#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114044.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_7114044
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 Se8'
_chemical_formula_weight         3344.59
_chemical_name_common            '(PPh4)4 Re6Se8(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                110.045(15)
_cell_angle_beta                 95.871(16)
_cell_angle_gamma                101.625(15)
_cell_formula_units_Z            1
_cell_length_a                   12.3276(15)
_cell_length_b                   13.0743(17)
_cell_length_c                   16.880(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     2459.6(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      90(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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            24295
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    10.430
_exptl_absorpt_correction_T_max  0.2148
_exptl_absorpt_correction_T_min  0.0188
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.5968
_exptl_crystal_size_mid          0.3466
_exptl_crystal_size_min          0.1732
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00097(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   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0241
_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)+(0.0240P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                6591
_reflns_number_total             8931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205241e.txt
_cod_data_source_block           sb8p3
_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_sg_symbol_H-M      P-1
_cod_database_code               7114044
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 0.122148(19) 0.935929(16) 0.483037(14) 0.00840(6) Uani 1 1 d .
Re2 Re 0.034586(19) 1.069167(16) 0.422489(14) 0.00844(6) Uani 1 1 d .
Re3 Re -0.092234(19) 0.874282(16) 0.410056(14) 0.00841(6) Uani 1 1 d .
Se1 Se 0.23846(5) 1.12508(4) 0.49606(4) 0.01077(12) Uani 1 1 d .
Se2 Se 0.06248(5) 0.88689(4) 0.32446(4) 0.01011(12) Uani 1 1 d .
Se3 Se -0.00585(5) 0.75251(4) 0.47148(4) 0.01048(12) Uani 1 1 d .
Se4 Se 0.17338(5) 0.99388(4) 0.64318(4) 0.01012(12) Uani 1 1 d .
C1 C 0.2578(5) 0.8575(4) 0.4656(4) 0.0106(12) Uani 1 1 d .
C2 C 0.0690(5) 1.1426(4) 0.3306(4) 0.0140(12) Uani 1 1 d .
C3 C -0.1943(5) 0.7298(5) 0.3085(4) 0.0127(12) Uani 1 1 d .
N1 N 0.3276(4) 0.8127(4) 0.4558(3) 0.0170(11) Uani 1 1 d .
N2 N 0.0865(5) 1.1799(4) 0.2792(3) 0.0184(12) Uani 1 1 d .
N3 N -0.2477(5) 0.6506(4) 0.2515(3) 0.0174(11) Uani 1 1 d .
P1 P -0.10134(13) 0.30834(11) 0.05551(10) 0.0113(3) Uani 1 1 d .
C4 C -0.0195(5) 0.2420(4) -0.0192(4) 0.0132(12) Uani 1 1 d .
C5 C 0.0603(5) 0.3081(5) -0.0460(4) 0.0156(13) Uani 1 1 d .
H5 H 0.0727 0.3859 -0.0236 0.019 Uiso 1 1 calc R
C6 C 0.1209(5) 0.2586(5) -0.1056(4) 0.0161(13) Uani 1 1 d .
H6 H 0.1735 0.3030 -0.1238 0.019 Uiso 1 1 calc R
C7 C 0.1036(5) 0.1419(5) -0.1386(4) 0.0190(14) Uani 1 1 d .
H7 H 0.1434 0.1084 -0.1798 0.023 Uiso 1 1 calc R
C8 C 0.0271(6) 0.0761(5) -0.1101(4) 0.0199(14) Uani 1 1 d .
H8 H 0.0175 -0.0015 -0.1307 0.024 Uiso 1 1 calc R
C9 C -0.0350(5) 0.1252(5) -0.0511(4) 0.0163(13) Uani 1 1 d .
H9 H -0.0872 0.0806 -0.0327 0.020 Uiso 1 1 calc R
C10 C -0.0069(5) 0.4075(4) 0.1506(4) 0.0150(13) Uani 1 1 d .
C11 C 0.0714(5) 0.3684(5) 0.1908(4) 0.0165(13) Uani 1 1 d .
