#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:34:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179586 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/51/4505113.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_4505113
loop_
_publ_author_name
'Perruchas, Sandrine'
'Boubekeur, Kamal'
'Batail, Patrick'
_publ_section_title
;
 Hydrogen Bonds in Radical Cation Salts of TTF(CH2OH)4:  First
 Complete Series with the Octahedral Rhenium Cluster Anions
 [Re6S8-nCl6+n]n-4(n= 0, 1, 2, 3)
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1585
_journal_paper_doi               10.1021/cg0500573
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         C40H48Cl8O16Re6S23
_chemical_formula_sum            'C40 H48 Cl8 O16 Re6 S23'
_chemical_formula_weight         2922.96
_chemical_name_common            '4(TTF(CH2OH)4), Re6S7Cl7, Cl'
_chemical_name_systematic
;
[TTF(CH2OH)4]4[Re6S7Cl7]Cl
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.86(3)
_cell_angle_beta                 100.00(3)
_cell_angle_gamma                108.54(3)
_cell_formula_units_Z            2
_cell_length_a                   12.045(2)
_cell_length_b                   12.427(3)
_cell_length_c                   25.760(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      1.75
_cell_volume                     3584.3(15)
_computing_cell_refinement       'SELECT, CELL  [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 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       'rotation, phi incr. 0.9'
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.1579
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12856
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    11.119
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, Stoe-IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.655
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         12856
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [0.00000+1.00000exp(3.60(sinθ/λ)²)]/
   [σ²(Fo²)+0.0000+0.0000*P+(0.0122P)²+0.0000sinθ/λ]
 where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                6651
_reflns_number_total             12856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0500573si20050213_123249.cif
_cod_data_source_block           3
_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_cell_volume        3584.3(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505113
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 0.06158(4) 0.12269(5) 0.46474(2) 0.03233(14) Uani 1 1 d .
Re2 Re -0.14667(4) -0.02217(5) 0.46037(2) 0.03257(14) Uani 1 1 d .
Re3 Re 0.02894(4) -0.09167(5) 0.45148(2) 0.03348(14) Uani 1 1 d .
Cl1 Cl 0.1388(3) 0.2812(3) 0.41665(19) 0.0608(12) Uani 1 1 d .
Cl2 Cl -0.3387(3) -0.0444(4) 0.4079(2) 0.0629(12) Uani 1 1 d .
Cl3 Cl 0.0700(4) -0.2133(4) 0.3888(2) 0.0734(14) Uani 1 1 d .
S1 S 0.1676(3) 0.2207(3) 0.54979(17) 0.0456(10) Uani 0.88 1 d P
S2 S 0.2224(3) 0.0515(4) 0.46002(19) 0.0521(11) Uani 0.88 1 d P
S3 S -0.0534(4) 0.0059(4) 0.3850(2) 0.0682(14) Uani 0.88 1 d P
S4 S -0.1052(4) 0.1779(4) 0.4769(2) 0.0613(12) Uani 0.88 1 d P
Cl01 Cl 0.1676(3) 0.2207(3) 0.54979(17) 0.0456(10) Uani 0.13 1 d P
Cl02 Cl 0.2224(3) 0.0515(4) 0.46002(19) 0.0521(11) Uani 0.13 1 d P
Cl03 Cl -0.0534(4) 0.0059(4) 0.3850(2) 0.0682(14) Uani 0.13 1 d P
Cl04 Cl -0.1052(4) 0.1779(4) 0.4769(2) 0.0613(12) Uani 0.13 1 d P
Re1A Re 0.34146(5) 0.93574(5) -0.00191(2) 0.03973(16) Uani 1 1 d .
Re2A Re 0.51992(5) 0.86241(5) 0.00982(2) 0.04097(16) Uani 1 1 d .
Re3A Re 0.52491(5) 1.03284(5) 0.07115(2) 0.04028(16) Uani 1 1 d .
Cl1A Cl 0.1337(3) 0.8487(4) -0.00347(19) 0.0689(14) Uani 1 1 d .
Cl2A Cl 0.5459(4) 0.6811(4) 0.0193(2) 0.0691(13) Uani 1 1 d .
Cl3A Cl 0.5630(4) 1.0838(5) 0.16527(16) 0.0700(13) Uani 1 1 d .
S1A S 0.3929(3) 0.8423(4) 0.07391(16) 0.0539(12) Uani 0.88 1 d P
S2A S 0.3108(3) 1.0389(4) -0.07760(16) 0.0500(10) Uani 0.88 1 d P
S3A S 0.3541(4) 1.0982(4) 0.05386(18) 0.0636(12) Uani 0.88 1 d P
S4A S 0.3490(4) 0.7854(5) -0.0569(2) 0.0769(15) Uani 0.88 1 d P
L01A Cl 0.3929(3) 0.8423(4) 0.07391(16) 0.0539(12) Uani 0.13 1 d P
L02A Cl 0.3108(3) 1.0389(4) -0.07760(16) 0.0500(10) Uani 0.13 1 d P
L03A Cl 0.3541(4) 1.0982(4) 0.05386(18) 0.0636(12) Uani 0.13 1 d P
L04A Cl 0.3490(4) 0.7854(5) -0.0569(2) 0.0769(15) Uani 0.13 1 d P
S1B S -0.5605(3) -0.6826(3) 0.40562(15) 0.0391(9) Uani 1 1 d .
S2B S -0.3679(3) -0.4834(3) 0.45936(15) 0.0392(9) Uani 1 1 d .
S3B S -0.6949(3) -0.5217(3) 0.34831(15) 0.0411(9) Uani 1 1 d .
S4B S -0.5091(3) -0.3200(3) 0.40382(14) 0.0341(8) Uani 1 1 d .
C1B C -0.4583(14) -0.8315(12) 0.4548(6) 0.048(4) Uani 1 1 d .
H1B1 H -0.3800 -0.8403 0.4604 0.057 Uiso 1 1 calc R
H1B2 H -0.4951 -0.8574 0.4848 0.057 Uiso 1 1 calc R
C2B C -0.2479(11) -0.6120(14) 0.5123(6) 0.048(4) Uani 1 1 d .
H2B1 H -0.2592 -0.5982 0.5480 0.058 Uiso 1 1 calc R
H2B2 H -0.2339 -0.6845 0.5095 0.058 Uiso 1 1 calc R
C3B C -0.4476(11) -0.7090(10) 0.4488(5) 0.032(3) Uani 1 1 d .
C4B C -0.3576(11) -0.6164(11) 0.4732(5) 0.032(3) Uani 1 1 d .
