#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:16:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179320 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/17/4321724.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_4321724
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            'C50 H33 B F29 N O4 P Re'
_chemical_formula_weight         1490.75
_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                94.5550(10)
_cell_angle_beta                 109.2490(10)
_cell_angle_gamma                100.4580(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1056(8)
_cell_length_b                   14.2860(8)
_cell_length_c                   14.7448(7)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    193
_cell_volume                     2727.3(3)
_computing_cell_refinement       'SMART 4.210 (Bruker)'
_computing_data_collection       'SMART 4.210 (Bruker)'
_computing_data_reduction        'SMART 4.210 (Bruker)'
_computing_molecular_graphics    'SHELXTL PC 5.03 (Bruker)'
_computing_publication_material  'SHELXTL PC 5.03 (Bruker)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Bruker P4\CCD\PC'
_diffrn_measurement_method       'ω and φ 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10302
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.402
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'irregular slab'
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.114
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         10302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_obs          0.0476
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0759P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1276
_refine_ls_wR_factor_obs         0.1199
_reflns_number_observed          8899
_reflns_number_total             10302
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980912q_2.cif
_cod_data_source_block           ccd31
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0759P)^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^)+(0.0759P)^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               4321724
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 0.00923(2) -0.12813(2) 0.17134(2) 0.03079(9) Uani 1 d . .
P1 P 0.17504(10) -0.08008(10) 0.31692(11) 0.0284(3) Uani 1 d . .
B1 B -0.4365(4) -0.7070(4) 0.2309(4) 0.0258(12) Uani 1 d . .
N1 N -0.0177(4) -0.2874(3) 0.1967(4) 0.0366(11) Uani 1 d . .
O1 O 0.1478(4) -0.1560(4) 0.0476(4) 0.0622(14) Uani 1 d . .
O2 O 0.0139(4) 0.0755(3) 0.1185(4) 0.0598(14) Uani 1 d . .
O3 O -0.1357(4) -0.0753(4) 0.2804(4) 0.0559(12) Uani 1 d . .
O4 O -0.1878(4) -0.1894(4) -0.0134(4) 0.0655(15) Uani 1 d . .
F1 F 0.0179(4) -0.3338(3) 0.0638(3) 0.0653(12) Uani 1 d . .
F2 F -0.0390(4) -0.5198(3) 0.0720(4) 0.087(2) Uani 1 d . .
F3 F -0.1229(4) -0.5728(3) 0.2076(4) 0.083(2) Uani 1 d . .
F4 F -0.1291(4) -0.4314(4) 0.3408(4) 0.0745(14) Uani 1 d . .
F5 F -0.0549(3) -0.2511(3) 0.3314(3) 0.0640(11) Uani 1 d . .
F6 F -0.5197(6) -0.7193(6) 0.5505(4) 0.133(3) Uani 1 d . .
F7 F -0.5688(7) -0.5895(4) 0.5532(4) 0.132(3) Uani 1 d . .
F8 F -0.6722(5) -0.7161(5) 0.5161(4) 0.120(2) Uani 1 d . .
F9 F -0.7900(3) -0.6099(3) 0.0871(3) 0.0499(9) Uani 1 d . .
F10 F -0.8738(3) -0.6908(5) 0.1619(4) 0.095(2) Uani 1 d . .
F11 F -0.8111(4) -0.5403(4) 0.2099(4) 0.101(2) Uani 1 d . .
F12 F -0.3426(4) -1.0334(4) 0.3206(5) 0.100(2) Uani 1 d . .
F13 F -0.4506(6) -1.1447(3) 0.2263(4) 0.122(3) Uani 1 d . .
F14 F -0.4811(6) -1.0739(6) 0.3386(6) 0.156(4) Uani 1 d . .
F15 F -0.7683(3) -0.9979(3) -0.0321(3) 0.0530(10) Uani 1 d . .
F16 F -0.6713(3) -1.0734(3) -0.0791(3) 0.0617(11) Uani 1 d . .
F17 F -0.6698(3) -0.9268(3) -0.1000(3) 0.0629(12) Uani 1 d . .
F18 F -0.3562(5) -0.7356(4) -0.0918(4) 0.111(2) Uani 1 d . .
F19 F -0.2262(4) -0.6215(6) -0.0451(5) 0.133(3) Uani 1 d . .
F20 F -0.3582(6) -0.6045(6) -0.1410(4) 0.126(3) Uani 1 d . .
