#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305106.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_4305106
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         'C68 H78 Br4 Cu6 Mo2 N8 S6'
_chemical_formula_sum            'C68 H78 Br4 Cu6 Mo2 N8 S6'
_chemical_formula_weight         2092.50
_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                94.63(3)
_cell_angle_beta                 100.67(3)
_cell_angle_gamma                103.06(3)
_cell_formula_units_Z            2
_cell_length_a                   11.288(2)
_cell_length_b                   18.141(4)
_cell_length_c                   20.997(4)
_cell_measurement_reflns_used    7876
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.00
_cell_volume                     4082.2(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1088
_diffrn_reflns_av_sigmaI/netI    0.1347
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26683
_diffrn_reflns_theta_full        20.39
_diffrn_reflns_theta_max         20.39
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  0.6716
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     564
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0992
_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)+(0.1161P)²+12.4736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.2619
_reflns_number_gt                5177
_reflns_number_total             7900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003454-file003_5.cif
_cod_data_source_block
{[{(h5-C5Me5)MoS3Cu3}2(m-bpe)3(bpe)Br4].0.35DMF}n
_cod_database_code               4305106
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 2.85103(17) -0.18413(10) 0.56445(8) 0.0323(5) Uani 1 1 d U . .
Mo2 Mo 1.79431(16) 0.17446(10) 0.91230(8) 0.0335(5) Uani 1 1 d U . .
Cu1 Cu 2.7687(3) -0.32899(15) 0.50435(13) 0.0498(8) Uani 1 1 d U . .
Cu2 Cu 2.6088(2) -0.20319(14) 0.56428(12) 0.0416(7) Uani 1 1 d U . .
Cu3 Cu 2.7558(2) -0.16075(14) 0.44596(12) 0.0372(7) Uani 1 1 d U . .
Cu4 Cu 1.8781(3) 0.32163(15) 0.89586(14) 0.0524(8) Uani 1 1 d U . .
Cu5 Cu 2.0343(2) 0.17270(14) 0.93146(12) 0.0384(7) Uani 1 1 d U . .
Cu6 Cu 1.8567(3) 0.22523(15) 1.04165(12) 0.0467(8) Uani 1 1 d U . .
Br1 Br 2.8917(3) -0.42275(16) 0.53268(16) 0.0880(10) Uani 1 1 d U . .
Br2 Br 2.6600(2) -0.13846(14) 0.34634(10) 0.0509(7) Uani 1 1 d U . .
Br3 Br 1.7726(3) 0.37783(15) 0.80426(16) 0.0811(10) Uani 1 1 d U . .
Br4 Br 1.7049(3) 0.19890(16) 1.11613(12) 0.0659(8) Uani 1 1 d U . .
S1 S 2.8891(5) -0.2324(3) 0.4678(3) 0.0447(15) Uani 1 1 d U . .
S2 S 2.7232(5) -0.2827(3) 0.5973(3) 0.0396(14) Uani 1 1 d U . .
S3 S 2.7301(5) -0.1009(3) 0.5364(3) 0.0386(14) Uani 1 1 d U . .
S4 S 1.7554(5) 0.2786(3) 0.9636(3) 0.0447(15) Uani 1 1 d U . .
S5 S 1.9327(5) 0.2205(3) 0.8499(3) 0.0401(14) Uani 1 1 d U . .
S6 S 1.9031(5) 0.1233(3) 0.9934(2) 0.0350(13) Uani 1 1 d U . .
N1 N 2.4438(10) -0.2512(8) 0.4998(6) 0.046(5) Uani 1 1 d GU . .
C1 C 2.4031(13) -0.2137(7) 0.4481(7) 0.056(7) Uani 1 1 d GU . .
H1 H 2.4555 -0.1682 0.4398 0.067 Uiso 1 1 calc R . .
C2 C 2.2857(14) -0.2427(9) 0.4085(6) 0.066(7) Uani 1 1 d GU . .
H2 H 2.2578 -0.2170 0.3731 0.079 Uiso 1 1 calc R . .
C3 C 2.2089(11) -0.3093(9) 0.4206(7) 0.067(7) Uani 1 1 d GU . .
C4 C 2.2497(13) -0.3468(7) 0.4724(8) 0.058(7) Uani 1 1 d GU . .
H4 H 2.1972 -0.3923 0.4807 0.070 Uiso 1 1 calc R . .
C5 C 2.3671(14) -0.3178(8) 0.5120(6) 0.068(7) Uani 1 1 d GU . .
H5 H 2.3949 -0.3434 0.5474 0.082 Uiso 1 1 calc R . .
C6 C 2.071(2) -0.3453(16) 0.3737(13) 0.076(8) Uani 1 1 d U . .
H6A H 2.0668 -0.3962 0.3514 0.091 Uiso 1 1 calc R . .
H6B H 2.0062 -0.3510 0.4004 0.091 Uiso 1 1 calc R . .
C7 C 2.047(3) -0.2889(19) 0.3213(16) 0.106(11) Uani 1 1 d U . .
H7A H 2.0507 -0.2377 0.3433 0.127 Uiso 1 1 calc R . .
