#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:09:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178837 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/91/4109199.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_4109199
loop_
_publ_author_name
'Michael A. Shestopalov'
'Yuri V. Mironov'
'Konstantin A. Brylev'
'Svetlana G. Kozlova'
'Vladimir E. Fedorov'
'Hartmut Spies'
'Hans-Jürgen Pietzsch'
'Holger Stephan'
'Gerhard Geipel'
'Gerd Bernhard'
_publ_contact_author_address
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences,
Akad. Lavrentiev prospekt 3,
Novosibirsk 90,
630090 Russia
;
_publ_contact_author_email       fed@che.nsk.su
_publ_contact_author_fax         '007 383 3309489'
_publ_contact_author_name        'Prof. Vladimir E. Fedorov'
_publ_contact_author_phone       '007 383 3309253'
_publ_section_title
;
 Cluster Core Controlled Reactions of Substitution of Terminal Bromide
 Ligands by Triphenylphosphine in Octahedral Rhenium Chalcobromide
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3714
_journal_page_last               3721
_journal_paper_doi               10.1021/ja0668062
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         trans-[{Re6S8}(PPh3)4Br2]
_chemical_formula_sum            'C72 H60 Br2 P4 Re6 S8'
_chemical_formula_weight         2582.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 101.7800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4001(3)
_cell_length_b                   16.1927(4)
_cell_length_c                   19.1937(5)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.51
_cell_volume                     3772.76(16)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27083
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.20
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.993
_exptl_absorpt_correction_T_max  0.3338
_exptl_absorpt_correction_T_min  0.1278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.321
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0303
_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)+(0.0446P)²+0.1481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                6241
_reflns_number_total             7705
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja0668062si20061208_071712_2.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        3772.75(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4109199
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
Re1 Re 0.603040(18) -0.060684(14) 0.061213(11) 0.03007(7) Uani 1 1 d .
Re3 Re 0.443471(18) 0.037006(14) 0.075265(11) 0.02974(7) Uani 1 1 d .
Re2 Re 0.594633(17) 0.088434(14) 0.010558(11) 0.02901(7) Uani 1 1 d .
Br3 Br 0.36531(6) 0.08847(5) 0.18021(3) 0.05287(18) Uani 1 1 d .
S1 S 0.73494(12) -0.00935(9) -0.00384(8) 0.0383(3) Uani 1 1 d .
S2 S 0.45441(13) -0.10316(10) 0.11655(8) 0.0399(3) Uani 1 1 d .
S3 S 0.43922(12) 0.17260(9) 0.02265(8) 0.0373(3) Uani 1 1 d .
S4 S 0.63155(13) 0.05825(10) 0.13563(8) 0.0424(4) Uani 1 1 d .
P1 P 0.74518(13) -0.13663(11) 0.15071(9) 0.0419(4) Uani 1 1 d .
P2 P 0.70891(13) 0.21853(10) 0.02469(8) 0.0379(4) Uani 1 1 d .
C111 C 0.7653(6) -0.2452(4) 0.1330(4) 0.0521(17) Uani 1 1 d .
C112 C 0.7717(7) -0.3074(5) 0.1844(4) 0.074(2) Uani 1 1 d .
H112 H 0.7553 -0.2962 0.2286 0.088 Uiso 1 1 calc R
C113 C 0.8030(10) -0.3865(6) 0.1679(6) 0.107(4) Uani 1 1 d .
H113 H 0.8046 -0.4285 0.2011 0.128 Uiso 1 1 calc R
C114 C 0.8317(10) -0.4044(7) 0.1042(7) 0.121(4) Uani 1 1 d .
H114 H 0.8555 -0.4570 0.0953 0.145 Uiso 1 1 calc R
C115 C 0.8245(9) -0.3425(6) 0.0532(5) 0.097(3) Uani 1 1 d .
H115 H 0.8414 -0.3545 0.0093 0.117 Uiso 1 1 calc R
C116 C 0.7922(6) -0.2626(5) 0.0672(4) 0.068(2) Uani 1 1 d .
H116 H 0.7887 -0.2213 0.0331 0.082 Uiso 1 1 calc R
C121 C 0.8873(6) -0.0992(5) 0.1612(4) 0.0606(19) Uani 1 1 d .
C122 C 0.9750(7) -0.1552(7) 0.1787(5) 0.096(3) Uani 1 1 d .
