#------------------------------------------------------------------------------
#$Date: 2024-10-06 07:52:25 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133660.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_7133660
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 Cl4 P2 Re, 2(H2 C Cl2)'
_chemical_formula_sum            'C54 H46 Cl8 P2 Re'
_chemical_formula_weight         1226.65
_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
_audit_creation_date             2024-02-23
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-02-26 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.929(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0537(3)
_cell_length_b                   23.1354(5)
_cell_length_c                   20.0755(3)
_cell_measurement_reflns_used    5547
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.8860
_cell_measurement_theta_min      4.2240
_cell_volume                     5456.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_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      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00 143.00   1.00    8.00    --  113.00 -61.00  30.00  104
  2  ω   -114.00 -10.00   1.00    3.00    --  -39.95 -57.00 -30.00  104
  3  ω     27.00  97.00   1.00    3.00    --   39.95-125.00 -30.00   70
  4  ω     28.00  93.00   1.00    3.00    --   39.95-125.00-180.00   65
  5  ω     36.00 136.00   1.00    8.00    --  113.00 -30.00-150.00  100
  6  ω    103.00 178.00   1.00    8.00    --  113.00  77.00 150.00   75
  7  ω     46.00 167.00   1.00    8.00    --  113.00 -15.00 -30.00  121
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0422815000
_diffrn_orient_matrix_UB_12      0.0087462000
_diffrn_orient_matrix_UB_13      0.0662649000
_diffrn_orient_matrix_UB_21      0.0541856000
_diffrn_orient_matrix_UB_22      -0.0580168000
_diffrn_orient_matrix_UB_23      0.0275442000
_diffrn_orient_matrix_UB_31      0.1116631000
_diffrn_orient_matrix_UB_32      0.0314627000
_diffrn_orient_matrix_UB_33      0.0324831000
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9902
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.768
_diffrn_reflns_theta_min         4.221
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    8.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0325
_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)+(0.0434P)²+13.1601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5088
_reflns_number_total             5536
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04079a2.cif
_cod_data_source_block           tsang5cu_173k
_cod_depositor_comments
'Adding full bibliography for 7133660--7133663.cif.'
_cod_database_code               7133660
_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.
;
_shelx_estimated_absorpt_t_max   0.668
_shelx_estimated_absorpt_t_min   0.474
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl1S-Cl2A
 2.75 with sigma of 0.02
 Cl3S-Cl4S
 2.75 with sigma of 0.02
 Cl1S-Cl2S
 2.75 with sigma of 0.02
 Cl3S-C2S \\sim Cl4S-C2S
 with sigma of 0.02
 Cl1S-C1S \\sim Cl2S-C1S \\sim Cl2A-C1S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2S) \\sim Ueq, Uanis(Cl3S) \\sim Ueq, Uanis(Cl4S) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.003
Uanis(C1S) \\sim Ueq, Uanis(Cl2S) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(Cl1S)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.003
4. Rigid body (RIGU) restrains
 Cl3S, Cl4S, C2S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1S, Cl2A, Cl2S, C1S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Cl1S(0.9) Cl2A(0.1) Cl2S(0.8) Cl3S(0.1) Cl4S(0.1) C1S(0.9) C2S(0.1)
6.a Ternary CH refined with riding coordinates:
 C1(H1)
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 1.384
_oxdiff_exptl_absorpt_empirical_full_min 0.826
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 0.63286(2) 0.250000 0.02229(7) Uani 1 2 d S T P . .
Cl2 Cl 0.35043(7) 0.64467(4) 0.31031(4) 0.03041(17) Uani 1 1 d . . . . .
Cl1 Cl 0.40500(7) 0.71120(3) 0.17987(4) 0.03276(17) Uani 1 1 d . . . . .
P1 P 0.30209(7) 0.57606(4) 0.09777(4) 0.02464(16) Uani 1 1 d . . . . .
C1 C 0.4232(3) 0.57310(14) 0.16781(15) 0.0231(6) Uani 1 1 d . . . . .
H1 H 0.487390 0.558765 0.148234 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4379(3) 0.54565(12) 0.23456(15) 0.0219(6) Uani 1 1 d . . . . .
C3 C 0.3592(3) 0.51016(15) 0.26569(15) 0.0260(6) Uani 1 1 d . . . . .
C4 C 0.4045(3) 0.46082(16) 0.30238(17) 0.0319(7) Uani 1 1 d . . . . .
H4 H 0.483535 0.452945 0.308812 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3368(4) 0.42338(17) 0.3294(2) 0.0417(9) Uani 1 1 d . . . . .
