#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114039.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_7114039
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                109.480(13)
_cell_angle_beta                 95.962(14)
_cell_angle_gamma                101.912(14)
_cell_formula_units_Z            1
_cell_length_a                   12.5444(15)
_cell_length_b                   13.0670(14)
_cell_length_c                   16.8159(19)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     2497.7(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      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0814
_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            24655
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    7.524
_exptl_absorpt_correction_T_max  0.5597
_exptl_absorpt_correction_T_min  0.0479
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT STOE-IPDS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.5370
_exptl_crystal_size_mid          0.4236
_exptl_crystal_size_min          0.0770
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00037(3)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0105P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                6222
_reflns_number_total             9056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205241e.txt
_cod_data_source_block           rt
_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        2497.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114039
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 0.38186(3) 0.06378(2) 0.013788(15) 0.02306(8) Uani 1 1 d .
Re2 Re 0.46354(3) -0.06597(2) 0.078475(15) 0.02320(8) Uani 1 1 d .
Re3 Re 0.58957(3) 0.12475(2) 0.087891(15) 0.02286(8) Uani 1 1 d .
S1 S 0.27546(16) -0.11701(14) 0.00385(10) 0.0300(4) Uani 1 1 d .
S2 S 0.34188(17) 0.00392(14) -0.14030(9) 0.0297(4) Uani 1 1 d .
S3 S 0.50809(18) 0.23455(14) 0.02196(10) 0.0319(4) Uani 1 1 d .
S4 S 0.43959(17) 0.11189(14) 0.16553(9) 0.0310(4) Uani 1 1 d .
C1 C 0.2459(7) 0.1429(5) 0.0278(4) 0.0339(19) Uani 1 1 d .
C2 C 0.4233(6) -0.1419(6) 0.1718(4) 0.0303(17) Uani 1 1 d .
C3 C 0.6926(7) 0.2728(6) 0.1906(4) 0.0351(19) Uani 1 1 d .
N1 N 0.1800(6) 0.1857(5) 0.0367(4) 0.0459(18) Uani 1 1 d .
N2 N 0.4090(7) -0.1763(6) 0.2208(4) 0.057(2) Uani 1 1 d .
N3 N 0.7433(6) 0.3471(6) 0.2439(4) 0.0479(19) Uani 1 1 d .
P1 P 0.00884(17) -0.27537(15) 0.20767(10) 0.0309(4) Uani 1 1 d .
C4 C -0.1400(6) -0.3191(6) 0.1815(4) 0.0320(17) Uani 1 1 d .
C5 C -0.2010(7) -0.2556(6) 0.1516(4) 0.0377(19) Uani 1 1 d .
H5 H -0.1647 -0.1872 0.1495 0.045 Uiso 1 1 calc R
C6 C -0.3148(7) -0.2952(7) 0.1255(5) 0.045(2) Uani 1 1 d .
H6 H -0.3554 -0.2544 0.1048 0.054 Uiso 1 1 calc R
C7 C -0.3678(8) -0.3969(8) 0.1306(4) 0.051(2) Uani 1 1 d .
H7 H -0.4444 -0.4240 0.1134 0.061 Uiso 1 1 calc R
C8 C -0.3086(7) -0.4567(7) 0.1606(5) 0.046(2) Uani 1 1 d .
H8 H -0.3454 -0.5247 0.1631 0.056 Uiso 1 1 calc R
C9 C -0.1951(7) -0.4191(6) 0.1874(4) 0.0355(18) Uani 1 1 d .
H9 H -0.1561 -0.4602 0.2091 0.043 Uiso 1 1 calc R
C10 C 0.0542(7) -0.2714(6) 0.3143(4) 0.0313(17) Uani 1 1 d .
C11 C -0.0170(7) -0.2644(6) 0.3724(4) 0.0402(19) Uani 1 1 d .
H11 H -0.0907 -0.2655 0.3569 0.048 Uiso 1 1 calc R
C12 C 0.0259(8) -0.2558(6) 0.4553(4) 0.044(2) Uani 1 1 d .
