#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:09:40 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178597 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/08/4070880.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_4070880
loop_
_publ_author_name
'Choualeb, A.'
'Maccaroni, E.'
'Blacque, O.'
'Schmalle, H. W.'
'Berke, H.'
_publ_section_title
;
 Rhenium Nitrosyl Complexes for Hydrogenations and Hydrosilylations
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3474
_journal_paper_doi               10.1021/om7011024
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         '2(C38 H71 B F4 N O P2 Re), C7 H8'
_chemical_formula_sum            'C83 H150 B2 F8 N2 O2 P4 Re2'
_chemical_formula_weight         1877.97
_chemical_name_systematic
; 
 [trans(ethylene-hydrido)-trans(nitrosyl-tetrafluoroborane)-
 trans-bis(tricyclohexylphosphine)rhenium] toluene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.542(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.9176(15)
_cell_length_b                   12.8715(6)
_cell_length_c                   18.6666(7)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      1.95
_cell_volume                     8510.4(6)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'PLATON, PLUTON (Spek, 1990, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       'φ oscillation scan'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32427
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  5.20
_exptl_absorpt_coefficient_mu    2.981
_exptl_absorpt_correction_T_max  0.8050
_exptl_absorpt_correction_T_min  0.7143
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Coppens et al. 1965'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.643
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.729
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.729
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                5080
_reflns_number_total             8207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7011024-file001.cif
_cod_data_source_block           5b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4070880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
Re1 Re 0.889823(6) 0.209606(16) 0.934567(12) 0.02215(6) Uani 1 d .
H43 H 0.8403 0.2255 0.9106 0.033 Uiso 1 d .
P1 P 0.86731(4) 0.05861(10) 0.85665(7) 0.0222(3) Uani 1 d .
P2 P 0.87246(4) 0.35975(10) 1.00566(7) 0.0216(3) Uani 1 d .
B1 B 0.8972(2) 0.3963(6) 0.7970(4) 0.0431(19) Uani 1 d .
F1 F 0.88401(8) 0.3108(2) 0.83992(16) 0.0329(8) Uani 1 d .
F2 F 0.91134(12) 0.4724(3) 0.8430(2) 0.0603(11) Uani 1 d .
F3 F 0.86580(14) 0.4280(3) 0.7512(2) 0.0767(13) Uani 1 d .
F4 F 0.92295(13) 0.3543(3) 0.7607(3) 0.0841(16) Uani 1 d .
N1 N 0.89528(12) 0.1394(4) 1.0130(3) 0.0338(12) Uani 1 d .
O1 O 0.90025(13) 0.0951(3) 1.0715(2) 0.0450(11) Uani 1 d .
C1 C 0.85547(15) 0.0854(4) 0.7578(3) 0.0261(12) Uani 1 d .
H1 H 0.8454 0.0190 0.7344 0.031 Uiso 1 calc R
C2 C 0.82379(15) 0.1657(4) 0.7405(3) 0.0284(13) Uani 1 d .
H2A H 0.8015 0.1421 0.7608 0.034 Uiso 1 calc R
H2B H 0.8322 0.2328 0.7636 0.034 Uiso 1 calc R
C3 C 0.81296(17) 0.1808(5) 0.6587(3) 0.0404(16) Uani 1 d .
H3A H 0.7933 0.2353 0.6488 0.048 Uiso 1 calc R
H3B H 0.8022 0.1154 0.6362 0.048 Uiso 1 calc R
C4 C 0.84723(17) 0.2122(6) 0.6246(3) 0.0439(15) Uani 1 d .
H4A H 0.8397 0.2187 0.5714 0.053 Uiso 1 calc R
H4B H 0.8568 0.2805 0.6440 0.053 Uiso 1 calc R
C5 C 0.87808(18) 0.1313(5) 0.6416(3) 0.0410(15) Uani 1 d .
H5A H 0.9004 0.1536 0.6208 0.049 Uiso 1 calc R
H5B H 0.8691 0.0646 0.6185 0.049 Uiso 1 calc R
C6 C 0.88958(15) 0.1147(5) 0.7231(3) 0.0321(13) Uani 1 d .