H11 H 0.0744 0.2937 0.1667 0.020 Uiso 1 1 calc R
C12 C 0.1447(6) 0.4401(5) 0.2664(4) 0.0202(14) Uani 1 1 d .
H12 H 0.1958 0.4130 0.2931 0.024 Uiso 1 1 calc R
C13 C 0.1421(5) 0.5524(5) 0.3023(4) 0.0144(12) Uani 1 1 d .
H13 H 0.1926 0.6012 0.3520 0.017 Uiso 1 1 calc R
C14 C 0.0629(5) 0.5908(5) 0.2630(4) 0.0159(12) Uiso 1 1 d .
H14 H 0.0597 0.6653 0.2876 0.019 Uiso 1 1 calc R
C15 C -0.0109(5) 0.5201(4) 0.1879(4) 0.0142(12) Uani 1 1 d .
H15 H -0.0630 0.5472 0.1623 0.017 Uiso 1 1 calc R
C16 C -0.1896(5) 0.3748(4) 0.0084(4) 0.0132(12) Uani 1 1 d .
C17 C -0.1922(5) 0.3637(5) -0.0774(4) 0.0154(12) Uiso 1 1 d .
H17 H -0.1453 0.3258 -0.1093 0.019 Uiso 1 1 calc R
C18 C -0.2660(5) 0.4103(5) -0.1149(4) 0.0205(14) Uani 1 1 d .
H18 H -0.2695 0.4029 -0.1720 0.025 Uiso 1 1 calc R
C19 C -0.3332(6) 0.4673(5) -0.0657(5) 0.0245(15) Uani 1 1 d .
H19 H -0.3826 0.4981 -0.0902 0.029 Uiso 1 1 calc R
C20 C -0.3287(5) 0.4798(5) 0.0187(4) 0.0197(14) Uani 1 1 d .
H20 H -0.3742 0.5193 0.0510 0.024 Uiso 1 1 calc R
C21 C -0.2568(5) 0.4337(5) 0.0555(4) 0.0186(13) Uani 1 1 d .
H21 H -0.2538 0.4425 0.1129 0.022 Uiso 1 1 calc R
C22 C -0.1950(5) 0.2008(4) 0.0774(4) 0.0128(12) Uani 1 1 d .
C23 C -0.1744(5) 0.1814(5) 0.1529(4) 0.0145(12) Uani 1 1 d .
H23 H -0.1145 0.2288 0.1966 0.017 Uiso 1 1 calc R
C24 C -0.2435(6) 0.0918(5) 0.1621(4) 0.0209(14) Uani 1 1 d .
H24 H -0.2301 0.0785 0.2125 0.025 Uiso 1 1 calc R
C25 C -0.3326(6) 0.0209(5) 0.0978(4) 0.0197(14) Uani 1 1 d .
H25 H -0.3789 -0.0393 0.1054 0.024 Uiso 1 1 calc R
C26 C -0.3540(5) 0.0385(5) 0.0217(4) 0.0198(13) Uani 1 1 d .
H26 H -0.4139 -0.0096 -0.0217 0.024 Uiso 1 1 calc R
C27 C -0.2842(5) 0.1292(5) 0.0117(4) 0.0133(12) Uani 1 1 d .
H27 H -0.2971 0.1421 -0.0389 0.016 Uiso 1 1 calc R
P2 P 0.49360(13) 1.27567(11) 0.29160(10) 0.0106(3) Uani 1 1 d .
C28 C 0.6444(5) 1.3214(4) 0.3172(4) 0.0134(12) Uani 1 1 d .
C29 C 0.7104(5) 1.2609(4) 0.3465(4) 0.0132(12) Uani 1 1 d .
H29 H 0.6760 1.1928 0.3499 0.016 Uiso 1 1 calc R
C30 C 0.8263(5) 1.3019(5) 0.3701(4) 0.0163(12) Uiso 1 1 d .
H30 H 0.8694 1.2613 0.3892 0.020 Uiso 1 1 calc R
C31 C 0.8781(5) 1.4036(5) 0.3655(4) 0.0180(13) Uani 1 1 d .