F21 F -0.2736(5) -0.3267(4) 0.1887(9) 0.251(7) Uani 1 d . .
F22 F -0.4192(8) -0.3453(4) 0.1774(9) 0.183(5) Uani 1 d . .
F23 F -0.3876(8) -0.3264(4) 0.0667(7) 0.184(5) Uani 1 d . .
F24 F -0.1076(3) -0.8560(3) 0.3085(4) 0.0668(12) Uani 1 d . .
F25 F 0.0128(3) -0.7600(3) 0.4228(4) 0.081(2) Uani 1 d . .
F26 F -0.0316(5) -0.7233(4) 0.2811(5) 0.102(2) Uani 1 d . .
F27 F -0.1784(5) -0.4433(4) 0.5313(4) 0.098(2) Uani 1 d . .
F28 F -0.0561(5) -0.4961(5) 0.5946(5) 0.130(3) Uani 1 d . .
F29 F -0.1950(10) -0.5513(6) 0.6109(6) 0.266(8) Uani 1 d . .
C1 C 0.0973(5) -0.1492(4) 0.0927(5) 0.0424(14) Uani 1 d . .
C2 C 0.0157(5) 0.0003(5) 0.1403(5) 0.0419(14) Uani 1 d . .
C3 C -0.0811(4) -0.0970(4) 0.2444(5) 0.0405(14) Uani 1 d . .
C4 C -0.1165(5) -0.1697(4) 0.0538(5) 0.046(2) Uani 1 d . .
C5 C 0.1692(5) -0.0129(4) 0.4266(4) 0.0380(13) Uani 1 d . .
H5 H 0.2397(5) 0.0053(4) 0.4736(4) 0.046 Uiso 1 calc R .
C6 C 0.1337(5) 0.0808(5) 0.4057(5) 0.052(2) Uani 1 d . .
H6A H 0.1756(5) 0.1173(5) 0.3753(5) 0.078 Uiso 1 calc R .
H6B H 0.1402(5) 0.1178(5) 0.4655(5) 0.078 Uiso 1 calc R .
H6C H 0.0631(5) 0.0661(5) 0.3631(5) 0.078 Uiso 1 calc R .
C7 C 0.1043(5) -0.0732(5) 0.4751(5) 0.050(2) Uani 1 d . .
H7A H 0.1280(5) -0.1314(5) 0.4874(5) 0.075 Uiso 1 calc R .
H7B H 0.0335(5) -0.0889(5) 0.4329(5) 0.075 Uiso 1 calc R .
H7C H 0.1106(5) -0.0371(5) 0.5353(5) 0.075 Uiso 1 calc R .
C8 C 0.2854(4) -0.0049(4) 0.2937(4) 0.0342(12) Uani 1 d . .
H8 H 0.3152(4) -0.0498(4) 0.2637(4) 0.041 Uiso 1 calc R .
C9 C 0.3724(5) 0.0499(5) 0.3860(5) 0.048(2) Uani 1 d . .
H9A H 0.3917(5) 0.0061(5) 0.4314(5) 0.073 Uiso 1 calc R .
H9B H 0.3491(5) 0.0997(5) 0.4147(5) 0.073 Uiso 1 calc R .
H9C H 0.4307(5) 0.0781(5) 0.3698(5) 0.073 Uiso 1 calc R .
C10 C 0.2549(5) 0.0661(4) 0.2213(5) 0.0447(15) Uani 1 d . .
H10A H 0.2005(5) 0.0322(4) 0.1633(5) 0.067 Uiso 1 calc R .
H10B H 0.3134(5) 0.0942(4) 0.2054(5) 0.067 Uiso 1 calc R .
H10C H 0.2318(5) 0.1159(4) 0.2503(5) 0.067 Uiso 1 calc R .
C11 C 0.2210(4) -0.1884(4) 0.3583(4) 0.0345(12) Uani 1 d . .
H11 H 0.1622(4) -0.2309(4) 0.3661(4) 0.041 Uiso 1 calc R .
C12 C 0.2491(5) -0.2460(4) 0.2815(5) 0.0440(15) Uani 1 d . .
H12A H 0.1944(5) -0.2558(4) 0.2198(5) 0.066 Uiso 1 calc R .
H12B H 0.2590(5) -0.3072(4) 0.3006(5) 0.066 Uiso 1 calc R .
