#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114041.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_7114041
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                109.471(14)
_cell_angle_beta                 95.916(15)
_cell_angle_gamma                101.857(15)
_cell_formula_units_Z            1
_cell_length_a                   12.4400(16)
_cell_length_b                   13.0657(16)
_cell_length_c                   16.729(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     2465.1(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      200(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0637
_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       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25335
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    7.623
_exptl_absorpt_correction_T_max  0.5634
_exptl_absorpt_correction_T_min  0.0581
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.000
_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          0.3850
_exptl_crystal_size_min          0.0760
_refine_diff_density_max         1.754
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.00022(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   0.886
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0273
_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)+(0.0158P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                6440
_reflns_number_total             8946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205241e.txt
_cod_data_source_block           s8200k
_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        2465.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114041
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 0.38137(2) 0.06455(2) 0.014597(15) 0.01534(8) Uani 1 1 d .
Re2 Re 0.46354(2) -0.06599(2) 0.078912(15) 0.01539(7) Uani 1 1 d .
Re3 Re 0.59089(2) 0.12481(2) 0.087956(15) 0.01507(7) Uani 1 1 d .
S1 S 0.27385(15) -0.11618(14) 0.00493(10) 0.0213(4) Uani 1 1 d .
S2 S 0.34004(16) 0.00462(14) -0.13975(10) 0.0216(4) Uani 1 1 d .
S3 S 0.50886(17) 0.23494(13) 0.02222(10) 0.0227(4) Uani 1 1 d .
S4 S 0.44047(16) 0.11230(14) 0.16671(10) 0.0216(4) Uani 1 1 d .
C1 C 0.2454(6) 0.1447(5) 0.0296(4) 0.0188(15) Uani 1 1 d .
C2 C 0.4267(6) -0.1391(6) 0.1720(4) 0.0179(15) Uani 1 1 d .
C3 C 0.6960(6) 0.2729(5) 0.1902(4) 0.0215(16) Uani 1 1 d .
N1 N 0.1785(6) 0.1870(5) 0.0380(4) 0.0322(16) Uani 1 1 d .
N2 N 0.4070(6) -0.1746(5) 0.2216(5) 0.0399(19) Uani 1 1 d .
N3 N 0.7457(5) 0.3481(5) 0.2442(4) 0.0298(16) Uani 1 1 d .
P1 P 0.00882(16) -0.27334(14) 0.20824(10) 0.0197(4) Uani 1 1 d .
C4 C -0.1421(6) -0.3182(5) 0.1817(4) 0.0178(15) Uani 1 1 d .
C5 C -0.2028(6) -0.2564(6) 0.1524(4) 0.0220(16) Uani 1 1 d .
H5 H -0.1663 -0.1873 0.1514 0.026 Uiso 1 1 calc R
C6 C -0.3178(7) -0.2960(6) 0.1243(4) 0.0261(17) Uani 1 1 d .
H6 H -0.3579 -0.2554 0.1024 0.031 Uiso 1 1 calc R
C7 C -0.3721(6) -0.3970(7) 0.1295(4) 0.032(2) Uani 1 1 d .
H7 H -0.4492 -0.4240 0.1113 0.039 Uiso 1 1 calc R
C8 C -0.3118(7) -0.4580(7) 0.1619(5) 0.035(2) Uani 1 1 d .
H8 H -0.3486 -0.5251 0.1662 0.042 Uiso 1 1 calc R
C9 C -0.1975(6) -0.4186(6) 0.1876(4) 0.0226(16) Uani 1 1 d .
H9 H -0.1570 -0.4594 0.2089 0.027 Uiso 1 1 calc R
C10 C 0.0536(6) -0.2711(5) 0.3141(4) 0.0195(15) Uani 1 1 d .
C11 C -0.0156(6) -0.2626(6) 0.3745(4) 0.0276(18) Uani 1 1 d .
H11 H -0.0893 -0.2613 0.3593 0.033 Uiso 1 1 calc R
C12 C 0.0232(7) -0.2560(6) 0.4571(4) 0.033(2) Uani 1 1 d .
