#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:16:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179320 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/17/4321727.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_4321727
loop_
_publ_author_name
'Jean Huhmann-Vincent'
'Brian L. Scott'
'Gregory J. Kubas'
_publ_section_title
;
 Rhenium Complexes with Weakly Coordinating Solvent Ligands,
 cis-[Re(PR3)(CO)4(L)][BArF], L = CH2Cl2, Et2O, NC5F5: Decomposition to
 Chloride-Bridged Dimers in CH2Cl2 Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              115
_journal_page_last               124
_journal_paper_doi               10.1021/ic980912q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C76 H46 B Cl F24 O10 P2 Re2'
_chemical_formula_weight         2055.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                92.52(1)
_cell_angle_beta                 96.58(1)
_cell_angle_gamma                100.24(1)
_cell_formula_units_Z            2
_cell_length_a                   13.048(2)
_cell_length_b                   16.348(2)
_cell_length_c                   19.496(4)
_cell_measurement_temperature    193
_cell_volume                     4056.7(12)
_computing_cell_refinement       'XSCANS 2.10b (Siemens)'
_computing_data_collection       'XSCANS 2.10b (Siemens)'
_computing_data_reduction        'XSCANS 2.10b (Siemens)'
_computing_molecular_graphics    'SHELXTL PC 4.2/360 (Siemens)'
_computing_publication_material  'SHELXTL PC 4.2/360 (Siemens)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Bruker P4\PC'
_diffrn_measurement_method       'ω scans'
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11322
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_interval_count 3
_diffrn_standards_number         97
_exptl_absorpt_coefficient_mu    3.164
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate fragment'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.179
_refine_ls_goodness_of_fit_obs   1.298
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         9761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_restrained_S_obs      1.298
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_obs          0.0665
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0758P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1715
_refine_ls_wR_factor_obs         0.1483
_reflns_number_observed          6349
_reflns_number_total             9761
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980912q_5.cif
_cod_data_source_block           xr183r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321727
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re1 Re 0.07887(5) 0.45782(3) 0.24500(3) 0.0391(2) Uani 1 d . .
Re2 Re 0.09157(5) 0.24474(4) 0.10799(3) 0.0382(2) Uani 1 d . .
Cl1 Cl 0.0357(4) 0.3120(3) 0.2052(2) 0.0686(14) Uani 1 d . .
B1 B 0.5130(12) -0.2295(9) 0.2537(8) 0.025(4) Uani 1 d . .
P1 P -0.0876(3) 0.4283(2) 0.2998(2) 0.0421(11) Uani 1 d . .
P2 P 0.0877(3) 0.1248(2) 0.1830(2) 0.0294(9) Uani 1 d . .
O1 O -0.0403(10) 0.4985(8) 0.1057(7) 0.069(4) Uani 1 d . .
O2 O 0.1285(12) 0.6444(7) 0.2902(8) 0.098(5) Uani 1 d . .
O3 O 0.2115(11) 0.4352(8) 0.3847(7) 0.074(4) Uani 1 d . .
O4 O 0.2781(10) 0.4848(7) 0.1715(6) 0.062(3) Uani 1 d . .
O5 O -0.1494(12) 0.1893(11) 0.0659(11) 0.153(9) Uani 1 d . .
O6 O 0.0940(11) 0.3930(7) 0.0149(6) 0.074(4) Uani 1 d . .
O7 O 0.3336(9) 0.2975(6) 0.1389(6) 0.051(3) Uani 1 d . .
O8 O 0.1258(15) 0.1378(8) -0.0148(7) 0.109(6) Uani 1 d . .
C1 C -0.0031(13) 0.4804(9) 0.1551(10) 0.049(5) Uani 1 d . .
C2 C 0.1094(16) 0.5763(13) 0.2747(10) 0.069(6) Uani 1 d . .
C3 C 0.1616(15) 0.4378(9) 0.3342(10) 0.051(5) Uani 1 d . .
C4 C 0.2037(13) 0.4748(9) 0.1987(9) 0.041(4) Uani 1 d . .
C5 C -0.0618(16) 0.2117(14) 0.0820(12) 0.095(8) Uani 1 d . .