H12C H 0.3115(5) -0.2107(4) 0.2764(5) 0.066 Uiso 1 calc R .
C13 C 0.3093(5) -0.1736(5) 0.4563(5) 0.053(2) Uani 1 d . .
H13A H 0.2927(5) -0.1379(5) 0.5048(5) 0.080 Uiso 1 calc R .
H13B H 0.3714(5) -0.1386(5) 0.4507(5) 0.080 Uiso 1 calc R .
H13C H 0.3189(5) -0.2351(5) 0.4748(5) 0.080 Uiso 1 calc R .
C14 C -0.0159(5) -0.3583(4) 0.1338(5) 0.0436(15) Uani 1 d . .
C15 C -0.0485(6) -0.4552(5) 0.1356(6) 0.058(2) Uani 1 d . .
C16 C -0.0893(5) -0.4815(5) 0.2043(6) 0.059(2) Uani 1 d . .
C17 C -0.0911(5) -0.4104(5) 0.2714(6) 0.054(2) Uani 1 d . .
C18 C -0.0538(5) -0.3161(5) 0.2651(5) 0.0422(14) Uani 1 d . .
C19 C -0.5246(4) -0.6803(4) 0.2723(4) 0.0308(12) Uani 1 d . .
C20 C -0.5201(4) -0.6884(4) 0.3671(4) 0.0324(12) Uani 1 d . .
H20 H -0.4630(4) -0.7056(4) 0.4097(4) 0.039 Uiso 1 calc R .
C21 C -0.5982(5) -0.6717(5) 0.4004(5) 0.0421(14) Uani 1 d . .
C22 C -0.6859(5) -0.6498(5) 0.3382(5) 0.045(2) Uani 1 d . .
H22 H -0.7386(5) -0.6398(5) 0.3599(5) 0.054 Uiso 1 calc R .
C23 C -0.6941(5) -0.6430(4) 0.2425(4) 0.0379(13) Uani 1 d . .
C24 C -0.6137(4) -0.6569(4) 0.2119(4) 0.0347(12) Uani 1 d . .
H24 H -0.6196(4) -0.6503(4) 0.1481(4) 0.042 Uiso 1 calc R .
C25 C -0.4786(4) -0.8220(4) 0.1860(4) 0.0283(11) Uani 1 d . .
C26 C -0.4460(4) -0.8925(4) 0.2426(4) 0.0304(11) Uani 1 d . .
H26 H -0.3976(4) -0.8727(4) 0.3049(4) 0.036 Uiso 1 calc R .
C27 C -0.4829(4) -0.9903(4) 0.2097(4) 0.0310(12) Uani 1 d . .
C28 C -0.5569(4) -1.0226(4) 0.1178(4) 0.0329(12) Uani 1 d . .
H28 H -0.5824(4) -1.0881(4) 0.0952(4) 0.040 Uiso 1 calc R .
C29 C -0.5920(4) -0.9545(4) 0.0605(4) 0.0303(12) Uani 1 d . .
C30 C -0.5529(4) -0.8570(4) 0.0941(4) 0.0267(11) Uani 1 d . .
H30 H -0.5771(4) -0.8131(4) 0.0538(4) 0.032 Uiso 1 calc R .
C31 C -0.4156(4) -0.6373(4) 0.1527(4) 0.0285(11) Uani 1 d . .
C32 C -0.3874(4) -0.6703(4) 0.0756(4) 0.0310(12) Uani 1 d . .
H32 H -0.3922(4) -0.7359(4) 0.0612(4) 0.037 Uiso 1 calc R .
C33 C -0.3525(4) -0.6081(4) 0.0197(4) 0.0372(13) Uani 1 d . .
C34 C -0.3439(4) -0.5100(4) 0.0388(4) 0.0386(13) Uani 1 d . .
H34 H -0.3205(4) -0.4683(4) 0.0015(4) 0.046 Uiso 1 calc R .
C35 C -0.3713(4) -0.4758(4) 0.1152(5) 0.0381(13) Uani 1 d . .
C36 C -0.4068(4) -0.5379(4) 0.1703(4) 0.0319(12) Uani 1 d . .
H36 H -0.4253(4) -0.5127(4) 0.2205(4) 0.038 Uiso 1 calc R .
C37 C -0.3213(4) -0.6871(4) 0.3138(4) 0.0271(11) Uani 1 d . .
C38 C -0.2469(4) -0.7330(4) 0.2991(4) 0.0316(12) Uani 1 d . .
