#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114043.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_7114043
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                109.720(11)
_cell_angle_beta                 96.004(13)
_cell_angle_gamma                101.447(12)
_cell_formula_units_Z            1
_cell_length_a                   12.6001(13)
_cell_length_b                   13.1402(12)
_cell_length_c                   16.9448(18)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     2543.3(5)
_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 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0694
_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            25005
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    10.087
_exptl_absorpt_correction_T_max  0.1759
_exptl_absorpt_correction_T_min  0.0251
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.6930
_exptl_crystal_size_mid          0.4259
_exptl_crystal_size_min          0.1924
_refine_diff_density_max         2.216
_refine_diff_density_min         -2.710
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.00091(5)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0337
_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)+(0.0363P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                6003
_reflns_number_total             9183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205241e.txt
_cod_data_source_block           cluster_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        2543.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114043
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 0.11970(3) 0.93621(2) 0.485089(19) 0.02403(9) Uani 1 1 d .
Re2 Re 0.03563(3) 1.06814(2) 0.422406(19) 0.02401(9) Uani 1 1 d .
Re3 Re -0.08926(3) 0.87508(2) 0.410794(19) 0.02376(9) Uani 1 1 d .
Se1 Se 0.23394(7) 1.12376(7) 0.49712(5) 0.03055(19) Uani 1 1 d .
Se2 Se 0.06412(7) 0.88650(6) 0.32683(5) 0.02898(19) Uani 1 1 d .
Se3 Se -0.00626(7) 0.75451(6) 0.47447(5) 0.02984(19) Uani 1 1 d .
Se4 Se 0.16694(7) 0.99418(7) 0.64482(5) 0.02964(19) Uani 1 1 d .
C1 C 0.2529(7) 0.8588(7) 0.4693(6) 0.035(2) Uani 1 1 d .
C2 C 0.0713(7) 1.1413(6) 0.3308(5) 0.0292(18) Uani 1 1 d .
C3 C -0.1900(8) 0.7308(7) 0.3075(5) 0.035(2) Uani 1 1 d .
N1 N 0.3221(7) 0.8136(7) 0.4589(6) 0.050(2) Uani 1 1 d .
N2 N 0.0901(7) 1.1778(6) 0.2801(5) 0.052(2) Uani 1 1 d .
N3 N -0.2403(7) 0.6548(6) 0.2524(5) 0.049(2) Uani 1 1 d .
P1 P -0.10163(19) 0.30549(18) 0.05462(14) 0.0323(5) Uani 1 1 d .
C4 C -0.0199(7) 0.2411(7) -0.0184(5) 0.035(2) Uani 1 1 d .
C5 C 0.0582(8) 0.3072(9) -0.0431(6) 0.046(2) Uani 1 1 d .
H5 H 0.0700 0.3844 -0.0195 0.055 Uiso 1 1 calc R
C6 C 0.1194(8) 0.2604(9) -0.1025(6) 0.050(3) Uani 1 1 d .
H6 H 0.1732 0.3046 -0.1189 0.060 Uiso 1 1 calc R
C7 C 0.0973(9) 0.1456(11) -0.1363(6) 0.060(3) Uani 1 1 d .
H7 H 0.1347 0.1119 -0.1783 0.072 Uiso 1 1 calc R
C8 C 0.0241(10) 0.0813(9) -0.1108(7) 0.062(3) Uani 1 1 d .
H8 H 0.0139 0.0043 -0.1335 0.075 Uiso 1 1 calc R
C9 C -0.0366(9) 0.1264(8) -0.0517(6) 0.049(2) Uani 1 1 d .
H9 H -0.0878 0.0808 -0.0345 0.058 Uiso 1 1 calc R
C10 C -0.0106(7) 0.4045(6) 0.1501(5) 0.033(2) Uani 1 1 d .
C11 C 0.0662(8) 0.3672(8) 0.1893(6) 0.047(2) Uani 1 1 d .
H11 H 0.0724 0.2942 0.1650 0.056 Uiso 1 1 calc R
C12 C 0.1342(9) 0.4394(8) 0.2654(7) 0.058(3) Uani 1 1 d .
