#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305108.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_4305108
loop_
_publ_author_name
'Wen-Hua Zhang'
'Ying-Lin Song'
'Zhen-Hong Wei'
'Ling-Ling Li'
'Yu-Jian Huang'
'Yong Zhang'
'Jian-Ping Lang'
_publ_contact_author_email       jplang@suda.edu.cn
_publ_contact_author_fax         86-512-65880089
_publ_contact_author_name        'Jian-Ping Lang'
_publ_contact_author_phone       86-512-65882865
_publ_section_title
;
Assembly of [(η5-C5Me5)MoS3Cu3]-Supported One-Dimensional Chains with
Single, Double, Triple, and Quadruple Strands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5332
_journal_page_last               5346
_journal_paper_doi               10.1021/ic8003454
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C23 H29 Br2 Cu3 Mo N2 S3'
_chemical_formula_sum            'C23 H29 Br2 Cu3 Mo N2 S3'
_chemical_formula_weight         876.04
_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                 106.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.538(4)
_cell_length_b                   8.8707(18)
_cell_length_c                   17.720(4)
_cell_measurement_reflns_used    8229
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.22
_cell_volume                     2788.9(11)
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26428
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.803
_exptl_absorpt_correction_T_max  0.5600
_exptl_absorpt_correction_T_min  0.2749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0538
_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)+(0.0199P)²+11.7281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                4363
_reflns_number_total             5092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003454-file003_7.cif
_cod_data_source_block           '[(h5-C5Me5)MoS3Cu3(m-bpp)(m-Br)Br]n'
_cod_original_cell_volume        2788.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305108
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 0.67068(3) 0.06968(6) 0.18195(3) 0.01877(14) Uani 1 1 d . . .
Cu1 Cu 0.68615(5) -0.12937(9) 0.07624(5) 0.0312(2) Uani 1 1 d . . .
Cu2 Cu 0.77330(5) -0.13810(9) 0.24519(5) 0.0326(2) Uani 1 1 d . . .
Cu3 Cu 0.79816(5) 0.14197(9) 0.15157(5) 0.0285(2) Uani 1 1 d . . .
Br1 Br 0.86578(4) -0.11238(8) 0.14586(4) 0.03221(19) Uani 1 1 d . . .
Br2 Br 0.67733(4) -0.32081(9) -0.01385(4) 0.0398(2) Uani 1 1 d . . .
S1 S 0.68654(9) 0.12063(19) 0.06079(9) 0.0256(4) Uani 1 1 d . . .
S2 S 0.65147(10) -0.18338(18) 0.18316(10) 0.0275(4) Uani 1 1 d . . .
S3 S 0.78497(9) 0.11077(19) 0.27248(9) 0.0252(4) Uani 1 1 d . . .
N1 N 0.8252(3) -0.3047(6) 0.3127(3) 0.0265(13) Uani 1 1 d . . .
N2 N 1.1342(3) -1.1984(6) 0.3663(3) 0.0247(12) Uani 1 1 d . . .
C1 C 0.8784(4) -0.3908(7) 0.2976(4) 0.0298(16) Uani 1 1 d . . .
H1 H 0.8924 -0.3716 0.2510 0.036 Uiso 1 1 calc R . .
C2 C 0.9141(4) -0.5066(7) 0.3464(4) 0.0304(16) Uani 1 1 d . . .
H2 H 0.9527 -0.5626 0.3338 0.037 Uiso 1 1 calc R . .
C3 C 0.8937(4) -0.5410(7) 0.4133(4) 0.0252(15) Uani 1 1 d . . .
C4 C 0.8370(4) -0.4551(7) 0.4272(4) 0.0295(16) Uani 1 1 d . . .
H4 H 0.8198 -0.4768 0.4716 0.035 Uiso 1 1 calc R . .
C5 C 0.8050(4) -0.3385(7) 0.3778(4) 0.0285(16) Uani 1 1 d . . .
