# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_baiwei21
_database_code_depnum_ccdc_archive 'CCDC 2128119'
loop_
_audit_author_name
_audit_author_address
'Yan Zhou'
;Guangxi University for Nationalities
China
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2022-06-10 downloaded from the CCDC.
;
_audit_creation_date             2021-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H32 Cl3 O P2 Re'
_chemical_formula_sum            'C34 H31 Cl3 O P2 Re'
_chemical_formula_weight         810.08
_chemical_melting_point          ?
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'
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.653(3)
_cell_length_b                   9.994(3)
_cell_length_c                   17.068(5)
_cell_angle_alpha                96.175(11)
_cell_angle_beta                 99.797(11)
_cell_angle_gamma                95.144(11)
_cell_volume                     1603.3(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.02
_cell_measurement_theta_min      3.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1275 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.7222.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20984
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_min         1.220
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5242
_reflns_number_total             5785
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.699
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.088
_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)+(0.0453P)²+2.6045P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          
;
 ?
;
_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.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.71307(2) 0.67572(2) 0.74298(2) 0.03040(9) Uani 1 1 d . . . . .
Cl1 Cl 0.67116(13) 0.91049(13) 0.74597(8) 0.0353(3) Uani 1 1 d . . . . .
Cl2 Cl 0.45295(12) 0.61879(15) 0.72126(8) 0.0379(3) Uani 1 1 d . . . . .
Cl3 Cl 0.74859(13) 0.69251(13) 0.88525(6) 0.0306(3) Uani 1 1 d . . . . .
P1 P 1.11537(12) 0.88148(12) 0.83916(7) 0.0258(3) Uani 1 1 d . . . . .
P2 P 0.72141(12) 0.43284(12) 0.74730(6) 0.0212(2) Uani 1 1 d . . . . .
O1 O 0.6974(3) 0.6637(3) 0.62515(18) 0.0275(7) Uani 1 1 d . . . . .
C1 C 0.9140(5) 0.6936(5) 0.7340(3) 0.0268(10) Uani 1 1 d . . . . .
C2 C 0.9420(5) 0.6835(5) 0.6532(3) 0.0277(10) Uani 1 1 d . . . . .
C3 C 0.8178(5) 0.6688(5) 0.5963(3) 0.0289(10) Uani 1 1 d . . . . .
C4 C 0.8179(7) 0.6564(6) 0.5140(3) 0.0424(14) Uani 1 1 d . . . . .
H4 H 0.7324 0.6443 0.4758 0.051 Uiso 1 1 calc R . . . .
C5 C 0.9496(8) 0.6627(6) 0.4906(4) 0.0541(18) Uani 1 1 d . . . . .
H5 H 0.9538 0.6573 0.4351 0.065 Uiso 1 1 calc R . . . .
C6 C 1.0750(7) 0.6766(6) 0.5462(4) 0.0520(17) Uani 1 1 d . . . . .
H6 H 1.1631 0.6792 0.5283 0.062 Uiso 1 1 calc R . . . .
C7 C 1.0721(6) 0.6866(5) 0.6267(3) 0.0381(12) Uani 1 1 d . . . . .
H7 H 1.1580 0.6956 0.6644 0.046 Uiso 1 1 calc R . . . .
C8 C 1.0403(5) 0.7093(5) 0.8033(3) 0.0299(10) Uani 1 1 d . . . . .
H8A H 1.1152 0.6581 0.7858 0.036 Uiso 1 1 calc R . . . .
H8B H 1.0100 0.6675 0.8485 0.036 Uiso 1 1 calc R . . . .
C9 C 1.2599(5) 0.8666(5) 0.9182(3) 0.0291(10) Uani 1 1 d . . . . .
C10 C 1.3510(5) 0.7677(6) 0.9105(3) 0.0359(12) Uani 1 1 d . . . . .
H10 H 1.3429 0.7118 0.8610 0.043 Uiso 1 1 calc R . . . .
C11 C 1.4530(6) 0.7508(6) 0.9748(3) 0.0437(14) Uani 1 1 d . . . . .
H11 H 1.5146 0.6828 0.9691 0.052 Uiso 1 1 calc R . . . .
C12 C 1.4668(6) 0.8315(7) 1.0473(3) 0.0443(14) Uani 1 1 d . . . . .
H12 H 1.5370 0.8187 1.0912 0.053 Uiso 1 1 calc R . . . .
C13 C 1.3783(6) 0.9305(7) 1.0555(3) 0.0463(15) Uani 1 1 d . . . . .
H13 H 1.3873 0.9861 1.1053 0.056 Uiso 1 1 calc R . . . .
C14 C 1.2766(5) 0.9492(6) 0.9916(3) 0.0376(12) Uani 1 1 d . . . . .
H14 H 1.2171 1.0190 0.9974 0.045 Uiso 1 1 calc R . . . .
C15 C 0.9918(5) 0.9762(6) 0.8802(3) 0.0387(12) Uani 1 1 d . . . . .