H12 H 0.1845 0.4139 0.2932 0.069 Uiso 1 1 calc R
C13 C 0.1281(9) 0.5489(8) 0.3002(7) 0.057(3) Uani 1 1 d .
H13 H 0.1755 0.5973 0.3506 0.069 Uiso 1 1 calc R
C14 C 0.0533(9) 0.5859(7) 0.2611(6) 0.052(3) Uani 1 1 d .
H14 H 0.0492 0.6596 0.2851 0.062 Uiso 1 1 calc R
C15 C -0.0184(8) 0.5142(7) 0.1848(6) 0.042(2) Uani 1 1 d .
H15 H -0.0700 0.5396 0.1582 0.051 Uiso 1 1 calc R
C16 C -0.1862(7) 0.3698(7) 0.0043(6) 0.041(2) Uani 1 1 d .
C17 C -0.1878(8) 0.3606(8) -0.0794(7) 0.051(3) Uani 1 1 d .
H17 H -0.1408 0.3241 -0.1105 0.062 Uiso 1 1 calc R
C20 C -0.3268(9) 0.4699(10) 0.0129(11) 0.080(4) Uani 1 1 d .
H20 H -0.3740 0.5070 0.0433 0.095 Uiso 1 1 calc R
C18 C -0.2593(10) 0.4056(10) -0.1173(9) 0.072(4) Uani 1 1 d .
H18 H -0.2605 0.3992 -0.1738 0.086 Uiso 1 1 calc R
C19 C -0.3278(11) 0.4591(11) -0.0716(11) 0.085(5) Uani 1 1 d .
H19 H -0.3759 0.4889 -0.0974 0.102 Uiso 1 1 calc R
C21 C -0.2574(8) 0.4267(9) 0.0513(8) 0.058(3) Uani 1 1 d .
H21 H -0.2565 0.4343 0.1080 0.069 Uiso 1 1 calc R
C22 C -0.1925(7) 0.1977(7) 0.0759(6) 0.034(2) Uani 1 1 d .
C23 C -0.1734(9) 0.1793(8) 0.1508(6) 0.049(3) Uani 1 1 d .
H23 H -0.1138 0.2252 0.1936 0.058 Uiso 1 1 calc R
C24 C -0.2444(10) 0.0909(8) 0.1617(7) 0.056(3) Uani 1 1 d .
H24 H -0.2334 0.0784 0.2125 0.067 Uiso 1 1 calc R
C25 C -0.3308(10) 0.0225(9) 0.0968(8) 0.063(3) Uani 1 1 d .
H25 H -0.3764 -0.0381 0.1031 0.075 Uiso 1 1 calc R
C26 C -0.3504(9) 0.0425(8) 0.0233(7) 0.060(3) Uani 1 1 d .
H26 H -0.4097 -0.0038 -0.0196 0.071 Uiso 1 1 calc R
C27 C -0.2829(8) 0.1306(8) 0.0124(7) 0.049(3) Uani 1 1 d .
H27 H -0.2975 0.1453 -0.0370 0.058 Uiso 1 1 calc R
P2 P 0.49212(18) 1.27891(18) 0.29330(14) 0.0315(5) Uani 1 1 d .
C28 C 0.6404(7) 1.3222(6) 0.3185(5) 0.0297(18) Uani 1 1 d .
C29 C 0.7021(7) 1.2607(7) 0.3466(5) 0.036(2) Uani 1 1 d .
H29 H 0.6671 1.1936 0.3504 0.043 Uiso 1 1 calc R
C30 C 0.8160(8) 1.2988(8) 0.3692(6) 0.046(2) Uani 1 1 d .
H30 H 0.8571 1.2564 0.3870 0.055 Uiso 1 1 calc R
C31 C 0.8685(8) 1.3992(8) 0.3653(6) 0.047(2) Uani 1 1 d .
H31 H 0.9445 1.4259 0.3825 0.057 Uiso 1 1 calc R
C32 C 0.8080(8) 1.4595(8) 0.3359(6) 0.047(2) Uani 1 1 d .