H6A H 0.9011 0.1791 0.7458 0.038 Uiso 1 calc R
H6B H 0.9087 0.0587 0.7320 0.038 Uiso 1 calc R
C7 C 0.90080(15) -0.0522(4) 0.8623(3) 0.0269(13) Uani 1 d .
H7 H 0.9235 -0.0249 0.8441 0.032 Uiso 1 calc R
C8 C 0.88801(16) -0.1464(4) 0.8153(3) 0.0366(14) Uani 1 d .
H8A H 0.8799 -0.1239 0.7644 0.044 Uiso 1 calc R
H8B H 0.8661 -0.1792 0.8324 0.044 Uiso 1 calc R
C9 C 0.91991(18) -0.2256(5) 0.8186(4) 0.0469(17) Uani 1 d .
H9A H 0.9103 -0.2880 0.7905 0.056 Uiso 1 calc R
H9B H 0.9404 -0.1955 0.7956 0.056 Uiso 1 calc R
C10 C 0.93577(19) -0.2572(5) 0.8956(4) 0.0508(18) Uani 1 d .
H10A H 0.9165 -0.2970 0.9162 0.061 Uiso 1 calc R
H10B H 0.9579 -0.3031 0.8952 0.061 Uiso 1 calc R
C11 C 0.94744(19) -0.1648(5) 0.9423(4) 0.0497(18) Uani 1 d .
H11A H 0.9690 -0.1300 0.9254 0.060 Uiso 1 calc R
H11B H 0.9559 -0.1879 0.9930 0.060 Uiso 1 calc R
C12 C 0.91492(17) -0.0876(5) 0.9402(3) 0.0380(15) Uani 1 d .
H12A H 0.8940 -0.1208 0.9602 0.046 Uiso 1 calc R
H12B H 0.9236 -0.0267 0.9708 0.046 Uiso 1 calc R
C13 C 0.82074(14) 0.0120(4) 0.8775(3) 0.0240(12) Uani 1 d .
H13 H 0.8047 0.0758 0.8735 0.029 Uiso 1 calc R
C14 C 0.79817(15) -0.0646(4) 0.8260(3) 0.0298(13) Uani 1 d .
H14A H 0.8105 -0.1335 0.8314 0.036 Uiso 1 calc R
H14B H 0.7975 -0.0412 0.7753 0.036 Uiso 1 calc R
C15 C 0.75812(15) -0.0737(5) 0.8417(3) 0.0326(13) Uani 1 d .
H15A H 0.7450 -0.0063 0.8316 0.039 Uiso 1 calc R
H15B H 0.7442 -0.1265 0.8091 0.039 Uiso 1 calc R
C16 C 0.75791(15) -0.1042(4) 0.9199(3) 0.0322(14) Uani 1 d .
H16A H 0.7317 -0.1031 0.9297 0.039 Uiso 1 calc R
H16B H 0.7677 -0.1759 0.9280 0.039 Uiso 1 calc R
C17 C 0.78172(15) -0.0317(5) 0.9714(3) 0.0343(14) Uani 1 d .
H17A H 0.7826 -0.0568 1.0218 0.041 Uiso 1 calc R
H17B H 0.7700 0.0381 0.9678 0.041 Uiso 1 calc R
C18 C 0.82198(15) -0.0237(4) 0.9550(3) 0.0298(13) Uani 1 d .
H18A H 0.8367 0.0264 0.9888 0.036 Uiso 1 calc R
H18B H 0.8345 -0.0923 0.9621 0.036 Uiso 1 calc R
C19 C 0.84551(14) 0.4598(4) 0.9471(3) 0.0250(12) Uani 1 d .
H19 H 0.8602 0.4717 0.9068 0.030 Uiso 1 calc R
C20 C 0.80687(16) 0.4229(4) 0.9099(3) 0.0329(13) Uani 1 d .
H20A H 0.7900 0.4150 0.9464 0.039 Uiso 1 calc R
H20B H 0.8094 0.3541 0.8874 0.039 Uiso 1 calc R
C21 C 0.78954(17) 0.4997(5) 0.8517(3) 0.0368(15) Uani 1 d .
H21A H 0.8046 0.4996 0.8118 0.044 Uiso 1 calc R
H21B H 0.7636 0.4767 0.8314 0.044 Uiso 1 calc R
C22 C 0.78796(16) 0.6084(5) 0.8804(3) 0.0370(15) Uani 1 d .
