#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:15:18 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114031.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_7114031
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         '(N(C4H9)4)3 [Re6S8Cl6]'
_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-μeq3-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                96.07(3)
_cell_angle_beta                 106.44(3)
_cell_angle_gamma                103.89(3)
_cell_formula_units_Z            2
_cell_length_a                   12.422(3)
_cell_length_b                   17.341(4)
_cell_length_c                   18.197(4)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     3585.6(17)
_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       'Oscillation, Δφ==1.2%'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0686
_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       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13792
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.576
_exptl_absorpt_correction_T_max  0.7324
_exptl_absorpt_correction_T_min  0.0629
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT (Stoe IPDS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2194
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.312
_refine_diff_density_min         -3.743
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0381
_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)+(0.0873P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                10165
_reflns_number_total             13792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205241e.txt
_cod_data_source_block           test3
_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        3585.4(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114031
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 -0.05936(3) 0.583922(18) 0.469820(18) 0.01478(9) Uani 1 1 d .
Re2A Re -0.14357(3) 0.426679(18) 0.446522(18) 0.01509(9) Uani 1 1 d .
Re3A Re 0.04464(3) 0.490077(18) 0.412641(17) 0.01444(9) Uani 1 1 d .
S1A S -0.1465(2) 0.49954(13) 0.34176(11) 0.0200(4) Uani 1 1 d .
S2A S -0.2275(2) 0.51957(13) 0.50408(12) 0.0187(4) Uani 1 1 d .
S3A S 0.0354(2) 0.65448(12) 0.60224(12) 0.0194(5) Uani 1 1 d .
S4A S 0.1188(2) 0.63620(11) 0.44113(12) 0.0183(4) Uani 1 1 d .
Cl1A Cl -0.1357(2) 0.69586(13) 0.43056(13) 0.0252(5) Uani 1 1 d .
Cl3A Cl 0.1063(2) 0.47898(12) 0.29916(12) 0.0238(5) Uani 1 1 d .
Cl2A Cl -0.3338(2) 0.33219(13) 0.37689(13) 0.0252(5) Uani 1 1 d .
Re1B Re -0.06056(3) 0.087071(18) -0.004835(18) 0.01404(9) Uani 1 1 d .
Re2B Re 0.12503(3) 0.059414(18) 0.084772(17) 0.01400(9) Uani 1 1 d .
Re3B Re -0.08199(3) -0.036047(18) 0.065642(18) 0.01403(9) Uani 1 1 d .
S1B S -0.0956(2) 0.05805(12) -0.14341(11) 0.0179(4) Uani 1 1 d .
S2B S -0.24697(19) -0.00775(12) -0.02179(12) 0.0176(4) Uani 1 1 d .
S3B S 0.1350(2) 0.16879(12) 0.01424(12) 0.0196(4) Uani 1 1 d .
S4B S -0.0161(2) 0.10274(13) 0.13455(12) 0.0193(4) Uani 1 1 d .
Cl1B Cl -0.1422(2) 0.20081(13) -0.01560(13) 0.0251(5) Uani 1 1 d .
Cl2B Cl 0.2906(2) 0.13282(13) 0.19712(12) 0.0244(5) Uani 1 1 d .
Cl3B Cl -0.1874(2) -0.08372(14) 0.15295(12) 0.0252(5) Uani 1 1 d .
N1C N 0.6745(7) 0.1736(4) 0.1786(4) 0.0212(16) Uani 1 1 d .
C1C C 0.7600(9) 0.2247(5) 0.1471(5) 0.025(2) Uani 1 1 d .
H1C1 H 0.7251 0.2176 0.0911 0.030 Uiso 1 1 calc R
H1C2 H 0.8289 0.2053 0.1568 0.030 Uiso 1 1 calc R
C2C C 0.7989(10) 0.3158(6) 0.1820(5) 0.030(2) Uani 1 1 d .
H2C1 H 0.7309 0.3333 0.1836 0.036 Uiso 1 1 calc R
H2C2 H 0.8511 0.3252 0.2351 0.036 Uiso 1 1 calc R
C3C C 0.8616(10) 0.3656(6) 0.1334(6) 0.033(2) Uani 1 1 d .
H3C1 H 0.9031 0.4195 0.1635 0.040 Uiso 1 1 calc R
H3C2 H 0.9190 0.3407 0.1226 0.040 Uiso 1 1 calc R
C4C C 0.7771(10) 0.3719(6) 0.0563(6) 0.035(2) Uani 1 1 d .
H4C1 H 0.8202 0.4030 0.0279 0.053 Uiso 1 1 calc R
H4C2 H 0.7215 0.3980 0.0666 0.053 Uiso 1 1 calc R
H4C3 H 0.7366 0.3187 0.0259 0.053 Uiso 1 1 calc R
C5C C 0.5691(8) 0.2065(5) 0.1738(5) 0.0223(19) Uani 1 1 d .
H5C1 H 0.5130 0.1688 0.1901 0.027 Uiso 1 1 calc R
H5C2 H 0.5954 0.2572 0.2105 0.027 Uiso 1 1 calc R
C6C C 0.5070(9) 0.2206(6) 0.0935(5) 0.030(2) Uani 1 1 d .
H6C1 H 0.5633 0.2349 0.0661 0.036 Uiso 1 1 calc R
H6C2 H 0.4486 0.1709 0.0637 0.036 Uiso 1 1 calc R
C7C C 0.4471(11) 0.2883(6) 0.0983(6) 0.038(3) Uani 1 1 d .
H7C1 H 0.5022 0.3352 0.1353 0.046 Uiso 1 1 calc R
H7C2 H 0.3815 0.2701 0.1172 0.046 Uiso 1 1 calc R
C8C C 0.4041(11) 0.3119(8) 0.0198(7) 0.048(3) Uani 1 1 d .
H8C1 H 0.3676 0.3542 0.0250 0.072 Uiso 1 1 calc R
H8C2 H 0.3483 0.2658 -0.0167 0.072 Uiso 1 1 calc R
H8C3 H 0.4691 0.3307 0.0013 0.072 Uiso 1 1 calc R
C9C C 0.6334(8) 0.0885(5) 0.1280(5) 0.0209(19) Uani 1 1 d .
H9C1 H 0.5846 0.0908 0.0767 0.025 Uiso 1 1 calc R
H9C2 H 0.7017 0.0744 0.1217 0.025 Uiso 1 1 calc R
C10C C 0.5660(10) 0.0213(5) 0.1580(5) 0.028(2) Uani 1 1 d .