H32 H 0.8436 1.5264 0.3323 0.056 Uiso 1 1 calc R
C33 C 0.6945(7) 1.4219(7) 0.3117(6) 0.041(2) Uani 1 1 d .
H33 H 0.6544 1.4628 0.2910 0.049 Uiso 1 1 calc R
C34 C 0.4305(7) 1.3752(7) 0.3645(5) 0.036(2) Uani 1 1 d .
C35 C 0.3467(8) 1.3357(9) 0.4013(7) 0.052(3) Uani 1 1 d .
H35 H 0.3271 1.2602 0.3930 0.062 Uiso 1 1 calc R
C36 C 0.2912(9) 1.4083(10) 0.4509(7) 0.059(3) Uani 1 1 d .
H36 H 0.2364 1.3815 0.4768 0.071 Uiso 1 1 calc R
C37 C 0.3171(9) 1.5176(10) 0.4612(6) 0.061(3) Uani 1 1 d .
H37 H 0.2779 1.5654 0.4919 0.073 Uiso 1 1 calc R
C38 C 0.4024(10) 1.5580(9) 0.4257(7) 0.063(3) Uani 1 1 d .
H38 H 0.4219 1.6337 0.4348 0.076 Uiso 1 1 calc R
C39 C 0.4584(8) 1.4884(8) 0.3775(7) 0.052(3) Uani 1 1 d .
H39 H 0.5149 1.5166 0.3536 0.063 Uiso 1 1 calc R
C40 C 0.4470(7) 1.2737(7) 0.1875(5) 0.034(2) Uani 1 1 d .
C41 C 0.3393(8) 1.2740(9) 0.1637(6) 0.051(3) Uani 1 1 d .
H41 H 0.2928 1.2810 0.2033 0.061 Uiso 1 1 calc R
C42 C 0.2996(10) 1.2640(10) 0.0815(7) 0.067(3) Uani 1 1 d .
H42 H 0.2264 1.2629 0.0654 0.081 Uiso 1 1 calc R
C43 C 0.3690(9) 1.2558(8) 0.0239(6) 0.051(3) Uani 1 1 d .
H43 H 0.3434 1.2505 -0.0312 0.061 Uiso 1 1 calc R
C44 C 0.4764(8) 1.2554(8) 0.0473(6) 0.050(3) Uani 1 1 d .
H44 H 0.5234 1.2499 0.0081 0.060 Uiso 1 1 calc R
C45 C 0.5147(7) 1.2631(7) 0.1291(5) 0.040(2) Uani 1 1 d .
H45 H 0.5871 1.2611 0.1443 0.048 Uiso 1 1 calc R
C46 C 0.4411(7) 1.1429(7) 0.2965(5) 0.0323(19) Uani 1 1 d .
C47 C 0.3677(8) 1.0612(8) 0.2301(7) 0.051(3) Uani 1 1 d .
H47 H 0.3492 1.0724 0.1796 0.061 Uiso 1 1 calc R
C48 C 0.3204(9) 0.9611(9) 0.2378(7) 0.062(3) Uani 1 1 d .
H48 H 0.2678 0.9065 0.1933 0.074 Uiso 1 1 calc R
C49 C 0.3507(9) 0.9427(8) 0.3102(7) 0.052(3) Uani 1 1 d .
H49 H 0.3199 0.8745 0.3140 0.063 Uiso 1 1 calc R
C50 C 0.4259(9) 1.0230(8) 0.3776(7) 0.052(3) Uani 1 1 d .
H50 H 0.4474 1.0090 0.4264 0.062 Uiso 1 1 calc R
C51 C 0.4691(8) 1.1251(8) 0.3721(6) 0.043(2) Uani 1 1 d .
H51 H 0.5168 1.1820 0.4186 0.052 Uiso 1 1 calc R
C53 C 0.4596(12) 1.2033(14) 0.7726(10) 0.094(5) Uani 1 1 d .
C52 C 0.4583(11) 1.2214(15) 0.6926(10) 0.117(6) Uani 1 1 d .