H122 H 0.9609 -0.2111 0.1834 0.115 Uiso 1 1 calc R
C123 C 1.0831(8) -0.1271(9) 0.1890(7) 0.135(5) Uani 1 1 d .
H123 H 1.1421 -0.1634 0.2013 0.162 Uiso 1 1 calc R
C124 C 1.1005(9) -0.0441(9) 0.1804(6) 0.120(4) Uani 1 1 d .
H124 H 1.1724 -0.0251 0.1854 0.144 Uiso 1 1 calc R
C125 C 1.0181(9) 0.0104(7) 0.1653(5) 0.109(4) Uani 1 1 d .
H125 H 1.0336 0.0662 0.1610 0.130 Uiso 1 1 calc R
C126 C 0.9075(8) -0.0162(6) 0.1557(5) 0.096(3) Uani 1 1 d .
H126 H 0.8498 0.0215 0.1459 0.115 Uiso 1 1 calc R
C131 C 0.7178(6) -0.1314(4) 0.2403(3) 0.0526(17) Uani 1 1 d .
C132 C 0.7765(8) -0.0795(5) 0.2909(4) 0.076(2) Uani 1 1 d .
H132 H 0.8314 -0.0459 0.2799 0.092 Uiso 1 1 calc R
C133 C 0.7527(10) -0.0778(7) 0.3598(5) 0.101(4) Uani 1 1 d .
H133 H 0.7911 -0.0420 0.3939 0.121 Uiso 1 1 calc R
C134 C 0.6732(9) -0.1285(8) 0.3764(5) 0.102(4) Uani 1 1 d .
H134 H 0.6582 -0.1271 0.4219 0.122 Uiso 1 1 calc R
C135 C 0.6164(8) -0.1806(7) 0.3272(5) 0.090(3) Uani 1 1 d .
H135 H 0.5641 -0.2158 0.3396 0.108 Uiso 1 1 calc R
C136 C 0.6355(6) -0.1819(6) 0.2588(4) 0.072(2) Uani 1 1 d .
H136 H 0.5938 -0.2162 0.2248 0.086 Uiso 1 1 calc R
C211 C 0.6848(6) 0.2801(4) -0.0563(3) 0.0514(17) Uani 1 1 d .
C212 C 0.7691(8) 0.3071(5) -0.0883(4) 0.079(2) Uani 1 1 d .
H212 H 0.8417 0.2940 -0.0677 0.094 Uiso 1 1 calc R
C213 C 0.7471(11) 0.3529(6) -0.1501(5) 0.104(4) Uani 1 1 d .
H213 H 0.8038 0.3681 -0.1726 0.125 Uiso 1 1 calc R
C214 C 0.6406(11) 0.3758(7) -0.1781(5) 0.108(4) Uani 1 1 d .
H214 H 0.6260 0.4082 -0.2189 0.130 Uiso 1 1 calc R
C215 C 0.5547(9) 0.3517(5) -0.1469(5) 0.093(3) Uani 1 1 d .
H215 H 0.4829 0.3680 -0.1663 0.111 Uiso 1 1 calc R
C216 C 0.5763(7) 0.3034(5) -0.0870(4) 0.068(2) Uani 1 1 d .
H216 H 0.5185 0.2860 -0.0664 0.081 Uiso 1 1 calc R
C221 C 0.6779(5) 0.2902(4) 0.0915(4) 0.0502(17) Uani 1 1 d .
C222 C 0.6545(8) 0.3739(5) 0.0750(5) 0.081(3) Uani 1 1 d .
H222 H 0.6541 0.3934 0.0294 0.097 Uiso 1 1 calc R
C223 C 0.6324(9) 0.4267(6) 0.1262(7) 0.105(4) Uani 1 1 d .
H223 H 0.6154 0.4816 0.1147 0.126 Uiso 1 1 calc R
C224 C 0.6349(8) 0.3997(7) 0.1942(6) 0.093(3) Uani 1 1 d .
H224 H 0.6222 0.4364 0.2289 0.112 Uiso 1 1 calc R
C225 C 0.6561(8) 0.3185(7) 0.2106(5) 0.091(3) Uani 1 1 d .
H225 H 0.6564 0.2995 0.2563 0.109 Uiso 1 1 calc R
C226 C 0.6772(7) 0.2648(5) 0.1593(4) 0.072(2) Uani 1 1 d .
