#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:15:18 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114040.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_7114040
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                109.432(15)
_cell_angle_beta                 95.958(16)
_cell_angle_gamma                101.837(16)
_cell_formula_units_Z            1
_cell_length_a                   12.4955(17)
_cell_length_b                   13.0836(17)
_cell_length_c                   16.758(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     2484.4(7)
_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      250(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0760
_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            25526
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    7.564
_exptl_absorpt_correction_T_max  0.5627
_exptl_absorpt_correction_T_min  0.0465
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.985
_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          0.4236
_exptl_crystal_size_min          0.0770
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.00026(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   0.850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0273
_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)+(0.0099P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                6379
_reflns_number_total             9004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205241e.txt
_cod_data_source_block           s8250k
_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        2484.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114040
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 0.38170(2) 0.06421(2) 0.014204(15) 0.01927(8) Uani 1 1 d .
Re2 Re 0.46352(2) -0.06593(2) 0.078695(15) 0.01933(7) Uani 1 1 d .
Re3 Re 0.59021(2) 0.12472(2) 0.087894(15) 0.01909(7) Uani 1 1 d .
S1 S 0.27465(15) -0.11652(13) 0.00458(10) 0.0261(4) Uani 1 1 d .
S2 S 0.34081(16) 0.00409(14) -0.13995(10) 0.0257(4) Uani 1 1 d .
S3 S 0.50854(16) 0.23476(13) 0.02190(10) 0.0273(4) Uani 1 1 d .
S4 S 0.43988(16) 0.11214(13) 0.16619(9) 0.0257(4) Uani 1 1 d .
C1 C 0.2445(6) 0.1449(5) 0.0295(4) 0.0229(15) Uani 1 1 d .
C2 C 0.4254(6) -0.1396(5) 0.1722(4) 0.0230(15) Uani 1 1 d .
C3 C 0.6940(7) 0.2731(6) 0.1916(4) 0.0311(17) Uani 1 1 d .
N1 N 0.1792(6) 0.1866(5) 0.0378(4) 0.0390(16) Uani 1 1 d .
N2 N 0.4075(6) -0.1747(5) 0.2207(4) 0.0459(19) Uani 1 1 d .
N3 N 0.7450(6) 0.3486(5) 0.2439(4) 0.0414(17) Uani 1 1 d .
P1 P 0.00862(16) -0.27429(14) 0.20804(10) 0.0246(4) Uani 1 1 d .
C4 C -0.1407(6) -0.3187(5) 0.1815(4) 0.0241(16) Uani 1 1 d .
C5 C -0.2020(6) -0.2556(6) 0.1524(4) 0.0308(17) Uani 1 1 d .
H5 H -0.1661 -0.1864 0.1516 0.037 Uiso 1 1 calc R
C6 C -0.3163(6) -0.2961(6) 0.1247(4) 0.0343(18) Uani 1 1 d .
H6 H -0.3568 -0.2561 0.1026 0.041 Uiso 1 1 calc R
C7 C -0.3691(7) -0.3960(7) 0.1303(5) 0.041(2) Uani 1 1 d .
H7 H -0.4459 -0.4226 0.1126 0.050 Uiso 1 1 calc R
C8 C -0.3108(7) -0.4574(6) 0.1615(4) 0.039(2) Uani 1 1 d .
H8 H -0.3479 -0.5247 0.1651 0.047 Uiso 1 1 calc R
C9 C -0.1972(6) -0.4184(6) 0.1874(4) 0.0316(17) Uani 1 1 d .
H9 H -0.1577 -0.4593 0.2092 0.038 Uiso 1 1 calc R
C10 C 0.0532(6) -0.2717(5) 0.3138(4) 0.0257(16) Uani 1 1 d .
C11 C -0.0162(7) -0.2627(6) 0.3739(4) 0.0339(18) Uani 1 1 d .
H11 H -0.0895 -0.2610 0.3591 0.041 Uiso 1 1 calc R
C12 C 0.0238(7) -0.2563(6) 0.4557(4) 0.0368(19) Uani 1 1 d .