C5B C -0.5010(10) -0.5353(10) 0.4163(5) 0.030(3) Uani 1 1 d .
C6B C -0.5616(11) -0.4669(12) 0.3922(5) 0.033(3) Uani 1 1 d .
C7B C -0.7200(11) -0.3945(12) 0.3414(5) 0.037(3) Uani 1 1 d .
C8B C -0.6326(13) -0.2995(12) 0.3670(5) 0.037(3) Uani 1 1 d .
C9B C -0.8356(13) -0.4003(14) 0.3070(8) 0.062(5) Uani 1 1 d .
H9B1 H -0.8680 -0.3476 0.3225 0.074 Uiso 1 1 calc R
H9B2 H -0.8217 -0.3775 0.2724 0.074 Uiso 1 1 calc R
C10B C -0.6375(12) -0.1783(12) 0.3638(6) 0.040(4) Uani 1 1 d .
H10A H -0.5672 -0.1308 0.3520 0.049 Uiso 1 1 calc R
H10B H -0.7072 -0.1796 0.3381 0.049 Uiso 1 1 calc R
O1B O -0.5283(8) -0.8936(8) 0.4085(4) 0.048(3) Uani 1 1 d .
H1B H -0.4960 -0.8716 0.3835 0.072 Uiso 1 1 calc R
O2B O -0.1507(9) -0.5260(11) 0.5024(5) 0.077(4) Uani 1 1 d .
H2B H -0.0909 -0.5239 0.5238 0.116 Uiso 1 1 calc R
O3B O -0.9162(12) -0.5077(15) 0.3015(7) 0.114(6) Uani 1 1 d .
O4B O -0.6428(9) -0.1325(8) 0.4128(4) 0.052(3) Uani 1 1 d .
H4B H -0.6448 -0.0675 0.4105 0.078 Uiso 1 1 calc R
S1C S 0.7808(3) 0.5292(3) 0.35311(15) 0.0421(9) Uani 1 1 d .
S2C S 0.5712(3) 0.3502(3) 0.29532(15) 0.0402(9) Uani 1 1 d .
S3C S 0.6662(4) 0.7174(3) 0.30806(17) 0.0545(11) Uani 1 1 d .
S4C S 0.4622(4) 0.5384(4) 0.24832(16) 0.0543(11) Uani 1 1 d .
C1C C 0.8999(14) 0.3775(16) 0.3816(8) 0.063(5) Uani 1 1 d .
H1C1 H 0.8803 0.3098 0.4005 0.076 Uiso 1 1 calc R
H1C2 H 0.9461 0.3667 0.3558 0.076 Uiso 1 1 calc R
C2C C 0.6685(13) 0.1827(11) 0.3206(7) 0.050(4) Uani 1 1 d .
H2C1 H 0.7006 0.1668 0.2903 0.060 Uiso 1 1 calc R
H2C2 H 0.7123 0.1618 0.3517 0.060 Uiso 1 1 calc R
C3C C 0.7867(11) 0.3941(14) 0.3536(6) 0.045(4) Uani 1 1 d .
C4C C 0.6859(12) 0.3072(12) 0.3273(6) 0.042(4) Uani 1 1 d .
C5C C 0.6432(11) 0.4930(11) 0.3121(6) 0.037(3) Uani 1 1 d .
C6C C 0.5963(11) 0.5748(12) 0.2919(5) 0.033(3) Uani 1 1 d .
C7C C 0.5633(16) 0.7582(12) 0.2624(7) 0.055(5) Uani 1 1 d D
C8C C 0.4702(15) 0.6765(15) 0.2366(6) 0.049(4) Uani 1 1 d .
C9C C 0.5952(17) 0.8892(13) 0.2620(7) 0.073(6) Uani 1 1 d D
H9C1 H 0.6574 0.9286 0.2921 0.088 Uiso 1 1 calc R
H9C2 H 0.6218 0.9144 0.2297 0.088 Uiso 1 1 calc R
C10C C 0.374(2) 0.693(2) 0.1924(9) 0.095(7) Uani 1 1 d .
H10C H 0.4121 0.7467 0.1691 0.114 Uiso 1 1 calc R
H10D H 0.3300 0.6209 0.1716 0.114 Uiso 1 1 calc R
O1C O 0.9631(14) 0.4659(14) 0.4149(8) 0.150(9) Uani 1 1 d .
H1C H 0.9240 0.4747 0.4368 0.225 Uiso 1 1 calc R
O2C O 0.5479(9) 0.1166(8) 0.3133(4) 0.057(3) Uani 1 1 d .
O3CA O 0.714(2) 0.946(2) 0.2959(9) 0.056(11) Uani 0.37(3) 1 d PD
O3CB O 0.484(2) 0.910(2) 0.2652(13) 0.116(12) Uani 0.63(3) 1 d PD
O4C O 0.2967(19) 0.734(2) 0.2157(8) 0.170(9) Uani 1 1 d .
H4C H 0.3348 0.7952 0.2333 0.255 Uiso 1 1 calc R
S1D S 1.1853(3) 0.9297(4) 0.15321(17) 0.0500(10) Uani 1 1 d .
S2D S 0.9859(4) 0.9764(4) 0.0905(2) 0.0642(12) Uani 1 1 d .
S3D S 0.8596(3) 0.7167(4) 0.05123(18) 0.0583(12) Uani 1 1 d .
S4D S 1.0554(4) 0.6617(4) 0.11384(19) 0.0569(11) Uani 1 1 d .
C1D C 1.3049(17) 1.1634(18) 0.1828(9) 0.083(7) Uani 1 1 d .
H1D1 H 1.3579 1.2005 0.1595 0.099 Uiso 1 1 calc R
H1D2 H 1.2823 1.2207 0.2008 0.099 Uiso 1 1 calc R
C2D C 1.091(2) 1.206(2) 0.1138(11) 0.104(8) Uani 1 1 d .
H2D1 H 1.1513 1.2643 0.1388 0.124 Uiso 1 1 calc R
H2D2 H 1.1019 1.2245 0.0783 0.124 Uiso 1 1 calc R
C3D C 1.1936(15) 1.0716(15) 0.1509(7) 0.059(5) Uani 1 1 d .
C4D C 1.1037(17) 1.0926(15) 0.1227(7) 0.061(5) Uani 1 1 d .
C5D C 1.0500(13) 0.8771(14) 0.1127(7) 0.049(4) Uani 1 1 d .
C6D C 0.9927(12) 0.7614(13) 0.0952(6) 0.042(4) Uani 1 1 d .
C7D C 0.8577(13) 0.5780(18) 0.0428(8) 0.075(6) Uani 1 1 d .
