# 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. 
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data_baiwei8
_database_code_depnum_ccdc_archive 'CCDC 2045090'
loop_
_audit_author_name
_audit_author_address
'Yan Zhou'
;Guangxi University for Nationalities
China
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H32 Cl4 N P2 Re'
_chemical_formula_sum            'C35 H32 Cl4 N P2 Re'
_chemical_formula_weight         856.55
_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'
Cl Cl 0.1484 0.1585 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   17.0191(9)
_cell_length_b                   11.9932(6)
_cell_length_c                   17.2230(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.585(2)
_cell_angle_gamma                90
_cell_volume                     3332.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9106
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.495
_exptl_absorpt_coefficient_mu    4.090
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            81767
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.116
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                6936
_reflns_number_total             7271
_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, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00037(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0159
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0149P)²+3.1320P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0391
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.28674(2) 0.93561(2) 0.29970(2) 0.01195(3) Uani 1 1 d . . . . .
Cl1 Cl 0.33334(3) 0.90825(4) 0.44986(3) 0.02137(10) Uani 1 1 d . . . . .
Cl2 Cl 0.30217(3) 0.73527(4) 0.28864(3) 0.01889(9) Uani 1 1 d . . . . .
Cl3 Cl 0.14898(3) 0.89998(4) 0.31189(3) 0.01877(9) Uani 1 1 d . . . . .
Cl4 Cl 0.57051(3) 0.98097(5) 0.35771(3) 0.02812(12) Uani 1 1 d . . . . .
P1 P 0.21443(3) 0.85271(4) 0.08934(3) 0.01330(9) Uani 1 1 d . . . . .
P2 P 0.25508(3) 1.12370(4) 0.32806(3) 0.01405(10) Uani 1 1 d . . . . .
N1 N 0.41330(10) 0.94819(13) 0.33095(10) 0.0153(3) Uani 1 1 d . . . . .
C1 C 0.46646(12) 0.99436(16) 0.30142(11) 0.0162(4) Uani 1 1 d . . . . .
C2 C 0.44437(12) 1.05780(15) 0.22699(12) 0.0153(4) Uani 1 1 d . . . . .
C3 C 0.36023(12) 1.05605(15) 0.17659(11) 0.0142(4) Uani 1 1 d . . . . .
C4 C 0.29980(11) 1.00123(15) 0.20407(11) 0.0128(3) Uani 1 1 d . . . . .
C5 C 0.22009(12) 0.95245(15) 0.16805(11) 0.0129(3) Uani 1 1 d . . . . .
H5 H 0.1731 1.0069 0.1544 0.015 Uiso 1 1 calc R . . . .
C6 C 0.50258(13) 1.11775(17) 0.20135(12) 0.0197(4) Uani 1 1 d . . . . .
H6 H 0.5589 1.1203 0.2352 0.024 Uiso 1 1 calc R . . . .
C7 C 0.47832(13) 1.17276(17) 0.12741(13) 0.0225(4) Uani 1 1 d . . . . .
H7 H 0.5179 1.2143 0.1110 0.027 Uiso 1 1 calc R . . . .
C8 C 0.39601(13) 1.16806(17) 0.07619(13) 0.0221(4) Uani 1 1 d . . . . .
H8 H 0.3802 1.2051 0.0248 0.027 Uiso 1 1 calc R . . . .
C9 C 0.33796(12) 1.11004(16) 0.10007(12) 0.0173(4) Uani 1 1 d . . . . .
H9 H 0.2823 1.1063 0.0646 0.021 Uiso 1 1 calc R . . . .
C10 C 0.31596(12) 0.80391(17) 0.09607(12) 0.0182(4) Uani 1 1 d . . . . .
H10A H 0.3478 0.8650 0.0829 0.027 Uiso 1 1 calc GR . . . .
H10B H 0.3113 0.7427 0.0572 0.027 Uiso 1 1 calc GR . . . .
H10C H 0.3443 0.7773 0.1518 0.027 Uiso 1 1 calc GR . . . .
C11 C 0.17107(12) 0.92059(16) -0.00888(12) 0.0163(4) Uani 1 1 d . . . . .
C12 C 0.19714(13) 0.89181(17) -0.07539(12) 0.0199(4) Uani 1 1 d . . . . .
H12 H 0.2375 0.8351 -0.0698 0.024 Uiso 1 1 calc R . . . .
C13 C 0.16376(15) 0.94651(18) -0.14979(13) 0.0254(5) Uani 1 1 d . . . . .
H13 H 0.1817 0.9272 -0.1949 0.030 Uiso 1 1 calc R . . . .
C14 C 0.10488(15) 1.02851(19) -0.15866(13) 0.0278(5) Uani 1 1 d . . . . .
H14 H 0.0827 1.0660 -0.2096 0.033 Uiso 1 1 calc R . . . .
C15 C 0.07798(15) 1.05633(18) -0.09334(14) 0.0287(5) Uani 1 1 d . . . . .