H12 H -0.0237 -0.2528 0.4952 0.044 Uiso 1 1 calc R
C13 C 0.1314(7) -0.2551(6) 0.4795(4) 0.040(2) Uani 1 1 d .
H13 H 0.1568 -0.2500 0.5352 0.048 Uiso 1 1 calc R
C14 C 0.2031(7) -0.2611(8) 0.4222(5) 0.051(2) Uani 1 1 d .
H14 H 0.2771 -0.2587 0.4393 0.061 Uiso 1 1 calc R
C15 C 0.1637(7) -0.2710(7) 0.3376(4) 0.044(2) Uani 1 1 d .
H15 H 0.2109 -0.2770 0.2978 0.053 Uiso 1 1 calc R
C16 C 0.0619(6) -0.1371(6) 0.2053(4) 0.0277(16) Uani 1 1 d .
C17 C 0.1394(7) -0.0556(6) 0.2741(4) 0.039(2) Uani 1 1 d .
H17 H 0.1579 -0.0690 0.3243 0.047 Uiso 1 1 calc R
C18 C 0.1892(8) 0.0459(7) 0.2679(5) 0.051(2) Uani 1 1 d .
H18 H 0.2412 0.1005 0.3138 0.061 Uiso 1 1 calc R
C19 C 0.1616(8) 0.0654(7) 0.1942(5) 0.049(2) Uani 1 1 d .
H19 H 0.1947 0.1337 0.1903 0.059 Uiso 1 1 calc R
C20 C 0.0847(7) -0.0156(6) 0.1251(5) 0.0371(19) Uani 1 1 d .
H20 H 0.0663 -0.0011 0.0754 0.044 Uiso 1 1 calc R
C21 C 0.0352(6) -0.1174(6) 0.1295(4) 0.0332(18) Uani 1 1 d .
H21 H -0.0152 -0.1722 0.0827 0.040 Uiso 1 1 calc R
C22 C 0.0724(6) -0.3697(6) 0.1356(4) 0.0254(16) Uani 1 1 d .
C23 C 0.1549(6) -0.3304(6) 0.0969(4) 0.0340(18) Uani 1 1 d .
H23 H 0.1749 -0.2546 0.1053 0.041 Uiso 1 1 calc R
C24 C 0.2083(7) -0.4023(7) 0.0460(4) 0.042(2) Uani 1 1 d .
H24 H 0.2630 -0.3748 0.0194 0.051 Uiso 1 1 calc R
C25 C 0.1812(7) -0.5142(7) 0.0341(4) 0.041(2) Uani 1 1 d .
H25 H 0.2179 -0.5624 0.0001 0.049 Uiso 1 1 calc R
C26 C 0.0985(7) -0.5548(6) 0.0734(5) 0.043(2) Uani 1 1 d .
H26 H 0.0798 -0.6305 0.0653 0.051 Uiso 1 1 calc R
C27 C 0.0438(7) -0.4842(6) 0.1241(4) 0.040(2) Uani 1 1 d .
H27 H -0.0113 -0.5119 0.1504 0.048 Uiso 1 1 calc R
P2 P 0.39894(16) 0.30822(14) 0.55755(10) 0.0245(4) Uani 1 1 d .
C28 C 0.4786(6) 0.2429(5) 0.4833(4) 0.0232(15) Uani 1 1 d .
C29 C 0.5574(6) 0.3083(6) 0.4554(4) 0.0335(18) Uani 1 1 d .
H29 H 0.5707 0.3860 0.4785 0.040 Uiso 1 1 calc R
C30 C 0.6161(7) 0.2602(7) 0.3943(4) 0.042(2) Uani 1 1 d .
H30 H 0.6673 0.3048 0.3753 0.051 Uiso 1 1 calc R
C31 C 0.5983(8) 0.1462(7) 0.3620(4) 0.046(2) Uani 1 1 d .
H31 H 0.6390 0.1139 0.3215 0.055 Uiso 1 1 calc R
C32 C 0.5212(8) 0.0780(7) 0.3881(5) 0.049(2) Uani 1 1 d .
