#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:32:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180226 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/12/7111288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111288
loop_
_publ_author_name
'Baudron, St�phane A.'
'Batail, Patrick'
'Rovira, Carme'
'Canadell, Enric'
'Cl�rac, Rodolphe'
_publ_section_title
;
 Interdependence of redox state, hydrogen bonding, anion recognition and
 charge partition in crystals of (EDT-TTF-CONHMe)6 [Re6Se8(CN)6]
 (CH3CN)2(CH2Cl2)2Electronic supplementary information (ESI) available:
 plot of magnetic susceptibility against temperature. See
 http://www.rsc.org/suppdata/cc/b3/b303416j/
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1820
_journal_paper_doi               10.1039/b303416j
_journal_year                    2003
_chemical_formula_sum            'C72 H64 Cl4 N14 O6 Re6 S36 Se8'
_chemical_formula_weight         4266.21
_chemical_name_common            (EDT-TTF-CONHMe)6(Re6Se8(CN)6)(CH3CN)2(CH2Cl2)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                94.672(10)
_cell_angle_beta                 98.494(10)
_cell_angle_gamma                95.591(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1696(10)
_cell_length_b                   12.7271(11)
_cell_length_c                   18.8982(16)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.3
_cell_measurement_theta_min      3.8
_cell_volume                     2867.5(4)
_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      150(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34554
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    9.649
_exptl_absorpt_correction_T_max  0.6916
_exptl_absorpt_correction_T_min  0.0936
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.4620
_exptl_crystal_size_mid          0.2772
_exptl_crystal_size_min          0.0384
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         12681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0213P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                8089
_reflns_number_total             12681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303416jsup1.cif
_cod_data_source_block           sb37eabm
_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               7111288
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 0.01131(2) 0.922996(19) 0.080150(15) 0.01465(7) Uani 1 1 d .
Re2 Re 0.12649(2) 1.089155(19) 0.042266(14) 0.01453(7) Uani 1 1 d .
Re3 Re -0.08901(2) 1.089014(19) 0.043069(15) 0.01469(7) Uani 1 1 d .
Se1 Se 0.04731(6) 1.09685(5) 0.15821(4) 0.02099(16) Uani 1 1 d .
Se2 Se 0.21764(6) 0.92594(5) 0.07573(4) 0.01985(15) Uani 1 1 d .
Se3 Se -0.19645(6) 0.92626(5) 0.07656(4) 0.02062(15) Uani 1 1 d .
Se4 Se -0.02489(6) 0.75559(5) -0.00418(4) 0.01949(15) Uani 1 1 d .
C1 C 0.0257(7) 0.8358(5) 0.1709(4) 0.0245(16) Uani 1 1 d .
C2 C 0.2684(6) 1.1916(5) 0.0933(4) 0.0248(17) Uani 1 1 d .
C3 C -0.1874(7) 1.1892(6) 0.0974(4) 0.0257(16) Uani 1 1 d .
N1 N 0.0296(6) 0.7902(4) 0.2204(3) 0.0277(15) Uani 1 1 d .
N2 N 0.3432(6) 1.2443(5) 0.1238(4) 0.0385(19) Uani 1 1 d .
N3 N -0.2398(7) 1.2386(5) 0.1276(4) 0.0406(19) Uani 1 1 d .
S1A S -0.19016(16) 0.38398(13) 0.52393(10) 0.0232(4) Uani 1 1 d .
S2A S 0.03623(17) 0.32633(13) 0.56191(10) 0.0239(4) Uani 1 1 d .
S3A S -0.12612(16) 0.43496(13) 0.36613(10) 0.0248(4) Uani 1 1 d .
S4A S 0.08806(17) 0.35595(13) 0.40519(10) 0.0262(4) Uani 1 1 d .
S5A S -0.0820(2) 0.49301(16) 0.22322(11) 0.0393(5) Uani 1 1 d .