H5 H 0.369704 0.390455 0.354533 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2211(4) 0.4337(2) 0.3200(2) 0.0459(10) Uani 1 1 d . . . . .
H6 H 0.173829 0.407506 0.337422 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1757(3) 0.4824(2) 0.2849(2) 0.0435(10) Uani 1 1 d . . . . .
H7 H 0.096472 0.489802 0.278541 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2430(3) 0.52112(17) 0.25859(17) 0.0332(7) Uani 1 1 d . . . . .
H8 H 0.210052 0.555048 0.235752 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3041(3) 0.50779(15) 0.05482(16) 0.0277(7) Uani 1 1 d . . . . .
C12 C 0.2909(4) 0.45622(17) 0.08779(19) 0.0383(8) Uani 1 1 d . . . . .
H12 H 0.277254 0.456819 0.132601 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2976(4) 0.40392(18) 0.0552(2) 0.0446(9) Uani 1 1 d . . . . .
H13 H 0.288153 0.368727 0.077671 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3180(4) 0.40275(18) -0.0103(2) 0.0418(9) Uani 1 1 d . . . . .
H14 H 0.322041 0.366793 -0.032472 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3323(3) 0.45334(18) -0.04285(19) 0.0391(8) Uani 1 1 d . . . . .
H15 H 0.346387 0.452318 -0.087546 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3264(3) 0.50617(16) -0.01078(17) 0.0325(7) Uani 1 1 d . . . . .
H16 H 0.337486 0.541117 -0.033277 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1632(3) 0.58750(17) 0.11461(17) 0.0331(7) Uani 1 1 d . . . . .
C22 C 0.0756(3) 0.5482(2) 0.0911(2) 0.0445(9) Uani 1 1 d . . . . .
H22 H 0.088900 0.514307 0.067279 0.053 Uiso 1 1 calc R U . . .
C23 C -0.0318(4) 0.5594(3) 0.1030(3) 0.0622(13) Uani 1 1 d . . . . .
H23 H -0.092112 0.532914 0.087040 0.075 Uiso 1 1 calc R U . . .
C24 C -0.0517(4) 0.6081(3) 0.1375(3) 0.0598(13) Uani 1 1 d . . . . .
H24 H -0.125175 0.615100 0.145595 0.072 Uiso 1 1 calc R U . . .
C25 C 0.0353(4) 0.6471(2) 0.1603(2) 0.0469(10) Uani 1 1 d . . . . .
H25 H 0.021282 0.680848 0.184077 0.056 Uiso 1 1 calc R U . . .
C26 C 0.1432(3) 0.63721(18) 0.14891(19) 0.0367(8) Uani 1 1 d . . . . .
H26 H 0.202793 0.664217 0.164403 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3194(3) 0.63118(14) 0.03748(16) 0.0281(7) Uani 1 1 d . . . . .
C32 C 0.2216(3) 0.64862(16) -0.01029(18) 0.0351(8) Uani 1 1 d . . . . .
H32 H 0.149237 0.633135 -0.008702 0.042 Uiso 1 1 calc R U . . .
C33 C 0.2319(4) 0.68879(17) -0.05993(19) 0.0423(9) Uani 1 1 d . . . . .
H33 H 0.166072 0.701241 -0.092252 0.051 Uiso 1 1 calc R U . . .
C34 C 0.3370(4) 0.71062(17) -0.0625(2) 0.0455(10) Uani 1 1 d . . . . .
H34 H 0.343511 0.737673 -0.096985 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4331(4) 0.69359(19) -0.0153(2) 0.0454(9) Uani 1 1 d . . . . .
H35 H 0.505177 0.709158 -0.017356 0.054 Uiso 1 1 calc R U . . .
C36 C 0.4249(3) 0.65367(18) 0.03530(19) 0.0378(8) Uani 1 1 d . . . . .
H36 H 0.490951 0.642015 0.067941 0.045 Uiso 1 1 calc R U . . .
Cl1S Cl 0.0814(2) 0.35706(10) 0.14808(15) 0.1027(7) Uani 0.9 1 d D U P A 1
Cl2A Cl 0.2742(15) 0.2811(10) 0.1653(13) 0.110(2) Uani 0.1 1 d D U P A 1
Cl2S Cl 0.2971(2) 0.30004(12) 0.20459(15) 0.1002(7) Uani 0.8 1 d D U P A 1
Cl3S Cl 0.0840(19) 0.3249(11) 0.1049(13) 0.112(5) Uani 0.1 1 d D U P B 2
Cl4S Cl 0.257(2) 0.2529(11) 0.0971(14) 0.122(6) Uani 0.1 1 d D U P B 2
C1S C 0.1501(7) 0.2991(4) 0.1960(5) 0.095(2) Uani 0.9 1 d D U P A 1
C2S C 0.148(5) 0.277(3) 0.090(4) 0.092(19) Uani 0.1 1 d D 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'
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
Cl2 Re1 Cl2 166.95(4) 2_655 . ?
