#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/83/4108315.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_4108315
loop_
_publ_author_name
'Alexander J. M. Miller'
'Jay A. Labinger'
'John E. Bercaw'
_publ_section_title
;
 Reductive Coupling of Carbon Monoxide in a Rhenium Carbonyl Complex with
 Pendant Lewis Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11874
_journal_page_last               11875
_journal_paper_doi               10.1021/ja805108z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C48 H56 B2 O4 P2 Re, 2(C H2 Cl2), B F4'
_chemical_formula_sum            'C50 H60 B3 Cl4 F4 O4 P2 Re'
_chemical_formula_weight         1223.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.725(4)
_cell_angle_beta                 70.883(4)
_cell_angle_gamma                89.203(5)
_cell_formula_units_Z            2
_cell_length_a                   13.5643(10)
_cell_length_b                   14.4026(10)
_cell_length_c                   14.6998(11)
_cell_measurement_reflns_used    9206
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.72
_cell_measurement_theta_min      2.56
_cell_volume                     2563.9(3)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω scans; 38 settings'
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            179832
_diffrn_reflns_theta_full        41.25
_diffrn_reflns_theta_max         41.25
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.4626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker Madison, WI'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      0
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.01
_refine_diff_density_max         6.724
_refine_diff_density_min         -3.706
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.971
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     616
_refine_ls_number_reflns         30749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.971
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                18556
_reflns_number_total             30749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805108z_si_005.cif
_cod_data_source_block           ajmm22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4108315
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 1.0000 1.0000 0.0000 0.01337(5) Uani 1 2 d S
P1A P 0.94096(6) 0.86116(5) -0.03687(6) 0.01588(17) Uani 1 1 d .
O1A O 0.76580(19) 1.03576(16) 0.08905(18) 0.0286(6) Uani 1 1 d .
O2A O 0.96601(18) 0.86871(15) 0.22457(17) 0.0248(5) Uani 1 1 d .
B1A B 0.6923(4) 0.6673(3) 0.2056(4) 0.0346(11) Uani 1 1 d .
C1A C 0.8513(3) 1.0252(2) 0.0535(2) 0.0189(7) Uani 1 1 d .
C2A C 0.9815(3) 0.9148(2) 0.1425(2) 0.0176(7) Uani 1 1 d .
C3A C 0.9362(2) 0.9000(2) -0.1651(2) 0.0168(6) Uani 1 1 d .
C4A C 0.8524(3) 0.9484(2) -0.1838(3) 0.0244(8) Uani 1 1 d .
H4A H 0.7962 0.9566 -0.1287 0.029 Uiso 1 1 calc R
C5A C 0.8497(3) 0.9851(2) -0.2819(3) 0.0286(8) Uani 1 1 d .
H5A H 0.7921 1.0188 -0.2938 0.034 Uiso 1 1 calc R
C6A C 0.9294(3) 0.9732(2) -0.3615(3) 0.0265(8) Uani 1 1 d .
H6A H 0.9267 0.9973 -0.4285 0.032 Uiso 1 1 calc R
C7A C 1.0131(3) 0.9266(2) -0.3446(3) 0.0227(7) Uani 1 1 d .
H7A H 1.0686 0.9189 -0.4004 0.027 Uiso 1 1 calc R
C8A C 1.0186(3) 0.8901(2) -0.2472(2) 0.0181(6) Uani 1 1 d .
H8A H 1.0779 0.8587 -0.2366 0.022 Uiso 1 1 calc R
C9A C 1.0175(2) 0.75603(19) -0.0270(2) 0.0160(6) Uani 1 1 d .
C10A C 1.0087(2) 0.6887(2) -0.0755(2) 0.0194(7) Uani 1 1 d .
H10A H 0.9652 0.6992 -0.1162 0.023 Uiso 1 1 calc R
C11A C 1.0641(3) 0.6063(2) -0.0639(3) 0.0239(7) Uani 1 1 d .
H11A H 1.0598 0.5615 -0.0984 0.029 Uiso 1 1 calc R
C12A C 1.1252(3) 0.5889(2) -0.0025(3) 0.0271(8) Uani 1 1 d .
