#------------------------------------------------------------------------------
#$Date: 2024-10-06 07:52:25 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133661.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_7133661
loop_
_publ_author_name
'Tsang, Long Yiu'
'Kong, Lam Cheung'
'Sung, Herman H. Y.'
'Williams, Ian D.'
'Jia, Guochen'
_publ_section_title
;
 Oxidation-induced coupling reactions of bi(metallacycloprop-1-ene)
 complexes.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10946
_journal_page_last               10949
_journal_paper_doi               10.1039/d4cc04079a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C52 H42 Br4 P2 Re, 2(C H Cl3)'
_chemical_formula_sum            'C54 H44 Br4 Cl6 P2 Re'
_chemical_formula_weight         1473.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-08
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_audit_update_record
;
2024-02-17 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.0850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.08870(10)
_cell_length_b                   24.3009(2)
_cell_length_c                   19.85410(10)
_cell_measurement_reflns_used    11168
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.3530
_cell_measurement_theta_min      2.2870
_cell_volume                     5703.21(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  34.00   1.00    3.00    --  -39.95  57.00  60.00  101
  2  ω   -116.00 -18.00   1.00    3.00    --  -39.95 -37.00 -90.00   98
  3  ω    -21.00  74.00   1.00    3.00    --   39.95 -77.00-180.00   95
  4  ω     77.00 168.00   1.00    8.00    --  107.44  61.00-180.00   91
  5  ω     29.00 109.00   1.00    8.00    --  107.44-111.00-180.00   80
  6  ω     23.00  51.00   1.00    8.00    --  107.44 -94.00-120.00   28
  7  ω     77.00 175.00   1.00    8.00    --  107.44  61.00 120.00   98
  8  ω     60.00 106.00   1.00    8.00    --  107.44 -94.00-120.00   46
  9  ω     83.00 175.00   1.00    8.00    --  107.44  30.00  90.00   92
 10  ω     29.00 106.00   1.00    8.00    --  107.44 -94.00 -30.00   77
 11  ω     41.00 134.00   1.00    8.00    --  107.44 -45.00 150.00   93
 12  ω     30.00 129.00   1.00    8.00    --  107.44 -77.00   0.00   99
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0647011000
_diffrn_orient_matrix_UB_12      -0.0348321000
_diffrn_orient_matrix_UB_13      -0.0439493000
_diffrn_orient_matrix_UB_21      -0.0623562000
_diffrn_orient_matrix_UB_22      -0.0519815000
_diffrn_orient_matrix_UB_23      0.0165487000
_diffrn_orient_matrix_UB_31      -0.0944228000
_diffrn_orient_matrix_UB_32      0.0104187000
_diffrn_orient_matrix_UB_33      -0.0638721000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16796
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.256
_diffrn_reflns_theta_min         3.638
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    10.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       block
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0330
_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)+(0.0467P)²+22.0963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5248
_reflns_number_total             5672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04079a2.cif
_cod_data_source_block           tsang28cu_173k_auto
_cod_depositor_comments
'Adding full bibliography for 7133660--7133663.cif.'
_cod_database_code               7133661
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl2A-Cl1A
 2.88 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C1S) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1)
\\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.005
Uanis(C1SA) \\sim Ueq, Uanis(Cl3A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq,
Uanis(Cl1A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 Cl1, Cl2, Cl3, C1S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1A, Cl2A, Cl3A, C1SA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Cl1(0.666667) Cl2(0.666667) Cl3(0.666667) C1S(0.666667)
 H1S(0.666667) Cl1A(0.333333) Cl2A(0.333333) Cl3A(0.333333) C1SA(0.333333)
 H1SA(0.333333)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C1S(H1S), C1SA(H1SA)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.035
_oxdiff_exptl_absorpt_empirical_full_min 0.674
loop_
_space_group_symop_operation_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_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 0.500000 0.13356(2) 0.250000 0.01776(8) Uani 1 2 d S T P . .
Br1 Br 0.59929(4) 0.21336(2) 0.32346(2) 0.03499(12) Uani 1 1 d . . . . .
