#------------------------------------------------------------------------------
#$Date: 2022-05-03 01:04:14 +0300 (Tue, 03 May 2022) $
#$Revision: 274799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130034.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_7130034
loop_
_publ_author_name
'Bai, Wei'
'Sun, Yue'
'Wang, Yilun'
'Zhou, Yan'
'Zhao, Yue'
'Bao, Xiao'
'Yang, Li'
_publ_section_title
;
 An aromatic dimetallapolycyclic complex with two rhenapyrylium rings
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01789J
_journal_year                    2022
_chemical_formula_moiety         'C39 H34 Cl3 O P2 Re, C H2 Cl2'
_chemical_formula_sum            'C40 H36 Cl5 O P2 Re'
_chemical_formula_weight         958.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-04-23
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-04-24 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.1060(10)
_cell_angle_beta                 96.7000(10)
_cell_angle_gamma                102.4130(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3695(6)
_cell_length_b                   12.1973(8)
_cell_length_c                   16.6779(10)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.28
_cell_volume                     2021.8(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53167
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.242
_exptl_absorpt_coefficient_mu    3.445
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.964
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8752
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0304P)²+5.5497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8491
_reflns_number_total             8752
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01789j2.cif
_cod_data_source_block           baiwei26
_cod_database_code               7130034
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: Cl4(0.5) Cl5(0.5) C40(0.5) H40A(0.5) H40B(0.5) Cl6(0.5) Cl7(0.5)
 C41(0.5) H41A(0.5) H41B(0.5)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.87393(2) 0.52818(2) 0.69805(2) 0.01184(4) Uani 1 1 d . . . . .
Cl1 Cl 1.00129(7) 0.72964(6) 0.72876(4) 0.01972(14) Uani 1 1 d . . . . .
Cl2 Cl 0.70945(7) 0.60370(6) 0.76660(4) 0.01814(13) Uani 1 1 d . . . . .
Cl3 Cl 0.78152(7) 0.57867(6) 0.57108(4) 0.01827(13) Uani 1 1 d . . . . .
P1 P 0.96356(7) 0.51301(6) 0.83440(4) 0.01453(14) Uani 1 1 d . . . . .
P2 P 0.57634(7) 0.33486(6) 0.60749(4) 0.01333(13) Uani 1 1 d . . . . .
O1 O 1.0415(2) 0.52327(17) 0.64966(12) 0.0161(4) Uani 1 1 d . . . . .
C1 C 0.7195(3) 0.3739(2) 0.68563(17) 0.0140(5) Uani 1 1 d . . . . .
H1 H 0.697404 0.354113 0.739635 0.017 Uiso 1 1 calc R U . . .
C2 C 0.8517(3) 0.3664(2) 0.67407(16) 0.0138(5) Uani 1 1 d . . . . .
C3 C 0.9260(3) 0.2857(2) 0.64924(17) 0.0156(5) Uani 1 1 d . . . . .
C4 C 1.0474(3) 0.3278(3) 0.62095(18) 0.0177(6) Uani 1 1 d . . . . .
C5 C 1.0961(3) 0.4460(3) 0.62176(18) 0.0175(6) Uani 1 1 d . . . . .
H5 H 1.176173 0.469175 0.599588 0.021 Uiso 1 1 calc R U . . .
C6 C 1.1220(3) 0.2522(3) 0.5881(2) 0.0229(6) Uani 1 1 d . . . . .
H6 H 1.201021 0.281547 0.566597 0.028 Uiso 1 1 calc R U . . .
C7 C 1.0810(3) 0.1387(3) 0.5871(2) 0.0258(7) Uani 1 1 d . . . . .
H7 H 1.131781 0.089415 0.564841 0.031 Uiso 1 1 calc R U . . .
C8 C 0.9634(3) 0.0922(3) 0.6190(2) 0.0215(6) Uani 1 1 d . . . . .
C9 C 0.9254(3) -0.0257(3) 0.6224(2) 0.0269(7) Uani 1 1 d . . . . .
H9 H 0.980337 -0.073834 0.604033 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8116(4) -0.0714(3) 0.6516(2) 0.0288(7) Uani 1 1 d . . . . .
H10 H 0.787858 -0.150598 0.653633 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7294(3) -0.0008(3) 0.6787(2) 0.0257(7) Uani 1 1 d . . . . .
H11 H 0.649121 -0.032934 0.697953 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7643(3) 0.1144(3) 0.67750(19) 0.0206(6) Uani 1 1 d . . . . .