H12A H 1.1631 0.5326 0.0046 0.032 Uiso 1 1 calc R
C13A C 1.1315(3) 0.6532(2) 0.0486(3) 0.0247(7) Uani 1 1 d .
H13A H 1.1714 0.6402 0.0928 0.030 Uiso 1 1 calc R
C14A C 1.0782(3) 0.7379(2) 0.0344(3) 0.0206(7) Uani 1 1 d .
H14A H 1.0840 0.7834 0.0676 0.025 Uiso 1 1 calc R
C15A C 0.8088(3) 0.8019(2) 0.0378(3) 0.0284(8) Uani 1 1 d .
H15A H 0.7591 0.8527 0.0319 0.034 Uiso 1 1 calc R
H15B H 0.7931 0.7544 0.0071 0.034 Uiso 1 1 calc R
C16A C 0.7882(3) 0.7491(3) 0.1484(3) 0.0355(9) Uani 1 1 d .
H16A H 0.7771 0.7985 0.1839 0.043 Uiso 1 1 calc R
H16B H 0.8521 0.7182 0.1555 0.043 Uiso 1 1 calc R
C17A C 0.6697(3) 0.5862(3) 0.1625(3) 0.0412(10) Uani 1 1 d .
H17A H 0.7189 0.6002 0.0911 0.049 Uiso 1 1 calc R
C18A C 0.5558(3) 0.5849(3) 0.1638(3) 0.0516(12) Uani 1 1 d .
H18A H 0.5402 0.5276 0.1455 0.062 Uiso 1 1 calc R
H18B H 0.5495 0.6449 0.1108 0.062 Uiso 1 1 calc R
C19A C 0.4721(3) 0.5798(3) 0.2679(3) 0.0494(12) Uani 1 1 d .
H19A H 0.4049 0.5972 0.2573 0.059 Uiso 1 1 calc R
H19B H 0.4607 0.5114 0.3151 0.059 Uiso 1 1 calc R
C20A C 0.5030(3) 0.6474(3) 0.3165(3) 0.0388(10) Uani 1 1 d .
H20A H 0.4563 0.6280 0.3885 0.047 Uiso 1 1 calc R
H20B H 0.4899 0.7149 0.2820 0.047 Uiso 1 1 calc R
C21A C 0.6174(3) 0.6495(2) 0.3140(3) 0.0344(9) Uani 1 1 d .
H21A H 0.6316 0.7044 0.3375 0.041 Uiso 1 1 calc R
C22A C 0.6448(4) 0.5549(3) 0.3786(4) 0.0498(12) Uani 1 1 d .
H22A H 0.7166 0.5661 0.3786 0.060 Uiso 1 1 calc R
H22B H 0.5964 0.5393 0.4496 0.060 Uiso 1 1 calc R
C23A C 0.6399(3) 0.4678(3) 0.3455(3) 0.0414(10) Uani 1 1 d .
H23A H 0.5654 0.4431 0.3667 0.050 Uiso 1 1 calc R
H23B H 0.6745 0.4154 0.3820 0.050 Uiso 1 1 calc R
C24A C 0.6902(3) 0.4857(3) 0.2321(3) 0.0451(11) Uani 1 1 d .
H24A H 0.6634 0.4317 0.2155 0.054 Uiso 1 1 calc R
H24B H 0.7668 0.4833 0.2158 0.054 Uiso 1 1 calc R
Re2 Re 0.0000 0.5000 0.5000 0.01042(4) Uani 1 2 d S
P1B P 0.04554(6) 0.36078(5) 0.43855(6) 0.01204(15) Uani 1 1 d .
O1B O 0.23625(17) 0.57765(15) 0.42944(18) 0.0241(5) Uani 1 1 d .
O2B O 0.03630(18) 0.39130(15) 0.70560(17) 0.0246(5) Uani 1 1 d .
B1B B 0.2833(3) 0.2080(2) 0.5251(3) 0.0186(7) Uani 1 1 d .
C1B C 0.1509(3) 0.5514(2) 0.4519(2) 0.0158(6) Uani 1 1 d .
C2B C 0.0187(2) 0.4279(2) 0.6329(3) 0.0167(7) Uani 1 1 d .
C3B C 0.1444(2) 0.3820(2) 0.3132(2) 0.0140(6) Uani 1 1 d .