H31 H 0.9556 1.4324 0.3833 0.022 Uiso 1 1 calc R
C32 C 0.8138(5) 1.4630(4) 0.3341(4) 0.0154(13) Uani 1 1 d .
H32 H 0.8490 1.5300 0.3294 0.019 Uiso 1 1 calc R
C33 C 0.6990(5) 1.4226(4) 0.3102(4) 0.0127(11) Uiso 1 1 d .
H33 H 0.6568 1.4624 0.2891 0.015 Uiso 1 1 calc R
C34 C 0.4290(5) 1.3712(4) 0.3644(4) 0.0110(11) Uiso 1 1 d .
C35 C 0.3425(5) 1.3284(5) 0.3989(4) 0.0135(12) Uani 1 1 d .
H35 H 0.3225 1.2517 0.3882 0.016 Uiso 1 1 calc R
C36 C 0.2838(6) 1.4003(5) 0.4504(4) 0.0209(14) Uani 1 1 d .
H36 H 0.2254 1.3719 0.4738 0.025 Uiso 1 1 calc R
C37 C 0.3159(5) 1.5149(5) 0.4652(4) 0.0162(12) Uiso 1 1 d .
H37 H 0.2782 1.5635 0.4987 0.019 Uiso 1 1 calc R
C38 C 0.4022(5) 1.5565(5) 0.4309(4) 0.0194(14) Uani 1 1 d .
H38 H 0.4224 1.6332 0.4415 0.023 Uiso 1 1 calc R
C39 C 0.4600(5) 1.4864(5) 0.3805(4) 0.0136(12) Uani 1 1 d .
H39 H 0.5187 1.5156 0.3577 0.016 Uiso 1 1 calc R
C40 C 0.4474(5) 1.2710(4) 0.1861(4) 0.0126(12) Uani 1 1 d .
C41 C 0.3344(5) 1.2685(5) 0.1615(4) 0.0178(13) Uani 1 1 d .
H41 H 0.2860 1.2730 0.2007 0.021 Uiso 1 1 calc R
C42 C 0.2952(5) 1.2594(5) 0.0797(4) 0.0154(13) Uani 1 1 d .
H42 H 0.2199 1.2563 0.0633 0.018 Uiso 1 1 calc R
C43 C 0.3681(5) 1.2547(5) 0.0208(4) 0.0185(14) Uani 1 1 d .
H43 H 0.3416 1.2499 -0.0343 0.022 Uiso 1 1 calc R
C44 C 0.4803(5) 1.2572(4) 0.0449(4) 0.0126(12) Uani 1 1 d .
H44 H 0.5292 1.2544 0.0061 0.015 Uiso 1 1 calc R
C45 C 0.5188(5) 1.2639(4) 0.1271(4) 0.0120(12) Uani 1 1 d .
H45 H 0.5932 1.2637 0.1428 0.014 Uiso 1 1 calc R
C46 C 0.4429(5) 1.1385(4) 0.2942(4) 0.0119(12) Uani 1 1 d .
C47 C 0.3641(5) 1.0560(5) 0.2265(4) 0.0176(13) Uani 1 1 d .
H47 H 0.3435 1.0691 0.1770 0.021 Uiso 1 1 calc R
C48 C 0.3161(5) 0.9548(5) 0.2320(4) 0.0175(13) Uani 1 1 d .
H48 H 0.2622 0.9003 0.1867 0.021 Uiso 1 1 calc R
C49 C 0.3482(5) 0.9338(5) 0.3051(4) 0.0188(13) Uiso 1 1 d .
H49 H 0.3166 0.8649 0.3084 0.023 Uiso 1 1 calc R
C50 C 0.4270(5) 1.0155(5) 0.3729(4) 0.0173(13) Uani 1 1 d .
H50 H 0.4486 1.0010 0.4216 0.021 Uiso 1 1 calc R
C51 C 0.4740(5) 1.1184(5) 0.3690(4) 0.0144(12) Uani 1 1 d .
H51 H 0.5256 1.1738 0.4153 0.017 Uiso 1 1 calc R
C53 C 0.4628(5) 1.2114(5) 0.7723(5) 0.0239(15) Uani 1 1 d .