H22A H 0.7692 0.6117 0.9136 0.044 Uiso 1 calc R
H22B H 0.7798 0.6566 0.8395 0.044 Uiso 1 calc R
C23 C 0.82594(16) 0.6422(4) 0.9206(3) 0.0359(14) Uani 1 d .
H23A H 0.8235 0.7118 0.9419 0.043 Uiso 1 calc R
H23B H 0.8438 0.6480 0.8857 0.043 Uiso 1 calc R
C24 C 0.84171(17) 0.5674(4) 0.9802(3) 0.0341(14) Uani 1 d .
H24A H 0.8247 0.5636 1.0167 0.041 Uiso 1 calc R
H24B H 0.8667 0.5918 1.0048 0.041 Uiso 1 calc R
C25 C 0.90952(15) 0.4346(4) 1.0649(3) 0.0286(13) Uani 1 d .
H25 H 0.8960 0.4863 1.0913 0.034 Uiso 1 calc R
C26 C 0.93554(15) 0.4972(4) 1.0240(3) 0.0336(14) Uani 1 d .
H26A H 0.9509 0.4494 0.9992 0.040 Uiso 1 calc R
H26B H 0.9202 0.5411 0.9867 0.040 Uiso 1 calc R
C27 C 0.96132(17) 0.5653(5) 1.0772(4) 0.0477(17) Uani 1 d .
H27A H 0.9784 0.6050 1.0508 0.057 Uiso 1 calc R
H27B H 0.9459 0.6156 1.0998 0.057 Uiso 1 calc R
C28 C 0.98428(18) 0.5013(6) 1.1352(4) 0.057(2) Uani 1 d .
H28A H 0.9994 0.5479 1.1710 0.068 Uiso 1 calc R
H28B H 1.0020 0.4575 1.1132 0.068 Uiso 1 calc R
C29 C 0.95997(19) 0.4333(6) 1.1733(4) 0.0560(19) Uani 1 d .
H29A H 0.9764 0.3875 1.2075 0.067 Uiso 1 calc R
H29B H 0.9454 0.4776 1.2021 0.067 Uiso 1 calc R
C30 C 0.93309(15) 0.3678(5) 1.1230(3) 0.0350(14) Uani 1 d .
H30A H 0.9162 0.3302 1.1510 0.042 Uiso 1 calc R
H30B H 0.9474 0.3156 1.0995 0.042 Uiso 1 calc R
C31 C 0.84422(14) 0.3095(4) 1.0743(3) 0.0255(12) Uani 1 d .
H31 H 0.8620 0.2636 1.1069 0.031 Uiso 1 calc R
C32 C 0.81053(16) 0.2399(4) 1.0457(3) 0.0341(14) Uani 1 d .
H32A H 0.7901 0.2823 1.0178 0.041 Uiso 1 calc R
H32B H 0.8182 0.1869 1.0127 0.041 Uiso 1 calc R
C33 C 0.79594(17) 0.1864(4) 1.1086(3) 0.0374(15) Uani 1 d .
H33A H 0.7738 0.1428 1.0892 0.045 Uiso 1 calc R
H33B H 0.8159 0.1404 1.1344 0.045 Uiso 1 calc R
C34 C 0.78476(17) 0.2646(4) 1.1610(3) 0.0392(16) Uani 1 d .
H34A H 0.7626 0.3044 1.1369 0.047 Uiso 1 calc R
H34B H 0.7774 0.2278 1.2031 0.047 Uiso 1 calc R
C35 C 0.81640(18) 0.3384(5) 1.1873(3) 0.0413(16) Uani 1 d .
H35A H 0.8371 0.2999 1.2176 0.050 Uiso 1 calc R
H35B H 0.8073 0.3922 1.2181 0.050 Uiso 1 calc R
C36 C 0.83173(17) 0.3912(4) 1.1247(3) 0.0342(14) Uani 1 d .
H36A H 0.8119 0.4356 1.0970 0.041 Uiso 1 calc R
H36B H 0.8534 0.4359 1.1444 0.041 Uiso 1 calc R
C37 C 0.94910(15) 0.2631(4) 0.9450(3) 0.0349(15) Uani 1 d .
H37A H 0.9517 0.3260 0.9217 0.042 Uiso 1 d .