H38 H -0.2652(4) -0.7779(4) 0.2436(4) 0.038 Uiso 1 calc R .
C39 C -0.1459(4) -0.7134(4) 0.3653(5) 0.0366(13) Uani 1 d . .
C40 C -0.1153(5) -0.6465(4) 0.4467(5) 0.0403(14) Uani 1 d . .
H40 H -0.0483(5) -0.6343(4) 0.4910(5) 0.048 Uiso 1 calc R .
C41 C -0.1859(4) -0.5975(4) 0.4616(4) 0.0362(13) Uani 1 d . .
C42 C -0.2872(4) -0.6174(4) 0.3948(4) 0.0316(12) Uani 1 d . .
H42 H -0.3330(4) -0.5824(4) 0.4055(4) 0.038 Uiso 1 calc R .
C21A C -0.5861(6) -0.6731(6) 0.5048(5) 0.054(2) Uani 1 d . .
C23A C -0.7920(5) -0.6217(6) 0.1746(5) 0.052(2) Uani 1 d . .
C27A C -0.4417(5) -1.0609(4) 0.2729(5) 0.0389(14) Uani 1 d . .
C29A C -0.6734(4) -0.9874(4) -0.0366(4) 0.0367(13) Uani 1 d . .
C33A C -0.3226(6) -0.6465(5) -0.0622(5) 0.053(2) Uani 1 d . .
C35A C -0.3566(6) -0.3692(5) 0.1399(6) 0.052(2) Uani 1 d . .
C39A C -0.0688(5) -0.7624(5) 0.3421(6) 0.050(2) Uani 1 d . .
C41A C -0.1579(6) -0.5256(5) 0.5490(5) 0.055(2) 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'
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'
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'
B B 0.0013 0.0007 '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
C2 Re1 C4 87.6(3) . . ?
C2 Re1 C1 89.1(3) . . ?
C4 Re1 C1 90.6(3) . . ?
C2 Re1 C3 86.2(3) . . ?
C4 Re1 C3 87.8(3) . . ?
C1 Re1 C3 175.0(2) . . ?
C2 Re1 N1 173.5(2) . . ?
C4 Re1 N1 86.1(2) . . ?
C1 Re1 N1 92.8(2) . . ?
C3 Re1 N1 91.8(2) . . ?
C2 Re1 P1 93.5(2) . . ?
C4 Re1 P1 176.9(2) . . ?
C1 Re1 P1 86.5(2) . . ?
C3 Re1 P1 95.2(2) . . ?
N1 Re1 P1 92.79(12) . . ?
C5 P1 C11 104.6(3) . . ?
C5 P1 C8 104.3(3) . . ?
C11 P1 C8 104.8(3) . . ?
C5 P1 Re1 116.7(2) . . ?
C11 P1 Re1 110.4(2) . . ?
C8 P1 Re1 114.8(2) . . ?
C37 B1 C19 113.9(4) . . ?
C37 B1 C25 110.9(4) . . ?
C19 B1 C25 104.4(4) . . ?
C37 B1 C31 101.3(4) . . ?
C19 B1 C31 112.4(4) . . ?
C25 B1 C31 114.3(4) . . ?
C14 N1 C18 114.7(5) . . ?
C14 N1 Re1 122.1(4) . . ?
C18 N1 Re1 122.2(4) . . ?
O1 C1 Re1 176.3(5) . . ?
O2 C2 Re1 176.2(5) . . ?
O3 C3 Re1 174.6(6) . . ?
O4 C4 Re1 177.1(6) . . ?
C7 C5 C6 111.1(5) . . ?
C7 C5 P1 113.2(4) . . ?
C6 C5 P1 111.7(4) . . ?
C9 C8 C10 109.0(5) . . ?
C9 C8 P1 114.0(4) . . ?
C10 C8 P1 114.6(4) . . ?
C13 C11 C12 108.6(5) . . ?
C13 C11 P1 117.1(4) . . ?
C12 C11 P1 112.8(4) . . ?
F1 C14 N1 117.1(5) . . ?
F1 C14 C15 118.1(6) . . ?
N1 C14 C15 124.8(7) . . ?
F2 C15 C16 121.7(7) . . ?
F2 C15 C14 119.7(7) . . ?
C16 C15 C14 118.6(7) . . ?
F3 C16 C15 120.7(8) . . ?
