#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305105.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_4305105
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
'C56 H66 Br4 Cu6 Mo2 N6 S6, 2(C6 H7 N), 3(C2 H3 N)'
_chemical_formula_sum            'C74 H89 Br4 Cu6 Mo2 N11 S6'
_chemical_formula_weight         2217.68
_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                97.44(3)
_cell_angle_beta                 96.94(3)
_cell_angle_gamma                109.64(3)
_cell_formula_units_Z            2
_cell_length_a                   10.976(2)
_cell_length_b                   14.010(3)
_cell_length_c                   29.750(6)
_cell_measurement_reflns_used    14952
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     4205.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40247
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.871
_exptl_absorpt_correction_T_max  0.4615
_exptl_absorpt_correction_T_min  0.3297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.134
_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     903
_refine_ls_number_reflns         15269
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0577
_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)+(0.0593P)²+8.9717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                12840
_reflns_number_total             15269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003454-file003_4.cif
_cod_data_source_block
{[{(h5-C5Me5)MoS3Cu3}2(m-bpe)3Br4].2aniline.3MeCN}n
_cod_database_code               4305105
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 0.88683(5) 0.64119(4) 0.626194(17) 0.02167(13) Uani 1 1 d . . .
Mo2 Mo -0.51956(5) 0.23679(4) 0.852257(17) 0.01970(12) Uani 1 1 d . . .
Cu1 Cu 0.79467(8) 0.61233(6) 0.53789(3) 0.03014(19) Uani 1 1 d . . .
Cu2 Cu 0.96292(7) 0.83526(6) 0.60909(3) 0.02756(18) Uani 1 1 d . . .
Cu3 Cu 0.65751(7) 0.66935(6) 0.62500(3) 0.02458(17) Uani 1 1 d . . .
Cu4 Cu -0.56278(7) 0.03766(6) 0.84303(3) 0.02809(18) Uani 1 1 d . . .
Cu5 Cu -0.27268(7) 0.23893(6) 0.86594(3) 0.02526(17) Uani 1 1 d . . .
Cu6 Cu -0.49879(7) 0.21814(6) 0.94171(2) 0.02523(17) Uani 1 1 d . . .
Br1 Br 0.71567(8) 0.59753(6) 0.46176(2) 0.0487(2) Uani 1 1 d . . .
Br2 Br 1.17176(7) 0.98107(6) 0.63850(3) 0.0457(2) Uani 1 1 d . . .
Br3 Br -0.60825(8) -0.13693(5) 0.83094(3) 0.04322(19) Uani 1 1 d . . .
Br4 Br -0.57482(6) 0.32054(5) 0.99833(2) 0.03202(16) Uani 1 1 d . . .
S1 S 0.68429(15) 0.53056(12) 0.58769(5) 0.0276(3) Uani 1 1 d . . .
S2 S 1.00068(15) 0.70261(12) 0.57017(6) 0.0287(3) Uani 1 1 d . . .
S3 S 0.85109(15) 0.77893(12) 0.66454(5) 0.0253(3) Uani 1 1 d . . .
S4 S -0.42985(15) 0.14388(12) 0.80635(5) 0.0264(3) Uani 1 1 d . . .
S5 S -0.35297(14) 0.33514(11) 0.91051(5) 0.0227(3) Uani 1 1 d . . .
S6 S -0.66361(14) 0.11858(12) 0.88510(5) 0.0258(3) Uani 1 1 d . . .
N1 N 0.5333(5) 0.7207(4) 0.58852(17) 0.0266(11) Uani 1 1 d . . .
N2 N 0.1392(5) 1.1035(4) 0.43409(18) 0.0308(12) Uani 1 1 d . . .
N3 N 0.5405(5) 0.6198(4) 0.67591(18) 0.0270(12) Uani 1 1 d . . .
N4 N -0.1295(5) 0.3371(4) 0.83388(17) 0.0268(11) Uani 1 1 d . . .
N5 N -0.4097(5) 0.1406(4) 0.97914(17) 0.0259(11) Uani 1 1 d . . .
N6 N 0.1563(5) -0.1772(4) 1.09928(17) 0.0238(11) Uani 1 1 d . . .
N7 N 0.4032(8) 0.2411(8) 0.1056(3) 0.073(3) Uani 1 1 d D . .
H75 H 0.449(9) 0.205(7) 0.113(3) 0.09(4) Uiso 1 1 d D . .
H76 H 0.421(9) 0.263(7) 0.081(2) 0.08(3) Uiso 1 1 d D . .
N8 N 0.4337(7) 0.9341(6) 0.7137(3) 0.0564(19) Uani 1 1 d D . .
H77 H 0.376(7) 0.956(7) 0.701(3) 0.07(3) Uiso 1 1 d D . .
H78 H 0.414(11) 0.917(9) 0.739(3) 0.13(5) Uiso 1 1 d D . .
N9 N 0.4183(9) 0.8236(6) 0.4120(3) 0.074(2) Uani 1 1 d . . .
N10 N 0.0902(9) 0.2720(7) 0.6742(3) 0.087(3) Uani 1 1 d . . .
N11 N 0.0744(10) 0.5842(8) -0.0396(3) 0.095(3) Uani 1 1 d . . .
C1 C 0.4860(7) 0.6854(5) 0.5436(2) 0.0343(15) Uani 1 1 d . . .
H1 H 0.5108 0.6328 0.5283 0.041 Uiso 1 1 calc R . .
C2 C 0.4024(7) 0.7222(5) 0.5186(2) 0.0401(17) Uani 1 1 d . . .
H2 H 0.3722 0.6955 0.4866 0.048 Uiso 1 1 calc R . .
C3 C 0.3635(6) 0.7962(5) 0.5395(2) 0.0357(16) Uani 1 1 d . . .