H12 H -0.0208 -0.2508 0.4951 0.053 Uiso 1 1 calc R
C13 C 0.1319(8) -0.2542(6) 0.4795(4) 0.043(2) Uani 1 1 d .
H13 H 0.1577 -0.2480 0.5352 0.052 Uiso 1 1 calc R
C14 C 0.2032(8) -0.2621(8) 0.4203(5) 0.056(3) Uani 1 1 d .
H14 H 0.2768 -0.2606 0.4363 0.067 Uiso 1 1 calc R
C15 C 0.1628(8) -0.2721(7) 0.3375(5) 0.052(2) Uani 1 1 d .
H15 H 0.2091 -0.2794 0.2973 0.063 Uiso 1 1 calc R
C16 C 0.0606(7) -0.1404(6) 0.2047(4) 0.0353(19) Uani 1 1 d .
C17 C 0.1379(8) -0.0566(7) 0.2729(5) 0.052(2) Uani 1 1 d .
H17 H 0.1564 -0.0686 0.3234 0.062 Uiso 1 1 calc R
C18 C 0.1862(9) 0.0422(7) 0.2659(5) 0.060(3) Uani 1 1 d .
H18 H 0.2381 0.0967 0.3118 0.071 Uiso 1 1 calc R
C19 C 0.1603(9) 0.0637(7) 0.1925(5) 0.056(3) Uani 1 1 d .
H19 H 0.1937 0.1321 0.1890 0.067 Uiso 1 1 calc R
C20 C 0.0836(8) -0.0182(7) 0.1237(5) 0.048(2) Uani 1 1 d .
H20 H 0.0647 -0.0047 0.0738 0.058 Uiso 1 1 calc R
C21 C 0.0365(7) -0.1175(6) 0.1295(4) 0.041(2) Uani 1 1 d .
H21 H -0.0133 -0.1725 0.0825 0.049 Uiso 1 1 calc R
C22 C 0.0711(7) -0.3709(6) 0.1358(4) 0.0333(18) Uani 1 1 d .
C23 C 0.1537(7) -0.3323(7) 0.0970(4) 0.043(2) Uani 1 1 d .
H23 H 0.1734 -0.2565 0.1047 0.051 Uiso 1 1 calc R
C24 C 0.2078(8) -0.4043(8) 0.0467(5) 0.054(3) Uani 1 1 d .
H24 H 0.2624 -0.3773 0.0199 0.064 Uiso 1 1 calc R
C25 C 0.1808(8) -0.5152(8) 0.0366(4) 0.050(3) Uani 1 1 d .
H25 H 0.2183 -0.5636 0.0041 0.060 Uiso 1 1 calc R
C26 C 0.0999(9) -0.5546(7) 0.0736(5) 0.059(3) Uani 1 1 d .
H26 H 0.0811 -0.6307 0.0650 0.071 Uiso 1 1 calc R
C27 C 0.0437(8) -0.4852(6) 0.1241(5) 0.050(2) Uani 1 1 d .
H27 H -0.0111 -0.5138 0.1499 0.060 Uiso 1 1 calc R
P2 P 0.39904(17) 0.30839(15) 0.55747(11) 0.0310(4) Uani 1 1 d .
C28 C 0.4789(7) 0.2418(6) 0.4831(4) 0.0337(18) Uani 1 1 d .
C29 C 0.5569(7) 0.3082(6) 0.4556(4) 0.041(2) Uani 1 1 d .
H29 H 0.5704 0.3860 0.4784 0.049 Uiso 1 1 calc R
C30 C 0.6137(8) 0.2583(8) 0.3946(5) 0.051(2) Uani 1 1 d .
H30 H 0.6656 0.3027 0.3760 0.061 Uiso 1 1 calc R
C31 C 0.5949(8) 0.1453(8) 0.3612(5) 0.053(3) Uani 1 1 d .
H31 H 0.6328 0.1123 0.3191 0.063 Uiso 1 1 calc R
C32 C 0.5203(9) 0.0796(8) 0.3892(5) 0.060(3) Uani 1 1 d .
