#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114034.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_7114034
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_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                92.538(13)
_cell_angle_beta                 108.475(13)
_cell_angle_gamma                100.220(13)
_cell_formula_units_Z            2
_cell_length_a                   13.8680(16)
_cell_length_b                   15.1960(16)
_cell_length_c                   19.842(2)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     3880.3(8)
_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      200(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi. incr. == 1.2'
_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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39108
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    9.645
_exptl_absorpt_correction_T_max  0.2744
_exptl_absorpt_correction_T_min  0.1592
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2386
_exptl_crystal_size_max          0.2310
_exptl_crystal_size_mid          0.1924
_exptl_crystal_size_min          0.1887
_refine_diff_density_max         2.731
_refine_diff_density_min         -2.622
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         14093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0347
_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)+(0.0388P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                10113
_reflns_number_total             14093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205241e.txt
_cod_data_source_block           sb250k
_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               7114034
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 0.87533(3) 0.01531(2) 0.007926(19) 0.02073(9) Uani 1 1 d .
Re2 Re 1.04222(3) 0.12251(2) 0.005071(19) 0.02079(9) Uani 1 1 d .
Re3 Re 1.05524(3) 0.00538(2) 0.098468(19) 0.02076(9) Uani 1 1 d .
S1 S 0.79452(18) -0.10394(16) -0.08908(13) 0.0277(5) Uani 1 1 d .
S2 S 0.97643(19) 0.13277(16) 0.10256(13) 0.0271(5) Uani 1 1 d .
S3 S 0.87187(18) 0.12119(16) -0.07889(12) 0.0260(5) Uani 1 1 d .
S4 S 0.89632(18) -0.09410(16) 0.09235(12) 0.0264(5) Uani 1 1 d .
C3 C 1.1128(8) 0.0069(7) 0.2126(6) 0.034(2) Uani 1 1 d .
C1 C 0.7374(8) 0.0361(7) 0.0252(5) 0.030(2) Uani 1 1 d .
C2 C 1.0881(7) 0.2636(7) 0.0086(5) 0.028(2) Uani 1 1 d .
N2 N 1.1159(8) 0.3389(6) 0.0101(5) 0.050(3) Uani 1 1 d .
N1 N 0.6666(7) 0.0498(7) 0.0367(5) 0.047(3) Uani 1 1 d .
N3 N 1.1359(8) 0.0059(8) 0.2711(5) 0.055(3) Uani 1 1 d .
Re4 Re 0.35914(3) 0.46497(2) 0.485794(19) 0.02149(9) Uani 1 1 d .
Re5 Re 0.48227(3) 0.43533(2) 0.415365(19) 0.02144(9) Uani 1 1 d .
Re6 Re 0.47560(3) 0.59923(2) 0.452750(19) 0.02184(9) Uani 1 1 d .
S5 S 0.40881(19) 0.43507(16) 0.60817(13) 0.0280(5) Uani 1 1 d .
S6 S 0.36482(19) 0.61959(17) 0.52173(13) 0.0296(6) Uani 1 1 d .
S7 S 0.33059(19) 0.49874(17) 0.36510(13) 0.0281(5) Uani 1 1 d .
S8 S 0.37655(19) 0.31606(16) 0.45251(13) 0.0285(5) Uani 1 1 d .
C4 C 0.1982(9) 0.4269(7) 0.4687(5) 0.035(3) Uani 1 1 d .
C5 C 0.4656(8) 0.3611(7) 0.3178(6) 0.034(2) Uani 1 1 d .
C6 C 0.4474(7) 0.7118(7) 0.3951(5) 0.030(2) Uani 1 1 d .
N6 N 0.4311(9) 0.7674(7) 0.3622(6) 0.058(3) Uani 1 1 d .
N4 N 0.1109(8) 0.4065(8) 0.4587(5) 0.056(3) Uani 1 1 d .
N5 N 0.4593(8) 0.3240(6) 0.2663(5) 0.044(2) Uani 1 1 d .
P1 P 0.9594(2) 0.43879(17) 0.18760(14) 0.0285(6) Uani 1 1 d .
C7 C 1.0506(7) 0.3676(6) 0.2201(5) 0.027(2) Uani 1 1 d .
C8 C 1.1150(8) 0.3548(7) 0.1802(6) 0.035(3) Uani 1 1 d .
H8 H 1.1103 0.3838 0.1394 0.042 Uiso 1 1 calc R
C9 C 1.1847(8) 0.3000(7) 0.2011(6) 0.041(3) Uani 1 1 d .
H9 H 1.2252 0.2900 0.1732 0.049 Uiso 1 1 calc R
C10 C 1.1953(9) 0.2599(7) 0.2620(7) 0.044(3) Uani 1 1 d .
H10 H 1.2451 0.2248 0.2768 0.053 Uiso 1 1 calc R
C11 C 1.1328(9) 0.2710(8) 0.3019(6) 0.048(3) Uani 1 1 d .
H11 H 1.1383 0.2414 0.3425 0.058 Uiso 1 1 calc R
C12 C 1.0622(9) 0.3257(7) 0.2818(6) 0.039(3) Uani 1 1 d .
H12 H 1.0218 0.3348 0.3100 0.047 Uiso 1 1 calc R
C13 C 0.8914(8) 0.4013(6) 0.0954(5) 0.030(2) Uani 1 1 d .