C4 C 0.4071(7) 0.8302(6) 0.5863(2) 0.0386(17) Uani 1 1 d . . .
H4 H 0.3790 0.8797 0.6026 0.046 Uiso 1 1 calc R . .
C5 C 0.4918(7) 0.7916(5) 0.6093(2) 0.0356(16) Uani 1 1 d . . .
H5 H 0.5221 0.8166 0.6414 0.043 Uiso 1 1 calc R . .
C6 C 0.2762(7) 0.8426(6) 0.5126(3) 0.0422(18) Uani 1 1 d . . .
H6A H 0.2654 0.8166 0.4792 0.051 Uiso 1 1 calc R . .
H6B H 0.1881 0.8199 0.5214 0.051 Uiso 1 1 calc R . .
C7 C 0.3315(10) 0.9552(6) 0.5213(3) 0.070(3) Uani 1 1 d . . .
H7A H 0.4255 0.9769 0.5185 0.084 Uiso 1 1 calc R . .
H7B H 0.3271 0.9805 0.5535 0.084 Uiso 1 1 calc R . .
C8 C 0.2665(7) 1.0064(6) 0.4904(3) 0.0424(18) Uani 1 1 d . . .
C9 C 0.2866(7) 1.0117(6) 0.4458(3) 0.0451(19) Uani 1 1 d . . .
H9 H 0.3437 0.9815 0.4334 0.054 Uiso 1 1 calc R . .
C10 C 0.2240(7) 1.0611(5) 0.4191(3) 0.0390(17) Uani 1 1 d . . .
H10 H 0.2415 1.0654 0.3887 0.047 Uiso 1 1 calc R . .
C11 C 0.1236(8) 1.1008(6) 0.4774(2) 0.0462(19) Uani 1 1 d . . .
H11 H 0.0683 1.1333 0.4896 0.055 Uiso 1 1 calc R . .
C12 C 0.1840(8) 1.0530(6) 0.5057(3) 0.051(2) Uani 1 1 d . . .
H12 H 0.1680 1.0525 0.5363 0.061 Uiso 1 1 calc R . .
C13 C 0.4424(6) 0.5283(5) 0.6649(2) 0.0370(16) Uani 1 1 d . . .
H13 H 0.4273 0.4893 0.6349 0.044 Uiso 1 1 calc R . .
C14 C 0.3619(6) 0.4880(6) 0.6954(3) 0.0399(17) Uani 1 1 d . . .
H14 H 0.2946 0.4219 0.6863 0.048 Uiso 1 1 calc R . .
C15 C 0.3790(6) 0.5430(5) 0.7389(2) 0.0265(14) Uani 1 1 d . . .
C16 C 0.4785(6) 0.6380(5) 0.7502(2) 0.0352(16) Uani 1 1 d . . .
H16 H 0.4936 0.6793 0.7797 0.042 Uiso 1 1 calc R . .
C17 C 0.5572(7) 0.6730(6) 0.7178(2) 0.0380(16) Uani 1 1 d . . .
H17 H 0.6262 0.7383 0.7262 0.046 Uiso 1 1 calc R . .
C18 C 0.2897(6) 0.4997(6) 0.7720(2) 0.0386(17) Uani 1 1 d . . .
H18A H 0.3367 0.5293 0.8040 0.046 Uiso 1 1 calc R . .
H18B H 0.2669 0.4240 0.7676 0.046 Uiso 1 1 calc R . .
C19 C 0.1632(6) 0.5240(6) 0.7648(3) 0.044(2) Uani 1 1 d . . .
H19A H 0.1836 0.5980 0.7766 0.053 Uiso 1 1 calc R . .
H19B H 0.1278 0.5101 0.7314 0.053 Uiso 1 1 calc R . .
C20 C 0.0600(6) 0.4592(5) 0.7894(2) 0.0325(16) Uani 1 1 d . . .
C21 C -0.0169(7) 0.3604(6) 0.7699(2) 0.0377(16) Uani 1 1 d . . .
H21 H -0.0069 0.3315 0.7405 0.045 Uiso 1 1 calc R . .
C22 C -0.1099(6) 0.3017(6) 0.7927(2) 0.0367(16) Uani 1 1 d . . .
H22 H -0.1620 0.2329 0.7783 0.044 Uiso 1 1 calc R . .
C23 C -0.0536(6) 0.4338(5) 0.8528(2) 0.0302(14) Uani 1 1 d . . .
H23 H -0.0654 0.4609 0.8823 0.036 Uiso 1 1 calc R . .
C24 C 0.0409(6) 0.4972(5) 0.8324(2) 0.0365(16) Uani 1 1 d . . .
H24 H 0.0920 0.5656 0.8475 0.044 Uiso 1 1 calc R . .
C25 C -0.3928(6) 0.0551(5) 0.9605(2) 0.0278(14) Uani 1 1 d . . .
H25 H -0.4419 0.0202 0.9309 0.033 Uiso 1 1 calc R . .
C26 C -0.3079(6) 0.0144(5) 0.9818(2) 0.0275(14) Uani 1 1 d . . .
H26 H -0.2986 -0.0462 0.9668 0.033 Uiso 1 1 calc R . .
C27 C -0.2366(5) 0.0624(5) 1.0252(2) 0.0225(13) Uani 1 1 d . . .
C28 C -0.2602(6) 0.1472(5) 1.0460(2) 0.0309(14) Uani 1 1 d . . .
H28 H -0.2178 0.1798 1.0766 0.037 Uiso 1 1 calc R . .
C29 C -0.3449(6) 0.1844(5) 1.0223(2) 0.0299(14) Uani 1 1 d . . .
H29 H -0.3582 0.2436 1.0370 0.036 Uiso 1 1 calc R . .