F3 C16 C17 121.1(8) . . ?
C15 C16 C17 118.2(6) . . ?
F4 C17 C16 121.1(7) . . ?
F4 C17 C18 120.3(7) . . ?
C16 C17 C18 118.6(7) . . ?
F5 C18 N1 118.4(6) . . ?
F5 C18 C17 116.6(6) . . ?
N1 C18 C17 125.0(7) . . ?
C20 C19 C24 115.6(5) . . ?
C20 C19 B1 122.3(5) . . ?
C24 C19 B1 121.8(5) . . ?
C19 C20 C21 122.3(6) . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 C21A 119.1(6) . . ?
C20 C21 C21A 120.4(6) . . ?
C21 C22 C23 118.9(6) . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 C23A 118.2(5) . . ?
C24 C23 C23A 122.2(6) . . ?
C23 C24 C19 123.1(6) . . ?
C30 C25 C26 115.4(5) . . ?
C30 C25 B1 123.8(5) . . ?
C26 C25 B1 120.7(5) . . ?
C27 C26 C25 122.8(5) . . ?
C26 C27 C28 120.2(5) . . ?
C26 C27 C27A 119.6(5) . . ?
C28 C27 C27A 120.2(5) . . ?
C27 C28 C29 118.3(5) . . ?
C30 C29 C28 120.6(5) . . ?
C30 C29 C29A 120.2(5) . . ?
C28 C29 C29A 119.2(5) . . ?
C29 C30 C25 122.6(5) . . ?
C32 C31 C36 116.0(5) . . ?
C32 C31 B1 122.1(5) . . ?
C36 C31 B1 121.0(5) . . ?
C33 C32 C31 122.1(5) . . ?
C34 C33 C32 120.9(6) . . ?
C34 C33 C33A 118.7(5) . . ?
C32 C33 C33A 120.4(5) . . ?
C33 C34 C35 117.9(5) . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 C35A 120.6(6) . . ?
C34 C35 C35A 118.2(6) . . ?
C35 C36 C31 122.0(5) . . ?
C42 C37 C38 115.8(5) . . ?
C42 C37 B1 123.5(5) . . ?
C38 C37 B1 120.3(5) . . ?
C37 C38 C39 122.0(5) . . ?
C40 C39 C38 120.9(5) . . ?
C40 C39 C39A 120.1(6) . . ?
C38 C39 C39A 118.9(6) . . ?
C39 C40 C41 118.5(5) . . ?
C40 C41 C42 120.3(5) . . ?
C40 C41 C41A 121.0(6) . . ?
C42 C41 C41A 118.7(6) . . ?
C37 C42 C41 122.4(5) . . ?
F7 C21A F6 109.7(8) . . ?
F7 C21A F8 101.2(7) . . ?
F6 C21A F8 103.6(7) . . ?
F7 C21A C21 113.8(6) . . ?
F6 C21A C21 114.8(6) . . ?
F8 C21A C21 112.5(7) . . ?
F9 C23A F10 106.7(6) . . ?
F9 C23A F11 105.9(6) . . ?
F10 C23A F11 106.3(6) . . ?
F9 C23A C23 113.9(5) . . ?
F10 C23A C23 112.1(6) . . ?
F11 C23A C23 111.3(6) . . ?
F14 C27A F13 107.7(7) . . ?
F14 C27A F12 104.6(7) . . ?
F13 C27A F12 103.0(6) . . ?
F14 C27A C27 113.6(5) . . ?
F13 C27A C27 114.4(6) . . ?
F12 C27A C27 112.6(5) . . ?
F17 C29A F16 106.2(5) . . ?
F17 C29A F15 105.5(5) . . ?
F16 C29A F15 105.1(5) . . ?
F17 C29A C29 113.6(5) . . ?
F16 C29A C29 113.7(5) . . ?
F15 C29A C29 111.9(5) . . ?
F18 C33A F19 111.5(8) . . ?
F18 C33A F20 104.8(7) . . ?
F19 C33A F20 99.9(7) . . ?
F18 C33A C33 115.2(5) . . ?
F19 C33A C33 112.5(6) . . ?
F20 C33A C33 111.5(7) . . ?
F21 C35A F22 107.8(10) . . ?
F21 C35A F23 108.1(9) . . ?
F22 C35A F23 93.9(8) . . ?
F21 C35A C35 116.7(6) . . ?
F22 C35A C35 113.6(6) . . ?