H10A H 0.5014 0.0363 0.1697 0.034 Uiso 1 1 calc R
H10B H 0.6168 0.0122 0.2057 0.034 Uiso 1 1 calc R
C11C C 0.5186(9) -0.0571(5) 0.0953(5) 0.025(2) Uani 1 1 d .
H11A H 0.4593 -0.0499 0.0508 0.030 Uiso 1 1 calc R
H11B H 0.5819 -0.0664 0.0776 0.030 Uiso 1 1 calc R
C12C C 0.4662(12) -0.1307(6) 0.1256(7) 0.045(3) Uani 1 1 d .
H12A H 0.4384 -0.1776 0.0850 0.067 Uiso 1 1 calc R
H12B H 0.4022 -0.1223 0.1419 0.067 Uiso 1 1 calc R
H12C H 0.5249 -0.1386 0.1691 0.067 Uiso 1 1 calc R
C13C C 0.7291(8) 0.1710(5) 0.2639(5) 0.0206(19) Uani 1 1 d .
H13A H 0.7517 0.2252 0.2940 0.025 Uiso 1 1 calc R
H13B H 0.6703 0.1373 0.2814 0.025 Uiso 1 1 calc R
C14C C 0.8351(8) 0.1389(5) 0.2808(5) 0.0222(19) Uani 1 1 d .
H14A H 0.9017 0.1795 0.2775 0.027 Uiso 1 1 calc R
H14B H 0.8198 0.0912 0.2422 0.027 Uiso 1 1 calc R
C15C C 0.8634(10) 0.1176(6) 0.3625(5) 0.031(2) Uani 1 1 d .
H15A H 0.8776 0.1653 0.4009 0.038 Uiso 1 1 calc R
H15B H 0.7967 0.0769 0.3655 0.038 Uiso 1 1 calc R
C16C C 0.9699(12) 0.0860(8) 0.3816(7) 0.052(3) Uani 1 1 d .
H16A H 0.9852 0.0733 0.4330 0.078 Uiso 1 1 calc R
H16B H 1.0364 0.1265 0.3796 0.078 Uiso 1 1 calc R
H16C H 0.9555 0.0382 0.3443 0.078 Uiso 1 1 calc R
N1D N -0.0347(7) 0.6889(4) 0.1910(4) 0.0197(16) Uani 1 1 d .
C1D C -0.0674(8) 0.6853(5) 0.1039(5) 0.0206(19) Uani 1 1 d .
H1D1 H 0.0008 0.7153 0.0925 0.025 Uiso 1 1 calc R
H1D2 H -0.1271 0.7131 0.0888 0.025 Uiso 1 1 calc R
C2D C -0.1123(9) 0.6015(5) 0.0528(5) 0.024(2) Uani 1 1 d .
H2D1 H -0.0600 0.5695 0.0724 0.029 Uiso 1 1 calc R
H2D2 H -0.1891 0.5746 0.0550 0.029 Uiso 1 1 calc R
C3D C -0.1201(11) 0.6070(6) -0.0308(5) 0.034(2) Uani 1 1 d .
H3D1 H -0.0431 0.6345 -0.0323 0.041 Uiso 1 1 calc R
H3D2 H -0.1718 0.6397 -0.0495 0.041 Uiso 1 1 calc R
C4D C -0.1646(13) 0.5252(6) -0.0856(6) 0.047(3) Uani 1 1 d .
H4D1 H -0.1674 0.5331 -0.1374 0.071 Uiso 1 1 calc R
H4D2 H -0.2416 0.4981 -0.0855 0.071 Uiso 1 1 calc R
H4D3 H -0.1128 0.4929 -0.0683 0.071 Uiso 1 1 calc R
C5D C -0.0001(8) 0.7791(5) 0.2288(5) 0.0217(19) Uani 1 1 d .
H5D1 H 0.0566 0.8093 0.2075 0.026 Uiso 1 1 calc R
H5D2 H -0.0690 0.7983 0.2139 0.026 Uiso 1 1 calc R
C6D C 0.0504(10) 0.7979(6) 0.3158(5) 0.032(2) Uani 1 1 d .
H6D1 H 0.1261 0.7873 0.3315 0.038 Uiso 1 1 calc R
H6D2 H -0.0006 0.7632 0.3380 0.038 Uiso 1 1 calc R
C7D C 0.0643(10) 0.8875(6) 0.3468(6) 0.035(2) Uani 1 1 d .
H7D1 H 0.1108 0.9217 0.3215 0.042 Uiso 1 1 calc R
H7D2 H -0.0122 0.8968 0.3336 0.042 Uiso 1 1 calc R
C8D C 0.1221(14) 0.9101(7) 0.4335(6) 0.058(4) Uani 1 1 d .
H8D1 H 0.1288 0.9659 0.4505 0.087 Uiso 1 1 calc R
H8D2 H 0.1986 0.9021 0.4467 0.087 Uiso 1 1 calc R
H8D3 H 0.0757 0.8769 0.4588 0.087 Uiso 1 1 calc R
C9D C -0.1349(9) 0.6402(5) 0.2130(5) 0.024(2) Uani 1 1 d .
H9D1 H -0.1099 0.6437 0.2691 0.029 Uiso 1 1 calc R
H9D2 H -0.1528 0.5839 0.1892 0.029 Uiso 1 1 calc R
C10D C -0.2472(10) 0.6666(7) 0.1889(7) 0.040(3) Uani 1 1 d .
H10C H -0.2322 0.7215 0.2156 0.048 Uiso 1 1 calc R
H10D H -0.2711 0.6661 0.1332 0.048 Uiso 1 1 calc R
C11D C -0.3451(10) 0.6110(7) 0.2087(7) 0.039(3) Uani 1 1 d .
H11C H -0.4091 0.6352 0.2026 0.047 Uiso 1 1 calc R
H11D H -0.3169 0.6060 0.2629 0.047 Uiso 1 1 calc R
C12D C -0.3911(11) 0.5267(8) 0.1577(8) 0.053(3) Uani 1 1 d .
H12D H -0.4529 0.4943 0.1727 0.079 Uiso 1 1 calc R
H12E H -0.3287 0.5017 0.1645 0.079 Uiso 1 1 calc R
H12F H -0.4205 0.5310 0.1040 0.079 Uiso 1 1 calc R
C13D C 0.0667(8) 0.6536(5) 0.2199(5) 0.0197(18) Uani 1 1 d .