H226 H 0.6914 0.2096 0.1711 0.086 Uiso 1 1 calc R
C231 C 0.8575(5) 0.2060(4) 0.0482(4) 0.0481(16) Uani 1 1 d .
C232 C 0.9232(6) 0.2527(5) 0.1014(4) 0.064(2) Uani 1 1 d .
H232 H 0.8910 0.2910 0.1270 0.076 Uiso 1 1 calc R
C233 C 1.0374(7) 0.2421(6) 0.1164(5) 0.086(3) Uani 1 1 d .
H233 H 1.0806 0.2707 0.1540 0.103 Uiso 1 1 calc R
C234 C 1.0858(7) 0.1901(7) 0.0762(6) 0.090(3) Uani 1 1 d .
H234 H 1.1622 0.1854 0.0849 0.108 Uiso 1 1 calc R
C235 C 1.0240(7) 0.1459(6) 0.0245(5) 0.084(3) Uani 1 1 d .
H235 H 1.0578 0.1097 -0.0020 0.100 Uiso 1 1 calc R
C236 C 0.9092(6) 0.1531(5) 0.0093(4) 0.066(2) Uani 1 1 d .
H236 H 0.8676 0.1220 -0.0273 0.079 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'
S S 0.1246 0.1234 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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 Re1 S1 89.91(5) . .
S4 Re1 S2 89.98(5) . .
S1 Re1 S2 173.15(5) . .
S4 Re1 S3 174.07(5) . 3_655
S1 Re1 S3 89.50(5) . 3_655
S2 Re1 S3 89.90(5) . 3_655
S4 Re1 P1 89.33(6) . .
S1 Re1 P1 93.88(5) . .
S2 Re1 P1 92.97(5) . .
S3 Re1 P1 96.60(5) 3_655 .
S4 Re1 Re3 57.76(4) . .
S1 Re1 Re3 117.32(4) . .
S2 Re1 Re3 57.23(4) . .
S3 Re1 Re3 117.54(4) 3_655 .
P1 Re1 Re3 132.13(4) . .
S4 Re1 Re3 117.49(4) . 3_655
S1 Re1 Re3 57.17(3) . 3_655
S2 Re1 Re3 117.09(4) . 3_655
S3 Re1 Re3 57.53(4) 3_655 3_655
P1 Re1 Re3 137.91(4) . 3_655
Re3 Re1 Re3 89.874(9) . 3_655
S4 Re1 Re2 117.85(4) . 3_655
S1 Re1 Re2 117.01(4) . 3_655
S2 Re1 Re2 57.28(4) . 3_655
S3 Re1 Re2 57.44(4) 3_655 3_655
P1 Re1 Re2 137.05(4) . 3_655
Re3 Re1 Re2 60.129(9) . 3_655
Re3 Re1 Re2 59.868(8) 3_655 3_655
S4 Re1 Re2 57.47(4) . .
S1 Re1 Re2 57.50(4) . .
S2 Re1 Re2 117.06(4) . .
S3 Re1 Re2 117.55(4) 3_655 .
P1 Re1 Re2 132.75(4) . .
Re3 Re1 Re2 59.869(8) . .
Re3 Re1 Re2 60.048(8) 3_655 .
Re2 Re1 Re2 90.051(10) 3_655 .
S1 Re3 S2 89.74(5) 3_655 .
S1 Re3 S4 173.23(5) 3_655 .
S2 Re3 S4 89.56(5) . .
S1 Re3 S3 89.53(5) 3_655 .
S2 Re3 S3 173.84(5) . .
S4 Re3 S3 90.44(5) . .
S1 Re3 Br3 93.31(4) 3_655 .
S2 Re3 Br3 93.05(4) . .
S4 Re3 Br3 93.46(4) . .
S3 Re3 Br3 93.09(4) . .
S1 Re3 Re2 117.41(4) 3_655 .
S2 Re3 Re2 117.73(4) . .
S4 Re3 Re2 57.30(4) . .
S3 Re3 Re2 57.48(4) . .
Br3 Re3 Re2 134.740(19) . .
S1 Re3 Re1 117.53(4) 3_655 .
S2 Re3 Re1 57.56(4) . .
S4 Re3 Re1 56.76(4) . .
S3 Re3 Re1 117.65(4) . .
Br3 Re3 Re1 134.77(2) . .
Re2 Re3 Re1 60.203(8) . .