H15 H 0.0371 1.1125 -0.0998 0.034 Uiso 1 1 calc R . . . .
C16 C 0.11033(13) 1.00278(18) -0.01857(12) 0.0228(4) Uani 1 1 d . . . . .
H16 H 0.0913 1.0218 0.0259 0.027 Uiso 1 1 calc R . . . .
C17 C 0.15128(12) 0.73395(16) 0.09089(11) 0.0155(4) Uani 1 1 d . . . . .
C18 C 0.15177(13) 0.64232(17) 0.04089(13) 0.0230(4) Uani 1 1 d . . . . .
H18 H 0.1824 0.6446 0.0035 0.028 Uiso 1 1 calc R . . . .
C19 C 0.10703(16) 0.54842(18) 0.04674(15) 0.0303(5) Uani 1 1 d . . . . .
H19 H 0.1076 0.4853 0.0136 0.036 Uiso 1 1 calc R . . . .
C20 C 0.06130(15) 0.54526(19) 0.10031(15) 0.0302(5) Uani 1 1 d . . . . .
H20 H 0.0313 0.4799 0.1044 0.036 Uiso 1 1 calc R . . . .
C21 C 0.05933(14) 0.63687(19) 0.14767(13) 0.0268(5) Uani 1 1 d . . . . .
H21 H 0.0267 0.6351 0.1833 0.032 Uiso 1 1 calc R . . . .
C22 C 0.10454(12) 0.73182(18) 0.14383(12) 0.0208(4) Uani 1 1 d . . . . .
H22 H 0.1035 0.7947 0.1771 0.025 Uiso 1 1 calc R . . . .
C23 C 0.17880(12) 1.18556(15) 0.23869(12) 0.0167(4) Uani 1 1 d . . . . .
C24 C 0.20379(13) 1.23491(17) 0.17691(13) 0.0206(4) Uani 1 1 d . . . . .
H24 H 0.2610 1.2472 0.1853 0.025 Uiso 1 1 calc R . . . .
C25 C 0.14562(15) 1.26609(19) 0.10335(14) 0.0289(5) Uani 1 1 d . . . . .
H25 H 0.1635 1.2977 0.0612 0.035 Uiso 1 1 calc R . . . .
C26 C 0.06208(16) 1.25149(19) 0.09089(15) 0.0330(5) Uani 1 1 d . . . . .
H26 H 0.0225 1.2735 0.0406 0.040 Uiso 1 1 calc R . . . .
C27 C 0.03644(14) 1.20491(19) 0.15180(16) 0.0331(5) Uani 1 1 d . . . . .
H27 H -0.0211 1.1963 0.1440 0.040 Uiso 1 1 calc R . . . .
C28 C 0.09456(13) 1.17032(18) 0.22491(14) 0.0263(5) Uani 1 1 d . . . . .
H28 H 0.0763 1.1359 0.2658 0.032 Uiso 1 1 calc R . . . .
C29 C 0.21022(14) 1.14123(18) 0.41032(13) 0.0234(4) Uani 1 1 d . . . . .
H29A H 0.1608 1.0941 0.3996 0.035 Uiso 1 1 calc GR . . . .
H29B H 0.1947 1.2195 0.4131 0.035 Uiso 1 1 calc GR . . . .
H29C H 0.2510 1.1195 0.4625 0.035 Uiso 1 1 calc GR . . . .
C30 C 0.33917(12) 1.22626(16) 0.35766(11) 0.0157(4) Uani 1 1 d . . . . .
C31 C 0.32314(13) 1.33979(17) 0.34166(13) 0.0225(4) Uani 1 1 d . . . . .
H31 H 0.2684 1.3639 0.3128 0.027 Uiso 1 1 calc R . . . .
C32 C 0.38664(14) 1.41741(18) 0.36765(15) 0.0265(5) Uani 1 1 d . . . . .
H32 H 0.3753 1.4944 0.3567 0.032 Uiso 1 1 calc R . . . .
C33 C 0.46655(13) 1.38271(18) 0.40945(14) 0.0248(4) Uani 1 1 d . . . . .
H33 H 0.5103 1.4357 0.4257 0.030 Uiso 1 1 calc R . . . .
C34 C 0.48284(13) 1.27101(17) 0.42757(12) 0.0204(4) Uani 1 1 d . . . . .
H34 H 0.5375 1.2474 0.4571 0.025 Uiso 1 1 calc R . . . .
C35 C 0.41896(12) 1.19339(16) 0.40250(11) 0.0178(4) Uani 1 1 d . . . . .
H35 H 0.4301 1.1170 0.4162 0.021 Uiso 1 1 calc R . . . .
H1 H 0.4367(17) 0.917(2) 0.3761(17) 0.029(7) Uiso 1 1 d . . . . .


_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 2.4733(5) . ?
Re1 Cl2 2.4311(5) . ?
Re1 Cl3 2.4570(5) . ?
Re1 P2 2.4053(5) . ?
