#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114042.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_7114042
loop_
_publ_author_name
'Baudron, Stéphane A.'
'Deluzet, André'
'Boubekeur, Kamal'
'Batail, Patrick'
_publ_section_title
;
 Jahn-Teller distortion of the open-shell 23-electron chalcogenide
 rhenium cluster cores in crystals of the series, 
{[Re₆Q₈]³⁺(X⁻)₆}³⁻ (Q = S, Se; X = Cl, CN)
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2124
_journal_page_last               2125
_journal_paper_doi               10.1039/b205241e
_journal_year                    2002
_chemical_formula_sum            'C106 H86 N8 P4 Re6 S8'
_chemical_formula_weight         2969.39
_chemical_name_common            '(PPh4)4 Re6S8(CN)6 (CH3CN)2'
_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                109.451(14)
_cell_angle_beta                 95.717(16)
_cell_angle_gamma                102.070(16)
_cell_formula_units_Z            1
_cell_length_a                   12.4120(18)
_cell_length_b                   13.0464(16)
_cell_length_c                   16.699(2)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     2451.0(6)
_computing_cell_refinement       'SELECT, CELL [STOE-IPDS]'
_computing_data_collection       'EXPOSE, [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE, [STOE-IPDS]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi. incr. == 1.4'
_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  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24095
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    7.667
_exptl_absorpt_correction_T_max  0.5597
_exptl_absorpt_correction_T_min  0.0464
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.5390
_exptl_crystal_size_mid          0.4236
_exptl_crystal_size_min          0.0770
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.00061(4)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0094P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                6557
_reflns_number_total             8855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205241e.txt
_cod_data_source_block           4moins_abmerge
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2451.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114042
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
Re1 Re 0.38110(2) 0.064785(19) 0.014901(13) 0.01041(6) Uani 1 1 d .
Re2 Re 0.46358(2) -0.065979(19) 0.079087(13) 0.01049(6) Uani 1 1 d .
Re3 Re 0.59147(2) 0.124868(18) 0.088008(13) 0.01033(6) Uani 1 1 d .
S1 S 0.27310(13) -0.11581(12) 0.00549(9) 0.0152(3) Uani 1 1 d .
S2 S 0.33912(13) 0.00454(12) -0.13984(9) 0.0147(3) Uani 1 1 d .
S3 S 0.50939(13) 0.23544(12) 0.02248(9) 0.0152(3) Uani 1 1 d .
S4 S 0.44104(13) 0.11289(12) 0.16730(8) 0.0148(3) Uani 1 1 d .
C1 C 0.2432(5) 0.1455(5) 0.0296(3) 0.0178(14) Uani 1 1 d .
C2 C 0.4257(5) -0.1422(5) 0.1736(3) 0.0116(12) Uani 1 1 d .
C3 C 0.6957(5) 0.2732(5) 0.1909(4) 0.0182(13) Uiso 1 1 d .
N1 N 0.1770(5) 0.1893(4) 0.0390(3) 0.0207(12) Uani 1 1 d .
N2 N 0.4077(5) -0.1757(5) 0.2238(3) 0.0283(14) Uani 1 1 d .
N3 N 0.7476(4) 0.3492(4) 0.2438(3) 0.0225(12) Uani 1 1 d .
P1 P 0.00857(13) -0.27272(13) 0.20888(9) 0.0133(3) Uani 1 1 d .
C4 C -0.1420(5) -0.3176(5) 0.1822(3) 0.0168(14) Uani 1 1 d .
C5 C -0.2043(5) -0.2551(5) 0.1519(3) 0.0165(13) Uani 1 1 d .
H5 H -0.1687 -0.1861 0.1498 0.020 Uiso 1 1 calc R
C6 C -0.3177(5) -0.2971(5) 0.1254(4) 0.0189(14) Uani 1 1 d .
H6 H -0.3588 -0.2569 0.1038 0.023 Uiso 1 1 calc R
C7 C -0.3722(5) -0.3978(6) 0.1302(4) 0.0234(15) Uani 1 1 d .
H7 H -0.4495 -0.4247 0.1120 0.028 Uiso 1 1 calc R
C8 C -0.3134(5) -0.4584(5) 0.1616(4) 0.0190(14) Uani 1 1 d .
