#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114033.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_7114033
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            'C78 H60 N6 P3 Re6 S8'
_chemical_formula_weight         2547.91
_chemical_name_common            '(PPh4)3 Re6S8(CN)6'
_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                92.353(11)
_cell_angle_beta                 108.276(10)
_cell_angle_gamma                100.193(9)
_cell_formula_units_Z            2
_cell_length_a                   13.8727(11)
_cell_length_b                   15.2511(13)
_cell_length_c                   19.8989(18)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     3913.6(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      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi. incr. == 1.1'
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.1403
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41925
_diffrn_reflns_theta_full        26.79
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    9.564
_exptl_absorpt_correction_T_max  0.5981
_exptl_absorpt_correction_T_min  0.4146
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2386
_exptl_crystal_size_max          0.2310
_exptl_crystal_size_mid          0.0770
_exptl_crystal_size_min          0.0578
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.639
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         15502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.639
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0304
_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)+(0.0000P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                8599
_reflns_number_total             15502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205241e.txt
_cod_data_source_block           sb83e_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_sg_symbol_H-M      P-1
_cod_database_code               7114033
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 0.87562(3) 0.01538(2) 0.008254(14) 0.02524(8) Uani 1 1 d .
Re2 Re 1.04211(3) 0.122163(19) 0.005164(14) 0.02531(8) Uani 1 1 d .
Re3 Re 1.05487(2) 0.00470(2) 0.098015(14) 0.02509(8) Uani 1 1 d .
S1 S 0.79513(16) -0.10267(12) -0.08819(9) 0.0327(5) Uani 1 1 d .
S2 S 0.97596(16) 0.13223(13) 0.10267(9) 0.0325(5) Uani 1 1 d .
S3 S 0.87238(16) 0.12217(12) -0.07812(9) 0.0322(5) Uani 1 1 d .
S4 S 0.89641(16) -0.09486(12) 0.09264(9) 0.0326(5) Uani 1 1 d .
C3 C 1.1136(6) 0.0073(5) 0.2126(4) 0.034(2) Uani 1 1 d .
C1 C 0.7334(7) 0.0343(5) 0.0239(4) 0.031(2) Uani 1 1 d .
C2 C 1.0879(6) 0.2637(6) 0.0074(4) 0.035(2) Uani 1 1 d .
N2 N 1.1156(6) 0.3352(5) 0.0099(3) 0.055(2) Uani 1 1 d .
N1 N 0.6708(7) 0.0500(5) 0.0379(4) 0.061(2) Uani 1 1 d .
N3 N 1.1337(6) 0.0049(5) 0.2687(4) 0.068(2) Uani 1 1 d .
Re4 Re 0.35972(2) 0.46576(2) 0.486144(14) 0.02614(8) Uani 1 1 d .
Re5 Re 0.48246(3) 0.43523(2) 0.415690(14) 0.02604(8) Uani 1 1 d .
Re6 Re 0.47593(3) 0.59891(2) 0.452514(14) 0.02645(8) Uani 1 1 d .
S5 S 0.40863(16) 0.43616(13) 0.60860(9) 0.0342(5) Uani 1 1 d .
S6 S 0.36484(16) 0.61999(13) 0.52128(9) 0.0337(5) Uani 1 1 d .
S7 S 0.33115(16) 0.49929(13) 0.36580(9) 0.0344(5) Uani 1 1 d .
S8 S 0.37660(16) 0.31670(12) 0.45350(9) 0.0336(5) Uani 1 1 d .
C4 C 0.1967(8) 0.4283(5) 0.4708(4) 0.039(2) Uani 1 1 d .
C5 C 0.4659(6) 0.3624(5) 0.3186(4) 0.034(2) Uani 1 1 d .
C6 C 0.4499(6) 0.7147(5) 0.3938(4) 0.0285(18) Uani 1 1 d .
N6 N 0.4324(6) 0.7653(5) 0.3632(4) 0.065(2) Uani 1 1 d .
N4 N 0.1163(7) 0.4093(6) 0.4614(4) 0.068(3) Uani 1 1 d .
N5 N 0.4595(6) 0.3232(5) 0.2691(4) 0.057(2) Uani 1 1 d .
P1 P 0.96040(17) 0.43966(13) 0.18811(10) 0.0338(5) Uani 1 1 d .
C7 C 1.0511(6) 0.3687(4) 0.2196(3) 0.0315(19) Uani 1 1 d .
C8 C 1.1135(7) 0.3546(5) 0.1801(4) 0.040(2) Uani 1 1 d .
H8 H 1.1077 0.3825 0.1387 0.048 Uiso 1 1 calc R
C9 C 1.1850(7) 0.2996(5) 0.2009(4) 0.046(2) Uani 1 1 d .
H9 H 1.2267 0.2904 0.1737 0.055 Uiso 1 1 calc R
C10 C 1.1933(7) 0.2594(5) 0.2611(5) 0.056(3) Uani 1 1 d .
H10 H 1.2413 0.2226 0.2752 0.067 Uiso 1 1 calc R
C11 C 1.1327(8) 0.2717(6) 0.3015(4) 0.065(3) Uani 1 1 d .
H11 H 1.1397 0.2435 0.3429 0.078 Uiso 1 1 calc R
C12 C 1.0605(7) 0.3261(5) 0.2811(4) 0.052(3) Uani 1 1 d .