C14 C 0.8397(8) 0.3112(7) 0.0768(5) 0.031(2) Uani 1 1 d .
H14 H 0.8385 0.2736 0.1124 0.037 Uiso 1 1 calc R
C15 C 0.7904(8) 0.2783(7) 0.0059(6) 0.042(3) Uani 1 1 d .
H15 H 0.7540 0.2191 -0.0066 0.051 Uiso 1 1 calc R
C16 C 0.7961(9) 0.3349(8) -0.0468(6) 0.045(3) Uani 1 1 d .
H16 H 0.7645 0.3128 -0.0947 0.054 Uiso 1 1 calc R
C17 C 0.8470(10) 0.4219(9) -0.0288(6) 0.051(3) Uani 1 1 d .
H17 H 0.8487 0.4586 -0.0648 0.061 Uiso 1 1 calc R
C18 C 0.8961(8) 0.4570(7) 0.0415(6) 0.039(3) Uani 1 1 d .
H18 H 0.9317 0.5165 0.0530 0.047 Uiso 1 1 calc R
C19 C 1.0278(8) 0.5537(6) 0.1972(5) 0.028(2) Uani 1 1 d .
C20 C 0.9694(10) 0.6205(7) 0.1797(6) 0.046(3) Uani 1 1 d .
H20 H 0.8972 0.6064 0.1634 0.055 Uiso 1 1 calc R
C21 C 1.0229(12) 0.7084(9) 0.1875(7) 0.054(3) Uani 1 1 d .
H21 H 0.9854 0.7537 0.1755 0.065 Uiso 1 1 calc R
C22 C 1.1260(11) 0.7305(8) 0.2116(6) 0.051(3) Uani 1 1 d .
H22 H 1.1591 0.7903 0.2156 0.061 Uiso 1 1 calc R
C23 C 1.1838(10) 0.6653(8) 0.2305(6) 0.047(3) Uani 1 1 d .
H23 H 1.2558 0.6816 0.2483 0.056 Uiso 1 1 calc R
C24 C 1.1360(9) 0.5756(7) 0.2236(5) 0.034(2) Uani 1 1 d .
H24 H 1.1750 0.5314 0.2362 0.041 Uiso 1 1 calc R
C25 C 0.8694(9) 0.4329(7) 0.2367(6) 0.038(3) Uani 1 1 d .
C26 C 0.9097(10) 0.4547(8) 0.3107(6) 0.046(3) Uani 1 1 d .
H26 H 0.9810 0.4708 0.3339 0.055 Uiso 1 1 calc R
C27 C 0.8411(12) 0.4520(9) 0.3490(8) 0.062(4) Uani 1 1 d .
H27 H 0.8668 0.4667 0.3983 0.075 Uiso 1 1 calc R
C28 C 0.7385(13) 0.4284(10) 0.3158(9) 0.075(5) Uani 1 1 d .
H28 H 0.6944 0.4250 0.3429 0.090 Uiso 1 1 calc R
C29 C 0.6962(11) 0.4090(11) 0.2425(9) 0.080(5) Uani 1 1 d .
H29 H 0.6246 0.3953 0.2201 0.096 Uiso 1 1 calc R
C30 C 0.7641(9) 0.4105(9) 0.2024(7) 0.053(3) Uani 1 1 d .
H30 H 0.7378 0.3963 0.1531 0.064 Uiso 1 1 calc R
P2 P 0.5594(2) 0.75998(18) 0.13867(14) 0.0327(6) Uani 1 1 d .
C31 C 0.5661(8) 0.7637(7) 0.0503(6) 0.036(3) Uani 1 1 d .
C32 C 0.4819(9) 0.7805(8) -0.0037(6) 0.040(3) Uani 1 1 d .
H32 H 0.4277 0.7989 0.0073 0.048 Uiso 1 1 calc R
C33 C 0.4783(9) 0.7697(8) -0.0746(6) 0.044(3) Uani 1 1 d .
H33 H 0.4212 0.7796 -0.1112 0.052 Uiso 1 1 calc R
C34 C 0.5603(10) 0.7442(8) -0.0901(6) 0.045(3) Uani 1 1 d .
H34 H 0.5581 0.7368 -0.1373 0.054 Uiso 1 1 calc R
C35 C 0.6434(10) 0.7299(8) -0.0373(6) 0.046(3) Uani 1 1 d .
H35 H 0.6984 0.7136 -0.0487 0.055 Uiso 1 1 calc R
C36 C 0.6487(8) 0.7390(7) 0.0341(6) 0.038(3) Uani 1 1 d .
H36 H 0.7063 0.7288 0.0701 0.045 Uiso 1 1 calc R
C37 C 0.6877(8) 0.7692(7) 0.2016(5) 0.035(3) Uani 1 1 d .
C38 C 0.7586(9) 0.8516(8) 0.2170(6) 0.047(3) Uani 1 1 d .
H38 H 0.7380 0.9022 0.1969 0.057 Uiso 1 1 calc R
C40 C 0.8902(11) 0.7852(11) 0.2941(7) 0.064(4) Uani 1 1 d .
H40 H 0.9578 0.7906 0.3249 0.077 Uiso 1 1 calc R
C39 C 0.8584(10) 0.8575(10) 0.2618(7) 0.058(3) Uani 1 1 d .