H7B H 2.1095 -0.2838 0.2937 0.127 Uiso 1 1 calc R . .
C8 C 1.9130(18) -0.3259(15) 0.2790(12) 0.108(11) Uani 1 1 d GU . .
C9 C 1.814(3) -0.2949(12) 0.2876(12) 0.147(8) Uani 1 1 d GU . .
H9 H 1.8285 -0.2498 0.3172 0.176 Uiso 1 1 calc R . .
C10 C 1.695(2) -0.3299(14) 0.2529(13) 0.147(8) Uani 1 1 d GU . .
H10 H 1.6271 -0.3087 0.2587 0.176 Uiso 1 1 calc R . .
N2 N 1.6738(17) -0.3959(14) 0.2096(11) 0.114(9) Uani 1 1 d GU . .
C11 C 1.773(2) -0.4269(12) 0.2010(11) 0.147(8) Uani 1 1 d GU . .
H11 H 1.7583 -0.4720 0.1714 0.176 Uiso 1 1 calc R . .
C12 C 1.892(2) -0.3918(15) 0.2358(13) 0.147(8) Uani 1 1 d GU . .
H12 H 1.9597 -0.4130 0.2299 0.176 Uiso 1 1 calc R . .
N3 N 2.5326(12) -0.1567(7) 0.6382(6) 0.047(5) Uani 1 1 d GU . .
C13 C 2.5185(13) -0.1881(6) 0.6954(6) 0.048(6) Uani 1 1 d GU . .
H13 H 2.5400 -0.2350 0.7024 0.058 Uiso 1 1 calc R . .
C14 C 2.4729(15) -0.1509(8) 0.7424(5) 0.065(7) Uani 1 1 d GU . .
H14 H 2.4633 -0.1724 0.7815 0.078 Uiso 1 1 calc R . .
C15 C 2.4415(14) -0.0824(8) 0.7323(6) 0.042(6) Uani 1 1 d GU . .
C16 C 2.4556(14) -0.0510(7) 0.6751(7) 0.059(7) Uani 1 1 d GU . .
H16 H 2.4341 -0.0042 0.6681 0.070 Uiso 1 1 calc R . .
C17 C 2.5012(14) -0.0882(8) 0.6280(6) 0.056(7) Uani 1 1 d GU . .
H17 H 2.5108 -0.0668 0.5889 0.067 Uiso 1 1 calc R . .
C18 C 2.3862(19) -0.0430(13) 0.7833(11) 0.047(6) Uani 1 1 d U . .
H18A H 2.4095 -0.0609 0.8261 0.057 Uiso 1 1 calc R . .
H18B H 2.4215 0.0129 0.7883 0.057 Uiso 1 1 calc R . .
C19 C 2.247(2) -0.0598(13) 0.7635(10) 0.047(6) Uani 1 1 d U . .
H19A H 2.2109 -0.1140 0.7666 0.057 Uiso 1 1 calc R . .
H19B H 2.2234 -0.0509 0.7175 0.057 Uiso 1 1 calc R . .
C20 C 2.1950(13) -0.0080(7) 0.8082(6) 0.049(6) Uani 1 1 d GU . .
C21 C 2.1493(13) -0.0314(6) 0.8623(6) 0.043(6) Uani 1 1 d GU . .
H21 H 2.1505 -0.0808 0.8740 0.052 Uiso 1 1 calc R . .
C22 C 2.1018(12) 0.0174(7) 0.8993(5) 0.042(6) Uani 1 1 d GU . .
H22 H 2.0706 0.0014 0.9363 0.050 Uiso 1 1 calc R . .
N4 N 2.1001(12) 0.0897(6) 0.8822(6) 0.040(4) Uani 1 1 d GU . .
C23 C 2.1458(13) 0.1131(6) 0.8281(6) 0.061(7) Uani 1 1 d GU . .
H23 H 2.1446 0.1625 0.8165 0.073 Uiso 1 1 calc R . .
C24 C 2.1932(13) 0.0643(8) 0.7912(6) 0.046(6) Uani 1 1 d GU . .
H24 H 2.2245 0.0803 0.7542 0.055 Uiso 1 1 calc R . .
N5 N 2.2065(12) 0.2395(8) 0.9671(8) 0.052(5) Uani 1 1 d GU . .
C25 C 2.2855(16) 0.2280(9) 1.0226(8) 0.088(9) Uani 1 1 d GU . .
H25 H 2.2572 0.1888 1.0475 0.105 Uiso 1 1 calc R . .
C26 C 2.4057(15) 0.2741(12) 1.0415(8) 0.080(8) Uani 1 1 d GU . .
H26 H 2.4597 0.2663 1.0794 0.096 Uiso 1 1 calc R . .
C27 C 2.4470(13) 0.3315(11) 1.0051(11) 0.123(13) Uani 1 1 d GU . .
C28 C 2.3680(19) 0.3430(10) 0.9496(10) 0.114(12) Uani 1 1 d GU . .
H28 H 2.3962 0.3823 0.9247 0.137 Uiso 1 1 calc R . .