H13C H 0.0878 0.6600 0.2763 0.024 Uiso 1 1 calc R
H13D H 0.0402 0.5960 0.1988 0.024 Uiso 1 1 calc R
C14D C 0.1753(8) 0.6902(6) 0.1994(5) 0.025(2) Uani 1 1 d .
H14C H 0.1948 0.7487 0.2112 0.030 Uiso 1 1 calc R
H14D H 0.1608 0.6738 0.1440 0.030 Uiso 1 1 calc R
C15D C 0.2772(9) 0.6622(6) 0.2460(6) 0.028(2) Uani 1 1 d .
H15C H 0.2541 0.6036 0.2381 0.034 Uiso 1 1 calc R
H15D H 0.2956 0.6829 0.3011 0.034 Uiso 1 1 calc R
C16D C 0.3861(10) 0.6911(7) 0.2216(7) 0.041(3) Uani 1 1 d .
H16D H 0.4481 0.6722 0.2518 0.062 Uiso 1 1 calc R
H16E H 0.4103 0.7491 0.2306 0.062 Uiso 1 1 calc R
H16F H 0.3684 0.6702 0.1673 0.062 Uiso 1 1 calc R
N1E N 0.3806(7) 0.2219(5) 0.4669(4) 0.0250(17) Uani 1 1 d .
C1E C 0.2798(9) 0.2395(6) 0.4077(5) 0.030(2) Uani 1 1 d .
H1E1 H 0.2257 0.1880 0.3783 0.035 Uiso 1 1 calc R
H1E2 H 0.2389 0.2653 0.4363 0.035 Uiso 1 1 calc R
C2E C 0.3071(10) 0.2909(6) 0.3503(5) 0.031(2) Uani 1 1 d .
H2E1 H 0.3575 0.2712 0.3257 0.037 Uiso 1 1 calc R
H2E2 H 0.3471 0.3464 0.3768 0.037 Uiso 1 1 calc R
C3E C 0.1907(9) 0.2867(6) 0.2886(5) 0.028(2) Uani 1 1 d .
H3E1 H 0.1450 0.2305 0.2704 0.034 Uiso 1 1 calc R
H3E2 H 0.1468 0.3144 0.3130 0.034 Uiso 1 1 calc R
C4E C 0.2051(9) 0.3234(6) 0.2194(5) 0.031(2) Uani 1 1 d .
H4E1 H 0.1294 0.3185 0.1833 0.046 Uiso 1 1 calc R
H4E2 H 0.2470 0.2957 0.1942 0.046 Uiso 1 1 calc R
H4E3 H 0.2481 0.3796 0.2366 0.046 Uiso 1 1 calc R
C5E C 0.4772(10) 0.3011(6) 0.5112(6) 0.033(2) Uani 1 1 d .
H5E1 H 0.5436 0.2873 0.5440 0.040 Uiso 1 1 calc R
H5E2 H 0.5031 0.3296 0.4734 0.040 Uiso 1 1 calc R
C6E C 0.4391(9) 0.3578(6) 0.5618(6) 0.032(2) Uani 1 1 d .
H6E1 H 0.4206 0.3321 0.6033 0.039 Uiso 1 1 calc R
H6E2 H 0.3691 0.3690 0.5305 0.039 Uiso 1 1 calc R
C7E C 0.5382(9) 0.4384(6) 0.5977(6) 0.038(3) Uani 1 1 d .
H7E1 H 0.6112 0.4267 0.6222 0.045 Uiso 1 1 calc R
H7E2 H 0.5485 0.4680 0.5567 0.045 Uiso 1 1 calc R
C8E C 0.5081(13) 0.4898(7) 0.6578(7) 0.054(3) Uani 1 1 d .
H8E1 H 0.5702 0.5391 0.6797 0.081 Uiso 1 1 calc R
H8E2 H 0.4982 0.4605 0.6984 0.081 Uiso 1 1 calc R
H8E3 H 0.4367 0.5023 0.6331 0.081 Uiso 1 1 calc R
C9E C 0.4426(10) 0.1709(7) 0.4271(6) 0.037(3) Uani 1 1 d .
H9E1 H 0.4671 0.1987 0.3884 0.045 Uiso 1 1 calc R
H9E2 H 0.5126 0.1680 0.4661 0.045 Uiso 1 1 calc R
C10E C 0.3676(10) 0.0845(7) 0.3871(6) 0.037(3) Uani 1 1 d .
H10E H 0.2996 0.0862 0.3455 0.044 Uiso 1 1 calc R
H10F H 0.3406 0.0561 0.4246 0.044 Uiso 1 1 calc R
C11E C 0.4419(11) 0.0396(7) 0.3533(7) 0.043(3) Uani 1 1 d .
H11E H 0.4683 0.0680 0.3157 0.052 Uiso 1 1 calc R
H11F H 0.5103 0.0387 0.3950 0.052 Uiso 1 1 calc R
C12E C 0.3691(12) -0.0480(8) 0.3134(7) 0.058(4) Uani 1 1 d .
H12G H 0.4165 -0.0752 0.2932 0.087 Uiso 1 1 calc R
H12H H 0.3023 -0.0471 0.2714 0.087 Uiso 1 1 calc R
H12I H 0.3433 -0.0762 0.3507 0.087 Uiso 1 1 calc R
C13E C 0.3285(9) 0.1790(6) 0.5221(5) 0.027(2) Uani 1 1 d .
H13E H 0.2644 0.1326 0.4913 0.032 Uiso 1 1 calc R
H13F H 0.2953 0.2152 0.5470 0.032 Uiso 1 1 calc R
C14E C 0.4095(9) 0.1499(6) 0.5858(5) 0.027(2) Uani 1 1 d .
H14E H 0.4697 0.1960 0.6210 0.033 Uiso 1 1 calc R
H14F H 0.4475 0.1159 0.5627 0.033 Uiso 1 1 calc R
C15E C 0.3399(12) 0.1023(7) 0.6311(7) 0.043(3) Uani 1 1 d .
H15E H 0.3916 0.0803 0.6682 0.051 Uiso 1 1 calc R
H15F H 0.2791 0.0572 0.5951 0.051 Uiso 1 1 calc R
C16E C 0.2832(11) 0.1520(9) 0.6752(7) 0.052(3) Uani 1 1 d .
H16G H 0.2403 0.1180 0.7018 0.078 Uiso 1 1 calc R
H16H H 0.2308 0.1734 0.6389 0.078 Uiso 1 1 calc R
H16I H 0.3429 0.1957 0.7125 0.078 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
S2A Re1A S3A 89.72(8) . .