H12 H 1.0186 0.3341 0.3084 0.063 Uiso 1 1 calc R
C13 C 0.8935(6) 0.4021(5) 0.0960(4) 0.0320(19) Uani 1 1 d .
C14 C 0.8414(7) 0.3135(5) 0.0780(4) 0.043(2) Uani 1 1 d .
H14 H 0.8384 0.2762 0.1134 0.052 Uiso 1 1 calc R
C15 C 0.7933(7) 0.2809(6) 0.0063(4) 0.046(2) Uani 1 1 d .
H15 H 0.7584 0.2216 -0.0062 0.056 Uiso 1 1 calc R
C16 C 0.7977(7) 0.3358(7) -0.0447(4) 0.054(3) Uani 1 1 d .
H16 H 0.7657 0.3136 -0.0923 0.065 Uiso 1 1 calc R
C17 C 0.8480(8) 0.4228(7) -0.0279(4) 0.063(3) Uani 1 1 d .
H17 H 0.8508 0.4595 -0.0637 0.075 Uiso 1 1 calc R
C18 C 0.8951(6) 0.4565(5) 0.0429(4) 0.047(2) Uani 1 1 d .
H18 H 0.9280 0.5163 0.0546 0.056 Uiso 1 1 calc R
C19 C 1.0293(7) 0.5532(5) 0.1979(3) 0.034(2) Uani 1 1 d .
C20 C 0.9728(7) 0.6217(6) 0.1798(4) 0.053(3) Uani 1 1 d .
H20 H 0.9008 0.6074 0.1630 0.064 Uiso 1 1 calc R
C21 C 1.0220(10) 0.7085(6) 0.1865(4) 0.062(3) Uani 1 1 d .
H21 H 0.9841 0.7533 0.1736 0.075 Uiso 1 1 calc R
C22 C 1.1279(9) 0.7295(6) 0.2124(4) 0.060(3) Uani 1 1 d .
H22 H 1.1613 0.7891 0.2173 0.072 Uiso 1 1 calc R
C23 C 1.1860(8) 0.6655(6) 0.2313(4) 0.055(3) Uani 1 1 d .
H23 H 1.2580 0.6807 0.2490 0.066 Uiso 1 1 calc R
C24 C 1.1346(7) 0.5766(5) 0.2233(4) 0.042(2) Uani 1 1 d .
H24 H 1.1732 0.5322 0.2357 0.051 Uiso 1 1 calc R
C25 C 0.8713(7) 0.4345(5) 0.2372(4) 0.038(2) Uani 1 1 d .
C26 C 0.9091(8) 0.4573(6) 0.3094(5) 0.062(3) Uani 1 1 d .
H26 H 0.9802 0.4750 0.3318 0.074 Uiso 1 1 calc R
C27 C 0.8428(11) 0.4543(7) 0.3495(5) 0.076(3) Uani 1 1 d .
H27 H 0.8685 0.4702 0.3984 0.091 Uiso 1 1 calc R
C28 C 0.7396(11) 0.4276(7) 0.3151(7) 0.089(4) Uani 1 1 d .
H28 H 0.6949 0.4238 0.3417 0.106 Uiso 1 1 calc R
C29 C 0.6987(9) 0.4061(7) 0.2438(6) 0.088(4) Uani 1 1 d .
H29 H 0.6275 0.3888 0.2217 0.106 Uiso 1 1 calc R
C30 C 0.7666(9) 0.4107(6) 0.2049(5) 0.070(3) Uani 1 1 d .
H30 H 0.7401 0.3973 0.1558 0.084 Uiso 1 1 calc R
P2 P 0.55878(19) 0.75937(14) 0.13822(10) 0.0408(6) Uani 1 1 d .
C31 C 0.5667(7) 0.7634(5) 0.0499(4) 0.035(2) Uani 1 1 d .
C32 C 0.4826(7) 0.7808(5) -0.0042(4) 0.054(3) Uani 1 1 d .
H32 H 0.4283 0.7995 0.0065 0.065 Uiso 1 1 calc R
C33 C 0.4806(8) 0.7698(6) -0.0741(4) 0.059(3) Uani 1 1 d .
H33 H 0.4235 0.7793 -0.1107 0.070 Uiso 1 1 calc R
C34 C 0.5615(9) 0.7454(6) -0.0899(4) 0.057(3) Uani 1 1 d .
H34 H 0.5605 0.7391 -0.1368 0.068 Uiso 1 1 calc R
C35 C 0.6442(8) 0.7302(5) -0.0356(5) 0.054(2) Uani 1 1 d .
H35 H 0.6997 0.7138 -0.0462 0.065 Uiso 1 1 calc R
C36 C 0.6471(7) 0.7388(5) 0.0343(4) 0.042(2) Uani 1 1 d .
H36 H 0.7038 0.7279 0.0705 0.050 Uiso 1 1 calc R
C37 C 0.6850(7) 0.7679(6) 0.2009(4) 0.046(2) Uani 1 1 d .
C38 C 0.7552(8) 0.8471(7) 0.2158(4) 0.059(3) Uani 1 1 d .
H38 H 0.7339 0.8967 0.1945 0.071 Uiso 1 1 calc R
C40 C 0.8852(9) 0.7840(9) 0.2939(5) 0.081(4) Uani 1 1 d .