C29 C 2.2478(17) 0.2969(10) 0.9306(7) 0.087(9) Uani 1 1 d GU . .
H29 H 2.1938 0.3048 0.8927 0.105 Uiso 1 1 calc R . .
C30 C 2.578(3) 0.3928(19) 1.0294(16) 0.107(11) Uani 1 1 d U . .
H30A H 2.5695 0.4316 1.0630 0.128 Uiso 1 1 calc R . .
H30B H 2.6403 0.3666 1.0501 0.128 Uiso 1 1 calc R . .
C31 C 2.623(3) 0.4307(18) 0.9773(16) 0.095(10) Uani 1 1 d U . .
H31A H 2.5620 0.4581 0.9571 0.114 Uiso 1 1 calc R . .
H31B H 2.6307 0.3921 0.9432 0.114 Uiso 1 1 calc R . .
C32 C 2.7517(15) 0.4886(11) 1.0028(10) 0.080(8) Uani 1 1 d GU . .
C33 C 2.831(2) 0.4733(9) 1.0562(10) 0.124(13) Uani 1 1 d GU . .
H33 H 2.8089 0.4273 1.0745 0.149 Uiso 1 1 calc R . .
C34 C 2.9443(18) 0.5253(12) 1.0827(8) 0.095(5) Uani 1 1 d GU . .
H34 H 2.9988 0.5149 1.1192 0.114 Uiso 1 1 calc R . .
N6 N 2.9773(14) 0.5927(10) 1.0558(9) 0.095(5) Uani 1 1 d GU . .
C35 C 2.8975(19) 0.6079(9) 1.0025(9) 0.095(5) Uani 1 1 d GU . .
H35 H 2.9201 0.6540 0.9841 0.114 Uiso 1 1 calc R . .
C36 C 2.7847(17) 0.5559(12) 0.9760(8) 0.104(11) Uani 1 1 d GU . .
H36 H 2.7302 0.5663 0.9395 0.125 Uiso 1 1 calc R . .
N7 N 2.0005(13) 0.2878(8) 1.1130(7) 0.063(6) Uani 1 1 d GU . .
C37 C 2.1114(16) 0.2658(8) 1.1296(8) 0.091(5) Uani 1 1 d GU . .
H37 H 2.1198 0.2191 1.1093 0.109 Uiso 1 1 calc R . .
C38 C 2.2099(13) 0.3123(11) 1.1757(9) 0.091(5) Uani 1 1 d GU . .
H38 H 2.2857 0.2972 1.1870 0.109 Uiso 1 1 calc R . .
C39 C 2.1976(15) 0.3807(10) 1.2054(7) 0.072(8) Uani 1 1 d GU . .
C40 C 2.0868(18) 0.4027(8) 1.1889(8) 0.091(5) Uani 1 1 d GU . .
H40 H 2.0784 0.4494 1.2091 0.109 Uiso 1 1 calc R . .
C41 C 1.9882(14) 0.3562(9) 1.1427(8) 0.091(5) Uani 1 1 d GU . .
H41 H 1.9125 0.3713 1.1314 0.109 Uiso 1 1 calc R . .
C42 C 2.308(3) 0.433(2) 1.2581(18) 0.121(12) Uani 1 1 d U . .
H42A H 2.3622 0.4013 1.2775 0.145 Uiso 1 1 calc R . .
H42B H 2.3584 0.4708 1.2358 0.145 Uiso 1 1 calc R . .
C43 C 2.272(3) 0.4759(19) 1.3123(16) 0.105(11) Uani 1 1 d U . .
H43A H 2.2254 0.4399 1.3373 0.126 Uiso 1 1 calc R . .
H43B H 2.2190 0.5093 1.2946 0.126 Uiso 1 1 calc R . .
C44 C 2.3954(13) 0.5245(9) 1.3569(8) 0.080(8) Uani 1 1 d GU . .
C45 C 2.4655(16) 0.4905(7) 1.4018(9) 0.083(4) Uani 1 1 d GU . .
H45 H 2.4383 0.4377 1.4051 0.100 Uiso 1 1 calc R . .
C46 C 2.5756(15) 0.5338(8) 1.4418(7) 0.083(4) Uani 1 1 d GU . .
H46 H 2.6235 0.5106 1.4725 0.100 Uiso 1 1 calc R . .
N8 N 2.6154(12) 0.6110(8) 1.4370(7) 0.061(6) Uani 1 1 d GU . .
C47 C 2.5453(16) 0.6450(7) 1.3922(8) 0.083(4) Uani 1 1 d GU . .
H47 H 2.5725 0.6978 1.3889 0.100 Uiso 1 1 calc R . .
C48 C 2.4352(15) 0.6017(10) 1.3521(8) 0.083(4) Uani 1 1 d GU . .
H48 H 2.3873 0.6250 1.3215 0.100 Uiso 1 1 calc R . .
C49 C 3.0711(8) -0.1764(5) 0.6101(4) 0.045(6) Uani 1 1 d GU . .
C50 C 3.0034(8) -0.1939(5) 0.6601(4) 0.037(5) Uani 1 1 d GU . .