H15A H 0.9624 0.9330 0.9245 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.9089 0.9794 0.8386 0.058 Uiso 1 1 calc GR . . . .
H15C H 1.0359 1.0685 0.9001 0.058 Uiso 1 1 calc GR . . . .
C16 C 1.1681(5) 0.9655(5) 0.7599(3) 0.0275(10) Uani 1 1 d . . . . .
C17 C 1.3097(5) 0.9817(5) 0.7512(3) 0.0305(11) Uani 1 1 d . . . . .
H17 H 1.3808 0.9502 0.7881 0.037 Uiso 1 1 calc R . . . .
C18 C 1.3445(6) 1.0447(6) 0.6872(3) 0.0379(12) Uani 1 1 d . . . . .
H18 H 1.4404 1.0571 0.6805 0.046 Uiso 1 1 calc R . . . .
C19 C 1.2404(6) 1.0892(6) 0.6334(3) 0.0408(13) Uani 1 1 d . . . . .
H19 H 1.2661 1.1338 0.5907 0.049 Uiso 1 1 calc R . . . .
C20 C 1.1012(6) 1.0707(5) 0.6402(4) 0.0417(13) Uani 1 1 d . . . . .
H20 H 1.0306 1.0992 0.6016 0.050 Uiso 1 1 calc R . . . .
C21 C 1.0636(6) 1.0096(5) 0.7044(3) 0.0365(12) Uani 1 1 d . . . . .
H21 H 0.9674 0.9979 0.7103 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6854(5) 0.3240(5) 0.6525(3) 0.0239(9) Uani 1 1 d . . . . .
C23 C 0.6000(5) 0.3627(6) 0.5850(3) 0.0334(11) Uani 1 1 d . . . . .
H23 H 0.5665 0.4493 0.5876 0.040 Uiso 1 1 calc R . . . .
C24 C 0.5655(5) 0.2740(6) 0.5152(3) 0.0382(12) Uani 1 1 d . . . . .
H24 H 0.5086 0.3003 0.4695 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6121(5) 0.1487(6) 0.5108(3) 0.0403(13) Uani 1 1 d . . . . .
H25 H 0.5886 0.0895 0.4620 0.048 Uiso 1 1 calc R . . . .
C26 C 0.6932(6) 0.1073(6) 0.5770(3) 0.0414(13) Uani 1 1 d . . . . .
H26 H 0.7237 0.0194 0.5741 0.050 Uiso 1 1 calc R . . . .
C27 C 0.7292(5) 0.1949(5) 0.6470(3) 0.0328(11) Uani 1 1 d . . . . .
H27 H 0.7850 0.1668 0.6924 0.039 Uiso 1 1 calc R . . . .
C28 C 0.8933(5) 0.3946(5) 0.7973(3) 0.0299(11) Uani 1 1 d . . . . .
C29 C 0.9194(8) 0.3843(6) 0.8795(3) 0.0516(16) Uani 1 1 d . . . . .
H29 H 0.8450 0.3876 0.9094 0.062 Uiso 1 1 calc R . . . .
C30 C 1.0572(10) 0.3692(7) 0.9172(5) 0.078(3) Uani 1 1 d . . . . .
H30 H 1.0763 0.3636 0.9732 0.094 Uiso 1 1 calc R . . . .
C31 C 1.1647(10) 0.3622(8) 0.8741(6) 0.087(3) Uani 1 1 d . . . . .
H31 H 1.2574 0.3524 0.9007 0.104 Uiso 1 1 calc R . . . .
C32 C 1.1403(7) 0.3691(7) 0.7949(5) 0.063(2) Uani 1 1 d . . . . .
H32 H 1.2156 0.3629 0.7659 0.076 Uiso 1 1 calc R . . . .
C33 C 1.0036(5) 0.3854(5) 0.7543(4) 0.0394(13) Uani 1 1 d . . . . .
H33 H 0.9869 0.3901 0.6982 0.047 Uiso 1 1 calc R . . . .
C34 C 0.5968(6) 0.3569(6) 0.8024(3) 0.0440(14) Uani 1 1 d . . . . .
H34A H 0.6124 0.4044 0.8570 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.6107 0.2613 0.8046 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.5001 0.3638 0.7755 0.066 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4131(14) . ?
Re1 Cl2 2.4793(14) . ?
Re1 Cl3 2.3793(13) . ?
Re1 P2 2.4445(14) . ?
Re1 O1 1.981(3) . ?
Re1 C1 1.965(5) . ?
P1 C8 1.806(5) . ?
P1 C9 1.797(5) . ?
P1 C15 1.776(5) . ?
P1 C16 1.788(5) . ?
P2 C22 1.813(5) . ?
P2 C28 1.824(5) . ?
P2 C34 1.812(5) . ?
O1 C3 1.336(5) . ?
C1 C2 1.445(7) . ?
C1 C8 1.531(7) . ?
C2 C3 1.394(7) . ?
C2 C7 1.404(6) . ?
