#------------------------------------------------------------------------------
#$Date: 2023-03-09 01:57:40 +0200 (Thu, 09 Mar 2023) $
#$Revision: 281755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712555.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_7712555
loop_
_publ_author_name
'Claude, Guilhem'
'Kulitzki, Erika'
'Hagenbach, Adelheid'
'Roca Jungfer, Maximilian'
'Figueroa, Joshua S.'
'Abram, Ulrich'
_publ_section_title
;
 Phenylimido Complexes of Rhenium: Fluorine Substituents Provide
 Protection, Reactivity and Solubility
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00446E
_journal_year                    2023
_chemical_formula_moiety         'C31 H24 Cl3 F N2 P Re'
_chemical_formula_sum            'C31 H24 Cl3 F N2 P Re'
_chemical_formula_weight         767.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-17 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.880(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4219(9)
_cell_length_b                   11.5944(8)
_cell_length_c                   20.6804(16)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.71
_cell_volume                     2850.2(4)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49900
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.137
_diffrn_reflns_theta_min         2.264
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.632
_exptl_absorpt_correction_T_max  0.2612
_exptl_absorpt_correction_T_min  0.2051
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0832 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.7852.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.529
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0268
_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/[σ²(Fo²)+(0.0115P)²+12.0994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5934
_reflns_number_total             6252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00446e2.cif
_cod_data_source_block           renphf_phh
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7712555
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.836
_shelx_estimated_absorpt_t_min   0.443
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C19(H19), C21(H21), C16(H16), C39(H39), C18(H18), C22(H22),
 C20(H20), C34(H34), C12(H12), C40(H40), C13(H13), C33(H33), C25(H25), C24(H24),
  C27(H27), C38(H38), C28(H28), C26(H26), C32(H32), C30(H30), C36(H36),
 C31(H31), C37(H37)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.24929(2) 0.69055(2) 0.51695(2) 0.01198(4) Uani 1 1 d . . . . .
P1 P 0.25143(7) 0.74845(7) 0.63145(4) 0.01138(16) Uani 1 1 d . . . . .
F1 F 0.4510(2) 0.1214(2) 0.61664(13) 0.0317(6) Uani 1 1 d . . . . .
N1 N 0.5155(2) 0.7221(3) 0.55231(15) 0.0149(6) Uani 1 1 d . . . . .
C1 C 0.4180(3) 0.7128(3) 0.53867(17) 0.0141(7) Uani 1 1 d . . . . .
C35 C 0.1825(3) 0.8825(3) 0.64426(18) 0.0144(7) Uani 1 1 d . . . . .
C29 C 0.1941(3) 0.6399(3) 0.67641(18) 0.0140(7) Uani 1 1 d . . . . .
C15 C 0.2913(3) 0.2402(3) 0.58035(19) 0.0205(8) Uani 1 1 d . . . . .
H15 H 0.243432 0.175243 0.577156 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4068(3) 0.2282(3) 0.60281(19) 0.0199(8) Uani 1 1 d . . . . .
C19 C 0.8122(3) 0.6397(3) 0.60635(19) 0.0203(8) Uani 1 1 d . . . . .
H19 H 0.857000 0.572181 0.618002 0.024 Uiso 1 1 calc R U . . .
C21 C 0.7983(3) 0.8454(3) 0.59025(19) 0.0197(7) Uani 1 1 d . . . . .
H21 H 0.833798 0.918107 0.590799 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2473(3) 0.3487(3) 0.56265(18) 0.0179(7) Uani 1 1 d . . . . .
H16 H 0.168167 0.359195 0.546602 0.021 Uiso 1 1 calc R U . . .
C39 C 0.0416(3) 1.0304(3) 0.6043(2) 0.0196(7) Uani 1 1 d . . . . .
H39 H -0.017900 1.062468 0.569062 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3193(3) 0.4433(3) 0.56834(17) 0.0130(6) Uani 1 1 d . . . . .
C18 C 0.6965(3) 0.6313(3) 0.58787(18) 0.0168(7) Uani 1 1 d . . . . .
H18 H 0.661189 0.558329 0.586800 0.020 Uiso 1 1 calc R U . . .
C22 C 0.6818(3) 0.8390(3) 0.57175(18) 0.0174(7) Uani 1 1 d . . . . .