S1 Re3 Re1 57.35(4) 3_655 3_655
S2 Re3 Re1 117.36(4) . 3_655
S4 Re3 Re1 117.31(4) . 3_655
S3 Re3 Re1 57.40(4) . 3_655
Br3 Re3 Re1 135.10(2) . 3_655
Re2 Re3 Re1 60.082(8) . 3_655
Re1 Re3 Re1 90.126(9) . 3_655
S1 Re3 Re2 57.56(4) 3_655 3_655
S2 Re3 Re2 57.33(4) . 3_655
S4 Re3 Re2 116.74(4) . 3_655
S3 Re3 Re2 117.43(4) . 3_655
Br3 Re3 Re2 135.082(19) . 3_655
Re2 Re3 Re2 90.177(9) . 3_655
Re1 Re3 Re2 60.013(8) . 3_655
Re1 Re3 Re2 60.052(8) 3_655 3_655
S4 Re2 S2 173.07(5) . 3_655
S4 Re2 S3 90.68(5) . .
S2 Re2 S3 90.00(5) 3_655 .
S4 Re2 S1 89.21(5) . .
S2 Re2 S1 89.30(5) 3_655 .
S3 Re2 S1 173.17(5) . .
S4 Re2 P2 94.26(5) . .
S2 Re2 P2 92.66(5) 3_655 .
S3 Re2 P2 87.71(5) . .
S1 Re2 P2 99.10(5) . .
S4 Re2 Re3 57.56(4) . .
S2 Re2 Re3 117.46(4) 3_655 .
S3 Re2 Re3 57.59(4) . .
S1 Re2 Re3 117.01(4) . .
P2 Re2 Re3 131.53(4) . .
S4 Re2 Re1 117.54(4) . 3_655
S2 Re2 Re1 57.46(4) 3_655 3_655
S3 Re2 Re1 57.42(4) . 3_655
S1 Re2 Re1 116.83(4) . 3_655
P2 Re2 Re1 130.62(4) . 3_655
Re3 Re2 Re1 60.050(8) . 3_655
S4 Re2 Re3 116.61(4) . 3_655
S2 Re2 Re3 57.18(4) 3_655 3_655
S3 Re2 Re3 117.25(4) . 3_655
S1 Re2 Re3 57.01(3) . 3_655
P2 Re2 Re3 138.32(4) . 3_655
Re3 Re2 Re3 89.823(9) . 3_655
Re1 Re2 Re3 59.858(8) 3_655 3_655
S4 Re2 Re1 56.73(4) . .
S2 Re2 Re1 117.06(4) 3_655 .
S3 Re2 Re1 117.48(4) . .
S1 Re2 Re1 57.13(4) . .
P2 Re2 Re1 139.24(4) . .
Re3 Re2 Re1 59.928(8) . .
Re1 Re2 Re1 89.949(10) 3_655 .
Re3 Re2 Re1 59.900(8) 3_655 .
Re3 S1 Re1 65.48(4) 3_655 .
Re3 S1 Re2 65.44(4) 3_655 .
Re1 S1 Re2 65.37(4) . .
Re3 S2 Re2 65.49(4) . 3_655
Re3 S2 Re1 65.21(4) . .
Re2 S2 Re1 65.26(4) 3_655 .
Re2 S3 Re1 65.13(4) . 3_655
Re2 S3 Re3 64.92(4) . .
Re1 S3 Re3 65.06(4) 3_655 .
Re1 S4 Re2 65.80(4) . .
Re1 S4 Re3 65.49(4) . .
Re2 S4 Re3 65.14(4) . .
C111 P1 C131 106.3(3) . .
C111 P1 C121 100.1(3) . .
C131 P1 C121 103.9(3) . .
C111 P1 Re1 116.7(2) . .
C131 P1 Re1 112.5(2) . .
C121 P1 Re1 115.9(3) . .
C231 P2 C211 104.8(3) . .
C231 P2 C221 104.2(3) . .
C211 P2 C221 103.3(3) . .
C231 P2 Re2 116.9(2) . .
C211 P2 Re2 112.0(2) . .
C221 P2 Re2 114.3(2) . .
C112 C111 C116 120.0(7) . .
C112 C111 P1 123.7(6) . .
C116 C111 P1 115.5(5) . .
C113 C112 C111 118.7(8) . .
C114 C113 C112 122.1(9) . .
C113 C114 C115 119.0(10) . .
C114 C115 C116 120.8(9) . .
C115 C116 C111 119.4(8) . .
C126 C121 C122 120.4(8) . .