H39 H 0.9054 0.9120 0.2704 0.069 Uiso 1 1 calc R
C41 C 0.8195(12) 0.7025(12) 0.2800(7) 0.070(4) Uani 1 1 d .
H41 H 0.8407 0.6530 0.3018 0.084 Uiso 1 1 calc R
C42 C 0.7182(11) 0.6937(9) 0.2339(7) 0.058(4) Uani 1 1 d .
H42 H 0.6717 0.6389 0.2246 0.070 Uiso 1 1 calc R
C43 C 0.4824(8) 0.6515(7) 0.1403(6) 0.037(3) Uani 1 1 d .
C44 C 0.4403(10) 0.5926(8) 0.0794(6) 0.048(3) Uani 1 1 d .
H44 H 0.4487 0.6099 0.0369 0.058 Uiso 1 1 calc R
C46 C 0.3696(12) 0.4831(9) 0.1424(8) 0.064(4) Uani 1 1 d .
H46 H 0.3297 0.4271 0.1426 0.077 Uiso 1 1 calc R
C45 C 0.3851(12) 0.5072(8) 0.0804(8) 0.068(4) Uani 1 1 d .
H45 H 0.3589 0.4667 0.0393 0.081 Uiso 1 1 calc R
C47 C 0.4117(11) 0.5398(9) 0.2033(8) 0.059(4) Uani 1 1 d .
H47 H 0.4024 0.5213 0.2452 0.071 Uiso 1 1 calc R
C48 C 0.4681(10) 0.6245(8) 0.2044(6) 0.050(3) Uani 1 1 d .
H48 H 0.4964 0.6632 0.2465 0.060 Uiso 1 1 calc R
C49 C 0.4998(8) 0.8499(7) 0.1574(6) 0.034(2) Uani 1 1 d .
C50 C 0.5093(10) 0.9274(7) 0.1253(6) 0.047(3) Uani 1 1 d .
H50 H 0.5476 0.9344 0.0943 0.056 Uiso 1 1 calc R
C51 C 0.4611(11) 0.9958(8) 0.1397(7) 0.058(4) Uani 1 1 d .
H51 H 0.4637 1.0472 0.1159 0.069 Uiso 1 1 calc R
C52 C 0.4099(11) 0.9877(10) 0.1885(7) 0.063(4) Uani 1 1 d .
H52 H 0.3813 1.0349 0.1998 0.075 Uiso 1 1 calc R
C53 C 0.4007(11) 0.9111(10) 0.2207(8) 0.065(4) Uani 1 1 d .
H53 H 0.3642 0.9055 0.2528 0.078 Uiso 1 1 calc R
C54 C 0.4452(10) 0.8418(8) 0.2060(7) 0.055(3) Uani 1 1 d .
H54 H 0.4390 0.7896 0.2283 0.066 Uiso 1 1 calc R
P3 P 0.2606(2) 0.91331(18) 0.57663(14) 0.0315(6) Uani 1 1 d .
C55 C 0.3970(8) 0.9254(7) 0.5957(5) 0.033(2) Uani 1 1 d .
C56 C 0.4431(9) 0.8533(7) 0.6166(6) 0.043(3) Uani 1 1 d .
H56 H 0.4036 0.7986 0.6203 0.052 Uiso 1 1 calc R
C57 C 0.5506(9) 0.8641(8) 0.6321(7) 0.048(3) Uani 1 1 d .
H57 H 0.5820 0.8160 0.6472 0.058 Uiso 1 1 calc R
C58 C 0.6103(10) 0.9416(9) 0.6260(7) 0.055(3) Uani 1 1 d .
H58 H 0.6813 0.9466 0.6354 0.065 Uiso 1 1 calc R
C59 C 0.5632(10) 1.0135(9) 0.6054(8) 0.062(4) Uani 1 1 d .
H59 H 0.6037 1.0675 0.6015 0.074 Uiso 1 1 calc R
C60 C 0.4586(9) 1.0074(7) 0.5905(6) 0.043(3) Uani 1 1 d .
H60 H 0.4286 1.0568 0.5771 0.051 Uiso 1 1 calc R
C61 C 0.2277(8) 0.9019(7) 0.6569(5) 0.034(2) Uani 1 1 d .
C62 C 0.1261(9) 0.9067(8) 0.6541(6) 0.048(3) Uani 1 1 d .
H62 H 0.0766 0.9135 0.6113 0.057 Uiso 1 1 calc R
C63 C 0.1012(9) 0.9013(9) 0.7162(6) 0.051(3) Uani 1 1 d .
H63 H 0.0342 0.9038 0.7152 0.061 Uiso 1 1 calc R
C64 C 0.1739(10) 0.8923(9) 0.7785(6) 0.056(3) Uani 1 1 d .
H64 H 0.1552 0.8863 0.8194 0.067 Uiso 1 1 calc R
C65 C 0.2751(11) 0.8919(11) 0.7826(7) 0.071(5) Uani 1 1 d .
H65 H 0.3256 0.8905 0.8263 0.085 Uiso 1 1 calc R
C66 C 0.2999(10) 0.8938(9) 0.7206(6) 0.055(4) Uani 1 1 d .
H66 H 0.3666 0.8895 0.7221 0.065 Uiso 1 1 calc R
C67 C 0.2197(8) 1.0123(7) 0.5398(5) 0.034(2) Uani 1 1 d .