H22 H 0.636884 0.906446 0.560024 0.021 Uiso 1 1 calc R U . . .
C20 C 0.8635(3) 0.7467(3) 0.60800(19) 0.0195(7) Uani 1 1 d . . . . .
H20 H 0.943256 0.752310 0.621262 0.023 Uiso 1 1 calc R U . . .
C17 C 0.6326(3) 0.7306(3) 0.57088(17) 0.0148(7) Uani 1 1 d . . . . .
C34 C 0.1211(3) 0.5542(3) 0.64185(18) 0.0152(7) Uani 1 1 d . . . . .
H34 H 0.101790 0.550212 0.593956 0.018 Uiso 1 1 calc R U . . .
C12 C 0.4361(3) 0.4289(3) 0.59388(18) 0.0176(7) Uani 1 1 d . . . . .
H12 H 0.484702 0.493752 0.599606 0.021 Uiso 1 1 calc R U . . .
C40 C 0.0935(3) 0.9290(3) 0.59282(18) 0.0163(7) Uani 1 1 d . . . . .
H40 H 0.068620 0.891601 0.550201 0.020 Uiso 1 1 calc R U . . .
C13 C 0.4802(3) 0.3199(3) 0.61065(19) 0.0203(7) Uani 1 1 d . . . . .
H13 H 0.559180 0.308296 0.627184 0.024 Uiso 1 1 calc R U . . .
C33 C 0.0766(3) 0.4744(3) 0.67732(19) 0.0175(7) Uani 1 1 d . . . . .
H33 H 0.027712 0.415470 0.653711 0.021 Uiso 1 1 calc R U . . .
C23 C 0.3974(3) 0.7665(3) 0.68118(17) 0.0131(6) Uani 1 1 d . . . . .
C25 C 0.5674(3) 0.8799(3) 0.7078(2) 0.0222(8) Uani 1 1 d . . . . .
H25 H 0.604141 0.951376 0.706505 0.027 Uiso 1 1 calc R U . . .
C24 C 0.4522(3) 0.8712(3) 0.67937(19) 0.0181(7) Uani 1 1 d . . . . .
H24 H 0.410204 0.936594 0.658530 0.022 Uiso 1 1 calc R U . . .
C27 C 0.5759(3) 0.6804(4) 0.73957(19) 0.0223(8) Uani 1 1 d . . . . .
H27 H 0.618443 0.615057 0.760040 0.027 Uiso 1 1 calc R U . . .
C38 C 0.0759(3) 1.0845(3) 0.6662(2) 0.0206(8) Uani 1 1 d . . . . .
H38 H 0.040841 1.154230 0.673363 0.025 Uiso 1 1 calc R U . . .
C28 C 0.4605(3) 0.6706(3) 0.71117(18) 0.0170(7) Uani 1 1 d . . . . .
H28 H 0.424313 0.598657 0.712094 0.020 Uiso 1 1 calc R U . . .
C26 C 0.6296(3) 0.7847(4) 0.73833(19) 0.0227(8) Uani 1 1 d . . . . .
H26 H 0.708588 0.791168 0.758224 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1036(3) 0.4810(3) 0.74718(19) 0.0196(7) Uani 1 1 d . . . . .
H32 H 0.073758 0.425947 0.771358 0.024 Uiso 1 1 calc R U . . .
C30 C 0.2194(3) 0.6465(3) 0.74698(18) 0.0183(7) Uani 1 1 d . . . . .
H30 H 0.267980 0.705486 0.770887 0.022 Uiso 1 1 calc R U . . .
C36 C 0.2147(3) 0.9365(3) 0.70712(19) 0.0197(7) Uani 1 1 d . . . . .
H36 H 0.273386 0.904292 0.742771 0.024 Uiso 1 1 calc R U . . .
C31 C 0.1741(3) 0.5676(4) 0.78190(19) 0.0213(8) Uani 1 1 d . . . . .
H31 H 0.191178 0.572732 0.829660 0.026 Uiso 1 1 calc R U . . .
C37 C 0.1615(3) 1.0371(3) 0.7182(2) 0.0219(8) Uani 1 1 d . . . . .
H37 H 0.183939 1.073326 0.761203 0.026 Uiso 1 1 calc R U . . .
Cl2 Cl 0.04814(7) 0.69602(8) 0.48092(4) 0.01715(16) Uani 1 1 d . . . . .