Re1 N1 2.0525(17) . ?
Re1 C4 1.9013(18) . ?
Re1 C5 2.1975(18) . ?
Cl4 C1 1.7342(19) . ?
P1 C5 1.7874(18) . ?
P1 C10 1.7928(19) . ?
P1 C11 1.809(2) . ?
P1 C17 1.7896(19) . ?
P2 C23 1.825(2) . ?
P2 C29 1.823(2) . ?
P2 C30 1.8319(19) . ?
N1 C1 1.295(3) . ?
C1 C2 1.434(3) . ?
C2 C3 1.418(3) . ?
C2 C6 1.404(3) . ?
C3 C4 1.423(3) . ?
C3 C9 1.408(3) . ?
C4 C5 1.425(3) . ?
C6 C7 1.376(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.374(3) . ?
C11 C12 1.397(3) . ?
C11 C16 1.399(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.386(3) . ?
C17 C18 1.398(3) . ?
C17 C22 1.388(3) . ?
C18 C19 1.381(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.375(3) . ?
C21 C22 1.388(3) . ?
C23 C24 1.397(3) . ?
C23 C28 1.388(3) . ?
C24 C25 1.388(3) . ?
C25 C26 1.380(4) . ?
C26 C27 1.377(4) . ?
C27 C28 1.394(3) . ?
C30 C31 1.399(3) . ?
C30 C35 1.388(3) . ?
C31 C32 1.388(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.383(3) . ?
C34 C35 1.391(3) . ?

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 86.800(17) . . ?
Cl2 Re1 Cl3 87.976(16) . . ?
Cl3 Re1 Cl1 83.357(16) . . ?
P2 Re1 Cl1 85.989(17) . . ?
P2 Re1 Cl2 168.412(17) . . ?
P2 Re1 Cl3 82.192(16) . . ?
N1 Re1 Cl1 77.03(5) . . ?
N1 Re1 Cl2 87.86(5) . . ?
N1 Re1 Cl3 160.14(5) . . ?
N1 Re1 P2 99.33(5) . . ?
N1 Re1 C5 114.66(7) . . ?
C4 Re1 Cl1 150.89(6) . . ?
C4 Re1 Cl2 107.21(5) . . ?
C4 Re1 Cl3 121.61(6) . . ?
C4 Re1 P2 83.30(5) . . ?
C4 Re1 N1 78.12(7) . . ?
C4 Re1 C5 39.87(7) . . ?
C5 Re1 Cl1 168.27(5) . . ?
C5 Re1 Cl2 92.47(5) . . ?
C5 Re1 Cl3 84.91(5) . . ?
C5 Re1 P2 92.75(5) . . ?
C5 P1 C10 110.58(9) . . ?
C5 P1 C11 108.38(9) . . ?
C5 P1 C17 114.13(9) . . ?
C10 P1 C11 107.75(9) . . ?
C17 P1 C10 108.08(9) . . ?
C17 P1 C11 107.71(9) . . ?
C23 P2 Re1 110.80(6) . . ?
C23 P2 C30 104.15(9) . . ?
C29 P2 Re1 116.25(7) . . ?
C29 P2 C23 104.30(10) . . ?
C29 P2 C30 100.94(9) . . ?
C30 P2 Re1 118.72(6) . . ?
C1 N1 Re1 137.27(14) . . ?
N1 C1 Cl4 117.23(15) . . ?
N1 C1 C2 124.13(18) . . ?
C2 C1 Cl4 118.61(15) . . ?
C3 C2 C1 117.72(17) . . ?
C6 C2 C1 122.85(18) . . ?
C6 C2 C3 119.40(18) . . ?
C2 C3 C4 119.94(17) . . ?
C9 C3 C2 118.96(17) . . ?
C9 C3 C4 121.10(17) . . ?
C3 C4 Re1 140.88(14) . . ?
C3 C4 C5 137.20(17) . . ?
C5 C4 Re1 81.33(11) . . ?
P1 C5 Re1 127.33(10) . . ?
C4 C5 Re1 58.80(9) . . ?
C4 C5 P1 114.75(13) . . ?
C7 C6 C2 120.20(19) . . ?
C6 C7 C8 120.62(19) . . ?
C9 C8 C7 120.19(19) . . ?
C8 C9 C3 120.55(19) . . ?
C12 C11 P1 120.93(15) . . ?
C12 C11 C16 119.46(18) . . ?
C16 C11 P1 119.61(15) . . ?
C13 C12 C11 119.7(2) . . ?
C14 C13 C12 120.6(2) . . ?
C13 C14 C15 120.0(2) . . ?
C14 C15 C16 120.5(2) . . ?
C15 C16 C11 119.8(2) . . ?
C18 C17 P1 119.67(15) . . ?
C22 C17 P1 119.80(15) . . ?
C22 C17 C18 120.49(18) . . ?
C19 C18 C17 119.0(2) . . ?
C18 C19 C20 120.7(2) . . ?