C30 C -0.1340(6) 0.0294(5) 1.0498(2) 0.0279(14) Uani 1 1 d . . .
H30A H -0.1496 0.0256 1.0818 0.033 Uiso 1 1 calc R . .
H30B H -0.0469 0.0834 1.0516 0.033 Uiso 1 1 calc R . .
C31 C -0.1289(6) -0.0728(5) 1.0283(2) 0.0264(13) Uani 1 1 d . . .
H31A H -0.1127 -0.0689 0.9965 0.032 Uiso 1 1 calc R . .
H31B H -0.2162 -0.1267 1.0263 0.032 Uiso 1 1 calc R . .
C32 C -0.0257(5) -0.1063(4) 1.0534(2) 0.0224(13) Uani 1 1 d . . .
C33 C -0.0074(6) -0.1950(5) 1.0346(2) 0.0305(14) Uani 1 1 d . . .
H33 H -0.0571 -0.2335 1.0055 0.037 Uiso 1 1 calc R . .
C34 C 0.0832(6) -0.2274(5) 1.0581(2) 0.0294(14) Uani 1 1 d . . .
H34 H 0.0945 -0.2883 1.0444 0.035 Uiso 1 1 calc R . .
C35 C 0.1408(6) -0.0911(5) 1.1167(2) 0.0302(14) Uani 1 1 d . . .
H35 H 0.1935 -0.0531 1.1454 0.036 Uiso 1 1 calc R . .
C36 C 0.0517(6) -0.0530(5) 1.0954(2) 0.0309(14) Uani 1 1 d . . .
H36 H 0.0439 0.0090 1.1095 0.037 Uiso 1 1 calc R . .
C37 C 1.0838(9) 0.6244(7) 0.6594(3) 0.0610(7) Uani 1 1 d . . .
C38 C 1.0379(9) 0.6613(7) 0.6945(3) 0.0610(7) Uani 1 1 d . . .
C39 C 0.9196(9) 0.5878(7) 0.6979(3) 0.0610(7) Uani 1 1 d . . .
C40 C 0.8886(9) 0.5013(7) 0.6633(3) 0.0610(7) Uani 1 1 d . . .
C41 C 0.9975(9) 0.5263(7) 0.6369(3) 0.0610(7) Uani 1 1 d . . .
C42 C 1.2192(8) 0.6801(7) 0.6476(3) 0.0610(7) Uani 1 1 d . . .
H42A H 1.2270 0.7502 0.6438 0.092 Uiso 1 1 calc R . .
H42B H 1.2291 0.6425 0.6190 0.092 Uiso 1 1 calc R . .
H42C H 1.2880 0.6832 0.6727 0.092 Uiso 1 1 calc R . .
C43 C 1.1035(9) 0.7630(7) 0.7285(3) 0.0610(7) Uani 1 1 d . . .
H43A H 1.1774 0.7592 0.7493 0.092 Uiso 1 1 calc R . .
H43B H 1.0395 0.7758 0.7464 0.092 Uiso 1 1 calc R . .
H43C H 1.1357 0.8193 0.7115 0.092 Uiso 1 1 calc R . .
C44 C 0.8347(9) 0.5918(7) 0.7345(3) 0.0610(7) Uani 1 1 d . . .
H44A H 0.8683 0.5695 0.7617 0.092 Uiso 1 1 calc R . .
H44B H 0.7439 0.5460 0.7222 0.092 Uiso 1 1 calc R . .
H44C H 0.8374 0.6625 0.7430 0.092 Uiso 1 1 calc R . .
C45 C 0.7835(9) 0.4009(7) 0.6574(3) 0.0610(7) Uani 1 1 d . . .
H45A H 0.8152 0.3554 0.6740 0.092 Uiso 1 1 calc R . .
H45B H 0.7568 0.3704 0.6246 0.092 Uiso 1 1 calc R . .
H45C H 0.7082 0.4097 0.6696 0.092 Uiso 1 1 calc R . .
C46 C 1.0162(9) 0.4576(7) 0.5974(3) 0.0610(7) Uani 1 1 d . . .
H46A H 1.0594 0.4994 0.5759 0.092 Uiso 1 1 calc R . .
H46B H 0.9305 0.4081 0.5814 0.092 Uiso 1 1 calc R . .
H46C H 1.0710 0.4204 0.6090 0.092 Uiso 1 1 calc R . .
C47 C -0.5736(6) 0.3873(5) 0.8525(2) 0.0278(14) Uani 1 1 d . . .
C48 C -0.6926(6) 0.3030(5) 0.8414(2) 0.0316(15) Uani 1 1 d . . .
C49 C -0.6951(6) 0.2428(5) 0.7990(2) 0.0354(16) Uani 1 1 d . . .
C50 C -0.5759(7) 0.2930(5) 0.7831(2) 0.0359(16) Uani 1 1 d . . .
C51 C -0.4998(6) 0.3811(5) 0.8166(2) 0.0315(15) Uani 1 1 d . . .
C52 C -0.5371(8) 0.4740(5) 0.8924(3) 0.0452(19) Uani 1 1 d . . .
H52A H -0.5858 0.5194 0.8861 0.068 Uiso 1 1 calc R . .
H52B H -0.4425 0.5132 0.8970 0.068 Uiso 1 1 calc R . .
H52C H -0.5589 0.4463 0.9202 0.068 Uiso 1 1 calc R . .
C53 C -0.8033(7) 0.2848(7) 0.8686(3) 0.052(2) Uani 1 1 d . . .
H53A H -0.7675 0.2964 0.9015 0.079 Uiso 1 1 calc R . .
H53B H -0.8651 0.2137 0.8587 0.079 Uiso 1 1 calc R . .