H12 H 0.708169 0.160873 0.696611 0.025 Uiso 1 1 calc R U . . .
C13 C 0.8824(3) 0.1649(2) 0.64834(18) 0.0174(6) Uani 1 1 d . . . . .
C14 C 0.9952(3) 0.6420(3) 0.90841(18) 0.0204(6) Uani 1 1 d . . . . .
H14A H 1.069526 0.698377 0.895555 0.031 Uiso 1 1 calc R U . . .
H14B H 1.017955 0.624589 0.963367 0.031 Uiso 1 1 calc R U . . .
H14C H 0.915002 0.672564 0.906172 0.031 Uiso 1 1 calc R U . . .
C15 C 0.8550(3) 0.4077(3) 0.87947(17) 0.0185(6) Uani 1 1 d . . . . .
C16 C 0.7695(3) 0.4422(3) 0.93163(19) 0.0226(6) Uani 1 1 d . . . . .
H16 H 0.774773 0.520853 0.946865 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6775(3) 0.3631(3) 0.9612(2) 0.0298(7) Uani 1 1 d . . . . .
H17 H 0.620662 0.387649 0.996745 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6682(4) 0.2473(3) 0.9388(2) 0.0336(8) Uani 1 1 d . . . . .
H18 H 0.605623 0.192877 0.959363 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7506(4) 0.2122(3) 0.8865(2) 0.0309(7) Uani 1 1 d . . . . .
H19 H 0.743855 0.133404 0.870816 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8430(3) 0.2913(3) 0.85677(19) 0.0235(6) Uani 1 1 d . . . . .
H20 H 0.898612 0.266089 0.820629 0.028 Uiso 1 1 calc R U . . .
C21 C 1.1290(3) 0.4815(3) 0.84178(17) 0.0182(6) Uani 1 1 d . . . . .
C22 C 1.1654(3) 0.3923(3) 0.8761(2) 0.0253(7) Uani 1 1 d . . . . .
H22 H 1.100850 0.339901 0.896901 0.030 Uiso 1 1 calc R U . . .
C23 C 1.2955(4) 0.3794(3) 0.8800(3) 0.0340(8) Uani 1 1 d . . . . .
H23 H 1.319031 0.317043 0.902115 0.041 Uiso 1 1 calc R U . . .
C24 C 1.3922(3) 0.4576(3) 0.8515(2) 0.0306(8) Uani 1 1 d . . . . .
H24 H 1.481797 0.449644 0.855548 0.037 Uiso 1 1 calc R U . . .
C25 C 1.3572(3) 0.5460(3) 0.8177(2) 0.0271(7) Uani 1 1 d . . . . .
H25 H 1.422558 0.599283 0.798114 0.033 Uiso 1 1 calc R U . . .
C26 C 1.2258(3) 0.5578(3) 0.81202(19) 0.0224(6) Uani 1 1 d . . . . .
H26 H 1.201885 0.618391 0.787663 0.027 Uiso 1 1 calc R U . . .
C27 C 0.4787(3) 0.4397(2) 0.61495(19) 0.0181(6) Uani 1 1 d . . . . .
H27A H 0.407657 0.422718 0.567913 0.027 Uiso 1 1 calc R U . . .
H27B H 0.536141 0.515032 0.615563 0.027 Uiso 1 1 calc R U . . .
H27C H 0.438996 0.438538 0.665450 0.027 Uiso 1 1 calc R U . . .
C28 C 0.4731(3) 0.2066(2) 0.63100(18) 0.0176(6) Uani 1 1 d . . . . .
C29 C 0.4317(3) 0.2111(3) 0.7075(2) 0.0255(7) Uani 1 1 d . . . . .
H29 H 0.453997 0.280779 0.744091 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3577(4) 0.1135(3) 0.7308(2) 0.0337(8) Uani 1 1 d . . . . .
H30 H 0.330361 0.116830 0.783313 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3240(4) 0.0122(3) 0.6776(2) 0.0307(7) Uani 1 1 d . . . . .
H31 H 0.273135 -0.054160 0.693228 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3647(3) 0.0078(3) 0.6012(2) 0.0269(7) Uani 1 1 d . . . . .
H32 H 0.341788 -0.061913 0.564641 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4385(3) 0.1040(3) 0.5776(2) 0.0202(6) Uani 1 1 d . . . . .
H33 H 0.465546 0.100098 0.525044 0.024 Uiso 1 1 calc R U . . .