H12 H -0.0247 -0.2519 0.4966 0.040 Uiso 1 1 calc R
C13 C 0.1318(7) -0.2553(6) 0.4805(4) 0.0309(18) Uani 1 1 d .
H13 H 0.1577 -0.2509 0.5360 0.037 Uiso 1 1 calc R
C14 C 0.2032(7) -0.2612(7) 0.4221(5) 0.039(2) Uani 1 1 d .
H14 H 0.2772 -0.2602 0.4387 0.047 Uiso 1 1 calc R
C15 C 0.1650(7) -0.2688(6) 0.3384(4) 0.0316(19) Uani 1 1 d .
H15 H 0.2133 -0.2722 0.2992 0.038 Uiso 1 1 calc R
C16 C 0.0612(6) -0.1366(5) 0.2060(4) 0.0199(15) Uani 1 1 d .
C17 C 0.1394(7) -0.0542(6) 0.2744(4) 0.0302(19) Uani 1 1 d .
H17 H 0.1584 -0.0671 0.3248 0.036 Uiso 1 1 calc R
C18 C 0.1882(7) 0.0451(6) 0.2678(5) 0.037(2) Uani 1 1 d .
H18 H 0.2407 0.0991 0.3140 0.044 Uiso 1 1 calc R
C19 C 0.1621(7) 0.0678(6) 0.1953(5) 0.038(2) Uani 1 1 d .
H19 H 0.1961 0.1365 0.1924 0.046 Uiso 1 1 calc R
C20 C 0.0838(7) -0.0133(6) 0.1256(4) 0.0292(18) Uani 1 1 d .
H20 H 0.0652 0.0017 0.0761 0.035 Uiso 1 1 calc R
C21 C 0.0337(6) -0.1162(6) 0.1297(4) 0.0267(17) Uani 1 1 d .
H21 H -0.0173 -0.1709 0.0829 0.032 Uiso 1 1 calc R
C22 C 0.0724(6) -0.3691(5) 0.1354(4) 0.0208(15) Uani 1 1 d .
C23 C 0.1556(6) -0.3281(7) 0.0969(4) 0.0289(18) Uani 1 1 d .
H23 H 0.1754 -0.2521 0.1055 0.035 Uiso 1 1 calc R
C24 C 0.2095(7) -0.4009(7) 0.0453(4) 0.0333(19) Uani 1 1 d .
H24 H 0.2645 -0.3736 0.0186 0.040 Uiso 1 1 calc R
C25 C 0.1817(7) -0.5140(6) 0.0335(4) 0.0281(18) Uani 1 1 d .
H25 H 0.2177 -0.5627 -0.0011 0.034 Uiso 1 1 calc R
C26 C 0.1005(7) -0.5532(6) 0.0732(5) 0.035(2) Uani 1 1 d .
H26 H 0.0832 -0.6287 0.0663 0.042 Uiso 1 1 calc R
C27 C 0.0439(7) -0.4837(6) 0.1232(4) 0.0277(18) Uani 1 1 d .
H27 H -0.0123 -0.5122 0.1484 0.033 Uiso 1 1 calc R
P2 P 0.39906(16) 0.30857(14) 0.55746(10) 0.0196(4) Uani 1 1 d .
C28 C 0.4790(6) 0.2424(5) 0.4828(3) 0.0156(14) Uani 1 1 d .
C29 C 0.5570(7) 0.3086(6) 0.4549(5) 0.0304(19) Uani 1 1 d .
H29 H 0.5694 0.3863 0.4776 0.037 Uiso 1 1 calc R
C30 C 0.6169(7) 0.2601(7) 0.3931(4) 0.034(2) Uani 1 1 d .
H30 H 0.6685 0.3048 0.3742 0.041 Uiso 1 1 calc R
C31 C 0.5988(7) 0.1454(7) 0.3607(4) 0.034(2) Uani 1 1 d .
