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#$Date: 2016-03-22 11:12:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178889 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/18/4111867.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_4111867
loop_
_publ_author_name
'Stéphane A. Baudron'
'Patrick Batail'
'Claude Coulon'
'Rodolphe Clérac'
'Enric Canadell'
'Vladimir Laukhin'
'Roberto Melzi'
'Pawel Wzietek'
'Denis Jérome'
'Pascale Auban-Senzier'
'Sylvain Ravy'
_publ_contact_author
; Dr Patrick Batail 
  Laboratoire de Chimie, Ingénierie Moléculaire et 
Matériaux d'Angers
  UMR 6200 CNRS-Université d'Angers,
  Bat. K, 2, Boulevard Lavoisier, Angers, France 
;
_publ_contact_author_email       patrick.batail@univ-angers.fr
_publ_contact_author_fax         '33 2 41 73 50 11'
_publ_contact_author_phone       '33 2 41 73 52 64'
_publ_section_title
;
 (EDT-TTF-CONH2)6[Re6Se8(CN)6], a Metallic Kagome-Type Organic-Inorganic
 Hybrid Compound: Electronic Instability, Molecular Motion, and Charge
 Localization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11785
_journal_page_last               11797
_journal_paper_doi               10.1021/ja0523385
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C60 H22 N12 O6 Re6 S36 Se8'
_chemical_formula_weight         3909.94
_chemical_name_common            '(EDT-TTF-CONH2)6 (RE6Se8(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                91.286(13)
_cell_angle_beta                 118.886(11)
_cell_angle_gamma                118.210(11)
_cell_formula_units_Z            1
_cell_length_a                   14.7776(16)
_cell_length_b                   14.7849(15)
_cell_length_c                   15.1131(17)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      1.6
_cell_volume                     2409.4(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      100(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. = 1.5'
_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  0.1641
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23256
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    11.362
_exptl_absorpt_correction_T_max  0.3150
_exptl_absorpt_correction_T_min  0.1466
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_description       prism
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.2310
_exptl_crystal_size_mid          0.1924
_exptl_crystal_size_min          0.1156
_refine_diff_density_max         15.788
_refine_diff_density_min         -5.659
_refine_diff_density_rms         0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0951
_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)+(0.1823P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2616
_reflns_number_gt                5230
_reflns_number_total             8577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0523385si20050411_110158_1.cif
_cod_data_source_block           propre
_cod_original_cell_volume        2409.4(4)
_cod_database_code               4111867
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 0.52179(8) 0.43183(7) 0.10364(7) 0.0120(3) Uani 1 1 d .
Re2 Re 0.52217(8) 0.60877(7) 0.08835(7) 0.0121(3) Uani 1 1 d .
Re3 Re 0.66920(8) 0.57964(7) 0.05973(7) 0.0123(3) Uani 1 1 d .
Se1 Se 0.3392(2) 0.25438(18) -0.04240(18) 0.0148(5) Uani 1 1 d .
Se2 Se 0.3781(2) 0.46215(19) 0.12480(18) 0.0151(5) Uani 1 1 d .
Se3 Se 0.7036(2) 0.61369(19) 0.24076(17) 0.0156(5) Uani 1 1 d .
Se4 Se 0.6614(2) 0.40613(19) 0.07063(18) 0.0166(5) Uani 1 1 d .
N1 N 0.5622(17) 0.3202(15) 0.2919(14) 0.015(4) Uiso 1 1 d .
N2 N 0.5679(19) 0.8005(18) 0.2455(17) 0.026(5) Uani 1 1 d .
N3 N 0.9677(19) 0.7280(15) 0.1642(16) 0.019(5) Uani 1 1 d .
C1 C 0.545(2) 0.3572(19) 0.2241(18) 0.018(5) Uiso 1 1 d .
C2 C 0.559(2) 0.738(2) 0.1895(19) 0.020(5) Uani 1 1 d .
C3 C 0.864(2) 0.6778(19) 0.1291(18) 0.016(5) Uani 1 1 d .
S1A S -0.4221(6) -0.3129(5) -0.4215(5) 0.0220(14) Uani 1 1 d .
S2A S -0.4367(6) -0.3975(6) -0.6104(5) 0.0255(15) Uani 1 1 d .
S3A S -0.2470(6) -0.3942(5) -0.2813(5) 0.0236(14) Uani 1 1 d .
S4A S -0.2574(6) -0.4732(5) -0.4678(5) 0.0222(14) Uani 1 1 d .