C4B C 0.1663(2) 0.3029(2) 0.2755(2) 0.0193(7) Uani 1 1 d .
H4B H 0.1265 0.2410 0.3134 0.023 Uiso 1 1 calc R
C5B C 0.2445(3) 0.3140(2) 0.1848(3) 0.0228(7) Uani 1 1 d .
H5B H 0.2580 0.2600 0.1599 0.027 Uiso 1 1 calc R
C6B C 0.3038(3) 0.4033(2) 0.1291(3) 0.0242(7) Uani 1 1 d .
H6B H 0.3590 0.4103 0.0669 0.029 Uiso 1 1 calc R
C7B C 0.2827(2) 0.4823(2) 0.1642(2) 0.0213(7) Uani 1 1 d .
H7B H 0.3228 0.5440 0.1256 0.026 Uiso 1 1 calc R
C8B C 0.2035(2) 0.4720(2) 0.2550(2) 0.0165(6) Uani 1 1 d .
H8B H 0.1890 0.5270 0.2782 0.020 Uiso 1 1 calc R
C9B C -0.0677(2) 0.30113(19) 0.4307(2) 0.0132(6) Uani 1 1 d .
C10B C -0.0878(2) 0.3258(2) 0.3400(2) 0.0171(6) Uani 1 1 d .
H10B H -0.0399 0.3711 0.2798 0.021 Uiso 1 1 calc R
C11B C -0.1778(2) 0.2842(2) 0.3370(3) 0.0208(7) Uani 1 1 d .
H11B H -0.1910 0.3006 0.2745 0.025 Uiso 1 1 calc R
C12B C -0.2482(3) 0.2193(2) 0.4242(3) 0.0216(7) Uani 1 1 d .
H12B H -0.3096 0.1907 0.4217 0.026 Uiso 1 1 calc R
C13B C -0.2295(2) 0.1960(2) 0.5149(3) 0.0212(7) Uani 1 1 d .
H13B H -0.2787 0.1523 0.5752 0.025 Uiso 1 1 calc R
C14B C -0.1400(2) 0.23560(19) 0.5186(2) 0.0167(6) Uani 1 1 d .
H14B H -0.1271 0.2184 0.5813 0.020 Uiso 1 1 calc R
C15B C 0.0969(2) 0.2611(2) 0.5180(2) 0.0160(7) Uani 1 1 d .
H15C H 0.0480 0.2411 0.5892 0.019 Uiso 1 1 calc R
H15D H 0.1002 0.2037 0.4940 0.019 Uiso 1 1 calc R
C16B C 0.2057(2) 0.2905(2) 0.5154(2) 0.0198(7) Uani 1 1 d .
H16C H 0.1966 0.3177 0.5714 0.024 Uiso 1 1 calc R
H16D H 0.2399 0.3443 0.4506 0.024 Uiso 1 1 calc R
C17B C 0.2524(3) 0.0970(2) 0.5480(3) 0.0256(8) Uani 1 1 d .
H17B H 0.1745 0.0819 0.5791 0.031 Uiso 1 1 calc R
C18B C 0.3062(3) 0.0279(2) 0.6164(3) 0.0337(9) Uani 1 1 d .
H18C H 0.2518 -0.0163 0.6778 0.040 Uiso 1 1 calc R
H18D H 0.3493 -0.0134 0.5791 0.040 Uiso 1 1 calc R
C19B C 0.3753(3) 0.0829(2) 0.6492(3) 0.0329(9) Uani 1 1 d .
H19C H 0.4125 0.0353 0.6877 0.039 Uiso 1 1 calc R
H19D H 0.3307 0.1160 0.6953 0.039 Uiso 1 1 calc R
C20B C 0.4559(3) 0.1596(2) 0.5587(3) 0.0316(9) Uani 1 1 d .
H20C H 0.5060 0.1259 0.5169 0.038 Uiso 1 1 calc R
H20D H 0.4959 0.1961 0.5843 0.038 Uiso 1 1 calc R
C21B C 0.4036(3) 0.2327(2) 0.4915(3) 0.0246(7) Uani 1 1 d .
H21B H 0.4197 0.3012 0.4890 0.029 Uiso 1 1 calc R
C22B C 0.4373(3) 0.2267(3) 0.3808(3) 0.0382(10) Uani 1 1 d .