H31 H 0.6379 0.1123 0.3190 0.041 Uiso 1 1 calc R
C32 C 0.5230(8) 0.0784(6) 0.3892(5) 0.041(2) Uani 1 1 d .
H32 H 0.5123 0.0009 0.3673 0.050 Uiso 1 1 calc R
C33 C 0.4636(6) 0.1259(6) 0.4495(5) 0.0307(19) Uani 1 1 d .
H33 H 0.4127 0.0805 0.4684 0.037 Uiso 1 1 calc R
C34 C 0.3076(6) 0.2011(6) 0.5810(4) 0.0277(18) Uani 1 1 d .
C35 C 0.3292(7) 0.1801(5) 0.6557(4) 0.0249(17) Uani 1 1 d .
H35 H 0.3903 0.2261 0.6986 0.030 Uiso 1 1 calc R
C36 C 0.2601(8) 0.0907(6) 0.6668(5) 0.038(2) Uani 1 1 d .
H36 H 0.2739 0.0770 0.7175 0.046 Uiso 1 1 calc R
C37 C 0.1700(7) 0.0210(6) 0.6022(5) 0.039(2) Uani 1 1 d .
H37 H 0.1232 -0.0390 0.6099 0.047 Uiso 1 1 calc R
C38 C 0.1500(7) 0.0401(6) 0.5280(5) 0.038(2) Uani 1 1 d .
H38 H 0.0907 -0.0083 0.4844 0.046 Uiso 1 1 calc R
C39 C 0.2168(6) 0.1308(6) 0.5161(5) 0.0322(19) Uani 1 1 d .
H39 H 0.2015 0.1448 0.4657 0.039 Uiso 1 1 calc R
C40 C 0.4930(6) 0.4101(5) 0.6532(4) 0.0171(14) Uani 1 1 d .
C41 C 0.4859(7) 0.5200(6) 0.6899(4) 0.0269(17) Uani 1 1 d .
H41 H 0.4319 0.5451 0.6644 0.032 Uiso 1 1 calc R
C42 C 0.5598(7) 0.5922(6) 0.7647(4) 0.0316(19) Uani 1 1 d .
H42 H 0.5580 0.6670 0.7878 0.038 Uiso 1 1 calc R
C43 C 0.6354(7) 0.5541(6) 0.8048(4) 0.032(2) Uani 1 1 d .
H43 H 0.6825 0.6025 0.8562 0.038 Uiso 1 1 calc R
C44 C 0.6426(7) 0.4440(6) 0.7695(5) 0.035(2) Uani 1 1 d .
H44 H 0.6943 0.4186 0.7969 0.043 Uiso 1 1 calc R
C45 C 0.5716(7) 0.3720(5) 0.6926(4) 0.0245(17) Uani 1 1 d .
H45 H 0.5769 0.2986 0.6677 0.029 Uiso 1 1 calc R
C46 C 0.3127(6) 0.3743(5) 0.5090(4) 0.0217(16) Uani 1 1 d .
C47 C 0.3086(7) 0.3645(6) 0.4224(4) 0.0264(17) Uani 1 1 d .
H47 H 0.3550 0.3272 0.3901 0.032 Uiso 1 1 calc R
C48 C 0.2361(8) 0.4099(7) 0.3849(5) 0.041(2) Uani 1 1 d .
H48 H 0.2343 0.4037 0.3277 0.049 Uiso 1 1 calc R
C49 C 0.1663(8) 0.4643(7) 0.4321(7) 0.049(2) Uani 1 1 d .
H49 H 0.1157 0.4924 0.4061 0.059 Uiso 1 1 calc R
C50 C 0.1716(7) 0.4772(7) 0.5177(6) 0.041(2) Uani 1 1 d .
H50 H 0.1265 0.5167 0.5498 0.049 Uiso 1 1 calc R
C51 C 0.2439(7) 0.4318(6) 0.5568(5) 0.0296(18) Uani 1 1 d .
H51 H 0.2462 0.4398 0.6144 0.035 Uiso 1 1 calc R
N4 N 0.9600(10) 0.1918(9) 0.3276(6) 0.090(4) Uani 1 1 d .