Cl2 Re1 Cl1 84.10(3) . . ?
Cl2 Re1 Cl1 84.10(3) 2_655 2_655 ?
Cl2 Re1 Cl1 86.13(3) 2_655 . ?
Cl2 Re1 Cl1 86.13(3) . 2_655 ?
Cl1 Re1 Cl1 83.01(4) 2_655 . ?
C1 Re1 Cl2 102.28(9) . . ?
C1 Re1 Cl2 86.02(8) 2_655 . ?
C1 Re1 Cl2 86.02(8) . 2_655 ?
C1 Re1 Cl2 102.28(9) 2_655 2_655 ?
C1 Re1 Cl1 167.21(8) . 2_655 ?
C1 Re1 Cl1 88.24(8) . . ?
C1 Re1 Cl1 88.24(8) 2_655 2_655 ?
C1 Re1 Cl1 167.21(8) 2_655 . ?
C1 Re1 C1 101.82(16) . 2_655 ?
C2 Re1 Cl2 108.08(9) . 2_655 ?
C2 Re1 Cl2 108.08(9) 2_655 . ?
C2 Re1 Cl2 84.43(9) 2_655 2_655 ?
C2 Re1 Cl2 84.43(9) . . ?
C2 Re1 Cl1 152.97(8) 2_655 . ?
C2 Re1 Cl1 120.97(8) 2_655 2_655 ?
C2 Re1 Cl1 120.97(8) . . ?
C2 Re1 Cl1 152.96(8) . 2_655 ?
C2 Re1 C1 39.20(11) . . ?
C2 Re1 C1 65.90(11) 2_655 . ?
C2 Re1 C1 65.90(11) . 2_655 ?
C2 Re1 C1 39.20(11) 2_655 2_655 ?
C2 Re1 C2 40.46(17) . 2_655 ?
C1 P1 C11 104.30(15) . . ?
C1 P1 C21 119.21(15) . . ?
C1 P1 C31 111.03(16) . . ?
C21 P1 C11 109.33(17) . . ?
C21 P1 C31 105.92(17) . . ?
C31 P1 C11 106.43(15) . . ?
Re1 C1 H1 105.7 . . ?
P1 C1 Re1 134.51(17) . . ?
P1 C1 H1 105.7 . . ?
C2 C1 Re1 68.84(16) . . ?
C2 C1 P1 130.6(2) . . ?
C2 C1 H1 105.7 . . ?
C1 C2 Re1 71.96(17) . . ?
C1 C2 C2 106.7(3) . 2_655 ?
C1 C2 C3 131.8(3) . . ?
C2 C2 Re1 69.77(8) 2_655 . ?
C2 C2 C3 120.0(3) 2_655 . ?
C3 C2 Re1 133.5(2) . . ?
C4 C3 C2 117.3(3) . . ?
C8 C3 C2 125.0(3) . . ?
C8 C3 C4 117.7(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.1(4) . . ?
C7 C8 H8 120.0 . . ?
C12 C11 P1 120.6(3) . . ?
C12 C11 C16 119.4(3) . . ?
C16 C11 P1 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C22 C21 P1 120.4(3) . . ?
C26 C21 P1 119.1(3) . . ?
C26 C21 C22 120.4(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.4(4) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C32 C31 P1 117.2(3) . . ?
C36 C31 P1 122.2(3) . . ?
C36 C31 C32 120.5(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.2(4) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
Cl2S Cl2A C1S 72.4(10) . . ?
Cl2A Cl2S C1S 78.4(10) . . ?
Cl1S C1S Cl2A 108.6(8) . . ?
Cl2S C1S Cl1S 113.1(5) . . ?
Cl2S C1S Cl2A 29.2(8) . . ?
Cl4S C2S Cl3S 146(6) . . ?
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 Cl2 2.4016(8) 2_655 ?
Re1 Cl2 2.4017(8) . ?
Re1 Cl1 2.4200(8) 2_655 ?
Re1 Cl1 2.4200(8) . ?
Re1 C1 2.193(3) 2_655 ?
Re1 C1 2.193(3) . ?
Re1 C2 2.151(3) 2_655 ?
Re1 C2 2.150(3) . ?
P1 C1 1.787(3) . ?
P1 C11 1.802(4) . ?
P1 C21 1.800(4) . ?
P1 C31 1.802(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.457(4) . ?