H40 H 0.9512 0.7899 0.3268 0.097 Uiso 1 1 calc R
C39 C 0.8561(9) 0.8575(7) 0.2608(5) 0.070(3) Uani 1 1 d .
H39 H 0.9026 0.9118 0.2684 0.083 Uiso 1 1 calc R
C41 C 0.8191(11) 0.7036(8) 0.2793(6) 0.086(4) Uani 1 1 d .
H41 H 0.8411 0.6544 0.3009 0.104 Uiso 1 1 calc R
C42 C 0.7192(8) 0.6940(7) 0.2324(5) 0.072(3) Uani 1 1 d .
H42 H 0.6748 0.6382 0.2220 0.086 Uiso 1 1 calc R
C43 C 0.4831(7) 0.6518(5) 0.1406(4) 0.041(2) Uani 1 1 d .
C44 C 0.4434(7) 0.5909(6) 0.0811(4) 0.057(3) Uani 1 1 d .
H44 H 0.4546 0.6063 0.0391 0.069 Uiso 1 1 calc R
C46 C 0.3735(9) 0.4848(7) 0.1445(6) 0.080(3) Uani 1 1 d .
H46 H 0.3353 0.4286 0.1455 0.096 Uiso 1 1 calc R
C45 C 0.3870(9) 0.5072(6) 0.0828(5) 0.078(3) Uani 1 1 d .
H45 H 0.3588 0.4670 0.0420 0.094 Uiso 1 1 calc R
C47 C 0.4135(8) 0.5409(7) 0.2045(5) 0.069(3) Uani 1 1 d .
H47 H 0.4045 0.5227 0.2466 0.083 Uiso 1 1 calc R
C48 C 0.4672(8) 0.6247(6) 0.2037(4) 0.061(3) Uani 1 1 d .
H48 H 0.4935 0.6641 0.2451 0.073 Uiso 1 1 calc R
C49 C 0.5007(7) 0.8476(5) 0.1578(4) 0.043(2) Uani 1 1 d .
C50 C 0.5107(8) 0.9271(6) 0.1254(4) 0.063(3) Uani 1 1 d .
H50 H 0.5486 0.9344 0.0942 0.075 Uiso 1 1 calc R
C51 C 0.4627(9) 0.9958(7) 0.1405(5) 0.079(4) Uani 1 1 d .
H51 H 0.4665 1.0478 0.1179 0.094 Uiso 1 1 calc R
C52 C 0.4102(9) 0.9860(8) 0.1889(6) 0.079(3) Uani 1 1 d .
H52 H 0.3830 1.0333 0.2012 0.094 Uiso 1 1 calc R
C53 C 0.3978(9) 0.9104(8) 0.2179(6) 0.078(3) Uani 1 1 d .
H53 H 0.3576 0.9032 0.2477 0.094 Uiso 1 1 calc R
C54 C 0.4443(8) 0.8420(7) 0.2042(5) 0.067(3) Uani 1 1 d .
H54 H 0.4375 0.7904 0.2271 0.080 Uiso 1 1 calc R
P3 P 0.26246(18) 0.91471(14) 0.57698(10) 0.0383(6) Uani 1 1 d .
C55 C 0.3973(6) 0.9274(5) 0.5958(4) 0.037(2) Uani 1 1 d .
C56 C 0.4446(8) 0.8558(6) 0.6155(4) 0.055(3) Uani 1 1 d .
H56 H 0.4049 0.8013 0.6188 0.066 Uiso 1 1 calc R
C57 C 0.5503(9) 0.8639(7) 0.6306(5) 0.069(3) Uani 1 1 d .
H57 H 0.5809 0.8152 0.6448 0.083 Uiso 1 1 calc R
C58 C 0.6101(8) 0.9423(8) 0.6248(5) 0.067(3) Uani 1 1 d .
H58 H 0.6809 0.9471 0.6340 0.081 Uiso 1 1 calc R
C59 C 0.5640(9) 1.0147(7) 0.6050(5) 0.070(3) Uani 1 1 d .
H59 H 0.6044 1.0690 0.6020 0.084 Uiso 1 1 calc R
C60 C 0.4579(8) 1.0072(6) 0.5897(4) 0.053(2) Uani 1 1 d .
H60 H 0.4274 1.0559 0.5752 0.064 Uiso 1 1 calc R
C61 C 0.2293(7) 0.9032(5) 0.6568(4) 0.040(2) Uani 1 1 d .
C62 C 0.1302(8) 0.9085(6) 0.6554(4) 0.067(3) Uani 1 1 d .
H62 H 0.0817 0.9170 0.6130 0.081 Uiso 1 1 calc R
C63 C 0.1030(8) 0.9012(6) 0.7155(5) 0.063(3) Uani 1 1 d .
H63 H 0.0360 0.9045 0.7138 0.075 Uiso 1 1 calc R
C64 C 0.1723(10) 0.8892(7) 0.7769(5) 0.078(3) Uani 1 1 d .
H64 H 0.1526 0.8812 0.8172 0.093 Uiso 1 1 calc R
C65 C 0.2696(11) 0.8887(8) 0.7802(5) 0.101(4) Uani 1 1 d .
H65 H 0.3183 0.8850 0.8239 0.121 Uiso 1 1 calc R
C66 C 0.3010(8) 0.8935(7) 0.7198(5) 0.074(3) Uani 1 1 d .