S2A Re1A S4A 173.27(7) . .
S3A Re1A S4A 89.50(8) . .
S2A Re1A S1A 89.49(8) . .
S3A Re1A S1A 173.14(7) . .
S4A Re1A S1A 90.49(8) . .
S2A Re1A Cl1A 93.71(8) . .
S3A Re1A Cl1A 92.44(8) . .
S4A Re1A Cl1A 93.00(7) . .
S1A Re1A Cl1A 94.42(8) . .
S2A Re1A Re3A 57.35(6) . 2_566
S3A Re1A Re3A 57.78(5) . 2_566
S4A Re1A Re3A 116.90(6) . 2_566
S1A Re1A Re3A 116.38(5) . 2_566
Cl1A Re1A Re3A 135.18(5) . 2_566
S2A Re1A Re3A 117.16(5) . .
S3A Re1A Re3A 117.38(6) . .
S4A Re1A Re3A 57.60(5) . .
S1A Re1A Re3A 57.25(6) . .
Cl1A Re1A Re3A 135.39(5) . .
Re3A Re1A Re3A 89.43(2) 2_566 .
S2A Re1A Re2A 117.37(6) . 2_566
S3A Re1A Re2A 57.76(6) . 2_566
S4A Re1A Re2A 56.88(5) . 2_566
S1A Re1A Re2A 116.87(6) . 2_566
Cl1A Re1A Re2A 134.34(7) . 2_566
Re3A Re1A Re2A 60.04(3) 2_566 2_566
Re3A Re1A Re2A 59.66(3) . 2_566
S2A Re1A Re2A 57.44(5) . .
S3A Re1A Re2A 117.56(6) . .
S4A Re1A Re2A 117.32(5) . .
S1A Re1A Re2A 56.62(6) . .
Cl1A Re1A Re2A 135.71(6) . .
Re3A Re1A Re2A 59.80(3) 2_566 .
Re3A Re1A Re2A 59.77(2) . .
Re2A Re1A Re2A 89.94(4) 2_566 .
S1A Re2A S4A 173.50(8) . 2_566
S1A Re2A S2A 89.61(7) . .
S4A Re2A S2A 90.42(7) 2_566 .
S1A Re2A Cl2A 93.12(8) . .
S4A Re2A Cl2A 93.37(8) 2_566 .
S2A Re2A Cl2A 92.68(8) . .
S1A Re2A S3A 90.04(7) . 2_566
S4A Re2A S3A 89.11(7) 2_566 2_566
S2A Re2A S3A 172.74(8) . 2_566
Cl2A Re2A S3A 94.58(8) . 2_566
S1A Re2A Re3A 117.08(6) . 2_566
S4A Re2A Re3A 57.89(5) 2_566 2_566
S2A Re2A Re3A 57.11(6) . 2_566
Cl2A Re2A Re3A 134.59(6) . 2_566
S3A Re2A Re3A 116.91(6) 2_566 2_566
S1A Re2A Re3A 57.59(6) . .
S4A Re2A Re3A 116.85(6) 2_566 .
S2A Re2A Re3A 116.74(6) . .
Cl2A Re2A Re3A 135.91(5) . .
S3A Re2A Re3A 57.35(5) 2_566 .
Re3A Re2A Re3A 89.49(4) 2_566 .
S1A Re2A Re1A 117.22(6) . 2_566
S4A Re2A Re1A 57.24(6) 2_566 2_566
S2A Re2A Re1A 117.23(6) . 2_566
Cl2A Re2A Re1A 135.77(6) . 2_566
S3A Re2A Re1A 56.80(6) 2_566 2_566
Re3A Re2A Re1A 60.16(3) 2_566 2_566
Re3A Re2A Re1A 59.65(2) . 2_566
S1A Re2A Re1A 57.45(6) . .
S4A Re2A Re1A 117.51(6) 2_566 .
S2A Re2A Re1A 56.79(5) . .
Cl2A Re2A Re1A 134.17(6) . .
S3A Re2A Re1A 117.31(6) 2_566 .
Re3A Re2A Re1A 59.67(3) 2_566 .
Re3A Re2A Re1A 60.00(3) . .
Re1A Re2A Re1A 90.06(4) 2_566 .
Cl3A Re3A S2A 92.26(8) . 2_566
Cl3A Re3A S1A 94.21(8) . .
S2A Re3A S1A 173.51(7) 2_566 .
Cl3A Re3A S3A 93.75(7) . 2_566
S2A Re3A S3A 89.26(8) 2_566 2_566
S1A Re3A S3A 89.74(8) . 2_566
Cl3A Re3A S4A 92.81(7) . .
S2A Re3A S4A 90.15(8) 2_566 .
S1A Re3A S4A 90.11(8) . .
S3A Re3A S4A 173.43(6) 2_566 .
Cl3A Re3A Re1A 134.65(5) . 2_566
S2A Re3A Re1A 57.28(5) 2_566 2_566
S1A Re3A Re1A 117.09(6) . 2_566
S3A Re3A Re1A 57.13(6) 2_566 2_566
S4A Re3A Re1A 117.37(6) . 2_566
Cl3A Re3A Re2A 133.66(6) . 2_566
S2A Re3A Re2A 57.69(6) 2_566 2_566
S1A Re3A Re2A 117.44(6) . 2_566
S3A Re3A Re2A 117.63(6) 2_566 2_566
S4A Re3A Re2A 56.89(6) . 2_566
Re1A Re3A Re2A 60.53(2) 2_566 2_566
Cl3A Re3A Re2A 135.83(7) . .
S2A Re3A Re2A 117.55(5) 2_566 .
S1A Re3A Re2A 56.81(5) . .
S3A Re3A Re2A 57.66(6) 2_566 .
S4A Re3A Re2A 117.15(6) . .
Re1A Re3A Re2A 60.30(3) 2_566 .
Re2A Re3A Re2A 90.51(4) 2_566 .
Cl3A Re3A Re1A 134.76(5) . .
S2A Re3A Re1A 117.83(5) 2_566 .
S1A Re3A Re1A 57.31(5) . .
S3A Re3A Re1A 117.85(6) 2_566 .
S4A Re3A Re1A 56.95(5) . .
Re1A Re3A Re1A 90.57(2) 2_566 .
Re2A Re3A Re1A 60.18(3) 2_566 .
Re2A Re3A Re1A 60.23(2) . .
Re2A S1A Re3A 65.61(6) . .
Re2A S1A Re1A 65.93(5) . .