S6A S 0.1718(2) 0.39158(16) 0.27054(12) 0.0382(5) Uani 1 1 d .
C1A C -0.3058(7) 0.2840(6) 0.7639(5) 0.0327(19) Uani 1 1 d .
H1A1 H -0.3056 0.3478 0.7948 0.049 Uiso 1 1 calc R
H1A2 H -0.2878 0.2273 0.7926 0.049 Uiso 1 1 calc R
H1A3 H -0.3786 0.2659 0.7358 0.049 Uiso 1 1 calc R
C2A C -0.2475(7) 0.3357(5) 0.6515(4) 0.0250(17) Uani 1 1 d .
C3A C -0.1524(6) 0.3419(5) 0.6094(4) 0.0200(15) Uani 1 1 d .
C4A C -0.0502(6) 0.3160(5) 0.6257(4) 0.0193(15) Uani 1 1 d .
H4A H -0.0257 0.2928 0.6702 0.023 Uiso 1 1 calc R
C5A C -0.0621(6) 0.3666(4) 0.4976(4) 0.0169(14) Uani 1 1 d .
C6A C -0.0377(6) 0.3859(5) 0.4303(4) 0.0206(15) Uani 1 1 d .
C7A C -0.0358(7) 0.4388(5) 0.3027(4) 0.0228(16) Uani 1 1 d .
C8A C 0.0629(7) 0.4005(5) 0.3207(4) 0.0249(17) Uani 1 1 d .
C9A C -0.0009(11) 0.4199(12) 0.1647(5) 0.083(4) Uani 1 1 d .
H9A1 H -0.0316 0.3459 0.1593 0.099 Uiso 1 1 calc R
H9A2 H -0.0142 0.4456 0.1176 0.099 Uiso 1 1 calc R
C10A C 0.1135(12) 0.4239(10) 0.1847(6) 0.076(4) Uani 1 1 d .
H10A H 0.1452 0.4954 0.1799 0.091 Uiso 1 1 calc R
H10B H 0.1404 0.3773 0.1495 0.091 Uiso 1 1 calc R
N1A N -0.2230(5) 0.3006(4) 0.7162(3) 0.0265(14) Uani 1 1 d .
H1A H -0.1558 0.2873 0.7302 0.032 Uiso 1 1 calc R
O1A O -0.3374(5) 0.3624(4) 0.6252(3) 0.0337(13) Uani 1 1 d .
S1B S 0.35674(17) 0.35353(14) 0.55421(11) 0.0289(4) Uani 1 1 d .
S2B S 0.47291(19) 0.16601(15) 0.53180(12) 0.0366(5) Uani 1 1 d .
S3B S 0.42356(18) 0.42993(14) 0.40317(11) 0.0296(4) Uani 1 1 d .
S4B S 0.55143(18) 0.24931(14) 0.39166(11) 0.0294(4) Uani 1 1 d .
S5B S 0.46731(19) 0.51151(14) 0.26734(12) 0.0332(5) Uani 1 1 d .
S6B S 0.62513(18) 0.29332(14) 0.25428(11) 0.0289(4) Uani 1 1 d .
C1B C 0.2695(8) 0.2687(8) 0.8013(5) 0.049(3) Uani 1 1 d .
H1B1 H 0.3130 0.3238 0.8344 0.073 Uiso 1 1 calc R
H1B2 H 0.2596 0.2054 0.8251 0.073 Uiso 1 1 calc R
H1B3 H 0.1978 0.2908 0.7846 0.073 Uiso 1 1 calc R
C2B C 0.3029(7) 0.2952(6) 0.6811(5) 0.0314(19) Uani 1 1 d .
C3B C 0.3633(6) 0.2650(6) 0.6206(4) 0.0276(18) Uani 1 1 d .
C4B C 0.4148(7) 0.1792(6) 0.6085(5) 0.0323(19) Uani 1 1 d .
