#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114032.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_7114032
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_moiety         '3(C16 H36 N), (Cl6 Re6 S8)'
_chemical_formula_sum            'C48 H108 Cl6 N3 Re6 S8'
_chemical_formula_weight         2313.75
_chemical_name_common            '(TBA)3 (Re6S8Cl6)'
_chemical_name_systematic
; 
tris(tetrabutylammonium) octa-μ-eq-3-sulfido-hexachloro-octahedro-
rhenate(IV)pentarhenate(III)'  
;
_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                96.632(12)
_cell_angle_beta                 106.425(11)
_cell_angle_gamma                103.608(12)
_cell_formula_units_Z            2
_cell_length_a                   12.3773(12)
_cell_length_b                   17.1805(18)
_cell_length_c                   18.1666(18)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     3532.1(7)
_computing_cell_refinement       'SELECT (Stoe IPDS)'
_computing_data_collection       'EXPOSE (Stoe IPDS)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Rotation, Δφ==1.3%'
_diffrn_radiation_detector       'area detector'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13710
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.736
_exptl_absorpt_correction_T_max  0.2574
_exptl_absorpt_correction_T_min  0.0257
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT (Stoe IPDS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2194
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.336
_refine_diff_density_min         -2.166
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         12790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0351P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                11105
_reflns_number_total             13710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205241e.txt
_cod_data_source_block           rad100o
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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        3532.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114032
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
Re1A Re 0.144627(16) 0.073452(13) 0.053206(12) 0.01244(5) Uani 1 1 d .
Re2A Re 0.059099(16) -0.084501(13) 0.029694(13) 0.01236(5) Uani 1 1 d .
Re3A Re -0.042833(16) 0.010467(13) 0.087998(12) 0.01223(5) Uani 1 1 d .
S1A S 0.14937(11) 0.00054(9) 0.15823(8) 0.0166(3) Uani 1 1 d .
S2A S 0.22718(11) -0.02040(9) -0.00540(8) 0.0162(3) Uani 1 1 d .
S3A S 0.03784(11) 0.15543(8) 0.10278(8) 0.0153(3) Uani 1 1 d .
S4A S 0.11907(11) 0.13655(8) -0.05907(8) 0.0151(3) Uani 1 1 d .
Cl2A Cl 0.13454(11) -0.19705(8) 0.06842(8) 0.0193(3) Uani 1 1 d .
Cl1A Cl 0.33622(10) 0.16828(9) 0.12247(8) 0.0197(3) Uani 1 1 d .
Cl3A Cl -0.10211(11) 0.02241(8) 0.20277(8) 0.0191(3) Uani 1 1 d .
Re1B Re 0.124229(16) -0.439657(13) -0.414414(12) 0.01147(5) Uani 1 1 d .
Re2B Re -0.061565(16) -0.413338(13) -0.505475(12) 0.01146(5) Uani 1 1 d .
Re3B Re 0.082919(16) -0.463482(13) -0.565181(12) 0.01148(5) Uani 1 1 d .
S1B S 0.09525(10) -0.55694(9) -0.35556(8) 0.0149(3) Uani 1 1 d .
S2B S 0.24853(10) -0.49053(8) -0.47644(8) 0.0147(3) Uani 1 1 d .
S3B S -0.01843(10) -0.39705(8) -0.36550(8) 0.0152(3) Uani 1 1 d .
S4B S 0.13441(10) -0.33032(8) -0.48524(8) 0.0152(3) Uani 1 1 d .
Cl2B Cl -0.14474(11) -0.30006(8) -0.51700(9) 0.0193(3) Uani 1 1 d .
Cl1B Cl 0.28909(10) -0.36509(8) -0.30090(8) 0.0183(3) Uani 1 1 d .
Cl3B Cl 0.18981(10) -0.41483(9) -0.65163(8) 0.0202(3) Uani 1 1 d .
N1C N 0.0337(4) 0.8107(3) 0.3088(3) 0.0163(10) Uani 1 1 d .
C1C C 0.1352(4) 0.8593(4) 0.2862(3) 0.0168(11) Uani 1 1 d .
H1C1 H 0.1102 0.8546 0.2299 0.020 Uiso 1 1 calc R
H1C2 H 0.1531 0.9164 0.3096 0.020 Uiso 1 1 calc R
C2C C 0.2458(5) 0.8328(4) 0.3109(4) 0.0281(15) Uani 1 1 d .
H2C1 H 0.2310 0.7773 0.2840 0.034 Uiso 1 1 calc R
H2C2 H 0.2690 0.8337 0.3667 0.034 Uiso 1 1 calc R
C3C C 0.3459(5) 0.8898(4) 0.2915(4) 0.0250(13) Uani 1 1 d .
H3C1 H 0.4106 0.8656 0.2981 0.030 Uiso 1 1 calc R
H3C2 H 0.3183 0.8942 0.2370 0.030 Uiso 1 1 calc R
C4C C 0.3906(5) 0.9746(5) 0.3420(5) 0.0376(17) Uani 1 1 d .
H4C1 H 0.3306 1.0022 0.3298 0.056 Uiso 1 1 calc R
H4C2 H 0.4590 1.0049 0.3320 0.056 Uiso 1 1 calc R
H4C3 H 0.4104 0.9705 0.3961 0.056 Uiso 1 1 calc R
C5C C -0.0010(5) 0.7208(3) 0.2712(3) 0.0180(12) Uani 1 1 d .
H5C1 H 0.0679 0.7012 0.2861 0.022 Uiso 1 1 calc R
H5C2 H -0.0579 0.6908 0.2925 0.022 Uiso 1 1 calc R
C6C C -0.0524(5) 0.7012(4) 0.1829(4) 0.0224(12) Uani 1 1 d .
H6C1 H -0.0022 0.7366 0.1607 0.027 Uiso 1 1 calc R
H6C2 H -0.1291 0.7108 0.1672 0.027 Uiso 1 1 calc R
C7C C -0.0638(5) 0.6122(4) 0.1522(4) 0.0274(14) Uani 1 1 d .
H7C1 H 0.0136 0.6037 0.1663 0.033 Uiso 1 1 calc R
H7C2 H -0.1103 0.5774 0.1771 0.033 Uiso 1 1 calc R
C8C C -0.1201(7) 0.5881(5) 0.0649(5) 0.0450(19) Uani 1 1 d .
H8C1 H -0.1998 0.5908 0.0511 0.067 Uiso 1 1 calc R
H8C2 H -0.1192 0.5334 0.0476 0.067 Uiso 1 1 calc R
H8C3 H -0.0774 0.6248 0.0401 0.067 Uiso 1 1 calc R
C9C C 0.0666(5) 0.8152(4) 0.3959(3) 0.0179(12) Uani 1 1 d .
H9C1 H -0.0018 0.7852 0.4073 0.022 Uiso 1 1 calc R
H9C2 H 0.1266 0.7873 0.4111 0.022 Uiso 1 1 calc R
C10C C 0.1110(5) 0.8995(4) 0.4469(4) 0.0210(12) Uani 1 1 d .