H32 H 0.5100 0.0021 0.3672 0.072 Uiso 1 1 calc R
C33 C 0.4602(7) 0.1254(6) 0.4490(5) 0.048(2) Uani 1 1 d .
H33 H 0.4081 0.0797 0.4664 0.057 Uiso 1 1 calc R
C34 C 0.3088(7) 0.1997(6) 0.5821(4) 0.0373(19) Uani 1 1 d .
C35 C 0.3315(8) 0.1788(6) 0.6561(4) 0.049(2) Uani 1 1 d .
H35 H 0.3929 0.2241 0.6982 0.059 Uiso 1 1 calc R
C36 C 0.2613(10) 0.0889(8) 0.6673(6) 0.062(3) Uani 1 1 d .
H36 H 0.2750 0.0749 0.7175 0.075 Uiso 1 1 calc R
C37 C 0.1722(9) 0.0214(7) 0.6042(6) 0.060(3) Uani 1 1 d .
H37 H 0.1262 -0.0388 0.6119 0.072 Uiso 1 1 calc R
C38 C 0.1497(8) 0.0415(7) 0.5294(6) 0.058(3) Uani 1 1 d .
H38 H 0.0894 -0.0053 0.4868 0.070 Uiso 1 1 calc R
C39 C 0.2167(7) 0.1309(6) 0.5183(4) 0.045(2) Uani 1 1 d .
H39 H 0.2011 0.1457 0.4685 0.054 Uiso 1 1 calc R
C40 C 0.4926(6) 0.4081(6) 0.6517(4) 0.0325(17) Uani 1 1 d .
C41 C 0.4846(7) 0.5186(5) 0.6882(4) 0.0387(19) Uani 1 1 d .
H41 H 0.4315 0.5440 0.6627 0.046 Uiso 1 1 calc R
C42 C 0.5574(8) 0.5895(6) 0.7634(5) 0.053(3) Uani 1 1 d .
H42 H 0.5546 0.6640 0.7868 0.064 Uiso 1 1 calc R
C43 C 0.6328(8) 0.5534(7) 0.8038(5) 0.051(2) Uani 1 1 d .
H43 H 0.6789 0.6020 0.8553 0.062 Uiso 1 1 calc R
C44 C 0.6406(8) 0.4445(7) 0.7682(5) 0.054(3) Uani 1 1 d .
H44 H 0.6934 0.4201 0.7950 0.065 Uiso 1 1 calc R
C45 C 0.5711(7) 0.3722(6) 0.6936(4) 0.042(2) Uani 1 1 d .
H45 H 0.5761 0.2984 0.6706 0.050 Uiso 1 1 calc R
C46 C 0.3137(6) 0.3723(6) 0.5086(4) 0.0356(18) Uani 1 1 d .
C47 C 0.3073(7) 0.3633(7) 0.4238(5) 0.047(2) Uani 1 1 d .
H47 H 0.3531 0.3265 0.3912 0.056 Uiso 1 1 calc R
C48 C 0.2346(9) 0.4075(8) 0.3866(6) 0.066(3) Uani 1 1 d .
H48 H 0.2307 0.3988 0.3291 0.079 Uiso 1 1 calc R
C49 C 0.1695(9) 0.4628(8) 0.4327(8) 0.075(3) Uani 1 1 d .
H49 H 0.1219 0.4936 0.4072 0.090 Uiso 1 1 calc R
C50 C 0.1721(9) 0.4750(8) 0.5193(7) 0.062(3) Uani 1 1 d .
H50 H 0.1264 0.5128 0.5512 0.074 Uiso 1 1 calc R
C51 C 0.2444(7) 0.4294(7) 0.5556(5) 0.044(2) Uani 1 1 d .
H51 H 0.2471 0.4368 0.6128 0.053 Uiso 1 1 calc R
N4 N 0.9643(12) 0.1923(12) 0.3294(7) 0.143(6) Uani 1 1 d .