H32 H 0.5081 0.0005 0.3645 0.059 Uiso 1 1 calc R
C33 C 0.4644(7) 0.1276(6) 0.4496(5) 0.040(2) Uani 1 1 d .
H33 H 0.4148 0.0824 0.4694 0.048 Uiso 1 1 calc R
C34 C 0.3088(7) 0.2004(5) 0.5809(4) 0.0326(18) Uani 1 1 d .
C35 C 0.3304(7) 0.1803(6) 0.6561(4) 0.0351(19) Uani 1 1 d .
H35 H 0.3909 0.2271 0.6989 0.042 Uiso 1 1 calc R
C36 C 0.2625(8) 0.0908(7) 0.6681(5) 0.049(2) Uani 1 1 d .
H36 H 0.2769 0.0767 0.7185 0.058 Uiso 1 1 calc R
C37 C 0.1716(8) 0.0217(7) 0.6028(6) 0.054(3) Uani 1 1 d .
H37 H 0.1247 -0.0377 0.6108 0.065 Uiso 1 1 calc R
C38 C 0.1505(7) 0.0398(7) 0.5284(5) 0.048(2) Uani 1 1 d .
H38 H 0.0914 -0.0087 0.4851 0.057 Uiso 1 1 calc R
C39 C 0.2169(7) 0.1302(6) 0.5168(5) 0.0390(19) Uani 1 1 d .
H39 H 0.2007 0.1444 0.4667 0.047 Uiso 1 1 calc R
C40 C 0.4937(6) 0.4096(5) 0.6537(4) 0.0254(16) Uani 1 1 d .
C41 C 0.4843(6) 0.5192(5) 0.6888(4) 0.0295(17) Uani 1 1 d .
H41 H 0.4309 0.5440 0.6627 0.035 Uiso 1 1 calc R
C42 C 0.5587(7) 0.5909(6) 0.7652(4) 0.042(2) Uani 1 1 d .
H42 H 0.5557 0.6651 0.7894 0.050 Uiso 1 1 calc R
C43 C 0.6351(7) 0.5535(6) 0.8043(4) 0.045(2) Uani 1 1 d .
H43 H 0.6832 0.6018 0.8552 0.055 Uiso 1 1 calc R
C44 C 0.6411(7) 0.4438(6) 0.7683(4) 0.041(2) Uani 1 1 d .
H44 H 0.6927 0.4181 0.7954 0.049 Uiso 1 1 calc R
C45 C 0.5709(6) 0.3722(5) 0.6924(4) 0.0328(18) Uani 1 1 d .
H45 H 0.5762 0.2988 0.6678 0.039 Uiso 1 1 calc R
C46 C 0.3134(6) 0.3737(5) 0.5089(4) 0.0272(16) Uani 1 1 d .
C47 C 0.3085(7) 0.3632(6) 0.4237(4) 0.0380(19) Uani 1 1 d .
H47 H 0.3550 0.3263 0.3918 0.046 Uiso 1 1 calc R
C48 C 0.2351(8) 0.4069(7) 0.3852(5) 0.055(3) Uani 1 1 d .
H48 H 0.2320 0.3991 0.3278 0.066 Uiso 1 1 calc R
C49 C 0.1676(8) 0.4614(7) 0.4323(7) 0.057(3) Uani 1 1 d .
H49 H 0.1172 0.4895 0.4063 0.068 Uiso 1 1 calc R
C50 C 0.1729(8) 0.4756(7) 0.5185(6) 0.053(2) Uani 1 1 d .
H50 H 0.1287 0.5158 0.5507 0.064 Uiso 1 1 calc R
C51 C 0.2438(7) 0.4301(6) 0.5562(5) 0.040(2) Uani 1 1 d .
H51 H 0.2453 0.4369 0.6134 0.048 Uiso 1 1 calc R
N4 N 0.9604(11) 0.1888(11) 0.3268(6) 0.119(5) Uani 1 1 d .