C51 C 2.9536(8) -0.1307(5) 0.6754(4) 0.042(6) Uani 1 1 d GU . .
C52 C 2.9905(9) -0.0743(5) 0.6348(4) 0.046(6) Uani 1 1 d GU . .
C53 C 3.0631(9) -0.1025(5) 0.5945(4) 0.052(6) Uani 1 1 d GU . .
C54 C 3.1395(13) -0.2275(7) 0.5790(7) 0.064(7) Uani 1 1 d GU . .
H54A H 3.1579 -0.2091 0.5384 0.096 Uiso 1 1 calc R . .
H54B H 3.0874 -0.2798 0.5693 0.096 Uiso 1 1 calc R . .
H54C H 3.2173 -0.2266 0.6092 0.096 Uiso 1 1 calc R . .
C55 C 2.9872(13) -0.2667(7) 0.6916(6) 0.062(7) Uani 1 1 d GU . .
H55A H 3.0443 -0.2577 0.7343 0.093 Uiso 1 1 calc R . .
H55B H 3.0055 -0.3067 0.6635 0.093 Uiso 1 1 calc R . .
H55C H 2.9014 -0.2830 0.6973 0.093 Uiso 1 1 calc R . .
C56 C 2.8753(13) -0.1247(7) 0.7259(6) 0.061(7) Uani 1 1 d GU . .
H56A H 2.8426 -0.1756 0.7374 0.091 Uiso 1 1 calc R . .
H56B H 2.8059 -0.1032 0.7080 0.091 Uiso 1 1 calc R . .
H56C H 2.9265 -0.0915 0.7651 0.091 Uiso 1 1 calc R . .
C57 C 2.9583(14) 0.0023(7) 0.6346(7) 0.056(7) Uani 1 1 d GU . .
H57A H 2.9818 0.0293 0.6792 0.084 Uiso 1 1 calc R . .
H57B H 2.8686 -0.0054 0.6184 0.084 Uiso 1 1 calc R . .
H57C H 3.0036 0.0327 0.6062 0.084 Uiso 1 1 calc R . .
C58 C 3.1216(14) -0.0612(7) 0.5438(7) 0.072(8) Uani 1 1 d GU . .
H58A H 3.1009 -0.0117 0.5423 0.108 Uiso 1 1 calc R . .
H58B H 3.0896 -0.0918 0.5009 0.108 Uiso 1 1 calc R . .
H58C H 3.2121 -0.0534 0.5555 0.108 Uiso 1 1 calc R . .
C59 C 1.5766(9) 0.1067(5) 0.8996(4) 0.046(6) Uani 1 1 d GU . .
C60 C 1.5839(8) 0.1512(5) 0.8472(4) 0.039(5) Uani 1 1 d GU . .
C61 C 1.6570(9) 0.1231(5) 0.8075(4) 0.035(5) Uani 1 1 d GU . .
C62 C 1.6949(9) 0.0612(5) 0.8353(5) 0.050(6) Uani 1 1 d GU . .
C63 C 1.6451(9) 0.0511(5) 0.8922(5) 0.047(6) Uani 1 1 d GU . .
C64 C 1.5079(14) 0.1168(8) 0.9536(7) 0.082(9) Uani 1 1 d GU . .
H64A H 1.5538 0.1052 0.9944 0.123 Uiso 1 1 calc R . .
H64B H 1.4247 0.0822 0.9421 0.123 Uiso 1 1 calc R . .
H64C H 1.5006 0.1697 0.9593 0.123 Uiso 1 1 calc R . .
C65 C 1.5245(13) 0.2169(8) 0.8358(7) 0.050(6) Uani 1 1 d GU . .
H65A H 1.5130 0.2397 0.8774 0.076 Uiso 1 1 calc R . .
H65B H 1.4435 0.1983 0.8057 0.076 Uiso 1 1 calc R . .
H65C H 1.5783 0.2554 0.8167 0.076 Uiso 1 1 calc R . .
C66 C 1.6890(14) 0.1535(8) 0.7464(7) 0.092(10) Uani 1 1 d GU . .
H66A H 1.7502 0.1291 0.7320 0.139 Uiso 1 1 calc R . .
H66B H 1.7239 0.2088 0.7557 0.139 Uiso 1 1 calc R . .
H66C H 1.6136 0.1425 0.7119 0.139 Uiso 1 1 calc R . .
C67 C 1.7740(14) 0.0143(8) 0.8091(7) 0.073(8) Uani 1 1 d GU . .
H67A H 1.7230 -0.0223 0.7718 0.110 Uiso 1 1 calc R . .
H67B H 1.8081 -0.0132 0.8434 0.110 Uiso 1 1 calc R . .
H67C H 1.8423 0.0481 0.7948 0.110 Uiso 1 1 calc R . .
C68 C 1.6621(15) -0.0083(8) 0.9371(7) 0.078(8) Uani 1 1 d GU . .
H68A H 1.6827 0.0155 0.9826 0.118 Uiso 1 1 calc R . .
H68B H 1.7298 -0.0305 0.9281 0.118 Uiso 1 1 calc R . .