H8 H -0.3509 -0.5260 0.1650 0.023 Uiso 1 1 calc R
C9 C -0.1979(5) -0.4191(5) 0.1883(3) 0.0140(12) Uani 1 1 d .
H9 H -0.1580 -0.4599 0.2101 0.017 Uiso 1 1 calc R
C10 C 0.0537(5) -0.2703(5) 0.3148(3) 0.0145(13) Uani 1 1 d .
C11 C -0.0164(5) -0.2614(5) 0.3755(4) 0.0161(13) Uani 1 1 d .
H11 H -0.0898 -0.2588 0.3607 0.019 Uiso 1 1 calc R
C12 C 0.0216(5) -0.2566(5) 0.4564(4) 0.0206(14) Uani 1 1 d .
H12 H -0.0272 -0.2546 0.4953 0.025 Uiso 1 1 calc R
C13 C 0.1316(6) -0.2548(5) 0.4813(4) 0.0214(14) Uani 1 1 d .
H13 H 0.1573 -0.2494 0.5372 0.026 Uiso 1 1 calc R
C14 C 0.2037(6) -0.2610(6) 0.4224(4) 0.0261(16) Uani 1 1 d .
H14 H 0.2779 -0.2601 0.4387 0.031 Uiso 1 1 calc R
C15 C 0.1655(5) -0.2684(6) 0.3395(4) 0.0231(15) Uani 1 1 d .
H15 H 0.2139 -0.2720 0.3002 0.028 Uiso 1 1 calc R
C16 C 0.0628(5) -0.1348(5) 0.2062(4) 0.0156(13) Uani 1 1 d .
C17 C 0.1403(5) -0.0540(5) 0.2764(4) 0.0220(14) Uani 1 1 d .
H17 H 0.1579 -0.0674 0.3268 0.026 Uiso 1 1 calc R
C18 C 0.1909(6) 0.0479(6) 0.2687(4) 0.0263(15) Uani 1 1 d .
H18 H 0.2442 0.1025 0.3142 0.032 Uiso 1 1 calc R
C19 C 0.1630(6) 0.0681(5) 0.1947(4) 0.0250(15) Uani 1 1 d .
H19 H 0.1973 0.1362 0.1904 0.030 Uiso 1 1 calc R
C20 C 0.0841(5) -0.0121(5) 0.1266(4) 0.0214(14) Uani 1 1 d .
H20 H 0.0637 0.0034 0.0776 0.026 Uiso 1 1 calc R
C21 C 0.0351(5) -0.1152(5) 0.1306(4) 0.0187(13) Uani 1 1 d .
H21 H -0.0155 -0.1705 0.0836 0.022 Uiso 1 1 calc R
C22 C 0.0731(5) -0.3687(5) 0.1358(3) 0.0145(13) Uani 1 1 d .
C23 C 0.1554(5) -0.3265(5) 0.0966(4) 0.0193(14) Uani 1 1 d .
H23 H 0.1740 -0.2506 0.1041 0.023 Uiso 1 1 calc R
C24 C 0.2100(6) -0.3999(6) 0.0455(4) 0.0245(15) Uani 1 1 d .
H24 H 0.2659 -0.3722 0.0192 0.029 Uiso 1 1 calc R
C25 C 0.1826(6) -0.5119(6) 0.0332(4) 0.0227(15) Uani 1 1 d .
H25 H 0.2199 -0.5597 -0.0010 0.027 Uiso 1 1 calc R
C26 C 0.0994(6) -0.5542(5) 0.0718(4) 0.0237(15) Uani 1 1 d .
H26 H 0.0809 -0.6302 0.0639 0.028 Uiso 1 1 calc R
C27 C 0.0440(6) -0.4829(5) 0.1221(4) 0.0214(15) Uani 1 1 d .
H27 H -0.0131 -0.5114 0.1471 0.026 Uiso 1 1 calc R
P2 P 0.39906(13) 0.30917(12) 0.55759(9) 0.0134(3) Uani 1 1 d .
C28 C 0.4798(5) 0.2424(5) 0.4821(3) 0.0150(13) Uani 1 1 d .