Br2 Br 0.34283(3) 0.14590(2) 0.31610(2) 0.02857(11) Uani 1 1 d . . . . .
P1 P 0.30122(7) 0.07700(4) 0.09830(4) 0.02075(18) Uani 1 1 d . . . . .
C1 C 0.4220(3) 0.07616(15) 0.16776(16) 0.0186(7) Uani 1 1 d . . . . .
H1 H 0.485696 0.062611 0.147214 0.022 Uiso 1 1 calc R U . . .
C2 C 0.4385(3) 0.05009(14) 0.23544(17) 0.0176(7) Uani 1 1 d . . . . .
C3 C 0.3612(3) 0.01608(16) 0.26735(17) 0.0217(7) Uani 1 1 d . . . . .
C4 C 0.4069(4) -0.03070(17) 0.30368(19) 0.0272(8) Uani 1 1 d . . . . .
H4 H 0.485988 -0.037098 0.310843 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3390(4) -0.06836(19) 0.3298(2) 0.0377(10) Uani 1 1 d . . . . .
H5 H 0.371966 -0.099953 0.354224 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2238(4) -0.0594(2) 0.3198(2) 0.0440(12) Uani 1 1 d . . . . .
H6 H 0.176947 -0.085137 0.336571 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1775(4) -0.0130(2) 0.2857(2) 0.0418(11) Uani 1 1 d . . . . .
H7 H 0.098559 -0.006546 0.279580 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2444(3) 0.0246(2) 0.25989(19) 0.0305(9) Uani 1 1 d . . . . .
H8 H 0.210667 0.056647 0.236854 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3045(3) 0.01025(17) 0.05844(18) 0.0240(7) Uani 1 1 d . . . . .
C12 C 0.3254(3) 0.00626(18) -0.0075(2) 0.0294(8) Uani 1 1 d . . . . .
H12 H 0.335354 0.038676 -0.032286 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3316(4) -0.0449(2) -0.0372(2) 0.0377(10) Uani 1 1 d . . . . .
H13 H 0.345703 -0.047380 -0.082412 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3175(4) -0.0923(2) -0.0017(3) 0.0393(10) Uani 1 1 d . . . . .
H14 H 0.320407 -0.127236 -0.022647 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2988(4) -0.0886(2) 0.0654(2) 0.0419(11) Uani 1 1 d . . . . .
H15 H 0.290947 -0.121129 0.090508 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2918(4) -0.0381(2) 0.0948(2) 0.0377(10) Uani 1 1 d . . . . .
H16 H 0.278153 -0.035754 0.140093 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1621(3) 0.0876(2) 0.1147(2) 0.0306(9) Uani 1 1 d . . . . .
C22 C 0.0761(4) 0.0501(3) 0.0913(3) 0.0473(12) Uani 1 1 d . . . . .
H22 H 0.091307 0.017517 0.068372 0.057 Uiso 1 1 calc R U . . .
C23 C -0.0317(4) 0.0603(3) 0.1014(4) 0.0688(19) Uani 1 1 d . . . . .
H23 H -0.090889 0.034765 0.085531 0.083 Uiso 1 1 calc R U . . .
C24 C -0.0532(5) 0.1075(4) 0.1346(4) 0.071(2) Uani 1 1 d . . . . .
H24 H -0.127314 0.114116 0.141729 0.085 Uiso 1 1 calc R U . . .
C25 C 0.0311(5) 0.1456(3) 0.1577(3) 0.0562(15) Uani 1 1 d . . . . .
H25 H 0.014769 0.178212 0.180210 0.067 Uiso 1 1 calc R U . . .
C26 C 0.1395(4) 0.1359(2) 0.1478(2) 0.0390(11) Uani 1 1 d . . . . .
H26 H 0.198051 0.161845 0.163400 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3175(3) 0.12746(16) 0.03505(19) 0.0252(8) Uani 1 1 d . . . . .
C32 C 0.4230(4) 0.14639(19) 0.0281(2) 0.0338(9) Uani 1 1 d . . . . .