H68C H 1.5849 -0.0486 0.9297 0.118 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'
Br Br -0.2901 2.4595 '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 105.0(2) . . ?
S2 Mo1 S1 105.6(2) . . ?
S3 Mo1 S1 105.3(2) . . ?
S2 Mo1 C51 92.7(3) . . ?
S3 Mo1 C51 101.5(3) . . ?
S1 Mo1 C51 142.0(3) . . ?
S2 Mo1 C52 126.0(3) . . ?
S3 Mo1 C52 84.6(3) . . ?
S1 Mo1 C52 123.1(3) . . ?
C51 Mo1 C52 34.22(15) . . ?
S2 Mo1 C50 85.1(3) . . ?
S3 Mo1 C50 135.6(3) . . ?
S1 Mo1 C50 113.5(3) . . ?
C51 Mo1 C50 34.13(15) . . ?
C52 Mo1 C50 56.6(2) . . ?
S2 Mo1 C53 141.3(3) . . ?
S3 Mo1 C53 103.9(3) . . ?
S1 Mo1 C53 90.8(3) . . ?
C51 Mo1 C53 56.5(2) . . ?
C52 Mo1 C53 33.96(15) . . ?
C50 Mo1 C53 56.2(2) . . ?
S2 Mo1 C49 111.6(3) . . ?
S3 Mo1 C49 137.3(3) . . ?
S1 Mo1 C49 85.7(3) . . ?
C51 Mo1 C49 56.4(2) . . ?
C52 Mo1 C49 56.3(2) . . ?
C50 Mo1 C49 33.82(15) . . ?
C53 Mo1 C49 33.72(15) . . ?
S2 Mo1 Cu3 110.88(16) . . ?
S3 Mo1 Cu3 52.81(15) . . ?
S1 Mo1 Cu3 52.80(16) . . ?
C51 Mo1 Cu3 148.1(2) . . ?
C52 Mo1 Cu3 116.3(2) . . ?
C50 Mo1 Cu3 160.6(2) . . ?
C53 Mo1 Cu3 107.0(2) . . ?
C49 Mo1 Cu3 126.8(2) . . ?
S2 Mo1 Cu2 52.39(16) . . ?
S3 Mo1 Cu2 52.67(15) . . ?
S1 Mo1 Cu2 113.53(17) . . ?
C51 Mo1 Cu2 104.1(2) . . ?
C52 Mo1 Cu2 116.1(2) . . ?
C50 Mo1 Cu2 123.0(2) . . ?
C53 Mo1 Cu2 148.9(2) . . ?
C49 Mo1 Cu2 156.8(2) . . ?
Cu3 Mo1 Cu2 76.43(10) . . ?
S2 Mo1 Cu1 53.06(15) . . ?
S3 Mo1 Cu1 117.29(16) . . ?
S1 Mo1 Cu1 52.62(16) . . ?
C51 Mo1 Cu1 132.5(2) . . ?
C52 Mo1 Cu1 158.1(2) . . ?
C50 Mo1 Cu1 103.4(2) . . ?
C53 Mo1 Cu1 129.7(2) . . ?
C49 Mo1 Cu1 102.3(2) . . ?
Cu3 Mo1 Cu1 79.35(10) . . ?
Cu2 Mo1 Cu1 81.38(10) . . ?
S4 Mo2 S5 105.6(2) . . ?
S4 Mo2 S6 105.2(2) . . ?
S5 Mo2 S6 105.5(2) . . ?
S4 Mo2 C62 142.3(3) . . ?
S5 Mo2 C62 93.4(3) . . ?
S6 Mo2 C62 100.5(3) . . ?
S4 Mo2 C61 115.2(3) . . ?
S5 Mo2 C61 83.6(3) . . ?
S6 Mo2 C61 134.6(3) . . ?
C62 Mo2 C61 34.10(16) . . ?
S4 Mo2 C63 121.6(3) . . ?
S5 Mo2 C63 127.0(3) . . ?
S6 Mo2 C63 85.3(3) . . ?
C62 Mo2 C63 34.04(16) . . ?
C61 Mo2 C63 56.5(2) . . ?
S4 Mo2 C60 86.3(3) . . ?
S5 Mo2 C60 109.0(3) . . ?
S6 Mo2 C60 139.0(3) . . ?
C62 Mo2 C60 56.5(2) . . ?
C61 Mo2 C60 33.96(16) . . ?
C63 Mo2 C60 56.3(2) . . ?
S4 Mo2 C59 89.8(3) . . ?
S5 Mo2 C59 139.8(3) . . ?
S6 Mo2 C59 105.8(3) . . ?
C62 Mo2 C59 56.4(2) . . ?
C61 Mo2 C59 56.3(2) . . ?
C63 Mo2 C59 33.87(16) . . ?
C60 Mo2 C59 33.82(16) . . ?
S4 Mo2 Cu5 114.81(17) . . ?
S5 Mo2 Cu5 52.76(16) . . ?
S6 Mo2 Cu5 52.79(15) . . ?
C62 Mo2 Cu5 102.7(2) . . ?
C61 Mo2 Cu5 120.1(2) . . ?