C126 C121 P1 120.1(7) . .
C122 C121 P1 119.5(7) . .
C123 C122 C121 120.0(10) . .
C124 C123 C122 118.2(12) . .
C125 C124 C123 122.7(10) . .
C124 C125 C126 120.3(11) . .
C121 C126 C125 118.4(10) . .
C132 C131 C136 118.8(7) . .
C132 C131 P1 121.5(6) . .
C136 C131 P1 119.7(6) . .
C131 C132 C133 119.5(9) . .
C134 C133 C132 120.2(10) . .
C135 C134 C133 120.6(9) . .
C134 C135 C136 120.5(10) . .
C135 C136 C131 120.3(9) . .
C212 C211 C216 118.2(7) . .
C212 C211 P2 122.9(6) . .
C216 C211 P2 118.8(5) . .
C213 C212 C211 121.1(9) . .
C214 C213 C212 119.2(10) . .
C215 C214 C213 121.4(9) . .
C214 C215 C216 119.3(9) . .
C215 C216 C211 120.8(8) . .
C226 C221 C222 117.6(7) . .
C226 C221 P2 121.4(6) . .
C222 C221 P2 121.1(6) . .
C223 C222 C221 120.1(9) . .
C224 C223 C222 120.9(10) . .
C225 C224 C223 119.5(9) . .
C224 C225 C226 119.9(9) . .
C221 C226 C225 122.0(9) . .
C236 C231 C232 117.9(7) . .
C236 C231 P2 119.7(5) . .
C232 C231 P2 122.3(6) . .
C231 C232 C233 120.1(8) . .
C234 C233 C232 120.3(9) . .
C235 C234 C233 120.1(8) . .
C234 C235 C236 121.1(9) . .
C231 C236 C235 120.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 S4 2.3807(16) .
Re1 S1 2.3998(15) .
Re1 S2 2.4078(15) .
Re1 S3 2.4093(15) 3_655
Re1 P1 2.5167(16) .
Re1 Re3 2.5900(3) .
Re1 Re3 2.5932(3) 3_655
Re1 Re2 2.5940(3) 3_655
Re1 Re2 2.5972(3) .
Re3 S1 2.3950(15) 3_655
Re3 S2 2.3988(16) .
Re3 S4 2.4077(16) .
Re3 S3 2.4128(15) .
Re3 Br3 2.5471(7) .
Re3 Re2 2.5884(3) .
Re3 Re1 2.5932(3) 3_655
Re3 Re2 2.5971(3) 3_655
Re2 S4 2.4006(15) .
Re2 S2 2.4028(15) 3_655
Re2 S3 2.4099(15) .
Re2 S1 2.4098(15) .
Re2 P2 2.5223(15) .
Re2 Re1 2.5940(3) 3_655
Re2 Re3 2.5971(3) 3_655
S1 Re3 2.3950(15) 3_655
S2 Re2 2.4028(15) 3_655
S3 Re1 2.4093(15) 3_655
P1 C111 1.817(7) .
P1 C131 1.821(7) .
P1 C121 1.835(7) .
P2 C231 1.817(7) .
P2 C211 1.819(7) .
P2 C221 1.827(7) .
C111 C112 1.401(10) .
C111 C116 1.400(10) .
C112 C113 1.393(12) .
C113 C114 1.371(13) .
C114 C115 1.391(14) .
C115 C116 1.396(11) .
C121 C126 1.375(11) .
C121 C122 1.404(11) .
C122 C123 1.391(12) .
C123 C124 1.377(16) .
C124 C125 1.336(16) .
C125 C126 1.413(13) .
C131 C132 1.375(10) .
C131 C136 1.408(10) .
C132 C133 1.412(11) .
C133 C134 1.370(14) .
C134 C135 1.350(14) .
C135 C136 1.383(10) .
C211 C212 1.387(10) .
C211 C216 1.406(10) .
C212 C213 1.379(12) .
C213 C214 1.371(14) .
C214 C215 1.381(13) .
C215 C216 1.370(11) .
C221 C226 1.366(10) .
C221 C222 1.409(10) .
C222 C223 1.373(12) .
C223 C224 1.370(14) .
C224 C225 1.364(14) .
C225 C226 1.379(11) .
C231 C236 1.377(9) .
C231 C232 1.392(10) .
C232 C233 1.397(11) .
C233 C234 1.361(13) .
C234 C235 1.332(13) .
C235 C236 1.398(10) .