H32 H 0.489593 0.133663 0.058387 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4305(5) 0.1839(2) -0.0233(2) 0.0433(11) Uani 1 1 d . . . . .
H33 H 0.502507 0.197108 -0.027937 0.052 Uiso 1 1 calc R U . . .
C34 C 0.3347(5) 0.2023(2) -0.0675(2) 0.0465(12) Uani 1 1 d . . . . .
H34 H 0.340672 0.228228 -0.102329 0.056 Uiso 1 1 calc R U . . .
C35 C 0.2295(5) 0.1831(2) -0.0614(3) 0.0500(13) Uani 1 1 d . . . . .
H35 H 0.163477 0.195405 -0.092600 0.060 Uiso 1 1 calc R U . . .
C36 C 0.2205(4) 0.1461(2) -0.0102(2) 0.0396(10) Uani 1 1 d . . . . .
H36 H 0.148106 0.133350 -0.005668 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3733(4) 0.28360(17) 0.42155(17) 0.1031(12) Uani 0.6667 1 d . U P A 1
Cl2 Cl 0.2155(4) 0.30115(18) 0.2886(2) 0.0988(11) Uani 0.6667 1 d . U P A 1
Cl3 Cl 0.4267(4) 0.35421(17) 0.3289(3) 0.1101(12) Uani 0.6667 1 d . U P A 1
C1S C 0.3561(11) 0.2952(5) 0.3359(7) 0.068(3) Uani 0.6667 1 d . U P A 1
H1S H 0.393790 0.264730 0.315428 0.082 Uiso 0.6667 1 calc R U P A 1
Cl1A Cl 0.2977(9) 0.2683(3) 0.4165(4) 0.103(2) Uani 0.3333 1 d D U P B 2
Cl2A Cl 0.1761(11) 0.2826(6) 0.2990(8) 0.144(4) Uani 0.3333 1 d D U P B 2
Cl3A Cl 0.3642(10) 0.3478(4) 0.3082(5) 0.114(2) Uani 0.3333 1 d . U P B 2
C1SA C 0.313(2) 0.2849(10) 0.3311(12) 0.061(5) Uani 0.3333 1 d . U P B 2
H1SA H 0.351554 0.253958 0.311991 0.074 Uiso 0.3333 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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
Br1 Re1 Br1 81.93(2) . 2_655 ?
Br2 Re1 Br1 85.911(15) . . ?
Br2 Re1 Br1 85.912(15) 2_655 2_655 ?
Br2 Re1 Br1 83.868(15) . 2_655 ?
Br2 Re1 Br1 83.868(15) 2_655 . ?
Br2 Re1 Br2 166.45(2) . 2_655 ?
C1 Re1 Br1 167.26(9) . . ?
C1 Re1 Br1 88.88(9) . 2_655 ?
C1 Re1 Br1 167.26(9) 2_655 2_655 ?
C1 Re1 Br1 88.89(9) 2_655 . ?
C1 Re1 Br2 86.70(9) . 2_655 ?
C1 Re1 Br2 86.70(9) 2_655 . ?
C1 Re1 Br2 101.94(9) . . ?
C1 Re1 Br2 101.93(9) 2_655 2_655 ?
C1 Re1 C1 101.46(18) 2_655 . ?
C2 Re1 Br1 153.18(9) . . ?
C2 Re1 Br1 121.77(9) . 2_655 ?
C2 Re1 Br1 121.77(9) 2_655 . ?
C2 Re1 Br1 153.18(9) 2_655 2_655 ?
C2 Re1 Br2 84.62(9) 2_655 2_655 ?
C2 Re1 Br2 84.63(9) . . ?
C2 Re1 Br2 108.38(9) . 2_655 ?
C2 Re1 Br2 108.38(9) 2_655 . ?
C2 Re1 C1 39.11(12) . . ?
C2 Re1 C1 65.58(13) 2_655 . ?
C2 Re1 C1 65.58(13) . 2_655 ?
C2 Re1 C1 39.11(12) 2_655 2_655 ?