S5A S -0.1212(7) -0.4900(6) -0.1445(5) 0.0305(16) Uani 1 1 d .
S6A S -0.1111(7) -0.5669(7) -0.3578(6) 0.0383(19) Uani 1 1 d .
C1A C -0.586(2) -0.249(2) -0.5539(18) 0.021(5) Uani 1 1 d .
C2A C -0.512(2) -0.300(2) -0.5437(18) 0.018(5) Uiso 1 1 d .
C3A C -0.520(2) -0.340(2) -0.629(2) 0.027(6) Uani 1 1 d .
H3A H -0.5679 -0.3372 -0.6959 0.032 Uiso 1 1 calc R
C5A C -0.305(2) -0.412(2) -0.4147(19) 0.020(5) Uani 1 1 d .
C4A C -0.381(2) -0.379(2) -0.475(2) 0.023(6) Uani 1 1 d .
C6A C -0.179(2) -0.4681(19) -0.2700(18) 0.018(5) Uiso 1 1 d .
C7A C -0.178(2) -0.499(2) -0.352(2) 0.027(6) Uani 1 1 d .
C8A C -0.033(4) -0.541(3) -0.149(2) 0.053(10) Uani 1 1 d .
H8A1 H 0.0398 -0.5150 -0.0776 0.064 Uiso 1 1 calc R
H8A2 H -0.0830 -0.6197 -0.1699 0.064 Uiso 1 1 calc R
C9A C 0.007(3) -0.515(3) -0.217(3) 0.049(9) Uani 1 1 d .
H9A1 H 0.0595 -0.5411 -0.2048 0.059 Uiso 1 1 calc R
H9A2 H 0.0574 -0.4367 -0.1958 0.059 Uiso 1 1 calc R
O1A O -0.6274(17) -0.2281(17) -0.6369(15) 0.035(5) Uani 1 1 d .
N1A N -0.589(2) -0.2300(17) -0.4734(16) 0.024(5) Uani 1 1 d .
H1A1 H -0.6247 -0.1979 -0.4723 0.029 Uiso 1 1 calc R
H1A2 H -0.5562 -0.2495 -0.4198 0.029 Uiso 1 1 calc R
S1B S -0.1016(6) 0.0120(5) -0.1855(5) 0.0221(14) Uani 1 1 d .
S2B S -0.2271(6) -0.1710(5) -0.1227(5) 0.0248(14) Uani 1 1 d .
S3B S 0.1260(6) -0.0197(5) -0.0923(5) 0.0220(14) Uani 1 1 d .
S4B S -0.0028(6) -0.2046(5) -0.0351(5) 0.0211(13) Uani 1 1 d .
S5B S 0.3508(7) -0.0224(7) -0.0043(6) 0.0381(18) Uani 1 1 d .
S6B S 0.1821(7) -0.2619(7) 0.0389(6) 0.0408(19) Uani 1 1 d .
C1B C -0.306(2) 0.0349(19) -0.2652(18) 0.016(5) Uiso 1 1 d .
C2B C -0.246(2) -0.024(2) -0.210(2) 0.022(5) Uani 1 1 d .
C3B C -0.301(2) -0.107(2) -0.1794(19) 0.022(5) Uiso 1 1 d .
C4B C -0.104(3) -0.092(2) -0.129(2) 0.035(7) Uani 1 1 d .
C5B C 0.002(2) -0.0994(19) -0.0888(18) 0.018(5) Uiso 1 1 d .
C6B C 0.203(2) -0.083(2) -0.0315(19) 0.020(5) Uiso 1 1 d .
C7B C 0.140(2) -0.170(2) -0.010(2) 0.023(6) Uani 1 1 d .
C8B C 0.382(3) -0.128(3) 0.030(3) 0.050(9) Uani 1 1 d .
H8B1 H 0.3377 -0.1851 -0.0359 0.060 Uiso 1 1 calc R
H8B2 H 0.4697 -0.0965 0.0639 0.060 Uiso 1 1 calc R
C9B C 0.348(3) -0.174(3) 0.097(2) 0.050(9) Uani 1 1 d .
H9B1 H 0.3841 -0.1160 0.1588 0.060 Uiso 1 1 calc R
H9B2 H 0.3839 -0.2160 0.1227 0.060 Uiso 1 1 calc R
N1B N -0.2409(18) 0.1265(16) -0.2777(15) 0.020(4) Uiso 1 1 d .
O1B O -0.4169(17) -0.0075(15) -0.2889(16) 0.034(5) Uani 1 1 d .