C68 C 0.1764(8) 1.0141(8) 0.4675(6) 0.039(3) Uani 1 1 d .
H68 H 0.1640 0.9626 0.4364 0.047 Uiso 1 1 calc R
C69 C 0.1513(10) 1.0924(9) 0.4412(6) 0.052(3) Uani 1 1 d .
H69 H 0.1214 1.0937 0.3922 0.063 Uiso 1 1 calc R
C70 C 0.1703(10) 1.1688(9) 0.4871(7) 0.056(4) Uani 1 1 d .
H70 H 0.1538 1.2217 0.4691 0.067 Uiso 1 1 calc R
C71 C 0.2129(13) 1.1672(9) 0.5587(8) 0.074(5) Uani 1 1 d .
H71 H 0.2249 1.2189 0.5894 0.089 Uiso 1 1 calc R
C72 C 0.2389(12) 1.0890(9) 0.5863(7) 0.064(4) Uani 1 1 d .
H72 H 0.2687 1.0882 0.6353 0.077 Uiso 1 1 calc R
C73 C 0.1985(8) 0.8161(7) 0.5138(5) 0.030(2) Uani 1 1 d .
C74 C 0.2354(9) 0.8020(8) 0.4583(6) 0.043(3) Uani 1 1 d .
H74 H 0.2923 0.8427 0.4556 0.052 Uiso 1 1 calc R
C75 C 0.1915(10) 0.7308(9) 0.4077(6) 0.051(3) Uani 1 1 d .
H75 H 0.2182 0.7228 0.3708 0.061 Uiso 1 1 calc R
C76 C 0.1064(10) 0.6697(9) 0.4112(7) 0.057(3) Uani 1 1 d .
H76 H 0.0748 0.6214 0.3760 0.069 Uiso 1 1 calc R
C77 C 0.0689(11) 0.6808(10) 0.4665(8) 0.071(4) Uani 1 1 d .
H77 H 0.0127 0.6393 0.4694 0.085 Uiso 1 1 calc R
C78 C 0.1144(9) 0.7529(8) 0.5174(7) 0.050(3) Uani 1 1 d .
H78 H 0.0890 0.7599 0.5550 0.060 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 S4 91.2(2) . .
C1 Re1 S3 95.4(2) . .
S4 Re1 S3 173.42(7) . .
C1 Re1 S2 90.2(3) . .
S4 Re1 S2 90.04(8) . .
S3 Re1 S2 90.19(8) . .
C1 Re1 S1 97.1(3) . .
S4 Re1 S1 90.10(8) . .
S3 Re1 S1 88.85(8) . .
S2 Re1 S1 172.76(7) . .
C1 Re1 Re2 135.9(3) . 2_755
S4 Re1 Re2 57.17(5) . 2_755
S3 Re1 Re2 117.10(5) . 2_755
S2 Re1 Re2 116.85(6) . 2_755
S1 Re1 Re2 57.58(6) . 2_755
C1 Re1 Re2 133.8(3) . .
S4 Re1 Re2 117.45(6) . .
S3 Re1 Re2 57.59(6) . .
S2 Re1 Re2 56.94(5) . .
S1 Re1 Re2 116.86(6) . .
Re2 Re1 Re2 89.982(18) 2_755 .
C1 Re1 Re3 130.7(3) . .
S4 Re1 Re3 57.26(6) . .
S3 Re1 Re3 117.79(6) . .
S2 Re1 Re3 56.87(6) . .
S1 Re1 Re3 117.57(6) . .
Re2 Re1 Re3 60.038(19) 2_755 .
Re2 Re1 Re3 60.241(18) . .
C1 Re1 Re3 138.9(3) . 2_755
S4 Re1 Re3 117.36(5) . 2_755
S3 Re1 Re3 56.91(5) . 2_755
S2 Re1 Re3 116.82(5) . 2_755
S1 Re1 Re3 56.96(5) . 2_755
Re2 Re1 Re3 60.216(16) 2_755 2_755
Re2 Re1 Re3 59.930(19) . 2_755
Re3 Re1 Re3 90.386(18) . 2_755
C2 Re2 S2 93.8(3) . .
C2 Re2 S4 92.7(3) . 2_755
S2 Re2 S4 173.50(8) . 2_755
C2 Re2 S3 92.4(3) . .
S2 Re2 S3 90.28(8) . .
S4 Re2 S3 89.93(8) 2_755 .
C2 Re2 S1 94.7(3) . 2_755
S2 Re2 S1 88.88(8) . 2_755
S4 Re2 S1 90.10(8) 2_755 2_755
S3 Re2 S1 172.87(8) . 2_755
C2 Re2 Re1 135.5(2) . 2_755
S2 Re2 Re1 117.08(6) . 2_755
S4 Re2 Re1 57.28(5) 2_755 2_755
S3 Re2 Re1 116.97(6) . 2_755
S1 Re2 Re1 57.48(6) 2_755 2_755
C2 Re2 Re1 134.5(2) . .
S2 Re2 Re1 57.58(6) . .
S4 Re2 Re1 117.51(6) 2_755 .
S3 Re2 Re1 57.10(6) . .
S1 Re2 Re1 116.85(6) 2_755 .
Re1 Re2 Re1 90.018(18) 2_755 .