Re3A S1A Re1A 65.43(6) . .
Re1A S2A Re3A 65.37(6) . 2_566
Re1A S2A Re2A 65.77(6) . .
Re3A S2A Re2A 65.20(6) 2_566 .
Re1A S3A Re3A 65.09(6) . 2_566
Re1A S3A Re2A 65.44(5) . 2_566
Re3A S3A Re2A 64.99(5) 2_566 2_566
Re2A S4A Re1A 65.88(6) 2_566 .
Re2A S4A Re3A 65.23(6) 2_566 .
Re1A S4A Re3A 65.45(6) . .
S3B Re1B S4B 89.28(8) . .
S3B Re1B S1B 90.30(8) . .
S4B Re1B S1B 173.25(7) . .
S3B Re1B S2B 173.37(7) . .
S4B Re1B S2B 89.79(8) . .
S1B Re1B S2B 89.84(8) . .
S3B Re1B Cl1B 93.45(8) . .
S4B Re1B Cl1B 94.73(8) . .
S1B Re1B Cl1B 92.02(8) . .
S2B Re1B Cl1B 93.17(8) . .
S3B Re1B Re2B 57.05(5) . .
S4B Re1B Re2B 57.54(6) . .
S1B Re1B Re2B 116.93(6) . .
S2B Re1B Re2B 117.22(6) . .
Cl1B Re1B Re2B 136.32(7) . .
S3B Re1B Re3B 117.17(6) . .
S4B Re1B Re3B 57.67(6) . .
S1B Re1B Re3B 116.85(6) . .
S2B Re1B Re3B 57.11(5) . .
Cl1B Re1B Re3B 136.02(5) . .
Re2B Re1B Re3B 60.15(3) . .
S3B Re1B Re2B 117.59(6) . 2
S4B Re1B Re2B 117.59(6) . 2
S1B Re1B Re2B 56.93(6) . 2
S2B Re1B Re2B 57.35(5) . 2
Cl1B Re1B Re2B 133.63(6) . 2
Re2B Re1B Re2B 90.03(4) . 2
Re3B Re1B Re2B 59.96(2) . 2
S3B Re1B Re3B 57.60(5) . 2
S4B Re1B Re3B 117.46(6) . 2
S1B Re1B Re3B 57.03(6) . 2
S2B Re1B Re3B 117.34(5) . 2
Cl1B Re1B Re3B 133.89(5) . 2
Re2B Re1B Re3B 59.95(2) . 2
Re3B Re1B Re3B 90.05(3) . 2
Re2B Re1B Re3B 60.04(3) 2 2
S1B Re2B S3B 173.55(8) 2 .
S1B Re2B S2B 90.12(7) 2 2
S3B Re2B S2B 90.05(7) . 2
S1B Re2B Cl2B 91.57(8) 2 .
S3B Re2B Cl2B 94.86(8) . .
S2B Re2B Cl2B 92.47(8) 2 .
S1B Re2B S4B 89.81(7) 2 .
S3B Re2B S4B 89.28(7) . .
S2B Re2B S4B 173.33(8) 2 .
Cl2B Re2B S4B 94.20(8) . .
S1B Re2B Re1B 117.05(6) 2 .
S3B Re2B Re1B 57.38(6) . .
S2B Re2B Re1B 117.17(5) 2 .
Cl2B Re2B Re1B 136.96(6) . .
S4B Re2B Re1B 57.20(5) . .
S1B Re2B Re3B 117.31(6) 2 2
S3B Re2B Re3B 57.77(6) . 2
S2B Re2B Re3B 57.09(5) 2 2
Cl2B Re2B Re3B 135.53(6) . 2
S4B Re2B Re3B 117.29(6) . 2
Re1B Re2B Re3B 60.12(3) . 2
S1B Re2B Re1B 57.40(5) 2 2
S3B Re2B Re1B 117.67(5) . 2
S2B Re2B Re1B 57.30(6) 2 2
Cl2B Re2B Re1B 133.06(6) . 2
S4B Re2B Re1B 117.45(6) . 2
Re1B Re2B Re1B 89.97(4) . 2
Re3B Re2B Re1B 59.95(3) 2 2
S1B Re2B Re3B 57.15(6) 2 .
S3B Re2B Re3B 117.29(6) . .
S2B Re2B Re3B 117.25(6) 2 .
Cl2B Re2B Re3B 134.37(6) . .
S4B Re2B Re3B 57.49(6) . .
Re1B Re2B Re3B 59.93(3) . .
Re3B Re2B Re3B 90.03(4) 2 .
Re1B Re2B Re3B 60.00(3) 2 .
S1B Re3B S2B 173.30(6) 2 .
S1B Re3B Cl3B 92.83(7) 2 .
S2B Re3B Cl3B 93.86(8) . .
S1B Re3B S3B 90.15(8) 2 2
S2B Re3B S3B 89.74(8) . 2
Cl3B Re3B S3B 93.73(8) . 2
S1B Re3B S4B 89.58(8) 2 .
S2B Re3B S4B 89.69(8) . .
Cl3B Re3B S4B 93.41(8) . .
S3B Re3B S4B 172.86(7) 2 .
S1B Re3B Re1B 116.88(6) 2 .
S2B Re3B Re1B 57.47(6) . .
Cl3B Re3B Re1B 135.50(6) . .
S3B Re3B Re1B 116.92(5) 2 .
S4B Re3B Re1B 57.14(5) . .
S1B Re3B Re2B 117.23(5) 2 2
S2B Re3B Re2B 57.50(5) . 2
Cl3B Re3B Re2B 135.48(6) . 2
S3B Re3B Re2B 56.88(5) 2 2
S4B Re3B Re2B 117.20(6) . 2
Re1B Re3B Re2B 60.09(3) . 2
S1B Re3B Re1B 57.34(5) 2 2
S2B Re3B Re1B 117.40(5) . 2
Cl3B Re3B Re1B 134.55(5) . 2
S3B Re3B Re1B 57.06(6) 2 2
S4B Re3B Re1B 117.22(6) . 2
Re1B Re3B Re1B 89.95(3) . 2
Re2B Re3B Re1B 59.93(3) 2 2
S1B Re3B Re2B 56.99(5) 2 .
S2B Re3B Re2B 117.36(6) . .
Cl3B Re3B Re2B 134.54(6) . .
S3B Re3B Re2B 116.97(6) 2 .
S4B Re3B Re2B 57.30(6) . .
Re1B Re3B Re2B 59.92(3) . .