H52A H 0.4021 1.2589 0.6853 0.176 Uiso 1 1 calc R
H52B H 0.4433 1.1509 0.6461 0.176 Uiso 1 1 calc R
H52C H 0.5287 1.2665 0.6933 0.176 Uiso 1 1 calc R
N4 N 0.4632(14) 1.1894(13) 0.8331(9) 0.139(6) 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 91.0(2) . .
C1 Re1 Se2 92.6(2) . .
Se4 Re1 Se2 176.28(3) . .
C1 Re1 Se1 94.1(2) . .
Se4 Re1 Se1 89.52(3) . .
Se2 Re1 Se1 89.48(3) . .
C1 Re1 Se3 90.0(2) . .
Se4 Re1 Se3 90.37(3) . .
Se2 Re1 Se3 90.38(3) . .
Se1 Re1 Se3 175.92(3) . .
C1 Re1 Re3 134.0(2) . .
Se4 Re1 Re3 118.92(3) . .
Se2 Re1 Re3 58.64(3) . .
Se1 Re1 Re3 118.35(3) . .
Se3 Re1 Re3 58.32(2) . .
C1 Re1 Re2 133.0(2) . 2_576
Se4 Re1 Re2 58.79(3) . 2_576
Se2 Re1 Re2 118.77(3) . 2_576
Se1 Re1 Re2 118.32(3) . 2_576
Se3 Re1 Re2 58.35(2) . 2_576
Re3 Re1 Re2 60.146(14) . 2_576
C1 Re1 Re3 136.0(2) . 2_576
Se4 Re1 Re3 58.46(2) . 2_576
Se2 Re1 Re3 118.08(2) . 2_576
Se1 Re1 Re3 58.32(2) . 2_576
Se3 Re1 Re3 118.35(3) . 2_576
Re3 Re1 Re3 90.01(2) . 2_576
Re2 Re1 Re3 60.013(16) 2_576 2_576
C1 Re1 Re2 136.9(2) . .
Se4 Re1 Re2 118.44(3) . .
Se2 Re1 Re2 58.10(2) . .
Se1 Re1 Re2 58.39(2) . .
Se3 Re1 Re2 118.28(3) . .
Re3 Re1 Re2 59.976(14) . .
Re2 Re1 Re2 90.086(15) 2_576 .
Re3 Re1 Re2 59.977(14) 2_576 .
C1 Re1 Re1 177.9(2) . 2_576
Se4 Re1 Re1 88.36(3) . 2_576
Se2 Re1 Re1 88.03(3) . 2_576
Se1 Re1 Re1 87.92(3) . 2_576
Se3 Re1 Re1 88.00(3) . 2_576
Re3 Re1 Re1 45.063(12) . 2_576
Re2 Re1 Re1 45.132(11) 2_576 2_576
Re3 Re1 Re1 44.948(14) 2_576 2_576
Re2 Re1 Re1 44.954(11) . 2_576
C2 Re2 Se2 90.7(2) . .
C2 Re2 Se3 92.8(2) . 2_576
Se2 Re2 Se3 176.43(3) . 2_576
C2 Re2 Se1 93.9(2) . .
Se2 Re2 Se1 89.74(3) . .
Se3 Re2 Se1 89.51(3) 2_576 .
C2 Re2 Se4 90.3(2) . 2_576
Se2 Re2 Se4 90.20(3) . 2_576
Se3 Re2 Se4 90.30(3) 2_576 2_576
Se1 Re2 Se4 175.83(3) . 2_576
C2 Re2 Re1 134.4(2) . 2_576
Se2 Re2 Re1 118.79(2) . 2_576
Se3 Re2 Re1 58.70(2) 2_576 2_576
Se1 Re2 Re1 118.24(3) . 2_576
Se4 Re2 Re1 58.32(2) 2_576 2_576
C2 Re2 Re3 133.0(2) . .
Se2 Re2 Re3 58.72(2) . .
Se3 Re2 Re3 118.77(3) 2_576 .
Se1 Re2 Re3 118.29(2) . .