H53C H -0.8492 0.3325 0.8632 0.079 Uiso 1 1 calc R . .
C54 C -0.8063(8) 0.1493(7) 0.7735(3) 0.063(2) Uani 1 1 d . . .
H54A H -0.8490 0.1089 0.7955 0.094 Uiso 1 1 calc R . .
H54B H -0.7728 0.1073 0.7529 0.094 Uiso 1 1 calc R . .
H54C H -0.8702 0.1702 0.7552 0.094 Uiso 1 1 calc R . .
C55 C -0.5457(11) 0.2633(8) 0.7370(3) 0.068(3) Uani 1 1 d . . .
H55A H -0.5752 0.3013 0.7152 0.102 Uiso 1 1 calc R . .
H55B H -0.5913 0.1891 0.7260 0.102 Uiso 1 1 calc R . .
H55C H -0.4507 0.2800 0.7393 0.102 Uiso 1 1 calc R . .
C56 C -0.3710(7) 0.4605(6) 0.8128(3) 0.053(2) Uani 1 1 d . . .
H56A H -0.3213 0.4271 0.7955 0.080 Uiso 1 1 calc R . .
H56B H -0.3203 0.4932 0.8437 0.080 Uiso 1 1 calc R . .
H56C H -0.3877 0.5129 0.7967 0.080 Uiso 1 1 calc R . .
C57 C 0.2876(8) 0.2387(6) 0.1199(3) 0.0451(18) Uani 1 1 d . . .
C58 C 0.2487(8) 0.1948(5) 0.1579(3) 0.0473(19) Uani 1 1 d . . .
H58 H 0.3011 0.1636 0.1738 0.057 Uiso 1 1 calc R . .
C59 C 0.1360(9) 0.1966(7) 0.1722(3) 0.059(2) Uani 1 1 d . . .
H59 H 0.1117 0.1670 0.1983 0.071 Uiso 1 1 calc R . .
C60 C 0.0560(9) 0.2402(7) 0.1500(3) 0.064(2) Uani 1 1 d . . .
H60 H -0.0227 0.2403 0.1602 0.076 Uiso 1 1 calc R . .
C61 C 0.0934(8) 0.2835(6) 0.1127(3) 0.053(2) Uani 1 1 d . . .
H61 H 0.0402 0.3146 0.0972 0.063 Uiso 1 1 calc R . .
C62 C 0.2066(8) 0.2826(6) 0.0973(3) 0.0457(19) Uani 1 1 d . . .
H62 H 0.2298 0.3121 0.0711 0.055 Uiso 1 1 calc R . .
C63 C 0.5655(8) 0.9824(5) 0.7127(2) 0.0424(18) Uani 1 1 d . . .
C64 C 0.6043(8) 1.0491(6) 0.6825(3) 0.0454(18) Uani 1 1 d . . .
H64 H 0.5411 1.0669 0.6641 0.055 Uiso 1 1 calc R . .
C65 C 0.7372(8) 1.0905(6) 0.6794(3) 0.053(2) Uani 1 1 d . . .
H65 H 0.7632 1.1351 0.6580 0.064 Uiso 1 1 calc R . .
C66 C 0.8312(9) 1.0683(7) 0.7063(3) 0.058(2) Uani 1 1 d . . .
H66 H 0.9214 1.0971 0.7040 0.070 Uiso 1 1 calc R . .
C67 C 0.7905(9) 1.0025(7) 0.7369(3) 0.061(2) Uani 1 1 d . . .
H67 H 0.8536 0.9858 0.7559 0.073 Uiso 1 1 calc R . .
C68 C 0.6604(9) 0.9613(6) 0.7402(3) 0.050(2) Uani 1 1 d . . .
H68 H 0.6350 0.9173 0.7619 0.060 Uiso 1 1 calc R . .
C69 C 0.6038(9) 0.7615(7) 0.3908(3) 0.069(3) Uani 1 1 d . . .
H69A H 0.5675 0.7025 0.3654 0.104 Uiso 1 1 calc R . .
H69B H 0.6434 0.7410 0.4175 0.104 Uiso 1 1 calc R . .
H69C H 0.6710 0.8178 0.3814 0.104 Uiso 1 1 calc R . .
C70 C 0.4999(10) 0.7959(6) 0.4031(3) 0.054(2) Uani 1 1 d . . .
C71 C 0.0343(10) 0.1842(7) 0.5893(3) 0.065(3) Uani 1 1 d . . .
H71A H 0.0992 0.2246 0.5726 0.097 Uiso 1 1 calc R . .
H71B H -0.0537 0.1799 0.5757 0.097 Uiso 1 1 calc R . .
H71C H 0.0373 0.1147 0.5871 0.097 Uiso 1 1 calc R . .
C72 C 0.0640(8) 0.2336(6) 0.6372(3) 0.053(2) Uani 1 1 d . . .
C73 C 0.2192(8) 0.4829(6) -0.0137(3) 0.053(2) Uani 1 1 d . . .
H73A H 0.1931 0.4556 0.0137 0.080 Uiso 1 1 calc R . .
H73B H 0.3118 0.5281 -0.0067 0.080 Uiso 1 1 calc R . .
H73C H 0.2069 0.4258 -0.0387 0.080 Uiso 1 1 calc R . .
C74 C 0.1408(10) 0.5396(8) -0.0275(3) 0.066(3) Uani 1 1 d . . .
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
S3 Mo1 S2 105.41(6) . . ?
S3 Mo1 S1 105.72(6) . . ?
S2 Mo1 S1 105.36(7) . . ?
S3 Mo1 C41 141.6(2) . . ?
S2 Mo1 C41 92.8(2) . . ?
S1 Mo1 C41 101.4(2) . . ?