Re2B Re3B Re2B 89.97(4) 2 .
Re1B Re3B Re2B 59.96(2) 2 .
Re2B S1B Re3B 65.86(6) 2 2
Re2B S1B Re1B 65.67(6) 2 .
Re3B S1B Re1B 65.63(6) 2 .
Re3B S2B Re1B 65.42(6) . .
Re3B S2B Re2B 65.41(6) . 2
Re1B S2B Re2B 65.36(6) . 2
Re2B S3B Re1B 65.57(6) . .
Re2B S3B Re3B 65.35(5) . 2
Re1B S3B Re3B 65.34(6) . 2
Re1B S4B Re2B 65.26(5) . .
Re1B S4B Re3B 65.19(6) . .
Re2B S4B Re3B 65.21(6) . .
C1C N1C C13C 111.9(7) . .
C1C N1C C5C 111.6(6) . .
C13C N1C C5C 106.5(6) . .
C1C N1C C9C 106.3(6) . .
C13C N1C C9C 111.0(6) . .
C5C N1C C9C 109.8(7) . .
N1C C1C C2C 114.7(7) . .
N1C C1C H1C1 108.6 . .
C2C C1C H1C1 108.6 . .
N1C C1C H1C2 108.6 . .
C2C C1C H1C2 108.6 . .
H1C1 C1C H1C2 107.6 . .
C3C C2C C1C 111.1(7) . .
C3C C2C H2C1 109.4 . .
C1C C2C H2C1 109.4 . .
C3C C2C H2C2 109.4 . .
C1C C2C H2C2 109.4 . .
H2C1 C2C H2C2 108.0 . .
C4C C3C C2C 112.5(9) . .
C4C C3C H3C1 109.1 . .
C2C C3C H3C1 109.1 . .
C4C C3C H3C2 109.1 . .
C2C C3C H3C2 109.1 . .
H3C1 C3C H3C2 107.8 . .
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 115.1(7) . .
C6C C5C H5C1 108.5 . .
N1C C5C H5C1 108.5 . .
C6C C5C H5C2 108.5 . .
N1C C5C H5C2 108.5 . .
H5C1 C5C H5C2 107.5 . .
C7C C6C C5C 112.2(8) . .
C7C C6C H6C1 109.2 . .
C5C C6C H6C1 109.2 . .
C7C C6C H6C2 109.2 . .
C5C C6C H6C2 109.2 . .
H6C1 C6C H6C2 107.9 . .
C6C C7C C8C 111.7(9) . .
C6C C7C H7C1 109.3 . .
C8C C7C H7C1 109.3 . .
C6C C7C H7C2 109.3 . .
C8C C7C H7C2 109.3 . .
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 116.4(6) . .
C10C C9C H9C1 108.2 . .
N1C C9C H9C1 108.2 . .
C10C C9C H9C2 108.2 . .
N1C C9C H9C2 108.2 . .
H9C1 C9C H9C2 107.3 . .
C9C C10C C11C 109.3(7) . .
C9C C10C H10A 109.8 . .
C11C C10C H10A 109.8 . .
C9C C10C H10B 109.8 . .
C11C C10C H10B 109.8 . .
H10A C10C H10B 108.3 . .
C12C C11C C10C 112.5(8) . .
C12C C11C H11A 109.1 . .
C10C C11C H11A 109.1 . .
C12C C11C H11B 109.1 . .
C10C C11C H11B 109.1 . .
H11A C11C H11B 107.8 . .
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 . .
C14C C13C N1C 114.6(6) . .
C14C C13C H13A 108.6 . .
N1C C13C H13A 108.6 . .
C14C C13C H13B 108.6 . .
N1C C13C H13B 108.6 . .
H13A C13C H13B 107.6 . .
C13C C14C C15C 110.3(7) . .
C13C C14C H14A 109.6 . .
C15C C14C H14A 109.6 . .
C13C C14C H14B 109.6 . .
C15C C14C H14B 109.6 . .
H14A C14C H14B 108.1 . .
C16C C15C C14C 111.6(8) . .
C16C C15C H15A 109.3 . .
C14C C15C H15A 109.3 . .
C16C C15C H15B 109.3 . .
C14C C15C H15B 109.3 . .
H15A C15C H15B 108.0 . .
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 C9D 111.3(7) . .
C1D N1D C13D 111.1(6) . .
C9D N1D C13D 106.6(6) . .
C1D N1D C5D 106.5(6) . .
C9D N1D C5D 111.0(6) . .
C13D N1D C5D 110.4(7) . .
N1D C1D C2D 116.6(6) . .
N1D C1D H1D1 108.1 . .
C2D C1D H1D1 108.1 . .
N1D C1D H1D2 108.1 . .
C2D C1D H1D2 108.1 . .
H1D1 C1D H1D2 107.3 . .
C3D C2D C1D 110.8(7) . .
C3D C2D H2D1 109.5 . .
C1D C2D H2D1 109.5 . .
C3D C2D H2D2 109.5 . .
C1D C2D H2D2 109.5 . .
H2D1 C2D H2D2 108.1 . .
C2D C3D C4D 113.8(8) . .
C2D C3D H3D1 108.8 . .
C4D C3D H3D1 108.8 . .
C2D C3D H3D2 108.8 . .
C4D C3D H3D2 108.8 . .
H3D1 C3D H3D2 107.7 . .
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 . .
C6D C5D N1D 115.6(7) . .
C6D C5D H5D1 108.4 . .
N1D C5D H5D1 108.4 . .
C6D C5D H5D2 108.4 . .
N1D C5D H5D2 108.4 . .
H5D1 C5D H5D2 107.4 . .
C5D C6D C7D 110.3(7) . .
C5D C6D H6D1 109.6 . .
C7D C6D H6D1 109.6 . .
C5D C6D H6D2 109.6 . .
C7D C6D H6D2 109.6 . .
H6D1 C6D H6D2 108.1 . .
C8D C7D C6D 111.9(9) . .
C8D C7D H7D1 109.2 . .
C6D C7D H7D1 109.2 . .
C8D C7D H7D2 109.2 . .
C6D C7D H7D2 109.2 . .
H7D1 C7D H7D2 107.9 . .
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 114.9(7) . .
N1D C9D H9D1 108.5 . .
C10D C9D H9D1 108.5 . .
N1D C9D H9D2 108.5 . .
C10D C9D H9D2 108.5 . .
H9D1 C9D H9D2 107.5 . .
C11D C10D C9D 111.1(8) . .
C11D C10D H10C 109.4 . .