F23 C35A C35 114.3(7) . . ?
F26 C39A F24 108.7(7) . . ?
F26 C39A F25 106.0(6) . . ?
F24 C39A F25 104.5(5) . . ?
F26 C39A C39 113.8(5) . . ?
F24 C39A C39 112.1(5) . . ?
F25 C39A C39 111.1(6) . . ?
F29 C41A F27 107.3(9) . . ?
F29 C41A F28 106.9(9) . . ?
F27 C41A F28 98.2(6) . . ?
F29 C41A C41 115.2(6) . . ?
F27 C41A C41 114.4(6) . . ?
F28 C41A C41 113.1(7) . . ?
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 C2 1.919(6) . ?
Re1 C4 1.982(7) . ?
Re1 C1 2.002(7) . ?
Re1 C3 2.004(7) . ?
Re1 N1 2.319(5) . ?
Re1 P1 2.5342(14) . ?
P1 C5 1.847(6) . ?
P1 C11 1.855(5) . ?
P1 C8 1.870(5) . ?
B1 C37 1.638(8) . ?
B1 C19 1.643(8) . ?
B1 C25 1.644(7) . ?
B1 C31 1.646(8) . ?
N1 C14 1.327(8) . ?
N1 C18 1.332(8) . ?
O1 C1 1.134(8) . ?
O2 C2 1.149(7) . ?
O3 C3 1.140(8) . ?
O4 C4 1.126(8) . ?
F1 C14 1.318(8) . ?
F2 C15 1.319(9) . ?
F3 C16 1.316(8) . ?
F4 C17 1.333(8) . ?
F5 C18 1.299(8) . ?
F6 C21A 1.283(9) . ?
F7 C21A 1.280(9) . ?
F8 C21A 1.326(9) . ?
F9 C23A 1.323(8) . ?
F10 C23A 1.325(9) . ?
F11 C23A 1.344(8) . ?
F12 C27A 1.308(7) . ?
F13 C27A 1.296(8) . ?
F14 C27A 1.275(8) . ?
F15 C29A 1.345(7) . ?
F16 C29A 1.343(7) . ?
F17 C29A 1.330(7) . ?
F18 C33A 1.262(8) . ?
F19 C33A 1.274(8) . ?
F20 C33A 1.340(9) . ?
F21 C35A 1.172(8) . ?
F22 C35A 1.267(10) . ?
F23 C35A 1.272(10) . ?
F24 C39A 1.335(7) . ?
F25 C39A 1.348(8) . ?
F26 C39A 1.297(8) . ?
F27 C41A 1.287(8) . ?
F28 C41A 1.338(9) . ?
F29 C41A 1.241(10) . ?
C5 C7 1.529(9) . ?
C5 C6 1.531(9) . ?
C8 C9 1.534(8) . ?
C8 C10 1.541(8) . ?
C11 C13 1.534(8) . ?
C11 C12 1.543(8) . ?
C14 C15 1.382(9) . ?
C15 C16 1.365(11) . ?
C16 C17 1.369(11) . ?
C17 C18 1.376(9) . ?
C19 C20 1.394(8) . ?
C19 C24 1.396(8) . ?
C20 C21 1.395(8) . ?
C21 C22 1.381(9) . ?
C21 C21A 1.494(10) . ?
C22 C23 1.390(9) . ?
C23 C24 1.390(8) . ?
C23 C23A 1.514(9) . ?
C25 C30 1.397(7) . ?
C25 C26 1.403(7) . ?
C26 C27 1.386(7) . ?
C27 C28 1.390(8) . ?
C27 C27A 1.493(8) . ?
C28 C29 1.391(8) . ?
C29 C30 1.387(7) . ?
C29 C29A 1.484(8) . ?
C31 C32 1.397(7) . ?
C31 C36 1.398(7) . ?
C32 C33 1.391(8) . ?
C33 C34 1.382(8) . ?
C33 C33A 1.501(9) . ?
C34 C35 1.388(9) . ?
C35 C36 1.385(8) . ?
C35 C35A 1.497(8) . ?
C37 C42 1.381(7) . ?
C37 C38 1.397(7) . ?
C38 C39 1.399(8) . ?
C39 C40 1.366(8) . ?
C39 C39A 1.507(8) . ?
C40 C41 1.381(8) . ?
C41 C42 1.404(8) . ?
C41 C41A 1.476(9) . ?