C6 C 0.0930(12) 0.3390(9) 0.0529(10) 0.051(5) Uani 1 d . .
C7 C 0.2441(15) 0.2799(9) 0.1301(8) 0.041(4) Uani 1 d . .
C8 C 0.1140(15) 0.1800(10) 0.0292(9) 0.051(5) Uani 1 d . .
C9 C -0.1020(10) 0.3437(6) 0.3599(6) 0.051(5) Uani 1 d G .
C10 C -0.0321(8) 0.2885(7) 0.3652(6) 0.055(5) Uani 1 d G .
H10 H 0.0251(10) 0.2958(10) 0.3402(8) 0.066 Uiso 1 calc R .
C11 C -0.0478(10) 0.2226(6) 0.4078(6) 0.062(6) Uani 1 d G .
H11 H -0.0011(13) 0.1857(9) 0.4113(9) 0.075 Uiso 1 calc R .
C12 C -0.1333(11) 0.2118(6) 0.4451(6) 0.079(7) Uani 1 d G .
H12 H -0.1437(15) 0.1677(9) 0.4736(8) 0.094 Uiso 1 calc R .
C13 C -0.2031(9) 0.2670(8) 0.4399(7) 0.092(7) Uani 1 d G .
H13 H -0.2603(12) 0.2598(12) 0.4648(9) 0.110 Uiso 1 calc R .
C14 C -0.1874(9) 0.3329(7) 0.3973(7) 0.078(6) Uani 1 d G .
H14 H -0.2342(12) 0.3698(10) 0.3937(10) 0.094 Uiso 1 calc R .
C15 C -0.2023(7) 0.3963(6) 0.2356(5) 0.045(4) Uani 1 d G .
C16 C -0.2568(9) 0.3146(6) 0.2302(6) 0.056(5) Uani 1 d G .
H16 H -0.2367(13) 0.2767(7) 0.2609(8) 0.067 Uiso 1 calc R .
C17 C -0.3412(9) 0.2896(6) 0.1789(7) 0.070(6) Uani 1 d G .
H17 H -0.3777(12) 0.2350(6) 0.1753(10) 0.084 Uiso 1 calc R .
C18 C -0.3711(8) 0.3463(9) 0.1330(6) 0.078(6) Uani 1 d G .
H18 H -0.4276(10) 0.3296(12) 0.0987(7) 0.094 Uiso 1 calc R .
C19 C -0.3166(9) 0.4279(8) 0.1384(5) 0.063(5) Uani 1 d G .
H19 H -0.3367(13) 0.4659(10) 0.1077(7) 0.076 Uiso 1 calc R .
C20 C -0.2322(8) 0.4529(5) 0.1897(6) 0.060(5) Uani 1 d G .
H20 H -0.1957(12) 0.5076(5) 0.1933(9) 0.072 Uiso 1 calc R .
C21 C -0.1129(10) 0.5177(6) 0.3498(6) 0.057(5) Uani 1 d G .
C22 C -0.2058(8) 0.5482(7) 0.3381(6) 0.068(6) Uani 1 d G .
H22 H -0.2564(11) 0.5251(11) 0.3016(8) 0.081 Uiso 1 calc R .
C23 C -0.2231(9) 0.6132(8) 0.3810(8) 0.098(8) Uani 1 d G .
H23 H -0.2853(11) 0.6337(12) 0.3732(11) 0.117 Uiso 1 calc R .
C24 C -0.1476(12) 0.6478(7) 0.4356(7) 0.105(9) Uani 1 d G .
H24 H -0.1592(17) 0.6913(10) 0.4643(10) 0.126 Uiso 1 calc R .
C25 C -0.0546(11) 0.6173(9) 0.4473(6) 0.134(11) Uani 1 d G .
H25 H -0.0041(15) 0.6404(12) 0.4838(8) 0.161 Uiso 1 calc R .
C26 C -0.0373(9) 0.5523(8) 0.4044(7) 0.091(8) Uani 1 d G .
H26 H 0.0249(11) 0.5318(12) 0.4122(10) 0.109 Uiso 1 calc R .
C27 C 0.1423(7) 0.1490(5) 0.2737(3) 0.028(3) Uani 1 d G .