C9D C10D H10C 109.4 . .
C11D C10D H10D 109.4 . .
C9D C10D H10D 109.4 . .
H10C C10D H10D 108.0 . .
C10D C11D C12D 113.2(9) . .
C10D C11D H11C 108.9 . .
C12D C11D H11C 108.9 . .
C10D C11D H11D 108.9 . .
C12D C11D H11D 108.9 . .
H11C C11D H11D 107.7 . .
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 . .
C14D C13D N1D 115.6(7) . .
C14D C13D H13C 108.4 . .
N1D C13D H13C 108.4 . .
C14D C13D H13D 108.4 . .
N1D C13D H13D 108.4 . .
H13C C13D H13D 107.4 . .
C13D C14D C15D 109.8(7) . .
C13D C14D H14C 109.7 . .
C15D C14D H14C 109.7 . .
C13D C14D H14D 109.7 . .
C15D C14D H14D 109.7 . .
H14C C14D H14D 108.2 . .
C14D C15D C16D 111.8(8) . .
C14D C15D H15C 109.3 . .
C16D C15D H15C 109.3 . .
C14D C15D H15D 109.3 . .
C16D C15D H15D 109.3 . .
H15C C15D H15D 107.9 . .
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 . .
C13E N1E C1E 106.0(7) . .
C13E N1E C9E 112.2(7) . .
C1E N1E C9E 111.8(7) . .
C13E N1E C5E 110.9(7) . .
C1E N1E C5E 111.0(7) . .
C9E N1E C5E 105.0(7) . .
C2E C1E N1E 118.4(8) . .
C2E C1E H1E1 107.7 . .
N1E C1E H1E1 107.7 . .
C2E C1E H1E2 107.7 . .
N1E C1E H1E2 107.7 . .
H1E1 C1E H1E2 107.1 . .
C1E C2E C3E 107.9(9) . .
C1E C2E H2E1 110.1 . .
C3E C2E H2E1 110.1 . .
C1E C2E H2E2 110.1 . .
C3E C2E H2E2 110.1 . .
H2E1 C2E H2E2 108.4 . .
C4E C3E C2E 113.9(8) . .
C4E C3E H3E1 108.8 . .
C2E C3E H3E1 108.8 . .
C4E C3E H3E2 108.8 . .
C2E C3E H3E2 108.8 . .
H3E1 C3E H3E2 107.7 . .
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 . .
C6E C5E N1E 114.4(8) . .
C6E C5E H5E1 108.7 . .
N1E C5E H5E1 108.7 . .
C6E C5E H5E2 108.7 . .
N1E C5E H5E2 108.7 . .
H5E1 C5E H5E2 107.6 . .
C5E C6E C7E 110.3(9) . .
C5E C6E H6E1 109.6 . .
C7E C6E H6E1 109.6 . .
C5E C6E H6E2 109.6 . .
C7E C6E H6E2 109.6 . .
H6E1 C6E H6E2 108.1 . .
C8E C7E C6E 110.4(9) . .
C8E C7E H7E1 109.6 . .
C6E C7E H7E1 109.6 . .
C8E C7E H7E2 109.6 . .
C6E C7E H7E2 109.6 . .
H7E1 C7E H7E2 108.1 . .
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 114.7(8) . .
C10E C9E H9E1 108.6 . .
N1E C9E H9E1 108.6 . .
C10E C9E H9E2 108.6 . .
N1E C9E H9E2 108.6 . .
H9E1 C9E H9E2 107.6 . .
C9E C10E C11E 109.2(9) . .
C9E C10E H10E 109.8 . .
C11E C10E H10E 109.8 . .
C9E C10E H10F 109.8 . .
C11E C10E H10F 109.8 . .
H10E C10E H10F 108.3 . .
C12E C11E C10E 110.5(10) . .
C12E C11E H11E 109.6 . .
C10E C11E H11E 109.6 . .
C12E C11E H11F 109.6 . .
C10E C11E H11F 109.6 . .
H11E C11E H11F 108.1 . .
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 . .
N1E C13E C14E 117.5(8) . .
N1E C13E H13E 107.9 . .
C14E C13E H13E 107.9 . .
N1E C13E H13F 107.9 . .
C14E C13E H13F 107.9 . .
H13E C13E H13F 107.2 . .
C13E C14E C15E 110.0(9) . .
C13E C14E H14E 109.7 . .
C15E C14E H14E 109.7 . .
C13E C14E H14F 109.7 . .
C15E C14E H14F 109.7 . .
H14E C14E H14F 108.2 . .
C14E C15E C16E 114.2(9) . .
C14E C15E H15E 108.7 . .
C16E C15E H15E 108.7 . .
C14E C15E H15F 108.7 . .
C16E C15E H15F 108.7 . .
H15E C15E H15F 107.6 . .
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 S2A 2.400(2) .
Re1A S3A 2.402(2) .
Re1A S4A 2.405(2) .
Re1A S1A 2.415(2) .
Re1A Cl1A 2.443(2) .
Re1A Re3A 2.5935(8) 2_566
Re1A Re3A 2.6100(8) .
Re1A Re2A 2.6106(10) 2_566
Re1A Re2A 2.6161(9) .
Re2A S1A 2.393(2) .
Re2A S4A 2.396(2) 2_566
Re2A S2A 2.418(2) .
Re2A Cl2A 2.425(3) .
Re2A S3A 2.428(2) 2_566
Re2A Re3A 2.5970(12) 2_566
Re2A Re3A 2.6039(9) .
Re2A Re1A 2.6106(10) 2_566
Re3A Cl3A 2.4022(19) .
Re3A S2A 2.402(2) 2_566
Re3A S1A 2.414(2) .
Re3A S3A 2.419(2) 2_566
Re3A S4A 2.423(2) .
Re3A Re1A 2.5935(8) 2_566
Re3A Re2A 2.5970(12) 2_566
S2A Re3A 2.402(2) 2_566
S3A Re3A 2.419(2) 2_566
S3A Re2A 2.428(2) 2_566
S4A Re2A 2.396(2) 2_566
Re1B S3B 2.408(2) .
Re1B S4B 2.409(2) .
Re1B S1B 2.410(2) .
Re1B S2B 2.413(2) .
Re1B Cl1B 2.426(2) .
Re1B Re2B 2.6023(10) .
Re1B Re3B 2.6025(8) .
Re1B Re2B 2.6061(11) 2
Re1B Re3B 2.6071(8) 2
Re2B S1B 2.397(2) 2
Re2B S3B 2.398(2) .