H5 H 0.7672 -0.2794 0.3901 0.034 Uiso 1 1 calc R . .
C6 C 0.9312(4) -0.6590(8) 0.4722(4) 0.0349(17) Uani 1 1 d . . .
H6A H 0.8920 -0.7329 0.4750 0.042 Uiso 1 1 calc R . .
H6B H 0.9484 -0.6092 0.5244 0.042 Uiso 1 1 calc R . .
C7 C 0.9983(4) -0.7484(8) 0.4611(5) 0.0383(18) Uani 1 1 d . . .
H7A H 1.0328 -0.6787 0.4449 0.046 Uiso 1 1 calc R . .
H7B H 1.0264 -0.7946 0.5120 0.046 Uiso 1 1 calc R . .
C8 C 0.9731(4) -0.8696(8) 0.4001(5) 0.0388(18) Uani 1 1 d . . .
H8A H 0.9505 -0.8204 0.3485 0.047 Uiso 1 1 calc R . .
H8B H 0.9328 -0.9282 0.4129 0.047 Uiso 1 1 calc R . .
C9 C 1.0329(4) -0.9805(8) 0.3905(4) 0.0327(17) Uani 1 1 d . . .
C10 C 1.1097(4) -0.9716(8) 0.4280(4) 0.0351(18) Uani 1 1 d . . .
H10 H 1.1290 -0.8911 0.4634 0.042 Uiso 1 1 calc R . .
C11 C 1.1585(4) -1.0804(7) 0.4140(4) 0.0284(16) Uani 1 1 d . . .
H11 H 1.2110 -1.0704 0.4392 0.034 Uiso 1 1 calc R . .
C12 C 1.0596(4) -1.2051(8) 0.3311(4) 0.0293(16) Uani 1 1 d . . .
H12 H 1.0408 -1.2879 0.2970 0.035 Uiso 1 1 calc R . .
C13 C 1.0090(4) -1.1012(8) 0.3410(4) 0.0340(17) Uani 1 1 d . . .
H13 H 0.9571 -1.1123 0.3136 0.041 Uiso 1 1 calc R . .
C14 C 0.6276(4) 0.3050(7) 0.2137(4) 0.0302(16) Uani 1 1 d . . .
C15 C 0.5753(4) 0.2589(7) 0.1428(4) 0.0283(16) Uani 1 1 d . . .
C16 C 0.5414(4) 0.1244(8) 0.1586(4) 0.0254(15) Uani 1 1 d . . .
C17 C 0.5705(4) 0.0892(8) 0.2404(4) 0.0290(16) Uani 1 1 d . . .
C18 C 0.6244(4) 0.2012(8) 0.2750(4) 0.0269(15) Uani 1 1 d . . .
C19 C 0.6770(5) 0.4415(8) 0.2260(6) 0.055(2) Uani 1 1 d . . .
H19A H 0.6853 0.4708 0.1759 0.082 Uiso 1 1 calc R . .
H19B H 0.7255 0.4187 0.2646 0.082 Uiso 1 1 calc R . .
H19C H 0.6525 0.5245 0.2456 0.082 Uiso 1 1 calc R . .
C20 C 0.5531(4) 0.3443(9) 0.0670(4) 0.043(2) Uani 1 1 d . . .
H20A H 0.5877 0.4291 0.0701 0.064 Uiso 1 1 calc R . .
H20B H 0.5016 0.3824 0.0573 0.064 Uiso 1 1 calc R . .
H20C H 0.5554 0.2774 0.0237 0.064 Uiso 1 1 calc R . .
C21 C 0.4792(4) 0.0370(9) 0.1024(4) 0.0412(19) Uani 1 1 d . . .
H21A H 0.4312 0.0596 0.1127 0.062 Uiso 1 1 calc R . .
H21B H 0.4898 -0.0711 0.1096 0.062 Uiso 1 1 calc R . .
H21C H 0.4762 0.0656 0.0481 0.062 Uiso 1 1 calc R . .