C34 C 0.6051(3) 0.3066(2) 0.50353(17) 0.0158(5) Uani 1 1 d . . . . .
C35 C 0.4947(3) 0.2836(2) 0.44201(18) 0.0192(6) Uani 1 1 d . . . . .
H35 H 0.408147 0.281864 0.456055 0.023 Uiso 1 1 calc R U . . .
C36 C 0.5113(3) 0.2635(3) 0.36047(19) 0.0219(6) Uani 1 1 d . . . . .
H36 H 0.436409 0.249382 0.318805 0.026 Uiso 1 1 calc R U . . .
C37 C 0.6364(3) 0.2638(3) 0.33998(19) 0.0225(6) Uani 1 1 d . . . . .
H37 H 0.647288 0.249020 0.284201 0.027 Uiso 1 1 calc R U . . .
C38 C 0.7468(3) 0.2858(2) 0.40060(19) 0.0211(6) Uani 1 1 d . . . . .
H38 H 0.832801 0.285726 0.386215 0.025 Uiso 1 1 calc R U . . .
C39 C 0.7313(3) 0.3079(2) 0.48183(19) 0.0187(6) Uani 1 1 d . . . . .
H39 H 0.807007 0.324028 0.523086 0.022 Uiso 1 1 calc R U . . .
Cl4 Cl 0.3471(3) 0.2494(2) 0.04209(14) 0.0532(5) Uani 0.5 1 d . . P . .
Cl5 Cl 0.4514(3) 0.0978(2) 0.13729(15) 0.0528(5) Uani 0.5 1 d . . P . .
C40 C 0.3146(8) 0.1450(5) 0.1076(5) 0.0343(16) Uani 0.5 1 d . U P . .
H40A H 0.282272 0.177951 0.156535 0.041 Uiso 0.5 1 calc R U P . .
H40B H 0.243015 0.080011 0.078694 0.041 Uiso 0.5 1 calc R U P . .
Cl6 Cl 1.0314(4) 1.0804(2) 0.8926(3) 0.1104(17) Uani 0.5 1 d . . P . .
Cl7 Cl 1.2328(3) 0.9486(2) 0.90214(17) 0.0694(8) Uani 0.5 1 d . . P . .
C41 C 1.0766(16) 0.9600(13) 0.8795(11) 0.105(5) Uani 0.5 1 d . U P . .
H41A H 1.047942 0.927495 0.821132 0.126 Uiso 0.5 1 calc R U P . .
H41B H 1.022180 0.908802 0.910909 0.126 Uiso 0.5 1 calc R U P . .
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'
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
_geom_angle_publ_flag
Cl2 Re1 Cl1 82.83(2) . . ?
Cl3 Re1 Cl1 85.41(2) . . ?
Cl3 Re1 Cl2 89.45(2) . . ?
P1 Re1 Cl1 86.03(2) . . ?
P1 Re1 Cl2 83.24(2) . . ?
P1 Re1 Cl3 169.37(2) . . ?
O1 Re1 Cl1 77.24(6) . . ?
O1 Re1 Cl2 160.06(6) . . ?
O1 Re1 Cl3 88.23(6) . . ?
O1 Re1 P1 96.00(6) . . ?
O1 Re1 C1 119.18(9) . . ?
C1 Re1 Cl1 163.47(7) . . ?
C1 Re1 Cl2 80.71(7) . . ?
C1 Re1 Cl3 92.81(7) . . ?
C1 Re1 P1 93.61(7) . . ?
C2 Re1 Cl1 155.69(8) . . ?
C2 Re1 Cl2 119.18(8) . . ?
C2 Re1 Cl3 103.78(8) . . ?
C2 Re1 P1 86.56(8) . . ?
C2 Re1 O1 80.56(10) . . ?
C2 Re1 C1 40.33(11) . . ?
C14 P1 Re1 115.57(10) . . ?
C14 P1 C21 101.46(14) . . ?
C15 P1 Re1 113.09(10) . . ?
C15 P1 C14 104.14(14) . . ?
C15 P1 C21 108.29(14) . . ?
C21 P1 Re1 113.25(10) . . ?
C1 P2 C27 110.30(13) . . ?
C1 P2 C28 105.91(13) . . ?
C1 P2 C34 117.50(13) . . ?
C27 P2 C28 105.88(14) . . ?
C27 P2 C34 108.89(14) . . ?
C34 P2 C28 107.68(14) . . ?