C52 C 0.9585(9) 0.2003(9) 0.2639(7) 0.068(3) Uani 1 1 d .
C53 C 0.9546(11) 0.2128(11) 0.1807(6) 0.092(4) Uani 1 1 d .
H53A H 0.9244 0.2750 0.1819 0.138 Uiso 1 1 calc R
H53B H 0.9084 0.1455 0.1368 0.138 Uiso 1 1 calc R
H53C H 1.0285 0.2261 0.1685 0.138 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 92.78(16) . .
C1 Re1 S4 94.18(16) . .
S2 Re1 S4 173.02(6) . .
C1 Re1 S1 95.67(18) . .
S2 Re1 S1 89.46(6) . .
S4 Re1 S1 89.39(6) . .
C1 Re1 S3 91.55(18) . .
S2 Re1 S3 90.25(6) . .
S4 Re1 S3 90.03(6) . .
S1 Re1 S3 172.78(6) . .
C1 Re1 Re3 134.01(15) . .
S2 Re1 Re3 117.37(5) . .
S4 Re1 Re3 57.38(5) . .
S1 Re1 Re3 116.98(5) . .
S3 Re1 Re3 57.05(5) . .
C1 Re1 Re2 133.02(18) . 2_655
S2 Re1 Re2 57.32(5) . 2_655
S4 Re1 Re2 117.42(5) . 2_655
S1 Re1 Re2 117.00(4) . 2_655
S3 Re1 Re2 57.20(4) . 2_655
Re3 Re1 Re2 60.102(15) . 2_655
C1 Re1 Re2 136.84(18) . .
S2 Re1 Re2 116.91(4) . .
S4 Re1 Re2 57.03(4) . .
S1 Re1 Re2 56.89(5) . .
S3 Re1 Re2 117.13(5) . .
Re3 Re1 Re2 60.128(17) . .
Re2 Re1 Re2 90.121(17) 2_655 .
C1 Re1 Re3 135.87(15) . 2_655
S2 Re1 Re3 57.03(4) . 2_655
S4 Re1 Re3 116.90(4) . 2_655
S1 Re1 Re3 56.97(4) . 2_655
S3 Re1 Re3 117.22(4) . 2_655
Re3 Re1 Re3 90.06(2) . 2_655
Re2 Re1 Re3 60.067(17) 2_655 2_655
Re2 Re1 Re3 59.911(15) . 2_655
C1 Re1 Re1 177.98(18) . 2_655
S2 Re1 Re1 86.50(5) . 2_655
S4 Re1 Re1 86.56(5) . 2_655
S1 Re1 Re1 86.21(5) . 2_655
S3 Re1 Re1 86.57(5) . 2_655
Re3 Re1 Re1 45.139(13) . 2_655
Re2 Re1 Re1 45.117(12) 2_655 2_655
Re2 Re1 Re1 45.004(12) . 2_655
Re3 Re1 Re1 44.920(16) 2_655 2_655
C2 Re2 S1 94.99(19) . .
C2 Re2 S4 92.91(17) . .
S1 Re2 S4 89.72(6) . .
C2 Re2 S2 92.37(19) . 2_655
S1 Re2 S2 172.65(6) . 2_655
S4 Re2 S2 89.83(6) . 2_655
C2 Re2 S3 93.96(17) . 2_655
S1 Re2 S3 89.42(6) . 2_655
S4 Re2 S3 173.13(6) . 2_655
S2 Re2 S3 90.15(6) 2_655 2_655
C2 Re2 Re1 134.35(19) . 2_655
S1 Re2 Re1 116.99(4) . 2_655
S4 Re2 Re1 117.30(5) . 2_655
S2 Re2 Re1 57.03(4) 2_655 2_655
S3 Re2 Re1 57.35(5) 2_655 2_655
C2 Re2 Re3 136.41(16) . 2_655
S1 Re2 Re3 57.15(4) . 2_655
S4 Re2 Re3 117.14(5) . 2_655
S2 Re2 Re3 116.85(5) 2_655 2_655
S3 Re2 Re3 57.01(5) 2_655 2_655
Re1 Re2 Re3 59.877(17) 2_655 2_655
C2 Re2 Re1 135.74(19) . .