H4B H 0.4189 0.1279 0.6409 0.039 Uiso 1 1 calc R
C5B C 0.4335(6) 0.2843(5) 0.5008(4) 0.0277(18) Uani 1 1 d .
C6B C 0.4669(6) 0.3184(5) 0.4391(4) 0.0244(16) Uani 1 1 d .
C7B C 0.4896(7) 0.4147(5) 0.3274(4) 0.0270(17) Uani 1 1 d .
C8B C 0.5481(7) 0.3317(6) 0.3213(4) 0.0290(18) Uani 1 1 d .
C91 C 0.5870(17) 0.4920(14) 0.2163(11) 0.015(6) Uiso 0.34(2) 1 d P
C92 C 0.5199(11) 0.4528(9) 0.1897(7) 0.032(4) Uiso 0.66(2) 1 d P
C101 C 0.6316(12) 0.4182(11) 0.2106(8) 0.036(4) Uiso 0.70(3) 1 d P
C102 C 0.588(2) 0.376(2) 0.1857(15) 0.025(9) Uiso 0.30(3) 1 d P
N1B N 0.3275(6) 0.2474(5) 0.7402(4) 0.0371(18) Uani 1 1 d .
H1B H 0.3774 0.2039 0.7426 0.045 Uiso 1 1 calc R
O1B O 0.2346(5) 0.3607(5) 0.6732(3) 0.0408(15) Uani 1 1 d .
S1C S 0.6479(2) 0.04088(15) 0.64889(12) 0.0387(6) Uani 1 1 d .
S2C S 0.77284(19) -0.14602(14) 0.66015(11) 0.0300(4) Uani 1 1 d .
S3C S 0.7454(2) 0.09318(15) 0.50590(12) 0.0404(6) Uani 1 1 d .
S4C S 0.86356(18) -0.09801(13) 0.50854(11) 0.0274(4) Uani 1 1 d .
S5C S 0.7838(2) 0.14236(15) 0.36201(12) 0.0380(5) Uani 1 1 d .
S6C S 0.92199(19) -0.08750(14) 0.36196(11) 0.0322(5) Uani 1 1 d .
C1C C 0.4527(8) -0.0254(6) 0.8664(5) 0.040(2) Uani 1 1 d .
H1C1 H 0.4392 0.0470 0.8619 0.060 Uiso 1 1 calc R
H1C2 H 0.4830 -0.0331 0.9153 0.060 Uiso 1 1 calc R
H1C3 H 0.3837 -0.0708 0.8529 0.060 Uiso 1 1 calc R
C2C C 0.5435(6) -0.0049(5) 0.7617(4) 0.0225(16) Uani 1 1 d .
C3C C 0.6263(6) -0.0386(5) 0.7177(4) 0.0235(16) Uani 1 1 d .
C4C C 0.6845(6) -0.1231(5) 0.7232(4) 0.0236(16) Uani 1 1 d .
H4C H 0.6778 -0.1677 0.7593 0.028 Uiso 1 1 calc R
C5C C 0.7382(7) -0.0371(5) 0.6106(4) 0.0235(16) Uani 1 1 d .
C6C C 0.7796(7) -0.0186(5) 0.5506(4) 0.0278(18) Uani 1 1 d .
C7C C 0.8032(7) 0.0549(5) 0.4289(4) 0.0247(16) Uani 1 1 d .
C8C C 0.8558(6) -0.0305(5) 0.4298(4) 0.0250(16) Uani 1 1 d .
C93 C 0.9282(17) 0.0118(14) 0.3041(11) 0.031(6) Uiso 0.43(3) 1 d P
C94 C 0.8549(13) -0.0205(10) 0.2835(8) 0.030(4) Uiso 0.57(3) 1 d P
C103 C 0.8685(16) 0.0964(13) 0.2961(8) 0.036(5) Uiso 0.60(4) 1 d P
C104 C 0.817(2) 0.0565(15) 0.2887(10) 0.023(7) Uiso 0.40(4) 1 d P
N1C N 0.5311(6) -0.0545(5) 0.8201(4) 0.0289(15) Uani 1 1 d .