H37B H 0.9624 0.2614 0.9935 0.042 Uiso 1 d .
C38 C 0.94562(15) 0.1708(5) 0.9043(3) 0.0358(15) Uani 1 d .
H38A H 0.9539 0.1003 0.9231 0.043 Uiso 1 d .
H38B H 0.9449 0.1772 0.8483 0.043 Uiso 1 d .
C39 C 0.0086(3) 0.8948(7) 0.2816(5) 0.087(3) Uiso 1 d .
H39 H 0.0123 0.8213 0.3054 0.105 Uiso 0.50 d P
C40 C 0.0187(3) 0.9810(8) 0.3188(6) 0.092(3) Uiso 1 d .
H40 H 0.0318 0.9779 0.3673 0.110 Uiso 1 calc R
C41 C 0.0097(3) 1.0752(8) 0.2852(5) 0.090(3) Uiso 1 d .
H41 H 0.0166 1.1386 0.3099 0.108 Uiso 1 calc R
C42 C 0.0146(6) 0.7849(17) 0.2986(10) 0.106(6) Uiso 0.50 d P
H42A H 0.0107 0.7720 0.3486 0.159 Uiso 0.50 calc PR
H42B H 0.0405 0.7657 0.2937 0.159 Uiso 0.50 calc PR
H42C H -0.0033 0.7433 0.2651 0.159 Uiso 0.50 calc PR
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
N1 Re1 F1 175.19(17) . .
N1 Re1 C37 96.8(2) . .
F1 Re1 C37 81.17(17) . .
N1 Re1 C38 96.8(2) . .
F1 Re1 C38 84.12(17) . .
C37 Re1 C38 36.9(2) . .
N1 Re1 P1 93.94(15) . .
F1 Re1 P1 90.85(9) . .
C37 Re1 P1 120.66(15) . .
C38 Re1 P1 83.98(16) . .
N1 Re1 P2 87.50(15) . .
F1 Re1 P2 88.24(8) . .
C37 Re1 P2 91.96(15) . .
C38 Re1 P2 128.81(16) . .
P1 Re1 P2 146.83(4) . .
N1 Re1 H43 104.24 . .
F1 Re1 H43 76.63 . .
C37 Re1 H43 153.62 . .
C38 Re1 H43 150.36 . .
P1 Re1 H43 74.11 . .
P2 Re1 H43 73.44 . .
C1 P1 C7 103.8(2) . .
C1 P1 C13 101.5(2) . .
C7 P1 C13 109.5(2) . .
C1 P1 Re1 115.83(18) . .
C7 P1 Re1 115.01(19) . .
C13 P1 Re1 110.11(17) . .
C25 P2 C19 104.1(2) . .
C25 P2 C31 100.8(2) . .
C19 P2 C31 110.7(2) . .
C25 P2 Re1 120.30(18) . .
C19 P2 Re1 112.26(17) . .
C31 P2 Re1 108.01(17) . .
F2 B1 F4 113.3(6) . .
F2 B1 F3 111.7(6) . .
F4 B1 F3 111.8(6) . .
F2 B1 F1 108.4(5) . .
F4 B1 F1 106.3(5) . .
F3 B1 F1 104.8(6) . .
B1 F1 Re1 152.3(4) . .
O1 N1 Re1 175.6(4) . .
C6 C1 C2 111.4(4) . .
C6 C1 P1 113.6(4) . .
C2 C1 P1 112.0(3) . .
C6 C1 H1 106.4 . .
C2 C1 H1 106.4 . .
P1 C1 H1 106.4 . .
C3 C2 C1 110.8(4) . .
C3 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C2 C3 C4 111.1(5) . .
C2 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
C2 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
C5 C4 C3 110.0(5) . .
C5 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
C5 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C4 C5 C6 111.9(5) . .
C4 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
C4 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C5 C6 C1 110.8(5) . .
C5 C6 H6A 109.5 . .
C1 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C8 C7 C12 109.3(5) . .
C8 C7 P1 116.6(4) . .
C12 C7 P1 113.2(4) . .
C8 C7 H7 105.6 . .
C12 C7 H7 105.6 . .
P1 C7 H7 105.6 . .
C7 C8 C9 110.8(5) . .