C21 C20 C19 119.9(2) . . ?
C20 C21 C22 120.6(2) . . ?
C21 C22 C17 119.27(19) . . ?
C24 C23 P2 120.47(15) . . ?
C28 C23 P2 120.58(16) . . ?
C28 C23 C24 118.29(19) . . ?
C25 C24 C23 120.5(2) . . ?
C26 C25 C24 120.5(2) . . ?
C27 C26 C25 119.6(2) . . ?
C26 C27 C28 120.2(2) . . ?
C23 C28 C27 120.8(2) . . ?
C31 C30 P2 120.84(15) . . ?
C35 C30 P2 120.20(15) . . ?
C35 C30 C31 118.74(18) . . ?
C32 C31 C30 120.4(2) . . ?
C33 C32 C31 120.1(2) . . ?
C34 C33 C32 120.1(2) . . ?
C33 C34 C35 119.82(19) . . ?
C30 C35 C34 120.78(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_baiwei12
_database_code_depnum_ccdc_archive 'CCDC 2081090'
loop_
_audit_author_name
_audit_author_address
'Yan Zhou'
;Guangxi University for Nationalities
China
;
_audit_update_record             
;
2021-06-24 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H45 Cl3 N P3 Re, C3 H6 O, C24 H20 B'
_chemical_formula_sum            'C75 H71 B Cl3 N O P3 Re'
_chemical_formula_weight         1398.59
_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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.2784(8)
_cell_length_b                   22.0302(9)
_cell_length_c                   17.0720(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.1640(10)
_cell_angle_gamma                90
_cell_volume                     6964.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.545
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60184
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.227
_diffrn_ambient_temperature      190.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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                9416
_reflns_number_total             15113
_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, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         15113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      0.950
_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)+(0.0479P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1156
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) C3S(0.5)
 H3SA(0.5) H3SB(0.5) H3SC(0.5) O2S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
 C5S(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1A)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53),
 C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C48(H48A,H48B,H48C), C1S(H1SA,H1SB,
 H1SC), C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_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 0.64258(2) 0.85955(2) 0.46595(2) 0.02982(7) Uani 1 1 d . . . . .
Cl1 Cl 0.55477(8) 0.79699(6) 0.51343(8) 0.0453(4) Uani 1 1 d . . . . .
Cl2 Cl 0.62104(7) 0.93539(6) 0.56195(7) 0.0403(3) Uani 1 1 d . . . . .
Cl3 Cl 0.73315(7) 0.81982(6) 0.58103(7) 0.0417(3) Uani 1 1 d . . . . .
P1 P 0.66020(8) 0.67805(6) 0.32993(8) 0.0341(3) Uani 1 1 d . . . . .
P2 P 0.53513(8) 0.90063(7) 0.37102(8) 0.0369(3) Uani 1 1 d . . . . .
P3 P 0.80265(8) 0.94835(6) 0.49542(7) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.6432(2) 0.7812(2) 0.4074(2) 0.0316(10) Uani 1 1 d . . . . .
H1 H 0.628(3) 0.755(3) 0.435(4) 0.07(2) Uiso 1 1 d . . . . .
C1 C 0.7105(3) 0.9334(2) 0.4432(3) 0.0296(12) Uani 1 1 d . . . . .
H1A H 0.6827 0.9705 0.4192 0.035 Uiso 1 1 calc R . . . .
C2 C 0.6939(3) 0.8815(2) 0.3917(3) 0.0317(12) Uani 1 1 d . . . . .
C3 C 0.7122(3) 0.8596(2) 0.3204(3) 0.0294(11) Uani 1 1 d . . . . .
C4 C 0.7034(3) 0.7971(2) 0.3015(3) 0.0322(12) Uani 1 1 d . . . . .
C5 C 0.6698(3) 0.7592(2) 0.3491(3) 0.0321(12) Uani 1 1 d . . . . .
C6 C 0.7389(3) 0.8982(2) 0.2704(3) 0.0361(13) Uani 1 1 d . . . . .
H6 H 0.7431 0.9404 0.2820 0.043 Uiso 1 1 calc R . . . .
C7 C 0.7590(3) 0.8759(3) 0.2051(3) 0.0457(15) Uani 1 1 d . . . . .
H7 H 0.7775 0.9025 0.1719 0.055 Uiso 1 1 calc R . . . .
C8 C 0.7521(3) 0.8137(3) 0.1876(3) 0.0448(15) Uani 1 1 d . . . . .
H8 H 0.7659 0.7979 0.1423 0.054 Uiso 1 1 calc R . . . .
C9 C 0.7257(3) 0.7756(2) 0.2356(3) 0.0400(14) Uani 1 1 d . . . . .
H9 H 0.7223 0.7334 0.2237 0.048 Uiso 1 1 calc R . . . .
C10 C 0.7471(3) 0.6450(2) 0.3462(3) 0.0377(13) Uani 1 1 d . . . . .