H10A H 0.0591 0.9320 0.4268 0.025 Uiso 1 1 calc R
H10B H 0.1885 0.9262 0.4456 0.025 Uiso 1 1 calc R
C11C C 0.1166(5) 0.8942(4) 0.5311(4) 0.0247(13) Uani 1 1 d .
H11A H 0.0385 0.8679 0.5317 0.030 Uiso 1 1 calc R
H11B H 0.1666 0.8600 0.5499 0.030 Uiso 1 1 calc R
C12C C 0.1624(7) 0.9753(5) 0.5859(4) 0.0388(17) Uani 1 1 d .
H12A H 0.2440 0.9979 0.5923 0.058 Uiso 1 1 calc R
H12B H 0.1535 0.9684 0.6357 0.058 Uiso 1 1 calc R
H12C H 0.1191 1.0117 0.5647 0.058 Uiso 1 1 calc R
C13C C -0.0671(4) 0.8471(4) 0.2797(3) 0.0180(12) Uani 1 1 d .
H13A H -0.0873 0.8413 0.2233 0.022 Uiso 1 1 calc R
H13B H -0.0406 0.9051 0.3019 0.022 Uiso 1 1 calc R
C14C C -0.1775(4) 0.8093(4) 0.2990(4) 0.0196(12) Uani 1 1 d .
H14A H -0.1642 0.8257 0.3545 0.024 Uiso 1 1 calc R
H14B H -0.1964 0.7502 0.2867 0.024 Uiso 1 1 calc R
C15C C -0.2799(4) 0.8374(4) 0.2516(4) 0.0205(12) Uani 1 1 d .
H15A H -0.2981 0.8158 0.1964 0.025 Uiso 1 1 calc R
H15B H -0.2567 0.8966 0.2593 0.025 Uiso 1 1 calc R
C16C C -0.3894(5) 0.8094(4) 0.2753(4) 0.0317(15) Uani 1 1 d .
H16A H -0.4126 0.7509 0.2679 0.048 Uiso 1 1 calc R
H16B H -0.4518 0.8271 0.2436 0.048 Uiso 1 1 calc R
H16C H -0.3727 0.8325 0.3294 0.048 Uiso 1 1 calc R
N1D N 0.3298(4) 0.3279(3) 0.3223(3) 0.0151(9) Uani 1 1 d .
C1D C 0.2730(4) 0.3290(3) 0.2369(3) 0.0169(11) Uani 1 1 d .
H1D1 H 0.2495 0.2737 0.2071 0.020 Uiso 1 1 calc R
H1D2 H 0.3313 0.3618 0.2184 0.020 Uiso 1 1 calc R
C2D C 0.1670(4) 0.3618(4) 0.2199(3) 0.0179(12) Uani 1 1 d .
H2D1 H 0.1824 0.4100 0.2590 0.021 Uiso 1 1 calc R
H2D2 H 0.0999 0.3211 0.2226 0.021 Uiso 1 1 calc R
C3D C 0.1392(5) 0.3836(4) 0.1387(4) 0.0233(13) Uani 1 1 d .
H3D1 H 0.2067 0.4241 0.1360 0.028 Uiso 1 1 calc R
H3D2 H 0.1240 0.3353 0.0996 0.028 Uiso 1 1 calc R
C4D C 0.0335(6) 0.4169(5) 0.1205(5) 0.0398(18) Uani 1 1 d .
H4D1 H -0.0345 0.3755 0.1195 0.060 Uiso 1 1 calc R
H4D2 H 0.0207 0.4326 0.0704 0.060 Uiso 1 1 calc R
H4D3 H 0.0474 0.4636 0.1600 0.060 Uiso 1 1 calc R
C5D C 0.2434(4) 0.2751(4) 0.3540(4) 0.0188(12) Uani 1 1 d .
H5D1 H 0.1743 0.2947 0.3449 0.023 Uiso 1 1 calc R
H5D2 H 0.2789 0.2824 0.4102 0.023 Uiso 1 1 calc R
C6D C 0.2043(5) 0.1837(4) 0.3191(4) 0.0212(12) Uani 1 1 d .
H6D1 H 0.2720 0.1659 0.3161 0.025 Uiso 1 1 calc R
H6D2 H 0.1502 0.1738 0.2663 0.025 Uiso 1 1 calc R
C7D C 0.1446(5) 0.1344(4) 0.3687(4) 0.0269(14) Uani 1 1 d .
H7D1 H 0.0859 0.1589 0.3790 0.032 Uiso 1 1 calc R
H7D2 H 0.1043 0.0794 0.3390 0.032 Uiso 1 1 calc R
C8D C 0.2290(6) 0.1298(4) 0.4464(4) 0.0288(14) Uani 1 1 d .
H8D1 H 0.2853 0.1033 0.4368 0.043 Uiso 1 1 calc R
H8D2 H 0.1858 0.0991 0.4750 0.043 Uiso 1 1 calc R
H8D3 H 0.2690 0.1839 0.4764 0.043 Uiso 1 1 calc R
C9D C 0.3701(5) 0.4132(4) 0.3729(3) 0.0193(12) Uani 1 1 d .
H9D1 H 0.4205 0.4115 0.4240 0.023 Uiso 1 1 calc R
H9D2 H 0.3016 0.4269 0.3801 0.023 Uiso 1 1 calc R
C10D C 0.4356(5) 0.4816(4) 0.3417(4) 0.0206(12) Uani 1 1 d .
H10C H 0.4995 0.4666 0.3284 0.025 Uiso 1 1 calc R
H10D H 0.3828 0.4907 0.2948 0.025 Uiso 1 1 calc R
C11D C 0.4837(5) 0.5591(4) 0.4043(3) 0.0196(12) Uani 1 1 d .
H11C H 0.4218 0.5678 0.4244 0.024 Uiso 1 1 calc R
H11D H 0.5460 0.5524 0.4474 0.024 Uiso 1 1 calc R
C12D C 0.5310(5) 0.6333(4) 0.3730(4) 0.0300(14) Uani 1 1 d .
H12D H 0.5907 0.6243 0.3517 0.045 Uiso 1 1 calc R
H12E H 0.5639 0.6803 0.4148 0.045 Uiso 1 1 calc R
H12F H 0.4684 0.6424 0.3328 0.045 Uiso 1 1 calc R
C13D C 0.4351(4) 0.2946(4) 0.3268(3) 0.0179(12) Uani 1 1 d .
H13C H 0.4918 0.3329 0.3113 0.022 Uiso 1 1 calc R
H13D H 0.4090 0.2436 0.2894 0.022 Uiso 1 1 calc R
C14D C 0.4963(5) 0.2798(4) 0.4071(4) 0.0217(13) Uani 1 1 d .
H14C H 0.4395 0.2655 0.4343 0.026 Uiso 1 1 calc R
H14D H 0.5555 0.3295 0.4377 0.026 Uiso 1 1 calc R
C15D C 0.5544(5) 0.2109(4) 0.4001(4) 0.0259(14) Uani 1 1 d .