C28 C 0.2153(7) 0.2214(5) 0.2935(4) 0.042(4) Uani 1 d G .
H28 H 0.2330(10) 0.2599(6) 0.2611(5) 0.051 Uiso 1 calc R .
C29 C 0.2619(7) 0.2362(5) 0.3618(5) 0.044(4) Uani 1 d G .
H29 H 0.3108(9) 0.2846(6) 0.3750(6) 0.053 Uiso 1 calc R .
C30 C 0.2355(7) 0.1786(6) 0.4102(4) 0.042(4) Uani 1 d G .
H30 H 0.2667(10) 0.1885(8) 0.4558(4) 0.051 Uiso 1 calc R .
C31 C 0.1625(8) 0.1062(5) 0.3903(4) 0.040(4) Uani 1 d G .
H31 H 0.1448(11) 0.0677(7) 0.4227(5) 0.047 Uiso 1 calc R .
C32 C 0.1159(7) 0.0914(4) 0.3221(4) 0.033(4) Uani 1 d G .
H32 H 0.0671(9) 0.0430(5) 0.3088(6) 0.039 Uiso 1 calc R .
C33 C 0.1561(7) 0.0414(4) 0.1573(5) 0.024(3) Uani 1 d G .
C34 C 0.1219(7) -0.0405(5) 0.1727(5) 0.041(4) Uani 1 d G .
H34 H 0.0602(8) -0.0545(7) 0.1926(8) 0.049 Uiso 1 calc R .
C35 C 0.1798(9) -0.1013(4) 0.1583(6) 0.053(5) Uani 1 d G .
H35 H 0.1569(12) -0.1561(4) 0.1686(8) 0.063 Uiso 1 calc R .
C36 C 0.2720(8) -0.0804(6) 0.1284(6) 0.051(5) Uani 1 d G .
H36 H 0.3107(11) -0.1211(7) 0.1188(8) 0.062 Uiso 1 calc R .
C37 C 0.3062(7) 0.0014(6) 0.1130(6) 0.062(5) Uani 1 d G .
H37 H 0.3679(8) 0.0154(9) 0.0931(8) 0.074 Uiso 1 calc R .
C38 C 0.2483(7) 0.0623(4) 0.1274(5) 0.041(4) Uani 1 d G .
H38 H 0.2712(10) 0.1170(5) 0.1171(8) 0.050 Uiso 1 calc R .
C39 C -0.0488(5) 0.0758(5) 0.1831(5) 0.028(3) Uani 1 d G .
C40 C -0.1069(8) 0.1026(5) 0.2323(4) 0.045(4) Uani 1 d G .
H40 H -0.0736(10) 0.1396(8) 0.2690(5) 0.053 Uiso 1 calc R .
C41 C -0.2146(7) 0.0741(6) 0.2265(5) 0.054(5) Uani 1 d G .
H41 H -0.2535(10) 0.0920(9) 0.2594(7) 0.065 Uiso 1 calc R .
C42 C -0.2643(5) 0.0188(6) 0.1716(6) 0.059(5) Uani 1 d G .
H42 H -0.3363(6) -0.0003(9) 0.1677(8) 0.070 Uiso 1 calc R .
C43 C -0.2062(7) -0.0080(6) 0.1224(5) 0.055(5) Uani 1 d G .
H43 H -0.2394(10) -0.0450(8) 0.0856(6) 0.066 Uiso 1 calc R .
C44 C -0.0984(7) 0.0205(6) 0.1282(5) 0.055(5) Uani 1 d G .
H44 H -0.0596(10) 0.0026(8) 0.0953(6) 0.066 Uiso 1 calc R .
C45 C 0.4615(11) -0.2442(7) 0.1716(7) 0.027(3) Uani 1 d . .
C46 C 0.5065(11) -0.1987(7) 0.1208(7) 0.029(3) Uani 1 d . .
H46 H 0.5725(11) -0.1655(7) 0.1326(7) 0.034 Uiso 1 calc R .
C47 C 0.4597(11) -0.1997(8) 0.0542(7) 0.033(4) Uani 1 d . .
C48 C 0.3593(11) -0.2507(8) 0.0337(7) 0.034(4) Uani 1 d . .