C8D C 0.9457(15) 0.5538(16) 0.0714(8) 0.063(5) Uani 1 1 d .
C9D C 0.7541(17) 0.496(2) 0.0043(7) 0.090(8) Uani 1 1 d .
H9D1 H 0.7715 0.4262 -0.0026 0.108 Uiso 1 1 calc R
H9D2 H 0.6833 0.4763 0.0199 0.108 Uiso 1 1 calc R
C10D C 0.9636(19) 0.4384(15) 0.0743(10) 0.086(7) Uani 1 1 d .
H10E H 0.9181 0.3953 0.0988 0.103 Uiso 1 1 calc R
H10F H 0.9351 0.3958 0.0397 0.103 Uiso 1 1 calc R
O1D O 1.3620(14) 1.1068(18) 0.2200(7) 0.130(7) Uani 1 1 d .
O2D O 0.9714(15) 1.2027(14) 0.1205(7) 0.104(5) Uani 1 1 d .
O3D O 0.7328(11) 0.5427(14) -0.0425(6) 0.108(6) Uani 1 1 d .
H3D H 0.7920 0.5572 -0.0561 0.162 Uiso 1 1 calc R
O4D O 1.0872(14) 0.4540(13) 0.0915(7) 0.104(5) Uani 1 1 d .
H4D H 1.1107 0.4895 0.1209 0.156 Uiso 1 1 calc R
S1E S -0.1139(4) 0.6078(4) 0.21313(18) 0.0596(12) Uani 1 1 d .
S2E S -0.2915(3) 0.6933(4) 0.15431(17) 0.0576(12) Uani 1 1 d .
S3E S 0.0506(3) 0.8618(4) 0.25655(16) 0.0525(10) Uani 1 1 d .
S4E S -0.1321(3) 0.9502(4) 0.20553(18) 0.0562(11) Uani 1 1 d .
C1E C -0.248(2) 0.3879(16) 0.1801(8) 0.086(7) Uani 1 1 d .
H1E1 H -0.3291 0.3367 0.1755 0.104 Uiso 1 1 calc R
H1E2 H -0.2126 0.3688 0.1514 0.104 Uiso 1 1 calc R
C2E C -0.4414(16) 0.480(2) 0.1190(7) 0.096(9) Uani 1 1 d .
H2E1 H -0.4335 0.4765 0.0822 0.115 Uiso 1 1 calc R
H2E2 H -0.4647 0.4022 0.1290 0.115 Uiso 1 1 calc R
C3E C -0.2458(14) 0.5069(15) 0.1795(7) 0.057(5) Uani 1 1 d .
C4E C -0.3242(14) 0.5462(18) 0.1520(7) 0.069(6) Uani 1 1 d .
C5E C -0.1565(13) 0.7236(13) 0.1963(7) 0.050(4) Uani 1 1 d .
C6E C -0.0868(12) 0.8313(14) 0.2158(6) 0.046(4) Uani 1 1 d .
C7E C 0.0751(14) 1.0059(14) 0.2725(6) 0.052(4) Uani 1 1 d .
C8E C -0.0119(13) 1.0449(14) 0.2496(6) 0.049(4) Uani 1 1 d .
C9E C 0.1837(15) 1.0697(19) 0.3113(7) 0.076(6) Uani 1 1 d .
H9E1 H 0.2104 1.1490 0.3039 0.091 Uiso 1 1 calc R
H9E2 H 0.1661 1.0669 0.3467 0.091 Uiso 1 1 calc R
C10E C -0.0137(18) 1.1635(18) 0.2582(7) 0.074(6) Uani 1 1 d .
H10G H -0.0296 1.1750 0.2932 0.089 Uiso 1 1 calc R
H10H H 0.0643 1.2168 0.2567 0.089 Uiso 1 1 calc R
O1E O -0.1807(16) 0.3762(14) 0.2296(7) 0.123(6) Uani 1 1 d .
H1E H -0.1805 0.3103 0.2304 0.184 Uiso 1 1 calc R
O2E O -0.5281(12) 0.525(2) 0.1239(6) 0.148(9) Uani 1 1 d .
H2E H -0.5912 0.4849 0.1052 0.221 Uiso 1 1 calc R
O3E O 0.2749(10) 1.0218(14) 0.3085(5) 0.092(5) Uani 1 1 d .
H3E H 0.2899 1.0246 0.2786 0.138 Uiso 1 1 calc R
O4E O -0.0999(14) 1.1870(14) 0.2205(8) 0.120(6) Uani 1 1 d .
H4E H -0.0863 1.1784 0.1908 0.180 Uiso 1 1 calc R
Cl Cl -0.8387(8) -0.5788(8) 0.2062(3) 0.162(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
Cl1 Re1 S4 93.27(14) . .
Cl1 Re1 S2 93.37(13) . .
S4 Re1 S2 173.23(14) . .
Cl1 Re1 S3 92.00(17) . .
S4 Re1 S3 90.62(17) . .
S2 Re1 S3 90.47(17) . .
Cl1 Re1 S1 94.58(15) . .
S4 Re1 S1 89.11(16) . .
S2 Re1 S1 89.04(15) . .
S3 Re1 S1 173.42(14) . .
Cl1 Re1 Re2 133.79(11) . .
S4 Re1 Re2 57.48(11) . .
S2 Re1 Re2 117.99(10) . .
S3 Re1 Re2 57.38(11) . .
S1 Re1 Re2 117.34(9) . .
Cl1 Re1 Re3 134.28(12) . .
S4 Re1 Re3 117.46(11) . .
S2 Re1 Re3 58.00(10) . .
S3 Re1 Re3 57.24(13) . .
S1 Re1 Re3 117.31(10) . .
Re2 Re1 Re3 60.05(3) . .
Cl1 Re1 Re3 135.79(12) . 2_556
S4 Re1 Re3 56.72(12) . 2_556
S2 Re1 Re3 117.04(11) . 2_556
S3 Re1 Re3 117.26(11) . 2_556
S1 Re1 Re3 57.45(9) . 2_556
Re2 Re1 Re3 59.92(4) . 2_556
Re3 Re1 Re3 89.90(4) . 2_556
Cl02 Re2 S2 0.0(3) 2_556 2_556
Cl02 Re2 S4 89.80(16) 2_556 .
S2 Re2 S4 89.80(16) 2_556 .
Cl02 Re2 S3 174.57(16) 2_556 .
S2 Re2 S3 174.57(16) 2_556 .
S4 Re2 S3 91.04(17) . .
Cl02 Re2 Cl2 92.96(16) 2_556 .
S2 Re2 Cl2 92.96(16) 2_556 .