C2 C2 1.487(6) 2_655 ?
C2 C3 1.493(4) . ?
C3 C4 1.401(5) . ?
C3 C8 1.399(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(5) . ?
C8 H8 0.9500 . ?
C11 C12 1.391(5) . ?
C11 C16 1.402(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C16 H16 0.9500 . ?
C21 C22 1.394(5) . ?
C21 C26 1.389(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(6) . ?
C26 H26 0.9500 . ?
C31 C32 1.402(5) . ?
C31 C36 1.384(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(5) . ?
C36 H36 0.9500 . ?
Cl1S C1S 1.747(8) . ?
Cl2A Cl2S 0.89(3) . ?
Cl2A C1S 1.790(14) . ?
Cl2S C1S 1.742(8) . ?
Cl3S C2S 1.41(3) . ?
Cl4S C2S 1.41(3) . ?
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 -61.49(13) . . . 2_655 ?
Re1 C1 C2 C3 132.9(4) . . . . ?
Re1 C2 C3 C4 -116.8(3) . . . . ?
Re1 C2 C3 C8 66.0(4) . . . . ?
P1 C1 C2 Re1 -131.2(3) . . . . ?
P1 C1 C2 C2 167.4(2) . . . 2_655 ?
P1 C1 C2 C3 1.7(5) . . . . ?
P1 C11 C12 C13 -177.2(3) . . . . ?
P1 C11 C16 C15 177.5(3) . . . . ?
P1 C21 C22 C23 -177.8(4) . . . . ?
P1 C21 C26 C25 178.2(3) . . . . ?
P1 C31 C32 C33 -176.7(3) . . . . ?
P1 C31 C36 C35 176.1(3) . . . . ?
C1 P1 C11 C12 63.5(3) . . . . ?
C1 P1 C11 C16 -112.4(3) . . . . ?
C1 P1 C21 C22 -123.7(3) . . . . ?
C1 P1 C21 C26 58.9(3) . . . . ?
C1 P1 C31 C32 -164.2(3) . . . . ?
C1 P1 C31 C36 19.2(4) . . . . ?
C1 C2 C3 C4 137.1(3) . . . . ?
C1 C2 C3 C8 -40.1(5) . . . . ?
C2 C2 C3 C4 -26.9(4) 2_655 . . . ?
C2 C2 C3 C8 155.9(3) 2_655 . . . ?
C2 C3 C4 C5 -175.9(3) . . . . ?
C2 C3 C8 C7 174.5(3) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C3 C8 C7 -2.7(5) . . . . ?
C4 C5 C6 C7 -1.7(6) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
C6 C7 C8 C3 1.9(6) . . . . ?
C8 C3 C4 C5 1.5(5) . . . . ?
C11 P1 C1 Re1 178.9(2) . . . . ?
C11 P1 C1 C2 -81.0(3) . . . . ?
C11 P1 C21 C22 -4.0(4) . . . . ?
C11 P1 C21 C26 178.6(3) . . . . ?
C11 P1 C31 C32 82.9(3) . . . . ?
C11 P1 C31 C36 -93.8(3) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C12 C11 C16 C15 1.6(5) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C11 -0.9(6) . . . . ?
C16 C11 C12 C13 -1.3(6) . . . . ?
C21 P1 C1 Re1 -58.8(3) . . . . ?
C21 P1 C1 C2 41.2(4) . . . . ?
C21 P1 C11 C12 -65.1(3) . . . . ?
C21 P1 C11 C16 119.0(3) . . . . ?
C21 P1 C31 C32 -33.4(3) . . . . ?
C21 P1 C31 C36 149.9(3) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C22 C21 C26 C25 0.8(6) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C24 C25 C26 C21 -0.5(6) . . . . ?
C26 C21 C22 C23 -0.5(6) . . . . ?
C31 P1 C1 Re1 64.6(3) . . . . ?
C31 P1 C1 C2 164.7(3) . . . . ?
C31 P1 C11 C12 -179.1(3) . . . . ?
C31 P1 C11 C16 5.1(3) . . . . ?
C31 P1 C21 C22 110.3(3) . . . . ?
C31 P1 C21 C26 -67.1(3) . . . . ?
C31 C32 C33 C34 0.7(6) . . . . ?
C32 C31 C36 C35 -0.5(6) . . . . ?
C32 C33 C34 C35 -0.9(6) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
C34 C35 C36 C31 0.3(7) . . . . ?
C36 C31 C32 C33 0.0(6) . . . . ?
Cl2A Cl2S C1S Cl1S -87.1(16) . . . . ?
Cl2S Cl2A C1S Cl1S 104.1(13) . . . . ?