C29 C 0.5589(5) 0.3092(5) 0.4542(4) 0.0158(13) Uani 1 1 d .
H29 H 0.5723 0.3872 0.4769 0.019 Uiso 1 1 calc R
C30 C 0.6170(5) 0.2589(6) 0.3927(4) 0.0217(15) Uani 1 1 d .
H30 H 0.6683 0.3030 0.3727 0.026 Uiso 1 1 calc R
C31 C 0.5997(6) 0.1443(6) 0.3610(4) 0.0263(17) Uani 1 1 d .
H31 H 0.6393 0.1114 0.3195 0.032 Uiso 1 1 calc R
C32 C 0.5246(6) 0.0773(6) 0.3898(4) 0.0277(16) Uani 1 1 d .
H32 H 0.5150 -0.0002 0.3693 0.033 Uiso 1 1 calc R
C33 C 0.4631(6) 0.1271(5) 0.4499(4) 0.0220(15) Uani 1 1 d .
H33 H 0.4105 0.0824 0.4685 0.026 Uiso 1 1 calc R
C34 C 0.3068(5) 0.2006(5) 0.5799(4) 0.0177(14) Uani 1 1 d .
C35 C 0.3279(5) 0.1793(5) 0.6560(4) 0.0207(14) Uani 1 1 d .
H35 H 0.3885 0.2261 0.6993 0.025 Uiso 1 1 calc R
C36 C 0.2597(6) 0.0897(5) 0.6669(4) 0.0273(16) Uani 1 1 d .
H36 H 0.2736 0.0760 0.7176 0.033 Uiso 1 1 calc R
C37 C 0.1703(6) 0.0198(6) 0.6026(4) 0.0271(16) Uani 1 1 d .
H37 H 0.1237 -0.0409 0.6100 0.033 Uiso 1 1 calc R
C38 C 0.1504(6) 0.0405(6) 0.5267(4) 0.0283(16) Uani 1 1 d .
H38 H 0.0914 -0.0078 0.4826 0.034 Uiso 1 1 calc R
C39 C 0.2164(5) 0.1306(5) 0.5166(4) 0.0200(14) Uani 1 1 d .
H39 H 0.2006 0.1453 0.4665 0.024 Uiso 1 1 calc R
C40 C 0.4921(5) 0.4085(5) 0.6532(3) 0.0140(13) Uani 1 1 d .
C41 C 0.4860(5) 0.5200(5) 0.6895(4) 0.0190(14) Uani 1 1 d .
H41 H 0.4330 0.5456 0.6635 0.023 Uiso 1 1 calc R
C42 C 0.5601(6) 0.5922(5) 0.7649(4) 0.0211(15) Uani 1 1 d .
H42 H 0.5577 0.6668 0.7886 0.025 Uiso 1 1 calc R
C43 C 0.6373(5) 0.5539(5) 0.8051(4) 0.0220(15) Uani 1 1 d .
H43 H 0.6851 0.6022 0.8564 0.026 Uiso 1 1 calc R
C44 C 0.6434(6) 0.4438(6) 0.7690(4) 0.0265(16) Uani 1 1 d .
H44 H 0.6956 0.4182 0.7959 0.032 Uiso 1 1 calc R
C45 C 0.5717(6) 0.3712(5) 0.6928(4) 0.0231(15) Uani 1 1 d .
H45 H 0.5770 0.2976 0.6681 0.028 Uiso 1 1 calc R
C46 C 0.3122(5) 0.3741(5) 0.5081(4) 0.0182(13) Uani 1 1 d .
C47 C 0.3087(5) 0.3646(5) 0.4228(4) 0.0185(13) Uani 1 1 d .
H47 H 0.3552 0.3275 0.3905 0.022 Uiso 1 1 calc R
C48 C 0.2362(6) 0.4100(6) 0.3858(5) 0.0345(18) Uani 1 1 d .
H48 H 0.2338 0.4028 0.3283 0.041 Uiso 1 1 calc R
C49 C 0.1678(6) 0.4656(6) 0.4326(5) 0.0358(18) Uani 1 1 d .