C52 C 0.9591(10) 0.1965(11) 0.2649(7) 0.089(4) Uani 1 1 d .
C53 C 0.9542(11) 0.2092(13) 0.1803(7) 0.108(5) Uani 1 1 d .
H53A H 0.9896 0.2853 0.1883 0.161 Uiso 1 1 calc R
H53B H 0.8782 0.1908 0.1528 0.161 Uiso 1 1 calc R
H53C H 0.9917 0.1595 0.1450 0.161 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 95.60(19) . .
C1 Re1 S4 94.56(17) . .
S1 Re1 S4 89.40(6) . .
C1 Re1 S2 92.45(17) . .
S1 Re1 S2 89.63(6) . .
S4 Re1 S2 172.99(6) . .
C1 Re1 S3 91.64(19) . .
S1 Re1 S3 172.75(6) . .
S4 Re1 S3 89.97(7) . .
S2 Re1 S3 90.12(6) . .
C1 Re1 Re3 134.32(17) . .
S1 Re1 Re3 116.91(5) . .
S4 Re1 Re3 57.29(5) . .
S2 Re1 Re3 117.31(5) . .
S3 Re1 Re3 57.07(5) . .
C1 Re1 Re2 132.82(19) . 2_655
S1 Re1 Re2 116.99(4) . 2_655
S4 Re1 Re2 117.41(5) . 2_655
S2 Re1 Re2 57.18(5) . 2_655
S3 Re1 Re2 57.22(4) . 2_655
Re3 Re1 Re2 60.178(14) . 2_655
C1 Re1 Re3 135.61(17) . 2_655
S1 Re1 Re3 57.07(4) . 2_655
S4 Re1 Re3 116.93(5) . 2_655
S2 Re1 Re3 57.07(4) . 2_655
S3 Re1 Re3 117.12(4) . 2_655
Re3 Re1 Re3 89.99(2) . 2_655
Re2 Re1 Re3 59.957(16) 2_655 2_655
C1 Re1 Re2 137.03(19) . .
S1 Re1 Re2 57.00(5) . .
S4 Re1 Re2 56.88(4) . .
S2 Re1 Re2 117.11(4) . .
S3 Re1 Re2 116.99(5) . .
Re3 Re1 Re2 59.952(16) . .
Re2 Re1 Re2 90.149(16) 2_655 .
Re3 Re1 Re2 60.075(14) 2_655 .
C1 Re1 Re1 177.85(19) . 2_655
S1 Re1 Re1 86.28(5) . 2_655
S4 Re1 Re1 86.48(5) . 2_655
S2 Re1 Re1 86.53(5) . 2_655
S3 Re1 Re1 86.47(5) . 2_655
Re3 Re1 Re1 45.038(12) . 2_655
Re2 Re1 Re1 45.121(11) 2_655 2_655
Re3 Re1 Re1 44.953(16) 2_655 2_655
Re2 Re1 Re1 45.028(12) . 2_655
C2 Re2 S4 93.12(17) . .
C2 Re2 S1 94.6(2) . .
S4 Re2 S1 89.70(7) . .
C2 Re2 S2 92.7(2) . 2_655
S4 Re2 S2 89.88(7) . 2_655
S1 Re2 S2 172.72(6) . 2_655
C2 Re2 S3 93.89(17) . 2_655
S4 Re2 S3 172.99(6) . 2_655
S1 Re2 S3 89.40(6) . 2_655
S2 Re2 S3 90.13(7) 2_655 2_655
C2 Re2 Re3 134.21(17) . .
S4 Re2 Re3 57.36(5) . .
S1 Re2 Re3 116.96(5) . .
S2 Re2 Re3 57.10(5) 2_655 .
S3 Re2 Re3 117.18(5) 2_655 .
C2 Re2 Re1 134.57(18) . 2_655
S4 Re2 Re1 117.34(5) . 2_655
S1 Re2 Re1 116.85(4) . 2_655
S2 Re2 Re1 57.20(4) 2_655 2_655
S3 Re2 Re1 57.20(5) 2_655 2_655
Re3 Re2 Re1 60.030(16) . 2_655
C2 Re2 Re1 135.57(18) . .