H1C H 0.5709 -0.1051 0.8302 0.035 Uiso 1 1 calc R
O1C O 0.4843(5) 0.0658(4) 0.7424(3) 0.0376(14) Uani 1 1 d .
Cl1 Cl 0.1733(3) 0.5637(2) 0.03085(19) 0.0806(10) Uani 1 1 d .
Cl2A Cl 0.3534(14) 0.4652(5) -0.0298(7) 0.096(5) Uani 0.63(3) 1 d P
Cl2B Cl 0.281(4) 0.450(3) -0.0556(13) 0.189(11) Uani 0.37(3) 1 d P
C34 C 0.2708(11) 0.4729(9) 0.0379(7) 0.072(4) Uani 1 1 d .
N7 N 0.4654(8) 0.6871(8) 0.1222(5) 0.069(3) Uani 1 1 d .
C36 C 0.4649(9) 0.7197(7) 0.0705(6) 0.046(2) Uani 1 1 d .
C35 C 0.4673(11) 0.7646(10) 0.0014(6) 0.074(4) Uani 1 1 d .
H35A H 0.4210 0.8215 -0.0016 0.111 Uiso 1 1 calc R
H35B H 0.4397 0.7105 -0.0373 0.111 Uiso 1 1 calc R
H35C H 0.5427 0.7911 -0.0021 0.111 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Re1 Se4 91.6(2) . .
C1 Re1 Se1 91.8(2) . .
Se4 Re1 Se1 176.60(3) . .
C1 Re1 Se2 91.3(2) . .
Se4 Re1 Se2 89.59(3) . .
Se1 Re1 Se2 90.13(3) . .
C1 Re1 Se3 92.7(2) . .
Se4 Re1 Se3 89.96(3) . .
Se1 Re1 Se3 90.09(3) . .
Se2 Re1 Se3 176.01(3) . .
C1 Re1 Re2 134.7(2) . .
Se4 Re1 Re2 118.60(2) . .
Se1 Re1 Re2 58.524(19) . .
Se2 Re1 Re2 58.792(19) . .
Se3 Re1 Re2 118.16(2) . .
C1 Re1 Re2 135.6(2) . 2_575
Se4 Re1 Re2 58.78(2) . 2_575
Se1 Re1 Re2 118.54(2) . 2_575
Se2 Re1 Re2 118.19(2) . 2_575
Se3 Re1 Re2 58.37(2) . 2_575
Re2 Re1 Re2 89.699(14) . 2_575
C1 Re1 Re3 135.4(2) . .
Se4 Re1 Re3 118.78(2) . .
Se1 Re1 Re3 58.55(2) . .
Se2 Re1 Re3 118.60(2) . .
Se3 Re1 Re3 58.354(19) . .
Re2 Re1 Re3 59.822(11) . .
Re2 Re1 Re3 60.005(13) 2_575 .
C1 Re1 Re3 134.7(2) . 2_575
Se4 Re1 Re3 58.614(19) . 2_575
Se1 Re1 Re3 118.51(2) . 2_575
Se2 Re1 Re3 58.47(2) . 2_575
Se3 Re1 Re3 118.08(2) . 2_575
Re2 Re1 Re3 59.993(13) . 2_575
Re2 Re1 Re3 59.723(12) 2_575 2_575
Re3 Re1 Re3 89.904(14) . 2_575
C2 Re2 Se3 93.5(2) . 2_575
C2 Re2 Se1 89.8(2) . .
Se3 Re2 Se1 176.75(3) 2_575 .
C2 Re2 Se4 91.58(19) . 2_575
Se3 Re2 Se4 89.83(3) 2_575 2_575
Se1 Re2 Se4 90.40(3) . 2_575
C2 Re2 Se2 92.12(19) . .
Se3 Re2 Se2 89.60(3) 2_575 .