Cl1 Cl 0.26295(7) 0.89458(7) 0.49854(4) 0.01726(17) Uani 1 1 d . . . . .
Cl3 Cl 0.23416(7) 0.66512(8) 0.39823(4) 0.01826(17) Uani 1 1 d . . . . .
N10 N 0.2761(2) 0.5494(2) 0.54399(14) 0.0133(6) 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'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
C1 Re1 P1 91.75(10) . . ?
C1 Re1 Cl2 169.85(10) . . ?
C1 Re1 Cl1 78.14(10) . . ?
C1 Re1 Cl3 90.63(10) . . ?
Cl2 Re1 P1 90.63(3) . . ?
Cl2 Re1 Cl1 92.28(3) . . ?
Cl2 Re1 Cl3 85.47(3) . . ?
Cl1 Re1 P1 84.40(3) . . ?
Cl1 Re1 Cl3 87.00(3) . . ?
Cl3 Re1 P1 170.41(3) . . ?
N10 Re1 P1 89.99(9) . . ?
N10 Re1 C1 87.68(13) . . ?
N10 Re1 Cl2 102.19(10) . . ?
N10 Re1 Cl1 164.55(10) . . ?
N10 Re1 Cl3 99.39(10) . . ?
C35 P1 Re1 119.83(12) . . ?
C29 P1 Re1 113.94(12) . . ?
C29 P1 C35 104.09(16) . . ?
C23 P1 Re1 107.88(11) . . ?
C23 P1 C35 104.59(16) . . ?
C23 P1 C29 105.26(16) . . ?
C1 N1 C17 177.7(4) . . ?
N1 C1 Re1 177.7(3) . . ?
C40 C35 P1 121.1(3) . . ?
C36 C35 P1 119.8(3) . . ?
C36 C35 C40 119.0(3) . . ?
C34 C29 P1 121.4(3) . . ?
C34 C29 C30 119.2(3) . . ?
C30 C29 P1 119.3(3) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C16 C15 C14 118.3(3) . . ?
F1 C14 C15 118.8(4) . . ?
F1 C14 C13 117.8(4) . . ?
C13 C14 C15 123.3(4) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C20 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C11 119.9(3) . . ?
C11 C16 H16 120.0 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(4) . . ?
C16 C11 C12 120.3(3) . . ?
N10 C11 C16 119.8(3) . . ?
N10 C11 C12 119.7(3) . . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 119.1(3) . . ?
C17 C18 H18 120.5 . . ?
C21 C22 H22 121.0 . . ?
C21 C22 C17 118.0(3) . . ?
C17 C22 H22 121.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C18 C17 N1 119.1(3) . . ?
C18 C17 C22 121.9(3) . . ?
C22 C17 N1 119.0(3) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C35 C40 H40 120.1 . . ?
C39 C40 C35 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
C14 C13 C12 118.4(3) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C24 C23 P1 119.9(3) . . ?
C24 C23 C28 119.2(3) . . ?
C28 C23 P1 119.9(3) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C11 N10 Re1 168.7(3) . . ?
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 P1 2.4539(9) . ?
Re1 C1 2.028(4) . ?
Re1 Cl2 2.3920(8) . ?
Re1 Cl1 2.4099(8) . ?
Re1 Cl3 2.4254(9) . ?
Re1 N10 1.731(3) . ?
P1 C35 1.830(4) . ?
P1 C29 1.828(4) . ?
P1 C23 1.818(3) . ?
F1 C14 1.351(4) . ?
N1 C1 1.165(5) . ?
N1 C17 1.397(4) . ?
C35 C40 1.401(5) . ?
C35 C36 1.393(5) . ?
C29 C34 1.394(5) . ?
C29 C30 1.403(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.380(6) . ?
C15 C16 1.378(5) . ?
C14 C13 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.379(5) . ?
C19 C20 1.391(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(5) . ?
C21 C20 1.389(5) . ?
C16 H16 0.9500 . ?
C16 C11 1.399(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(5) . ?
C39 C38 1.378(6) . ?
C11 C12 1.403(5) . ?
C11 N10 1.377(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C17 1.396(5) . ?
C20 H20 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C40 H40 0.9500 . ?
C13 H13 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.387(5) . ?
C23 C24 1.397(5) . ?
C23 C28 1.398(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(5) . ?