Se4 Re2 Re3 58.34(2) 2_576 .
Re1 Re2 Re3 60.088(15) 2_576 .
C2 Re2 Re3 137.1(2) . 2_576
Se2 Re2 Re3 118.42(2) . 2_576
Se3 Re2 Re3 58.35(2) 2_576 2_576
Se1 Re2 Re3 58.33(2) . 2_576
Se4 Re2 Re3 118.22(3) 2_576 2_576
Re1 Re2 Re3 59.922(15) 2_576 2_576
Re3 Re2 Re3 89.925(19) . 2_576
C2 Re2 Re1 135.6(2) . .
Se2 Re2 Re1 58.47(2) . .
Se3 Re2 Re1 118.30(2) 2_576 .
Se1 Re2 Re1 58.45(2) . .
Se4 Re2 Re1 118.18(2) 2_576 .
Re1 Re2 Re1 89.914(16) 2_576 .
Re3 Re2 Re1 59.853(14) . .
Re3 Re2 Re1 59.952(14) 2_576 .
C2 Re2 Re2 177.9(2) . 2_576
Se2 Re2 Re2 88.26(2) . 2_576
Se3 Re2 Re2 88.22(2) 2_576 2_576
Se1 Re2 Re2 87.91(2) . 2_576
Se4 Re2 Re2 87.92(2) 2_576 2_576
Re1 Re2 Re2 45.046(11) 2_576 2_576
Re3 Re2 Re2 44.992(13) . 2_576
Re3 Re2 Re2 44.934(12) 2_576 2_576
Re1 Re2 Re2 44.868(11) . 2_576
C3 Re3 Se3 91.4(2) . .
C3 Re3 Se1 92.6(2) . 2_576
Se3 Re3 Se1 89.64(3) . 2_576
C3 Re3 Se4 92.0(2) . 2_576
Se3 Re3 Se4 176.53(3) . 2_576
Se1 Re3 Se4 89.59(3) 2_576 2_576
C3 Re3 Se2 91.5(2) . .
Se3 Re3 Se2 90.48(3) . .
Se1 Re3 Se2 175.90(3) 2_576 .
Se4 Re3 Se2 90.05(3) 2_576 .
C3 Re3 Re1 134.2(3) . .
Se3 Re3 Re1 58.72(2) . .
Se1 Re3 Re1 118.41(3) 2_576 .
Se4 Re3 Re1 118.88(2) 2_576 .
Se2 Re3 Re1 58.39(2) . .
C3 Re3 Re2 134.63(19) . .
Se3 Re3 Re2 118.88(3) . .
Se1 Re3 Re2 118.43(3) 2_576 .
Se4 Re3 Re2 58.72(2) 2_576 .
Se2 Re3 Re2 58.10(2) . .
Re1 Re3 Re2 60.171(15) . .
C3 Re3 Re1 135.8(3) . 2_576
Se3 Re3 Re1 118.47(3) . 2_576
Se1 Re3 Re1 58.54(2) 2_576 2_576
Se4 Re3 Re1 58.37(2) 2_576 2_576
Se2 Re3 Re1 117.98(2) . 2_576
Re1 Re3 Re1 89.99(2) . 2_576
Re2 Re3 Re1 59.899(15) . 2_576
C3 Re3 Re2 135.28(19) . 2_576
Se3 Re3 Re2 58.40(2) . 2_576
Se1 Re3 Re2 58.49(2) 2_576 2_576
Se4 Re3 Re2 118.44(3) 2_576 2_576
Se2 Re3 Re2 118.30(3) . 2_576
Re1 Re3 Re2 59.932(18) . 2_576
Re2 Re3 Re2 90.07(2) . 2_576
Re1 Re3 Re2 60.071(15) 2_576 2_576
C3 Re3 Re3 179.2(3) . 2_576
Se3 Re3 Re3 88.32(2) . 2_576
Se1 Re3 Re3 88.09(3) 2_576 2_576
Se4 Re3 Re3 88.28(2) 2_576 2_576
Se2 Re3 Re3 87.82(3) . 2_576
Re1 Re3 Re3 45.052(15) . 2_576
Re2 Re3 Re3 45.066(13) . 2_576
Re1 Re3 Re3 44.937(12) 2_576 2_576
Re2 Re3 Re3 45.008(13) 2_576 2_576
Re3 Se1 Re2 63.18(2) 2_576 .