H48 H 0.3262(11) -0.2532(8) -0.0114(7) 0.040 Uiso 1 calc R .
C49 C 0.3127(10) -0.2969(8) 0.0847(8) 0.031(4) Uani 1 d . .
C50 C 0.3615(11) -0.2927(8) 0.1518(7) 0.036(4) Uani 1 d . .
H50 H 0.3273(11) -0.3228(8) 0.1846(7) 0.043 Uiso 1 calc R .
C51 C 0.4579(10) -0.1532(8) 0.2828(7) 0.024(3) Uani 1 d . .
C52 C 0.4957(10) -0.0695(7) 0.2758(7) 0.031(4) Uani 1 d . .
H52 H 0.5597(10) -0.0541(7) 0.2589(7) 0.037 Uiso 1 calc R .
C53 C 0.4396(11) -0.0073(8) 0.2936(8) 0.036(4) Uani 1 d . .
C54 C 0.3495(11) -0.0252(8) 0.3230(7) 0.032(4) Uani 1 d . .
H54 H 0.3153(11) 0.0168(8) 0.3369(7) 0.038 Uiso 1 calc R .
C55 C 0.3095(10) -0.1093(8) 0.3319(7) 0.028(3) Uani 1 d . .
C56 C 0.3622(10) -0.1714(8) 0.3097(7) 0.026(3) Uani 1 d . .
H56 H 0.3322(10) -0.2269(8) 0.3129(7) 0.031 Uiso 1 calc R .
C57 C 0.4907(10) -0.3122(7) 0.2982(7) 0.023(3) Uani 1 d . .
C58 C 0.4870(10) -0.3937(7) 0.2697(7) 0.029(3) Uani 1 d . .
H58 H 0.4898(10) -0.4027(7) 0.2226(7) 0.035 Uiso 1 calc R .
C59 C 0.4794(11) -0.4599(8) 0.3110(7) 0.029(3) Uani 1 d . .
C60 C 0.4714(12) -0.4502(8) 0.3799(8) 0.040(4) Uani 1 d . .
H60 H 0.4615(12) -0.4965(8) 0.4061(8) 0.048 Uiso 1 calc R .
C61 C 0.4778(11) -0.3720(9) 0.4105(7) 0.034(4) Uani 1 d . .
C62 C 0.4860(11) -0.3046(8) 0.3689(8) 0.033(4) Uani 1 d . .
H62 H 0.4884(11) -0.2518(8) 0.3896(8) 0.040 Uiso 1 calc R .
C63 C 0.6418(11) -0.2025(7) 0.2638(7) 0.023(3) Uani 1 d . .
C64 C 0.7018(11) -0.2411(8) 0.2203(8) 0.038(4) Uani 1 d . .
H64 H 0.6677(11) -0.2766(8) 0.1828(8) 0.045 Uiso 1 calc R .
C65 C 0.8122(11) -0.2265(9) 0.2331(9) 0.041(4) Uani 1 d . .
C66 C 0.8624(11) -0.1758(9) 0.2883(8) 0.037(4) Uani 1 d . .
H66 H 0.9353(11) -0.1663(9) 0.2970(8) 0.044 Uiso 1 calc R .
C67 C 0.8055(12) -0.1383(8) 0.3314(8) 0.040(4) Uani 1 d . .
C68 C 0.6969(10) -0.1526(8) 0.3190(7) 0.029(4) Uani 1 d . .
H68 H 0.6600(10) -0.1273(8) 0.3493(7) 0.035 Uiso 1 calc R .
C47A C 0.5072(15) -0.1513(10) 0.0000(9) 0.052(5) Uani 1 d . .
C49A C 0.2019(15) -0.3431(11) 0.0661(11) 0.064(6) Uani 1 d . .
C53A C 0.4867(14) 0.0803(9) 0.2816(12) 0.058(5) Uani 1 d . .
C55A C 0.2124(13) -0.1333(10) 0.3628(9) 0.047(5) Uani 1 d . .
C59A C 0.4768(13) -0.5472(9) 0.2825(9) 0.044(4) Uani 1 d . .