H15C H 0.4980 0.1637 0.3629 0.031 Uiso 1 1 calc R
H15D H 0.6195 0.2286 0.3804 0.031 Uiso 1 1 calc R
C16D C 0.5992(6) 0.1867(5) 0.4786(4) 0.0387(18) Uani 1 1 d .
H16D H 0.6549 0.2333 0.5156 0.058 Uiso 1 1 calc R
H16E H 0.6364 0.1443 0.4726 0.058 Uiso 1 1 calc R
H16F H 0.5345 0.1672 0.4973 0.058 Uiso 1 1 calc R
N1E N 0.6207(4) 0.2786(3) 0.0336(3) 0.0206(11) Uani 1 1 d .
C1E C 0.7220(5) 0.2615(4) 0.0926(4) 0.0221(13) Uani 1 1 d .
H1E1 H 0.7750 0.3135 0.1232 0.027 Uiso 1 1 calc R
H1E2 H 0.7645 0.2367 0.0638 0.027 Uiso 1 1 calc R
C2E C 0.6952(5) 0.2078(4) 0.1490(4) 0.0207(12) Uani 1 1 d .
H2E1 H 0.6571 0.1518 0.1214 0.025 Uiso 1 1 calc R
H2E2 H 0.6428 0.2262 0.1733 0.025 Uiso 1 1 calc R
C3E C 0.8106(5) 0.2128(4) 0.2115(4) 0.0230(13) Uani 1 1 d .
H3E1 H 0.8566 0.1866 0.1871 0.028 Uiso 1 1 calc R
H3E2 H 0.8545 0.2698 0.2310 0.028 Uiso 1 1 calc R
C4E C 0.7972(6) 0.1743(4) 0.2796(4) 0.0292(14) Uani 1 1 d .
H4E1 H 0.7496 0.1985 0.3033 0.044 Uiso 1 1 calc R
H4E2 H 0.8731 0.1831 0.3174 0.044 Uiso 1 1 calc R
H4E3 H 0.7602 0.1168 0.2618 0.044 Uiso 1 1 calc R
C5E C 0.6740(5) 0.3227(4) -0.0208(3) 0.0194(12) Uani 1 1 d .
H5E1 H 0.7089 0.2868 -0.0455 0.023 Uiso 1 1 calc R
H5E2 H 0.7371 0.3701 0.0107 0.023 Uiso 1 1 calc R
C6E C 0.5917(5) 0.3511(4) -0.0849(4) 0.0237(13) Uani 1 1 d .
H6E1 H 0.5316 0.3042 -0.1200 0.028 Uiso 1 1 calc R
H6E2 H 0.5533 0.3855 -0.0617 0.028 Uiso 1 1 calc R
C7E C 0.6614(5) 0.3988(4) -0.1307(4) 0.0258(13) Uani 1 1 d .
H7E1 H 0.6096 0.4211 -0.1677 0.031 Uiso 1 1 calc R
H7E2 H 0.7230 0.4443 -0.0945 0.031 Uiso 1 1 calc R
C8E C 0.7165(5) 0.3477(5) -0.1750(4) 0.0314(16) Uani 1 1 d .
H8E1 H 0.7735 0.3296 -0.1384 0.047 Uiso 1 1 calc R
H8E2 H 0.7541 0.3801 -0.2052 0.047 Uiso 1 1 calc R
H8E3 H 0.6566 0.3012 -0.2093 0.047 Uiso 1 1 calc R
C9E C 0.5620(5) 0.3306(4) 0.0744(4) 0.0247(14) Uani 1 1 d .
H9E1 H 0.4902 0.3324 0.0362 0.030 Uiso 1 1 calc R
H9E2 H 0.5400 0.3036 0.1141 0.030 Uiso 1 1 calc R
C10E C 0.6348(5) 0.4178(4) 0.1127(4) 0.0246(13) Uani 1 1 d .
H10E H 0.6590 0.4456 0.0741 0.030 Uiso 1 1 calc R
H10F H 0.7048 0.4172 0.1534 0.030 Uiso 1 1 calc R
C11E C 0.5637(6) 0.4639(5) 0.1484(4) 0.0322(16) Uani 1 1 d .
H11E H 0.4934 0.4639 0.1076 0.039 Uiso 1 1 calc R
H11F H 0.5395 0.4357 0.1868 0.039 Uiso 1 1 calc R
C12E C 0.6322(6) 0.5499(5) 0.1865(4) 0.044(2) Uani 1 1 d .
H12G H 0.7027 0.5503 0.2262 0.066 Uiso 1 1 calc R
H12H H 0.5858 0.5758 0.2098 0.066 Uiso 1 1 calc R
H12I H 0.6522 0.5790 0.1479 0.066 Uiso 1 1 calc R
C13E C 0.5249(5) 0.1998(4) -0.0108(4) 0.0248(13) Uani 1 1 d .
H13E H 0.4991 0.1711 0.0268 0.030 Uiso 1 1 calc R
H13F H 0.4582 0.2141 -0.0432 0.030 Uiso 1 1 calc R
C14E C 0.5616(5) 0.1425(4) -0.0623(4) 0.0239(13) Uani 1 1 d .
H14E H 0.6329 0.1321 -0.0317 0.029 Uiso 1 1 calc R
H14F H 0.5780 0.1680 -0.1043 0.029 Uiso 1 1 calc R
C15E C 0.4653(5) 0.0617(4) -0.0968(4) 0.0309(15) Uani 1 1 d .
H15E H 0.4580 0.0320 -0.0554 0.037 Uiso 1 1 calc R
H15F H 0.3909 0.0727 -0.1199 0.037 Uiso 1 1 calc R
C16E C 0.4922(6) 0.0097(4) -0.1585(5) 0.0375(17) Uani 1 1 d .
H16G H 0.4983 0.0386 -0.2000 0.056 Uiso 1 1 calc R
H16H H 0.4304 -0.0404 -0.1791 0.056 Uiso 1 1 calc R
H16I H 0.5652 -0.0021 -0.1356 0.056 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'
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'
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
S1A Re1A S4A 173.79(5) . .
S1A Re1A S2A 89.61(5) . .
S4A Re1A S2A 90.33(5) . .
S1A Re1A S3A 90.14(5) . .
S4A Re1A S3A 89.13(5) . .
S2A Re1A S3A 172.69(5) . .
S1A Re1A Cl1A 92.98(5) . .
S4A Re1A Cl1A 93.23(5) . .
S2A Re1A Cl1A 92.47(5) . .
S3A Re1A Cl1A 94.85(5) . .
S1A Re1A Re3A 117.29(4) . 2
S4A Re1A Re3A 57.81(4) . 2
S2A Re1A Re3A 57.50(3) . 2
S3A Re1A Re3A 116.44(3) . 2
Cl1A Re1A Re3A 134.67(4) . 2
S1A Re1A Re3A 57.70(3) . .