C63 Mo2 Cu5 116.5(2) . . ?
C60 Mo2 Cu5 154.1(2) . . ?
C59 Mo2 Cu5 149.8(2) . . ?
S4 Mo2 Cu4 52.51(17) . . ?
S5 Mo2 Cu4 53.29(16) . . ?
S6 Mo2 Cu4 119.62(16) . . ?
C62 Mo2 Cu4 132.1(2) . . ?
C61 Mo2 Cu4 101.7(2) . . ?
C63 Mo2 Cu4 154.9(2) . . ?
C60 Mo2 Cu4 98.8(2) . . ?
C59 Mo2 Cu4 125.8(2) . . ?
Cu5 Mo2 Cu4 84.21(10) . . ?
S4 Mo2 Cu6 52.53(16) . . ?
S5 Mo2 Cu6 117.49(16) . . ?
S6 Mo2 Cu6 52.65(14) . . ?
C62 Mo2 Cu6 142.2(2) . . ?
C61 Mo2 Cu6 156.8(2) . . ?
C63 Mo2 Cu6 110.1(2) . . ?
C60 Mo2 Cu6 123.6(2) . . ?
C59 Mo2 Cu6 101.5(2) . . ?
Cu5 Mo2 Cu6 82.24(10) . . ?
Cu4 Mo2 Cu6 85.47(10) . . ?
N8 Cu1 S1 115(8) 1_544 . ?
N8 Cu1 S2 113(5) 1_544 . ?
S1 Cu1 S2 108.0(2) . . ?
N8 Cu1 Br1 105(6) 1_544 . ?
S1 Cu1 Br1 108.1(2) . . ?
S2 Cu1 Br1 107.34(19) . . ?
N8 Cu1 Mo1 136(6) 1_544 . ?
S1 Cu1 Mo1 54.42(15) . . ?
S2 Cu1 Mo1 53.66(15) . . ?
Br1 Cu1 Mo1 119.42(13) . . ?
N1 Cu2 N3 97.0(5) . . ?
N1 Cu2 S2 115.9(4) . . ?
N3 Cu2 S2 114.0(4) . . ?
N1 Cu2 S3 116.2(4) . . ?
N3 Cu2 S3 103.5(4) . . ?
S2 Cu2 S3 109.1(2) . . ?
N1 Cu2 Mo1 136.7(4) . . ?
N3 Cu2 Mo1 126.1(4) . . ?
S2 Cu2 Mo1 54.34(16) . . ?
S3 Cu2 Mo1 54.84(16) . . ?
S3 Cu3 S1 111.3(2) . . ?
S3 Cu3 Br2 120.25(19) . . ?
S1 Cu3 Br2 128.32(19) . . ?
S3 Cu3 Mo1 55.80(16) . . ?
S1 Cu3 Mo1 55.85(15) . . ?
Br2 Cu3 Mo1 175.39(14) . . ?
S4 Cu4 S5 107.5(2) . . ?
S4 Cu4 Br3 113.3(2) . . ?
S5 Cu4 Br3 106.34(19) . . ?
S4 Cu4 Mo2 53.80(15) . . ?
S5 Cu4 Mo2 53.88(15) . . ?
Br3 Cu4 Mo2 121.12(13) . . ?
N5 Cu5 N4 93.2(6) . . ?
N5 Cu5 S5 111.4(5) . . ?
N4 Cu5 S5 102.9(4) . . ?
N5 Cu5 S6 124.2(5) . . ?
N4 Cu5 S6 112.9(4) . . ?
S5 Cu5 S6 109.4(2) . . ?
N5 Cu5 Mo2 142.0(4) . . ?
N4 Cu5 Mo2 123.2(4) . . ?
S5 Cu5 Mo2 54.56(16) . . ?
S6 Cu5 Mo2 54.89(15) . . ?
N7 Cu6 S4 122.3(5) . . ?
N7 Cu6 S6 112.4(5) . . ?
S4 Cu6 S6 107.8(2) . . ?
N7 Cu6 Br4 95.0(5) . . ?
S4 Cu6 Br4 102.2(2) . . ?
S6 Cu6 Br4 116.61(19) . . ?
N7 Cu6 Mo2 142.4(5) . . ?
S4 Cu6 Mo2 53.62(15) . . ?
S6 Cu6 Mo2 54.24(15) . . ?
Br4 Cu6 Mo2 122.66(13) . . ?
Cu3 S1 Cu1 99.6(2) . . ?
Cu3 S1 Mo1 71.34(18) . . ?
Cu1 S1 Mo1 72.96(19) . . ?
Cu2 S2 Cu1 103.4(2) . . ?
Cu2 S2 Mo1 73.27(18) . . ?
Cu1 S2 Mo1 73.28(19) . . ?
Cu3 S3 Cu2 95.3(2) . . ?
Cu3 S3 Mo1 71.39(18) . . ?
Cu2 S3 Mo1 72.49(18) . . ?
Cu4 S4 Cu6 110.4(3) . . ?
Cu4 S4 Mo2 73.69(19) . . ?
Cu6 S4 Mo2 73.86(19) . . ?