C11 C 0.8053(3) 0.6686(3) 0.4071(3) 0.0483(15) Uani 1 1 d . . . . .
H11 H 0.7985 0.7032 0.4374 0.058 Uiso 1 1 calc R . . . .
C12 C 0.8726(4) 0.6417(3) 0.4231(4) 0.0591(18) Uani 1 1 d . . . . .
H12 H 0.9123 0.6579 0.4640 0.071 Uiso 1 1 calc R . . . .
C13 C 0.8817(4) 0.5906(3) 0.3788(4) 0.0637(19) Uani 1 1 d . . . . .
H13 H 0.9276 0.5715 0.3904 0.076 Uiso 1 1 calc R . . . .
C14 C 0.8246(4) 0.5675(3) 0.3183(4) 0.0551(17) Uani 1 1 d . . . . .
H14 H 0.8312 0.5326 0.2884 0.066 Uiso 1 1 calc R . . . .
C15 C 0.7578(3) 0.5953(3) 0.3013(3) 0.0500(16) Uani 1 1 d . . . . .
H15 H 0.7190 0.5802 0.2584 0.060 Uiso 1 1 calc R . . . .
C16 C 0.6165(3) 0.6471(2) 0.4005(3) 0.0391(13) Uani 1 1 d . . . . .
C17 C 0.6570(4) 0.6153(3) 0.4695(4) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.7078 0.6110 0.4800 0.080 Uiso 1 1 calc R . . . .
C18 C 0.6216(5) 0.5904(4) 0.5215(4) 0.087(3) Uani 1 1 d . . . . .
H18 H 0.6484 0.5685 0.5680 0.105 Uiso 1 1 calc R . . . .
C19 C 0.5480(5) 0.5965(4) 0.5075(4) 0.075(2) Uani 1 1 d . . . . .
H19 H 0.5246 0.5796 0.5446 0.090 Uiso 1 1 calc R . . . .
C20 C 0.5094(4) 0.6268(3) 0.4409(5) 0.074(2) Uani 1 1 d . . . . .
H20 H 0.4585 0.6303 0.4303 0.089 Uiso 1 1 calc R . . . .
C21 C 0.5439(4) 0.6528(3) 0.3876(4) 0.0636(19) Uani 1 1 d . . . . .
H21 H 0.5165 0.6749 0.3415 0.076 Uiso 1 1 calc R . . . .
C22 C 0.6048(3) 0.6610(3) 0.2296(3) 0.0475(15) Uani 1 1 d . . . . .
H22A H 0.5962 0.6171 0.2245 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.6292 0.6742 0.1893 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.5585 0.6823 0.2200 0.071 Uiso 1 1 calc GR . . . .
C23 C 0.4939(3) 0.8509(3) 0.2847(3) 0.0434(14) Uani 1 1 d . . . . .
C24 C 0.5310(3) 0.8358(3) 0.2290(3) 0.0513(16) Uani 1 1 d . . . . .
H24 H 0.5779 0.8519 0.2347 0.062 Uiso 1 1 calc R . . . .
C25 C 0.4993(4) 0.7965(3) 0.1638(4) 0.068(2) Uani 1 1 d . . . . .
H25 H 0.5240 0.7876 0.1242 0.082 Uiso 1 1 calc R . . . .
C26 C 0.4344(5) 0.7714(4) 0.1571(5) 0.083(3) Uani 1 1 d . . . . .
H26 H 0.4137 0.7446 0.1132 0.099 Uiso 1 1 calc R . . . .
C27 C 0.3985(5) 0.7844(4) 0.2131(6) 0.100(3) Uani 1 1 d . . . . .
H27 H 0.3528 0.7661 0.2084 0.120 Uiso 1 1 calc R . . . .
C28 C 0.4280(4) 0.8248(3) 0.2787(4) 0.071(2) Uani 1 1 d . . . . .
H28 H 0.4026 0.8337 0.3176 0.085 Uiso 1 1 calc R . . . .
C29 C 0.4627(3) 0.9165(3) 0.4155(3) 0.0512(16) Uani 1 1 d . . . . .
H29A H 0.4451 0.8783 0.4325 0.077 Uiso 1 1 calc GR . . . .
H29B H 0.4233 0.9368 0.3752 0.077 Uiso 1 1 calc GR . . . .
H29C H 0.4804 0.9429 0.4631 0.077 Uiso 1 1 calc GR . . . .
C30 C 0.5507(3) 0.9743(3) 0.3294(3) 0.0430(14) Uani 1 1 d . . . . .
C31 C 0.5491(4) 1.0254(3) 0.3757(4) 0.0627(19) Uani 1 1 d . . . . .
H31 H 0.5347 1.0217 0.4244 0.075 Uiso 1 1 calc R . . . .
C32 C 0.5679(4) 1.0818(3) 0.3531(5) 0.077(2) Uani 1 1 d . . . . .
H32 H 0.5674 1.1161 0.3866 0.092 Uiso 1 1 calc R . . . .