H66 H 0.3683 0.8901 0.7225 0.089 Uiso 1 1 calc R
C67 C 0.2193(7) 1.0130(5) 0.5409(4) 0.042(2) Uani 1 1 d .
C68 C 0.1752(7) 1.0148(6) 0.4676(4) 0.054(3) Uani 1 1 d .
H68 H 0.1628 0.9636 0.4367 0.065 Uiso 1 1 calc R
C69 C 0.1504(8) 1.0927(7) 0.4414(5) 0.072(3) Uani 1 1 d .
H69 H 0.1213 1.0946 0.3927 0.087 Uiso 1 1 calc R
C70 C 0.1689(9) 1.1674(7) 0.4877(6) 0.080(4) Uani 1 1 d .
H70 H 0.1501 1.2195 0.4697 0.096 Uiso 1 1 calc R
C71 C 0.2139(10) 1.1678(7) 0.5592(6) 0.091(4) Uani 1 1 d .
H71 H 0.2261 1.2191 0.5900 0.109 Uiso 1 1 calc R
C72 C 0.2411(9) 1.0886(7) 0.5848(5) 0.080(4) Uani 1 1 d .
H72 H 0.2750 1.0881 0.6331 0.097 Uiso 1 1 calc R
C73 C 0.1996(7) 0.8176(5) 0.5145(4) 0.036(2) Uani 1 1 d .
C74 C 0.2378(7) 0.8031(6) 0.4580(4) 0.048(2) Uani 1 1 d .
H74 H 0.2944 0.8431 0.4542 0.058 Uiso 1 1 calc R
C75 C 0.1912(9) 0.7295(7) 0.4081(4) 0.069(3) Uani 1 1 d .
H75 H 0.2166 0.7204 0.3709 0.083 Uiso 1 1 calc R
C76 C 0.1092(9) 0.6707(8) 0.4130(5) 0.079(3) Uani 1 1 d .
H76 H 0.0768 0.6226 0.3783 0.094 Uiso 1 1 calc R
C77 C 0.0736(9) 0.6821(7) 0.4690(6) 0.087(3) Uani 1 1 d .
H77 H 0.0200 0.6392 0.4737 0.104 Uiso 1 1 calc R
C78 C 0.1160(8) 0.7562(7) 0.5186(5) 0.064(3) Uani 1 1 d .
H78 H 0.0884 0.7648 0.5548 0.077 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 S3 95.12(19) . .
C1 Re1 S4 91.34(19) . .
S3 Re1 S4 173.54(7) . .
C1 Re1 S1 95.7(2) . .
S3 Re1 S1 89.05(6) . .
S4 Re1 S1 90.05(6) . .
C1 Re1 S2 91.3(2) . .
S3 Re1 S2 89.99(6) . .
S4 Re1 S2 90.13(6) . .
S1 Re1 S2 173.02(7) . .
C1 Re1 Re2 134.6(2) . .
S3 Re1 Re2 57.54(5) . .
S4 Re1 Re2 117.51(5) . .
S1 Re1 Re2 116.93(5) . .
S2 Re1 Re2 57.08(5) . .
C1 Re1 Re2 135.1(2) . 2_755
S3 Re1 Re2 117.26(5) . 2_755
S4 Re1 Re2 57.18(5) . 2_755
S1 Re1 Re2 57.53(5) . 2_755
S2 Re1 Re2 117.13(5) . 2_755
Re2 Re1 Re2 90.063(15) . 2_755
C1 Re1 Re3 131.73(18) . .
S3 Re1 Re3 117.82(5) . .
S4 Re1 Re3 57.24(5) . .
S1 Re1 Re3 117.56(5) . .
S2 Re1 Re3 57.12(5) . .
Re2 Re1 Re3 60.313(14) . .
Re2 Re1 Re3 60.071(15) 2_755 .
C1 Re1 Re3 137.85(18) . 2_755
S3 Re1 Re3 57.11(5) . 2_755
S4 Re1 Re3 117.34(5) . 2_755
S1 Re1 Re3 56.97(5) . 2_755
S2 Re1 Re3 117.03(5) . 2_755
Re2 Re1 Re3 59.991(15) . 2_755
Re2 Re1 Re3 60.180(13) 2_755 2_755
Re3 Re1 Re3 90.418(16) . 2_755
C2 Re2 S2 94.2(2) . .
C2 Re2 S4 91.9(2) . 2_755
S2 Re2 S4 173.83(7) . 2_755
C2 Re2 S3 91.8(2) . .
S2 Re2 S3 90.24(7) . .
S4 Re2 S3 89.79(7) 2_755 .
C2 Re2 S1 95.2(2) . 2_755
S2 Re2 S1 89.08(6) . 2_755
S4 Re2 S1 90.14(6) 2_755 2_755
S3 Re2 S1 173.00(7) . 2_755
C2 Re2 Re1 134.6(2) . .
S2 Re2 Re1 57.68(5) . .
S4 Re2 Re1 117.53(5) 2_755 .
S3 Re2 Re1 57.33(5) . .
S1 Re2 Re1 116.80(5) 2_755 .