S4 Re2 Cl2 91.45(16) . .
S3 Re2 Cl2 92.37(17) . .
Cl02 Re2 Cl01 89.43(15) 2_556 2_556
S2 Re2 Cl01 89.43(15) 2_556 2_556
S4 Re2 Cl01 173.62(15) . 2_556
S3 Re2 Cl01 89.14(17) . 2_556
Cl2 Re2 Cl01 94.91(14) . 2_556
Cl02 Re2 S1 89.43(15) 2_556 2_556
S2 Re2 S1 89.43(15) 2_556 2_556
S4 Re2 S1 173.62(15) . 2_556
S3 Re2 S1 89.14(17) . 2_556
Cl2 Re2 S1 94.91(14) . 2_556
Cl01 Re2 S1 0.0(2) 2_556 2_556
Cl02 Re2 Re1 118.36(11) 2_556 .
S2 Re2 Re1 118.36(11) 2_556 .
S4 Re2 Re1 57.52(10) . .
S3 Re2 Re1 57.99(13) . .
Cl2 Re2 Re1 133.13(10) . .
Cl01 Re2 Re1 117.61(9) 2_556 .
S1 Re2 Re1 117.61(9) 2_556 .
Cl02 Re2 Re3 58.22(11) 2_556 2_556
S2 Re2 Re3 58.22(11) 2_556 2_556
S4 Re2 Re3 56.82(12) . 2_556
S3 Re2 Re3 118.12(12) . 2_556
Cl2 Re2 Re3 133.79(13) . 2_556
Cl01 Re2 Re3 117.71(11) 2_556 2_556
S1 Re2 Re3 117.71(11) 2_556 2_556
Re1 Re2 Re3 60.17(4) . 2_556
Cl02 Re2 Re3 117.57(11) 2_556 .
S2 Re2 Re3 117.57(11) 2_556 .
S4 Re2 Re3 117.55(11) . .
S3 Re2 Re3 57.44(13) . .
Cl2 Re2 Re3 136.09(13) . .
Cl01 Re2 Re3 57.52(9) 2_556 .
S1 Re2 Re3 57.52(9) 2_556 .
Re1 Re2 Re3 60.10(3) . .
Re3 Re2 Re3 90.07(4) 2_556 .
Cl04 Re3 S4 0.0(2) 2_556 2_556
Cl04 Re3 S3 174.54(19) 2_556 .
S4 Re3 S3 174.54(19) 2_556 .
Cl04 Re3 Cl3 91.6(2) 2_556 .
S4 Re3 Cl3 91.6(2) 2_556 .
S3 Re3 Cl3 93.8(2) . .
Cl04 Re3 Cl01 89.97(14) 2_556 2_556
S4 Re3 Cl01 89.97(14) 2_556 2_556
S3 Re3 Cl01 89.31(14) . 2_556
Cl3 Re3 Cl01 93.27(15) . 2_556
Cl04 Re3 S1 89.97(14) 2_556 2_556
S4 Re3 S1 89.97(14) 2_556 2_556
S3 Re3 S1 89.31(14) . 2_556
Cl3 Re3 S1 93.27(15) . 2_556
Cl01 Re3 S1 0.00(17) 2_556 2_556
Cl04 Re3 S2 89.66(15) 2_556 .
S4 Re3 S2 89.66(15) 2_556 .
S3 Re3 S2 90.46(15) . .
Cl3 Re3 S2 93.11(15) . .
Cl01 Re3 S2 173.62(15) 2_556 .
S1 Re3 S2 173.62(15) 2_556 .
Cl04 Re3 Re2 57.76(13) 2_556 2_556
S4 Re3 Re2 57.76(13) 2_556 2_556
S3 Re3 Re2 118.05(14) . 2_556
Cl3 Re3 Re2 133.93(13) . 2_556
Cl01 Re3 Re2 117.69(11) 2_556 2_556
S1 Re3 Re2 117.69(11) 2_556 2_556
S2 Re3 Re2 57.07(12) . 2_556
Cl04 Re3 Re2 117.78(12) 2_556 .
S4 Re3 Re2 117.78(12) 2_556 .
S3 Re3 Re2 57.51(12) . .
Cl3 Re3 Re2 136.14(13) . .
Cl01 Re3 Re2 57.72(10) 2_556 .
S1 Re3 Re2 57.72(10) 2_556 .
S2 Re3 Re2 117.10(11) . .
Re2 Re3 Re2 89.93(4) 2_556 .
Cl04 Re3 Re1 117.91(13) 2_556 .
S4 Re3 Re1 117.91(13) 2_556 .
S3 Re3 Re1 57.92(14) . .
Cl3 Re3 Re1 135.39(12) . .
Cl01 Re3 Re1 117.55(10) 2_556 .
S1 Re3 Re1 117.55(10) 2_556 .
S2 Re3 Re1 57.31(11) . .
Re2 Re3 Re1 60.17(4) 2_556 .
Re2 Re3 Re1 59.85(3) . .
Re3 S1 Re2 64.75(9) 2_556 2_556
Re3 S1 Re1 64.73(10) 2_556 .
Re2 S1 Re1 64.75(11) 2_556 .
Re2 S2 Re1 65.27(11) 2_556 .
Re2 S2 Re3 64.71(9) 2_556 .
Re1 S2 Re3 64.70(9) . .
Re3 S3 Re2 65.05(13) . .
Re3 S3 Re1 64.84(14) . .
Re2 S3 Re1 64.63(14) . .
Re3 S4 Re2 65.42(12) 2_556 .
Re3 S4 Re1 65.59(12) 2_556 .
Re2 S4 Re1 65.00(13) . .
S4A Re1A Cl1A 92.80(18) . .
S4A Re1A S3A 174.34(16) . .
Cl1A Re1A S3A 92.85(18) . .
S4A Re1A S1A 89.53(18) . .
Cl1A Re1A S1A 91.64(14) . .
S3A Re1A S1A 90.67(17) . .
S4A Re1A S2A 90.41(17) . .
Cl1A Re1A S2A 94.08(14) . .
S3A Re1A S2A 88.82(16) . .
S1A Re1A S2A 174.28(12) . .
S4A Re1A Re3A 57.53(12) . 2_675
Cl1A Re1A Re3A 135.32(12) . 2_675
S3A Re1A Re3A 117.62(11) . 2_675
S1A Re1A Re3A 117.88(11) . 2_675
S2A Re1A Re3A 57.62(10) . 2_675
S4A Re1A Re2A 57.00(13) . .
Cl1A Re1A Re2A 133.89(13) . .
S3A Re1A Re2A 118.65(12) . .