C52 C 0.4649(7) 1.2321(7) 0.6925(5) 0.0387(19) Uani 1 1 d .
H52A H 0.4166 1.1687 0.6458 0.058 Uiso 1 1 calc R
H52B H 0.5406 1.2431 0.6817 0.058 Uiso 1 1 calc R
H52C H 0.4391 1.2982 0.6977 0.058 Uiso 1 1 calc R
N4 N 0.4606(6) 1.1948(5) 0.8342(4) 0.0382(16) 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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 Se4 90.60(15) . .
C1 Re1 Se2 93.13(15) . .
Se4 Re1 Se2 176.164(18) . .
C1 Re1 Se1 94.37(15) . .
Se4 Re1 Se1 89.27(3) . .
Se2 Re1 Se1 89.55(3) . .
C1 Re1 Se3 89.62(15) . .
Se4 Re1 Se3 90.66(3) . .
Se2 Re1 Se3 90.26(3) . .
Se1 Re1 Se3 176.01(2) . .
C1 Re1 Re2 132.55(14) . 2_576
Se4 Re1 Re2 58.90(2) . 2_576
Se2 Re1 Re2 118.69(2) . 2_576
Se1 Re1 Re2 118.23(2) . 2_576
Se3 Re1 Re2 58.54(2) . 2_576
C1 Re1 Re3 133.95(16) . .
Se4 Re1 Re3 119.11(2) . .
Se2 Re1 Re3 58.49(2) . .
Se1 Re1 Re3 118.39(2) . .
Se3 Re1 Re3 58.34(2) . .
Re2 Re1 Re3 60.224(14) 2_576 .
C1 Re1 Re3 135.96(16) . 2_576
Se4 Re1 Re3 58.418(18) . 2_576
Se2 Re1 Re3 117.961(19) . 2_576
Se1 Re1 Re3 58.324(19) . 2_576
Se3 Re1 Re3 118.44(2) . 2_576
Re2 Re1 Re3 59.918(16) 2_576 2_576
Re3 Re1 Re3 89.99(2) . 2_576
C1 Re1 Re2 137.45(14) . .
Se4 Re1 Re2 118.39(2) . .
Se2 Re1 Re2 57.988(18) . .
Se1 Re1 Re2 58.543(18) . .
Se3 Re1 Re2 118.18(2) . .
Re2 Re1 Re2 89.984(14) 2_576 .
Re3 Re1 Re2 59.856(14) . .
Re3 Re1 Re2 59.978(14) 2_576 .
C1 Re1 Re1 177.50(14) . 2_576
Se4 Re1 Re1 88.43(2) . 2_576
Se2 Re1 Re1 87.88(2) . 2_576
Se1 Re1 Re1 87.930(19) . 2_576
Se3 Re1 Re1 88.084(19) . 2_576
Re2 Re1 Re1 45.125(10) 2_576 2_576
Re3 Re1 Re1 45.076(12) . 2_576
Re3 Re1 Re1 44.918(15) 2_576 2_576
Re2 Re1 Re1 44.859(10) . 2_576
C2 Re2 Se2 90.37(14) . .
C2 Re2 Se3 93.23(14) . 2_576
Se2 Re2 Se3 176.356(19) . 2_576
C2 Re2 Se1 94.08(16) . .
Se2 Re2 Se1 89.69(3) . .
Se3 Re2 Se1 89.53(3) 2_576 .
C2 Re2 Se4 90.28(16) . 2_576
Se2 Re2 Se4 90.22(3) . 2_576
Se3 Re2 Se4 90.28(3) 2_576 2_576
Se1 Re2 Se4 175.646(19) . 2_576
C2 Re2 Re1 134.50(15) . 2_576
Se2 Re2 Re1 118.88(2) . 2_576
Se3 Re2 Re1 58.57(2) 2_576 2_576
Se1 Re2 Re1 118.16(2) . 2_576
Se4 Re2 Re1 58.263(18) 2_576 2_576
C2 Re2 Re3 132.68(16) . .
Se2 Re2 Re3 58.659(19) . .
Se3 Re2 Re3 118.78(2) 2_576 .