Re2B S2B 2.414(2) 2
Re2B Cl2B 2.417(3) .
Re2B S4B 2.418(2) .
Re2B Re3B 2.6028(8) 2
Re2B Re1B 2.6061(11) 2
Re2B Re3B 2.6081(11) .
Re3B S1B 2.401(2) 2
Re3B S2B 2.403(2) .
Re3B Cl3B 2.420(2) .
Re3B S3B 2.422(2) 2
Re3B S4B 2.423(2) .
Re3B Re2B 2.6028(8) 2
Re3B Re1B 2.6071(8) 2
S1B Re2B 2.397(2) 2
S1B Re3B 2.401(2) 2
S2B Re2B 2.414(2) 2
S3B Re3B 2.422(2) 2
N1C C1C 1.498(11) .
N1C C13C 1.517(11) .
N1C C5C 1.534(11) .
N1C C9C 1.540(11) .
C1C C2C 1.544(12) .
C1C H1C1 0.9700 .
C1C H1C2 0.9700 .
C2C C3C 1.537(13) .
C2C H2C1 0.9700 .
C2C H2C2 0.9700 .
C3C C4C 1.528(14) .
C3C H3C1 0.9700 .
C3C H3C2 0.9700 .
C4C H4C1 0.9600 .
C4C H4C2 0.9600 .
C4C H4C3 0.9600 .
C5C C6C 1.523(12) .
C5C H5C1 0.9700 .
C5C H5C2 0.9700 .
C6C C7C 1.539(14) .
C6C H6C1 0.9700 .
C6C H6C2 0.9700 .
C7C C8C 1.514(14) .
C7C H7C1 0.9700 .
C7C H7C2 0.9700 .
C8C H8C1 0.9600 .
C8C H8C2 0.9600 .
C8C H8C3 0.9600 .
C9C C10C 1.510(12) .
C9C H9C1 0.9700 .
C9C H9C2 0.9700 .
C10C C11C 1.551(12) .
C10C H10A 0.9700 .
C10C H10B 0.9700 .
C11C C12C 1.521(13) .
C11C H11A 0.9700 .
C11C H11B 0.9700 .
C12C H12A 0.9600 .
C12C H12B 0.9600 .
C12C H12C 0.9600 .
C13C C14C 1.515(12) .
C13C H13A 0.9700 .
C13C H13B 0.9700 .
C14C C15C 1.535(12) .
C14C H14A 0.9700 .
C14C H14B 0.9700 .
C15C C16C 1.516(15) .
C15C H15A 0.9700 .
C15C H15B 0.9700 .
C16C H16A 0.9600 .
C16C H16B 0.9600 .
C16C H16C 0.9600 .
N1D C1D 1.512(10) .
N1D C9D 1.507(11) .
N1D C13D 1.516(11) .
N1D C5D 1.546(10) .
C1D C2D 1.523(12) .
C1D H1D1 0.9700 .
C1D H1D2 0.9700 .
C2D C3D 1.511(12) .
C2D H2D1 0.9700 .
C2D H2D2 0.9700 .
C3D C4D 1.525(13) .
C3D H3D1 0.9700 .
C3D H3D2 0.9700 .
C4D H4D1 0.9600 .
C4D H4D2 0.9600 .
C4D H4D3 0.9600 .
C5D C6D 1.495(13) .
C5D H5D1 0.9700 .
C5D H5D2 0.9700 .
C6D C7D 1.546(13) .
C6D H6D1 0.9700 .
C6D H6D2 0.9700 .
C7D C8D 1.501(15) .
C7D H7D1 0.9700 .
C7D H7D2 0.9700 .
C8D H8D1 0.9600 .
C8D H8D2 0.9600 .
C8D H8D3 0.9600 .
C9D C10D 1.534(14) .
C9D H9D1 0.9700 .
C9D H9D2 0.9700 .
C10D C11D 1.515(14) .
C10D H10C 0.9700 .
C10D H10D 0.9700 .
C11D C12D 1.529(16) .
C11D H11C 0.9700 .
C11D H11D 0.9700 .
C12D H12D 0.9600 .
C12D H12E 0.9600 .
C12D H12F 0.9600 .
C13D C14D 1.513(12) .
C13D H13C 0.9700 .
C13D H13D 0.9700 .
C14D C15D 1.527(13) .
C14D H14C 0.9700 .
C14D H14D 0.9700 .
C15D C16D 1.530(14) .
C15D H15C 0.9700 .
C15D H15D 0.9700 .
C16D H16D 0.9600 .
C16D H16E 0.9600 .
C16D H16F 0.9600 .
N1E C13E 1.508(11) .
N1E C1E 1.520(12) .
N1E C9E 1.551(12) .
N1E C5E 1.551(14) .
C1E C2E 1.501(12) .
C1E H1E1 0.9700 .
C1E H1E2 0.9700 .
C2E C3E 1.540(14) .
C2E H2E1 0.9700 .
C2E H2E2 0.9700 .
C3E C4E 1.506(12) .
C3E H3E1 0.9700 .
C3E H3E2 0.9700 .
C4E H4E1 0.9600 .
C4E H4E2 0.9600 .
C4E H4E3 0.9600 .
C5E C6E 1.523(13) .
C5E H5E1 0.9700 .
C5E H5E2 0.9700 .
C6E C7E 1.556(14) .
C6E H6E1 0.9700 .
C6E H6E2 0.9700 .
C7E C8E 1.523(16) .
C7E H7E1 0.9700 .
C7E H7E2 0.9700 .
C8E H8E1 0.9600 .
C8E H8E2 0.9600 .
C8E H8E3 0.9600 .
C9E C10E 1.535(16) .
C9E H9E1 0.9700 .
C9E H9E2 0.9700 .
C10E C11E 1.550(13) .
C10E H10E 0.9700 .
C10E H10F 0.9700 .
C11E C12E 1.545(18) .
C11E H11E 0.9700 .
C11E H11F 0.9700 .
C12E H12G 0.9600 .
C12E H12H 0.9600 .
C12E H12I 0.9600 .
C13E C14E 1.524(13) .
C13E H13E 0.9700 .
C13E H13F 0.9700 .
C14E C15E 1.520(13) .
C14E H14E 0.9700 .
C14E H14F 0.9700 .
C15E C16E 1.532(16) .
C15E H15E 0.9700 .
C15E H15F 0.9700 .
C16E H16G 0.9600 .
C16E H16H 0.9600 .
C16E H16I 0.9600 .