S4A Re1A Re3A 117.04(3) . .
S2A Re1A Re3A 116.79(3) . .
S3A Re1A Re3A 57.31(3) . .
Cl1A Re1A Re3A 136.01(4) . .
Re3A Re1A Re3A 89.309(16) 2 .
S1A Re1A Re2A 57.41(4) . .
S4A Re1A Re2A 117.69(4) . .
S2A Re1A Re2A 57.21(3) . .
S3A Re1A Re2A 116.90(3) . .
Cl1A Re1A Re2A 134.26(3) . .
Re3A Re1A Re2A 59.922(15) 2 .
Re3A Re1A Re2A 59.633(13) . .
S1A Re1A Re2A 117.44(3) . 2
S4A Re1A Re2A 57.31(3) . 2
S2A Re1A Re2A 117.18(4) . 2
S3A Re1A Re2A 56.76(3) . 2
Cl1A Re1A Re2A 135.88(3) . 2
Re3A Re1A Re2A 59.720(13) 2 2
Re3A Re1A Re2A 59.765(11) . 2
Re2A Re1A Re2A 89.858(17) . 2
S3A Re2A S1A 173.22(4) 2 .
S3A Re2A S4A 89.27(5) 2 2
S1A Re2A S4A 90.92(5) . 2
S3A Re2A S2A 89.81(5) 2 .
S1A Re2A S2A 89.22(5) . .
S4A Re2A S2A 173.30(4) 2 .
S3A Re2A Cl2A 92.96(5) 2 .
S1A Re2A Cl2A 93.80(5) . .
S4A Re2A Cl2A 92.66(4) 2 .
S2A Re2A Cl2A 94.01(4) . .
S3A Re2A Re3A 117.12(3) 2 .
S1A Re2A Re3A 57.70(3) . .
S4A Re2A Re3A 57.71(3) 2 .
S2A Re2A Re3A 117.15(3) . .
Cl2A Re2A Re3A 134.99(3) . .
S3A Re2A Re3A 57.56(3) 2 2
S1A Re2A Re3A 116.58(3) . 2
S4A Re2A Re3A 116.82(3) 2 2
S2A Re2A Re3A 57.40(3) . 2
Cl2A Re2A Re3A 135.55(3) . 2
Re3A Re2A Re3A 89.451(13) . 2
S3A Re2A Re1A 117.27(4) 2 .
S1A Re2A Re1A 56.89(3) . .
S4A Re2A Re1A 117.73(3) 2 .
S2A Re2A Re1A 57.13(3) . .
Cl2A Re2A Re1A 135.59(3) . .
Re3A Re2A Re1A 60.065(11) . .
Re3A Re2A Re1A 59.735(14) 2 .
S3A Re2A Re1A 57.38(3) 2 2
S1A Re2A Re1A 117.44(3) . 2
S4A Re2A Re1A 56.90(3) 2 2
S2A Re2A Re1A 117.32(3) . 2
Cl2A Re2A Re1A 134.27(4) . 2
Re3A Re2A Re1A 59.783(13) . 2
Re3A Re2A Re1A 59.948(12) 2 2
Re1A Re2A Re1A 90.142(17) . 2
Cl3A Re3A S2A 92.49(5) . 2
Cl3A Re3A S3A 94.16(5) . .
S2A Re3A S3A 89.37(5) 2 .
Cl3A Re3A S1A 93.87(5) . .
S2A Re3A S1A 173.61(5) 2 .
S3A Re3A S1A 89.64(5) . .
Cl3A Re3A S4A 92.41(5) . 2
S2A Re3A S4A 89.75(5) 2 2
S3A Re3A S4A 173.40(5) . 2
S1A Re3A S4A 90.52(5) . 2
Cl3A Re3A Re2A 134.51(3) . .
S2A Re3A Re2A 117.78(4) 2 .
S3A Re3A Re2A 117.58(3) . .
S1A Re3A Re2A 57.42(4) . .
S4A Re3A Re2A 57.38(3) 2 .
Cl3A Re3A Re1A 133.60(4) . 2
S2A Re3A Re1A 57.33(4) 2 2
S3A Re3A Re1A 117.28(4) . 2
S1A Re3A Re1A 117.86(4) . 2
S4A Re3A Re1A 57.07(3) 2 2
Re2A Re3A Re1A 60.497(12) . 2
Cl3A Re3A Re2A 134.93(3) . 2
S2A Re3A Re2A 57.31(3) 2 2
S3A Re3A Re2A 56.96(4) . 2
S1A Re3A Re2A 117.15(3) . 2
S4A Re3A Re2A 117.37(4) 2 2
Re2A Re3A Re2A 90.549(13) . 2
Re1A Re3A Re2A 60.343(12) 2 2
Cl3A Re3A Re1A 135.71(4) . .
S2A Re3A Re1A 117.57(3) 2 .
S3A Re3A Re1A 57.33(3) . .
S1A Re3A Re1A 56.89(3) . .
S4A Re3A Re1A 117.63(3) 2 .
Re2A Re3A Re1A 60.302(12) . .
Re1A Re3A Re1A 90.691(16) 2 .
Re2A Re3A Re1A 60.287(12) 2 .
Re1A S1A Re2A 65.71(4) . .
Re1A S1A Re3A 65.41(3) . .
Re2A S1A Re3A 64.88(4) . .
Re1A S2A Re3A 65.18(3) . 2
Re1A S2A Re2A 65.66(3) . .
Re3A S2A Re2A 65.28(3) 2 .
Re2A S3A Re3A 65.48(4) 2 .
Re2A S3A Re1A 65.86(4) 2 .
Re3A S3A Re1A 65.36(4) . .
Re1A S4A Re2A 65.79(3) . 2
Re1A S4A Re3A 65.12(4) . 2
Re2A S4A Re3A 64.91(3) 2 2
S1B Re1B S4B 173.68(5) . .
S1B Re1B S2B 90.73(4) . .
S4B Re1B S2B 89.38(4) . .
S1B Re1B S3B 89.27(4) . .
S4B Re1B S3B 89.90(4) . .
S2B Re1B S3B 173.48(5) . .
S1B Re1B Cl1B 91.18(5) . .
S4B Re1B Cl1B 95.13(5) . .
S2B Re1B Cl1B 92.17(5) . .
S3B Re1B Cl1B 94.35(5) . .
S1B Re1B Re2B 57.82(4) . 2_544
S4B Re1B Re2B 117.30(4) . 2_544
S2B Re1B Re2B 57.76(3) . 2_544
S3B Re1B Re2B 117.13(4) . 2_544
Cl1B Re1B Re2B 133.03(3) . 2_544
S1B Re1B Re2B 117.05(3) . .
S4B Re1B Re2B 57.52(3) . .
S2B Re1B Re2B 116.92(3) . .
S3B Re1B Re2B 57.56(3) . .
Cl1B Re1B Re2B 137.39(3) . .
Re2B Re1B Re2B 89.577(17) 2_544 .
S1B Re1B Re3B 117.86(4) . .