S4 Re2 Re1 57.22(4) . .
S1 Re2 Re1 57.13(5) . .
S2 Re2 Re1 116.94(5) 2_655 .
S3 Re2 Re1 116.80(5) 2_655 .
Re3 Re2 Re1 59.878(15) . .
Re1 Re2 Re1 89.851(16) 2_655 .
C2 Re2 Re3 135.95(17) . 2_655
S4 Re2 Re3 117.08(5) . 2_655
S1 Re2 Re3 57.04(4) . 2_655
S2 Re2 Re3 117.00(4) 2_655 2_655
S3 Re2 Re3 56.94(5) 2_655 2_655
Re3 Re2 Re3 89.84(2) . 2_655
Re1 Re2 Re3 59.846(16) 2_655 2_655
Re1 Re2 Re3 59.891(14) . 2_655
C2 Re2 Re2 179.08(19) . 2_655
S4 Re2 Re2 86.65(5) . 2_655
S1 Re2 Re2 86.28(5) . 2_655
S2 Re2 Re2 86.44(5) 2_655 2_655
S3 Re2 Re2 86.36(5) 2_655 2_655
Re3 Re2 Re2 44.995(13) . 2_655
Re1 Re2 Re2 44.971(12) 2_655 2_655
Re1 Re2 Re2 44.880(11) . 2_655
Re3 Re2 Re2 44.847(13) 2_655 2_655
C3 Re3 S3 92.35(19) . .
C3 Re3 S1 94.0(2) . 2_655
S3 Re3 S1 89.56(7) . 2_655
C3 Re3 S2 94.28(19) . 2_655
S3 Re3 S2 173.36(6) . 2_655
S1 Re3 S2 89.81(6) 2_655 2_655
C3 Re3 S4 93.2(2) . .
S3 Re3 S4 90.09(7) . .
S1 Re3 S4 172.79(6) 2_655 .
S2 Re3 S4 89.71(6) 2_655 .
C3 Re3 Re1 134.00(19) . .
S3 Re3 Re1 57.33(5) . .
S1 Re3 Re1 116.95(5) 2_655 .
S2 Re3 Re1 117.38(5) 2_655 .
S4 Re3 Re1 57.21(5) . .
C3 Re3 Re2 135.25(19) . .
S3 Re3 Re2 117.47(5) . .
S1 Re3 Re2 117.15(5) 2_655 .
S2 Re3 Re2 57.25(5) 2_655 .
S4 Re3 Re2 56.94(4) . .
Re1 Re3 Re2 60.169(16) . .
C3 Re3 Re1 135.99(19) . 2_655
S3 Re3 Re1 117.22(4) . 2_655
S1 Re3 Re1 57.17(4) 2_655 2_655
S2 Re3 Re1 57.24(4) 2_655 2_655
S4 Re3 Re1 116.91(5) . 2_655
Re1 Re3 Re1 90.01(2) . 2_655
Re2 Re3 Re1 60.013(14) . 2_655
C3 Re3 Re2 134.58(19) . 2_655
S3 Re3 Re2 57.22(4) . 2_655
S1 Re3 Re2 57.02(5) 2_655 2_655
S2 Re3 Re2 117.24(4) 2_655 2_655
S4 Re3 Re2 117.14(5) . 2_655
Re1 Re3 Re2 59.976(17) . 2_655
Re2 Re3 Re2 90.16(2) . 2_655
Re1 Re3 Re2 60.034(15) 2_655 2_655
C3 Re3 Re3 178.97(19) . 2_655
S3 Re3 Re3 86.69(5) . 2_655
S1 Re3 Re3 86.37(4) 2_655 2_655
S2 Re3 Re3 86.68(4) 2_655 2_655
S4 Re3 Re3 86.42(4) . 2_655
Re1 Re3 Re3 45.047(15) . 2_655
Re2 Re3 Re3 45.153(13) . 2_655
Re1 Re3 Re3 44.962(13) 2_655 2_655
Re2 Re3 Re3 45.004(13) 2_655 2_655
Re2 S1 Re3 65.94(5) . 2_655
Re2 S1 Re1 65.87(5) . .