C33 C 0.5870(4) 1.0879(4) 0.2834(6) 0.083(2) Uani 1 1 d . . . . .
H33 H 0.5987 1.1269 0.2671 0.099 Uiso 1 1 calc R . . . .
C34 C 0.5896(5) 1.0389(4) 0.2362(5) 0.101(3) Uani 1 1 d . . . . .
H34 H 0.6051 1.0437 0.1884 0.121 Uiso 1 1 calc R . . . .
C35 C 0.5697(4) 0.9809(3) 0.2573(4) 0.073(2) Uani 1 1 d . . . . .
H35 H 0.5693 0.9470 0.2227 0.088 Uiso 1 1 calc R . . . .
C36 C 0.8275(3) 1.0180(2) 0.4559(3) 0.0356(13) Uani 1 1 d . . . . .
C37 C 0.7790(3) 1.0520(2) 0.3953(3) 0.0453(15) Uani 1 1 d . . . . .
H37 H 0.7310 1.0380 0.3728 0.054 Uiso 1 1 calc R . . . .
C38 C 0.8012(4) 1.1063(3) 0.3683(4) 0.0622(19) Uani 1 1 d . . . . .
H38 H 0.7680 1.1295 0.3278 0.075 Uiso 1 1 calc R . . . .
C39 C 0.8693(5) 1.1260(3) 0.3989(4) 0.063(2) Uani 1 1 d . . . . .
H39 H 0.8834 1.1634 0.3804 0.076 Uiso 1 1 calc R . . . .
C40 C 0.9185(4) 1.0930(3) 0.4563(4) 0.0562(17) Uani 1 1 d . . . . .
H40 H 0.9669 1.1068 0.4759 0.067 Uiso 1 1 calc R . . . .
C41 C 0.8980(3) 1.0401(3) 0.4854(3) 0.0445(14) Uani 1 1 d . . . . .
H41 H 0.9322 1.0180 0.5263 0.053 Uiso 1 1 calc R . . . .
C42 C 0.8622(3) 0.8909(2) 0.4772(3) 0.0319(12) Uani 1 1 d . . . . .
C43 C 0.8860(3) 0.8950(3) 0.4070(3) 0.0407(14) Uani 1 1 d . . . . .
H43 H 0.8742 0.9295 0.3724 0.049 Uiso 1 1 calc R . . . .
C44 C 0.9273(3) 0.8482(3) 0.3882(3) 0.0449(15) Uani 1 1 d . . . . .
H44 H 0.9428 0.8503 0.3401 0.054 Uiso 1 1 calc R . . . .
C45 C 0.9456(3) 0.7988(3) 0.4393(3) 0.0462(15) Uani 1 1 d . . . . .
H45 H 0.9720 0.7661 0.4251 0.055 Uiso 1 1 calc R . . . .
C46 C 0.9258(3) 0.7964(3) 0.5115(4) 0.0487(15) Uani 1 1 d . . . . .
H46 H 0.9410 0.7634 0.5480 0.058 Uiso 1 1 calc R . . . .
C47 C 0.8839(3) 0.8422(3) 0.5299(3) 0.0414(14) Uani 1 1 d . . . . .
H47 H 0.8699 0.8403 0.5789 0.050 Uiso 1 1 calc R . . . .
C48 C 0.8163(3) 0.9590(3) 0.6032(3) 0.0441(14) Uani 1 1 d . . . . .
H48A H 0.7869 0.9932 0.6122 0.066 Uiso 1 1 calc GR . . . .
H48B H 0.8674 0.9674 0.6294 0.066 Uiso 1 1 calc GR . . . .
H48C H 0.8019 0.9220 0.6267 0.066 Uiso 1 1 calc GR . . . .
O1S O 0.3355(5) 0.6753(5) 0.3204(6) 0.085(3) Uani 0.5 1 d . . P . .
C1S C 0.3529(7) 0.7316(6) 0.4370(7) 0.067(4) Uani 0.5 1 d . . P . .
H1SA H 0.3570 0.7094 0.4878 0.100 Uiso 0.5 1 calc GR . P . .
H1SB H 0.3303 0.7711 0.4393 0.100 Uiso 0.5 1 calc GR . P . .
H1SC H 0.4012 0.7376 0.4299 0.100 Uiso 0.5 1 calc GR . P . .
C2S C 0.3086(6) 0.6965(5) 0.3680(6) 0.038(3) Uani 0.5 1 d . . P . .
C3S C 0.2367(9) 0.6868(9) 0.3649(9) 0.108(6) Uani 0.5 1 d . . P . .
H3SA H 0.2080 0.7221 0.3402 0.162 Uiso 0.5 1 calc GR . P . .
H3SB H 0.2325 0.6807 0.4202 0.162 Uiso 0.5 1 calc GR . P . .
H3SC H 0.2190 0.6506 0.3320 0.162 Uiso 0.5 1 calc GR . P . .
O2S O 0.3656(6) 0.5748(7) 0.5137(9) 0.126(5) Uani 0.5 1 d . . P . .