S3 Mo1 C37 112.5(3) . . ?
S2 Mo1 C37 85.2(2) . . ?
S1 Mo1 C37 135.9(2) . . ?
C41 Mo1 C37 34.6(3) . . ?
S3 Mo1 C40 120.3(2) . . ?
S2 Mo1 C40 128.6(2) . . ?
S1 Mo1 C40 84.7(2) . . ?
C41 Mo1 C40 36.4(3) . . ?
C37 Mo1 C40 57.6(3) . . ?
S3 Mo1 C39 88.5(2) . . ?
S2 Mo1 C39 140.4(2) . . ?
S1 Mo1 C39 106.1(2) . . ?
C41 Mo1 C39 57.9(3) . . ?
C37 Mo1 C39 55.4(3) . . ?
C40 Mo1 C39 34.3(3) . . ?
S3 Mo1 C38 84.8(2) . . ?
S2 Mo1 C38 109.4(2) . . ?
S1 Mo1 C38 139.4(2) . . ?
C41 Mo1 C38 57.1(3) . . ?
C37 Mo1 C38 32.6(3) . . ?
C40 Mo1 C38 57.2(3) . . ?
C39 Mo1 C38 33.8(3) . . ?
S3 Mo1 Cu1 109.94(5) . . ?
S2 Mo1 Cu1 52.85(5) . . ?
S1 Mo1 Cu1 53.04(5) . . ?
C41 Mo1 Cu1 108.0(2) . . ?
C37 Mo1 Cu1 126.5(2) . . ?
C40 Mo1 Cu1 121.5(2) . . ?
C39 Mo1 Cu1 154.6(2) . . ?
C38 Mo1 Cu1 158.7(2) . . ?
S3 Mo1 Cu3 52.86(5) . . ?
S2 Mo1 Cu3 115.14(5) . . ?
S1 Mo1 Cu3 52.87(5) . . ?
C41 Mo1 Cu3 145.1(2) . . ?
C37 Mo1 Cu3 156.6(2) . . ?
C40 Mo1 Cu3 110.8(2) . . ?
C39 Mo1 Cu3 102.9(2) . . ?
C38 Mo1 Cu3 124.3(2) . . ?
Cu1 Mo1 Cu3 76.81(4) . . ?
S3 Mo1 Cu2 52.67(4) . . ?
S2 Mo1 Cu2 52.75(5) . . ?
S1 Mo1 Cu2 116.28(5) . . ?
C41 Mo1 Cu2 133.4(2) . . ?
C37 Mo1 Cu2 104.3(2) . . ?
C40 Mo1 Cu2 158.6(2) . . ?
C39 Mo1 Cu2 127.8(2) . . ?
C38 Mo1 Cu2 101.5(2) . . ?
Cu1 Mo1 Cu2 77.52(4) . . ?
Cu3 Mo1 Cu2 81.51(4) . . ?
S5 Mo2 S6 105.82(6) . . ?
S5 Mo2 S4 105.41(6) . . ?
S6 Mo2 S4 105.32(6) . . ?
S5 Mo2 C51 90.78(18) . . ?
S6 Mo2 C51 141.81(16) . . ?
S4 Mo2 C51 102.85(17) . . ?
S5 Mo2 C47 85.11(16) . . ?
S6 Mo2 C47 111.06(16) . . ?
S4 Mo2 C47 137.61(15) . . ?
C51 Mo2 C47 35.1(2) . . ?
S5 Mo2 C49 142.76(18) . . ?
S6 Mo2 C49 91.01(18) . . ?
S4 Mo2 C49 101.58(18) . . ?
C51 Mo2 C49 58.2(2) . . ?
C47 Mo2 C49 57.7(2) . . ?
S5 Mo2 C50 124.1(2) . . ?
S6 Mo2 C50 125.0(2) . . ?
S4 Mo2 C50 83.93(16) . . ?
C51 Mo2 C50 34.7(2) . . ?
C47 Mo2 C50 57.7(2) . . ?
C49 Mo2 C50 35.0(2) . . ?
S5 Mo2 C48 113.10(18) . . ?
S6 Mo2 C48 84.07(16) . . ?
S4 Mo2 C48 136.11(17) . . ?
C51 Mo2 C48 57.7(2) . . ?
C47 Mo2 C48 34.3(2) . . ?
C49 Mo2 C48 34.6(2) . . ?
C50 Mo2 C48 57.5(2) . . ?
S5 Mo2 Cu4 113.77(5) . . ?
S6 Mo2 Cu4 52.74(5) . . ?
S4 Mo2 Cu4 52.66(5) . . ?
C51 Mo2 Cu4 148.13(17) . . ?
C47 Mo2 Cu4 156.95(16) . . ?
C49 Mo2 Cu4 102.93(18) . . ?
C50 Mo2 Cu4 114.92(17) . . ?
C48 Mo2 Cu4 122.66(17) . . ?
S5 Mo2 Cu5 52.71(5) . . ?
S6 Mo2 Cu5 114.80(5) . . ?
S4 Mo2 Cu5 52.73(5) . . ?
C51 Mo2 Cu5 102.70(16) . . ?
C47 Mo2 Cu5 123.80(16) . . ?
C49 Mo2 Cu5 146.46(18) . . ?
C50 Mo2 Cu5 113.36(18) . . ?
C48 Mo2 Cu5 157.96(17) . . ?
Cu4 Mo2 Cu5 79.20(4) . . ?
S5 Mo2 Cu6 53.21(5) . . ?
S6 Mo2 Cu6 52.61(5) . . ?
S4 Mo2 Cu6 116.52(5) . . ?
C51 Mo2 Cu6 131.36(17) . . ?
C47 Mo2 Cu6 102.79(15) . . ?
