 0.9115(7) 0.0087(8) 0.073(3) Uani 1 1 d .
H57 H -0.5140 0.8494 0.0143 0.088 Uiso 1 1 calc R
C58 C -0.4106(8) 0.9973(7) 0.0796(7) 0.066(2) Uani 1 1 d .
H58 H -0.3503 0.9948 0.1332 0.079 Uiso 1 1 calc R
C59 C -0.4058(9) 1.0843(6) 0.0692(7) 0.066(3) Uani 1 1 d .
H59 H -0.3410 1.1438 0.1169 0.080 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'
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
S4 Mo1 S5 105.29(7) . .
S4 Mo1 S3 105.87(7) . .
S5 Mo1 S3 105.86(6) . .
S4 Mo1 C26 144.00(16) . .
S5 Mo1 C26 96.14(16) . .
S3 Mo1 C26 95.32(17) . .
S4 Mo1 C24 87.97(15) . .
S5 Mo1 C24 105.85(16) . .
S3 Mo1 C24 140.34(15) . .
C26 Mo1 C24 58.1(2) . .
S4 Mo1 C23 87.46(16) . .
S5 Mo1 C23 139.29(16) . .
S3 Mo1 C23 107.40(16) . .
C26 Mo1 C23 58.2(2) . .
C24 Mo1 C23 34.9(2) . .
S4 Mo1 C25 119.62(16) . .
S5 Mo1 C25 82.58(16) . .
S3 Mo1 C25 129.82(16) . .
C26 Mo1 C25 34.7(2) . .
C24 Mo1 C25 35.1(2) . .
C23 Mo1 C25 58.1(2) . .
S4 Mo1 C27 118.51(16) . .
S5 Mo1 C27 130.93(15) . .
S3 Mo1 C27 83.34(16) . .
C26 Mo1 C27 34.9(2) . .
C24 Mo1 C27 57.8(2) . .
C23 Mo1 C27 34.8(2) . .
C25 Mo1 C27 57.8(2) . .
S4 Mo1 Cu3 113.07(5) . .
S5 Mo1 Cu3 53.15(5) . .
S3 Mo1 Cu3 52.87(5) . .
C26 Mo1 Cu3 102.93(16) . .
C24 Mo1 Cu3 152.58(15) . .
C23 Mo1 Cu3 153.83(15) . .
C25 Mo1 Cu3 118.03(16) . .
C27 Mo1 Cu3 119.33(16) . .
S4 Mo1 Cu1 53.03(5) . .
S5 Mo1 Cu1 115.58(5) . .
S3 Mo1 Cu1 52.85(5) . .
C26 Mo1 Cu1 139.01(16) . .
C24 Mo1 Cu1 128.28(15) . .
C23 Mo1 Cu1 103.08(15) . .
C25 Mo1 Cu1 161.15(16) . .
C27 Mo1 Cu1 108.22(15) . .
Cu3 Mo1 Cu1 79.14(3) . .
S4 Mo1 Cu2 52.71(5) . .
S5 Mo1 Cu2 52.62(4) . .
S3 Mo1 Cu2 115.20(6) . .
C26 Mo1 Cu2 140.14(16) . .
C24 Mo1 Cu2 102.86(15) . .
C23 Mo1 Cu2 127.29(15) . .
C25 Mo1 Cu2 108.93(16) . .
C27 Mo1 Cu2 160.47(15) . .
Cu3 Mo1 Cu2 78.88(5) . .
Cu1 Mo1 Cu2 80.80(4) . .
N4 Cu1 S4 105.23(15) 1_554 .
N4 Cu1 S3 115.69(15) 1_554 .
S4 Cu1 S3 108.75(7) . .
N4 Cu1 S1 92.83(14) 1_554 .
S4 Cu1 S1 119.05(7) . .
S3 Cu1 S1 114.35(7) . .
N4 Cu1 Mo1 127.57(13) 1_554 .
S4 Cu1 Mo1 54.04(5) . .
S3 Cu1 Mo1 54.72(5) . .
S1 Cu1 Mo1 139.51(5) . .
N2 Cu2 N3 107.6(2) . .
N2 Cu2 S5 109.16(17) . .
N3 Cu2 S5 111.50(15) . .
N2 Cu2 S4 111.40(17) . .
N3 Cu2 S4 110.09(14) . .
S5 Cu2 S4 107.10(7) . .
