#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:20:18 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/03/4350354.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_4350354
loop_
_publ_author_name
'Arroyo, Marta'
'Miguel, Daniel'
'Villafañe, Fernando'
'Nieto, Sonia'
'Pérez, Julio'
'Riera, Lucía'
_publ_section_title
;
 Rhenium-mediated coupling of acetonitrile and pyrazoles. New molecular
 clefts for anion binding.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7018
_journal_page_last               7026
_journal_paper_doi               10.1021/ic0607078
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C47.5 H32 B Cl F24 N5 O3 Re'
_chemical_formula_weight         1409.24
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                106.726(6)
_cell_angle_beta                 96.428(5)
_cell_angle_gamma                98.093(4)
_cell_formula_units_Z            2
_cell_length_a                   10.804(3)
_cell_length_b                   14.493(4)
_cell_length_c                   19.198(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2813.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12825
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    2.331
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.827720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1378
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.710
_refine_diff_density_min         -2.706
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         8043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                3627
_reflns_number_total             8043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0607078si20060426_072212.cif
_cod_data_source_block           Compound_12_sn424am
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2813.1(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47.50 H32 B Cl F24 N5 O3 Re'
_cod_database_code               4350354
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 1.03712(7) 0.18797(6) 0.68883(6) 0.0694(3) Uani 1 1 d .
N1 N 0.9876(14) 0.0332(9) 0.6816(8) 0.079(4) Uani 1 1 d .
N2 N 0.8838(12) -0.0249(11) 0.6338(8) 0.078(4) Uani 1 1 d .
H2 H 0.8329 -0.0042 0.6065 0.093 Uiso 1 1 calc R
N3 N 0.8385(10) 0.1938(8) 0.6964(6) 0.057(3) Uani 1 1 d .
N4 N 0.7755(11) 0.1450(8) 0.7366(6) 0.066(4) Uani 1 1 d .
H4 H 0.8085 0.1086 0.7590 0.079 Uiso 1 1 calc R
C4 C 1.0778(12) 0.2380(11) 0.8674(11) 0.051(4) Uani 1 1 d .
C1 C 1.0092(12) 0.1648(11) 0.6108(12) 0.075(6) Uani 1 1 d .
O1 O 1.0063(12) 0.1453(11) 0.5315(8) 0.153(5) Uani 1 1 d .
C2 C 1.207(2) 0.1836(13) 0.6852(11) 0.105(7) Uani 1 1 d .
O2 O 1.3136(12) 0.1832(12) 0.6828(10) 0.168(7) Uani 1 1 d .
C3 C 1.0787(14) 0.3259(13) 0.7007(10) 0.074(5) Uani 1 1 d .
O3 O 1.1064(13) 0.4076(9) 0.7137(9) 0.135(6) Uani 1 1 d .
N5 N 1.0583(10) 0.2159(9) 0.8041(7) 0.057(4) Uani 1 1 d .
C5 C 1.1013(12) 0.2680(10) 0.9475(9) 0.072(5) Uani 1 1 d .
H5A H 1.1282 0.3378 0.9665 0.109 Uiso 1 1 calc R
H5B H 1.1663 0.2365 0.9638 0.109 Uiso 1 1 calc R
H5C H 1.0249 0.2495 0.9653 0.109 Uiso 1 1 calc R
C11 C 1.0422(17) -0.0270(14) 0.7091(10) 0.081(5) Uani 1 1 d .
C12 C 0.969(2) -0.1220(14) 0.6814(12) 0.104(6) Uani 1 1 d .
H12 H 0.9866 -0.1769 0.6937 0.125 Uiso 1 1 calc R
C13 C 0.870(2) -0.1192(15) 0.6344(12) 0.099(6) Uani 1 1 d .
C14 C 1.1671(16) 0.0072(12) 0.7625(10) 0.120(7) Uani 1 1 d .
H14A H 1.2337 0.0260 0.7374 0.180 Uiso 1 1 calc R
H14B H 1.1863 -0.0452 0.7807 0.180 Uiso 1 1 calc R
H14C H 1.1601 0.0623 0.8030 0.180 Uiso 1 1 calc R
C15 C 0.7649(16) -0.1941(12) 0.5862(12) 0.147(9) Uani 1 1 d .