C2 Re1 C2 40.05(17) 2_655 . ?
C1 P1 C11 103.77(17) . . ?
C1 P1 C21 120.42(17) . . ?
C1 P1 C31 110.89(18) . . ?
C21 P1 C11 108.4(2) . . ?
C31 P1 C11 106.90(18) . . ?
C31 P1 C21 105.79(19) . . ?
Re1 C1 H1 105.3 . . ?
P1 C1 Re1 135.94(19) . . ?
P1 C1 H1 105.3 . . ?
C2 C1 Re1 68.78(18) . . ?
C2 C1 P1 130.4(3) . . ?
C2 C1 H1 105.3 . . ?
C1 C2 Re1 72.11(19) . . ?
C1 C2 C2 107.0(3) . 2_655 ?
C1 C2 C3 131.0(3) . . ?
C2 C2 Re1 69.98(9) 2_655 . ?
C2 C2 C3 120.3(3) 2_655 . ?
C3 C2 Re1 134.1(2) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 C8 117.1(4) . . ?
C8 C3 C2 125.6(3) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C12 C11 P1 120.0(3) . . ?
C12 C11 C16 119.2(4) . . ?
C16 C11 P1 120.7(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
C22 C21 P1 120.6(4) . . ?
C22 C21 C26 120.1(4) . . ?
C26 C21 P1 119.2(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(6) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(5) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(6) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.5(5) . . ?
C25 C26 H26 120.2 . . ?
C32 C31 P1 122.2(3) . . ?
C32 C31 C36 119.6(4) . . ?
C36 C31 P1 118.2(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.1(5) . . ?
C35 C36 H36 120.0 . . ?
Cl1 C1S Cl2 116.7(8) . . ?
Cl1 C1S H1S 108.3 . . ?
Cl2 C1S H1S 108.3 . . ?
Cl3 C1S Cl1 105.4(8) . . ?
Cl3 C1S Cl2 109.5(7) . . ?
Cl3 C1S H1S 108.3 . . ?
Cl1A C1SA H1SA 109.8 . . ?
Cl2A C1SA Cl1A 93.7(13) . . ?
Cl2A C1SA Cl3A 108.2(14) . . ?
Cl2A C1SA H1SA 109.8 . . ?
Cl3A C1SA Cl1A 123.8(15) . . ?
Cl3A C1SA H1SA 109.8 . . ?
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 Br1 2.5682(4) . ?
Re1 Br1 2.5683(4) 2_655 ?
Re1 Br2 2.5430(4) 2_655 ?
Re1 Br2 2.5429(4) . ?
Re1 C1 2.204(3) . ?
Re1 C1 2.204(3) 2_655 ?
Re1 C2 2.159(3) 2_655 ?
Re1 C2 2.159(3) . ?
P1 C1 1.786(3) . ?
P1 C11 1.809(4) . ?
P1 C21 1.797(4) . ?
P1 C31 1.795(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.461(5) . ?
C2 C2 1.478(6) 2_655 ?
C2 C3 1.486(5) . ?
C3 C4 1.397(6) . ?
C3 C8 1.404(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(6) . ?
C8 H8 0.9500 . ?
C11 C12 1.387(5) . ?
C11 C16 1.404(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(7) . ?
C16 H16 0.9500 . ?
C21 C22 1.388(7) . ?
C21 C26 1.400(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(7) . ?
C26 H26 0.9500 . ?
C31 C32 1.390(6) . ?
C31 C36 1.395(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(7) . ?
C36 H36 0.9500 . ?
Cl1 C1S 1.693(13) . ?
Cl2 C1S 1.767(13) . ?
Cl3 C1S 1.689(14) . ?
C1S H1S 1.0000 . ?
Cl1A C1SA 1.79(3) . ?
Cl2A C1SA 1.64(3) . ?
Cl3A C1SA 1.75(3) . ?
C1SA H1SA 1.0000 . ?
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 C1 C2 C2 -61.64(14) . . . 2_655 ?