C61A C 0.4767(22) -0.3585(11) 0.4876(11) 0.078(7) Uani 1 d . .
C65A C 0.8714(15) -0.2676(11) 0.1855(11) 0.058(5) Uani 1 d . .
C67A C 0.8597(14) -0.0852(14) 0.3912(10) 0.062(6) Uani 1 d . .
F1 F 0.5534(9) -0.0752(6) 0.0271(5) 0.083(4) Uani 1 d . .
F2 F 0.4471(10) -0.1369(8) -0.0522(6) 0.103(5) Uani 1 d . .
F3 F 0.5845(13) -0.1827(8) -0.0218(8) 0.140(7) Uani 1 d . .
F4 F 0.1542(10) -0.3645(11) 0.1178(8) 0.148(7) Uani 1 d . .
F5 F 0.2030(12) -0.4171(12) 0.0428(12) 0.196(10) Uani 1 d . .
F6 F 0.1485(11) -0.3197(12) 0.0213(12) 0.245(15) Uani 1 d . .
F7 F 0.5212(10) 0.0912(6) 0.2215(7) 0.093(4) Uani 1 d . .
F8 F 0.5743(11) 0.1080(6) 0.3272(7) 0.108(5) Uani 1 d . .
F9 F 0.4239(9) 0.1320(6) 0.2889(9) 0.131(6) Uani 1 d . .
F10 F 0.2020(8) -0.2047(6) 0.3921(6) 0.080(4) Uani 1 d . .
F11 F 0.2028(10) -0.0804(6) 0.4144(7) 0.108(5) Uani 1 d . .
F12 F 0.1274(10) -0.1364(12) 0.3186(8) 0.162(8) Uani 1 d . .
F13 F 0.3851(7) -0.5986(5) 0.2863(5) 0.059(3) Uani 1 d . .
F14 F 0.4899(8) -0.5492(5) 0.2151(5) 0.059(3) Uani 1 d . .
F15 F 0.5509(8) -0.5821(5) 0.3140(6) 0.077(3) Uani 1 d . .
F16 F 0.5638(11) -0.3735(8) 0.5233(5) 0.102(4) Uani 1 d . .
F17 F 0.4660(15) -0.2843(7) 0.5084(6) 0.140(7) Uani 1 d . .
F18 F 0.4015(12) -0.4141(9) 0.5091(6) 0.120(5) Uani 1 d . .
F19 F 0.8165(12) -0.2999(15) 0.1267(11) 0.207(11) Uani 1 d . .
F20 F 0.9046(20) -0.3300(12) 0.2072(11) 0.210(12) Uani 1 d . .
F21 F 0.9469(14) -0.2228(8) 0.1657(10) 0.186(10) Uani 1 d . .
F22 F 0.8168(13) -0.0796(14) 0.4411(8) 0.212(12) Uani 1 d . .
F23 F 0.9424(19) -0.1004(20) 0.4186(14) 0.289(20) Uani 1 d . .
F24 F 0.9005(27) -0.0155(12) 0.3804(8) 0.261(18) Uani 1 d . .
O1W O 0.5457(12) -0.0678(9) 0.4895(6) 0.105(6) Uani 1 d . .
O2W O 0.5410(15) -0.4187(8) 0.0310(8) 0.134(8) Uani 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
C4 Re1 C2 88.7(7) . . ?
C4 Re1 C3 91.6(7) . . ?
C2 Re1 C3 87.6(7) . . ?
C4 Re1 C1 88.0(7) . . ?
C2 Re1 C1 91.3(7) . . ?
C3 Re1 C1 178.8(6) . . ?
C4 Re1 Cl1 91.9(4) . . ?
C2 Re1 Cl1 177.9(6) . . ?
C3 Re1 Cl1 94.4(4) . . ?
C1 Re1 Cl1 86.7(5) . . ?
C4 Re1 P1 176.5(5) . . ?
C2 Re1 P1 94.5(6) . . ?
C3 Re1 P1 90.1(5) . . ?
C1 Re1 P1 90.4(4) . . ?
Cl1 Re1 P1 84.85(15) . . ?
C8 Re2 C6 89.4(7) . . ?
C8 Re2 C7 89.3(7) . . ?