H22C H 0.4033 0.2760 0.3401 0.046 Uiso 1 1 calc R
H22D H 0.5142 0.2424 0.3479 0.046 Uiso 1 1 calc R
C23B C 0.4064(3) 0.1234(3) 0.3820(3) 0.0456(11) Uani 1 1 d .
H23C H 0.4243 0.1238 0.3109 0.055 Uiso 1 1 calc R
H23D H 0.4479 0.0755 0.4146 0.055 Uiso 1 1 calc R
C24B C 0.2914(3) 0.0903(3) 0.4380(3) 0.0368(10) Uani 1 1 d .
H24C H 0.2779 0.0215 0.4421 0.044 Uiso 1 1 calc R
H24D H 0.2504 0.1314 0.3986 0.044 Uiso 1 1 calc R
B1 B 0.7655(3) 0.2185(3) 0.8024(3) 0.0229(8) Uani 1 1 d .
F1 F 0.70595(17) 0.28501(15) 0.84317(18) 0.0424(6) Uani 1 1 d .
F2 F 0.78383(17) 0.14575(13) 0.88072(16) 0.0363(5) Uani 1 1 d .
F3 F 0.71097(16) 0.17654(14) 0.75783(15) 0.0329(5) Uani 1 1 d .
F4 F 0.85951(17) 0.26764(15) 0.73153(16) 0.0430(6) Uani 1 1 d .
C31 C 0.5116(4) 0.1279(5) 0.9345(4) 0.0816(18) Uani 1 1 d .
H31A H 0.5487 0.1941 0.8935 0.098 Uiso 1 1 calc R
H31B H 0.5643 0.0825 0.9482 0.098 Uiso 1 1 calc R
Cl1 Cl 0.42012(11) 0.13208(12) 1.05284(13) 0.0889(5) Uani 1 1 d .
Cl2 Cl 0.44633(11) 0.08808(10) 0.86544(11) 0.0711(4) Uani 1 1 d .
C32 C 0.6273(3) 0.2170(3) 0.1048(3) 0.0455(11) Uani 1 1 d .
H32A H 0.6793 0.2207 0.0379 0.055 Uiso 1 1 calc R
H32B H 0.5762 0.1591 0.1270 0.055 Uiso 1 1 calc R
Cl3 Cl 0.69281(8) 0.20188(7) 0.19563(8) 0.0428(2) Uani 1 1 d .
Cl4 Cl 0.56420(10) 0.31958(9) 0.09207(9) 0.0636(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'
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
C1A Re1 C1A 180.0 . 2_775 yes
C1A Re1 C2A 86.70(13) . . yes
C1A Re1 C2A 93.30(13) 2_775 . yes
C1A Re1 C2A 93.30(13) . 2_775 yes
C1A Re1 C2A 86.70(13) 2_775 2_775 yes
C2A Re1 C2A 179.999(1) . 2_775 yes
C1A Re1 P1A 88.65(8) . . yes
C1A Re1 P1A 91.35(8) 2_775 . yes
C2A Re1 P1A 90.84(9) . . yes
C2A Re1 P1A 89.16(9) 2_775 . yes
C1A Re1 P1A 91.35(8) . 2_775 yes
C1A Re1 P1A 88.65(8) 2_775 2_775 yes
C2A Re1 P1A 89.16(9) . 2_775 yes
C2A Re1 P1A 90.84(9) 2_775 2_775 yes
P1A Re1 P1A 180.0 . 2_775 yes
C3A P1A C15A 101.61(16) . . ?
C3A P1A C9A 105.86(13) . . ?
C15A P1A C9A 101.45(14) . . ?
C3A P1A Re1 110.44(9) . . ?
C15A P1A Re1 118.13(11) . . ?
C9A P1A Re1 117.53(10) . . ?
C21A B1A C17A 111.1(3) . . ?
C21A B1A C16A 124.7(3) . . ?
C17A B1A C16A 123.8(4) . . ?
O1A C1A Re1 176.2(3) . . ?
O2A C2A Re1 176.3(3) . . ?
C4A C3A C8A 118.8(3) . . ?
C4A C3A P1A 119.0(2) . . ?