Se1 Re2 Re3 118.15(2) . .
Se4 Re2 Re3 58.329(18) 2_576 .
Re1 Re2 Re3 60.230(15) 2_576 .
C2 Re2 Re3 137.30(16) . 2_576
Se2 Re2 Re3 118.45(2) . 2_576
Se3 Re2 Re3 58.246(19) 2_576 2_576
Se1 Re2 Re3 58.24(2) . 2_576
Se4 Re2 Re3 118.18(2) 2_576 2_576
Re1 Re2 Re3 59.939(15) 2_576 2_576
Re3 Re2 Re3 90.01(2) . 2_576
C2 Re2 Re1 135.40(15) . .
Se2 Re2 Re1 58.491(18) . .
Se3 Re2 Re1 118.208(19) 2_576 .
Se1 Re2 Re1 58.268(18) . .
Se4 Re2 Re1 118.202(19) 2_576 .
Re1 Re2 Re1 90.016(14) 2_576 .
Re3 Re2 Re1 59.892(14) . .
Re3 Re2 Re1 59.969(15) 2_576 .
C2 Re2 Re2 177.76(16) . 2_576
Se2 Re2 Re2 88.296(19) . 2_576
Se3 Re2 Re2 88.117(19) 2_576 2_576
Se1 Re2 Re2 87.72(2) . 2_576
Se4 Re2 Re2 87.93(2) 2_576 2_576
Re1 Re2 Re2 45.141(11) 2_576 2_576
Re3 Re2 Re2 45.098(14) . 2_576
Re3 Re2 Re2 44.913(13) 2_576 2_576
Re1 Re2 Re2 44.875(10) . 2_576
C3 Re3 Se3 90.55(13) . .
C3 Re3 Se1 92.46(16) . 2_576
Se3 Re3 Se1 89.90(2) . 2_576
C3 Re3 Se4 92.82(13) . 2_576
Se3 Re3 Se4 176.56(2) . 2_576
Se1 Re3 Se4 89.25(2) 2_576 2_576
C3 Re3 Se2 91.70(16) . .
Se3 Re3 Se2 90.41(2) . .
Se1 Re3 Se2 175.83(2) 2_576 .
Se4 Re3 Se2 90.20(2) 2_576 .
C3 Re3 Re2 135.39(14) . .
Se3 Re3 Re2 118.85(2) . .
Se1 Re3 Re2 118.25(2) 2_576 .
Se4 Re3 Re2 58.838(19) 2_576 .
Se2 Re3 Re2 58.116(18) . .
C3 Re3 Re1 133.78(15) . .
Se3 Re3 Re1 58.610(19) . .
Se1 Re3 Re1 118.42(2) 2_576 .
Se4 Re3 Re1 119.07(2) 2_576 .
Se2 Re3 Re1 58.451(18) . .
Re2 Re3 Re1 60.252(16) . .
C3 Re3 Re1 136.21(15) . 2_576
Se3 Re3 Re1 118.54(2) . 2_576
Se1 Re3 Re1 58.410(19) 2_576 2_576
Se4 Re3 Re1 58.289(18) 2_576 2_576
Se2 Re3 Re1 117.96(2) . 2_576
Re2 Re3 Re1 59.852(16) . 2_576
Re1 Re3 Re1 90.01(2) . 2_576
C3 Re3 Re2 134.60(14) . 2_576
Se3 Re3 Re2 58.491(19) . 2_576
Se1 Re3 Re2 58.60(2) 2_576 2_576
Se4 Re3 Re2 118.34(2) 2_576 2_576
Se2 Re3 Re2 118.26(2) . 2_576
Re2 Re3 Re2 89.99(2) . 2_576
Re1 Re3 Re2 59.837(18) . 2_576
Re1 Re3 Re2 60.053(14) 2_576 2_576
C3 Re3 Re3 178.77(14) . 2_576
Se3 Re3 Re3 88.31(2) . 2_576
Se1 Re3 Re3 88.00(2) 2_576 2_576
Se4 Re3 Re3 88.33(2) 2_576 2_576
Se2 Re3 Re3 87.85(2) . 2_576
Re2 Re3 Re3 45.087(13) . 2_576
Re1 Re3 Re3 45.082(15) . 2_576
Re1 Re3 Re3 44.924(12) 2_576 2_576
Re2 Re3 Re3 44.902(14) 2_576 2_576
Re3 Se1 Re1 63.27(2) 2_576 .