S1C S 1.1830(6) 1.0760(5) 0.4911(5) 0.0220(13) Uani 1 1 d .
S2C S 0.9343(6) 0.8858(5) 0.3283(5) 0.0257(14) Uani 1 1 d .
S3C S 1.0633(6) 1.2186(5) 0.4563(6) 0.0270(15) Uani 1 1 d .
S4C S 0.8191(6) 1.0271(5) 0.2916(5) 0.0238(14) Uani 1 1 d .
S5C S 0.9734(8) 1.3546(6) 0.4667(8) 0.046(2) Uani 1 1 d .
S6C S 0.6843(7) 1.1343(6) 0.2575(6) 0.0343(17) Uani 1 1 d .
C1C C 1.280(2) 0.942(2) 0.521(2) 0.021(5) Uani 1 1 d .
C2C C 1.169(2) 0.954(2) 0.465(2) 0.024(5) Uiso 1 1 d .
C3C C 1.051(2) 0.8658(19) 0.3891(17) 0.016(5) Uiso 1 1 d .
C4C C 1.024(2) 1.020(2) 0.4009(17) 0.020(5) Uani 1 1 d .
C5C C 0.976(2) 1.084(2) 0.3869(19) 0.022(5) Uiso 1 1 d .
C6C C 0.936(2) 1.229(2) 0.408(2) 0.022(6) Uani 1 1 d .
C7C C 0.827(3) 1.146(2) 0.331(2) 0.028(6) Uani 1 1 d .
C8C C 0.825(2) 1.346(2) 0.378(2) 0.027(6) Uiso 1 1 d .
C9C C 0.753(2) 1.276(2) 0.269(2) 0.028(6) Uiso 1 1 d .
O1C O 1.2579(16) 0.8526(15) 0.4862(14) 0.027(4) Uani 1 1 d .
N1C N 1.381(2) 1.0262(18) 0.5998(17) 0.026(5) Uiso 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'
O O 0.0106 0.0060 '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'
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 Se3 90.8(7) . .
C1 Re1 Se1 92.6(7) . .
Se3 Re1 Se1 176.61(7) . .
C1 Re1 Se2 90.2(6) . .
Se3 Re1 Se2 90.32(8) . .
Se1 Re1 Se2 90.19(8) . .
C1 Re1 Se4 94.0(6) . .
Se3 Re1 Se4 90.22(8) . .
Se1 Re1 Se4 89.04(8) . .
Se2 Re1 Se4 175.79(7) . .
C1 Re1 Re3 134.3(6) . 2_665
Se3 Re1 Re3 118.76(6) . 2_665
Se1 Re1 Re3 58.88(5) . 2_665
Se2 Re1 Re3 58.23(5) . 2_665
Se4 Re1 Re3 118.00(6) . 2_665
C1 Re1 Re2 133.1(6) . .
Se3 Re1 Re2 58.65(5) . .
Se1 Re1 Re2 118.98(6) . .
Se2 Re1 Re2 58.58(5) . .
Se4 Re1 Re2 118.41(6) . .
Re3 Re1 Re2 60.12(4) 2_665 .
C1 Re1 Re3 135.8(6) . .
Se3 Re1 Re3 58.69(6) . .
Se1 Re1 Re3 118.23(6) . .
Se2 Re1 Re3 118.36(6) . .
Se4 Re1 Re3 58.62(6) . .
Re3 Re1 Re3 89.82(4) 2_665 .
Re2 Re1 Re3 59.81(3) . .
C1 Re1 Re2 136.9(6) . 2_665
Se3 Re1 Re2 118.67(6) . 2_665
Se1 Re1 Re2 58.25(6) . 2_665
Se2 Re1 Re2 118.07(6) . 2_665
Se4 Re1 Re2 58.16(6) . 2_665
Re3 Re1 Re2 59.85(3) 2_665 2_665
Re2 Re1 Re2 89.97(4) . 2_665
Re3 Re1 Re2 59.98(4) . 2_665
C2 Re2 Se1 88.0(7) . 2_665
C2 Re2 Se4 93.4(6) . 2_665
Se1 Re2 Se4 89.58(8) 2_665 2_665
C2 Re2 Se3 90.2(6) . .
Se1 Re2 Se3 90.72(8) 2_665 .
Se4 Re2 Se3 176.45(8) 2_665 .
C2 Re2 Se2 95.5(7) . .
Se1 Re2 Se2 176.42(8) 2_665 .