S1A Re1A Re2A 57.94(11) . .
S2A Re1A Re2A 117.56(10) . .
Re3A Re1A Re2A 59.97(3) 2_675 .
S4A Re1A Re3A 117.32(13) . .
Cl1A Re1A Re3A 134.52(12) . .
S3A Re1A Re3A 58.35(12) . .
S1A Re1A Re3A 57.93(10) . .
S2A Re1A Re3A 117.25(10) . .
Re3A Re1A Re3A 90.15(3) 2_675 .
Re2A Re1A Re3A 60.34(3) . .
S4A Re2A L03A 91.52(17) . 2_675
S4A Re2A S3A 91.52(17) . 2_675
L03A Re2A S3A 0.0(3) 2_675 2_675
S4A Re2A Cl2A 92.30(19) . .
L03A Re2A Cl2A 90.86(18) 2_675 .
S3A Re2A Cl2A 90.86(18) 2_675 .
S4A Re2A L02A 173.38(18) . 2_675
L03A Re2A L02A 89.20(15) 2_675 2_675
S3A Re2A L02A 89.20(15) 2_675 2_675
Cl2A Re2A L02A 94.28(16) . 2_675
S4A Re2A S2A 173.38(18) . 2_675
L03A Re2A S2A 89.20(15) 2_675 2_675
S3A Re2A S2A 89.20(15) 2_675 2_675
Cl2A Re2A S2A 94.28(16) . 2_675
L02A Re2A S2A 0.0(3) 2_675 2_675
S4A Re2A S1A 89.05(16) . .
L03A Re2A S1A 174.21(17) 2_675 .
S3A Re2A S1A 174.21(17) 2_675 .
Cl2A Re2A S1A 94.88(17) . .
L02A Re2A S1A 89.57(14) 2_675 .
S2A Re2A S1A 89.57(14) 2_675 .
S4A Re2A Re3A 57.44(13) . 2_675
L03A Re2A Re3A 58.49(12) 2_675 2_675
S3A Re2A Re3A 58.49(12) 2_675 2_675
Cl2A Re2A Re3A 132.77(13) . 2_675
L02A Re2A Re3A 117.83(10) 2_675 2_675
S2A Re2A Re3A 117.83(10) 2_675 2_675
S1A Re2A Re3A 117.40(11) . 2_675
S4A Re2A Re1A 56.71(15) . .
L03A Re2A Re1A 118.39(12) 2_675 .
S3A Re2A Re1A 118.39(12) 2_675 .
Cl2A Re2A Re1A 135.33(10) . .
L02A Re2A Re1A 117.35(12) 2_675 .
S2A Re2A Re1A 117.35(12) 2_675 .
S1A Re2A Re1A 57.46(10) . .
Re3A Re2A Re1A 59.96(3) 2_675 .
S4A Re2A Re1A 117.38(14) . 2_675
L03A Re2A Re1A 57.51(13) 2_675 2_675
S3A Re2A Re1A 57.51(13) 2_675 2_675
Cl2A Re2A Re1A 134.87(10) . 2_675
L02A Re2A Re1A 57.83(10) 2_675 2_675
S2A Re2A Re1A 57.83(10) 2_675 2_675
S1A Re2A Re1A 117.26(12) . 2_675
Re3A Re2A Re1A 60.02(4) 2_675 2_675
Re1A Re2A Re1A 89.73(3) . 2_675
L04A Re3A S4A 0.0(3) 2_675 2_675
L04A Re3A L02A 89.99(16) 2_675 2_675
S4A Re3A L02A 89.99(16) 2_675 2_675
L04A Re3A S2A 89.99(16) 2_675 2_675
S4A Re3A S2A 89.99(16) 2_675 2_675
L02A Re3A S2A 0.00(17) 2_675 2_675
L04A Re3A S1A 172.85(17) 2_675 .
S4A Re3A S1A 172.85(17) 2_675 .
L02A Re3A S1A 89.50(15) 2_675 .
S2A Re3A S1A 89.50(15) 2_675 .
L04A Re3A Cl3A 91.78(18) 2_675 .
S4A Re3A Cl3A 91.78(18) 2_675 .
L02A Re3A Cl3A 92.99(16) 2_675 .
S2A Re3A Cl3A 92.99(16) 2_675 .
S1A Re3A Cl3A 95.37(16) . .
L04A Re3A S3A 90.13(17) 2_675 .
S4A Re3A S3A 90.13(17) 2_675 .
L02A Re3A S3A 173.40(16) 2_675 .
S2A Re3A S3A 173.40(16) 2_675 .
S1A Re3A S3A 89.56(15) . .
Cl3A Re3A S3A 93.60(17) . .
L04A Re3A Re1A 56.55(15) 2_675 2_675
S4A Re3A Re1A 56.55(15) 2_675 2_675
L02A Re3A Re1A 57.93(9) 2_675 2_675
S2A Re3A Re1A 57.93(9) 2_675 2_675
S1A Re3A Re1A 117.53(12) . 2_675
Cl3A Re3A Re1A 133.42(11) . 2_675
S3A Re3A Re1A 117.04(11) . 2_675
L04A Re3A Re2A 56.75(13) 2_675 2_675
S4A Re3A Re2A 56.75(13) 2_675 2_675
L02A Re3A Re2A 117.95(10) 2_675 2_675
S2A Re3A Re2A 117.95(10) 2_675 2_675
S1A Re3A Re2A 117.54(10) . 2_675
Cl3A Re3A Re2A 133.14(13) . 2_675
S3A Re3A Re2A 57.04(11) . 2_675
Re1A Re3A Re2A 60.06(3) 2_675 2_675
L04A Re3A Re1A 116.81(13) 2_675 .
S4A Re3A Re1A 116.81(13) 2_675 .
L02A Re3A Re1A 117.18(12) 2_675 .
S2A Re3A Re1A 117.18(12) 2_675 .
S1A Re3A Re1A 57.41(10) . .
Cl3A Re3A Re1A 136.69(11) . .
S3A Re3A Re1A 57.13(12) . .
Re1A Re3A Re1A 89.85(3) 2_675 .
Re2A Re3A Re1A 60.14(3) 2_675 .
Re1A S1A Re2A 64.60(10) . .
Re1A S1A Re3A 64.66(10) . .
Re2A S1A Re3A 64.81(9) . .
Re2A S2A Re3A 65.09(10) 2_675 2_675
Re2A S2A Re1A 64.72(10) 2_675 .
Re3A S2A Re1A 64.45(11) 2_675 .
Re2A S3A Re1A 65.20(13) 2_675 .
Re2A S3A Re3A 64.47(12) 2_675 .