S4B Re1B Re3B 57.26(4) . .
S2B Re1B Re3B 57.14(3) . .
S3B Re1B Re3B 117.35(3) . .
Cl1B Re1B Re3B 135.45(3) . .
Re2B Re1B Re3B 60.082(14) 2_544 .
Re2B Re1B Re3B 59.814(12) . .
S1B Re1B Re3B 57.15(3) . 2_544
S4B Re1B Re3B 117.43(3) . 2_544
S2B Re1B Re3B 117.62(4) . 2_544
S3B Re1B Re3B 57.26(3) . 2_544
Cl1B Re1B Re3B 134.28(3) . 2_544
Re2B Re1B Re3B 59.910(14) 2_544 2_544
Re2B Re1B Re3B 59.930(12) . 2_544
Re3B Re1B Re3B 90.193(17) . 2_544
S1B Re2B S4B 90.24(5) 2_544 .
S1B Re2B Cl2B 91.71(5) 2_544 .
S4B Re2B Cl2B 93.57(4) . .
S1B Re2B S2B 89.94(5) 2_544 2_544
S4B Re2B S2B 173.45(4) . 2_544
Cl2B Re2B S2B 92.97(4) . 2_544
S1B Re2B S3B 173.29(4) 2_544 .
S4B Re2B S3B 89.41(5) . .
Cl2B Re2B S3B 95.00(5) . .
S2B Re2B S3B 89.65(5) 2_544 .
S1B Re2B Re1B 56.98(3) 2_544 2_544
S4B Re2B Re1B 117.66(4) . 2_544
Cl2B Re2B Re1B 133.28(4) . 2_544
S2B Re2B Re1B 57.36(3) 2_544 2_544
S3B Re2B Re1B 117.55(4) . 2_544
S1B Re2B Re3B 57.10(3) 2_544 .
S4B Re2B Re3B 57.28(3) . .
Cl2B Re2B Re3B 133.56(3) . .
S2B Re2B Re3B 117.75(3) 2_544 .
S3B Re2B Re3B 117.48(3) . .
Re1B Re2B Re3B 60.427(12) 2_544 .
S1B Re2B Re1B 117.29(3) 2_544 .
S4B Re2B Re1B 57.05(3) . .
Cl2B Re2B Re1B 136.28(4) . .
S2B Re2B Re1B 117.30(3) 2_544 .
S3B Re2B Re1B 57.26(3) . .
Re1B Re2B Re1B 90.423(17) 2_544 .
Re3B Re2B Re1B 60.245(11) . .
S1B Re2B Re3B 117.24(4) 2_544 2_544
S4B Re2B Re3B 117.25(3) . 2_544
Cl2B Re2B Re3B 135.80(3) . 2_544
S2B Re2B Re3B 57.10(3) 2_544 2_544
S3B Re2B Re3B 57.28(3) . 2_544
Re1B Re2B Re3B 60.297(11) 2_544 2_544
Re3B Re2B Re3B 90.616(13) . 2_544
Re1B Re2B Re3B 60.229(13) . 2_544
S1B Re3B S4B 90.72(5) 2_544 .
S1B Re3B S2B 173.32(4) 2_544 .
S4B Re3B S2B 89.30(5) . .
S1B Re3B S3B 89.03(5) 2_544 2_544
S4B Re3B S3B 172.89(4) . 2_544
S2B Re3B S3B 90.12(5) . 2_544
S1B Re3B Cl3B 92.73(4) 2_544 .
S4B Re3B Cl3B 93.43(5) . .
S2B Re3B Cl3B 93.94(4) . .
S3B Re3B Cl3B 93.68(5) 2_544 .
S1B Re3B Re2B 57.64(3) 2_544 .
S4B Re3B Re2B 57.49(3) . .
S2B Re3B Re2B 117.17(3) . .
S3B Re3B Re2B 116.81(3) 2_544 .
Cl3B Re3B Re2B 134.63(3) . .
S1B Re3B Re2B 116.67(3) 2_544 2_544
S4B Re3B Re2B 116.58(3) . 2_544
S2B Re3B Re2B 57.62(3) . 2_544
S3B Re3B Re2B 57.50(3) 2_544 2_544
Cl3B Re3B Re2B 135.99(3) . 2_544
Re2B Re3B Re2B 89.384(13) . 2_544
S1B Re3B Re1B 117.52(3) 2_544 .
S4B Re3B Re1B 57.00(3) . .
S2B Re3B Re1B 57.27(3) . .
S3B Re3B Re1B 117.09(4) 2_544 .
Cl3B Re3B Re1B 135.46(4) . .
Re2B Re3B Re1B 59.941(12) . .
Re2B Re3B Re1B 59.620(13) 2_544 .
S1B Re3B Re1B 56.85(3) 2_544 2_544
S4B Re3B Re1B 117.11(3) . 2_544
S2B Re3B Re1B 117.43(3) . 2_544
S3B Re3B Re1B 57.18(3) 2_544 2_544
Cl3B Re3B Re1B 134.72(4) . 2_544
Re2B Re3B Re1B 59.663(12) . 2_544
Re2B Re3B Re1B 59.841(12) 2_544 2_544
Re1B Re3B Re1B 89.807(17) . 2_544
Re1B S1B Re3B 66.00(3) . 2_544
Re1B S1B Re2B 65.20(4) . 2_544
Re3B S1B Re2B 65.27(4) 2_544 2_544
Re1B S2B Re3B 65.60(3) . .
Re1B S2B Re2B 64.88(3) . 2_544
Re3B S2B Re2B 65.28(3) . 2_544
Re1B S3B Re3B 65.56(4) . 2_544
Re1B S3B Re2B 65.18(4) . .
Re3B S3B Re2B 65.21(4) 2_544 .
Re1B S4B Re3B 65.74(4) . .
Re1B S4B Re2B 65.43(4) . .
Re3B S4B Re2B 65.23(4) . .
C9C N1C C13C 111.2(4) . .
C9C N1C C5C 106.7(4) . .
C13C N1C C5C 110.6(4) . .
C9C N1C C1C 111.5(4) . .
C13C N1C C1C 106.2(4) . .
C5C N1C C1C 110.8(4) . .
C2C C1C N1C 114.6(4) . .
C2C C1C H1C1 108.6 . .
N1C C1C H1C1 108.6 . .
C2C C1C H1C2 108.6 . .
N1C C1C H1C2 108.6 . .
H1C1 C1C H1C2 107.6 . .
C1C C2C C3C 110.7(5) . .
C1C C2C H2C1 109.5 . .
C3C C2C H2C1 109.5 . .
C1C C2C H2C2 109.5 . .
C3C C2C H2C2 109.5 . .
H2C1 C2C H2C2 108.1 . .
C4C C3C C2C 113.3(6) . .
C4C C3C H3C1 108.9 . .
C2C C3C H3C1 108.9 . .
C4C C3C H3C2 108.9 . .
C2C C3C H3C2 108.9 . .
H3C1 C3C H3C2 107.7 . .