C3 C4 1.398(7) . ?
C4 C5 1.394(8) . ?
C5 C6 1.392(10) . ?
C6 C7 1.372(8) . ?
C9 C10 1.391(7) . ?
C9 C14 1.400(7) . ?
C10 C11 1.379(8) . ?
C11 C12 1.382(9) . ?
C12 C13 1.374(9) . ?
C13 C14 1.380(8) . ?
C16 C17 1.397(7) . ?
C16 C21 1.398(7) . ?
C17 C18 1.392(7) . ?
C18 C19 1.380(8) . ?
C19 C20 1.366(8) . ?
C20 C21 1.394(8) . ?
C22 C23 1.409(6) . ?
C22 C27 1.391(7) . ?
C23 C24 1.380(7) . ?
C24 C25 1.367(8) . ?
C25 C26 1.385(8) . ?
C26 C27 1.376(7) . ?
C28 C29 1.400(7) . ?
C28 C33 1.396(8) . ?
C29 C30 1.404(10) . ?
C30 C31 1.372(13) . ?
C31 C32 1.343(13) . ?
C32 C33 1.414(8) . ?

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
Cl1 Re1 Cl2 87.49(5) . . ?
Cl1 Re1 P2 171.25(4) . . ?
Cl3 Re1 Cl1 91.37(4) . . ?
Cl3 Re1 Cl2 95.71(4) . . ?
Cl3 Re1 P2 85.39(4) . . ?
P2 Re1 Cl2 84.76(5) . . ?
O1 Re1 Cl1 89.10(10) . . ?
O1 Re1 Cl2 88.10(10) . . ?
O1 Re1 Cl3 176.17(9) . . ?
O1 Re1 P2 94.67(10) . . ?
C1 Re1 Cl1 99.27(14) . . ?
C1 Re1 Cl2 165.65(15) . . ?
C1 Re1 Cl3 96.75(14) . . ?
C1 Re1 P2 89.19(14) . . ?
C1 Re1 O1 79.42(17) . . ?
C9 P1 C8 104.7(2) . . ?
C15 P1 C8 111.2(2) . . ?
C15 P1 C9 108.5(2) . . ?
C15 P1 C16 107.8(3) . . ?
C16 P1 C8 111.1(2) . . ?
C16 P1 C9 113.4(2) . . ?
C22 P2 Re1 117.39(15) . . ?
C22 P2 C28 104.9(2) . . ?
C28 P2 Re1 112.15(16) . . ?
C34 P2 Re1 114.2(2) . . ?
C34 P2 C22 102.6(2) . . ?
C34 P2 C28 104.2(3) . . ?
C3 O1 Re1 117.2(3) . . ?
C2 C1 Re1 115.4(3) . . ?
C2 C1 C8 118.1(4) . . ?
C8 C1 Re1 126.4(3) . . ?
C3 C2 C1 112.0(4) . . ?
C3 C2 C7 118.7(5) . . ?
C7 C2 C1 129.3(5) . . ?
O1 C3 C2 115.9(4) . . ?
O1 C3 C4 121.6(5) . . ?
C2 C3 C4 122.4(5) . . ?
C5 C4 C3 116.8(6) . . ?
C6 C5 C4 121.8(5) . . ?
C7 C6 C5 120.3(5) . . ?
C6 C7 C2 119.9(6) . . ?
C1 C8 P1 115.2(3) . . ?
C10 C9 P1 121.4(4) . . ?
C10 C9 C14 118.5(5) . . ?
C14 C9 P1 120.0(4) . . ?
C11 C10 C9 120.1(5) . . ?
C10 C11 C12 120.8(5) . . ?
C13 C12 C11 119.7(5) . . ?
C12 C13 C14 120.0(5) . . ?
C13 C14 C9 120.8(5) . . ?
C17 C16 P1 121.1(4) . . ?
C17 C16 C21 120.3(5) . . ?
C21 C16 P1 118.6(4) . . ?
C18 C17 C16 118.7(5) . . ?
C19 C18 C17 120.3(5) . . ?
C20 C19 C18 121.5(5) . . ?
C19 C20 C21 119.4(5) . . ?
C20 C21 C16 119.8(5) . . ?
C23 C22 P2 120.5(4) . . ?
C27 C22 P2 120.6(3) . . ?
C27 C22 C23 118.5(4) . . ?
C24 C23 C22 119.5(5) . . ?
C25 C24 C23 120.8(5) . . ?
C24 C25 C26 120.6(5) . . ?
C27 C26 C25 119.2(5) . . ?
C26 C27 C22 121.3(5) . . ?
C29 C28 P2 120.9(5) . . ?
C33 C28 P2 119.5(4) . . ?
C33 C28 C29 119.3(5) . . ?
C28 C29 C30 119.0(7) . . ?
C31 C30 C29 120.8(7) . . ?
C32 C31 C30 120.7(7) . . ?
C31 C32 C33 120.7(8) . . ?
C28 C33 C32 119.4(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