Re3 Se1 Re2 63.168(19) 2_576 .
Re1 Se1 Re2 63.19(2) . .
Re2 Se2 Re1 63.52(2) . .
Re2 Se2 Re3 63.22(2) . .
Re1 Se2 Re3 63.06(2) . .
Re3 Se3 Re2 63.264(18) . 2_576
Re3 Se3 Re1 63.052(18) . .
Re2 Se3 Re1 62.887(19) 2_576 .
Re1 Se4 Re3 63.294(19) . 2_576
Re1 Se4 Re2 62.84(2) . 2_576
Re3 Se4 Re2 62.833(19) 2_576 2_576
N1 C1 Re1 177.8(5) . .
N2 C2 Re2 178.3(5) . .
N3 C3 Re3 178.0(5) . .
C10 P1 C4 108.4(3) . .
C10 P1 C22 111.7(3) . .
C4 P1 C22 108.2(3) . .
C10 P1 C16 111.6(3) . .
C4 P1 C16 110.5(3) . .
C22 P1 C16 106.3(3) . .
C5 C4 C9 119.5(5) . .
C5 C4 P1 119.3(4) . .
C9 C4 P1 121.2(4) . .
C6 C5 C4 120.2(5) . .
C5 C6 C7 120.1(6) . .
C8 C7 C6 120.0(6) . .
C9 C8 C7 120.2(5) . .
C8 C9 C4 120.0(6) . .
C11 C10 C15 119.1(5) . .
C11 C10 P1 117.6(4) . .
C15 C10 P1 123.2(4) . .
C12 C11 C10 120.5(5) . .
C11 C12 C13 120.2(5) . .
C12 C13 C14 119.2(6) . .
C15 C14 C13 121.2(5) . .
C14 C15 C10 119.7(5) . .
C21 C16 C17 119.8(5) . .
C21 C16 P1 120.2(4) . .
C17 C16 P1 120.0(4) . .
C16 C17 C18 119.5(6) . .
C19 C18 C17 118.9(6) . .
C20 C19 C18 121.4(5) . .
C19 C20 C21 119.9(6) . .
C16 C21 C20 120.5(6) . .
C23 C22 C27 120.4(5) . .
C23 C22 P1 122.3(5) . .
C27 C22 P1 117.1(4) . .
C24 C23 C22 119.2(6) . .
C23 C24 C25 121.0(6) . .
C24 C25 C26 120.7(6) . .
C25 C26 C27 118.9(6) . .
C26 C27 C22 120.0(5) . .
C40 P2 C28 108.8(3) . .
C40 P2 C46 108.7(3) . .
C28 P2 C46 111.8(3) . .
C40 P2 C34 107.4(2) . .
C28 P2 C34 112.0(3) . .
C46 P2 C34 108.0(3) . .
C29 C28 C33 118.6(6) . .
C29 C28 P2 122.1(4) . .
C33 C28 P2 119.3(4) . .
C30 C29 C28 120.5(5) . .
C29 C30 C31 120.0(5) . .
C30 C31 C32 120.0(6) . .
C33 C32 C31 120.2(5) . .
C32 C33 C28 120.6(5) . .
C35 C34 C39 120.1(5) . .
C35 C34 P2 119.2(4) . .
C39 C34 P2 120.5(4) . .
C34 C35 C36 120.4(5) . .
C37 C36 C35 118.4(6) . .
C38 C37 C36 120.7(6) . .
C37 C38 C39 121.1(5) . .
C38 C39 C34 119.3(6) . .
C45 C40 C41 119.5(5) . .
C45 C40 P2 121.7(4) . .
C41 C40 P2 118.7(5) . .
C42 C41 C40 120.1(6) . .
C41 C42 C43 120.3(5) . .