Cu5 S5 Cu4 106.6(2) . . ?
Cu5 S5 Mo2 72.69(18) . . ?
Cu4 S5 Mo2 72.83(19) . . ?
Cu5 S6 Cu6 104.2(2) . . ?
Cu5 S6 Mo2 72.31(17) . . ?
Cu6 S6 Mo2 73.11(18) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Cu2 120.3(8) . . ?
C5 N1 Cu2 119.4(8) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C6 119.2(14) . . ?
C2 C3 C6 120.8(14) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
C7 C6 C3 108(2) . . ?
C7 C6 H6A 110.1 . . ?
C3 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
C3 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C8 C7 C6 106(2) . . ?
C8 C7 H7A 110.6 . . ?
C6 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
C6 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
C9 C8 C12 120.0 . . ?
C9 C8 C7 120(2) . . ?
C12 C8 C7 120(2) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 120.0 . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 N2 C11 120.0 . . ?
C12 C11 N2 120.0 . . ?
C12 C11 H11 120.0 . . ?
N2 C11 H11 120.0 . . ?
C11 C12 C8 120.0 . . ?
C11 C12 H12 120.0 . . ?
C8 C12 H12 120.0 . . ?
C13 N3 C17 120.0 . . ?
C13 N3 Cu2 124.6(7) . . ?
C17 N3 Cu2 115.3(7) . . ?
C14 C13 N3 120.0 . . ?
C14 C13 H13 120.0 . . ?
N3 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C18 119.8(13) . . ?
C16 C15 C18 120.1(13) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 N3 120.0 . . ?
C16 C17 H17 120.0 . . ?
N3 C17 H17 120.0 . . ?
C19 C18 C15 111.2(17) . . ?
C19 C18 H18A 109.4 . . ?
C15 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C15 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 110.6(16) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C24 120.0 . . ?
C21 C20 C19 123.2(12) . . ?
C24 C20 C19 116.8(12) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N4 C22 C21 120.0 . . ?
N4 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 N4 C23 120.0 . . ?
C22 N4 Cu5 126.4(7) . . ?
C23 N4 Cu5 113.6(7) . . ?
C24 C23 N4 120.0 . . ?
C24 C23 H23 120.0 . . ?
N4 C23 H23 120.0 . . ?
C23 C24 C20 120.0 . . ?
C23 C24 H24 120.0 . . ?
C20 C24 H24 120.0 . . ?
C25 N5 C29 120.0 . . ?
C25 N5 Cu5 123.8(10) . . ?
C29 N5 Cu5 116.1(10) . . ?
N5 C25 C26 120.0 . . ?
N5 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C30 122.0(19) . . ?
C28 C27 C30 118(2) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 N5 120.0 . . ?
C28 C29 H29 120.0 . . ?
N5 C29 H29 120.0 . . ?
C31 C30 C27 113(3) . . ?
C31 C30 H30A 108.9 . . ?
C27 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C27 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 112(3) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C36 120.0 . . ?
C33 C32 C31 118.1(19) . . ?
C36 C32 C31 121.8(19) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 N6 120.0 . . ?
C33 C34 H34 120.0 . . ?
N6 C34 H34 120.0 . . ?
C35 N6 C34 120.0 . . ?
N6 C35 C36 120.0 . . ?
N6 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C32 120.0 . . ?
C35 C36 H36 120.0 . . ?
C32 C36 H36 120.0 . . ?
C37 N7 C41 120.0 . . ?
C37 N7 Cu6 121.7(9) . . ?
C41 N7 Cu6 118.2(9) . . ?
N7 C37 C38 120.0 . . ?
N7 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C42 120.4(19) . . ?
C40 C39 C42 119.6(19) . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 N7 120.0 . . ?
C40 C41 H41 120.0 . . ?
N7 C41 H41 120.0 . . ?
C43 C42 C39 116(3) . . ?
C43 C42 H42A 108.3 . . ?
C39 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
C39 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C42 C43 C44 106(3) . . ?
C42 C43 H43A 110.5 . . ?
C44 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
C44 C43 H43B 110.5 . . ?
H43A C43 H43B 108.6 . . ?
C45 C44 C48 120.0 . . ?
C45 C44 C43 119.9(18) . . ?
C48 C44 C43 120.1(17) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
N8 C46 C45 120.0 . . ?
N8 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 N8 C47 120.0 . . ?
C46 N8 Cu1 116.5(9) . 1_566 ?
C47 N8 Cu1 123.2(9) . 1_566 ?
C48 C47 N8 120.0 . . ?
C48 C47 H47 120.0 . . ?
N8 C47 H47 120.0 . . ?
C47 C48 C44 120.0 . . ?
C47 C48 H48 120.0 . . ?
C44 C48 H48 120.0 . . ?
C53 C49 C50 108.0 . . ?
C53 C49 C54 126.0 . . ?
C50 C49 C54 126.0 . . ?
C53 C49 Mo1 72.8(3) . . ?
C50 C49 Mo1 72.3(3) . . ?
C51 C50 C49 108.0 . . ?
C51 C50 C55 126.0 . . ?