C22 C 0.5437(5) -0.0327(9) 0.2831(5) 0.045(2) Uani 1 1 d . . .
H22A H 0.5826 -0.0549 0.3325 0.068 Uiso 1 1 calc R . .
H22B H 0.5332 -0.1235 0.2502 0.068 Uiso 1 1 calc R . .
H22C H 0.4976 0.0000 0.2947 0.068 Uiso 1 1 calc R . .
C23 C 0.6642(4) 0.2174(10) 0.3616(4) 0.045(2) Uani 1 1 d . . .
H23A H 0.6284 0.2526 0.3890 0.067 Uiso 1 1 calc R . .
H23B H 0.7052 0.2907 0.3691 0.067 Uiso 1 1 calc R . .
H23C H 0.6849 0.1196 0.3832 0.067 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Mo1 S3 105.47(6) . . ?
S2 Mo1 S1 105.44(6) . . ?
S3 Mo1 S1 106.33(7) . . ?
S2 Mo1 C14 143.72(18) . . ?
S3 Mo1 C14 90.02(18) . . ?
S1 Mo1 C14 101.10(18) . . ?
S2 Mo1 C16 92.90(17) . . ?
S3 Mo1 C16 141.02(16) . . ?
S1 Mo1 C16 101.22(17) . . ?
C14 Mo1 C16 57.6(2) . . ?
S2 Mo1 C18 112.92(18) . . ?
S3 Mo1 C18 83.24(17) . . ?
S1 Mo1 C18 136.31(17) . . ?
C14 Mo1 C18 35.4(2) . . ?
C16 Mo1 C18 57.8(2) . . ?
S2 Mo1 C17 85.62(17) . . ?
S3 Mo1 C17 111.37(17) . . ?
S1 Mo1 C17 136.08(17) . . ?
C14 Mo1 C17 58.1(2) . . ?
C16 Mo1 C17 35.0(2) . . ?
C18 Mo1 C17 34.7(2) . . ?
S2 Mo1 C15 126.25(18) . . ?
S3 Mo1 C15 123.29(18) . . ?
S1 Mo1 C15 82.78(17) . . ?
C14 Mo1 C15 34.5(2) . . ?
C16 Mo1 C15 34.6(2) . . ?
C18 Mo1 C15 58.1(2) . . ?
C17 Mo1 C15 58.0(2) . . ?
S2 Mo1 Cu1 53.00(5) . . ?
S3 Mo1 Cu1 109.52(5) . . ?
S1 Mo1 Cu1 53.16(5) . . ?
C14 Mo1 Cu1 150.60(17) . . ?
C16 Mo1 Cu1 109.00(16) . . ?
C18 Mo1 Cu1 162.46(17) . . ?
C17 Mo1 Cu1 127.88(17) . . ?
C15 Mo1 Cu1 119.02(17) . . ?
S2 Mo1 Cu3 113.09(5) . . ?
S3 Mo1 Cu3 53.44(5) . . ?
S1 Mo1 Cu3 53.04(5) . . ?
C14 Mo1 Cu3 102.56(17) . . ?
C16 Mo1 Cu3 146.55(17) . . ?
C18 Mo1 Cu3 123.04(17) . . ?
C17 Mo1 Cu3 157.65(17) . . ?
C15 Mo1 Cu3 113.51(17) . . ?
Cu1 Mo1 Cu3 74.45(4) . . ?
S2 Mo1 Cu2 53.50(5) . . ?
S3 Mo1 Cu2 53.77(5) . . ?
S1 Mo1 Cu2 105.16(5) . . ?
C14 Mo1 Cu2 139.87(18) . . ?
C16 Mo1 Cu2 141.62(17) . . ?
C18 Mo1 Cu2 114.05(16) . . ?
C17 Mo1 Cu2 114.91(16) . . ?
C15 Mo1 Cu2 171.96(16) . . ?
Cu1 Mo1 Cu2 67.93(4) . . ?
Cu3 Mo1 Cu2 71.42(3) . . ?