S1 Re2 Re1 57.32(5) . .
S4 Re2 Re1 57.11(4) . .
S2 Re2 Re1 116.67(5) 2_655 .
S3 Re2 Re1 117.04(5) 2_655 .
Re1 Re2 Re1 89.879(17) 2_655 .
Re3 Re2 Re1 60.064(15) 2_655 .
C2 Re2 Re3 133.64(16) . .
S1 Re2 Re3 117.04(5) . .
S4 Re2 Re3 57.26(5) . .
S2 Re2 Re3 56.95(5) 2_655 .
S3 Re2 Re3 117.38(5) 2_655 .
Re1 Re2 Re3 60.083(16) 2_655 .
Re3 Re2 Re3 89.94(2) 2_655 .
Re1 Re2 Re3 59.766(16) . .
C2 Re2 Re2 178.44(17) . 2_655
S1 Re2 Re2 86.47(5) . 2_655
S4 Re2 Re2 86.54(5) . 2_655
S2 Re2 Re2 86.17(5) 2_655 2_655
S3 Re2 Re2 86.60(5) 2_655 2_655
Re1 Re2 Re2 44.996(12) 2_655 2_655
Re3 Re2 Re2 45.009(14) 2_655 2_655
Re1 Re2 Re2 44.884(11) . 2_655
Re3 Re2 Re2 44.930(14) . 2_655
C3 Re3 S2 94.3(2) . 2_655
C3 Re3 S3 92.3(2) . .
S2 Re3 S3 173.32(5) 2_655 .
C3 Re3 S1 94.3(2) . 2_655
S2 Re3 S1 89.65(6) 2_655 2_655
S3 Re3 S1 89.53(6) . 2_655
C3 Re3 S4 93.0(2) . .
S2 Re3 S4 89.81(6) 2_655 .
S3 Re3 S4 90.17(7) . .
S1 Re3 S4 172.74(5) 2_655 .
C3 Re3 Re1 133.88(19) . .
S2 Re3 Re1 117.30(5) 2_655 .
S3 Re3 Re1 57.49(5) . .
S1 Re3 Re1 117.00(4) 2_655 .
S4 Re3 Re1 57.14(4) . .
C3 Re3 Re2 134.9(2) . 2_655
S2 Re3 Re2 117.02(4) 2_655 2_655
S3 Re3 Re2 57.30(4) . 2_655
S1 Re3 Re2 57.02(4) 2_655 2_655
S4 Re3 Re2 117.11(4) . 2_655
Re1 Re3 Re2 60.021(19) . 2_655
C3 Re3 Re2 135.1(2) . .
S2 Re3 Re2 57.24(5) 2_655 .
S3 Re3 Re2 117.56(5) . .
S1 Re3 Re2 117.07(4) 2_655 .
S4 Re3 Re2 56.95(4) . .
Re1 Re3 Re2 60.105(17) . .
Re2 Re3 Re2 90.06(2) 2_655 .
C3 Re3 Re1 136.18(19) . 2_655
S2 Re3 Re1 57.03(4) 2_655 2_655
S3 Re3 Re1 117.29(4) . 2_655
S1 Re3 Re1 57.27(4) 2_655 2_655
S4 Re3 Re1 116.76(4) . 2_655
Re1 Re3 Re1 89.94(2) . 2_655
Re2 Re3 Re1 60.025(16) 2_655 2_655
Re2 Re3 Re1 59.850(16) . 2_655
C3 Re3 Re3 178.96(19) . 2_655
S2 Re3 Re3 86.45(4) 2_655 2_655
S3 Re3 Re3 86.88(4) . 2_655
S1 Re3 Re3 86.41(4) 2_655 2_655
S4 Re3 Re3 86.33(4) . 2_655
Re1 Re3 Re3 45.079(16) . 2_655
Re2 Re3 Re3 45.070(15) 2_655 2_655
Re2 Re3 Re3 44.991(14) . 2_655
Re1 Re3 Re3 44.861(13) 2_655 2_655
Re2 S1 Re3 65.83(5) . 2_655
Re2 S1 Re1 65.79(5) . .