C2 Re2 Re3 133.5(3) . 2_755
S2 Re2 Re3 117.76(7) . 2_755
S4 Re2 Re3 57.34(6) 2_755 2_755
S3 Re2 Re3 56.88(6) . 2_755
S1 Re2 Re3 117.57(6) 2_755 2_755
Re1 Re2 Re3 60.139(17) 2_755 2_755
Re1 Re2 Re3 60.226(18) . 2_755
C2 Re2 Re3 136.1(3) . .
S2 Re2 Re3 56.96(6) . .
S4 Re2 Re3 117.40(6) 2_755 .
S3 Re2 Re3 117.03(6) . .
S1 Re2 Re3 56.91(6) 2_755 .
Re1 Re2 Re3 60.147(15) 2_755 .
Re1 Re2 Re3 59.973(18) . .
Re3 Re2 Re3 90.402(19) 2_755 .
C3 Re3 S2 93.8(2) . .
C3 Re3 S3 93.1(2) . 2_755
S2 Re3 S3 172.98(8) . 2_755
C3 Re3 S1 96.0(3) . 2_755
S2 Re3 S1 89.26(8) . 2_755
S3 Re3 S1 89.34(8) 2_755 2_755
C3 Re3 S4 90.9(3) . .
S2 Re3 S4 90.33(8) . .
S3 Re3 S4 90.23(8) 2_755 .
S1 Re3 S4 173.06(8) 2_755 .
C3 Re3 Re2 133.0(3) . 2_755
S2 Re3 Re2 117.26(7) . 2_755
S3 Re3 Re2 57.64(6) 2_755 2_755
S1 Re3 Re2 117.28(6) 2_755 2_755
S4 Re3 Re2 57.04(6) . 2_755
C3 Re3 Re1 133.3(2) . .
S2 Re3 Re1 57.50(6) . .
S3 Re3 Re1 117.41(6) 2_755 .
S1 Re3 Re1 117.27(6) 2_755 .
S4 Re3 Re1 57.07(6) . .
Re2 Re3 Re1 59.822(19) 2_755 .
C3 Re3 Re1 137.0(2) . 2_755
S2 Re3 Re1 116.56(6) . 2_755
S3 Re3 Re1 57.18(5) 2_755 2_755
S1 Re3 Re1 57.47(6) 2_755 2_755
S4 Re3 Re1 116.83(6) . 2_755
Re2 Re3 Re1 59.842(17) 2_755 2_755
Re1 Re3 Re1 89.614(18) . 2_755
C3 Re3 Re2 137.4(3) . .
S2 Re3 Re2 56.95(5) . .
S3 Re3 Re2 116.79(6) 2_755 .
S1 Re3 Re2 57.51(6) 2_755 .
S4 Re3 Re2 116.81(6) . .
Re2 Re3 Re2 89.595(19) 2_755 .
Re1 Re3 Re2 59.786(17) . .
Re1 Re3 Re2 59.635(15) 2_755 .
Re3 S1 Re1 65.56(7) 2_755 .
Re3 S1 Re2 65.58(6) 2_755 2_755
Re1 S1 Re2 64.94(7) . 2_755
Re2 S2 Re3 66.09(5) . .
Re2 S2 Re1 65.49(6) . .
Re3 S2 Re1 65.62(6) . .
Re3 S3 Re1 65.91(6) 2_755 .
Re3 S3 Re2 65.48(6) 2_755 .
Re1 S3 Re2 65.31(6) . .
Re2 S4 Re1 65.55(6) 2_755 .
Re2 S4 Re3 65.63(6) 2_755 .
Re1 S4 Re3 65.66(6) . .
N3 C3 Re3 175.4(10) . .
N1 C1 Re1 177.1(10) . .
N2 C2 Re2 177.6(9) . .
C4 Re4 S5 94.1(3) . .
C4 Re4 S7 92.6(3) . .
S5 Re4 S7 173.32(8) . .
C4 Re4 S8 94.2(3) . .
S5 Re4 S8 89.25(8) . .
S7 Re4 S8 89.81(8) . .
C4 Re4 S6 93.1(3) . .
S5 Re4 S6 90.17(8) . .
S7 Re4 S6 89.93(8) . .
S8 Re4 S6 172.77(8) . .
C4 Re4 Re5 135.4(3) . 2_666
S5 Re4 Re5 57.67(6) . 2_666
S7 Re4 Re5 117.18(7) . 2_666
S8 Re4 Re5 116.77(7) . 2_666
S6 Re4 Re5 57.22(6) . 2_666
C4 Re4 Re5 135.4(3) . .
S5 Re4 Re5 116.75(5) . .
S7 Re4 Re5 57.49(5) . .
S8 Re4 Re5 57.47(5) . .
S6 Re4 Re5 116.69(6) . .
Re5 Re4 Re5 89.201(19) 2_666 .
C4 Re4 Re6 136.2(3) . 2_666
S5 Re4 Re6 57.18(5) . 2_666
S7 Re4 Re6 117.05(6) . 2_666
S8 Re4 Re6 57.23(6) . 2_666
S6 Re4 Re6 116.76(7) . 2_666
Re5 Re4 Re6 59.584(17) 2_666 2_666
Re5 Re4 Re6 59.594(15) . 2_666
C4 Re4 Re6 134.4(3) . .
S5 Re4 Re6 117.21(7) . .