C2 Re2 Re1 135.4(2) . 2_755
S2 Re2 Re1 117.25(5) . 2_755
S4 Re2 Re1 57.50(4) 2_755 2_755
S3 Re2 Re1 117.11(5) . 2_755
S1 Re2 Re1 57.36(5) 2_755 2_755
Re1 Re2 Re1 89.935(15) . 2_755
C2 Re2 Re3 132.80(18) . 2_755
S2 Re2 Re3 117.90(5) . 2_755
S4 Re2 Re3 57.32(5) 2_755 2_755
S3 Re2 Re3 57.15(5) . 2_755
S1 Re2 Re3 117.34(5) 2_755 2_755
Re1 Re2 Re3 60.256(14) . 2_755
Re1 Re2 Re3 60.019(14) 2_755 2_755
C2 Re2 Re3 136.85(18) . .
S2 Re2 Re3 57.15(4) . .
S4 Re2 Re3 117.59(5) 2_755 .
S3 Re2 Re3 117.23(5) . .
S1 Re2 Re3 56.90(5) 2_755 .
Re1 Re2 Re3 59.936(14) . .
Re1 Re2 Re3 60.123(13) 2_755 .
Re3 Re2 Re3 90.353(15) 2_755 .
C3 Re3 S1 95.5(2) . 2_755
C3 Re3 S2 93.29(19) . .
S1 Re3 S2 89.35(7) 2_755 .
C3 Re3 S3 93.58(19) . 2_755
S1 Re3 S3 89.39(7) 2_755 2_755
S2 Re3 S3 173.11(6) . 2_755
C3 Re3 S4 91.3(2) . .
S1 Re3 S4 173.18(6) 2_755 .
S2 Re3 S4 90.52(7) . .
S3 Re3 S4 89.92(7) 2_755 .
C3 Re3 Re1 133.5(2) . .
S1 Re3 Re1 117.19(4) 2_755 .
S2 Re3 Re1 57.56(5) . .
S3 Re3 Re1 117.35(5) 2_755 .
S4 Re3 Re1 57.41(4) . .
C3 Re3 Re2 133.7(2) . 2_755
S1 Re3 Re2 117.10(5) 2_755 2_755
S2 Re3 Re2 117.41(5) . 2_755
S3 Re3 Re2 57.49(5) 2_755 2_755
S4 Re3 Re2 57.17(4) . 2_755
Re1 Re3 Re2 59.910(14) . 2_755
C3 Re3 Re1 136.9(2) . 2_755
S1 Re3 Re1 57.37(5) 2_755 2_755
S2 Re3 Re1 116.67(5) . 2_755
S3 Re3 Re1 57.24(4) 2_755 2_755
S4 Re3 Re1 116.88(5) . 2_755
Re1 Re3 Re1 89.581(15) . 2_755
Re2 Re3 Re1 59.751(14) 2_755 2_755
C3 Re3 Re2 136.6(2) . .
S1 Re3 Re2 57.48(4) 2_755 .
S2 Re3 Re2 57.00(4) . .
S3 Re3 Re2 116.91(4) 2_755 .
S4 Re3 Re2 117.11(4) . .
Re1 Re3 Re2 59.751(14) . .
Re2 Re3 Re2 89.646(15) 2_755 .
Re1 Re3 Re2 59.696(12) 2_755 .
Re3 S1 Re1 65.66(5) 2_755 .
Re3 S1 Re2 65.63(5) 2_755 2_755
Re1 S1 Re2 65.10(5) . 2_755
Re2 S2 Re3 65.85(5) . .
Re2 S2 Re1 65.25(5) . .
Re3 S2 Re1 65.32(5) . .
Re3 S3 Re1 65.65(5) 2_755 .
Re3 S3 Re2 65.36(5) 2_755 .
Re1 S3 Re2 65.13(4) . .
Re2 S4 Re3 65.51(5) 2_755 .
Re2 S4 Re1 65.32(4) 2_755 .
Re3 S4 Re1 65.34(5) . .
N3 C3 Re3 173.4(8) . .
N1 C1 Re1 171.8(9) . .
N2 C2 Re2 176.8(8) . .
C4 Re4 S7 93.2(2) . .
C4 Re4 S5 93.2(2) . .
S7 Re4 S5 173.61(7) . .
C4 Re4 S6 92.4(2) . .
S7 Re4 S6 89.85(6) . .
S5 Re4 S6 90.12(6) . .
C4 Re4 S8 94.4(2) . .
S7 Re4 S8 89.95(6) . .
S5 Re4 S8 89.32(6) . .
S6 Re4 S8 173.12(7) . .
C4 Re4 Re5 134.4(2) . 2_666
S7 Re4 Re5 117.40(5) . 2_666
S5 Re4 Re5 57.59(5) . 2_666
S6 Re4 Re5 57.35(5) . 2_666
S8 Re4 Re5 116.93(5) . 2_666
C4 Re4 Re6 134.5(2) . .
S7 Re4 Re6 57.65(5) . .
S5 Re4 Re6 117.32(5) . .
S6 Re4 Re6 57.29(5) . .
S8 Re4 Re6 117.18(5) . .
Re5 Re4 Re6 59.777(14) 2_666 .
C4 Re4 Re5 136.1(2) . .
S7 Re4 Re5 57.61(5) . .
S5 Re4 Re5 116.97(5) . .
S6 Re4 Re5 116.98(5) . .
S8 Re4 Re5 57.49(5) . .
Re5 Re4 Re5 89.533(15) 2_666 .
Re6 Re4 Re5 59.735(14) . .