Se1 Re2 Se2 89.96(3) . .
Se4 Re2 Se2 176.29(3) 2_575 .
C2 Re2 Re3 133.4(2) . .
Se3 Re2 Re3 118.87(2) 2_575 .
Se1 Re2 Re3 58.69(2) . .
Se4 Re2 Re3 58.643(19) 2_575 .
Se2 Re2 Re3 118.62(2) . .
C2 Re2 Re1 133.73(17) . .
Se3 Re2 Re1 118.60(2) 2_575 .
Se1 Re2 Re1 58.571(19) . .
Se4 Re2 Re1 118.79(2) 2_575 .
Se2 Re2 Re1 58.469(19) . .
Re3 Re2 Re1 60.169(12) . .
C2 Re2 Re1 135.93(17) . 2_575
Se3 Re2 Re1 58.64(2) 2_575 2_575
Se1 Re2 Re1 118.91(2) . 2_575
Se4 Re2 Re1 58.29(2) 2_575 2_575
Se2 Re2 Re1 118.44(2) . 2_575
Re3 Re2 Re1 60.236(13) . 2_575
Re1 Re2 Re1 90.301(14) . 2_575
C2 Re2 Re3 136.4(2) . 2_575
Se3 Re2 Re3 58.442(19) 2_575 2_575
Se1 Re2 Re3 118.73(2) . 2_575
Se4 Re2 Re3 118.30(2) 2_575 2_575
Se2 Re2 Re3 58.43(2) . 2_575
Re3 Re2 Re3 90.205(15) . 2_575
Re1 Re2 Re3 60.167(12) . 2_575
Re1 Re2 Re3 60.011(13) 2_575 2_575
C3 Re3 Se3 90.94(18) . .
C3 Re3 Se2 94.4(2) . 2_575
Se3 Re3 Se2 89.79(3) . 2_575
C3 Re3 Se1 89.2(2) . .
Se3 Re3 Se1 90.22(3) . .
Se2 Re3 Se1 176.46(3) 2_575 .
C3 Re3 Se4 92.79(17) . 2_575
Se3 Re3 Se4 176.23(3) . 2_575
Se2 Re3 Se4 89.36(3) 2_575 2_575
Se1 Re3 Se4 90.41(3) . 2_575
C3 Re3 Re2 133.8(2) . .
Se3 Re3 Re2 118.62(2) . .
Se2 Re3 Re2 118.48(2) 2_575 .
Se1 Re3 Re2 58.57(2) . .
Se4 Re3 Re2 58.79(2) 2_575 .
C3 Re3 Re2 136.3(2) . 2_575
Se3 Re3 Re2 58.45(2) . 2_575
Se2 Re3 Re2 58.73(2) 2_575 2_575
Se1 Re3 Re2 118.45(2) . 2_575
Se4 Re3 Re2 118.10(2) 2_575 2_575
Re2 Re3 Re2 89.795(15) . 2_575
C3 Re3 Re1 132.4(2) . .
Se3 Re3 Re1 58.63(2) . .
Se2 Re3 Re1 118.71(2) 2_575 .
Se1 Re3 Re1 58.48(2) . .
Se4 Re3 Re1 118.78(2) 2_575 .
Re2 Re3 Re1 60.009(12) . .
Re2 Re3 Re1 59.984(12) 2_575 .
C3 Re3 Re1 137.47(19) . 2_575
Se3 Re3 Re1 118.28(2) . 2_575
Se2 Re3 Re1 58.45(2) 2_575 2_575
Se1 Re3 Re1 118.60(2) . 2_575
Se4 Re3 Re1 58.27(2) 2_575 2_575
Re2 Re3 Re1 60.041(13) . 2_575
Re2 Re3 Re1 59.841(12) 2_575 2_575
Re1 Re3 Re1 90.096(14) . 2_575
Re2 Se1 Re1 62.90(2) . .
Re2 Se1 Re3 62.74(2) . .