H15A H 0.7073 -0.1632 0.5628 0.220 Uiso 1 1 calc R
H15B H 0.7212 -0.2280 0.6150 0.220 Uiso 1 1 calc R
H15C H 0.7976 -0.2400 0.5492 0.220 Uiso 1 1 calc R
C21 C 0.7548(17) 0.2413(13) 0.6736(10) 0.091(6) Uani 1 1 d .
C22 C 0.6424(15) 0.2199(14) 0.6977(10) 0.092(6) Uani 1 1 d .
H22 H 0.5686 0.2433 0.6880 0.110 Uiso 1 1 calc R
C23 C 0.6583(14) 0.1600(12) 0.7374(11) 0.083(6) Uani 1 1 d .
C24 C 0.7821(16) 0.3035(13) 0.6238(11) 0.145(8) Uani 1 1 d .
H24A H 0.8194 0.3692 0.6534 0.218 Uiso 1 1 calc R
H24B H 0.7045 0.3040 0.5943 0.218 Uiso 1 1 calc R
H24C H 0.8396 0.2766 0.5923 0.218 Uiso 1 1 calc R
C25 C 0.5689(13) 0.1147(12) 0.7780(9) 0.115(7) Uani 1 1 d .
H25A H 0.5922 0.0545 0.7816 0.172 Uiso 1 1 calc R
H25B H 0.4841 0.1017 0.7518 0.172 Uiso 1 1 calc R
H25C H 0.5732 0.1590 0.8266 0.172 Uiso 1 1 calc R
B51 B 0.6983(14) 0.6571(10) 0.8039(9) 0.039(4) Uani 1 1 d .
C51 C 0.5853(11) 0.6399(10) 0.7331(7) 0.038(3) Uani 1 1 d .
C52 C 0.5318(13) 0.7145(10) 0.7191(8) 0.050(4) Uani 1 1 d .
H52 H 0.5585 0.7779 0.7510 0.060 Uiso 1 1 calc R
C53 C 0.4404(15) 0.6978(14) 0.6595(11) 0.069(5) Uani 1 1 d .
C54 C 0.3952(12) 0.6044(15) 0.6108(8) 0.066(5) Uani 1 1 d .
H54 H 0.3331 0.5937 0.5702 0.080 Uiso 1 1 calc R
C55 C 0.4456(14) 0.5275(13) 0.6247(9) 0.059(4) Uani 1 1 d .
C56 C 0.5375(12) 0.5478(11) 0.6855(9) 0.058(4) Uani 1 1 d .
H56 H 0.5693 0.4954 0.6949 0.070 Uiso 1 1 calc R
C57 C 0.395(2) 0.7813(19) 0.6463(19) 0.118(8) Uani 1 1 d .
C58 C 0.404(2) 0.4338(16) 0.5743(15) 0.104(8) Uani 1 1 d .
C61 C 0.7020(10) 0.7602(9) 0.8638(7) 0.042(4) Uani 1 1 d .
C62 C 0.6352(10) 0.7738(9) 0.9255(7) 0.038(3) Uani 1 1 d .
H62 H 0.5869 0.7193 0.9319 0.045 Uiso 1 1 calc R
C63 C 0.6400(10) 0.8637(10) 0.9750(8) 0.038(3) Uani 1 1 d .
C64 C 0.7121(12) 0.9453(9) 0.9710(7) 0.046(4) Uani 1 1 d .
H64 H 0.7165 1.0052 1.0067 0.055 Uiso 1 1 calc R
C65 C 0.7794(12) 0.9386(9) 0.9132(8) 0.046(4) Uani 1 1 d .
C66 C 0.7736(10) 0.8491(9) 0.8618(7) 0.043(4) Uani 1 1 d .
H66 H 0.8195 0.8466 0.8233 0.052 Uiso 1 1 calc R
C67 C 0.569(2) 0.8716(15) 1.0370(11) 0.079(5) Uani 1 1 d .