C52 C 0.9592(9) 0.2007(9) 0.2638(6) 0.057(3) Uani 1 1 d .
C53 C 0.9558(10) 0.2130(11) 0.1804(6) 0.076(4) Uani 1 1 d .
H53A H 0.9284 0.2771 0.1821 0.114 Uiso 1 1 calc R
H53B H 0.9072 0.1468 0.1367 0.114 Uiso 1 1 calc R
H53C H 1.0298 0.2232 0.1673 0.114 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 S2 92.56(17) . .
C1 Re1 S4 94.50(17) . .
S2 Re1 S4 172.93(6) . .
C1 Re1 S1 95.77(19) . .
S2 Re1 S1 89.50(6) . .
S4 Re1 S1 89.41(6) . .
C1 Re1 S3 91.51(19) . .
S2 Re1 S3 90.20(6) . .
S4 Re1 S3 90.01(6) . .
S1 Re1 S3 172.72(6) . .
C1 Re1 Re3 134.11(16) . .
S2 Re1 Re3 117.33(5) . .
S4 Re1 Re3 57.31(5) . .
S1 Re1 Re3 116.98(5) . .
S3 Re1 Re3 57.00(5) . .
C1 Re1 Re2 132.80(19) . 2_655
S2 Re1 Re2 57.26(5) . 2_655
S4 Re1 Re2 117.37(5) . 2_655
S1 Re1 Re2 116.96(4) . 2_655
S3 Re1 Re2 57.19(4) . 2_655
Re3 Re1 Re2 60.116(14) . 2_655
C1 Re1 Re2 137.05(19) . .
S2 Re1 Re2 116.96(5) . .
S4 Re1 Re2 56.93(4) . .
S1 Re1 Re2 56.90(5) . .
S3 Re1 Re2 117.08(5) . .
Re3 Re1 Re2 60.120(16) . .
Re2 Re1 Re2 90.138(16) 2_655 .
C1 Re1 Re3 135.77(15) . 2_655
S2 Re1 Re3 57.07(4) . 2_655
S4 Re1 Re3 116.81(5) . 2_655
S1 Re1 Re3 56.94(4) . 2_655
S3 Re1 Re3 117.19(4) . 2_655
Re3 Re1 Re3 90.05(2) . 2_655
Re2 Re1 Re3 60.058(17) 2_655 2_655
Re2 Re1 Re3 59.916(14) . 2_655
C1 Re1 Re1 177.81(19) . 2_655
S2 Re1 Re1 86.49(5) . 2_655
S4 Re1 Re1 86.46(5) . 2_655
S1 Re1 Re1 86.19(5) . 2_655
S3 Re1 Re1 86.53(5) . 2_655
Re3 Re1 Re1 45.136(12) . 2_655
Re2 Re1 Re1 45.129(12) 2_655 2_655
Re2 Re1 Re1 45.009(12) . 2_655
Re3 Re1 Re1 44.909(16) 2_655 2_655
C2 Re2 S4 93.03(18) . .
C2 Re2 S1 95.38(19) . .
S4 Re2 S1 89.75(6) . .
C2 Re2 S2 92.06(19) . 2_655
S4 Re2 S2 89.84(6) . 2_655
S1 Re2 S2 172.57(6) . 2_655
C2 Re2 S3 93.95(18) . 2_655
S4 Re2 S3 173.02(6) . 2_655
S1 Re2 S3 89.41(6) . 2_655
S2 Re2 S3 90.10(6) 2_655 2_655
C2 Re2 Re1 134.08(19) . 2_655
S4 Re2 Re1 117.26(5) . 2_655
S1 Re2 Re1 116.90(4) . 2_655
S2 Re2 Re1 57.03(4) 2_655 2_655
S3 Re2 Re1 57.28(5) 2_655 2_655
C2 Re2 Re3 136.54(17) . 2_655
S4 Re2 Re3 117.14(5) . 2_655
S1 Re2 Re3 57.08(4) . 2_655
S2 Re2 Re3 116.83(5) 2_655 2_655
S3 Re2 Re3 56.93(5) 2_655 2_655
Re1 Re2 Re3 59.855(16) 2_655 2_655
C2 Re2 Re3 133.54(17) . .