Re1 Se1 Re3 62.97(2) . .
Re1 Se2 Re3 63.08(2) . 2_575
Re1 Se2 Re2 62.74(2) . .
Re3 Se2 Re2 62.84(2) 2_575 .
Re3 Se3 Re2 63.111(19) . 2_575
Re3 Se3 Re1 63.01(2) . .
Re2 Se3 Re1 62.99(2) 2_575 .
Re1 Se4 Re3 63.115(18) . 2_575
Re1 Se4 Re2 62.92(2) . 2_575
Re3 Se4 Re2 62.571(18) 2_575 2_575
N1 C1 Re1 177.3(7) . .
N2 C2 Re2 176.4(6) . .
N3 C3 Re3 177.1(7) . .
C5A S1A C3A 93.9(3) . .
C4A S2A C5A 95.3(4) . .
C6A S3A C7A 96.0(4) . .
C8A S4A C6A 95.5(4) . .
C7A S5A C9A 97.6(5) . .
C8A S6A C10A 103.5(5) . .
O1A C2A N1A 126.5(7) . .
O1A C2A C3A 119.2(7) . .
N1A C2A C3A 114.3(7) . .
C4A C3A C2A 130.0(7) . .
C4A C3A S1A 117.5(6) . .
C2A C3A S1A 112.5(6) . .
C3A C4A S2A 117.6(6) . .
C6A C5A S2A 121.2(6) . .
C6A C5A S1A 123.2(5) . .
S2A C5A S1A 115.6(4) . .
C5A C6A S3A 124.2(6) . .
C5A C6A S4A 120.5(6) . .
S3A C6A S4A 115.2(4) . .
C8A C7A S3A 116.4(5) . .
C8A C7A S5A 126.9(6) . .
S3A C7A S5A 116.7(5) . .
C7A C8A S4A 116.6(6) . .
C7A C8A S6A 128.6(6) . .
S4A C8A S6A 114.7(5) . .
C10A C9A S5A 119.0(9) . .
C9A C10A S6A 121.2(9) . .
C2A N1A C1A 122.7(7) . .
C5B S1B C3B 94.8(4) . .
C4B S2B C5B 95.3(4) . .
C6B S3B C7B 95.2(4) . .
C6B S4B C8B 95.7(4) . .
C7B S5B C92 100.9(5) . .
C7B S5B C91 98.5(6) . .
C92 S5B C91 30.0(6) . .
C8B S6B C102 103.8(9) . .
C8B S6B C101 98.2(5) . .
C102 S6B C101 25.1(8) . .
O1B C2B N1B 124.9(9) . .
O1B C2B C3B 119.3(7) . .
N1B C2B C3B 115.9(8) . .
C4B C3B C2B 129.5(7) . .
C4B C3B S1B 116.8(7) . .
C2B C3B S1B 113.6(6) . .
C3B C4B S2B 118.0(6) . .
C6B C5B S1B 124.5(6) . .
C6B C5B S2B 120.4(6) . .
S1B C5B S2B 115.1(4) . .
C5B C6B S3B 122.4(6) . .
C5B C6B S4B 121.9(6) . .
S3B C6B S4B 115.7(4) . .
C8B C7B S3B 117.5(6) . .
C8B C7B S5B 128.1(6) . .
S3B C7B S5B 114.4(4) . .
C7B C8B S6B 129.7(6) . .
C7B C8B S4B 115.9(6) . .
S6B C8B S4B 114.4(5) . .
C92 C91 C101 89.3(19) . .
C92 C91 C102 59.8(17) . .
C101 C91 C102 29.5(12) . .
C92 C91 S5B 71.1(14) . .
C101 C91 S5B 127.3(14) . .
C102 C91 S5B 113.3(14) . .
C91 C92 C102 82(2) . .
C91 C92 C101 50.1(15) . .
C102 C92 C101 32.0(12) . .
C91 C92 S5B 78.9(15) . .