C8A C3A P1A 121.9(2) . . ?
C3A C4A C5A 120.6(3) . . ?
C6A C5A C4A 120.3(3) . . ?
C5A C6A C7A 119.8(3) . . ?
C6A C7A C8A 121.2(3) . . ?
C7A C8A C3A 119.3(3) . . ?
C14A C9A C10A 119.4(3) . . ?
C14A C9A P1A 120.3(2) . . ?
C10A C9A P1A 120.1(2) . . ?
C11A C10A C9A 119.7(3) . . ?
C12A C11A C10A 120.6(3) . . ?
C11A C12A C13A 120.2(3) . . ?
C12A C13A C14A 119.2(3) . . ?
C9A C14A C13A 120.9(3) . . ?
C16A C15A P1A 116.4(3) . . ?
C15A C16A B1A 117.2(3) . . ?
C18A C17A C24A 111.4(4) . . ?
C18A C17A B1A 109.9(3) . . ?
C24A C17A B1A 106.8(3) . . ?
C17A C18A C19A 114.6(3) . . ?
C20A C19A C18A 113.1(4) . . ?
C19A C20A C21A 116.3(3) . . ?
C22A C21A B1A 105.6(3) . . ?
C22A C21A C20A 114.6(3) . . ?
B1A C21A C20A 110.1(3) . . ?
C23A C22A C21A 115.5(4) . . ?
C22A C23A C24A 115.5(3) . . ?
C23A C24A C17A 114.5(3) . . ?
C1B Re2 C1B 180.0 . 2_566 yes
C1B Re2 C2B 86.03(12) . . yes
C1B Re2 C2B 93.97(12) 2_566 . yes
C1B Re2 C2B 93.97(12) . 2_566 yes
C1B Re2 C2B 86.03(12) 2_566 2_566 yes
C2B Re2 C2B 180.0 . 2_566 yes
C1B Re2 P1B 91.73(8) . . yes
C1B Re2 P1B 88.27(8) 2_566 . yes
C2B Re2 P1B 91.83(8) . . yes
C2B Re2 P1B 88.18(8) 2_566 . yes
C1B Re2 P1B 88.27(8) . 2_566 yes
C1B Re2 P1B 91.73(8) 2_566 2_566 yes
C2B Re2 P1B 88.17(8) . 2_566 yes
C2B Re2 P1B 91.83(8) 2_566 2_566 yes
P1B Re2 P1B 180.000(12) . 2_566 yes
C9B P1B C3B 103.39(13) . . ?
C9B P1B C15B 104.26(13) . . ?
C3B P1B C15B 101.12(14) . . ?
C9B P1B Re2 111.92(9) . . ?
C3B P1B Re2 118.87(9) . . ?
C15B P1B Re2 115.50(10) . . ?
C21B B1B C17B 112.4(3) . . ?
C21B B1B C16B 122.3(3) . . ?
C17B B1B C16B 124.3(3) . . ?
O1B C1B Re2 176.5(3) . . ?
O2B C2B Re2 174.8(3) . . ?
C8B C3B C4B 118.1(3) . . ?
C8B C3B P1B 123.0(2) . . ?
C4B C3B P1B 118.8(2) . . ?
C5B C4B C3B 120.7(3) . . ?
C4B C5B C6B 120.4(3) . . ?
C7B C6B C5B 119.8(3) . . ?
C8B C7B C6B 120.2(3) . . ?
C7B C8B C3B 120.8(3) . . ?
C10B C9B C14B 119.1(3) . . ?
C10B C9B P1B 120.8(2) . . ?
C14B C9B P1B 119.9(2) . . ?
C9B C10B C11B 119.9(3) . . ?
C12B C11B C10B 120.3(3) . . ?
C13B C12B C11B 119.9(3) . . ?
C14B C13B C12B 120.3(3) . . ?
C13B C14B C9B 120.4(3) . . ?
C16B C15B P1B 112.7(2) . . ?
C15B C16B B1B 117.6(2) . . ?
C18B C17B B1B 113.3(3) . . ?
C18B C17B C24B 111.8(3) . . ?
B1B C17B C24B 100.8(3) . . ?
C19B C18B C17B 112.6(3) . . ?
C18B C19B C20B 112.5(3) . . ?