S7 Re4 Re6 57.63(7) . .
S8 Re4 Re6 117.01(6) . .
S6 Re4 Re6 57.16(5) . .
Re5 Re4 Re6 59.592(18) 2_666 .
Re5 Re4 Re6 59.575(15) . .
Re6 Re4 Re6 89.369(19) 2_666 .
C5 Re5 S6 92.1(3) . 2_666
C5 Re5 S7 94.3(3) . .
S6 Re5 S7 173.55(8) 2_666 .
C5 Re5 S8 94.2(3) . .
S6 Re5 S8 90.00(8) 2_666 .
S7 Re5 S8 89.09(8) . .
C5 Re5 S5 92.7(3) . 2_666
S6 Re5 S5 89.51(8) 2_666 2_666
S7 Re5 S5 90.63(8) . 2_666
S8 Re5 S5 173.06(8) . 2_666
C5 Re5 Re6 135.0(3) . .
S6 Re5 Re6 117.39(7) 2_666 .
S7 Re5 Re6 57.69(7) . .
S8 Re5 Re6 117.26(6) . .
S5 Re5 Re6 57.16(5) 2_666 .
C5 Re5 Re6 134.8(3) . 2_666
S6 Re5 Re6 57.40(5) 2_666 2_666
S7 Re5 Re6 117.06(6) . 2_666
S8 Re5 Re6 57.34(6) . 2_666
S5 Re5 Re6 116.94(6) 2_666 2_666
Re6 Re5 Re6 90.17(2) . 2_666
C5 Re5 Re4 133.2(3) . 2_666
S6 Re5 Re4 57.16(6) 2_666 2_666
S7 Re5 Re4 117.93(7) . 2_666
S8 Re5 Re4 117.59(7) . 2_666
S5 Re5 Re4 56.71(6) 2_666 2_666
Re6 Re5 Re4 60.281(19) . 2_666
Re6 Re5 Re4 60.282(18) 2_666 2_666
C5 Re5 Re4 136.0(3) . .
S6 Re5 Re4 117.64(6) 2_666 .
S7 Re5 Re4 56.82(5) . .
S8 Re5 Re4 57.01(5) . .
S5 Re5 Re4 117.40(5) 2_666 .
Re6 Re5 Re4 60.286(17) . .
Re6 Re5 Re4 60.268(16) 2_666 .
Re4 Re5 Re4 90.799(19) 2_666 .
C6 Re6 S5 91.8(2) . 2_666
C6 Re6 S6 94.8(2) . .
S5 Re6 S6 173.42(8) 2_666 .
C6 Re6 S8 94.3(3) . 2_666
S5 Re6 S8 88.91(8) 2_666 2_666
S6 Re6 S8 90.18(8) . 2_666
C6 Re6 S7 92.5(3) . .
S5 Re6 S7 90.85(8) 2_666 .
S6 Re6 S7 89.28(9) . .
S8 Re6 S7 173.22(8) 2_666 .
C6 Re6 Re5 133.3(3) . .
S5 Re6 Re5 57.77(6) 2_666 .
S6 Re6 Re5 117.19(6) . .
S8 Re6 Re5 117.15(6) 2_666 .
S7 Re6 Re5 57.42(6) . .
C6 Re6 Re5 136.9(3) . 2_666
S5 Re6 Re5 116.94(6) 2_666 2_666
S6 Re6 Re5 57.40(6) . 2_666
S8 Re6 Re5 57.62(6) 2_666 2_666
S7 Re6 Re5 116.77(6) . 2_666
Re5 Re6 Re5 89.83(2) . 2_666
C6 Re6 Re4 134.4(3) . 2_666
S5 Re6 Re4 56.83(6) 2_666 2_666
S6 Re6 Re4 117.51(6) . 2_666
S8 Re6 Re4 57.05(6) 2_666 2_666
S7 Re6 Re4 117.51(6) . 2_666
Re5 Re6 Re4 60.14(2) . 2_666
Re5 Re6 Re4 60.137(17) 2_666 2_666
C6 Re6 Re4 134.9(3) . .
S5 Re6 Re4 117.87(6) 2_666 .
S6 Re6 Re4 57.10(6) . .
S8 Re6 Re4 117.72(6) 2_666 .
S7 Re6 Re4 56.68(6) . .
Re5 Re6 Re4 60.139(15) . .
Re5 Re6 Re4 60.13(2) 2_666 .
Re4 Re6 Re4 90.631(19) 2_666 .
Re4 S5 Re6 65.99(6) . 2_666
Re4 S5 Re5 65.63(6) . 2_666
Re6 S5 Re5 65.07(6) 2_666 2_666
Re4 S6 Re6 65.74(6) . .
Re4 S6 Re5 65.62(6) . 2_666
Re6 S6 Re5 65.20(6) . 2_666
Re4 S7 Re5 65.70(6) . .
Re4 S7 Re6 65.69(7) . .
Re5 S7 Re6 64.89(6) . .
Re4 S8 Re6 65.73(7) . 2_666
Re4 S8 Re5 65.51(6) . .
Re6 S8 Re5 65.03(7) 2_666 .
N4 C4 Re4 179.2(9) . .
N5 C5 Re5 177.9(10) . .
N6 C6 Re6 176.5(10) . .
C13 P1 C7 107.4(4) . .