Se4 Re2 Se2 89.41(8) 2_665 .
Se3 Re2 Se2 90.08(7) . .
C2 Re2 Re3 131.2(6) . .
Se1 Re2 Re3 59.00(5) 2_665 .
Se4 Re2 Re3 118.67(6) 2_665 .
Se3 Re2 Re3 58.68(6) . .
Se2 Re2 Re3 118.70(6) . .
C2 Re2 Re1 136.0(6) . .
Se1 Re2 Re1 119.11(6) 2_665 .
Se4 Re2 Re1 118.65(7) 2_665 .
Se3 Re2 Re1 58.24(6) . .
Se2 Re2 Re1 58.59(5) . .
Re3 Re2 Re1 60.13(3) . .
C2 Re2 Re3 138.9(6) . 2_665
Se1 Re2 Re3 118.50(7) 2_665 2_665
Se4 Re2 Re3 58.80(6) 2_665 2_665
Se3 Re2 Re3 118.09(7) . 2_665
Se2 Re2 Re3 58.14(6) . 2_665
Re3 Re2 Re3 89.85(4) . 2_665
Re1 Re2 Re3 59.85(3) . 2_665
C2 Re2 Re1 133.7(6) . 2_665
Se1 Re2 Re1 58.53(6) 2_665 2_665
Se4 Re2 Re1 58.77(6) 2_665 2_665
Se3 Re2 Re1 118.57(6) . 2_665
Se2 Re2 Re1 118.11(7) . 2_665
Re3 Re2 Re1 59.91(3) . 2_665
Re1 Re2 Re1 90.03(4) . 2_665
Re3 Re2 Re1 59.97(4) 2_665 2_665
C3 Re3 Se2 91.9(6) . 2_665
C3 Re3 Se3 91.5(6) . .
Se2 Re3 Se3 176.65(8) 2_665 .
C3 Re3 Se4 94.5(6) . .
Se2 Re3 Se4 89.40(8) 2_665 .
Se3 Re3 Se4 89.90(7) . .
C3 Re3 Se1 89.5(6) . 2_665
Se2 Re3 Se1 90.27(7) 2_665 2_665
Se3 Re3 Se1 90.20(8) . 2_665
Se4 Re3 Se1 176.01(8) . 2_665
C3 Re3 Re2 132.7(6) . .
Se2 Re3 Re2 119.08(6) 2_665 .
Se3 Re3 Re2 58.58(5) . .
Se4 Re3 Re2 118.64(6) . .
Se1 Re3 Re2 58.25(6) 2_665 .
C3 Re3 Re1 133.4(5) . 2_665
Se2 Re3 Re1 58.84(5) 2_665 2_665
Se3 Re3 Re1 118.81(6) . 2_665
Se4 Re3 Re1 118.21(7) . 2_665
Se1 Re3 Re1 58.42(6) 2_665 2_665
Re2 Re3 Re1 60.25(3) . 2_665
C3 Re3 Re1 136.4(5) . .
Se2 Re3 Re1 118.78(7) 2_665 .
Se3 Re3 Re1 58.19(6) . .
Se4 Re3 Re1 58.60(6) . .
Se1 Re3 Re1 118.29(6) 2_665 .
Re2 Re3 Re1 60.06(3) . .
Re1 Re3 Re1 90.18(4) 2_665 .
C3 Re3 Re2 137.1(6) . 2_665
Se2 Re3 Re2 58.74(6) 2_665 2_665
Se3 Re3 Re2 118.23(7) . 2_665
Se4 Re3 Re2 58.18(6) . 2_665
Se1 Re3 Re2 118.43(6) 2_665 2_665
Re2 Re3 Re2 90.15(4) . 2_665
Re1 Re3 Re2 60.03(4) 2_665 2_665
Re1 Re3 Re2 60.05(3) . 2_665
Re2 Se1 Re1 63.22(6) 2_665 .
Re2 Se1 Re3 62.76(5) 2_665 2_665
Re1 Se1 Re3 62.70(6) . 2_665
Re3 Se2 Re2 63.12(6) 2_665 .
Re3 Se2 Re1 62.93(6) 2_665 .
Re2 Se2 Re1 62.83(6) . .
Re1 Se3 Re2 63.10(6) . .
Re1 Se3 Re3 63.12(6) . .
Re2 Se3 Re3 62.74(6) . .
Re2 Se4 Re1 63.07(5) 2_665 .
Re2 Se4 Re3 63.01(6) 2_665 .
Re1 Se4 Re3 62.78(5) . .