C49 Mo2 Cu6 131.88(18) . . ?
C50 Mo2 Cu6 159.55(16) . . ?
C48 Mo2 Cu6 103.34(16) . . ?
Cu4 Mo2 Cu6 80.50(4) . . ?
Cu5 Mo2 Cu6 81.65(4) . . ?
S2 Cu1 S1 110.88(7) . . ?
S2 Cu1 Br1 123.17(6) . . ?
S1 Cu1 Br1 125.78(6) . . ?
S2 Cu1 Mo1 55.68(5) . . ?
S1 Cu1 Mo1 55.79(5) . . ?
Br1 Cu1 Mo1 176.51(4) . . ?
N2 Cu2 S3 110.92(15) 2_676 . ?
N2 Cu2 S2 111.13(16) 2_676 . ?
S3 Cu2 S2 108.35(7) . . ?
N2 Cu2 Br2 102.68(16) 2_676 . ?
S3 Cu2 Br2 113.48(6) . . ?
S2 Cu2 Br2 110.25(6) . . ?
N2 Cu2 Mo1 127.84(16) 2_676 . ?
S3 Cu2 Mo1 54.17(5) . . ?
S2 Cu2 Mo1 54.18(5) . . ?
Br2 Cu2 Mo1 129.45(4) . . ?
N1 Cu3 N3 97.44(19) . . ?
N1 Cu3 S3 120.73(16) . . ?
N3 Cu3 S3 105.26(15) . . ?
N1 Cu3 S1 114.53(16) . . ?
N3 Cu3 S1 107.34(15) . . ?
S3 Cu3 S1 109.52(7) . . ?
N1 Cu3 Mo1 142.40(14) . . ?
N3 Cu3 Mo1 120.09(13) . . ?
S3 Cu3 Mo1 54.66(5) . . ?
S1 Cu3 Mo1 54.87(5) . . ?
S4 Cu4 S6 110.91(7) . . ?
S4 Cu4 Br3 123.59(6) . . ?
S6 Cu4 Br3 125.05(6) . . ?
S4 Cu4 Mo2 55.59(5) . . ?
S6 Cu4 Mo2 55.42(5) . . ?
Br3 Cu4 Mo2 176.63(4) . . ?
N6 Cu5 N4 98.61(19) 2_557 . ?
N6 Cu5 S5 114.60(15) 2_557 . ?
N4 Cu5 S5 108.73(15) . . ?
N6 Cu5 S4 121.20(15) 2_557 . ?
N4 Cu5 S4 102.92(15) . . ?
S5 Cu5 S4 108.88(6) . . ?
N6 Cu5 Mo2 141.84(14) 2_557 . ?
N4 Cu5 Mo2 119.53(13) . . ?
S5 Cu5 Mo2 54.23(5) . . ?
S4 Cu5 Mo2 54.69(5) . . ?
N5 Cu6 S6 114.99(16) . . ?
N5 Cu6 S5 111.39(14) . . ?
S6 Cu6 S5 107.96(7) . . ?
N5 Cu6 Br4 105.34(15) . . ?
S6 Cu6 Br4 111.54(6) . . ?
S5 Cu6 Br4 105.20(5) . . ?
N5 Cu6 Mo2 132.48(15) . . ?
S6 Cu6 Mo2 54.23(5) . . ?
S5 Cu6 Mo2 53.73(5) . . ?
Br4 Cu6 Mo2 121.86(4) . . ?
Cu1 S1 Cu3 95.30(7) . . ?
Cu1 S1 Mo1 71.17(6) . . ?
Cu3 S1 Mo1 72.26(6) . . ?
Cu1 S2 Cu2 96.96(7) . . ?
Cu1 S2 Mo1 71.47(6) . . ?
Cu2 S2 Mo1 73.07(5) . . ?
Cu3 S3 Cu2 103.14(7) . . ?
Cu3 S3 Mo1 72.47(6) . . ?
Cu2 S3 Mo1 73.17(5) . . ?
Cu4 S4 Cu5 99.44(7) . . ?
Cu4 S4 Mo2 71.75(5) . . ?
Cu5 S4 Mo2 72.58(5) . . ?
Cu5 S5 Cu6 103.16(7) . . ?
Cu5 S5 Mo2 73.06(6) . . ?
Cu6 S5 Mo2 73.06(6) . . ?
Cu4 S6 Cu6 101.59(7) . . ?
Cu4 S6 Mo2 71.83(5) . . ?
Cu6 S6 Mo2 73.15(6) . . ?
C1 N1 C5 116.8(5) . . ?
C1 N1 Cu3 123.0(4) . . ?
C5 N1 Cu3 120.2(4) . . ?
C11 N2 C10 116.3(6) . . ?
C11 N2 Cu2 122.5(5) . 2_676 ?
C10 N2 Cu2 121.2(4) . 2_676 ?
C17 N3 C13 117.0(5) . . ?
C17 N3 Cu3 125.0(4) . . ?
C13 N3 Cu3 118.0(4) . . ?
C22 N4 C23 116.2(5) . . ?
C22 N4 Cu5 119.6(4) . . ?
C23 N4 Cu5 124.1(4) . . ?
C25 N5 C29 116.6(5) . . ?
C25 N5 Cu6 122.6(4) . . ?
C29 N5 Cu6 119.8(4) . . ?
C35 N6 C34 116.8(5) . . ?
C35 N6 Cu5 122.8(4) . 2_557 ?
C34 N6 Cu5 120.2(4) . 2_557 ?
C57 N7 H75 127(6) . . ?
C57 N7 H76 120(6) . . ?
H75 N7 H76 110(7) . . ?
C63 N8 H77 121(6) . . ?
C63 N8 H78 117(8) . . ?
H77 N8 H78 109(7) . . ?