C13 P1 C19 109.9(4) . .
C7 P1 C19 109.6(5) . .
C13 P1 C25 110.2(5) . .
C7 P1 C25 111.0(4) . .
C19 P1 C25 108.7(5) . .
C12 C7 C8 118.1(9) . .
C12 C7 P1 124.6(7) . .
C8 C7 P1 117.3(7) . .
C9 C8 C7 120.3(9) . .
C10 C9 C8 120.6(10) . .
C9 C10 C11 120.2(9) . .
C10 C11 C12 120.1(10) . .
C11 C12 C7 120.6(10) . .
C14 C13 C18 119.7(10) . .
C14 C13 P1 118.2(7) . .
C18 C13 P1 121.8(8) . .
C15 C14 C13 120.1(9) . .
C14 C15 C16 119.1(10) . .
C17 C16 C15 120.7(11) . .
C16 C17 C18 121.6(11) . .
C17 C18 C13 118.7(11) . .
C24 C19 C20 120.9(10) . .
C24 C19 P1 121.0(7) . .
C20 C19 P1 118.1(8) . .
C21 C20 C19 117.5(12) . .
C22 C21 C20 122.5(11) . .
C21 C22 C23 120.2(12) . .
C22 C23 C24 120.8(12) . .
C23 C24 C19 118.1(10) . .
C30 C25 C26 120.7(10) . .
C30 C25 P1 121.2(9) . .
C26 C25 P1 118.1(9) . .
C27 C26 C25 118.7(12) . .
C28 C27 C26 120.8(13) . .
C27 C28 C29 121.9(12) . .
C28 C29 C30 118.4(13) . .
C25 C30 C29 119.5(12) . .
C31 P2 C37 109.6(5) . .
C31 P2 C49 108.7(5) . .
C37 P2 C49 111.5(5) . .
C31 P2 C43 106.8(5) . .
C37 P2 C43 108.9(5) . .
C49 P2 C43 111.3(5) . .
C32 C31 C36 120.0(9) . .
C32 C31 P2 119.0(7) . .
C36 C31 P2 120.5(8) . .
C31 C32 C33 120.0(9) . .
C34 C33 C32 119.4(10) . .
C35 C34 C33 120.6(10) . .
C34 C35 C36 121.3(10) . .
C31 C36 C35 118.6(11) . .
C38 C37 C42 119.8(11) . .
C38 C37 P2 119.9(8) . .
C42 C37 P2 120.3(9) . .
C39 C38 C37 120.0(11) . .
C39 C40 C41 119.2(12) . .
C40 C39 C38 121.5(13) . .
C42 C41 C40 120.9(13) . .
C41 C42 C37 118.7(14) . .
C44 C43 C48 119.0(10) . .
C44 C43 P2 119.9(7) . .
C48 C43 P2 121.1(9) . .
C43 C44 C45 120.7(11) . .
C47 C46 C45 120.7(12) . .
C46 C45 C44 119.5(13) . .
C46 C47 C48 121.2(11) . .
C47 C48 C43 118.8(12) . .
C50 C49 C54 119.5(10) . .
C50 C49 P2 120.3(8) . .
C54 C49 P2 120.2(8) . .
C49 C50 C51 119.4(11) . .
C52 C51 C50 120.3(11) . .
C53 C52 C51 120.4(11) . .
C52 C53 C54 120.3(12) . .
C53 C54 C49 120.0(12) . .
C55 P3 C73 107.6(5) . .
C55 P3 C61 110.6(5) . .
C73 P3 C61 110.7(5) . .
C55 P3 C67 109.5(5) . .
C73 P3 C67 110.6(5) . .
C61 P3 C67 107.8(4) . .
C56 C55 C60 119.6(10) . .
C56 C55 P3 119.3(8) . .
C60 C55 P3 121.1(8) . .
C55 C56 C57 118.6(11) . .
C58 C57 C56 122.6(11) . .
C57 C58 C59 118.2(12) . .
C60 C59 C58 121.9(12) . .
C59 C60 C55 119.1(11) . .
C66 C61 C62 119.8(9) . .
C66 C61 P3 121.8(8) . .
C62 C61 P3 118.3(8) . .
C63 C62 C61 118.7(11) . .
C64 C63 C62 120.4(11) . .
C63 C64 C65 121.4(10) . .
C66 C65 C64 118.7(12) . .
C61 C66 C65 120.9(11) . .
C68 C67 C72 120.3(10) . .
C68 C67 P3 121.4(8) . .
C72 C67 P3 118.2(8) . .
C67 C68 C69 119.7(11) . .
C70 C69 C68 120.2(11) . .
C71 C70 C69 120.2(11) . .
C70 C71 C72 120.5(13) . .
C67 C72 C71 119.0(12) . .
C74 C73 C78 117.7(10) . .
C74 C73 P3 118.4(8) . .
C78 C73 P3 124.0(8) . .
C75 C74 C73 122.1(11) . .
C74 C75 C76 119.4(11) . .
C77 C76 C75 120.0(13) . .
C78 C77 C76 119.9(12) . .
C77 C78 C73 120.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.120(9) .
Re1 S4 2.401(2) .
Re1 S3 2.404(2) .
Re1 S2 2.413(3) .
Re1 S1 2.418(3) .
Re1 Re2 2.5979(5) 2_755
Re1 Re2 2.6013(6) .