S4 Re2 Re3 57.23(5) . .
S1 Re2 Re3 116.94(5) . .
S2 Re2 Re3 57.02(5) 2_655 .
S3 Re2 Re3 117.30(5) 2_655 .
Re1 Re2 Re3 60.081(16) 2_655 .
Re3 Re2 Re3 89.91(2) 2_655 .
C2 Re2 Re1 136.02(19) . .
S4 Re2 Re1 57.13(4) . .
S1 Re2 Re1 57.23(5) . .
S2 Re2 Re1 116.72(5) 2_655 .
S3 Re2 Re1 116.94(5) 2_655 .
Re1 Re2 Re1 89.862(16) 2_655 .
Re3 Re2 Re1 60.048(15) 2_655 .
Re3 Re2 Re1 59.750(16) . .
C2 Re2 Re2 178.21(18) . 2_655
S4 Re2 Re2 86.53(5) . 2_655
S1 Re2 Re2 86.36(5) . 2_655
S2 Re2 Re2 86.21(5) 2_655 2_655
S3 Re2 Re2 86.50(5) 2_655 2_655
Re1 Re2 Re2 44.991(12) 2_655 2_655
Re3 Re2 Re2 44.985(13) 2_655 2_655
Re3 Re2 Re2 44.922(14) . 2_655
Re1 Re2 Re2 44.872(11) . 2_655
C3 Re3 S3 92.17(19) . .
C3 Re3 S1 93.72(19) . 2_655
S3 Re3 S1 89.61(6) . 2_655
C3 Re3 S2 94.59(19) . 2_655
S3 Re3 S2 173.23(5) . 2_655
S1 Re3 S2 89.61(6) 2_655 2_655
C3 Re3 S4 93.58(19) . .
S3 Re3 S4 90.21(7) . .
S1 Re3 S4 172.70(5) 2_655 .
S2 Re3 S4 89.71(6) 2_655 .
C3 Re3 Re1 134.14(18) . .
S3 Re3 Re1 57.45(5) . .
S1 Re3 Re1 117.01(5) 2_655 .
S2 Re3 Re1 117.24(5) 2_655 .
S4 Re3 Re1 57.17(4) . .
C3 Re3 Re2 134.29(19) . 2_655
S3 Re3 Re2 57.29(4) . 2_655
S1 Re3 Re2 57.03(4) 2_655 2_655
S2 Re3 Re2 116.99(4) 2_655 2_655
S4 Re3 Re2 117.14(5) . 2_655
Re1 Re3 Re2 60.029(18) . 2_655
C3 Re3 Re2 135.61(19) . .
S3 Re3 Re2 117.53(5) . .
S1 Re3 Re2 117.03(4) 2_655 .
S2 Re3 Re2 57.16(5) 2_655 .
S4 Re3 Re2 56.89(4) . .
Re1 Re3 Re2 60.130(17) . .
Re2 Re3 Re2 90.09(2) 2_655 .
C3 Re3 Re1 135.89(18) . 2_655
S3 Re3 Re1 117.29(4) . 2_655
S1 Re3 Re1 57.21(4) 2_655 2_655
S2 Re3 Re1 56.99(4) 2_655 2_655
S4 Re3 Re1 116.71(4) . 2_655
Re1 Re3 Re1 89.95(2) . 2_655
Re2 Re3 Re1 60.035(16) 2_655 2_655
Re2 Re3 Re1 59.861(15) . 2_655
C3 Re3 Re3 179.01(19) . 2_655
S3 Re3 Re3 86.85(4) . 2_655
S1 Re3 Re3 86.38(4) 2_655 2_655
S2 Re3 Re3 86.39(4) 2_655 2_655
S4 Re3 Re3 86.33(4) . 2_655
Re1 Re3 Re3 45.091(16) . 2_655
Re2 Re3 Re3 45.078(14) 2_655 2_655
Re2 Re3 Re3 45.015(14) . 2_655
Re1 Re3 Re3 44.864(13) 2_655 2_655
Re2 S1 Re3 65.89(5) . 2_655
Re2 S1 Re1 65.87(5) . .