N1 C1 C2 122.8(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 117.7(6) . . ?
C2 C3 C6 121.8(6) . . ?
C4 C3 C6 120.5(6) . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 123.2(6) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C3 112.1(6) . . ?
C7 C6 H6A 109.2 . . ?
C3 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C3 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 115.7(7) . . ?
C6 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C12 C8 C9 116.1(6) . . ?
C12 C8 C7 120.8(8) . . ?
C9 C8 C7 123.1(8) . . ?
C8 C9 C10 120.2(7) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 123.0(7) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N2 C11 C12 123.0(7) . . ?
N2 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C8 C12 C11 121.3(7) . . ?
C8 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
N3 C13 C14 122.9(6) . . ?
N3 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 117.2(6) . . ?
C14 C15 C18 120.3(6) . . ?
C16 C15 C18 122.5(6) . . ?
C15 C16 C17 119.3(6) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N3 C17 C16 123.4(7) . . ?
N3 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C15 C18 C19 111.4(5) . . ?
C15 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C15 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 111.2(5) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C24 117.2(6) . . ?
C21 C20 C19 120.7(6) . . ?
C24 C20 C19 122.1(7) . . ?
C20 C21 C22 120.3(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
N4 C22 C21 123.1(7) . . ?
N4 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
N4 C23 C24 124.2(6) . . ?
N4 C23 H23 117.9 . . ?
C24 C23 H23 117.9 . . ?
C23 C24 C20 118.9(7) . . ?
C23 C24 H24 120.5 . . ?
C20 C24 H24 120.5 . . ?
N5 C25 C26 123.7(6) . . ?
N5 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C25 C26 C27 119.5(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 117.1(5) . . ?
C26 C27 C30 123.7(6) . . ?
C28 C27 C30 119.2(5) . . ?
C29 C28 C27 120.1(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N5 C29 C28 122.8(6) . . ?
N5 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C27 C30 C31 115.7(5) . . ?
C27 C30 H30A 108.4 . . ?
C31 C30 H30A 108.4 . . ?
C27 C30 H30B 108.4 . . ?
C31 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 C32 115.6(5) . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
C33 C32 C36 117.0(5) . . ?
C33 C32 C31 119.7(5) . . ?
C36 C32 C31 123.2(5) . . ?
C34 C33 C32 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N6 C34 C33 123.3(6) . . ?
N6 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
N6 C35 C36 123.7(6) . . ?
N6 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
C32 C36 C35 119.4(6) . . ?
C32 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C41 111.6(9) . . ?
C38 C37 C42 123.5(9) . . ?
C41 C37 C42 124.8(9) . . ?
C38 C37 Mo1 74.5(5) . . ?
C41 C37 Mo1 72.1(5) . . ?
C42 C37 Mo1 124.2(5) . . ?
C37 C38 C39 108.3(9) . . ?
C37 C38 C43 128.1(9) . . ?
C39 C38 C43 123.5(9) . . ?
C37 C38 Mo1 72.8(5) . . ?
C39 C38 Mo1 72.8(5) . . ?
C43 C38 Mo1 123.2(5) . . ?
C38 C39 C40 110.0(9) . . ?
C38 C39 C44 127.7(9) . . ?
C40 C39 C44 122.3(9) . . ?
C38 C39 Mo1 73.5(5) . . ?
C40 C39 Mo1 72.9(5) . . ?
C44 C39 Mo1 123.3(5) . . ?
C39 C40 C45 128.8(9) . . ?
C39 C40 C41 105.2(8) . . ?
C45 C40 C41 125.5(9) . . ?
C39 C40 Mo1 72.9(5) . . ?
C45 C40 Mo1 127.2(6) . . ?
C41 C40 Mo1 70.8(5) . . ?
C37 C41 C40 104.9(8) . . ?
C37 C41 C46 127.8(9) . . ?
C40 C41 C46 127.1(9) . . ?
C37 C41 Mo1 73.3(5) . . ?
C40 C41 Mo1 72.8(5) . . ?
C46 C41 Mo1 122.4(5) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C51 108.2(6) . . ?
C48 C47 C52 125.7(6) . . ?
C51 C47 C52 125.9(6) . . ?
C48 C47 Mo2 73.3(3) . . ?
C51 C47 Mo2 72.0(3) . . ?
C52 C47 Mo2 125.3(4) . . ?
C47 C48 C49 108.7(6) . . ?
C47 C48 C53 125.2(7) . . ?
C49 C48 C53 126.0(7) . . ?
C47 C48 Mo2 72.4(3) . . ?
C49 C48 Mo2 72.3(3) . . ?
C53 C48 Mo2 124.9(4) . . ?
C48 C49 C50 107.3(6) . . ?
C48 C49 C54 126.3(7) . . ?
C50 C49 C54 126.1(7) . . ?
C48 C49 Mo2 73.1(3) . . ?
C50 C49 Mo2 72.8(3) . . ?
C54 C49 Mo2 123.6(5) . . ?
C51 C50 C49 108.1(6) . . ?
C51 C50 C55 126.4(7) . . ?
C49 C50 C55 125.1(7) . . ?
C51 C50 Mo2 71.9(3) . . ?
C49 C50 Mo2 72.2(3) . . ?
C55 C50 Mo2 126.7(5) . . ?
C50 C51 C47 107.6(6) . . ?
C50 C51 C56 126.2(7) . . ?
C47 C51 C56 125.8(7) . . ?
C50 C51 Mo2 73.4(4) . . ?
C47 C51 Mo2 73.0(3) . . ?
C56 C51 Mo2 124.3(4) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
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 . . ?
N7 C57 C62 120.5(7) . . ?
N7 C57 C58 121.7(7) . . ?
C62 C57 C58 117.9(8) . . ?