C7 C8 H8A 109.5 . .
C9 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
C10 C9 C8 112.3(5) . .
C10 C9 H9A 109.1 . .
C8 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
C8 C9 H9B 109.1 . .
H9A C9 H9B 107.9 . .
C11 C10 C9 111.5(5) . .
C11 C10 H10A 109.3 . .
C9 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C10 C11 C12 111.3(6) . .
C10 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C7 C12 C11 110.5(5) . .
C7 C12 H12A 109.5 . .
C11 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
C18 C13 C14 109.7(4) . .
C18 C13 P1 114.2(4) . .
C14 C13 P1 118.6(3) . .
C18 C13 H13 104.2 . .
C14 C13 H13 104.2 . .
P1 C13 H13 104.2 . .
C13 C14 C15 110.6(4) . .
C13 C14 H14A 109.5 . .
C15 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C16 C15 C14 111.2(5) . .
C16 C15 H15A 109.4 . .
C14 C15 H15A 109.4 . .
C16 C15 H15B 109.4 . .
C14 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C17 C16 C15 111.3(4) . .
C17 C16 H16A 109.4 . .
C15 C16 H16A 109.4 . .
C17 C16 H16B 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C16 C17 C18 111.8(4) . .
C16 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
C16 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 107.9 . .
C13 C18 C17 109.4(5) . .
C13 C18 H18A 109.8 . .
C17 C18 H18A 109.8 . .
C13 C18 H18B 109.8 . .
C17 C18 H18B 109.8 . .
H18A C18 H18B 108.2 . .
C20 C19 C24 109.3(4) . .
C20 C19 P2 113.5(4) . .
C24 C19 P2 117.6(4) . .
C20 C19 H19 105.0 . .
C24 C19 H19 105.0 . .
P2 C19 H19 105.0 . .
C19 C20 C21 110.9(5) . .
C19 C20 H20A 109.5 . .
C21 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 108.0 . .
C22 C21 C20 112.7(5) . .
C22 C21 H21A 109.1 . .
C20 C21 H21A 109.1 . .
C22 C21 H21B 109.1 . .
C20 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
C21 C22 C23 111.2(5) . .
C21 C22 H22A 109.4 . .
C23 C22 H22A 109.4 . .
C21 C22 H22B 109.4 . .
C23 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C22 C23 C24 112.4(5) . .
C22 C23 H23A 109.1 . .
C24 C23 H23A 109.1 . .
C22 C23 H23B 109.1 . .
C24 C23 H23B 109.1 . .
H23A C23 H23B 107.9 . .
C23 C24 C19 109.1(5) . .
C23 C24 H24A 109.9 . .
C19 C24 H24A 109.9 . .
C23 C24 H24B 109.9 . .
C19 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
C30 C25 C26 109.8(4) . .
C30 C25 P2 112.9(4) . .
C26 C25 P2 114.5(4) . .
C30 C25 H25 106.3 . .
C26 C25 H25 106.3 . .
P2 C25 H25 106.3 . .
C27 C26 C25 109.5(5) . .
C27 C26 H26A 109.8 . .
C25 C26 H26A 109.8 . .
C27 C26 H26B 109.8 . .
C25 C26 H26B 109.8 . .
H26A C26 H26B 108.2 . .
C28 C27 C26 111.1(5) . .
C28 C27 H27A 109.4 . .
C26 C27 H27A 109.4 . .
C28 C27 H27B 109.4 . .
C26 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
C27 C28 C29 111.8(5) . .
C27 C28 H28A 109.3 . .
C29 C28 H28A 109.3 . .
C27 C28 H28B 109.3 . .
C29 C28 H28B 109.3 . .
H28A C28 H28B 107.9 . .
C30 C29 C28 113.5(6) . .
C30 C29 H29A 108.9 . .
C28 C29 H29A 108.9 . .
C30 C29 H29B 108.9 . .
C28 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
C29 C30 C25 110.7(5) . .
C29 C30 H30A 109.5 . .
C25 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
C36 C31 C32 108.8(4) . .
C36 C31 P2 115.6(4) . .
C32 C31 P2 116.8(4) . .
C36 C31 H31 104.8 . .
C32 C31 H31 104.8 . .
P2 C31 H31 104.8 . .
C33 C32 C31 110.4(5) . .