H49 H 0.1185 0.4951 0.4067 0.043 Uiso 1 1 calc R
C50 C 0.1717(6) 0.4780(6) 0.5181(5) 0.0320(17) Uani 1 1 d .
H50 H 0.1263 0.5173 0.5500 0.038 Uiso 1 1 calc R
C51 C 0.2437(5) 0.4318(5) 0.5574(4) 0.0222(15) Uani 1 1 d .
H51 H 0.2460 0.4392 0.6149 0.027 Uiso 1 1 calc R
N4 N 0.9614(7) 0.1937(7) 0.3273(5) 0.064(2) Uani 1 1 d .
C52 C 0.9597(7) 0.2024(8) 0.2624(5) 0.048(2) Uani 1 1 d .
C53 C 0.9564(8) 0.2124(9) 0.1788(6) 0.061(3) Uani 1 1 d .
H53A H 0.9078 0.1453 0.1357 0.091 Uiso 1 1 calc R
H53B H 1.0306 0.2226 0.1656 0.091 Uiso 1 1 calc R
H53C H 0.9287 0.2760 0.1795 0.091 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'
P P 0.1023 0.0942 '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'
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
C1 Re1 S1 95.70(16) . .
C1 Re1 S2 92.13(15) . .
S1 Re1 S2 89.43(6) . .
C1 Re1 S4 94.97(15) . .
S1 Re1 S4 89.53(6) . .
S2 Re1 S4 172.90(5) . .
C1 Re1 S3 91.61(16) . .
S1 Re1 S3 172.70(5) . .
S2 Re1 S3 90.37(5) . .
S4 Re1 S3 89.78(6) . .
C1 Re1 Re2 132.66(15) . 2_655
S1 Re1 Re2 116.90(4) . 2_655
S2 Re1 Re2 57.38(4) . 2_655
S4 Re1 Re2 117.18(4) . 2_655
S3 Re1 Re2 57.28(3) . 2_655
C1 Re1 Re3 134.48(15) . .
S1 Re1 Re3 116.89(4) . .
S2 Re1 Re3 117.45(4) . .
S4 Re1 Re3 57.11(4) . .
S3 Re1 Re3 57.02(4) . .
Re2 Re1 Re3 60.123(14) 2_655 .
C1 Re1 Re3 135.49(15) . 2_655
S1 Re1 Re3 57.01(3) . 2_655
S2 Re1 Re3 57.07(4) . 2_655
S4 Re1 Re3 116.81(4) . 2_655
S3 Re1 Re3 117.16(4) . 2_655
Re2 Re1 Re3 59.935(17) 2_655 2_655
Re3 Re1 Re3 89.94(2) . 2_655
C1 Re1 Re2 137.39(15) . .
S1 Re1 Re2 57.03(4) . .
S2 Re1 Re2 116.96(4) . .
S4 Re1 Re2 56.93(4) . .
S3 Re1 Re2 116.88(4) . .
Re2 Re1 Re2 89.948(15) 2_655 .
Re3 Re1 Re2 59.896(15) . .
Re3 Re1 Re2 59.919(14) 2_655 .
C1 Re1 Re1 177.70(15) . 2_655
S1 Re1 Re1 86.21(4) . 2_655
S2 Re1 Re1 86.60(4) . 2_655
S4 Re1 Re1 86.32(4) . 2_655
S3 Re1 Re1 86.49(4) . 2_655
Re2 Re1 Re1 45.079(11) 2_655 2_655
Re3 Re1 Re1 45.042(12) . 2_655
Re3 Re1 Re1 44.900(16) 2_655 2_655
Re2 Re1 Re1 44.869(11) . 2_655
C2 Re2 S4 93.51(13) . .
C2 Re2 S1 95.39(15) . .
S4 Re2 S1 89.64(5) . .
C2 Re2 S3 93.47(13) . 2_655
S4 Re2 S3 173.02(5) . 2_655
S1 Re2 S3 89.49(5) . 2_655
C2 Re2 S2 92.00(15) . 2_655
S4 Re2 S2 89.81(5) . 2_655
S1 Re2 S2 172.62(5) . 2_655
S3 Re2 S2 90.16(5) 2_655 2_655
C2 Re2 Re1 133.70(14) . 2_655
S4 Re2 Re1 117.32(4) . 2_655
S1 Re2 Re1 116.96(4) . 2_655
S3 Re2 Re1 57.24(4) 2_655 2_655
S2 Re2 Re1 57.09(3) 2_655 2_655
C2 Re2 Re3 133.84(14) . .