C68 C 0.858(2) 1.0240(13) 0.9078(12) 0.088(6) Uani 1 1 d .
C71 C 0.8347(11) 0.6529(8) 0.7742(8) 0.036(3) Uani 1 1 d .
C72 C 0.9474(12) 0.6902(8) 0.8251(7) 0.042(3) Uani 1 1 d .
H72 H 0.9426 0.7199 0.8744 0.050 Uiso 1 1 calc R
C73 C 1.0683(12) 0.6839(9) 0.8040(8) 0.039(3) Uani 1 1 d .
C74 C 1.0743(13) 0.6418(10) 0.7303(8) 0.049(4) Uani 1 1 d .
H74 H 1.1524 0.6377 0.7148 0.059 Uiso 1 1 calc R
C75 C 0.9657(13) 0.6062(9) 0.6806(9) 0.049(4) Uani 1 1 d .
C76 C 0.8512(12) 0.6127(8) 0.7027(7) 0.041(3) Uani 1 1 d .
H76 H 0.7792 0.5882 0.6670 0.049 Uiso 1 1 calc R
C77 C 1.1780(17) 0.7267(15) 0.8574(11) 0.079(5) Uani 1 1 d .
C78 C 0.9732(18) 0.5655(17) 0.6036(10) 0.081(6) Uani 1 1 d .
C81 C 0.6646(12) 0.5661(8) 0.8381(7) 0.045(4) Uani 1 1 d .
C82 C 0.5409(12) 0.5337(9) 0.8475(7) 0.049(4) Uani 1 1 d .
H82 H 0.4767 0.5648 0.8340 0.059 Uiso 1 1 calc R
C83 C 0.5106(13) 0.4581(9) 0.8757(8) 0.051(4) Uani 1 1 d .
C84 C 0.5990(14) 0.4149(11) 0.8973(9) 0.086(6) Uani 1 1 d .
H84 H 0.5780 0.3656 0.9183 0.103 Uiso 1 1 calc R
C85 C 0.7241(12) 0.4416(9) 0.8892(7) 0.043(4) Uani 1 1 d .
C86 C 0.7542(12) 0.5161(9) 0.8603(7) 0.050(4) Uani 1 1 d .
H86 H 0.8380 0.5340 0.8553 0.059 Uiso 1 1 calc R
C87 C 0.3808(19) 0.4255(14) 0.8835(14) 0.093(7) Uani 1 1 d .
C88 C 0.8272(19) 0.3898(15) 0.9123(10) 0.077(6) Uani 1 1 d .
F1 F 0.4604(13) 0.8586(10) 0.6574(12) 0.208(9) Uani 1 1 d .
F2 F 0.331(3) 0.7673(11) 0.5857(9) 0.277(14) Uani 1 1 d .
F3 F 0.308(3) 0.8077(16) 0.6831(15) 0.288(16) Uani 1 1 d .
F4 F 0.3570(17) 0.4204(10) 0.5087(8) 0.208(8) Uani 1 1 d .
F5 F 0.3115(19) 0.3854(10) 0.5892(10) 0.257(12) Uani 1 1 d .
F6 F 0.4791(14) 0.3775(10) 0.5630(9) 0.233(10) Uani 1 1 d .
F7 F 0.4530(11) 0.8292(11) 1.0200(6) 0.186(7) Uani 1 1 d .
F8 F 0.5611(11) 0.9567(8) 1.0782(6) 0.142(5) Uani 1 1 d .
F9 F 0.6103(12) 0.8304(10) 1.0833(7) 0.163(6) Uani 1 1 d .
F10 F 0.8337(14) 1.1050(8) 0.9400(10) 0.219(9) Uani 1 1 d .
F11 F 0.8553(13) 1.0278(7) 0.8402(8) 0.161(6) Uani 1 1 d .
F12 F 0.9775(12) 1.0297(9) 0.9253(9) 0.196(8) Uani 1 1 d .
F13 F 1.1755(9) 0.7180(10) 0.9210(7) 0.161(6) Uani 1 1 d .
F14 F 1.2130(11) 0.8192(9) 0.8725(8) 0.180(7) Uani 1 1 d .