C3C C4C H4C1 109.5 . .
C3C C4C H4C2 109.5 . .
H4C1 C4C H4C2 109.5 . .
C3C C4C H4C3 109.5 . .
H4C1 C4C H4C3 109.5 . .
H4C2 C4C H4C3 109.5 . .
C6C C5C N1C 115.6(5) . .
C6C C5C H5C1 108.4 . .
N1C C5C H5C1 108.4 . .
C6C C5C H5C2 108.4 . .
N1C C5C H5C2 108.4 . .
H5C1 C5C H5C2 107.4 . .
C5C C6C C7C 110.1(5) . .
C5C C6C H6C1 109.6 . .
C7C C6C H6C1 109.6 . .
C5C C6C H6C2 109.6 . .
C7C C6C H6C2 109.6 . .
H6C1 C6C H6C2 108.2 . .
C8C C7C C6C 112.3(6) . .
C8C C7C H7C1 109.1 . .
C6C C7C H7C1 109.1 . .
C8C C7C H7C2 109.1 . .
C6C C7C H7C2 109.1 . .
H7C1 C7C H7C2 107.9 . .
C7C C8C H8C1 109.5 . .
C7C C8C H8C2 109.5 . .
H8C1 C8C H8C2 109.5 . .
C7C C8C H8C3 109.5 . .
H8C1 C8C H8C3 109.5 . .
H8C2 C8C H8C3 109.5 . .
C10C C9C N1C 116.8(5) . .
C10C C9C H9C1 108.1 . .
N1C C9C H9C1 108.1 . .
C10C C9C H9C2 108.1 . .
N1C C9C H9C2 108.1 . .
H9C1 C9C H9C2 107.3 . .
C9C C10C C11C 110.5(5) . .
C9C C10C H10A 109.6 . .
C11C C10C H10A 109.6 . .
C9C C10C H10B 109.6 . .
C11C C10C H10B 109.6 . .
H10A C10C H10B 108.1 . .
C12C C11C C10C 113.8(5) . .
C12C C11C H11A 108.8 . .
C10C C11C H11A 108.8 . .
C12C C11C H11B 108.8 . .
C10C C11C H11B 108.8 . .
H11A C11C H11B 107.7 . .
C11C C12C H12A 109.5 . .
C11C C12C H12B 109.5 . .
H12A C12C H12B 109.5 . .
C11C C12C H12C 109.5 . .
H12A C12C H12C 109.5 . .
H12B C12C H12C 109.5 . .
N1C C13C C14C 115.0(4) . .
N1C C13C H13A 108.5 . .
C14C C13C H13A 108.5 . .
N1C C13C H13B 108.5 . .
C14C C13C H13B 108.5 . .
H13A C13C H13B 107.5 . .
C13C C14C C15C 109.7(4) . .
C13C C14C H14A 109.7 . .
C15C C14C H14A 109.7 . .
C13C C14C H14B 109.7 . .
C15C C14C H14B 109.7 . .
H14A C14C H14B 108.2 . .
C14C C15C C16C 112.0(5) . .
C14C C15C H15A 109.2 . .
C16C C15C H15A 109.2 . .
C14C C15C H15B 109.2 . .
C16C C15C H15B 109.2 . .
H15A C15C H15B 107.9 . .
C15C C16C H16A 109.5 . .
C15C C16C H16B 109.5 . .
H16A C16C H16B 109.5 . .
C15C C16C H16C 109.5 . .
H16A C16C H16C 109.5 . .
H16B C16C H16C 109.5 . .
C1D N1D C5D 110.9(4) . .
C1D N1D C9D 111.5(4) . .
C5D N1D C9D 106.6(4) . .
C1D N1D C13D 106.8(4) . .
C5D N1D C13D 111.1(4) . .
C9D N1D C13D 110.0(4) . .
N1D C1D C2D 115.1(4) . .
N1D C1D H1D1 108.5 . .
C2D C1D H1D1 108.5 . .
N1D C1D H1D2 108.5 . .
C2D C1D H1D2 108.5 . .
H1D1 C1D H1D2 107.5 . .
C1D C2D C3D 110.5(4) . .
C1D C2D H2D1 109.5 . .
C3D C2D H2D1 109.6 . .
C1D C2D H2D2 109.6 . .
C3D C2D H2D2 109.5 . .
H2D1 C2D H2D2 108.1 . .
C4D C3D C2D 111.4(5) . .
C4D C3D H3D1 109.3 . .
C2D C3D H3D1 109.3 . .
C4D C3D H3D2 109.3 . .
C2D C3D H3D2 109.3 . .
H3D1 C3D H3D2 108.0 . .
C3D C4D H4D1 109.5 . .
C3D C4D H4D2 109.5 . .
H4D1 C4D H4D2 109.5 . .
C3D C4D H4D3 109.5 . .
H4D1 C4D H4D3 109.5 . .
H4D2 C4D H4D3 109.5 . .
N1D C5D C6D 115.5(5) . .
N1D C5D H5D1 108.4 . .
C6D C5D H5D1 108.4 . .
N1D C5D H5D2 108.4 . .
C6D C5D H5D2 108.4 . .
H5D1 C5D H5D2 107.5 . .
C5D C6D C7D 110.9(5) . .
C5D C6D H6D1 109.5 . .
C7D C6D H6D1 109.5 . .
C5D C6D H6D2 109.5 . .
C7D C6D H6D2 109.5 . .
H6D1 C6D H6D2 108.0 . .
C8D C7D C6D 113.8(5) . .
C8D C7D H7D1 108.8 . .
C6D C7D H7D1 108.8 . .
C8D C7D H7D2 108.8 . .
C6D C7D H7D2 108.8 . .
H7D1 C7D H7D2 107.7 . .
C7D C8D H8D1 109.5 . .
C7D C8D H8D2 109.5 . .
H8D1 C8D H8D2 109.5 . .
C7D C8D H8D3 109.5 . .
H8D1 C8D H8D3 109.5 . .
H8D2 C8D H8D3 109.5 . .
N1D C9D C10D 116.3(5) . .
N1D C9D H9D1 108.2 . .
C10D C9D H9D1 108.2 . .
N1D C9D H9D2 108.2 . .
C10D C9D H9D2 108.2 . .
H9D1 C9D H9D2 107.4 . .
C11D C10D C9D 109.0(5) . .
C11D C10D H10C 109.9 . .
C9D C10D H10C 109.9 . .
C11D C10D H10D 109.9 . .
C9D C10D H10D 109.9 . .
H10C C10D H10D 108.3 . .
C12D C11D C10D 112.1(5) . .
C12D C11D H11C 109.2 . .
C10D C11D H11C 109.2 . .
C12D C11D H11D 109.2 . .
C10D C11D H11D 109.2 . .
H11C C11D H11D 107.9 . .
C11D C12D H12D 109.5 . .
C11D C12D H12E 109.5 . .
H12D C12D H12E 109.5 . .
C11D C12D H12F 109.5 . .