Re3 Se1 Re1 63.13(2) 2_576 .
Re2 Se1 Re1 63.16(2) . .
Re2 Se2 Re1 63.42(2) . .
Re2 Se2 Re3 63.19(3) . .
Re1 Se2 Re3 62.96(2) . .
Re3 Se3 Re2 63.25(2) . 2_576
Re3 Se3 Re1 62.95(2) . .
Re2 Se3 Re1 62.94(2) 2_576 .
Re1 Se4 Re3 63.17(2) . 2_576
Re1 Se4 Re2 62.89(3) . 2_576
Re3 Se4 Re2 62.94(2) 2_576 2_576
N1 C1 Re1 177.6(9) . .
N2 C2 Re2 178.2(7) . .
N3 C3 Re3 178.1(9) . .
C4 P1 C10 108.4(4) . .
C4 P1 C16 109.0(4) . .
C10 P1 C16 112.3(4) . .
C4 P1 C22 108.1(4) . .
C10 P1 C22 111.6(4) . .
C16 P1 C22 107.4(4) . .
C5 C4 C9 119.9(9) . .
C5 C4 P1 119.1(7) . .
C9 C4 P1 121.0(7) . .
C4 C5 C6 120.9(10) . .
C7 C6 C5 117.1(10) . .
C8 C7 C6 122.1(11) . .
C7 C8 C9 121.4(11) . .
C8 C9 C4 118.5(9) . .
C11 C10 C15 120.7(8) . .
C11 C10 P1 117.5(7) . .
C15 C10 P1 121.8(7) . .
C10 C11 C12 119.3(9) . .
C13 C12 C11 120.6(10) . .
C14 C13 C12 120.0(10) . .
C13 C14 C15 120.8(9) . .
C10 C15 C14 118.6(9) . .
C17 C16 C21 119.4(9) . .
C17 C16 P1 122.0(8) . .
C21 C16 P1 118.4(7) . .
C16 C17 C18 120.1(12) . .
C21 C20 C19 120.3(13) . .
C19 C18 C17 119.7(12) . .
C18 C19 C20 121.0(11) . .
C20 C21 C16 119.4(12) . .
C23 C22 C27 120.4(8) . .
C23 C22 P1 122.2(7) . .
C27 C22 P1 117.4(7) . .
C22 C23 C24 119.3(9) . .
C25 C24 C23 119.5(9) . .
C26 C25 C24 120.8(9) . .
C25 C26 C27 120.3(10) . .
C26 C27 C22 119.5(9) . .
C34 P2 C46 108.5(4) . .
C34 P2 C40 107.3(4) . .
C46 P2 C40 108.3(4) . .
C34 P2 C28 112.0(4) . .
C46 P2 C28 111.7(4) . .
C40 P2 C28 108.9(4) . .
C29 C28 C33 119.2(8) . .
C29 C28 P2 121.5(6) . .
C33 C28 P2 119.3(6) . .
C28 C29 C30 120.2(8) . .
C31 C30 C29 120.3(8) . .
C32 C31 C30 119.7(8) . .
C31 C32 C33 120.8(8) . .
C32 C33 C28 119.8(8) . .
C35 C34 C39 118.9(10) . .
C35 C34 P2 119.7(7) . .
C39 C34 P2 121.1(7) . .
C34 C35 C36 120.4(10) . .
C37 C36 C35 120.0(10) . .
C36 C37 C38 119.6(11) . .
C39 C38 C37 121.1(10) . .
C38 C39 C34 119.7(10) . .
C45 C40 C41 119.3(8) . .
C45 C40 P2 121.7(7) . .
C41 C40 P2 118.8(7) . .
C40 C41 C42 120.7(10) . .
C43 C42 C41 119.4(10) . .
C42 C43 C44 120.1(9) . .