N2 Cu2 Mo1 127.33(16) . .
N3 Cu2 Mo1 125.06(14) . .
S5 Cu2 Mo1 53.73(5) . .
S4 Cu2 Mo1 53.41(4) . .
N1 Cu3 S3 129.58(17) 2_366 .
N1 Cu3 S5 117.74(17) 2_366 .
S3 Cu3 S5 111.46(7) . .
N1 Cu3 Mo1 171.12(17) 2_366 .
S3 Cu3 Mo1 56.04(5) . .
S5 Cu3 Mo1 55.59(5) . .
N5 Cu4 N5 180.000(3) 2_467 .
N5 Cu4 N6 89.27(18) 2_467 .
N5 Cu4 N6 90.73(18) . .
N5 Cu4 N6 90.73(18) 2_467 2_467
N5 Cu4 N6 89.27(18) . 2_467
N6 Cu4 N6 180.000(3) . 2_467
C1 S1 Cu1 107.8(2) . .
Cu3 S3 Cu1 98.75(7) . .
Cu3 S3 Mo1 71.10(6) . .
Cu1 S3 Mo1 72.42(7) . .
Cu1 S4 Cu2 102.36(7) . .
Cu1 S4 Mo1 72.94(7) . .
Cu2 S4 Mo1 73.88(6) . .
Cu3 S5 Cu2 98.89(8) . .
Cu3 S5 Mo1 71.26(6) . .
Cu2 S5 Mo1 73.66(6) . .
C1 N1 Cu3 167.0(5) . 2_366
C2 N2 Cu2 174.9(6) . .
C7 N3 C3 116.2(5) . .
C7 N3 Cu2 121.6(4) . .
C3 N3 Cu2 121.9(4) . .
C17 N4 C16 117.0(5) . .
C17 N4 Cu1 120.5(4) . 1_556
C16 N4 Cu1 122.3(4) . 1_556
C22 N5 C19 107.1(5) . .
C22 N5 Cu4 127.2(4) . .
C19 N5 Cu4 125.2(4) . .
C12 N6 C9 107.5(4) . .
C12 N6 Cu4 125.6(4) . .
C9 N6 Cu4 126.9(4) . .
C45 N7 H72 98(9) . .
C45 N7 H71 93(9) . .
H72 N7 H71 140(10) . .
C51 N8 H81 106(6) . .
C51 N8 H82 107(6) . .
H81 N8 H82 131(8) . .
N1 C1 S1 176.7(6) . .
N2 C2 S2 178.6(6) . .
N3 C3 C4 123.2(6) . .
N3 C3 H3 118.4 . .
C4 C3 H3 118.4 . .
C3 C4 C5 120.7(5) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 C6 116.1(5) . .
C4 C5 C8 122.3(5) . .
C6 C5 C8 121.7(5) . .
C7 C6 C5 119.7(5) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
N3 C7 C6 124.0(5) . .
N3 C7 H7 118.0 . .
C6 C7 H7 118.0 . .
C9 C8 C22 125.1(5) . 2_467
C9 C8 C5 118.0(5) . .
C22 C8 C5 116.9(5) 2_467 .
N6 C9 C8 125.8(5) . .
N6 C9 C10 108.5(5) . .
C8 C9 C10 125.7(5) . .
C11 C10 C9 108.0(5) . .
C11 C10 H10 126.0 . .
C9 C10 H10 126.0 . .
C10 C11 C12 106.7(5) . .
C10 C11 H11 126.7 . .
C12 C11 H11 126.7 . .
N6 C12 C13 125.9(5) . .
N6 C12 C11 109.2(5) . .
C13 C12 C11 124.8(5) . .
C19 C13 C12 125.5(5) . .
C19 C13 C14 117.6(5) . .
C12 C13 C14 116.9(5) . .
C18 C14 C15 117.3(5) . .
C18 C14 C13 120.3(5) . .
C15 C14 C13 122.4(5) . .
C16 C15 C14 120.2(5) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
N4 C16 C15 122.4(5) . .
N4 C16 H16 118.8 . .
C15 C16 H16 118.8 . .
N4 C17 C18 123.5(5) . .
N4 C17 H17 118.2 . .
C18 C17 H17 118.2 . .
C14 C18 C17 119.5(5) . .
C14 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
N5 C19 C13 126.5(5) . .
N5 C19 C20 108.3(5) . .