C25 C26 1.389(6) . ?
C24 H24 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.387(5) . ?
C27 C26 1.386(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(6) . ?
C28 H28 0.9500 . ?
C26 H26 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.388(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(5) . ?
C31 H31 0.9500 . ?
C37 H37 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 P1 C35 C40 25.7(3) . . . . ?
Re1 P1 C35 C36 -157.6(2) . . . . ?
Re1 P1 C29 C34 -21.7(3) . . . . ?
Re1 P1 C29 C30 161.6(2) . . . . ?
Re1 P1 C23 C24 85.0(3) . . . . ?
Re1 P1 C23 C28 -83.4(3) . . . . ?
P1 Re1 N10 C11 -89.4(13) . . . . ?
P1 C35 C40 C39 179.2(3) . . . . ?
P1 C35 C36 C37 -178.7(3) . . . . ?
P1 C29 C34 C33 -178.4(3) . . . . ?
P1 C29 C30 C31 177.9(3) . . . . ?
P1 C23 C24 C25 -169.3(3) . . . . ?
P1 C23 C28 C27 169.4(3) . . . . ?
F1 C14 C13 C12 177.2(3) . . . . ?
C1 Re1 N10 C11 2.4(13) . . . . ?
C35 P1 C29 C34 110.5(3) . . . . ?
C35 P1 C29 C30 -66.1(3) . . . . ?
C35 P1 C23 C24 -43.7(3) . . . . ?
C35 P1 C23 C28 148.0(3) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C29 P1 C35 C40 -103.1(3) . . . . ?
C29 P1 C35 C36 73.6(3) . . . . ?
C29 P1 C23 C24 -153.0(3) . . . . ?
C29 P1 C23 C28 38.6(3) . . . . ?
C29 C34 C33 C32 0.8(5) . . . . ?
C29 C30 C31 C32 0.3(6) . . . . ?
C15 C14 C13 C12 -1.4(6) . . . . ?
C15 C16 C11 C12 -1.9(5) . . . . ?
C15 C16 C11 N10 173.1(3) . . . . ?
C14 C15 C16 C11 -0.6(5) . . . . ?
C19 C18 C17 N1 -179.9(3) . . . . ?
C19 C18 C17 C22 0.2(5) . . . . ?
C21 C22 C17 N1 -179.9(3) . . . . ?
C21 C22 C17 C18 0.1(5) . . . . ?
C16 C15 C14 F1 -176.3(3) . . . . ?
C16 C15 C14 C13 2.3(6) . . . . ?
C16 C11 C12 C13 2.8(5) . . . . ?
C16 C11 N10 Re1 -172.4(11) . . . . ?
C39 C38 C37 C36 1.6(6) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C22 C21 C20 C19 1.0(6) . . . . ?
C20 C19 C18 C17 0.2(5) . . . . ?
C20 C21 C22 C17 -0.6(5) . . . . ?
C34 C29 C30 C31 1.2(5) . . . . ?
C34 C33 C32 C31 0.7(5) . . . . ?
C12 C11 N10 Re1 2.6(15) . . . . ?
C40 C35 C36 C37 -1.9(5) . . . . ?
C40 C39 C38 C37 -1.0(6) . . . . ?
C33 C32 C31 C30 -1.3(6) . . . . ?
C23 P1 C35 C40 146.7(3) . . . . ?
C23 P1 C35 C36 -36.6(3) . . . . ?
C23 P1 C29 C34 -139.7(3) . . . . ?
C23 P1 C29 C30 43.7(3) . . . . ?
C24 C23 C28 C27 1.0(5) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C38 C39 C40 C35 -1.0(5) . . . . ?
C28 C23 C24 C25 -0.9(5) . . . . ?
C28 C27 C26 C25 -0.6(6) . . . . ?
C26 C25 C24 C23 0.1(6) . . . . ?
C26 C27 C28 C23 -0.2(6) . . . . ?
C30 C29 C34 C33 -1.7(5) . . . . ?
C36 C35 C40 C39 2.4(5) . . . . ?
Cl2 Re1 N10 C11 -180(100) . . . . ?
Cl1 Re1 N10 C11 -20.9(15) . . . . ?
Cl3 Re1 N10 C11 92.7(13) . . . . ?
N10 C11 C12 C13 -172.2(3) . . . . ?