C5 O1 Re1 135.80(19) . . ?
Re1 C1 H1 112.4 . . ?
P2 C1 Re1 124.23(14) . . ?
P2 C1 H1 112.4 . . ?
C2 C1 Re1 60.70(15) . . ?
C2 C1 P2 125.3(2) . . ?
C2 C1 H1 112.4 . . ?
C1 C2 Re1 78.97(16) . . ?
C1 C2 C3 141.2(3) . . ?
C3 C2 Re1 139.5(2) . . ?
C2 C3 C13 124.3(3) . . ?
C4 C3 C2 117.0(3) . . ?
C4 C3 C13 118.7(3) . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 C6 120.7(3) . . ?
C5 C4 C6 118.2(3) . . ?
O1 C5 C4 125.3(3) . . ?
O1 C5 H5 117.3 . . ?
C4 C5 H5 117.3 . . ?
C4 C6 H6 119.7 . . ?
C7 C6 C4 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C13 119.8(3) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 C13 119.3(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C3 119.0(3) . . ?
C12 C13 C3 123.2(3) . . ?
C12 C13 C8 117.8(3) . . ?
P1 C14 H14A 109.5 . . ?
P1 C14 H14B 109.5 . . ?
P1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 119.7(2) . . ?
C20 C15 P1 121.7(2) . . ?
C20 C15 C16 118.3(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 P1 125.9(2) . . ?
C22 C21 C26 118.9(3) . . ?
C26 C21 P1 115.2(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
P2 C27 H27A 109.5 . . ?
P2 C27 H27B 109.5 . . ?
P2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P2 117.6(2) . . ?
C29 C28 C33 119.3(3) . . ?
C33 C28 P2 123.1(2) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C35 C34 P2 117.7(2) . . ?
C39 C34 P2 123.2(2) . . ?
C39 C34 C35 119.1(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
Cl4 C40 H40A 109.2 . . ?
Cl4 C40 H40B 109.2 . . ?
Cl5 C40 Cl4 112.2(5) . . ?
Cl5 C40 H40A 109.2 . . ?
Cl5 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
Cl6 C41 Cl7 123.4(10) . . ?
Cl6 C41 H41A 106.5 . . ?
Cl6 C41 H41B 106.5 . . ?
Cl7 C41 H41A 106.5 . . ?
Cl7 C41 H41B 106.5 . . ?
H41A C41 H41B 106.5 . . ?
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 Cl1 2.4860(7) . ?
Re1 Cl2 2.4360(7) . ?
Re1 Cl3 2.4259(7) . ?
Re1 P1 2.3987(7) . ?
Re1 O1 2.008(2) . ?
Re1 C1 2.163(3) . ?
Re1 C2 1.922(3) . ?
P1 C14 1.819(3) . ?
P1 C15 1.816(3) . ?
P1 C21 1.831(3) . ?
P2 C1 1.794(3) . ?
P2 C27 1.795(3) . ?
P2 C28 1.810(3) . ?
P2 C34 1.797(3) . ?
O1 C5 1.268(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.426(4) . ?
C2 C3 1.427(4) . ?
C3 C4 1.412(4) . ?
C3 C13 1.442(4) . ?
C4 C5 1.419(4) . ?
C4 C6 1.425(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.356(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(5) . ?
C8 C9 1.418(4) . ?
C8 C13 1.428(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.415(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.403(4) . ?
C15 C20 1.398(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 C26 1.396(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(4) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.392(4) . ?
C28 C33 1.395(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(4) . ?
C34 C39 1.396(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(4) . ?
C39 H39 0.9500 . ?
Cl4 C40 1.782(8) . ?
Cl5 C40 1.687(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
Cl6 C41 1.633(14) . ?
Cl7 C41 1.659(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
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 C15 C16 -97.4(2) . . . . ?
Re1 P1 C15 C20 75.4(3) . . . . ?
Re1 P1 C21 C22 -126.3(3) . . . . ?
Re1 P1 C21 C26 55.8(2) . . . . ?
Re1 O1 C5 C4 -3.1(5) . . . . ?
Re1 C1 C2 C3 -173.6(4) . . . . ?
Re1 C2 C3 C4 -12.3(5) . . . . ?
Re1 C2 C3 C13 170.2(2) . . . . ?
P1 C15 C16 C17 174.3(2) . . . . ?
P1 C15 C20 C19 -174.2(3) . . . . ?
P1 C21 C22 C23 -178.2(3) . . . . ?