N1 C1 Re1 177(2) . .
N2 C2 Re2 172(2) . .
N3 C3 Re3 178(2) . .
C4A S1A C2A 93.4(11) . .
C3A S2A C4A 94.6(12) . .
C5A S3A C6A 94.7(10) . .
C7A S4A C5A 95.3(11) . .
C6A S5A C8A 100.7(12) . .
C7A S6A C9A 96.2(13) . .
O1A C1A N1A 130(2) . .
O1A C1A C2A 114(2) . .
N1A C1A C2A 115.6(18) . .
C3A C2A C1A 120.8(19) . .
C3A C2A S1A 118.0(17) . .
C1A C2A S1A 121.0(16) . .
C2A C3A S2A 117.4(18) . .
C2A C3A H3A 121.3 . .
S2A C3A H3A 121.3 . .
C4A C5A S3A 123.2(18) . .
C4A C5A S4A 122.0(19) . .
S3A C5A S4A 114.9(11) . .
C5A C4A S1A 122.0(19) . .
C5A C4A S2A 121.4(19) . .
S1A C4A S2A 116.5(12) . .
C7A C6A S3A 118.2(16) . .
C7A C6A S5A 129.4(17) . .
S3A C6A S5A 112.4(13) . .
C6A C7A S6A 126.7(17) . .
C6A C7A S4A 116.4(16) . .
S6A C7A S4A 116.9(14) . .
C9A C8A S5A 117.5(19) . .
C9A C8A H8A1 107.9 . .
S5A C8A H8A1 107.9 . .
C9A C8A H8A2 107.9 . .
S5A C8A H8A2 107.9 . .
H8A1 C8A H8A2 107.2 . .
C8A C9A S6A 117(2) . .
C8A C9A H9A1 108.0 . .
S6A C9A H9A1 108.0 . .
C8A C9A H9A2 108.0 . .
S6A C9A H9A2 108.0 . .
H9A1 C9A H9A2 107.2 . .
C1A N1A H1A1 120.0 . .
C1A N1A H1A2 120.0 . .
H1A1 N1A H1A2 120.0 . .
C4B S1B C2B 91.9(12) . .
C4B S2B C3B 95.6(12) . .
C5B S3B C6B 96.0(11) . .
C7B S4B C5B 92.3(11) . .
C6B S5B C8B 100.6(13) . .
C7B S6B C9B 98.4(13) . .
O1B C1B N1B 125.8(19) . .
O1B C1B C2B 114.0(19) . .
N1B C1B C2B 120(2) . .
C3B C2B C1B 122(2) . .
C3B C2B S1B 117.3(17) . .
C1B C2B S1B 120.5(17) . .
C2B C3B S2B 117.6(18) . .
C5B C4B S2B 125.5(19) . .
C5B C4B S1B 117(2) . .
S2B C4B S1B 117.5(13) . .
C4B C5B S3B 125.8(18) . .
C4B C5B S4B 116.5(18) . .
S3B C5B S4B 117.7(12) . .
C7B C6B S5B 130.3(17) . .
C7B C6B S3B 114.3(17) . .
S5B C6B S3B 115.3(13) . .
C6B C7B S4B 119.7(16) . .
C6B C7B S6B 126.5(18) . .
S4B C7B S6B 113.7(14) . .
C9B C8B S5B 115(2) . .
C9B C8B H8B1 108.6 . .
S5B C8B H8B1 108.6 . .
C9B C8B H8B2 108.6 . .
S5B C8B H8B2 108.6 . .
H8B1 C8B H8B2 107.5 . .
C8B C9B S6B 116(2) . .
C8B C9B H9B1 108.2 . .
S6B C9B H9B1 108.2 . .
C8B C9B H9B2 108.2 . .
S6B C9B H9B2 108.2 . .
H9B1 C9B H9B2 107.4 . .
C2C S1C C4C 94.2(12) . .
C3C S2C C4C 95.5(11) . .
C5C S3C C6C 94.5(12) . .
C5C S4C C7C 93.3(12) . .
C6C S5C C8C 102.1(12) . .
C7C S6C C9C 94.6(12) . .
O1C C1C N1C 130(2) . .
O1C C1C C2C 116(2) . .
N1C C1C C2C 114(2) . .
C3C C2C C1C 120(2) . .
C3C C2C S1C 116.6(17) . .
C1C C2C S1C 123.3(19) . .
C2C C3C S2C 117.8(17) . .
C5C C4C S2C 123.0(18) . .