C102 C92 S5B 129.5(15) . .
C101 C92 S5B 111.3(10) . .
C102 C101 C91 105(3) . .
C102 C101 C92 65(2) . .
C91 C101 C92 40.6(11) . .
C102 C101 S6B 72(2) . .
C91 C101 S6B 132.6(13) . .
C92 C101 S6B 112.5(9) . .
C101 C102 C92 83(3) . .
C101 C102 C91 45(2) . .
C92 C102 C91 38.1(11) . .
C101 C102 S6B 83(2) . .
C92 C102 S6B 125.2(19) . .
C91 C102 S6B 111.9(19) . .
C2B N1B C1B 119.8(8) . .
C3C S1C C5C 96.4(3) . .
C4C S2C C5C 95.3(3) . .
C7C S3C C6C 94.8(4) . .
C6C S4C C8C 95.1(4) . .
C7C S5C C104 97.4(6) . .
C7C S5C C103 103.6(5) . .
C104 S5C C103 23.9(6) . .
C93 S6C C8C 102.5(7) . .
C93 S6C C94 30.2(7) . .
C8C S6C C94 99.1(5) . .
O1C C2C N1C 122.0(7) . .
O1C C2C C3C 119.7(6) . .
N1C C2C C3C 118.3(6) . .
C4C C3C C2C 128.2(6) . .
C4C C3C S1C 117.1(6) . .
C2C C3C S1C 114.7(5) . .
C3C C4C S2C 117.6(5) . .
C6C C5C S1C 124.6(5) . .
C6C C5C S2C 122.0(6) . .
S1C C5C S2C 113.4(4) . .
C5C C6C S4C 125.9(6) . .
C5C C6C S3C 119.6(6) . .
S4C C6C S3C 114.5(4) . .
C8C C7C S5C 129.6(6) . .
C8C C7C S3C 117.5(6) . .
S5C C7C S3C 112.9(4) . .
C7C C8C S6C 128.0(6) . .
C7C C8C S4C 117.4(6) . .
S6C C8C S4C 114.6(4) . .
C94 C93 C103 77(2) . .
C94 C93 C104 47.9(16) . .
C103 C93 C104 29.8(8) . .
C94 C93 S6C 83.6(14) . .
C103 C93 S6C 130.8(15) . .
C104 C93 S6C 111.5(13) . .
C93 C94 C104 93(2) . .
C93 C94 C103 64.0(16) . .
C104 C94 C103 30.0(12) . .
C93 C94 S6C 66.2(14) . .
C104 C94 S6C 124.5(15) . .
C103 C94 S6C 113.5(11) . .
C104 C103 C93 86(2) . .
C104 C103 C94 48(2) . .
C93 C103 C94 39.1(10) . .
C104 C103 S5C 77(2) . .
C93 C103 S5C 122.8(12) . .
C94 C103 S5C 111.3(11) . .
C103 C104 C94 102(3) . .
C103 C104 C93 64(2) . .
C94 C104 C93 39.1(11) . .
C103 C104 S5C 79(2) . .
C94 C104 S5C 135.7(16) . .
C93 C104 S5C 114.8(15) . .
C2C N1C C1C 121.6(7) . .
Cl2B Cl2A C34 77.4(16) . .
Cl2A Cl2B C34 71.8(16) . .
Cl1 C34 Cl2A 116.4(8) . .
Cl1 C34 Cl2B 97.9(12) . .
Cl2A C34 Cl2B 30.8(12) . .
N7 C36 C35 178.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.113(7) .
Re1 Se4 2.5159(8) .
Re1 Se1 2.5204(8) .
Re1 Se2 2.5214(8) .
Re1 Se3 2.5238(9) .
Re1 Re2 2.6296(4) .
Re1 Re2 2.6331(5) 2_575
Re1 Re3 2.6338(5) .
Re1 Re3 2.6383(5) 2_575
Re2 C2 2.116(7) .