F15 F 1.2810(10) 0.6966(9) 0.8407(6) 0.158(6) Uani 1 1 d .
F16 F 1.0708(11) 0.5273(11) 0.5882(5) 0.184(7) Uani 1 1 d .
F17 F 0.9759(16) 0.6226(10) 0.5667(6) 0.184(7) Uani 1 1 d .
F18 F 0.8832(12) 0.4967(9) 0.5659(6) 0.150(5) Uani 1 1 d .
F19 F 0.3110(11) 0.4845(12) 0.8863(12) 0.254(11) Uani 1 1 d .
F20 F 0.3260(11) 0.3481(12) 0.8351(8) 0.216(9) Uani 1 1 d .
F21 F 0.3696(10) 0.4024(10) 0.9453(8) 0.168(5) Uani 1 1 d .
F22 F 0.7909(9) 0.3003(7) 0.9063(7) 0.145(5) Uani 1 1 d .
F23 F 0.8762(10) 0.4282(8) 0.9804(7) 0.142(5) Uani 1 1 d .
F24 F 0.9214(12) 0.3924(8) 0.8758(7) 0.160(5) Uani 1 1 d .
Cl91 Cl 0.5722(5) 0.0159(6) 0.5162(5) 0.108 Uiso 0.50 1 d PG
C90 C 0.4407(9) 0.0741(4) 0.5288(17) 0.109 Uiso 0.50 1 d PG
H90A H 0.4292 0.1312 0.5148 0.131 Uiso 0.50 1 d PG
H90B H 0.4737 0.0952 0.5805 0.131 Uiso 0.50 1 d PG
Cl92 Cl 0.3052(5) -0.0192(7) 0.5127(5) 0.109 Uiso 0.50 1 d PG
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'
N N 0.0061 0.0033 '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'
Re Re -1.0185 7.2310 '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'
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
C1 Re1 C2 91.6(9) . .
C1 Re1 C3 91.6(8) . .
C2 Re1 C3 87.3(7) . .
C1 Re1 N5 174.0(7) . .
C2 Re1 N5 93.9(7) . .
C3 Re1 N5 91.3(6) . .
C1 Re1 N1 91.3(7) . .
C2 Re1 N1 93.9(6) . .
C3 Re1 N1 176.8(7) . .
N5 Re1 N1 85.7(5) . .
C1 Re1 N3 90.0(7) . .
C2 Re1 N3 178.4(7) . .
C3 Re1 N3 92.8(5) . .
N5 Re1 N3 84.5(4) . .
N1 Re1 N3 85.9(5) . .
C11 N1 N2 104.7(14) . .
C11 N1 Re1 134.9(14) . .
N2 N1 Re1 120.0(13) . .
C13 N2 N1 112.1(15) . .
C21 N3 N4 103.8(12) . .
C21 N3 Re1 135.3(12) . .
N4 N3 Re1 120.7(10) . .
C23 N4 N3 112.3(13) . .
N5 C4 C5 178.6(17) . .
Re1 C1 O1 169.3(13) . .
O2 C2 Re1 178.3(17) . .
O3 C3 Re1 174.2(18) . .
C4 N5 Re1 174.1(14) . .
N1 C11 C12 109.8(17) . .
N1 C11 C14 122.1(17) . .
C12 C11 C14 128.1(19) . .
C13 C12 C11 107.7(18) . .
N2 C13 C12 105.5(17) . .
N2 C13 C15 121(2) . .
C12 C13 C15 134(2) . .
N3 C21 C22 109.9(16) . .
N3 C21 C24 122.6(16) . .
C22 C21 C24 127.4(18) . .
C23 C22 C21 107.6(15) . .
N4 C23 C22 106.4(15) . .
N4 C23 C25 122.8(18) . .
C22 C23 C25 130.8(17) . .
C61 B51 C51 109.8(10) . .
C61 B51 C81 111.2(11) . .
C51 B51 C81 106.9(10) . .
C61 B51 C71 110.6(10) . .
C51 B51 C71 109.0(11) . .
C81 B51 C71 109.4(10) . .
C52 C51 C56 115.9(12) . .