Re3 S1 Re1 65.75(5) 2_655 .
Re3 S2 Re2 65.65(5) 2_655 2_655
Re3 S2 Re1 65.69(5) 2_655 .
Re2 S2 Re1 65.62(5) 2_655 .
Re3 S3 Re1 65.59(5) . .
Re3 S3 Re2 65.84(5) . 2_655
Re1 S3 Re2 65.58(5) . 2_655
Re2 S4 Re1 65.89(4) . .
Re2 S4 Re3 65.70(4) . .
Re1 S4 Re3 65.50(4) . .
N1 C1 Re1 177.7(7) . .
N2 C2 Re2 176.0(7) . .
N3 C3 Re3 178.3(7) . .
C16 P1 C22 107.9(4) . .
C16 P1 C4 111.6(4) . .
C22 P1 C4 112.1(3) . .
C16 P1 C10 108.6(3) . .
C22 P1 C10 107.2(3) . .
C4 P1 C10 109.3(3) . .
C9 C4 C5 119.7(8) . .
C9 C4 P1 119.4(6) . .
C5 C4 P1 120.8(6) . .
C6 C5 C4 119.9(8) . .
C5 C6 C7 119.2(8) . .
C8 C7 C6 120.4(9) . .
C7 C8 C9 121.6(9) . .
C8 C9 C4 119.1(8) . .
C15 C10 C11 120.7(7) . .
C15 C10 P1 118.4(5) . .
C11 C10 P1 120.9(6) . .
C10 C11 C12 117.6(8) . .
C13 C12 C11 122.6(7) . .
C12 C13 C14 119.5(7) . .
C15 C14 C13 119.2(9) . .
C10 C15 C14 120.4(8) . .
C17 C16 C21 117.1(7) . .
C17 C16 P1 121.1(6) . .
C21 C16 P1 121.3(5) . .
C18 C17 C16 120.5(8) . .
C17 C18 C19 121.6(9) . .
C18 C19 C20 119.1(8) . .
C21 C20 C19 119.7(8) . .
C20 C21 C16 122.0(7) . .
C23 C22 C27 118.5(7) . .
C23 C22 P1 120.8(6) . .
C27 C22 P1 120.4(6) . .
C22 C23 C24 121.1(8) . .
C25 C24 C23 119.7(8) . .
C26 C25 C24 120.0(7) . .
C25 C26 C27 122.0(9) . .
C26 C27 C22 118.8(8) . .
C46 P2 C40 112.0(3) . .
C46 P2 C28 109.8(3) . .
C40 P2 C28 108.3(3) . .
C46 P2 C34 107.8(4) . .
C40 P2 C34 111.1(3) . .
C28 P2 C34 107.6(3) . .
C29 C28 C33 119.5(6) . .
C29 C28 P2 118.8(5) . .
C33 C28 P2 121.6(6) . .
C30 C29 C28 119.7(7) . .
C31 C30 C29 120.6(9) . .
C30 C31 C32 120.1(7) . .
C31 C32 C33 121.4(8) . .
C32 C33 C28 118.6(8) . .
C35 C34 C39 120.4(8) . .
C35 C34 P2 123.0(7) . .
C39 C34 P2 116.4(6) . .
C34 C35 C36 119.2(9) . .
C37 C36 C35 120.0(8) . .
C36 C37 C38 120.9(8) . .
C39 C38 C37 119.7(9) . .
C38 C39 C34 119.7(8) . .
C41 C40 C45 118.9(6) . .
C41 C40 P2 122.1(6) . .
C45 C40 P2 118.8(5) . .
C42 C41 C40 118.6(8) . .
C43 C42 C41 121.9(7) . .
C42 C43 C44 119.7(7) . .