H12D C12D H12F 109.5 . .
H12E C12D H12F 109.5 . .
N1D C13D C14D 114.8(4) . .
N1D C13D H13C 108.6 . .
C14D C13D H13C 108.6 . .
N1D C13D H13D 108.6 . .
C14D C13D H13D 108.6 . .
H13C C13D H13D 107.5 . .
C13D C14D C15D 111.1(5) . .
C13D C14D H14C 109.4 . .
C15D C14D H14C 109.4 . .
C13D C14D H14D 109.4 . .
C15D C14D H14D 109.4 . .
H14C C14D H14D 108.0 . .
C16D C15D C14D 111.4(6) . .
C16D C15D H15C 109.4 . .
C14D C15D H15C 109.4 . .
C16D C15D H15D 109.4 . .
C14D C15D H15D 109.4 . .
H15C C15D H15D 108.0 . .
C15D C16D H16D 109.5 . .
C15D C16D H16E 109.5 . .
H16D C16D H16E 109.5 . .
C15D C16D H16F 109.5 . .
H16D C16D H16F 109.5 . .
H16E C16D H16F 109.5 . .
C5E N1E C1E 105.4(4) . .
C5E N1E C9E 111.5(4) . .
C1E N1E C9E 110.9(5) . .
C5E N1E C13E 111.6(5) . .
C1E N1E C13E 111.5(4) . .
C9E N1E C13E 106.1(4) . .
N1E C1E C2E 118.4(5) . .
N1E C1E H1E1 107.7 . .
C2E C1E H1E1 107.7 . .
N1E C1E H1E2 107.7 . .
C2E C1E H1E2 107.7 . .
H1E1 C1E H1E2 107.1 . .
C1E C2E C3E 108.4(5) . .
C1E C2E H2E1 110.0 . .
C3E C2E H2E1 110.0 . .
C1E C2E H2E2 110.0 . .
C3E C2E H2E2 110.0 . .
H2E1 C2E H2E2 108.4 . .
C4E C3E C2E 114.9(5) . .
C4E C3E H3E1 108.6 . .
C2E C3E H3E1 108.6 . .
C4E C3E H3E2 108.6 . .
C2E C3E H3E2 108.6 . .
H3E1 C3E H3E2 107.5 . .
C3E C4E H4E1 109.5 . .
C3E C4E H4E2 109.5 . .
H4E1 C4E H4E2 109.5 . .
C3E C4E H4E3 109.5 . .
H4E1 C4E H4E3 109.5 . .
H4E2 C4E H4E3 109.5 . .
N1E C5E C6E 116.9(4) . .
N1E C5E H5E1 108.1 . .
C6E C5E H5E1 108.1 . .
N1E C5E H5E2 108.1 . .
C6E C5E H5E2 108.1 . .
H5E1 C5E H5E2 107.3 . .
C7E C6E C5E 109.8(4) . .
C7E C6E H6E1 109.7 . .
C5E C6E H6E1 109.7 . .
C7E C6E H6E2 109.7 . .
C5E C6E H6E2 109.7 . .
H6E1 C6E H6E2 108.2 . .
C8E C7E C6E 113.7(5) . .
C8E C7E H7E1 108.8 . .
C6E C7E H7E1 108.8 . .
C8E C7E H7E2 108.8 . .
C6E C7E H7E2 108.8 . .
H7E1 C7E H7E2 107.7 . .
C7E C8E H8E1 109.5 . .
C7E C8E H8E2 109.5 . .
H8E1 C8E H8E2 109.5 . .
C7E C8E H8E3 109.5 . .
H8E1 C8E H8E3 109.5 . .
H8E2 C8E H8E3 109.5 . .
C10E C9E N1E 116.1(4) . .
C10E C9E H9E1 108.3 . .
N1E C9E H9E1 108.3 . .
C10E C9E H9E2 108.3 . .
N1E C9E H9E2 108.3 . .
H9E1 C9E H9E2 107.4 . .
C9E C10E C11E 110.6(5) . .
C9E C10E H10E 109.5 . .
C11E C10E H10E 109.5 . .
C9E C10E H10F 109.5 . .
C11E C10E H10F 109.5 . .
H10E C10E H10F 108.1 . .
C12E C11E C10E 112.2(5) . .
C12E C11E H11E 109.2 . .
C10E C11E H11E 109.2 . .
C12E C11E H11F 109.2 . .
C10E C11E H11F 109.2 . .
H11E C11E H11F 107.9 . .
C11E C12E H12G 109.5 . .
C11E C12E H12H 109.5 . .
H12G C12E H12H 109.5 . .
C11E C12E H12I 109.5 . .
H12G C12E H12I 109.5 . .
H12H C12E H12I 109.5 . .
C14E C13E N1E 114.8(4) . .
C14E C13E H13E 108.6 . .
N1E C13E H13E 108.6 . .
C14E C13E H13F 108.6 . .
N1E C13E H13F 108.6 . .
H13E C13E H13F 107.5 . .
C13E C14E C15E 111.0(5) . .
C13E C14E H14E 109.4 . .
C15E C14E H14E 109.4 . .
C13E C14E H14F 109.4 . .
C15E C14E H14F 109.4 . .
H14E C14E H14F 108.0 . .
C16E C15E C14E 111.4(5) . .
C16E C15E H15E 109.4 . .
C14E C15E H15E 109.4 . .
C16E C15E H15F 109.4 . .
C14E C15E H15F 109.4 . .
H15E C15E H15F 108.0 . .
C15E C16E H16G 109.5 . .
C15E C16E H16H 109.5 . .
H16G C16E H16H 109.5 . .
C15E C16E H16I 109.5 . .
H16G C16E H16I 109.5 . .
H16H C16E H16I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1A S1A 2.3949(14) .
Re1A S4A 2.3964(13) .
Re1A S2A 2.4024(13) .
Re1A S3A 2.4079(13) .
Re1A Cl1A 2.4254(14) .
Re1A Re3A 2.5903(5) 2
Re1A Re3A 2.6000(4) .
Re1A Re2A 2.6062(5) .
Re1A Re2A 2.6089(4) 2
Re2A S3A 2.3912(15) 2
Re2A S1A 2.4091(15) .
Re2A S4A 2.4073(12) 2
Re2A S2A 2.4044(13) .
Re2A Cl2A 2.4286(12) .
Re2A Re3A 2.5886(4) .
Re2A Re3A 2.5952(4) 2
Re2A Re1A 2.6089(4) 2
Re3A Cl3A 2.4010(13) .
Re3A S2A 2.4069(13) 2
Re3A S3A 2.4074(14) .
Re3A S1A 2.4167(12) .
Re3A S4A 2.4162(14) 2
Re3A Re1A 2.5903(5) 2
Re3A Re2A 2.5952(4) 2
S2A Re3A 2.4069(13) 2
S3A Re2A 2.3912(15) 2
S4A Re2A 2.4073(12) 2
S4A Re3A 2.4162(14) 2
Re1B S1B 2.3888(13) .