C52 C51 B51 123.2(13) . .
C56 C51 B51 120.9(12) . .
C51 C52 C53 121.6(14) . .
C54 C53 C52 121.7(14) . .
C54 C53 C57 120(2) . .
C52 C53 C57 118(2) . .
C53 C54 C55 117.7(14) . .
C56 C55 C54 118.5(15) . .
C56 C55 C58 123.5(18) . .
C54 C55 C58 117.9(18) . .
C51 C56 C55 124.5(14) . .
F1 C57 F2 103(3) . .
F1 C57 F3 100(3) . .
F2 C57 F3 96(2) . .
F1 C57 C53 123(2) . .
F2 C57 C53 117(3) . .
F3 C57 C53 113(3) . .
F5 C58 F6 104(2) . .
F5 C58 F4 95.9(18) . .
F6 C58 F4 98(2) . .
F5 C58 C55 114(2) . .
F6 C58 C55 118.6(18) . .
F4 C58 C55 122(2) . .
C66 C61 C62 112.6(12) . .
C66 C61 B51 123.1(12) . .
C62 C61 B51 124.3(11) . .
C63 C62 C61 122.3(11) . .
C64 C63 C62 122.2(13) . .
C64 C63 C67 118.6(15) . .
C62 C63 C67 119.1(13) . .
C63 C64 C65 119.1(12) . .
C66 C65 C64 119.6(11) . .
C66 C65 C68 120.0(15) . .
C64 C65 C68 120.4(15) . .
C65 C66 C61 124.1(13) . .
F7 C67 F9 100.7(16) . .
F7 C67 F8 101.6(17) . .
F9 C67 F8 102.9(17) . .
F7 C67 C63 115.7(17) . .
F9 C67 C63 114.2(17) . .
F8 C67 C63 119.1(15) . .
F10 C68 F12 106.5(18) . .
F10 C68 F11 101.7(19) . .
F12 C68 F11 99.0(17) . .
F10 C68 C65 117.6(18) . .
F12 C68 C65 115.7(19) . .
F11 C68 C65 113.9(17) . .
C76 C71 C72 114.8(11) . .
C76 C71 B51 125.9(12) . .
C72 C71 B51 119.2(12) . .
C73 C72 C71 122.2(12) . .
C74 C73 C72 118.3(12) . .
C74 C73 C77 122.3(14) . .
C72 C73 C77 119.3(14) . .
C75 C74 C73 119.8(13) . .
C74 C75 C76 120.4(14) . .
C74 C75 C78 119.3(14) . .
C76 C75 C78 120.2(14) . .
C75 C76 C71 124.4(12) . .
F13 C77 F15 102.7(18) . .
F13 C77 F14 101.6(17) . .
F15 C77 F14 100.7(15) . .
F13 C77 C73 117.6(15) . .
F15 C77 C73 115.9(17) . .
F14 C77 C73 115.9(17) . .
F17 C78 F18 102.1(18) . .
F17 C78 F16 100.7(16) . .
F18 C78 F16 101.8(18) . .
F17 C78 C75 116.6(19) . .
F18 C78 C75 116.2(16) . .
F16 C78 C75 116.9(17) . .
C86 C81 C82 114.6(12) . .
C86 C81 B51 123.7(12) . .
C82 C81 B51 121.7(12) . .
C81 C82 C83 122.7(12) . .
C84 C83 C82 120.3(13) . .
C84 C83 C87 118.6(15) . .
C82 C83 C87 121.1(14) . .
C83 C84 C85 120.8(15) . .
C84 C85 C86 119.0(13) . .
C84 C85 C88 121.3(14) . .
C86 C85 C88 119.7(14) . .
C81 C86 C85 122.6(12) . .
F19 C87 F20 107(2) . .
F19 C87 F21 102(2) . .
F20 C87 F21 101.9(15) . .
F19 C87 C83 116.0(15) . .
F20 C87 C83 114.2(19) . .
F21 C87 C83 114.2(18) . .
F22 C88 F24 106.1(16) . .
F22 C88 F23 103.4(13) . .
F24 C88 F23 105.6(19) . .