C43 C44 C45 120.1(9) . .
C40 C45 C44 120.4(9) . .
C47 C46 C51 119.7(8) . .
C47 C46 P2 121.1(7) . .
C51 C46 P2 118.9(6) . .
C46 C47 C48 119.9(9) . .
C49 C48 C47 120.2(10) . .
C48 C49 C50 121.1(9) . .
C49 C50 C51 119.0(9) . .
C50 C51 C46 119.9(9) . .
N4 C53 C52 178(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.124(9) .
Re1 Se4 2.5202(9) .
Re1 Se2 2.5203(9) .
Re1 Se1 2.5256(9) .
Re1 Se3 2.5294(9) .
Re1 Re3 2.6358(6) .
Re1 Re2 2.6361(5) 2_576
Re1 Re3 2.6411(6) 2_576
Re1 Re2 2.6443(5) .
Re1 Re1 3.7310(8) 2_576
Re2 C2 2.126(7) .
Re2 Se2 2.5103(10) .
Re2 Se3 2.5199(10) 2_576
Re2 Se1 2.5238(10) .
Re2 Se4 2.5329(10) 2_576
Re2 Re1 2.6361(6) 2_576
Re2 Re3 2.6391(5) .
Re2 Re3 2.6418(5) 2_576
Re2 Re2 3.7366(7) 2_576
Re3 C3 2.147(9) .
Re3 Se3 2.5185(9) .
Re3 Se1 2.5195(10) 2_576
Re3 Se4 2.5227(9) 2_576
Re3 Se2 2.5271(10) .
Re3 Re1 2.6411(6) 2_576
Re3 Re2 2.6418(5) 2_576
Re3 Re3 3.7317(10) 2_576
Se1 Re3 2.5196(10) 2_576
Se3 Re2 2.5200(10) 2_576
Se4 Re3 2.5227(8) 2_576
Se4 Re2 2.5329(10) 2_576
C1 N1 1.145(11) .
C2 N2 1.140(9) .
C3 N3 1.125(10) .
P1 C4 1.793(9) .
P1 C10 1.796(8) .
P1 C16 1.797(9) .
P1 C22 1.798(8) .
C4 C5 1.375(11) .
C4 C9 1.382(12) .
C5 C6 1.387(14) .
C6 C7 1.378(15) .
C7 C8 1.331(14) .
C8 C9 1.369(15) .
C10 C11 1.376(12) .
C10 C15 1.389(12) .
C11 C12 1.384(13) .
C12 C13 1.381(14) .
C13 C14 1.354(14) .
C14 C15 1.403(13) .
C16 C17 1.381(13) .
C16 C21 1.419(14) .
C17 C18 1.386(14) .
C20 C21 1.356(15) .
C20 C19 1.390(19) .
C18 C19 1.361(18) .
C22 C23 1.375(12) .
C22 C27 1.393(12) .
C23 C24 1.396(12) .
C24 C25 1.378(15) .
C25 C26 1.366(15) .
C26 C27 1.371(12) .
P2 C34 1.793(9) .
P2 C46 1.796(8) .
P2 C40 1.797(8) .
P2 C28 1.802(9) .
C28 C29 1.384(11) .
C28 C33 1.398(10) .
C29 C30 1.388(12) .
C30 C31 1.379(12) .
C31 C32 1.372(13) .
C32 C33 1.384(13) .
C34 C35 1.383(12) .
C34 C39 1.392(12) .
C35 C36 1.397(15) .
C36 C37 1.355(15) .
C37 C38 1.387(15) .
C38 C39 1.369(15) .
C40 C45 1.365(12) .
C40 C41 1.375(12) .
C41 C42 1.384(13) .
C42 C43 1.369(15) .
C43 C44 1.371(14) .
C44 C45 1.382(12) .
C46 C47 1.359(12) .
C46 C51 1.401(11) .
C47 C48 1.386(12) .
C48 C49 1.359(14) .
C49 C50 1.371(14) .
C50 C51 1.382(12) .
C53 N4 1.098(17) .
C53 C52 1.453(18) .