Re1 Re3 2.6062(7) .
Re1 Re3 2.6113(5) 2_755
Re2 C2 2.117(10) .
Re2 S2 2.396(2) .
Re2 S4 2.398(2) 2_755
Re2 S3 2.417(2) .
Re2 S1 2.421(2) 2_755
Re2 Re1 2.5979(5) 2_755
Re2 Re3 2.6036(7) 2_755
Re2 Re3 2.6132(6) .
Re3 C3 2.147(11) .
Re3 S2 2.396(2) .
Re3 S3 2.397(2) 2_755
Re3 S1 2.404(2) 2_755
Re3 S4 2.406(2) .
Re3 Re2 2.6036(7) 2_755
Re3 Re1 2.6114(5) 2_755
S1 Re3 2.404(2) 2_755
S1 Re2 2.421(2) 2_755
S3 Re3 2.397(2) 2_755
S4 Re2 2.398(2) 2_755
C3 N3 1.103(13) .
C1 N1 1.127(11) .
C2 N2 1.137(13) .
Re4 C4 2.116(11) .
Re4 S5 2.393(2) .
Re4 S7 2.395(2) .
Re4 S8 2.404(2) .
Re4 S6 2.405(2) .
Re4 Re5 2.6076(8) 2_666
Re4 Re5 2.6079(5) .
Re4 Re6 2.6113(6) 2_666
Re4 Re6 2.6117(6) .
Re5 C5 2.122(10) .
Re5 S6 2.407(2) 2_666
Re5 S7 2.413(2) .
Re5 S8 2.416(2) .
Re5 S5 2.419(2) 2_666
Re5 Re6 2.5930(6) .
Re5 Re6 2.5936(6) 2_666
Re5 Re4 2.6076(8) 2_666
Re6 C6 2.126(10) .
Re6 S5 2.402(2) 2_666
Re6 S6 2.407(2) .
Re6 S8 2.409(3) 2_666
Re6 S7 2.420(3) .
Re6 Re5 2.5935(6) 2_666
Re6 Re4 2.6114(6) 2_666
S5 Re6 2.402(2) 2_666
S5 Re5 2.419(2) 2_666
S6 Re5 2.407(2) 2_666
S8 Re6 2.409(3) 2_666
C4 N4 1.145(13) .
C5 N5 1.116(12) .
C6 N6 1.101(12) .
P1 C13 1.785(11) .
P1 C7 1.793(9) .
P1 C19 1.804(10) .
P1 C25 1.804(9) .
C7 C12 1.383(13) .
C7 C8 1.399(12) .
C8 C9 1.365(13) .
C9 C10 1.356(16) .
C10 C11 1.371(16) .
C11 C12 1.372(14) .
C13 C14 1.402(14) .
C13 C18 1.403(13) .
C14 C15 1.380(15) .
C15 C16 1.395(15) .
C16 C17 1.356(17) .
C17 C18 1.379(16) .
C19 C24 1.395(15) .
C19 C20 1.398(13) .
C20 C21 1.384(17) .
C21 C22 1.329(18) .
C22 C23 1.374(16) .
C23 C24 1.385(15) .
C25 C30 1.373(16) .
C25 C26 1.395(15) .
C26 C27 1.391(15) .
C27 C28 1.34(2) .
C28 C29 1.38(2) .
C29 C30 1.410(16) .
P2 C31 1.788(10) .
P2 C37 1.798(11) .
P2 C49 1.799(10) .
P2 C43 1.805(11) .
C31 C32 1.383(15) .
C31 C36 1.390(13) .
C32 C33 1.394(14) .
C33 C34 1.379(14) .
C34 C35 1.348(16) .
C35 C36 1.395(15) .
C37 C38 1.402(16) .
C37 C42 1.405(15) .
C38 C39 1.372(17) .
C40 C39 1.366(18) .
C40 C41 1.41(2) .
C41 C42 1.391(19) .
C43 C44 1.369(16) .
C43 C48 1.415(13) .
C44 C45 1.389(17) .
C46 C47 1.351(19) .
C46 C45 1.368(17) .
C47 C48 1.378(17) .
C49 C50 1.370(14) .
C49 C54 1.399(14) .
C50 C51 1.397(15) .
C51 C52 1.369(18) .
C52 C53 1.356(19) .
C53 C54 1.376(16) .
P3 C55 1.782(10) .
P3 C73 1.784(11) .
P3 C61 1.797(9) .
P3 C67 1.805(10) .
C55 C56 1.379(14) .
C55 C60 1.408(15) .
C56 C57 1.401(15) .
C57 C58 1.348(17) .
C58 C59 1.382(17) .
C59 C60 1.371(16) .
C61 C66 1.368(15) .
C61 C62 1.408(14) .
C62 C63 1.383(14) .
C63 C64 1.356(17) .
C64 C65 1.382(17) .
C65 C66 1.379(15) .
C67 C68 1.372(14) .
C67 C72 1.385(16) .
C68 C69 1.377(14) .
C69 C70 1.376(18) .
C70 C71 1.356(19) .
C71 C72 1.388(17) .
C73 C74 1.376(13) .
C73 C78 1.396(15) .
C74 C75 1.354(16) .
C75 C76 1.389(18) .
C76 C77 1.370(17) .
C77 C78 1.369(18) .