C4 Re4 Re6 135.9(2) . 2_666
S7 Re4 Re6 117.30(5) . 2_666
S5 Re4 Re6 57.28(5) . 2_666
S6 Re4 Re6 117.04(5) . 2_666
S8 Re4 Re6 57.23(5) . 2_666
Re5 Re4 Re6 59.735(14) 2_666 2_666
Re6 Re4 Re6 89.575(16) . 2_666
Re5 Re4 Re6 59.722(13) . 2_666
C5 Re5 S6 92.6(2) . 2_666
C5 Re5 S7 94.1(2) . .
S6 Re5 S7 173.29(6) 2_666 .
C5 Re5 S5 92.3(2) . 2_666
S6 Re5 S5 89.60(7) 2_666 2_666
S7 Re5 S5 90.55(7) . 2_666
C5 Re5 S8 94.6(2) . .
S6 Re5 S8 89.89(7) 2_666 .
S7 Re5 S8 89.16(7) . .
S5 Re5 S8 173.09(6) 2_666 .
C5 Re5 Re6 134.54(19) . .
S6 Re5 Re6 117.35(5) 2_666 .
S7 Re5 Re6 57.53(5) . .
S5 Re5 Re6 57.25(5) 2_666 .
S8 Re5 Re6 117.19(5) . .
C5 Re5 Re6 135.38(19) . 2_666
S6 Re5 Re6 57.38(5) 2_666 2_666
S7 Re5 Re6 116.85(4) . 2_666
S5 Re5 Re6 117.01(5) 2_666 2_666
S8 Re5 Re6 57.28(5) . 2_666
Re6 Re5 Re6 90.042(17) . 2_666
C5 Re5 Re4 133.4(2) . 2_666
S6 Re5 Re4 57.20(5) 2_666 2_666
S7 Re5 Re4 117.67(5) . 2_666
S5 Re5 Re4 56.92(4) 2_666 2_666
S8 Re5 Re4 117.38(5) . 2_666
Re6 Re5 Re4 60.191(15) . 2_666
Re6 Re5 Re4 60.132(15) 2_666 2_666
C5 Re5 Re4 136.1(2) . .
S6 Re5 Re4 117.50(5) 2_666 .
S7 Re5 Re4 56.73(4) . .
S5 Re5 Re4 117.32(5) 2_666 .
S8 Re5 Re4 57.12(5) . .
Re6 Re5 Re4 60.110(14) . .
Re6 Re5 Re4 60.155(13) 2_666 .
Re4 Re5 Re4 90.467(16) 2_666 .
C6 Re6 S5 91.35(19) . 2_666
C6 Re6 S8 93.50(19) . 2_666
S5 Re6 S8 89.13(7) 2_666 2_666
C6 Re6 S6 95.11(19) . .
S5 Re6 S6 173.53(6) 2_666 .
S8 Re6 S6 90.16(7) 2_666 .
C6 Re6 S7 93.16(19) . .
S5 Re6 S7 90.77(7) 2_666 .
S8 Re6 S7 173.34(6) 2_666 .
S6 Re6 S7 89.20(7) . .
C6 Re6 Re5 133.41(18) . .
S5 Re6 Re5 57.63(5) 2_666 .
S8 Re6 Re5 117.25(5) 2_666 .
S6 Re6 Re5 117.31(5) . .
S7 Re6 Re5 57.49(5) . .
C6 Re6 Re5 136.61(18) . 2_666
S5 Re6 Re5 117.08(4) 2_666 2_666
S8 Re6 Re5 57.63(5) 2_666 2_666
S6 Re6 Re5 57.44(4) . 2_666
S7 Re6 Re5 116.79(5) . 2_666
Re5 Re6 Re5 89.956(16) . 2_666
C6 Re6 Re4 135.8(2) . .
S5 Re6 Re4 117.75(5) 2_666 .
S8 Re6 Re4 117.69(5) 2_666 .
S6 Re6 Re4 57.20(5) . .
S7 Re6 Re4 56.73(4) . .
Re5 Re6 Re4 60.155(14) . .
Re5 Re6 Re4 60.092(16) 2_666 .
C6 Re6 Re4 133.7(2) . 2_666
S5 Re6 Re4 56.99(4) 2_666 2_666
S8 Re6 Re4 57.21(5) 2_666 2_666
S6 Re6 Re4 117.53(4) . 2_666
S7 Re6 Re4 117.51(5) . 2_666
Re5 Re6 Re4 60.072(15) . 2_666
Re5 Re6 Re4 60.121(14) 2_666 2_666
Re4 Re6 Re4 90.424(15) . 2_666
Re4 S5 Re6 65.73(5) . 2_666
Re4 S5 Re5 65.48(5) . 2_666
Re6 S5 Re5 65.12(5) 2_666 2_666
Re4 S6 Re6 65.51(5) . .
Re4 S6 Re5 65.46(5) . 2_666
Re6 S6 Re5 65.19(5) . 2_666
Re4 S7 Re5 65.67(5) . .
Re4 S7 Re6 65.61(5) . .
Re5 S7 Re6 64.98(5) . .
Re4 S8 Re6 65.56(5) . 2_666
Re4 S8 Re5 65.39(5) . .
Re6 S8 Re5 65.08(5) 2_666 .
N4 C4 Re4 178.1(8) . .
N5 C5 Re5 177.9(7) . .
N6 C6 Re6 175.1(8) . .
C7 P1 C13 106.5(3) . .