F22 C88 C85 115.2(17) . .
F24 C88 C85 113.2(13) . .
F23 C88 C85 112.4(15) . .
C90 Cl91 Cl92 78.3(8) 2_656 2_656
C90 Cl91 Cl91 74.5(11) 2_656 2_656
Cl92 Cl91 Cl91 137.3(16) 2_656 2_656
C90 Cl91 C90 120.9(13) 2_656 .
Cl92 Cl91 C90 143.8(16) 2_656 .
Cl91 Cl91 C90 46.4(6) 2_656 .
Cl91 C90 Cl91 59.1(6) 2_656 .
Cl91 C90 Cl92 55.2(5) 2_656 .
Cl91 C90 Cl92 107.2 . .
Cl91 Cl92 C90 46.5(7) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 1.42(2) .
Re1 C2 1.85(2) .
Re1 C3 1.927(18) .
Re1 N5 2.111(13) .
Re1 N1 2.192(13) .
Re1 N3 2.178(11) .
N1 C11 1.315(18) .
N1 N2 1.367(15) .
N2 C13 1.357(19) .
N3 C21 1.321(17) .
N3 N4 1.364(13) .
N4 C23 1.315(15) .
C4 N5 1.151(17) .
C4 C5 1.455(19) .
C1 O1 1.46(2) .
C2 O2 1.159(18) .
C3 O3 1.125(16) .
C11 C12 1.41(2) .
C11 C14 1.53(2) .
C12 C13 1.33(2) .
C13 C15 1.47(2) .
C21 C22 1.374(19) .
C21 C24 1.51(2) .
C22 C23 1.326(19) .
C23 C25 1.502(19) .
B51 C61 1.594(17) .
B51 C51 1.658(19) .
B51 C81 1.648(18) .
B51 C71 1.642(17) .
C51 C52 1.372(15) .
C51 C56 1.373(15) .
C52 C53 1.366(18) .
C53 C54 1.389(18) .
C53 C57 1.45(2) .
C54 C55 1.385(18) .
C55 C56 1.376(17) .
C55 C58 1.40(2) .
C57 F1 1.19(2) .
C57 F2 1.23(2) .
C57 F3 1.27(3) .
C58 F5 1.24(2) .
C58 F6 1.22(2) .
C58 F4 1.25(2) .
C61 C66 1.419(15) .
C61 C62 1.435(15) .
C62 C63 1.365(14) .
C63 C64 1.347(15) .
C63 C67 1.471(19) .
C64 C65 1.382(16) .
C65 C66 1.373(15) .
C65 C68 1.435(19) .
C67 F7 1.279(19) .
C67 F9 1.278(18) .
C67 F8 1.281(17) .
C68 F10 1.239(19) .
C68 F12 1.28(2) .
C68 F11 1.31(2) .
C71 C76 1.371(15) .
C71 C72 1.405(15) .
C72 C73 1.417(15) .
C73 C74 1.383(16) .
C73 C77 1.413(19) .
C74 C75 1.360(16) .
C75 C76 1.359(15) .
C75 C78 1.44(2) .
C77 F13 1.265(18) .
C77 F15 1.290(18) .
C77 F14 1.278(18) .
C78 F17 1.23(2) .
C78 F18 1.271(17) .
C78 F16 1.283(18) .
C81 C86 1.388(15) .
C81 C82 1.401(15) .
C82 C83 1.372(16) .
C83 C84 1.306(17) .
C83 C87 1.45(2) .
C84 C85 1.391(16) .
C85 C86 1.367(16) .
C85 C88 1.522(18) .
C87 F19 1.211(19) .
C87 F20 1.25(2) .
C87 F21 1.34(2) .
C88 F22 1.270(18) .
C88 F24 1.301(17) .
C88 F23 1.283(18) .
Cl91 C90 1.319(18) 2_656
Cl91 Cl92 1.493(13) 2_656
Cl91 Cl91 1.565(12) 2_656
Cl91 C90 1.7564 .
C90 Cl91 1.319(17) 2_656
C90 Cl92 1.7807 .
Cl92 Cl91 1.493(11) 2_656