C49 C50 C55 126.0 . . ?
C51 C50 Mo1 72.1(3) . . ?
C49 C50 Mo1 73.9(3) . . ?
C50 C51 C52 108.0 . . ?
C50 C51 C56 126.0 . . ?
C52 C51 C56 126.0 . . ?
C50 C51 Mo1 73.8(3) . . ?
C52 C51 Mo1 73.2(3) . . ?
C53 C52 C51 108.0 . . ?
C53 C52 C57 126.0 . . ?
C51 C52 C57 126.0 . . ?
C53 C52 Mo1 74.0(3) . . ?
C51 C52 Mo1 72.6(3) . . ?
C52 C53 C49 108.0 . . ?
C52 C53 C58 126.0 . . ?
C49 C53 C58 126.0 . . ?
C52 C53 Mo1 72.0(3) . . ?
C49 C53 Mo1 73.4(3) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C63 C59 C60 108.0 . . ?
C63 C59 C64 126.0 . . ?
C60 C59 C64 126.0 . . ?
C63 C59 Mo2 72.6(3) . . ?
C60 C59 Mo2 72.9(3) . . ?
C59 C60 C61 108.0 . . ?
C59 C60 C65 126.0 . . ?
C61 C60 C65 126.0 . . ?
C59 C60 Mo2 73.3(3) . . ?
C61 C60 Mo2 72.4(3) . . ?
C62 C61 C60 108.0 . . ?
C62 C61 C66 126.0 . . ?
C60 C61 C66 126.0 . . ?
C62 C61 Mo2 72.8(3) . . ?
C60 C61 Mo2 73.6(3) . . ?
C61 C62 C63 108.0 . . ?
C61 C62 C67 126.0 . . ?
C63 C62 C67 126.0 . . ?
C61 C62 Mo2 73.1(3) . . ?
C63 C62 Mo2 73.4(3) . . ?
C59 C63 C62 108.0 . . ?
C59 C63 C68 126.0 . . ?
C62 C63 C68 126.0 . . ?
C59 C63 Mo2 73.5(3) . . ?
C62 C63 Mo2 72.5(3) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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 2.271(6) . ?
Mo1 S3 2.295(6) . ?
Mo1 S1 2.297(6) . ?
Mo1 C51 2.416(9) . ?
Mo1 C52 2.425(9) . ?
Mo1 C50 2.438(9) . ?
Mo1 C53 2.452(10) . ?
Mo1 C49 2.459(9) . ?
Mo1 Cu3 2.629(3) . ?
Mo1 Cu2 2.676(3) . ?
Mo1 Cu1 2.700(3) . ?
Mo2 S4 2.267(6) . ?
Mo2 S5 2.280(6) . ?
Mo2 S6 2.294(6) . ?
Mo2 C62 2.418(10) . ?
Mo2 C61 2.422(9) . ?
Mo2 C63 2.430(10) . ?
Mo2 C60 2.437(9) . ?
Mo2 C59 2.442(10) . ?
Mo2 Cu5 2.672(3) . ?
Mo2 Cu4 2.696(3) . ?
Mo2 Cu6 2.705(3) . ?
Cu1 S1 2.244(6) . ?
Cu1 S2 2.253(6) . ?
Cu1 Br1 2.470(4) . ?
Cu2 N1 2.050(11) . ?
Cu2 N3 2.114(9) . ?
Cu2 S2 2.214(6) . ?
Cu2 S3 2.232(6) . ?
Cu3 S3 2.210(6) . ?
Cu3 S1 2.210(6) . ?
Cu3 Br2 2.281(3) . ?
Cu4 N6 2.02(7) 2_:67 ?
Cu4 S4 2.229(7) . ?
Cu4 S5 2.262(6) . ?
Cu4 Br3 2.485(4) . ?
Cu5 N5 2.014(13) . ?
Cu5 N4 2.105(9) . ?
Cu5 S5 2.228(6) . ?
Cu5 S6 2.233(6) . ?
Cu6 N7 2.040(12) . ?
Cu6 S4 2.235(6) . ?
Cu6 S6 2.247(6) . ?
Cu6 Br4 2.520(4) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 C6 1.64(3) . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.59(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.57(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.3900 . ?
C8 C12 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 N2 1.3900 . ?
C10 H10 0.9500 . ?
N2 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N3 C13 1.3900 . ?
N3 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 C18 1.54(2) . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.50(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.56(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.3900 . ?
C20 C24 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 N4 1.3900 . ?
C22 H22 0.9500 . ?
N4 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N5 C25 1.3900 . ?
N5 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 C30 1.60(3) . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.45(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.56(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.3900 . ?
C32 C36 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 N6 1.3900 . ?
C34 H34 0.9500 . ?
N6 C35 1.3900 . ?
N6 Cu4 2.024(14) 2_:67 ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N7 C37 1.3900 . ?
N7 C41 1.3900 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 C42 1.57(4) . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.49(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.56(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.3900 . ?
C44 C48 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 N8 1.3900 . ?
C46 H46 0.9500 . ?
N8 C47 1.3900 . ?
N8 Cu1 2.042(11) 1_566 ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