C13 C19 C20 125.2(5) . .
C21 C20 C19 107.4(5) . .
C21 C20 H20 126.3 . .
C19 C20 H20 126.3 . .
C20 C21 C22 108.2(5) . .
C20 C21 H21 125.9 . .
C22 C21 H21 125.9 . .
N5 C22 C8 125.2(5) . 2_467
N5 C22 C21 108.9(5) . .
C8 C22 C21 125.9(5) 2_467 .
C24 C23 C27 107.9(5) . .
C24 C23 C28 126.5(6) . .
C27 C23 C28 125.2(6) . .
C24 C23 Mo1 72.3(3) . .
C27 C23 Mo1 73.3(3) . .
C28 C23 Mo1 125.5(4) . .
C23 C24 C25 108.3(5) . .
C23 C24 C29 126.3(6) . .
C25 C24 C29 125.2(6) . .
C23 C24 Mo1 72.8(3) . .
C25 C24 Mo1 73.2(3) . .
C29 C24 Mo1 124.0(4) . .
C26 C25 C24 107.4(5) . .
C26 C25 C30 127.6(6) . .
C24 C25 C30 124.7(6) . .
C26 C25 Mo1 71.7(3) . .
C24 C25 Mo1 71.7(3) . .
C30 C25 Mo1 127.1(4) . .
C25 C26 C27 108.6(5) . .
C25 C26 C31 126.0(6) . .
C27 C26 C31 125.3(6) . .
C25 C26 Mo1 73.6(3) . .
C27 C26 Mo1 73.7(3) . .
C31 C26 Mo1 121.9(4) . .
C26 C27 C23 107.8(5) . .
C26 C27 C32 125.8(6) . .
C23 C27 C32 126.1(6) . .
C26 C27 Mo1 71.4(3) . .
C23 C27 Mo1 71.9(3) . .
C32 C27 Mo1 127.5(4) . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C26 C31 H31A 109.5 . .
C26 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C26 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C38 116.1(12) . .
C34 C33 H33 122.0 . .
C38 C33 H33 122.0 . .
C33 C34 C35 122.5(11) . .
C33 C34 H34 118.7 . .
C35 C34 H34 118.7 . .
C36 C35 C34 118.8(11) . .
C36 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
C37 C36 C35 123.6(13) . .
C37 C36 H36 118.2 . .
C35 C36 H36 118.2 . .
C36 C37 C38 118.8(11) . .
C36 C37 H37 120.6 . .
C38 C37 H37 120.6 . .
C33 C38 C37 120.1(11) . .
C33 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C40 C39 C44 120.0 . .
C40 C39 H39 120.0 . .
C44 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C43 C42 C41 120.0 . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C39 120.0 . .
C43 C44 H44 120.0 . .
C39 C44 H44 120.0 . .
N7 C45 C46 122.3(8) . .
N7 C45 C50 119.6(8) . .
C46 C45 C50 118.1(8) . .
C47 C46 C45 120.4(8) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C46 C47 C48 122.2(9) . .
C46 C47 H47 118.9 . .
C48 C47 H47 118.9 . .
C47 C48 C49 118.6(9) . .
C47 C48 H48 120.7 . .
C49 C48 H48 120.7 . .
C50 C49 C48 121.0(8) . .
C50 C49 H49 119.5 . .
C48 C49 H49 119.5 . .
C49 C50 C45 119.7(8) . .
C49 C50 H50 120.2 . .
C45 C50 H50 120.2 . .
C52 C51 C56 118.7(6) . .
C52 C51 N8 121.0(6) . .
C56 C51 N8 120.3(6) . .
C51 C52 C53 120.5(7) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C52 C53 C54 120.4(7) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
C55 C54 C53 118.9(7) . .
C55 C54 H54 120.6 . .
C53 C54 H54 120.6 . .
C56 C55 C54 120.7(7) . .
C56 C55 H55 119.6 . .
C54 C55 H55 119.6 . .
C55 C56 C51 120.7(7) . .
C55 C56 H56 119.6 . .
C51 C56 H56 119.6 . .
C59 C57 C58 120.9(9) 2_475 .
C59 C57 H57 119.5 2_475 .
C58 C57 H57 119.5 . .
C59 C58 C57 117.5(10) . .
C59 C58 H58 121.3 . .
C57 C58 H58 121.3 . .