Re1A S3A Re3A 64.52(14) . .
Re1A S4A Re2A 66.29(16) . .
Re1A S4A Re3A 65.92(16) . 2_675
Re2A S4A Re3A 65.81(14) . 2_675
C3B S1B C5B 95.8(6) . .
C3B S1B S2C 98.0(4) . 1_445
C5B S1B S2C 84.9(4) . 1_445
C5B S2B C4B 95.3(6) . .
C5B S2B S1C 89.6(4) . 1_445
C4B S2B S1C 92.6(4) . 1_445
C7B S3B C6B 95.8(7) . .
C7B S3B S4C 87.6(5) . 1_445
C6B S3B S4C 87.8(4) . 1_445
C8B S4B C6B 95.6(7) . .
C8B S4B S3C 98.6(4) . 1_445
C6B S4B S3C 94.1(4) . 1_445
O1B C1B C3B 106.9(12) . .
O1B C1B H1B1 110.3 . .
C3B C1B H1B1 110.3 . .
O1B C1B H1B2 110.3 . .
C3B C1B H1B2 110.3 . .
H1B1 C1B H1B2 108.6 . .
O2B C2B C4B 109.7(12) . .
O2B C2B H2B1 109.7 . .
C4B C2B H2B1 109.7 . .
O2B C2B H2B2 109.7 . .
C4B C2B H2B2 109.7 . .
H2B1 C2B H2B2 108.2 . .
C4B C3B C1B 126.8(13) . .
C4B C3B S1B 116.0(10) . .
C1B C3B S1B 117.2(10) . .
C3B C4B C2B 128.3(13) . .
C3B C4B S2B 117.4(10) . .
C2B C4B S2B 114.3(10) . .
C6B C5B S2B 123.5(10) . .
C6B C5B S1B 121.0(10) . .
S2B C5B S1B 115.5(8) . .
C5B C6B S3B 122.4(10) . .
C5B C6B S4B 122.7(10) . .
S3B C6B S4B 114.9(8) . .
C8B C7B C9B 127.2(14) . .
C8B C7B S3B 117.0(11) . .
C9B C7B S3B 115.8(11) . .
C7B C8B C10B 124.3(13) . .
C7B C8B S4B 116.4(11) . .
C10B C8B S4B 119.3(10) . .
O3B C9B C7B 111.3(15) . .
O3B C9B H9B1 109.4 . .
C7B C9B H9B1 109.4 . .
O3B C9B H9B2 109.4 . .
C7B C9B H9B2 109.4 . .
H9B1 C9B H9B2 108.0 . .
O4B C10B C8B 110.7(11) . .
O4B C10B H10A 109.5 . .
C8B C10B H10A 109.5 . .
O4B C10B H10B 109.5 . .
C8B C10B H10B 109.5 . .
H10A C10B H10B 108.1 . .
C1B O1B O2C 123.2(9) . 1_445
C1B O1B H1B 109.5 . .
O2C O1B H1B 16.4 1_445 .
C2B O2B O1C 112.9(10) . 2_656
C2B O2B H2B 109.5 . .
O1C O2B H2B 16.4 2_656 .
C9B O3B Cl 93.5(11) . .
C10B O4B O1B 102.3(8) . 1_565
C10B O4B H4B 109.5 . .
O1B O4B H4B 28.5 1_565 .
C3C S1C C5C 95.7(7) . .
C5C S2C C4C 95.7(7) . .
C6C S3C C7C 94.8(7) . .
C6C S4C C8C 95.7(8) . .
O1C C1C C3C 110.5(16) . .
O1C C1C H1C1 109.6 . .
C3C C1C H1C1 109.6 . .
O1C C1C H1C2 109.6 . .
C3C C1C H1C2 109.6 . .
H1C1 C1C H1C2 108.1 . .
O2C C2C C4C 111.7(13) . .
O2C C2C H2C1 109.3 . .
C4C C2C H2C1 109.3 . .
O2C C2C H2C2 109.3 . .
C4C C2C H2C2 109.3 . .
H2C1 C2C H2C2 107.9 . .
C4C C3C C1C 125.0(15) . .
C4C C3C S1C 116.8(10) . .
C1C C3C S1C 118.2(12) . .
C3C C4C C2C 127.8(13) . .
C3C C4C S2C 115.6(11) . .
C2C C4C S2C 116.5(11) . .
C6C C5C S2C 122.2(10) . .
C6C C5C S1C 121.8(10) . .
S2C C5C S1C 115.9(8) . .
C5C C6C S3C 123.1(10) . .
C5C C6C S4C 121.7(11) . .
S3C C6C S4C 115.2(8) . .
C8C C7C C9C 129.8(16) . .
C8C C7C S3C 116.8(10) . .
C9C C7C S3C 113.3(13) . .
C7C C8C C10C 125.1(16) . .
C7C C8C S4C 117.1(12) . .
C10C C8C S4C 117.5(15) . .
O3CB C9C C7C 104.1(16) . .
O3CB C9C H9C1 110.9 . .
C7C C9C H9C1 110.9 . .
O3CB C9C H9C2 110.9 . .
C7C C9C H9C2 110.9 . .
H9C1 C9C H9C2 108.9 . .
O4C C10C C8C 108.8(18) . .
O4C C10C H10C 109.9 . .
C8C C10C H10C 109.9 . .
O4C C10C H10D 109.9 . .
C8C C10C H10D 109.9 . .
H10C C10C H10D 108.3 . .
C1C O1C O2B 110.1(15) . 1_665
C1C O1C H1C 109.5 . .
O2B O1C H1C 10.3 1_665 .
C2C O2C O1D 125.9(10) . 1_445
C9C O3CB O2C 105.4(16) . 1_565
C9C O3CB O4C 110.5(18) . .
O2C O3CB O4C 143.9(10) 1_565 .
C10C O4C O3CB 89.4(16) . .
C10C O4C H4C 109.5 . .
O3CB O4C H4C 20.3 . .
C5D S1D C3D 95.1(9) . .
C5D S2D C4D 94.9(9) . .
C6D S3D C7D 94.4(8) . .
C6D S4D C8D 93.3(9) . .
O1D C1D C3D 106.5(16) . .
O1D C1D H1D1 110.4 . .
C3D C1D H1D1 110.4 . .
O1D C1D H1D2 110.4 . .
C3D C1D H1D2 110.4 . .
H1D1 C1D H1D2 108.6 . .
O2D C2D C4D 108.8(18) . .
O2D C2D H2D1 109.9 . .
C4D C2D H2D1 109.9 . .
O2D C2D H2D2 109.9 . .