C5C C4C S1C 121(2) . .
S2C C4C S1C 115.8(12) . .
C4C C5C S3C 123.9(19) . .
C4C C5C S4C 119(2) . .
S3C C5C S4C 116.6(13) . .
C7C C6C S5C 127.9(17) . .
C7C C6C S3C 118.0(18) . .
S5C C6C S3C 114.1(15) . .
C6C C7C S6C 129.3(18) . .
C6C C7C S4C 116.7(17) . .
S6C C7C S4C 114.0(17) . .
C9C C8C S5C 112.7(17) . .
C8C C9C S6C 112.7(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.12(2) .
Re1 Se3 2.507(3) .
Re1 Se1 2.516(3) .
Re1 Se2 2.522(2) .
Re1 Se4 2.525(2) .
Re1 Re3 2.6242(12) 2_665
Re1 Re2 2.6290(11) .
Re1 Re3 2.6310(12) .
Re1 Re2 2.6331(12) 2_665
Re2 C2 2.09(2) .
Re2 Se1 2.508(2) 2_665
Re2 Se4 2.509(2) 2_665
Re2 Se3 2.518(2) .
Re2 Se2 2.522(2) .
Re2 Re3 2.6225(11) .
Re2 Re3 2.6312(16) 2_665
Re2 Re1 2.6331(12) 2_665
Re3 C3 2.14(2) .
Re3 Se2 2.506(2) 2_665
Re3 Se3 2.520(2) .
Re3 Se4 2.526(2) .
Re3 Se1 2.528(2) 2_665
Re3 Re1 2.6242(12) 2_665
Re3 Re2 2.6312(16) 2_665
Se1 Re2 2.508(2) 2_665
Se1 Re3 2.528(2) 2_665
Se2 Re3 2.506(2) 2_665
Se4 Re2 2.509(2) 2_665
N1 C1 1.15(3) .
N2 C2 1.15(3) .
N3 C3 1.14(3) .
S1A C4A 1.73(3) .
S1A C2A 1.76(2) .
S2A C3A 1.72(2) .
S2A C4A 1.75(2) .
S3A C5A 1.72(2) .
S3A C6A 1.76(2) .
S4A C7A 1.75(2) .
S4A C5A 1.76(2) .
S5A C6A 1.78(2) .
S5A C8A 1.82(3) .
S6A C7A 1.74(2) .
S6A C9A 1.80(3) .
C1A O1A 1.22(3) .
C1A N1A 1.27(3) .
C1A C2A 1.56(3) .
C2A C3A 1.34(4) .
C3A H3A 0.9300 .
C5A C4A 1.37(3) .
C6A C7A 1.32(3) .
C8A C9A 1.38(4) .
C8A H8A1 0.9700 .
C8A H8A2 0.9700 .
C9A H9A1 0.9700 .
C9A H9A2 0.9700 .
N1A H1A1 0.8600 .
N1A H1A2 0.8600 .
S1B C4B 1.77(3) .
S1B C2B 1.77(2) .
S2B C4B 1.69(3) .
S2B C3B 1.71(2) .
S3B C5B 1.67(2) .
S3B C6B 1.76(2) .
S4B C7B 1.74(2) .
S4B C5B 1.76(2) .
S5B C6B 1.73(2) .
S5B C8B 1.84(3) .
S6B C7B 1.78(2) .
S6B C9B 1.82(3) .
C1B O1B 1.29(3) .
C1B N1B 1.32(3) .
C1B C2B 1.51(3) .
C2B C3B 1.35(3) .
C4B C5B 1.44(3) .
C6B C7B 1.35(3) .
C8B C9B 1.40(4) .
C8B H8B1 0.9700 .
C8B H8B2 0.9700 .
C9B H9B1 0.9700 .
C9B H9B2 0.9700 .
S1C C2C 1.72(3) .
S1C C4C 1.76(2) .
S2C C3C 1.70(2) .
S2C C4C 1.71(3) .
S3C C5C 1.70(3) .
S3C C6C 1.75(2) .
S4C C5C 1.74(2) .
S4C C7C 1.77(2) .
S5C C6C 1.74(3) .
S5C C8C 1.88(3) .
S6C C7C 1.76(2) .
S6C C9C 1.80(3) .
C1C O1C 1.23(3) .
C1C N1C 1.29(3) .
C1C C2C 1.55(3) .
C2C C3C 1.38(4) .
C4C C5C 1.38(3) .
C6C C7C 1.31(4) .
C8C C9C 1.46(4) .