C44 C43 C42 119.9(5) . .
C45 C44 C43 119.5(5) . .
C44 C45 C40 120.8(5) . .
C47 C46 C51 119.6(5) . .
C47 C46 P2 120.2(4) . .
C51 C46 P2 119.8(4) . .
C48 C47 C46 120.5(5) . .
C47 C48 C49 120.0(6) . .
C50 C49 C48 120.0(5) . .
C51 C50 C49 120.6(5) . .
C50 C51 C46 119.3(6) . .
N4 C53 C52 179.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.126(5) .
Re1 Se4 2.5168(8) .
Re1 Se2 2.5195(8) .
Re1 Se1 2.5207(7) .
Re1 Se3 2.5239(8) .
Re1 Re2 2.6329(5) 2_576
Re1 Re3 2.6356(6) .
Re1 Re3 2.6429(6) 2_576
Re1 Re2 2.6452(4) .
Re1 Re1 3.7327(7) 2_576
Re2 C2 2.120(6) .
Re2 Se2 2.5058(7) .
Re2 Se3 2.5233(8) 2_576
Re2 Se1 2.5282(8) .
Re2 Se4 2.5341(8) 2_576
Re2 Re1 2.6329(5) 2_576
Re2 Re3 2.6347(5) .
Re2 Re3 2.6432(6) 2_576
Re2 Re2 3.7317(6) 2_576
Re3 C3 2.114(6) .
Re3 Se3 2.5166(6) .
Re3 Se1 2.5184(7) 2_576
Re3 Se4 2.5203(6) 2_576
Re3 Se2 2.5205(7) .
Re3 Re1 2.6429(6) 2_576
Re3 Re2 2.6432(6) 2_576
Re3 Re3 3.7323(11) 2_576
Se1 Re3 2.5184(7) 2_576
Se3 Re2 2.5232(8) 2_576
Se4 Re3 2.5203(6) 2_576
Se4 Re2 2.5340(8) 2_576
C1 N1 1.130(7) .
C2 N2 1.151(7) .
C3 N3 1.160(8) .
P1 C10 1.788(6) .
P1 C4 1.795(6) .
P1 C22 1.798(6) .
P1 C16 1.803(5) .
C4 C5 1.392(8) .
C4 C9 1.398(7) .
C5 C6 1.374(8) .
C6 C7 1.394(8) .
C7 C8 1.382(9) .
C8 C9 1.381(9) .
C10 C11 1.399(8) .
C10 C15 1.402(7) .
C11 C12 1.388(9) .
C12 C13 1.392(8) .
C13 C14 1.393(8) .
C14 C15 1.382(9) .
C16 C21 1.373(8) .
C16 C17 1.402(8) .
C17 C18 1.403(8) .
C18 C19 1.377(9) .
C19 C20 1.371(10) .
C20 C21 1.376(8) .
C22 C23 1.391(8) .
C22 C27 1.393(8) .
C23 C24 1.369(8) .
C24 C25 1.379(9) .
C25 C26 1.389(9) .
C26 C27 1.391(8) .
P2 C40 1.789(6) .
P2 C28 1.792(6) .
P2 C46 1.793(5) .
P2 C34 1.803(6) .
C28 C29 1.406(7) .
C28 C33 1.408(8) .
C29 C30 1.384(9) .
C30 C31 1.386(8) .
C31 C32 1.398(8) .
C32 C33 1.371(9) .
C34 C35 1.378(8) .
C34 C39 1.398(7) .
C35 C36 1.417(8) .
C36 C37 1.396(8) .
C37 C38 1.368(9) .
C38 C39 1.388(8) .
C40 C45 1.387(8) .
C40 C41 1.403(8) .
C41 C42 1.372(8) .
C42 C43 1.401(9) .
C43 C44 1.392(8) .
C44 C45 1.386(8) .
C46 C47 1.385(8) .
C46 C51 1.407(8) .
C47 C48 1.375(8) .
C48 C49 1.389(9) .
C49 C50 1.383(9) .
C50 C51 1.379(8) .
C53 N4 1.140(9) .
C53 C52 1.464(10) .