C6 Re2 C7 87.6(6) . . ?
C8 Re2 C5 89.7(10) . . ?
C6 Re2 C5 90.2(7) . . ?
C7 Re2 C5 177.6(7) . . ?
C8 Re2 Cl1 170.7(5) . . ?
C6 Re2 Cl1 94.1(5) . . ?
C7 Re2 Cl1 99.5(5) . . ?
C5 Re2 Cl1 81.7(8) . . ?
C8 Re2 P2 92.6(5) . . ?
C6 Re2 P2 178.0(5) . . ?
C7 Re2 P2 92.7(4) . . ?
C5 Re2 P2 89.5(5) . . ?
Cl1 Re2 P2 83.93(14) . . ?
Re2 Cl1 Re1 128.2(2) . . ?
C57 B1 C63 104.0(10) . . ?
C57 B1 C45 114.3(11) . . ?
C63 B1 C45 113.1(11) . . ?
C57 B1 C51 112.0(11) . . ?
C63 B1 C51 111.0(10) . . ?
C45 B1 C51 102.6(11) . . ?
C15 P1 C21 106.0(5) . . ?
C15 P1 C9 102.4(5) . . ?
C21 P1 C9 103.7(6) . . ?
C15 P1 Re1 111.9(4) . . ?
C21 P1 Re1 113.5(4) . . ?
C9 P1 Re1 118.0(4) . . ?
C39 P2 C27 106.3(4) . . ?
C39 P2 C33 106.0(4) . . ?
C27 P2 C33 102.1(5) . . ?
C39 P2 Re2 107.8(3) . . ?
C27 P2 Re2 116.7(3) . . ?
C33 P2 Re2 117.1(3) . . ?
O1 C1 Re1 173.5(14) . . ?
O2 C2 Re1 178.1(18) . . ?
O3 C3 Re1 172.9(14) . . ?
O4 C4 Re1 179.7(13) . . ?
O5 C5 Re2 176.9(25) . . ?
O6 C6 Re2 175.1(16) . . ?
O7 C7 Re2 175.2(14) . . ?
O8 C8 Re2 175.8(15) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 P1 121.0(7) . . ?
C14 C9 P1 118.9(7) . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C9 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 P1 120.3(7) . . ?
C20 C15 P1 119.6(7) . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P1 122.8(7) . . ?
C26 C21 P1 117.1(7) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 P2 120.5(5) . . ?
C32 C27 P2 119.3(5) . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C27 120.0 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 P2 120.8(5) . . ?
C38 C33 P2 118.9(5) . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C40 C39 C44 120.0 . . ?
C40 C39 P2 119.9(6) . . ?
C44 C39 P2 119.4(6) . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C39 120.0 . . ?
C46 C45 C50 116.3(13) . . ?
C46 C45 B1 121.6(12) . . ?
C50 C45 B1 121.3(12) . . ?
C47 C46 C45 123.9(13) . . ?
C46 C47 C48 119.8(13) . . ?
C46 C47 C47A 124.0(14) . . ?
C48 C47 C47A 116.2(14) . . ?
C49 C48 C47 116.9(13) . . ?
C50 C49 C48 121.5(12) . . ?
C50 C49 C49A 120.6(14) . . ?
C48 C49 C49A 117.5(14) . . ?
C49 C50 C45 121.6(13) . . ?
C52 C51 C56 115.9(12) . . ?
C52 C51 B1 123.5(11) . . ?
C56 C51 B1 120.3(11) . . ?
C51 C52 C53 121.7(12) . . ?
C54 C53 C52 121.9(12) . . ?
C54 C53 C53A 121.3(13) . . ?
C52 C53 C53A 116.7(13) . . ?
C53 C54 C55 118.0(12) . . ?
C56 C55 C54 119.6(12) . . ?
C56 C55 C55A 119.3(12) . . ?
C54 C55 C55A 121.0(12) . . ?
C51 C56 C55 122.7(11) . . ?
C62 C57 C58 115.8(11) . . ?
C62 C57 B1 120.9(11) . . ?
C58 C57 B1 122.9(12) . . ?
C59 C58 C57 120.5(13) . . ?
C60 C59 C58 121.8(13) . . ?