S4 Re2 Re3 57.18(4) . .
S1 Re2 Re3 116.85(4) . .
S3 Re2 Re3 117.36(4) 2_655 .
S2 Re2 Re3 57.07(4) 2_655 .
Re1 Re2 Re3 60.183(15) 2_655 .
C2 Re2 Re3 136.14(14) . 2_655
S4 Re2 Re3 117.12(4) . 2_655
S1 Re2 Re3 57.03(4) . 2_655
S3 Re2 Re3 56.95(4) 2_655 2_655
S2 Re2 Re3 117.00(4) 2_655 2_655
Re1 Re2 Re3 59.965(16) 2_655 2_655
Re3 Re2 Re3 89.99(2) . 2_655
C2 Re2 Re1 136.23(14) . .
S4 Re2 Re1 57.15(4) . .
S1 Re2 Re1 56.99(4) . .
S3 Re2 Re1 116.93(4) 2_655 .
S2 Re2 Re1 116.92(4) 2_655 .
Re1 Re2 Re1 90.052(15) 2_655 .
Re3 Re2 Re1 59.897(15) . .
Re3 Re2 Re1 60.009(14) 2_655 .
C2 Re2 Re2 178.40(14) . 2_655
S4 Re2 Re2 86.54(4) . 2_655
S1 Re2 Re2 86.22(4) . 2_655
S3 Re2 Re2 86.49(4) 2_655 2_655
S2 Re2 Re2 86.40(4) 2_655 2_655
Re1 Re2 Re2 45.131(11) 2_655 2_655
Re3 Re2 Re2 45.043(14) . 2_655
Re3 Re2 Re2 44.952(14) 2_655 2_655
Re1 Re2 Re2 44.921(11) . 2_655
C3 Re3 S3 92.11(17) . .
C3 Re3 S1 94.40(15) . 2_655
S3 Re3 S1 89.75(5) . 2_655
C3 Re3 S4 92.87(15) . .
S3 Re3 S4 90.05(5) . .
S1 Re3 S4 172.73(5) 2_655 .
C3 Re3 S2 94.50(17) . 2_655
S3 Re3 S2 173.39(5) . 2_655
S1 Re3 S2 89.44(5) 2_655 2_655
S4 Re3 S2 89.93(5) . 2_655
C3 Re3 Re2 135.26(16) . .
S3 Re3 Re2 117.48(4) . .
S1 Re3 Re2 116.87(4) 2_655 .
S4 Re3 Re2 57.08(4) . .
S2 Re3 Re2 57.36(4) 2_655 .
C3 Re3 Re1 133.63(16) . .
S3 Re3 Re1 57.32(4) . .
S1 Re3 Re1 116.96(4) 2_655 .
S4 Re3 Re1 57.24(4) . .
S2 Re3 Re1 117.52(4) 2_655 .
Re2 Re3 Re1 60.208(17) . .
C3 Re3 Re2 134.70(17) . 2_655
S3 Re3 Re2 57.29(3) . 2_655
S1 Re3 Re2 57.09(4) 2_655 2_655
S4 Re3 Re2 117.09(4) . 2_655
S2 Re3 Re2 117.10(3) 2_655 2_655
Re2 Re3 Re2 90.01(2) . 2_655
Re1 Re3 Re2 59.911(18) . 2_655
C3 Re3 Re1 136.31(16) . 2_655
S3 Re3 Re1 117.33(3) . 2_655
S1 Re3 Re1 57.03(4) 2_655 2_655
S4 Re3 Re1 116.92(4) . 2_655
S2 Re3 Re1 57.06(3) 2_655 2_655
Re2 Re3 Re1 59.882(15) . 2_655
Re1 Re3 Re1 90.06(2) . 2_655
Re2 Re3 Re1 60.072(15) 2_655 2_655
C3 Re3 Re3 178.69(16) . 2_655
S3 Re3 Re3 86.77(4) . 2_655
S1 Re3 Re3 86.27(4) 2_655 2_655
S4 Re3 Re3 86.46(4) . 2_655
S2 Re3 Re3 86.63(4) 2_655 2_655
Re2 Re3 Re3 45.048(14) . 2_655
Re1 Re3 Re3 45.100(16) . 2_655
Re2 Re3 Re3 44.957(14) 2_655 2_655
Re1 Re3 Re3 44.957(13) 2_655 2_655
Re3 S1 Re1 65.95(4) 2_655 .