C4D C2D H2D2 109.9 . .
H2D1 C2D H2D2 108.3 . .
C4D C3D C1D 124.3(18) . .
C4D C3D S1D 117.4(14) . .
C1D C3D S1D 118.3(15) . .
C3D C4D C2D 127.4(19) . .
C3D C4D S2D 117.0(15) . .
C2D C4D S2D 115.6(16) . .
C6D C5D S1D 124.3(12) . .
C6D C5D S2D 120.0(12) . .
S1D C5D S2D 115.6(10) . .
C5D C6D S4D 121.6(11) . .
C5D C6D S3D 121.1(12) . .
S4D C6D S3D 117.2(9) . .
C8D C7D C9D 126(2) . .
C8D C7D S3D 116.2(15) . .
C9D C7D S3D 117.5(16) . .
C7D C8D C10D 127.7(19) . .
C7D C8D S4D 118.7(16) . .
C10D C8D S4D 113.6(14) . .
O3D C9D C7D 110.9(16) . .
O3D C9D H9D1 109.5 . .
C7D C9D H9D1 109.5 . .
O3D C9D H9D2 109.5 . .
C7D C9D H9D2 109.5 . .
H9D1 C9D H9D2 108.1 . .
O4D C10D C8D 109.6(14) . .
O4D C10D H10E 109.8 . .
C8D C10D H10E 109.8 . .
O4D C10D H10F 109.8 . .
C8D C10D H10F 109.8 . .
H10E C10D H10F 108.2 . .
C1D O1D Cl3A 101.3(13) . 1_655
C2D O2D Cl1A 93.8(14) . 2_675
C9D O3D O4D 106.0(14) . 2_765
C9D O3D H3D 109.5 . .
O4D O3D H3D 11.2 2_765 .
C10D O4D Cl 115.6(12) . 1_765
C10D O4D H4D 109.5 . .
Cl O4D H4D 38.8 1_765 .
C5E S1E C3E 95.1(9) . .
C5E S1E S4D 87.5(5) . 1_455
C3E S1E S4D 101.4(5) . 1_455
C5E S2E C4E 94.8(8) . .
C5E S2E S3D 87.5(5) . 1_455
C4E S2E S3D 93.1(6) . 1_455
C6E S3E C7E 97.4(8) . .
C6E S3E S1D 90.4(5) . 1_455
C7E S3E S1D 89.4(5) . 1_455
C8E S4E C6E 95.8(8) . .
C8E S4E S2D 99.9(5) . 1_455
C6E S4E S2D 88.2(5) . 1_455
O1E C1E C3E 108.4(18) . .
O1E C1E H1E1 110.0 . .
C3E C1E H1E1 110.0 . .
O1E C1E H1E2 110.0 . .
C3E C1E H1E2 110.0 . .
H1E1 C1E H1E2 108.4 . .
O2E C2E C4E 112.8(19) . .
O2E C2E H2E1 109.0 . .
C4E C2E H2E1 109.0 . .
O2E C2E H2E2 109.0 . .
C4E C2E H2E2 109.0 . .
H2E1 C2E H2E2 107.8 . .
C4E C3E C1E 128.0(18) . .
C4E C3E S1E 116.5(15) . .
C1E C3E S1E 114.9(15) . .
C3E C4E C2E 128(2) . .
C3E C4E S2E 117.9(14) . .
C2E C4E S2E 114.5(17) . .
C6E C5E S2E 123.1(13) . .
C6E C5E S1E 121.4(13) . .
S2E C5E S1E 115.6(9) . .
C5E C6E S3E 123.0(13) . .
C5E C6E S4E 123.3(12) . .
S3E C6E S4E 113.6(10) . .
C8E C7E C9E 127.2(17) . .
C8E C7E S3E 115.3(12) . .
C9E C7E S3E 117.5(15) . .
C7E C8E C10E 125.5(15) . .
C7E C8E S4E 117.7(13) . .
C10E C8E S4E 116.8(13) . .
O3E C9E C7E 109.9(16) . .
O3E C9E H9E1 109.7 . .
C7E C9E H9E1 109.7 . .
O3E C9E H9E2 109.7 . .
C7E C9E H9E2 109.7 . .
H9E1 C9E H9E2 108.2 . .
O4E C10E C8E 112.8(16) . .
O4E C10E H10G 109.0 . .
C8E C10E H10G 109.0 . .
O4E C10E H10H 109.0 . .
C8E C10E H10H 109.0 . .
H10G C10E H10H 107.8 . .
C1E O1E O4E 110.2(15) . 1_545
C1E O1E H1E 109.5 . .
O4E O1E H1E 21.1 1_545 .
C2E O2E O3D 116.8(13) . 2_565
C2E O2E H2E 109.5 . .
O3D O2E H2E 19.6 2_565 .
C9E O3E O1D 103.5(12) . 1_455
C9E O3E H3E 109.5 . .
O1D O3E H3E 19.1 1_455 .
C10E O4E O2D 109.9(13) . 1_455
C10E O4E H4E 109.5 . .
O2D O4E H4E 11.0 1_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 Cl1 2.382(3) .
Re1 S4 2.384(5) .
Re1 S2 2.391(4) .
Re1 S3 2.404(6) .
Re1 S1 2.404(4) .
Re1 Re2 2.5618(12) .
Re1 Re3 2.5683(10) .
Re1 Re3 2.5688(10) 2_556
Re2 Cl02 2.379(4) 2_556
Re2 S2 2.379(4) 2_556
Re2 S4 2.383(5) .
Re2 S3 2.388(5) .
Re2 Cl2 2.395(4) .
Re2 Cl01 2.400(4) 2_556
Re2 S1 2.400(4) 2_556
Re2 Re3 2.5623(14) 2_556
Re2 Re3 2.5670(10) .
Re3 Cl04 2.358(5) 2_556
Re3 S4 2.358(5) 2_556
Re3 S3 2.386(5) .
Re3 Cl3 2.394(5) .
Re3 Cl01 2.394(3) 2_556
Re3 S1 2.394(3) 2_556
Re3 S2 2.409(4) .
Re3 Re2 2.5623(14) 2_556
S1 Re3 2.394(3) 2_556
S1 Re2 2.400(4) 2_556
S2 Re2 2.379(4) 2_556
S4 Re3 2.358(5) 2_556
Re1A S4A 2.342(6) .
Re1A Cl1A 2.383(4) .
Re1A S3A 2.389(5) .
Re1A S1A 2.394(4) .
Re1A S2A 2.407(4) .
Re1A Re3A 2.5626(11) 2_675
Re1A Re2A 2.5652(11) .