S2 Cu1 S1 109.29(7) . . ?
S2 Cu1 Br2 116.87(6) . . ?
S1 Cu1 Br2 130.44(6) . . ?
S2 Cu1 Mo1 54.80(5) . . ?
S1 Cu1 Mo1 55.26(5) . . ?
Br2 Cu1 Mo1 168.70(5) . . ?
S2 Cu1 Cu2 48.74(5) . . ?
S1 Cu1 Cu2 97.44(5) . . ?
Br2 Cu1 Cu2 126.12(4) . . ?
Mo1 Cu1 Cu2 56.08(3) . . ?
N1 Cu2 S2 114.13(17) . . ?
N1 Cu2 S3 127.19(17) . . ?
S2 Cu2 S3 107.49(7) . . ?
N1 Cu2 Mo1 160.55(17) . . ?
S2 Cu2 Mo1 54.58(5) . . ?
S3 Cu2 Mo1 54.78(5) . . ?
N1 Cu2 Br1 99.37(16) . . ?
S2 Cu2 Br1 114.81(6) . . ?
S3 Cu2 Br1 90.97(5) . . ?
Mo1 Cu2 Br1 99.94(3) . . ?
N1 Cu2 Cu1 131.40(16) . . ?
S2 Cu2 Cu1 48.15(5) . . ?
S3 Cu2 Cu1 100.45(5) . . ?
Mo1 Cu2 Cu1 55.99(3) . . ?
Br1 Cu2 Cu1 67.45(3) . . ?
N2 Cu3 S1 116.37(17) 2_765 . ?
N2 Cu3 S3 119.43(16) 2_765 . ?
S1 Cu3 S3 110.07(7) . . ?
N2 Cu3 Br1 106.26(16) 2_765 . ?
S1 Cu3 Br1 104.80(6) . . ?
S3 Cu3 Br1 96.75(6) . . ?
N2 Cu3 Mo1 148.26(16) 2_765 . ?
S1 Cu3 Mo1 55.29(5) . . ?
S3 Cu3 Mo1 54.94(5) . . ?
Br1 Cu3 Mo1 105.46(4) . . ?
Cu3 Br1 Cu2 69.87(3) . . ?
Cu3 S1 Cu1 91.78(7) . . ?
Cu3 S1 Mo1 71.68(6) . . ?
Cu1 S1 Mo1 71.59(5) . . ?
Cu1 S2 Cu2 83.11(7) . . ?
Cu1 S2 Mo1 72.20(5) . . ?
Cu2 S2 Mo1 71.92(6) . . ?
Cu3 S3 Cu2 86.92(6) . . ?
Cu3 S3 Mo1 71.63(6) . . ?
Cu2 S3 Mo1 71.45(5) . . ?
C1 N1 C5 116.8(6) . . ?
C1 N1 Cu2 124.5(5) . . ?
C5 N1 Cu2 118.7(4) . . ?
C11 N2 C12 116.1(6) . . ?
C11 N2 Cu3 123.2(4) . 2_735 ?
C12 N2 Cu3 120.6(5) . 2_735 ?
N1 C1 C2 123.1(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 116.4(6) . . ?
C4 C3 C6 119.0(6) . . ?
C2 C3 C6 124.5(6) . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 122.5(6) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C3 C6 C7 120.1(6) . . ?
C3 C6 H6A 107.3 . . ?
C7 C6 H6A 107.3 . . ?
C3 C6 H6B 107.3 . . ?
C7 C6 H6B 107.3 . . ?
H6A C6 H6B 106.9 . . ?
C8 C7 C6 111.6(6) . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 117.3(6) . . ?
C7 C8 H8A 108.0 . . ?
C9 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
C9 C8 H8B 108.0 . . ?
H8A C8 H8B 107.2 . . ?
C13 C9 C10 116.5(6) . . ?
C13 C9 C8 117.6(6) . . ?
C10 C9 C8 125.9(6) . . ?