C45 C44 C43 120.3(8) . .
C44 C45 C40 120.6(7) . .
C47 C46 C51 117.4(8) . .
C47 C46 P2 123.2(6) . .
C51 C46 P2 119.3(6) . .
C48 C47 C46 121.5(8) . .
C49 C48 C47 120.4(9) . .
C48 C49 C50 120.9(10) . .
C51 C50 C49 118.2(8) . .
C50 C51 C46 121.6(8) . .
N4 C52 C53 176.7(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.164(9) .
Re1 S1 2.4040(19) .
Re1 S4 2.4060(17) .
Re1 S2 2.4070(16) .
Re1 S3 2.408(2) .
Re1 Re3 2.6045(6) .
Re1 Re2 2.6079(5) 2_655
Re1 Re3 2.6083(5) 2_655
Re1 Re2 2.6121(5) .
Re1 Re1 3.6863(7) 2_655
Re2 C2 2.167(8) .
Re2 S4 2.3968(16) .
Re2 S1 2.401(2) .
Re2 S2 2.406(2) 2_655
Re2 S3 2.4081(15) 2_655
Re2 Re3 2.6064(6) .
Re2 Re1 2.6079(5) 2_655
Re2 Re3 2.6132(5) 2_655
Re2 Re2 3.6959(7) 2_655
Re3 C3 2.161(8) .
Re3 S3 2.4006(19) .
Re3 S1 2.4013(18) 2_655
Re3 S2 2.4022(18) 2_655
Re3 S4 2.4081(19) .
Re3 Re1 2.6083(5) 2_655
Re3 Re2 2.6132(5) 2_655
Re3 Re3 3.6857(10) 2_655
S1 Re3 2.4013(18) 2_655
S2 Re3 2.4022(18) 2_655
S2 Re2 2.406(2) 2_655
S3 Re2 2.4081(15) 2_655
C1 N1 1.086(9) .
C2 N2 1.077(9) .
C3 N3 1.094(9) .
P1 C16 1.769(8) .
P1 C22 1.795(6) .
P1 C4 1.797(8) .
P1 C10 1.805(7) .
C4 C9 1.386(10) .
C4 C5 1.409(10) .
C5 C6 1.383(11) .
C6 C7 1.392(12) .
C7 C8 1.357(11) .
C8 C9 1.378(11) .
C10 C15 1.381(11) .
C10 C11 1.384(10) .
C11 C12 1.400(10) .
C12 C13 1.344(11) .
C13 C14 1.398(11) .
C14 C15 1.383(11) .
C16 C17 1.395(11) .
C16 C21 1.411(10) .
C17 C18 1.357(12) .
C18 C19 1.376(12) .
C19 C20 1.388(12) .
C20 C21 1.350(11) .
C22 C23 1.378(11) .
C22 C27 1.402(11) .
C23 C24 1.384(9) .
C24 C25 1.366(13) .
C25 C26 1.346(13) .
C26 C27 1.383(11) .
P2 C46 1.779(8) .
P2 C40 1.787(7) .
P2 C28 1.794(7) .
P2 C34 1.815(8) .
C28 C29 1.391(11) .
C28 C33 1.393(10) .
C29 C30 1.372(10) .
C30 C31 1.352(12) .
C31 C32 1.366(13) .
C32 C33 1.371(11) .
C34 C35 1.375(10) .
C34 C39 1.402(11) .
C35 C36 1.395(12) .
C36 C37 1.369(14) .
C37 C38 1.381(13) .
C38 C39 1.370(12) .
C40 C41 1.397(9) .
C40 C45 1.399(10) .
C41 C42 1.385(11) .
C42 C43 1.358(12) .
C43 C44 1.376(11) .
C44 C45 1.367(10) .
C46 C47 1.382(11) .
C46 C51 1.399(10) .
C47 C48 1.378(12) .
C48 C49 1.339(13) .
C49 C50 1.407(14) .
C50 C51 1.378(12) .
N4 C52 1.099(14) .
C52 C53 1.484(16) .