Re2 Se3 2.5164(8) 2_575
Re2 Se1 2.5192(8) .
Re2 Se4 2.5290(8) 2_575
Re2 Se2 2.5301(8) .
Re2 Re3 2.6246(4) .
Re2 Re1 2.6331(5) 2_575
Re2 Re3 2.6337(5) 2_575
Re3 C3 2.135(8) .
Re3 Se3 2.5162(7) .
Re3 Se2 2.5222(9) 2_575
Re3 Se1 2.5224(9) .
Re3 Se4 2.5251(7) 2_575
Re3 Re2 2.6337(5) 2_575
Re3 Re1 2.6383(5) 2_575
Se2 Re3 2.5222(9) 2_575
Se3 Re2 2.5164(8) 2_575
Se4 Re3 2.5251(7) 2_575
Se4 Re2 2.5290(8) 2_575
C1 N1 1.137(9) .
C2 N2 1.127(9) .
C3 N3 1.120(10) .
S1A C5A 1.733(7) .
S1A C3A 1.754(7) .
S2A C4A 1.718(7) .
S2A C5A 1.721(7) .
S3A C6A 1.700(7) .
S3A C7A 1.742(8) .
S4A C8A 1.733(8) .
S4A C6A 1.735(8) .
S5A C7A 1.744(7) .
S5A C9A 1.843(13) .
S6A C8A 1.746(8) .
S6A C10A 1.768(12) .
C1A N1A 1.460(9) .
C2A O1A 1.224(9) .
C2A N1A 1.338(9) .
C2A C3A 1.497(10) .
C3A C4A 1.316(10) .
C5A C6A 1.384(9) .
C7A C8A 1.348(11) .
C9A C10A 1.382(17) .
S1B C5B 1.721(9) .
S1B C3B 1.751(7) .
S2B C4B 1.708(9) .
S2B C5B 1.743(7) .
S3B C6B 1.719(7) .
S3B C7B 1.748(8) .
S4B C6B 1.719(8) .
S4B C8B 1.757(8) .
S5B C7B 1.756(7) .
S5B C92 1.819(13) .
S5B C91 1.89(2) .
S6B C8B 1.750(9) .
S6B C102 1.77(2) .
S6B C101 1.850(12) .
C1B N1B 1.459(12) .
C2B O1B 1.236(10) .
C2B N1B 1.325(10) .
C2B C3B 1.493(12) .
C3B C4B 1.331(11) .
C5B C6B 1.379(10) .
C7B C8B 1.336(11) .
C91 C92 0.96(2) .
C91 C101 1.13(2) .
C91 C102 1.54(3) .
C92 C102 1.35(3) .
C92 C101 1.48(2) .
C101 C102 0.79(3) .
S1C C3C 1.745(7) .
S1C C5C 1.745(8) .
S2C C4C 1.745(8) .
S2C C5C 1.785(7) .
S3C C7C 1.762(8) .
S3C C6C 1.766(7) .
S4C C6C 1.735(8) .
S4C C8C 1.773(7) .
S5C C7C 1.756(7) .
S5C C104 1.813(19) .
S5C C103 1.827(16) .
S6C C93 1.740(17) .
S6C C8C 1.756(8) .
S6C C94 1.890(14) .
C1C N1C 1.441(10) .
C2C O1C 1.250(9) .
C2C N1C 1.335(9) .
C2C C3C 1.471(11) .
C3C C4C 1.347(10) .
C5C C6C 1.335(10) .
C7C C8C 1.314(10) .
C93 C94 0.96(2) .
C93 C103 1.36(2) .
C93 C104 1.52(3) .
C94 C104 1.13(2) .
C94 C103 1.48(2) .
C103 C104 0.755(18) .
Cl1 C34 1.734(13) .
Cl2A Cl2B 0.94(4) .
Cl2A C34 1.743(14) .
Cl2B C34 1.79(2) .
N7 C36 1.091(12) .
C36 C35 1.471(13) .