Re1B S4B 2.3955(13) .
Re1B S2B 2.4055(12) .
Re1B S3B 2.4060(12) .
Re1B Cl1B 2.4161(14) .
Re1B Re2B 2.5863(5) 2_544
Re1B Re2B 2.5962(4) .
Re1B Re3B 2.6041(4) .
Re1B Re3B 2.6063(5) 2_544
Re2B S1B 2.4113(14) 2_544
Re2B S4B 2.4082(13) .
Re2B Cl2B 2.4097(12) .
Re2B S2B 2.4160(13) 2_544
Re2B S3B 2.4140(14) .
Re2B Re1B 2.5863(5) 2_544
Re2B Re3B 2.5928(4) .
Re2B Re3B 2.5985(4) 2_544
Re3B S1B 2.3968(12) 2_544
Re3B S4B 2.4026(15) .
Re3B S2B 2.4019(12) .
Re3B S3B 2.4082(15) 2_544
Re3B Cl3B 2.4235(13) .
Re3B Re2B 2.5985(4) 2_544
Re3B Re1B 2.6063(5) 2_544
S1B Re3B 2.3968(12) 2_544
S1B Re2B 2.4113(14) 2_544
S2B Re2B 2.4160(13) 2_544
S3B Re3B 2.4082(15) 2_544
N1C C9C 1.507(8) .
N1C C13C 1.516(6) .
N1C C5C 1.522(7) .
N1C C1C 1.523(6) .
C1C C2C 1.509(7) .
C1C H1C1 0.9700 .
C1C H1C2 0.9700 .
C2C C3C 1.541(8) .
C2C H2C1 0.9700 .
C2C H2C2 0.9700 .
C3C C4C 1.516(10) .
C3C H3C1 0.9700 .
C3C H3C2 0.9700 .
C4C H4C1 0.9600 .
C4C H4C2 0.9600 .
C4C H4C3 0.9600 .
C5C C6C 1.512(9) .
C5C H5C1 0.9700 .
C5C H5C2 0.9700 .
C6C C7C 1.524(9) .
C6C H6C1 0.9700 .
C6C H6C2 0.9700 .
C7C C8C 1.504(10) .
C7C H7C1 0.9700 .
C7C H7C2 0.9700 .
C8C H8C1 0.9600 .
C8C H8C2 0.9600 .
C8C H8C3 0.9600 .
C9C C10C 1.512(8) .
C9C H9C1 0.9700 .
C9C H9C2 0.9700 .
C10C C11C 1.525(9) .
C10C H10A 0.9700 .
C10C H10B 0.9700 .
C11C C12C 1.498(10) .
C11C H11A 0.9700 .
C11C H11B 0.9700 .
C12C H12A 0.9600 .
C12C H12B 0.9600 .
C12C H12C 0.9600 .
C13C C14C 1.523(7) .
C13C H13A 0.9700 .
C13C H13B 0.9700 .
C14C C15C 1.533(7) .
C14C H14A 0.9700 .
C14C H14B 0.9700 .
C15C C16C 1.524(8) .
C15C H15A 0.9700 .
C15C H15B 0.9700 .
C16C H16A 0.9600 .
C16C H16B 0.9600 .
C16C H16C 0.9600 .
N1D C1D 1.516(7) .
N1D C5D 1.521(7) .
N1D C9D 1.526(7) .
N1D C13D 1.527(6) .
C1D C2D 1.515(7) .
C1D H1D1 0.9700 .
C1D H1D2 0.9700 .
C2D C3D 1.529(8) .
C2D H2D1 0.9700 .
C2D H2D2 0.9700 .
C3D C4D 1.516(8) .
C3D H3D1 0.9700 .
C3D H3D2 0.9700 .
C4D H4D1 0.9600 .
C4D H4D2 0.9600 .
C4D H4D3 0.9600 .
C5D C6D 1.530(8) .
C5D H5D1 0.9700 .
C5D H5D2 0.9700 .
C6D C7D 1.528(8) .
C6D H6D1 0.9700 .
C6D H6D2 0.9700 .
C7D C8D 1.525(9) .
C7D H7D1 0.9700 .
C7D H7D2 0.9700 .
C8D H8D1 0.9600 .
C8D H8D2 0.9600 .
C8D H8D3 0.9600 .
C9D C10D 1.524(8) .
C9D H9D1 0.9700 .
C9D H9D2 0.9700 .
C10D C11D 1.522(8) .
C10D H10C 0.9700 .
C10D H10D 0.9700 .
C11D C12D 1.515(9) .
C11D H11C 0.9700 .
C11D H11D 0.9700 .
C12D H12D 0.9600 .
C12D H12E 0.9600 .
C12D H12F 0.9600 .
C13D C14D 1.523(8) .
C13D H13C 0.9700 .
C13D H13D 0.9700 .
C14D C15D 1.534(8) .
C14D H14C 0.9700 .
C14D H14D 0.9700 .
C15D C16D 1.521(9) .
C15D H15C 0.9700 .
C15D H15D 0.9700 .
C16D H16D 0.9600 .
C16D H16E 0.9600 .
C16D H16F 0.9600 .
N1E C5E 1.514(7) .
N1E C1E 1.516(7) .
N1E C9E 1.527(7) .
N1E C13E 1.530(8) .
C1E C2E 1.508(8) .
C1E H1E1 0.9700 .
C1E H1E2 0.9700 .
C2E C3E 1.529(8) .
C2E H2E1 0.9700 .
C2E H2E2 0.9700 .
C3E C4E 1.500(8) .
C3E H3E1 0.9700 .
C3E H3E2 0.9700 .
C4E H4E1 0.9600 .
C4E H4E2 0.9600 .
C4E H4E3 0.9600 .
C5E C6E 1.526(7) .
C5E H5E1 0.9700 .
C5E H5E2 0.9700 .
C6E C7E 1.530(8) .
C6E H6E1 0.9700 .
C6E H6E2 0.9700 .
C7E C8E 1.520(9) .
C7E H7E1 0.9700 .
C7E H7E2 0.9700 .
C8E H8E1 0.9600 .
C8E H8E2 0.9600 .
C8E H8E3 0.9600 .
C9E C10E 1.519(9) .
C9E H9E1 0.9700 .
C9E H9E2 0.9700 .
C10E C11E 1.534(8) .
C10E H10E 0.9700 .
C10E H10F 0.9700 .
C11E C12E 1.491(11) .
C11E H11E 0.9700 .
C11E H11F 0.9700 .
C12E H12G 0.9600 .
C12E H12H 0.9600 .
C12E H12I 0.9600 .
C13E C14E 1.512(9) .
C13E H13E 0.9700 .
C13E H13F 0.9700 .
C14E C15E 1.530(9) .
C14E H14E 0.9700 .
C14E H14F 0.9700 .
C15E C16E 1.511(10) .
C15E H15E 0.9700 .
C15E H15F 0.9700 .
C16E H16G 0.9600 .
C16E H16H 0.9600 .
C16E H16I 0.9600 .