P1 C21 C26 C25 177.0(2) . . . . ?
P2 C1 C2 Re1 113.1(2) . . . . ?
P2 C1 C2 C3 -60.5(5) . . . . ?
P2 C28 C29 C30 -176.8(3) . . . . ?
P2 C28 C33 C32 176.8(2) . . . . ?
P2 C34 C35 C36 178.7(2) . . . . ?
P2 C34 C39 C38 -179.7(2) . . . . ?
C1 P2 C28 C29 57.1(3) . . . . ?
C1 P2 C28 C33 -120.2(3) . . . . ?
C1 P2 C34 C35 -175.8(2) . . . . ?
C1 P2 C34 C39 3.4(3) . . . . ?
C1 C2 C3 C4 158.0(3) . . . . ?
C1 C2 C3 C13 -19.5(6) . . . . ?
C2 C3 C4 C5 3.4(4) . . . . ?
C2 C3 C4 C6 -174.3(3) . . . . ?
C2 C3 C13 C8 177.5(3) . . . . ?
C2 C3 C13 C12 -4.4(5) . . . . ?
C3 C4 C5 O1 2.9(5) . . . . ?
C3 C4 C6 C7 -3.4(5) . . . . ?
C4 C3 C13 C8 0.1(4) . . . . ?
C4 C3 C13 C12 178.1(3) . . . . ?
C4 C6 C7 C8 -0.2(5) . . . . ?
C5 C4 C6 C7 178.9(3) . . . . ?
C6 C4 C5 O1 -179.3(3) . . . . ?
C6 C7 C8 C9 -176.2(3) . . . . ?
C6 C7 C8 C13 3.6(5) . . . . ?
C7 C8 C9 C10 -178.9(3) . . . . ?
C7 C8 C13 C3 -3.5(4) . . . . ?
C7 C8 C13 C12 178.3(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C8 C13 C3 176.3(3) . . . . ?
C9 C8 C13 C12 -1.9(4) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C3 -177.2(3) . . . . ?
C11 C12 C13 C8 0.9(5) . . . . ?
C13 C3 C4 C5 -178.9(3) . . . . ?
C13 C3 C4 C6 3.3(4) . . . . ?
C13 C8 C9 C10 1.4(5) . . . . ?
C14 P1 C15 C16 28.8(3) . . . . ?
C14 P1 C15 C20 -158.3(3) . . . . ?
C14 P1 C21 C22 109.2(3) . . . . ?
C14 P1 C21 C26 -68.6(3) . . . . ?
C15 P1 C21 C22 0.0(3) . . . . ?
C15 P1 C21 C26 -177.9(2) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C15 C20 C19 -1.3(5) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
C20 C15 C16 C17 1.3(5) . . . . ?
C21 P1 C15 C16 136.2(2) . . . . ?
C21 P1 C15 C20 -50.9(3) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C22 C21 C26 C25 -1.0(5) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C21 1.1(5) . . . . ?
C26 C21 C22 C23 -0.4(5) . . . . ?
C27 P2 C1 Re1 -60.6(2) . . . . ?
C27 P2 C1 C2 -136.5(2) . . . . ?
C27 P2 C28 C29 -60.1(3) . . . . ?
C27 P2 C28 C33 122.6(3) . . . . ?
C27 P2 C34 C35 -49.5(3) . . . . ?
C27 P2 C34 C39 129.7(2) . . . . ?
C28 P2 C1 Re1 -174.75(16) . . . . ?
C28 P2 C1 C2 109.3(3) . . . . ?
C28 P2 C34 C35 64.9(3) . . . . ?
C28 P2 C34 C39 -115.9(3) . . . . ?
C28 C29 C30 C31 -0.6(6) . . . . ?
C29 C28 C33 C32 -0.5(5) . . . . ?
C29 C30 C31 C32 0.3(6) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C32 C33 C28 0.3(5) . . . . ?
C33 C28 C29 C30 0.7(5) . . . . ?
C34 P2 C1 Re1 65.0(2) . . . . ?
C34 P2 C1 C2 -10.9(3) . . . . ?
C34 P2 C28 C29 -176.4(2) . . . . ?
C34 P2 C28 C33 6.3(3) . . . . ?
C34 C35 C36 C37 1.2(4) . . . . ?
C35 C34 C39 C38 -0.5(4) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C37 C38 C39 C34 0.9(4) . . . . ?
C39 C34 C35 C36 -0.6(4) . . . . ?