C59 C58 C57 120.3(8) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 121.9(8) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C61 C60 C59 118.1(8) . . ?
C61 C60 H60 120.9 . . ?
C59 C60 H60 120.9 . . ?
C60 C61 C62 121.3(8) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C57 120.5(7) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?
C68 C63 C64 118.8(7) . . ?
C68 C63 N8 120.9(7) . . ?
C64 C63 N8 120.3(8) . . ?
C63 C64 C65 119.4(8) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 121.7(8) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C65 C66 C67 118.0(8) . . ?
C65 C66 H66 121.0 . . ?
C67 C66 H66 121.0 . . ?
C68 C67 C66 120.8(8) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C63 121.3(7) . . ?
C67 C68 H68 119.3 . . ?
C63 C68 H68 119.3 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N9 C70 C69 178.9(10) . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N10 C72 C71 178.2(10) . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N11 C74 C73 178.3(11) . . ?
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 S3 2.2860(17) . ?
Mo1 S2 2.2874(17) . ?
Mo1 S1 2.295(2) . ?
Mo1 C41 2.349(8) . ?
Mo1 C37 2.364(8) . ?
Mo1 C40 2.375(8) . ?
Mo1 C39 2.376(8) . ?
Mo1 C38 2.385(9) . ?
Mo1 Cu1 2.6262(12) . ?
Mo1 Cu3 2.6723(10) . ?
Mo1 Cu2 2.6989(11) . ?
Mo2 S5 2.2734(19) . ?
Mo2 S6 2.2868(17) . ?
Mo2 S4 2.2924(17) . ?
Mo2 C51 2.361(6) . ?
Mo2 C47 2.374(6) . ?
Mo2 C49 2.374(6) . ?
Mo2 C50 2.381(6) . ?
Mo2 C48 2.384(6) . ?
Mo2 Cu4 2.6390(11) . ?
Mo2 Cu5 2.6805(10) . ?
Mo2 Cu6 2.6974(10) . ?
Cu1 S2 2.208(2) . ?
Cu1 S1 2.2171(19) . ?
Cu1 Br1 2.2818(12) . ?
Cu2 N2 2.056(5) 2_676 ?
Cu2 S3 2.2420(18) . ?
Cu2 S2 2.2455(19) . ?
Cu2 Br2 2.4695(16) . ?
Cu3 N1 2.015(5) . ?
Cu3 N3 2.137(5) . ?
Cu3 S3 2.234(2) . ?
Cu3 S1 2.2370(18) . ?
Cu4 S4 2.2092(19) . ?
Cu4 S6 2.2107(18) . ?
Cu4 Br3 2.2955(12) . ?
Cu5 N6 2.026(5) 2_557 ?
Cu5 N4 2.126(5) . ?
Cu5 S5 2.2292(17) . ?
Cu5 S4 2.236(2) . ?
Cu6 N5 2.034(5) . ?
Cu6 S6 2.239(2) . ?
Cu6 S5 2.2583(18) . ?
Cu6 Br4 2.4719(12) . ?
N1 C1 1.337(8) . ?
N1 C5 1.338(8) . ?
N2 C11 1.325(8) . ?
N2 C10 1.350(8) . ?
N2 Cu2 2.056(5) 2_676 ?
N3 C17 1.323(8) . ?
N3 C13 1.337(8) . ?
N4 C22 1.331(8) . ?
N4 C23 1.333(8) . ?
N5 C25 1.335(8) . ?
N5 C29 1.346(8) . ?
N6 C35 1.324(8) . ?
N6 C34 1.342(8) . ?
N6 Cu5 2.026(5) 2_557 ?
N7 C57 1.379(11) . ?
N7 H75 0.86(5) . ?
N7 H76 0.86(5) . ?
N8 C63 1.382(10) . ?
N8 H77 0.86(5) . ?
N8 H78 0.86(5) . ?
N9 C70 1.135(11) . ?
N10 C72 1.117(11) . ?
N11 C74 1.163(13) . ?
C1 C2 1.384(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.357(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(10) . ?
C3 C6 1.535(8) . ?
C4 C5 1.379(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.461(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.492(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C12 1.369(11) . ?
C8 C9 1.379(11) . ?
C9 C10 1.382(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.379(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.384(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(9) . ?
C15 C18 1.513(8) . ?
C16 C17 1.399(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.535(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.526(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.361(10) . ?
C20 C24 1.389(10) . ?
C21 C22 1.389(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.379(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(9) . ?
C27 C30 1.502(8) . ?
C28 C29 1.378(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.513(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.518(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.383(9) . ?
C32 C36 1.384(9) . ?
C33 C34 1.380(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.390(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.334(12) . ?
C37 C41 1.402(13) . ?
C37 C42 1.535(12) . ?
C38 C39 1.384(12) . ?
C38 C43 1.528(13) . ?
C39 C40 1.400(13) . ?
C39 C44 1.523(12) . ?
C40 C45 1.461(12) . ?
C40 C41 1.476(13) . ?
C41 C46 1.501(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.403(9) . ?
C47 C51 1.426(9) . ?
C47 C52 1.493(9) . ?
C48 C49 1.417(10) . ?
C48 C53 1.510(9) . ?
C49 C50 1.430(10) . ?
C49 C54 1.492(10) . ?
C50 C51 1.415(10) . ?
C50 C55 1.492(9) . ?
C51 C56 1.504(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
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 C62 1.398(10) . ?
C57 C58 1.400(10) . ?
C58 C59 1.363(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.382(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.372(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(11) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.380(11) . ?
C63 C64 1.380(10) . ?
C64 C65 1.398(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.372(12) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.370(12) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.445(13) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 C72 1.448(11) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 C74 1.413(13) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