Re1A Re3A 2.5678(14) .
Re2A S4A 2.350(5) .
Re2A L03A 2.383(5) 2_675
Re2A S3A 2.383(5) 2_675
Re2A Cl2A 2.386(5) .
Re2A L02A 2.397(4) 2_675
Re2A S2A 2.397(4) 2_675
Re2A S1A 2.407(4) .
Re2A Re3A 2.5629(11) 2_675
Re2A Re1A 2.5709(12) 2_675
Re3A L04A 2.368(5) 2_675
Re3A S4A 2.368(5) 2_675
Re3A L02A 2.399(4) 2_675
Re3A S2A 2.399(4) 2_675
Re3A S1A 2.408(4) .
Re3A Cl3A 2.412(4) .
Re3A S3A 2.421(5) .
Re3A Re1A 2.5626(11) 2_675
Re3A Re2A 2.5629(11) 2_675
S2A Re2A 2.397(4) 2_675
S2A Re3A 2.399(4) 2_675
S3A Re2A 2.383(5) 2_675
S4A Re3A 2.368(5) 2_675
S1B C3B 1.725(14) .
S1B C5B 1.734(13) .
S1B S2C 3.462(5) 1_445
S2B C5B 1.701(13) .
S2B C4B 1.741(14) .
S2B S1C 3.504(5) 1_445
S3B C7B 1.710(15) .
S3B C6B 1.716(13) .
S3B S4C 3.420(6) 1_445
S4B C8B 1.716(15) .
S4B C6B 1.728(14) .
S4B S3C 3.467(5) 1_445
C1B O1B 1.381(17) .
C1B C3B 1.502(18) .
C1B H1B1 0.9700 .
C1B H1B2 0.9700 .
C2B O2B 1.379(16) .
C2B C4B 1.501(18) .
C2B H2B1 0.9700 .
C2B H2B2 0.9700 .
C3B C4B 1.348(17) .
C5B C6B 1.383(18) .
C7B C8B 1.362(18) .
C7B C9B 1.49(2) .
C8B C10B 1.53(2) .
C9B O3B 1.36(2) .
C9B H9B1 0.9700 .
C9B H9B2 0.9700 .
C10B O4B 1.388(18) .
C10B H10A 0.9700 .
C10B H10B 0.9700 .
O1B O2C 2.758(15) 1_445
O1B H1B 0.8200 .
O2B O1C 2.711(18) 2_656
O2B H2B 0.8200 .
O3B Cl 2.98(2) .
O4B O1B 2.863(13) 1_565
O4B H4B 0.8200 .
S1C C3C 1.704(17) .
S1C C5C 1.718(13) .
S2C C5C 1.711(14) .
S2C C4C 1.726(15) .
S3C C6C 1.704(14) .
S3C C7C 1.763(18) .
S4C C6C 1.717(13) .
S4C C8C 1.728(17) .
C1C O1C 1.30(2) .
C1C C3C 1.51(2) .
C1C H1C1 0.9700 .
C1C H1C2 0.9700 .
C2C O2C 1.399(16) .
C2C C4C 1.49(2) .
C2C H2C1 0.9700 .
C2C H2C2 0.9700 .
C3C C4C 1.39(2) .
C5C C6C 1.386(19) .
C7C C8C 1.31(2) .
C7C C9C 1.550(15) .
C8C C10C 1.54(2) .
C9C O3CB 1.457(17) .
C9C H9C1 0.9700 .
C9C H9C2 0.9700 .
C10C O4C 1.41(3) .
C10C H10C 0.9700 .
C10C H10D 0.9700 .
O1C O2B 2.85(3) 1_665
O1C H1C 0.8200 .
O2C O1D 2.96(2) 1_445
O3CA Cl2 3.06(2) 1_665
O3CB O2C 2.63(3) 1_565
O3CB O4C 2.68(4) .
O4C H4C 0.8200 .
S1D C5D 1.691(16) .
S1D C3D 1.737(19) .
S2D C5D 1.716(16) .
S2D C4D 1.732(19) .
S3D C6D 1.711(14) .
S3D C7D 1.72(2) .
S4D C6D 1.687(16) .
S4D C8D 1.736(19) .
C1D O1D 1.42(3) .
C1D C3D 1.54(2) .
C1D H1D1 0.9700 .
C1D H1D2 0.9700 .
C2D O2D 1.47(3) .
C2D C4D 1.49(3) .
C2D H2D1 0.9700 .
C2D H2D2 0.9700 .
C3D C4D 1.30(2) .
C5D C6D 1.40(2) .
C7D C8D 1.31(3) .
C7D C9D 1.51(2) .
C8D C10D 1.52(3) .
C9D O3D 1.38(2) .
C9D H9D1 0.9700 .
C9D H9D2 0.9700 .
C10D O4D 1.43(2) .
C10D H10E 0.9700 .
C10D H10F 0.9700 .
O1D Cl3A 3.088(19) 1_655
O2D Cl1A 3.023(17) 2_675
O3D O4D 2.68(2) 2_765
O3D H3D 0.8200 .
O4D Cl 3.01(2) 1_765
O4D H4D 0.8200 .
S1E C5E 1.720(18) .
S1E C3E 1.741(16) .
S1E S4D 3.494(6) 1_455
S2E C5E 1.710(17) .
S2E C4E 1.74(2) .
S2E S3D 3.440(6) 1_455
S3E C6E 1.720(15) .
S3E C7E 1.743(18) .
S3E S1D 3.348(6) 1_455
S4E C8E 1.741(16) .
S4E C6E 1.743(17) .
S4E S2D 3.484(7) 1_455
C1E O1E 1.42(2) .
C1E C3E 1.47(3) .
C1E H1E1 0.9700 .
C1E H1E2 0.9700 .
C2E O2E 1.35(3) .
C2E C4E 1.48(2) .
C2E H2E1 0.9700 .
C2E H2E2 0.9700 .
C3E C4E 1.31(2) .
C5E C6E 1.36(2) .
C7E C8E 1.34(2) .
C7E C9E 1.47(2) .
C8E C10E 1.49(3) .
C9E O3E 1.42(2) .
C9E H9E1 0.9700 .
C9E H9E2 0.9700 .
C10E O4E 1.40(2) .
C10E H10G 0.9700 .
C10E H10H 0.9700 .
O1E O4E 2.83(2) 1_545
O1E H1E 0.8200 .
O2E O3D 2.82(2) 2_565
O2E H2E 0.8200 .
O3E O1D 2.77(2) 1_455
O3E H3E 0.8200 .
O4E O2D 2.85(3) 1_455
O4E H4E 0.8200 .