C9 C10 C11 120.3(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
N2 C11 C10 122.5(6) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N2 C12 C13 124.3(7) . . ?
N2 C12 H12 117.8 . . ?
C13 C12 H12 117.8 . . ?
C12 C13 C9 120.3(7) . . ?
C12 C13 H13 119.9 . . ?
C9 C13 H13 119.9 . . ?
C15 C14 C18 108.6(6) . . ?
C15 C14 C19 126.9(7) . . ?
C18 C14 C19 124.5(7) . . ?
C15 C14 Mo1 73.9(4) . . ?
C18 C14 Mo1 72.8(4) . . ?
C19 C14 Mo1 121.1(5) . . ?
C14 C15 C16 107.4(6) . . ?
C14 C15 C20 126.5(7) . . ?
C16 C15 C20 125.7(6) . . ?
C14 C15 Mo1 71.6(4) . . ?
C16 C15 Mo1 71.6(4) . . ?
C20 C15 Mo1 127.3(5) . . ?
C15 C16 C17 109.1(6) . . ?
C15 C16 C21 127.1(6) . . ?
C17 C16 C21 123.6(6) . . ?
C15 C16 Mo1 73.8(4) . . ?
C17 C16 Mo1 73.2(4) . . ?
C21 C16 Mo1 123.7(5) . . ?
C18 C17 C16 107.4(6) . . ?
C18 C17 C22 126.0(6) . . ?
C16 C17 C22 126.3(7) . . ?
C18 C17 Mo1 72.5(4) . . ?
C16 C17 Mo1 71.8(4) . . ?
C22 C17 Mo1 126.0(5) . . ?
C17 C18 C14 107.5(6) . . ?
C17 C18 C23 125.8(6) . . ?
C14 C18 C23 126.4(7) . . ?
C17 C18 Mo1 72.9(4) . . ?
C14 C18 Mo1 71.8(4) . . ?
C23 C18 Mo1 125.9(5) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 S2 2.2740(17) . ?
Mo1 S3 2.2857(19) . ?
Mo1 S1 2.2948(17) . ?
Mo1 C14 2.360(6) . ?
Mo1 C16 2.362(6) . ?
Mo1 C18 2.374(6) . ?
Mo1 C17 2.379(6) . ?
Mo1 C15 2.390(6) . ?
Mo1 Cu1 2.6496(10) . ?
Mo1 Cu3 2.6501(11) . ?
Mo1 Cu2 2.6524(11) . ?
Cu1 S2 2.222(2) . ?
Cu1 S1 2.2348(19) . ?
Cu1 Br2 2.3038(11) . ?
Cu1 Cu2 2.9621(15) . ?
Cu2 N1 1.969(5) . ?
Cu2 S2 2.243(2) . ?
Cu2 S3 2.2569(19) . ?
Cu2 Br1 2.7999(13) . ?
Cu3 N2 1.977(5) 2_765 ?
Cu3 S1 2.231(2) . ?
Cu3 S3 2.2429(19) . ?
Cu3 Br1 2.5973(12) . ?
N1 C1 1.334(8) . ?
N1 C5 1.346(8) . ?
N2 C11 1.339(8) . ?
N2 C12 1.344(8) . ?
N2 Cu3 1.977(5) 2_735 ?
C1 C2 1.381(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(9) . ?
C3 C6 1.499(9) . ?
C4 C5 1.374(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.534(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.500(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.527(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C13 1.374(10) . ?
C9 C10 1.387(10) . ?
C10 C11 1.393(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.362(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.407(10) . ?
C14 C18 1.438(9) . ?
C14 C19 1.495(10) . ?
C15 C16 1.415(9) . ?
C15 C20 1.492(9) . ?
C16 C17 1.426(9) . ?
C16 C21 1.502(9) . ?
C17 C18 1.416(10) . ?
C17 C22 1.486(9) . ?
C18 C23 1.505(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7A Br1 0.99 2.87 3.764(8) 151.0 2_745 ?