Re1 C1 C2 C3 133.5(4) . . . . ?
Re1 C2 C3 C4 -117.0(4) . . . . ?
Re1 C2 C3 C8 68.0(5) . . . . ?
P1 C1 C2 Re1 -133.0(3) . . . . ?
P1 C1 C2 C2 165.4(2) . . . 2_655 ?
P1 C1 C2 C3 0.5(6) . . . . ?
P1 C11 C12 C13 177.9(3) . . . . ?
P1 C11 C16 C15 -177.4(4) . . . . ?
P1 C21 C22 C23 -176.8(5) . . . . ?
P1 C21 C26 C25 176.9(4) . . . . ?
P1 C31 C32 C33 177.7(4) . . . . ?
P1 C31 C36 C35 -177.2(4) . . . . ?
C1 P1 C11 C12 -113.0(3) . . . . ?
C1 P1 C11 C16 63.9(4) . . . . ?
C1 P1 C21 C22 -125.1(4) . . . . ?
C1 P1 C21 C26 58.7(4) . . . . ?
C1 P1 C31 C32 22.9(4) . . . . ?
C1 P1 C31 C36 -159.9(3) . . . . ?
C1 C2 C3 C4 137.0(4) . . . . ?
C1 C2 C3 C8 -38.0(6) . . . . ?
C2 C2 C3 C4 -26.2(5) 2_655 . . . ?
C2 C2 C3 C8 158.8(3) 2_655 . . . ?
C2 C3 C4 C5 -173.6(4) . . . . ?
C2 C3 C8 C7 172.9(4) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C3 C8 C7 -2.1(6) . . . . ?
C4 C5 C6 C7 -1.3(7) . . . . ?
C5 C6 C7 C8 1.1(7) . . . . ?
C6 C7 C8 C3 0.7(7) . . . . ?
C8 C3 C4 C5 1.9(6) . . . . ?
C11 P1 C1 Re1 -179.4(2) . . . . ?
C11 P1 C1 C2 -78.2(4) . . . . ?
C11 P1 C21 C22 -6.0(4) . . . . ?
C11 P1 C21 C26 177.7(3) . . . . ?
C11 P1 C31 C32 -89.6(4) . . . . ?
C11 P1 C31 C36 87.6(4) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C11 C16 C15 -0.6(7) . . . . ?
C12 C13 C14 C15 -1.2(7) . . . . ?
C13 C14 C15 C16 1.6(8) . . . . ?
C14 C15 C16 C11 -0.8(8) . . . . ?
C16 C11 C12 C13 1.0(6) . . . . ?
C21 P1 C1 Re1 -58.0(3) . . . . ?
C21 P1 C1 C2 43.2(4) . . . . ?
C21 P1 C11 C12 117.9(3) . . . . ?
C21 P1 C11 C16 -65.3(4) . . . . ?
C21 P1 C31 C32 155.1(4) . . . . ?
C21 P1 C31 C36 -27.7(4) . . . . ?
C21 C22 C23 C24 0.0(10) . . . . ?
C22 C21 C26 C25 0.7(7) . . . . ?
C22 C23 C24 C25 0.6(11) . . . . ?
C23 C24 C25 C26 -0.5(10) . . . . ?
C24 C25 C26 C21 -0.1(8) . . . . ?
C26 C21 C22 C23 -0.7(8) . . . . ?
C31 P1 C1 Re1 66.1(3) . . . . ?
C31 P1 C1 C2 167.4(3) . . . . ?
C31 P1 C11 C12 4.3(4) . . . . ?
C31 P1 C11 C16 -178.9(3) . . . . ?
C31 P1 C21 C22 108.3(4) . . . . ?
C31 P1 C21 C26 -67.9(4) . . . . ?
C31 C32 C33 C34 -0.4(8) . . . . ?
C32 C31 C36 C35 0.0(7) . . . . ?
C32 C33 C34 C35 -0.4(8) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
C34 C35 C36 C31 -0.9(8) . . . . ?
C36 C31 C32 C33 0.6(7) . . . . ?