Re3 S1 Re2 65.87(4) 2_655 .
Re1 S1 Re2 65.98(4) . .
Re1 S2 Re3 65.87(4) . 2_655
Re1 S2 Re2 65.53(4) . 2_655
Re3 S2 Re2 65.57(4) 2_655 2_655
Re3 S3 Re1 65.66(4) . .
Re3 S3 Re2 65.76(4) . 2_655
Re1 S3 Re2 65.48(4) . 2_655
Re2 S4 Re3 65.74(4) . .
Re2 S4 Re1 65.93(4) . .
Re3 S4 Re1 65.65(4) . .
N1 C1 Re1 177.4(6) . .
N2 C2 Re2 176.8(5) . .
N3 C3 Re3 179.0(5) . .
C10 P1 C4 109.4(3) . .
C10 P1 C16 108.7(3) . .
C4 P1 C16 112.2(3) . .
C10 P1 C22 106.7(3) . .
C4 P1 C22 112.0(3) . .
C16 P1 C22 107.6(3) . .
C9 C4 C5 119.4(6) . .
C9 C4 P1 119.3(4) . .
C5 C4 P1 121.2(5) . .
C6 C5 C4 119.3(6) . .
C5 C6 C7 121.1(6) . .
C8 C7 C6 120.4(6) . .
C7 C8 C9 120.2(6) . .
C8 C9 C4 119.6(5) . .
C11 C10 C15 119.0(5) . .
C11 C10 P1 121.9(5) . .
C15 C10 P1 118.8(4) . .
C12 C11 C10 120.4(6) . .
C11 C12 C13 120.9(5) . .
C12 C13 C14 119.5(6) . .
C15 C14 C13 120.1(6) . .
C14 C15 C10 119.9(5) . .
C17 C16 C21 121.5(6) . .
C17 C16 P1 119.1(5) . .
C21 C16 P1 119.1(5) . .
C16 C17 C18 118.0(6) . .
C19 C18 C17 120.8(6) . .
C18 C19 C20 120.3(6) . .
C19 C20 C21 120.6(6) . .
C20 C21 C16 118.8(6) . .
C23 C22 C27 120.1(5) . .
C23 C22 P1 119.3(5) . .
C27 C22 P1 120.5(4) . .
C22 C23 C24 118.8(6) . .
C25 C24 C23 121.1(6) . .
C24 C25 C26 120.0(5) . .
C27 C26 C25 119.6(6) . .
C26 C27 C22 120.4(6) . .
C40 P2 C34 111.6(3) . .
C40 P2 C46 112.1(3) . .
C34 P2 C46 106.9(3) . .
C40 P2 C28 109.1(3) . .
C34 P2 C28 107.3(3) . .
C46 P2 C28 109.6(3) . .
C33 C28 C29 119.7(5) . .
C33 C28 P2 121.5(5) . .
C29 C28 P2 118.8(4) . .
C30 C29 C28 119.5(6) . .
C31 C30 C29 120.3(6) . .
C30 C31 C32 120.9(5) . .
C31 C32 C33 119.1(6) . .
C28 C33 C32 120.3(6) . .
C39 C34 C35 119.2(6) . .
C39 C34 P2 118.2(5) . .
C35 C34 P2 122.5(5) . .
C36 C35 C34 120.1(6) . .
C35 C36 C37 120.0(7) . .
C36 C37 C38 119.7(7) . .
C39 C38 C37 120.4(6) . .
C38 C39 C34 120.6(6) . .
C45 C40 C41 119.8(5) . .
C45 C40 P2 117.7(4) . .
C41 C40 P2 122.4(5) . .