C60 C59 C59A 116.3(12) . . ?
C58 C59 C59A 121.8(14) . . ?
C59 C60 C61 119.9(13) . . ?
C60 C61 C62 118.4(14) . . ?
C60 C61 C61A 121.2(13) . . ?
C62 C61 C61A 120.4(14) . . ?
C57 C62 C61 123.4(13) . . ?
C68 C63 C64 116.4(13) . . ?
C68 C63 B1 122.9(12) . . ?
C64 C63 B1 120.0(12) . . ?
C65 C64 C63 121.0(14) . . ?
C66 C65 C64 119.8(15) . . ?
C66 C65 C65A 121.3(14) . . ?
C64 C65 C65A 118.9(16) . . ?
C65 C66 C67 120.0(13) . . ?
C66 C67 C68 120.3(14) . . ?
C66 C67 C67A 119.7(15) . . ?
C68 C67 C67A 120.0(16) . . ?
C63 C68 C67 122.4(14) . . ?
F2 C47A F3 108.7(16) . . ?
F2 C47A F1 103.7(14) . . ?
F3 C47A F1 103.8(15) . . ?
F2 C47A C47 118.1(15) . . ?
F3 C47A C47 112.0(14) . . ?
F1 C47A C47 109.3(13) . . ?
F6 C49A F5 101.5(21) . . ?
F6 C49A F4 113.4(22) . . ?
F5 C49A F4 95.9(16) . . ?
F6 C49A C49 118.5(15) . . ?
F5 C49A C49 109.5(19) . . ?
F4 C49A C49 114.5(16) . . ?
F9 C53A F7 107.2(17) . . ?
F9 C53A F8 106.7(15) . . ?
F7 C53A F8 102.8(15) . . ?
F9 C53A C53 113.2(14) . . ?
F7 C53A C53 115.4(15) . . ?
F8 C53A C53 110.8(15) . . ?
F10 C55A F12 106.7(14) . . ?
F10 C55A F11 102.2(14) . . ?
F12 C55A F11 104.9(15) . . ?
F10 C55A C55 115.7(13) . . ?
F12 C55A C55 113.0(14) . . ?
F11 C55A C55 113.0(13) . . ?
F15 C59A F14 106.4(13) . . ?
F15 C59A F13 106.7(12) . . ?
F14 C59A F13 105.5(13) . . ?
F15 C59A C59 113.0(13) . . ?
F14 C59A C59 111.4(12) . . ?
F13 C59A C59 113.3(13) . . ?
F17 C61A F16 106.7(19) . . ?
F17 C61A F18 108.9(20) . . ?
F16 C61A F18 103.2(15) . . ?
F17 C61A C61 114.9(15) . . ?
F16 C61A C61 111.8(18) . . ?
F18 C61A C61 110.6(17) . . ?
F21 C65A F20 105.9(20) . . ?
F21 C65A F19 102.0(21) . . ?
F20 C65A F19 100.4(18) . . ?
F21 C65A C65 116.0(14) . . ?
F20 C65A C65 115.6(19) . . ?
F19 C65A C65 114.9(17) . . ?
F22 C67A F24 106.9(24) . . ?
F22 C67A F23 99.0(23) . . ?
F24 C67A F23 92.1(21) . . ?
F22 C67A C67 119.4(16) . . ?
F24 C67A C67 116.8(19) . . ?
F23 C67A C67 118.2(21) . . ?
C67A F23 F24 43.7(14) . . ?
C67A F24 F23 44.3(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C4 1.94(2) . ?
Re1 C2 1.95(2) . ?
Re1 C3 2.01(2) . ?
Re1 C1 2.03(2) . ?
Re1 Cl1 2.421(4) . ?
Re1 P1 2.510(4) . ?
Re2 C8 1.91(2) . ?
Re2 C6 1.92(2) . ?
Re2 C7 1.96(2) . ?
Re2 C5 1.98(2) . ?
Re2 Cl1 2.397(5) . ?
Re2 P2 2.493(3) . ?
B1 C57 1.64(2) . ?
B1 C63 1.65(2) . ?
B1 C45 1.65(2) . ?
B1 C51 1.66(2) . ?