C7 P1 C25 111.5(3) . .
C13 P1 C25 110.9(4) . .
C7 P1 C19 109.2(4) . .
C13 P1 C19 110.3(3) . .
C25 P1 C19 108.5(4) . .
C8 C7 C12 118.6(7) . .
C8 C7 P1 118.0(5) . .
C12 C7 P1 123.4(6) . .
C7 C8 C9 121.2(7) . .
C10 C9 C8 119.1(8) . .
C9 C10 C11 121.3(8) . .
C10 C11 C12 120.1(8) . .
C11 C12 C7 119.6(8) . .
C18 C13 C14 119.2(7) . .
C18 C13 P1 122.5(6) . .
C14 C13 P1 118.3(5) . .
C13 C14 C15 119.6(7) . .
C16 C15 C14 119.8(8) . .
C15 C16 C17 121.4(8) . .
C16 C17 C18 119.6(8) . .
C13 C18 C17 120.5(8) . .
C24 C19 C20 118.1(8) . .
C24 C19 P1 122.8(6) . .
C20 C19 P1 119.1(7) . .
C21 C20 C19 120.9(9) . .
C20 C21 C22 119.4(9) . .
C23 C22 C21 121.9(9) . .
C22 C23 C24 118.2(9) . .
C19 C24 C23 121.6(8) . .
C30 C25 C26 118.6(8) . .
C30 C25 P1 122.3(7) . .
C26 C25 P1 119.1(7) . .
C25 C26 C27 121.1(10) . .
C28 C27 C26 117.9(10) . .
C29 C28 C27 123.1(11) . .
C28 C29 C30 117.8(10) . .
C25 C30 C29 121.5(9) . .
C49 P2 C37 110.7(4) . .
C49 P2 C43 111.4(4) . .
C37 P2 C43 108.0(4) . .
C49 P2 C31 109.6(3) . .
C37 P2 C31 109.8(4) . .
C43 P2 C31 107.2(4) . .
C36 C31 C32 120.2(7) . .
C36 C31 P2 120.5(6) . .
C32 C31 P2 118.7(7) . .
C33 C32 C31 119.2(8) . .
C34 C33 C32 120.7(8) . .
C33 C34 C35 119.0(8) . .
C34 C35 C36 121.5(9) . .
C31 C36 C35 119.4(8) . .
C38 C37 C42 117.3(9) . .
C38 C37 P2 120.2(7) . .
C42 C37 P2 122.3(8) . .
C37 C38 C39 123.5(10) . .
C41 C40 C39 121.1(10) . .
C40 C39 C38 117.4(10) . .
C40 C41 C42 120.5(10) . .
C41 C42 C37 120.1(10) . .
C44 C43 C48 117.6(8) . .
C44 C43 P2 120.6(6) . .
C48 C43 P2 121.8(7) . .
C43 C44 C45 121.1(8) . .
C47 C46 C45 122.2(10) . .
C46 C45 C44 119.0(9) . .
C46 C47 C48 119.9(8) . .
C47 C48 C43 120.3(9) . .
C54 C49 C50 117.1(8) . .
C54 C49 P2 122.8(7) . .
C50 C49 P2 120.1(7) . .
C49 C50 C51 119.4(9) . .
C52 C51 C50 119.9(10) . .
C53 C52 C51 121.0(10) . .
C52 C53 C54 120.2(11) . .
C53 C54 C49 122.2(9) . .
C55 P3 C73 108.5(4) . .
C55 P3 C61 110.6(4) . .
C73 P3 C61 110.4(4) . .
C55 P3 C67 110.3(4) . .
C73 P3 C67 110.4(3) . .
C61 P3 C67 106.7(4) . .
C56 C55 C60 118.3(9) . .
C56 C55 P3 119.9(7) . .
C60 C55 P3 121.8(7) . .
C55 C56 C57 121.0(9) . .
C58 C57 C56 120.8(10) . .
C57 C58 C59 119.0(11) . .
C58 C59 C60 120.7(10) . .
C55 C60 C59 120.2(9) . .
C66 C61 C62 119.2(8) . .
C66 C61 P3 121.6(7) . .
C62 C61 P3 119.2(6) . .
C63 C62 C61 120.6(9) . .
C64 C63 C62 120.3(10) . .
C65 C64 C63 119.8(9) . .
C64 C65 C66 122.1(10) . .
C61 C66 C65 117.8(10) . .
C72 C67 C68 119.6(8) . .
C72 C67 P3 119.0(6) . .
C68 C67 P3 121.0(6) . .
C69 C68 C67 119.7(8) . .
C70 C69 C68 119.3(9) . .
C71 C70 C69 122.1(9) . .
C70 C71 C72 117.8(9) . .
C67 C72 C71 121.4(9) . .
C78 C73 C74 118.2(8) . .
C78 C73 P3 123.7(6) . .
C74 C73 P3 118.0(7) . .
C75 C74 C73 120.1(9) . .
C76 C75 C74 120.7(9) . .
C75 C76 C77 120.0(10) . .
C76 C77 C78 121.0(11) . .
C77 C78 C73 119.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.156(9) .
Re1 S3 2.4116(18) .
Re1 S4 2.4143(17) .
Re1 S1 2.4150(19) .
Re1 S2 2.419(2) .
Re1 Re2 2.5993(5) .