C33 C32 H32A 109.6 . .
C31 C32 H32A 109.6 . .
C33 C32 H32B 109.6 . .
C31 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
C34 C33 C32 111.2(5) . .
C34 C33 H33A 109.4 . .
C32 C33 H33A 109.4 . .
C34 C33 H33B 109.4 . .
C32 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C35 C34 C33 111.5(5) . .
C35 C34 H34A 109.3 . .
C33 C34 H34A 109.3 . .
C35 C34 H34B 109.3 . .
C33 C34 H34B 109.3 . .
H34A C34 H34B 108.0 . .
C34 C35 C36 112.4(5) . .
C34 C35 H35A 109.1 . .
C36 C35 H35A 109.1 . .
C34 C35 H35B 109.1 . .
C36 C35 H35B 109.1 . .
H35A C35 H35B 107.9 . .
C31 C36 C35 110.2(5) . .
C31 C36 H36A 109.6 . .
C35 C36 H36A 109.6 . .
C31 C36 H36B 109.6 . .
C35 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
C38 C37 Re1 72.0(3) . .
C38 C37 H37A 119.4 . .
Re1 C37 H37A 113.5 . .
C38 C37 H37B 118.7 . .
Re1 C37 H37B 113.5 . .
H37A C37 H37B 113.0 . .
C37 C38 Re1 71.1(3) . .
C37 C38 H38A 125.7 . .
Re1 C38 H38A 110.0 . .
C37 C38 H38B 117.3 . .
Re1 C38 H38B 111.2 . .
H38A C38 H38B 112.3 . .
C40 C39 C42 132.8(12) . .
C40 C39 H39 122.1(9) . .
C42 C39 H39 12.7(8) . .
C39 C40 C41 118.3(10) . .
C39 C40 H40 120.9 . .
C41 C40 H40 120.9 . .
C40 C41 C41 118.4(6) . 2
C40 C41 H41 120.8 . .
C41 C41 H41 120.8 2 .
C39 C42 H39 27.5(16) . .
C39 C42 H42A 109.5 . .
H39 C42 H42A 82.2 . .
C39 C42 H42B 109.5 . .
H39 C42 H42B 117.6 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H39 C42 H42C 124.1 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 N1 1.704(5) .
Re1 F1 2.177(3) .
Re1 C37 2.215(5) .
Re1 C38 2.227(5) .
Re1 P1 2.4813(14) .
Re1 P2 2.4817(13) .
Re1 H43 1.7726 .
P1 C1 1.856(5) .
P1 C7 1.857(5) .
P1 C13 1.877(5) .
P2 C25 1.853(6) .
P2 C19 1.855(5) .
P2 C31 1.876(5) .
B1 F2 1.344(8) .
B1 F4 1.347(8) .
B1 F3 1.360(9) .
B1 F1 1.485(7) .
N1 O1 1.219(6) .
C1 C6 1.524(7) .
C1 C2 1.531(7) .
C1 H1 1.0000 .
C2 C3 1.525(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.530(8) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.516(9) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.524(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.523(8) .
C7 C12 1.528(8) .
C7 H7 1.0000 .
C8 C9 1.527(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.511(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.493(9) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.529(8) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C18 1.513(7) .
C13 C14 1.515(7) .
C13 H13 1.0000 .
C14 C15 1.520(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.513(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.501(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.530(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.522(7) .
C19 C24 1.531(7) .
C19 H19 1.0000 .
C20 C21 1.523(8) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.503(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.507(8) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.510(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C30 1.527(8) .
C25 C26 1.530(7) .
C25 H25 1.0000 .
C26 C27 1.519(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.494(9) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.497(10) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.492(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C36 1.527(7) .
C31 C32 1.529(7) .
C31 H31 1.0000 .
C32 C33 1.526(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.505(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.499(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.530(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.404(8) .
C37 H37A 0.930 .
C37 H37B 0.952 .
C38 H38A 1.000 .
C38 H38B 1.045 .
C39 C40 1.328(12) .
C39 C42 1.46(2) .
C39 H39 1.044(9) .
C40 C41 1.378(12) .
C40 H40 0.9500 .
C41 C41 1.383(17) 2
C41 H41 0.9500 .
C42 H39 0.50(2) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