C58 C59 C57 121.6(9) . 2_475
C58 C59 H59 119.2 . .
C57 C59 H59 119.2 2_475 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 S4 2.2732(18) .
Mo1 S5 2.2848(16) .
Mo1 S3 2.2993(18) .
Mo1 C26 2.362(6) .
Mo1 C24 2.367(6) .
Mo1 C23 2.374(6) .
Mo1 C25 2.387(5) .
Mo1 C27 2.391(6) .
Mo1 Cu3 2.6227(11) .
Mo1 Cu1 2.6849(11) .
Mo1 Cu2 2.7196(19) .
Cu1 N4 2.084(5) 1_554
Cu1 S4 2.2439(19) .
Cu1 S3 2.2449(19) .
Cu1 S1 2.3494(18) .
Cu2 N2 1.979(6) .
Cu2 N3 2.064(5) .
Cu2 S5 2.2519(19) .
Cu2 S4 2.2522(16) .
Cu3 N1 1.875(6) 2_366
Cu3 S3 2.2101(17) .
Cu3 S5 2.2161(19) .
Cu4 N5 2.041(5) 2_467
Cu4 N5 2.041(5) .
Cu4 N6 2.056(5) .
Cu4 N6 2.056(5) 2_467
S1 C1 1.641(7) .
S2 C2 1.650(8) .
N1 C1 1.151(8) .
N1 Cu3 1.875(6) 2_366
N2 C2 1.128(8) .
N3 C7 1.332(8) .
N3 C3 1.349(7) .
N4 C17 1.332(8) .
N4 C16 1.348(8) .
N4 Cu1 2.084(5) 1_556
N5 C22 1.374(7) .
N5 C19 1.374(7) .
N6 C12 1.364(7) .
N6 C9 1.380(7) .
N7 C45 1.357(12) .
N7 H72 0.87(14) .
N7 H71 0.87(12) .
N8 C51 1.402(9) .
N8 H81 0.87(10) .
N8 H82 0.88(6) .
C3 C4 1.370(8) .
C3 H3 0.9500 .
C4 C5 1.382(8) .
C4 H4 0.9500 .
C5 C6 1.399(8) .
C5 C8 1.492(8) .
C6 C7 1.374(8) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.385(8) .
C8 C22 1.414(8) 2_467
C9 C10 1.439(8) .
C10 C11 1.351(8) .
C10 H10 0.9500 .
C11 C12 1.450(8) .
C11 H11 0.9500 .
C12 C13 1.404(8) .
C13 C19 1.388(8) .
C13 C14 1.492(8) .
C14 C18 1.376(8) .
C14 C15 1.382(8) .
C15 C16 1.377(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.381(8) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.445(8) .
C20 C21 1.334(8) .
C20 H20 0.9500 .
C21 C22 1.422(8) .
C21 H21 0.9500 .
C22 C8 1.414(8) 2_467
C23 C24 1.420(9) .
C23 C27 1.425(9) .
C23 C28 1.509(9) .
C24 C25 1.432(9) .
C24 C29 1.500(9) .
C25 C26 1.417(9) .
C25 C30 1.497(9) .
C26 C27 1.424(9) .
C26 C31 1.504(9) .
C27 C32 1.489(9) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.381(14) .
C33 C38 1.429(15) .
C33 H33 0.9500 .
C34 C35 1.392(15) .
C34 H34 0.9500 .
C35 C36 1.348(15) .
C35 H35 0.9500 .
C36 C37 1.321(14) .
C36 H36 0.9500 .
C37 C38 1.431(15) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.3900 .
C39 C44 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.391(12) .
C45 C50 1.419(11) .
C46 C47 1.353(13) .
C46 H46 0.9500 .
C47 C48 1.362(13) .
C47 H47 0.9500 .
C48 C49 1.390(12) .
C48 H48 0.9500 .
C49 C50 1.362(12) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C52 1.381(10) .
C51 C56 1.400(10) .
C52 C53 1.390(10) .
C52 H52 0.9500 .
C53 C54 1.391(10) .
C53 H53 0.9500 .
C54 C55 1.387(11) .
C54 H54 0.9500 .
C55 C56 1.370(10) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C59 1.375(14) 2_475
C57 C58 1.397(13) .
C57 H57 0.9500 .
C58 C59 1.353(13) .
C58 H58 0.9500 .
C59 C57 1.375(14) 2_475
C59 H59 0.9500 .