C19B C20B C21B 111.9(3) . . ?
C20B C21B B1B 113.7(3) . . ?
C20B C21B C22B 112.3(3) . . ?
B1B C21B C22B 99.6(3) . . ?
C23B C22B C21B 111.4(3) . . ?
C24B C23B C22B 112.8(3) . . ?
C23B C24B C17B 113.2(3) . . ?
F4 B1 F2 109.8(3) . . ?
F4 B1 F3 110.7(3) . . ?
F2 B1 F3 109.3(3) . . ?
F4 B1 F1 108.8(3) . . ?
F2 B1 F1 108.3(3) . . ?
F3 B1 F1 109.9(3) . . ?
Cl2 C31 Cl1 110.7(3) . . ?
Cl4 C32 Cl3 111.5(2) . . ?
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 C1A 1.984(3) . yes
Re1 C1A 1.984(3) 2_775 yes
Re1 C2A 2.003(3) . yes
Re1 C2A 2.003(3) 2_775 yes
Re1 P1A 2.4377(8) . yes
Re1 P1A 2.4377(8) 2_775 yes
P1A C3A 1.813(3) . ?
P1A C15A 1.820(3) . ?
P1A C9A 1.819(3) . ?
O1A C1A 1.136(4) . ?
O2A C2A 1.129(4) . ?
B1A C21A 1.526(6) . ?
B1A C17A 1.570(6) . ?
B1A C16A 1.577(6) . ?
C3A C4A 1.384(4) . ?
C3A C8A 1.395(4) . ?
C4A C5A 1.385(5) . ?
C5A C6A 1.364(5) . ?
C6A C7A 1.364(4) . ?
C7A C8A 1.389(4) . ?
C9A C14A 1.375(4) . ?
C9A C10A 1.398(4) . ?
C10A C11A 1.391(4) . ?
C11A C12A 1.380(5) . ?
C12A C13A 1.382(4) . ?
C13A C14A 1.404(4) . ?
C15A C16A 1.494(5) . ?
C17A C18A 1.539(6) . ?
C17A C24A 1.569(5) . ?
C18A C19A 1.559(5) . ?
C19A C20A 1.509(5) . ?
C20A C21A 1.541(5) . ?
C21A C22A 1.517(5) . ?
C22A C23A 1.489(5) . ?
C23A C24A 1.517(5) . ?
Re2 C1B 2.000(3) . yes
Re2 C1B 2.000(3) 2_566 yes
Re2 C2B 2.001(3) . yes
Re2 C2B 2.001(3) 2_566 yes
Re2 P1B 2.4401(7) . yes
Re2 P1B 2.4402(7) 2_566 yes
P1B C9B 1.823(3) . ?
P1B C3B 1.824(3) . ?
P1B C15B 1.834(3) . ?
O1B C1B 1.130(3) . ?
O2B C2B 1.135(4) . ?
B1B C21B 1.552(5) . ?
B1B C17B 1.560(4) . ?
B1B C16B 1.580(4) . ?
C3B C8B 1.393(4) . ?
C3B C4B 1.404(4) . ?
C4B C5B 1.369(4) . ?
C5B C6B 1.381(4) . ?
C6B C7B 1.381(4) . ?
C7B C8B 1.377(4) . ?
C9B C10B 1.385(4) . ?
C9B C14B 1.398(4) . ?
C10B C11B 1.387(4) . ?
C11B C12B 1.380(4) . ?
C12B C13B 1.376(4) . ?
C13B C14B 1.373(4) . ?
C15B C16B 1.527(4) . ?
C17B C18B 1.538(5) . ?
C17B C24B 1.562(5) . ?
C18B C19B 1.514(5) . ?
C19B C20B 1.532(5) . ?
C20B C21B 1.540(5) . ?
C21B C22B 1.571(5) . ?
C22B C23B 1.545(5) . ?
C23B C24B 1.507(5) . ?
B1 F4 1.380(4) . ?
B1 F2 1.381(4) . ?
B1 F3 1.386(4) . ?
B1 F1 1.397(4) . ?
C31 Cl2 1.764(5) . ?
C31 Cl1 1.793(5) . ?
C32 Cl4 1.688(4) . ?
C32 Cl3 1.791(4) . ?