C4S C 0.3833(10) 0.5328(7) 0.6358(11) 0.120(8) Uani 0.5 1 d . . P . .
H4SA H 0.3704 0.4897 0.6337 0.180 Uiso 0.5 1 calc GR . P . .
H4SB H 0.3720 0.5519 0.6827 0.180 Uiso 0.5 1 calc GR . P . .
H4SC H 0.4351 0.5369 0.6414 0.180 Uiso 0.5 1 calc GR . P . .
C5S C 0.3450(8) 0.5607(7) 0.5659(11) 0.069(4) Uani 0.5 1 d . . P . .
C6S C 0.2719(12) 0.5714(19) 0.5572(14) 0.28(2) Uani 0.5 1 d . . P . .
H6SA H 0.2669 0.6051 0.5929 0.419 Uiso 0.5 1 calc GR . P . .
H6SB H 0.2497 0.5348 0.5723 0.419 Uiso 0.5 1 calc GR . P . .
H6SC H 0.2477 0.5820 0.5004 0.419 Uiso 0.5 1 calc GR . P . .
C49 C 1.0615(3) 0.6312(2) 0.6100(3) 0.0364(13) Uani 1 1 d . . . . .
C50 C 1.0739(3) 0.6804(3) 0.5633(3) 0.0483(15) Uani 1 1 d . . . . .
H50 H 1.0742 0.7203 0.5845 0.058 Uiso 1 1 calc R . . . .
C51 C 1.0857(3) 0.6727(3) 0.4866(3) 0.0545(17) Uani 1 1 d . . . . .
H51 H 1.0942 0.7071 0.4570 0.065 Uiso 1 1 calc R . . . .
C52 C 1.0849(3) 0.6159(3) 0.4544(4) 0.0589(18) Uani 1 1 d . . . . .
H52 H 1.0921 0.6106 0.4020 0.071 Uiso 1 1 calc R . . . .
C53 C 1.0740(3) 0.5671(3) 0.4978(3) 0.0534(16) Uani 1 1 d . . . . .
H53 H 1.0747 0.5274 0.4762 0.064 Uiso 1 1 calc R . . . .
C54 C 1.0618(3) 0.5746(3) 0.5724(3) 0.0463(15) Uani 1 1 d . . . . .
H54 H 1.0530 0.5395 0.6005 0.056 Uiso 1 1 calc R . . . .
C55 C 1.1284(3) 0.6284(2) 0.7685(3) 0.0400(14) Uani 1 1 d . . . . .
C56 C 1.1883(3) 0.6021(3) 0.7525(4) 0.0502(16) Uani 1 1 d . . . . .
H56 H 1.1845 0.5894 0.6983 0.060 Uiso 1 1 calc R . . . .
C57 C 1.2533(3) 0.5935(3) 0.8112(4) 0.0588(18) Uani 1 1 d . . . . .
H57 H 1.2929 0.5760 0.7963 0.071 Uiso 1 1 calc R . . . .
C58 C 1.2612(4) 0.6097(3) 0.8902(4) 0.0637(19) Uani 1 1 d . . . . .
H58 H 1.3056 0.6032 0.9307 0.076 Uiso 1 1 calc R . . . .
C59 C 1.2036(4) 0.6355(3) 0.9101(3) 0.0563(17) Uani 1 1 d . . . . .
H59 H 1.2081 0.6470 0.9649 0.068 Uiso 1 1 calc R . . . .
C60 C 1.1393(3) 0.6451(3) 0.8512(3) 0.0466(15) Uani 1 1 d . . . . .
H60 H 1.1006 0.6636 0.8667 0.056 Uiso 1 1 calc R . . . .
C61 C 0.9947(3) 0.5835(2) 0.7114(3) 0.0385(13) Uani 1 1 d . . . . .
C62 C 1.0068(3) 0.5444(3) 0.7793(3) 0.0496(16) Uani 1 1 d . . . . .
H62 H 1.0494 0.5500 0.8229 0.060 Uiso 1 1 calc R . . . .
C63 C 0.9604(4) 0.4987(3) 0.7860(4) 0.0656(19) Uani 1 1 d . . . . .
H63 H 0.9718 0.4739 0.8334 0.079 Uiso 1 1 calc R . . . .
C64 C 0.8994(4) 0.4883(3) 0.7270(5) 0.067(2) Uani 1 1 d . . . . .
H64 H 0.8676 0.4566 0.7319 0.080 Uiso 1 1 calc R . . . .
C65 C 0.8836(3) 0.5254(3) 0.6578(4) 0.0571(17) Uani 1 1 d . . . . .
H65 H 0.8404 0.5191 0.6154 0.069 Uiso 1 1 calc R . . . .
C66 C 0.9304(3) 0.5712(3) 0.6507(4) 0.0500(15) Uani 1 1 d . . . . .
H66 H 0.9186 0.5953 0.6027 0.060 Uiso 1 1 calc R . . . .