C42 C41 C40 119.2(6) . .
C43 C42 C41 120.7(5) . .
C44 C43 C42 119.9(6) . .
C43 C44 C45 120.2(6) . .
C44 C45 C40 120.1(5) . .
C47 C46 C51 120.1(6) . .
C47 C46 P2 121.7(4) . .
C51 C46 P2 118.1(5) . .
C48 C47 C46 120.0(6) . .
C49 C48 C47 120.8(6) . .
C48 C49 C50 120.0(7) . .
C49 C50 C51 120.5(6) . .
C46 C51 C50 118.5(6) . .
N4 C52 C53 179.3(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.183(7) .
Re1 S1 2.4007(16) .
Re1 S2 2.4029(14) .
Re1 S4 2.4059(14) .
Re1 S3 2.4079(17) .
Re1 Re2 2.6052(5) 2_655
Re1 Re3 2.6066(6) .
Re1 Re3 2.6131(5) 2_655
Re1 Re2 2.6148(5) .
Re1 Re1 3.6928(7) 2_655
Re2 C2 2.167(6) .
Re2 S4 2.3999(14) .
Re2 S1 2.4018(17) .
Re2 S3 2.4090(13) 2_655
Re2 S2 2.4106(17) 2_655
Re2 Re1 2.6052(5) 2_655
Re2 Re3 2.6066(6) .
Re2 Re3 2.6108(5) 2_655
Re2 Re2 3.6894(7) 2_655
Re3 C3 2.161(6) .
Re3 S3 2.4000(15) .
Re3 S1 2.4001(14) 2_655
Re3 S4 2.4025(15) .
Re3 S2 2.4029(16) 2_655
Re3 Re2 2.6108(5) 2_655
Re3 Re1 2.6131(5) 2_655
Re3 Re3 3.6891(11) 2_655
S1 Re3 2.4001(14) 2_655
S2 Re3 2.4031(16) 2_655
S2 Re2 2.4107(17) 2_655
S3 Re2 2.4090(13) 2_655
C1 N1 1.090(8) .
C2 N2 1.088(8) .
C3 N3 1.102(8) .
P1 C10 1.790(6) .
P1 C4 1.799(6) .
P1 C16 1.802(6) .
P1 C22 1.816(5) .
C4 C9 1.403(9) .
C4 C5 1.407(8) .
C5 C6 1.367(9) .
C6 C7 1.379(9) .
C7 C8 1.368(9) .
C8 C9 1.390(8) .
C10 C11 1.391(7) .
C10 C15 1.399(8) .
C11 C12 1.363(8) .
C12 C13 1.380(9) .
C13 C14 1.389(8) .
C14 C15 1.383(9) .
C16 C17 1.392(8) .
C16 C21 1.394(8) .
C17 C18 1.400(9) .
C18 C19 1.374(9) .
C19 C20 1.379(9) .
C20 C21 1.382(9) .
C22 C23 1.383(8) .
C22 C27 1.391(9) .
C23 C24 1.395(8) .
C24 C25 1.369(9) .
C25 C26 1.384(9) .
C26 C27 1.381(8) .
P2 C40 1.787(6) .
P2 C34 1.793(6) .
P2 C46 1.799(7) .
P2 C28 1.800(5) .
C28 C33 1.379(8) .
C28 C29 1.394(8) .
C29 C30 1.380(7) .
C30 C31 1.370(9) .
C31 C32 1.376(10) .
C32 C33 1.393(8) .
C34 C39 1.380(9) .
C34 C35 1.400(9) .
C35 C36 1.369(9) .
C36 C37 1.379(10) .
C37 C38 1.391(10) .
C38 C39 1.356(9) .
C40 C45 1.391(9) .
C40 C41 1.399(8) .
C41 C42 1.391(9) .
C42 C43 1.383(9) .
C43 C44 1.382(9) .
C44 C45 1.388(9) .
C46 C47 1.383(8) .
C46 C51 1.399(8) .
C47 C48 1.378(10) .
C48 C49 1.368(9) .
C49 C50 1.377(10) .
C50 C51 1.402(10) .
N4 C52 1.126(11) .
C52 C53 1.442(12) .