P1 C15 1.820(9) . ?
P1 C21 1.821(9) . ?
P1 C9 1.850(9) . ?
P2 C39 1.818(7) . ?
P2 C27 1.828(7) . ?
P2 C33 1.840(7) . ?
O1 C1 1.11(2) . ?
O2 C2 1.12(2) . ?
O3 C3 1.12(2) . ?
O4 C4 1.15(2) . ?
O5 C5 1.14(2) . ?
O6 C6 1.18(2) . ?
O7 C7 1.14(2) . ?
O8 C8 1.12(2) . ?
C9 C10 1.39 . ?
C9 C14 1.39 . ?
C10 C11 1.39 . ?
C11 C12 1.39 . ?
C12 C13 1.39 . ?
C13 C14 1.39 . ?
C15 C16 1.39 . ?
C15 C20 1.39 . ?
C16 C17 1.39 . ?
C17 C18 1.39 . ?
C18 C19 1.39 . ?
C19 C20 1.39 . ?
C21 C22 1.39 . ?
C21 C26 1.39 . ?
C22 C23 1.39 . ?
C23 C24 1.39 . ?
C24 C25 1.39 . ?
C25 C26 1.39 . ?
C27 C28 1.39 . ?
C27 C32 1.39 . ?
C28 C29 1.39 . ?
C29 C30 1.39 . ?
C30 C31 1.39 . ?
C31 C32 1.39 . ?
C33 C34 1.39 . ?
C33 C38 1.39 . ?
C34 C35 1.39 . ?
C35 C36 1.39 . ?
C36 C37 1.39 . ?
C37 C38 1.39 . ?
C39 C40 1.39 . ?
C39 C44 1.39 . ?
C40 C41 1.39 . ?
C41 C42 1.39 . ?
C42 C43 1.39 . ?
C43 C44 1.39 . ?
C45 C46 1.39(2) . ?
C45 C50 1.40(2) . ?
C46 C47 1.37(2) . ?
C47 C48 1.43(2) . ?
C47 C47A 1.48(2) . ?
C48 C49 1.40(2) . ?
C49 C50 1.38(2) . ?
C49 C49A 1.50(2) . ?
C51 C52 1.39(2) . ?
C51 C56 1.40(2) . ?
C52 C53 1.41(2) . ?
C53 C54 1.36(2) . ?
C53 C53A 1.49(2) . ?
C54 C55 1.41(2) . ?
C55 C56 1.40(2) . ?
C55 C55A 1.46(2) . ?
C57 C62 1.39(2) . ?
C57 C58 1.41(2) . ?
C58 C59 1.37(2) . ?
C59 C60 1.36(2) . ?
C59 C59A 1.50(2) . ?
C60 C61 1.37(2) . ?
C61 C62 1.39(2) . ?
C61 C61A 1.51(2) . ?
C63 C68 1.37(2) . ?
C63 C64 1.42(2) . ?
C64 C65 1.41(2) . ?
C65 C66 1.36(2) . ?
C65 C65A 1.48(2) . ?
C66 C67 1.38(2) . ?
C67 C68 1.39(2) . ?
C67 C67A 1.46(2) . ?
C47A F2 1.27(2) . ?
C47A F3 1.31(2) . ?
C47A F1 1.34(2) . ?
C49A F6 1.18(2) . ?
C49A F5 1.28(2) . ?
C49A F4 1.27(2) . ?
C53A F9 1.29(2) . ?
C53A F7 1.31(2) . ?
C53A F8 1.36(2) . ?
C55A F10 1.31(2) . ?
C55A F12 1.32(2) . ?
C55A F11 1.33(2) . ?
C59A F15 1.31(2) . ?
C59A F14 1.34(2) . ?
C59A F13 1.35(2) . ?
C61A F17 1.30(2) . ?
C61A F16 1.33(2) . ?
C61A F18 1.33(2) . ?
C65A F21 1.23(2) . ?
C65A F20 1.25(2) . ?
C65A F19 1.32(2) . ?
C67A F22 1.18(2) . ?
C67A F24 1.21(2) . ?
C67A F23 1.22(2) . ?
F23 F24 1.75(3) . ?