Re1 Re2 2.6013(5) 2_755
Re1 Re3 2.6042(5) .
Re1 Re3 2.6125(5) 2_755
Re2 C2 2.135(8) .
Re2 S2 2.4025(19) .
Re2 S4 2.4059(18) 2_755
Re2 S3 2.4173(19) .
Re2 S1 2.4197(19) 2_755
Re2 Re1 2.6013(5) 2_755
Re2 Re3 2.6056(6) 2_755
Re2 Re3 2.6141(5) .
Re3 C3 2.164(7) .
Re3 S1 2.404(2) 2_755
Re3 S2 2.4067(19) .
Re3 S3 2.4079(19) 2_755
Re3 S4 2.410(2) .
Re3 Re2 2.6056(6) 2_755
Re3 Re1 2.6125(5) 2_755
S1 Re3 2.404(2) 2_755
S1 Re2 2.4196(19) 2_755
S3 Re3 2.4080(19) 2_755
S4 Re2 2.4059(18) 2_755
C3 N3 1.066(7) .
C1 N1 1.053(9) .
C2 N2 1.083(8) .
Re4 C4 2.152(10) .
Re4 S7 2.3939(17) .
Re4 S5 2.4007(17) .
Re4 S6 2.4086(19) .
Re4 S8 2.4099(19) .
Re4 Re5 2.6067(6) 2_666
Re4 Re6 2.6077(5) .
Re4 Re5 2.6089(5) .
Re4 Re6 2.6097(5) 2_666
Re5 C5 2.116(8) .
Re5 S6 2.4128(19) 2_666
Re5 S7 2.418(2) .
Re5 S5 2.419(2) 2_666
Re5 S8 2.420(2) .
Re5 Re6 2.5978(5) .
Re5 Re6 2.5983(4) 2_666
Re5 Re4 2.6066(6) 2_666
Re6 C6 2.178(7) .
Re6 S5 2.408(2) 2_666
Re6 S8 2.410(2) 2_666
Re6 S6 2.411(2) .
Re6 S7 2.419(2) .
Re6 Re5 2.5984(4) 2_666
Re6 Re4 2.6098(5) 2_666
S5 Re6 2.4084(19) 2_666
S5 Re5 2.419(2) 2_666
S6 Re5 2.4128(19) 2_666
S8 Re6 2.410(2) 2_666
C4 N4 1.055(10) .
C5 N5 1.100(8) .
C6 N6 1.019(7) .
P1 C7 1.787(7) .
P1 C13 1.791(7) .
P1 C25 1.793(8) .
P1 C19 1.795(8) .
C7 C8 1.375(10) .
C7 C12 1.389(9) .
C8 C9 1.388(10) .
C9 C10 1.350(10) .
C10 C11 1.363(12) .
C11 C12 1.387(11) .
C13 C18 1.372(9) .
C13 C14 1.388(10) .
C14 C15 1.399(10) .
C15 C16 1.351(10) .
C16 C17 1.360(11) .
C17 C18 1.387(10) .
C19 C24 1.362(10) .
C19 C20 1.407(10) .
C20 C21 1.358(11) .
C21 C22 1.368(12) .
C22 C23 1.366(11) .
C23 C24 1.392(11) .
C25 C30 1.365(12) .
C25 C26 1.371(10) .
C26 C27 1.391(13) .
C27 C28 1.357(14) .
C28 C29 1.353(13) .
C29 C30 1.389(13) .
P2 C49 1.774(8) .
P2 C37 1.782(9) .
P2 C43 1.795(8) .
P2 C31 1.798(7) .
C31 C36 1.356(10) .
C31 C32 1.390(10) .
C32 C33 1.386(10) .
C33 C34 1.362(12) .
C34 C35 1.369(11) .
C35 C36 1.380(10) .
C37 C38 1.368(12) .
C37 C42 1.396(10) .
C38 C39 1.382(12) .
C40 C41 1.355(14) .
C40 C39 1.381(13) .
C41 C42 1.385(13) .
C43 C44 1.373(9) .
C43 C48 1.407(10) .
C44 C45 1.382(12) .
C46 C47 1.340(12) .
C46 C45 1.347(12) .
C47 C48 1.365(12) .
C49 C54 1.382(12) .
C49 C50 1.402(10) .
C50 C51 1.406(12) .
C51 C52 1.375(14) .
C52 C53 1.319(13) .
C53 C54 1.379(12) .
P3 C55 1.761(8) .
P3 C73 1.793(8) .
P3 C61 1.794(7) .
P3 C67 1.805(8) .
C55 C56 1.380(10) .
C55 C60 1.385(11) .
C56 C57 1.383(12) .
C57 C58 1.360(13) .
C58 C59 1.383(12) .
C59 C60 1.388(12) .
C61 C66 1.366(10) .
C61 C62 1.382(12) .
C62 C63 1.366(11) .
C63 C64 1.340(12) .
C64 C65 1.332(14) .
C65 C66 1.400(13) .
C67 C72 1.345(10) .
C67 C68 1.397(9) .
C68 C69 1.372(11) .
C69 C70 1.369(12) .
C70 C71 1.362(13) .
C71 C72 1.398(11) .
C73 C78 1.382(11) .
C73 C74 1.410(10) .
C74 C75 1.382(11) .
C75 C76 1.350(13) .
C76 C77 1.370(13) .
C77 C78 1.381(12) .