Re3 S1 Re1 65.85(5) 2_655 .
Re1 S2 Re3 65.94(5) . 2_655
Re1 S2 Re2 65.71(5) . 2_655
Re3 S2 Re2 65.82(5) 2_655 2_655
Re3 S3 Re2 65.78(4) . 2_655
Re3 S3 Re1 65.55(5) . .
Re2 S3 Re1 65.53(4) 2_655 .
Re2 S4 Re1 65.95(4) . .
Re2 S4 Re3 65.88(4) . .
Re1 S4 Re3 65.52(4) . .
N1 C1 Re1 178.6(7) . .
N2 C2 Re2 178.2(6) . .
N3 C3 Re3 176.9(7) . .
C16 P1 C10 108.8(3) . .
C16 P1 C22 108.1(3) . .
C10 P1 C22 106.9(3) . .
C16 P1 C4 112.0(3) . .
C10 P1 C4 109.0(3) . .
C22 P1 C4 111.9(3) . .
C5 C4 C9 119.5(7) . .
C5 C4 P1 120.8(5) . .
C9 C4 P1 119.6(5) . .
C4 C5 C6 120.8(7) . .
C7 C6 C5 119.1(7) . .
C6 C7 C8 120.4(7) . .
C9 C8 C7 119.6(8) . .
C8 C9 C4 120.5(7) . .
C11 C10 C15 119.1(6) . .
C11 C10 P1 122.4(6) . .
C15 C10 P1 118.2(5) . .
C12 C11 C10 121.0(7) . .
C13 C12 C11 119.9(7) . .
C12 C13 C14 120.3(7) . .
C13 C14 C15 120.4(8) . .
C10 C15 C14 119.3(7) . .
C17 C16 C21 119.3(6) . .
C17 C16 P1 120.8(5) . .
C21 C16 P1 119.4(5) . .
C18 C17 C16 120.2(7) . .
C17 C18 C19 121.8(7) . .
C18 C19 C20 119.3(7) . .
C21 C20 C19 120.3(7) . .
C20 C21 C16 119.0(6) . .
C23 C22 C27 119.8(6) . .
C23 C22 P1 119.9(5) . .
C27 C22 P1 120.1(6) . .
C22 C23 C24 119.8(7) . .
C25 C24 C23 120.3(8) . .
C26 C25 C24 119.3(7) . .
C25 C26 C27 121.7(7) . .
C26 C27 C22 119.0(7) . .
C28 P2 C46 110.1(3) . .
C28 P2 C34 107.9(3) . .
C46 P2 C34 107.2(3) . .
C28 P2 C40 109.0(3) . .
C46 P2 C40 110.9(3) . .
C34 P2 C40 111.7(3) . .
C29 C28 C33 118.8(6) . .
C29 C28 P2 118.8(5) . .
C33 C28 P2 122.3(6) . .
C28 C29 C30 120.8(7) . .
C31 C30 C29 119.1(8) . .
C30 C31 C32 120.8(7) . .
C33 C32 C31 120.2(7) . .
C32 C33 C28 120.3(8) . .
C35 C34 C39 120.0(7) . .
C35 C34 P2 122.8(6) . .
C39 C34 P2 116.9(6) . .
C34 C35 C36 119.8(7) . .
C35 C36 C37 120.1(7) . .
C38 C37 C36 120.2(8) . .
C37 C38 C39 120.8(7) . .
C38 C39 C34 119.1(8) . .
C45 C40 C41 120.1(6) . .
C45 C40 P2 116.7(4) . .
C41 C40 P2 123.1(6) . .
C40 C41 C42 119.5(7) . .
C43 C42 C41 120.4(6) . .
C42 C43 C44 120.6(6) . .