Re3 S1 Re1 65.76(5) 2_655 .
Re1 S2 Re3 65.95(5) . 2_655
Re1 S2 Re2 65.65(5) . 2_655
Re3 S2 Re2 65.81(5) 2_655 2_655
Re3 S3 Re2 65.69(4) . 2_655
Re3 S3 Re1 65.46(5) . .
Re2 S3 Re1 65.45(4) 2_655 .
Re2 S4 Re1 65.87(4) . .
Re2 S4 Re3 65.79(4) . .
Re1 S4 Re3 65.48(4) . .
N1 C1 Re1 178.4(7) . .
N2 C2 Re2 178.5(6) . .
N3 C3 Re3 178.9(7) . .
C10 P1 C4 109.1(3) . .
C10 P1 C16 108.8(3) . .
C4 P1 C16 112.2(3) . .
C10 P1 C22 106.9(3) . .
C4 P1 C22 112.1(3) . .
C16 P1 C22 107.6(3) . .
C9 C4 C5 118.7(7) . .
C9 C4 P1 120.4(5) . .
C5 C4 P1 120.9(5) . .
C6 C5 C4 120.2(7) . .
C7 C6 C5 119.2(7) . .
C8 C7 C6 121.5(7) . .
C7 C8 C9 119.2(7) . .
C8 C9 C4 121.0(7) . .
C11 C10 C15 119.6(7) . .
C11 C10 P1 122.1(6) . .
C15 C10 P1 118.1(6) . .
C12 C11 C10 119.8(7) . .
C13 C12 C11 121.1(7) . .
C12 C13 C14 120.7(7) . .
C13 C14 C15 119.4(8) . .
C10 C15 C14 119.4(7) . .
C17 C16 C21 120.0(7) . .
C17 C16 P1 120.1(5) . .
C21 C16 P1 119.4(5) . .
C18 C17 C16 119.9(7) . .
C19 C18 C17 119.9(7) . .
C18 C19 C20 120.6(8) . .
C21 C20 C19 120.6(7) . .
C20 C21 C16 119.1(6) . .
C23 C22 C27 119.4(6) . .
C23 C22 P1 120.7(5) . .
C27 C22 P1 119.6(6) . .
C22 C23 C24 120.7(7) . .
C25 C24 C23 120.5(8) . .
C24 C25 C26 119.3(7) . .
C27 C26 C25 120.9(8) . .
C26 C27 C22 119.1(8) . .
C28 P2 C46 109.8(3) . .
C28 P2 C34 107.7(3) . .
C46 P2 C34 107.8(3) . .
C28 P2 C40 108.6(3) . .
C46 P2 C40 111.3(3) . .
C34 P2 C40 111.6(3) . .
C33 C28 C29 117.4(7) . .
C33 C28 P2 122.9(6) . .
C29 C28 P2 119.6(5) . .
C30 C29 C28 121.2(7) . .
C31 C30 C29 119.4(9) . .
C30 C31 C32 121.3(7) . .
C33 C32 C31 118.4(7) . .
C32 C33 C28 122.1(8) . .
C35 C34 C39 119.7(7) . .
C35 C34 P2 122.7(6) . .
C39 C34 P2 117.5(6) . .
C34 C35 C36 120.3(7) . .
C35 C36 C37 118.7(8) . .
C38 C37 C36 121.5(8) . .
C37 C38 C39 120.0(8) . .
C38 C39 C34 119.8(8) . .
C45 C40 C41 121.5(6) . .
C45 C40 P2 117.1(5) . .
C41 C40 P2 121.3(5) . .
C40 C41 C42 117.4(7) . .
C43 C42 C41 121.1(6) . .
C42 C43 C44 119.8(6) . .
C45 C44 C43 120.4(8) . .
C40 C45 C44 119.7(6) . .
C47 C46 C51 118.9(7) . .
C47 C46 P2 121.7(6) . .
C51 C46 P2 119.2(6) . .
C46 C47 C48 120.8(8) . .
C49 C48 C47 119.5(8) . .
C48 C49 C50 120.8(8) . .
C51 C50 C49 119.8(8) . .
C50 C51 C46 120.1(8) . .
N4 C52 C53 178.8(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.184(7) .
Re1 S2 2.4005(16) .
Re1 S4 2.4032(16) .
Re1 S1 2.4105(18) .
Re1 S3 2.4131(19) .
Re1 Re3 2.6030(7) .
Re1 Re2 2.6068(6) 2_655
Re1 Re2 2.6119(5) .
Re1 Re3 2.6129(6) 2_655
Re1 Re1 3.6863(8) 2_655
Re2 C2 2.141(7) .
Re2 S1 2.3988(19) .
Re2 S4 2.4010(15) .
Re2 S2 2.4085(19) 2_655
Re2 S3 2.4090(15) 2_655
Re2 Re1 2.6068(6) 2_655
Re2 Re3 2.6089(6) 2_655
Re2 Re3 2.6125(6) .
Re2 Re2 3.6941(7) 2_655
Re3 C3 2.173(7) .
Re3 S2 2.4005(18) 2_655
Re3 S3 2.4011(19) .
Re3 S1 2.4024(18) 2_655
Re3 S4 2.4095(19) .
Re3 Re2 2.6089(6) 2_655
Re3 Re1 2.6129(6) 2_655
Re3 Re3 3.6901(11) 2_655
S1 Re3 2.4025(18) 2_655
S2 Re3 2.4005(18) 2_655
S2 Re2 2.4085(19) 2_655
S3 Re2 2.4090(15) 2_655
C1 N1 1.067(9) .
C2 N2 1.078(9) .
C3 N3 1.096(8) .
P1 C10 1.789(7) .
P1 C4 1.796(7) .
P1 C16 1.799(7) .
P1 C22 1.807(6) .
C4 C9 1.390(10) .
C4 C5 1.398(9) .
C5 C6 1.387(10) .
C6 C7 1.376(11) .
C7 C8 1.374(11) .
C8 C9 1.375(10) .
C10 C11 1.387(10) .
C10 C15 1.395(10) .
C11 C12 1.378(10) .
C12 C13 1.358(11) .
C13 C14 1.374(12) .
C14 C15 1.407(10) .
C16 C17 1.390(9) .
C16 C21 1.399(10) .
C17 C18 1.389(11) .
C18 C19 1.367(11) .
C19 C20 1.386(11) .
C20 C21 1.378(10) .
C22 C23 1.375(10) .
C22 C27 1.409(10) .
C23 C24 1.378(10) .
C24 C25 1.375(12) .
C25 C26 1.390(12) .
C26 C27 1.378(10) .
P2 C28 1.780(7) .
P2 C46 1.789(8) .
P2 C34 1.794(8) .
P2 C40 1.816(6) .
C28 C33 1.389(9) .
C28 C29 1.392(10) .
C29 C30 1.378(10) .
C30 C31 1.367(11) .
C31 C32 1.382(12) .
C32 C33 1.372(10) .
C34 C35 1.384(10) .
C34 C39 1.404(10) .
C35 C36 1.384(11) .
C36 C37 1.403(12) .
C37 C38 1.354(12) .
C38 C39 1.381(11) .
C40 C45 1.366(10) .
C40 C41 1.392(9) .
C41 C42 1.407(10) .
C42 C43 1.362(11) .
C43 C44 1.381(10) .
C44 C45 1.379(9) .
C46 C47 1.382(10) .
C46 C51 1.395(10) .
C47 C48 1.387(12) .
C48 C49 1.361(13) .
C49 C50 1.387(13) .
C50 C51 1.374(12) .
N4 C52 1.112(13) .
C52 C53 1.454(15) .