C43 C44 C45 119.4(8) . .
C40 C45 C44 119.9(6) . .
C51 C46 C47 119.1(7) . .
C51 C46 P2 119.4(5) . .
C47 C46 P2 121.4(5) . .
C48 C47 C46 120.4(7) . .
C49 C48 C47 120.1(8) . .
C50 C49 C48 120.1(8) . .
C49 C50 C51 120.7(8) . .
C46 C51 C50 119.6(7) . .
N4 C52 C53 178.8(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.159(7) .
Re1 S2 2.3995(16) .
Re1 S4 2.4028(17) .
Re1 S1 2.4071(19) .
Re1 S3 2.410(2) .
Re1 Re3 2.6024(6) .
Re1 Re2 2.6070(6) 2_655
Re1 Re2 2.6124(5) .
Re1 Re3 2.6128(6) 2_655
Re1 Re1 3.6863(7) 2_655
Re2 C2 2.123(7) .
Re2 S4 2.3973(16) .
Re2 S1 2.3982(19) .
Re2 S2 2.406(2) 2_655
Re2 S3 2.4073(16) 2_655
Re2 Re1 2.6070(6) 2_655
Re2 Re3 2.6093(5) 2_655
Re2 Re3 2.6122(6) .
Re2 Re2 3.6951(7) 2_655
Re3 C3 2.161(6) .
Re3 S3 2.3976(19) .
Re3 S1 2.3997(18) 2_655
Re3 S2 2.4019(19) 2_655
Re3 S4 2.4064(19) .
Re3 Re2 2.6093(5) 2_655
Re3 Re1 2.6128(6) 2_655
Re3 Re3 3.6892(11) 2_655
S1 Re3 2.3997(18) 2_655
S2 Re3 2.4018(18) 2_655
S2 Re2 2.406(2) 2_655
S3 Re2 2.4072(16) 2_655
C1 N1 1.086(9) .
C2 N2 1.103(9) .
C3 N3 1.099(8) .
P1 C16 1.786(7) .
P1 C10 1.790(7) .
P1 C22 1.807(7) .
P1 C4 1.808(7) .
C4 C5 1.379(9) .
C4 C9 1.390(10) .
C5 C6 1.390(10) .
C6 C7 1.388(11) .
C7 C8 1.394(11) .
C8 C9 1.378(10) .
C10 C11 1.385(10) .
C10 C15 1.394(10) .
C11 C12 1.384(10) .
C12 C13 1.364(11) .
C13 C14 1.381(11) .
C14 C15 1.397(11) .
C16 C17 1.390(9) .
C16 C21 1.411(10) .
C17 C18 1.360(11) .
C18 C19 1.364(11) .
C19 C20 1.396(10) .
C20 C21 1.389(10) .
C22 C23 1.383(10) .
C22 C27 1.404(10) .
C23 C24 1.391(10) .
C24 C25 1.387(11) .
C25 C26 1.369(12) .
C26 C27 1.377(10) .
P2 C28 1.786(7) .
P2 C46 1.792(8) .
P2 C34 1.797(8) .
P2 C40 1.803(6) .
C28 C29 1.387(11) .
C28 C33 1.398(9) .
C29 C30 1.393(10) .
C30 C31 1.372(11) .
C31 C32 1.384(12) .
C32 C33 1.369(11) .
C34 C35 1.378(10) .
C34 C39 1.398(10) .
C35 C36 1.379(11) .
C36 C37 1.388(12) .
C37 C38 1.354(12) .
C38 C39 1.386(11) .
C40 C45 1.387(10) .
C40 C41 1.387(9) .
C41 C42 1.387(10) .
C42 C43 1.366(11) .
C43 C44 1.386(10) .
C44 C45 1.392(9) .
C46 C51 1.392(10) .
C46 C47 1.407(9) .
C47 C48 1.383(11) .
C48 C49 1.380(13) .
C49 C50 1.378(13) .
C50 C51 1.395(11) .
N4 C52 1.110(12) .
C52 C53 1.455(14) .