C67 C 1.0181(3) 0.7050(2) 0.7146(3) 0.0366(13) Uani 1 1 d . . . . .
C68 C 0.9472(3) 0.7174(3) 0.7119(3) 0.0399(13) Uani 1 1 d . . . . .
H68 H 0.9131 0.6852 0.6991 0.048 Uiso 1 1 calc R . . . .
C69 C 0.9232(4) 0.7746(3) 0.7269(3) 0.0508(16) Uani 1 1 d . . . . .
H69 H 0.8740 0.7803 0.7253 0.061 Uiso 1 1 calc R . . . .
C70 C 0.9696(4) 0.8223(3) 0.7438(3) 0.0489(16) Uani 1 1 d . . . . .
H70 H 0.9535 0.8613 0.7548 0.059 Uiso 1 1 calc R . . . .
C71 C 1.0400(4) 0.8131(3) 0.7447(3) 0.0545(17) Uani 1 1 d . . . . .
H71 H 1.0729 0.8462 0.7552 0.065 Uiso 1 1 calc R . . . .
C72 C 1.0640(3) 0.7553(3) 0.7304(3) 0.0481(15) Uani 1 1 d . . . . .
H72 H 1.1131 0.7500 0.7315 0.058 Uiso 1 1 calc R . . . .
B1 B 1.0497(3) 0.6372(3) 0.7004(3) 0.0352(14) Uani 1 1 d . . . . .


_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 2.4873(13) . ?
Re1 Cl2 2.4553(12) . ?
Re1 Cl3 2.4010(13) . ?
Re1 P2 2.4222(14) . ?
Re1 N1 1.996(4) . ?
Re1 C1 2.190(5) . ?
Re1 C2 1.876(5) . ?
P1 C5 1.819(5) . ?
P1 C10 1.777(6) . ?
P1 C16 1.787(6) . ?
P1 C22 1.788(5) . ?
P2 C23 1.831(5) . ?
P2 C29 1.800(5) . ?
P2 C30 1.830(6) . ?
P3 C1 1.783(5) . ?
P3 C36 1.794(5) . ?
P3 C42 1.793(5) . ?
P3 C48 1.800(5) . ?
N1 C5 1.331(6) . ?
C1 C2 1.424(6) . ?
C2 C3 1.441(6) . ?
C3 C4 1.414(7) . ?
C3 C6 1.399(6) . ?
C4 C5 1.439(6) . ?
C4 C9 1.394(6) . ?
C6 C7 1.370(7) . ?
C7 C8 1.402(7) . ?
C8 C9 1.367(7) . ?
C10 C11 1.399(7) . ?
C10 C15 1.386(7) . ?
C11 C12 1.383(8) . ?
C12 C13 1.396(9) . ?
C13 C14 1.379(8) . ?
C14 C15 1.381(8) . ?
C16 C17 1.406(8) . ?
C16 C21 1.360(8) . ?
C17 C18 1.375(9) . ?
C18 C19 1.377(10) . ?
C19 C20 1.350(9) . ?
C20 C21 1.393(9) . ?
C23 C24 1.380(8) . ?
C23 C28 1.371(8) . ?
C24 C25 1.409(8) . ?
C25 C26 1.342(10) . ?
C26 C27 1.359(11) . ?
C27 C28 1.420(10) . ?
C30 C31 1.382(8) . ?
C30 C35 1.386(8) . ?
C31 C32 1.377(9) . ?
C32 C33 1.347(10) . ?
C33 C34 1.356(11) . ?
C34 C35 1.408(10) . ?
C36 C37 1.402(7) . ?
C36 C41 1.399(7) . ?
C37 C38 1.392(8) . ?
C38 C39 1.342(9) . ?
C39 C40 1.368(9) . ?
C40 C41 1.368(8) . ?
C42 C43 1.401(7) . ?
C42 C47 1.389(7) . ?
C43 C44 1.394(7) . ?
C44 C45 1.378(7) . ?
C45 C46 1.388(7) . ?
C46 C47 1.381(8) . ?
O1S C2S 1.176(12) . ?
C1S C2S 1.467(15) . ?
C2S C3S 1.388(18) . ?
O2S C5S 1.118(17) . ?
C4S C5S 1.36(2) . ?
C5S C6S 1.40(2) . ?
C49 C50 1.405(7) . ?
C49 C54 1.402(7) . ?
C49 B1 1.627(7) . ?
C50 C51 1.399(7) . ?
C51 C52 1.367(8) . ?
C52 C53 1.355(8) . ?
C53 C54 1.369(7) . ?
C55 C56 1.386(8) . ?
C55 C60 1.415(7) . ?
C55 B1 1.647(8) . ?
C56 C57 1.383(8) . ?
C57 C58 1.363(8) . ?
C58 C59 1.371(9) . ?
C59 C60 1.378(8) . ?
C61 C62 1.411(7) . ?
C61 C66 1.403(7) . ?
C61 B1 1.634(8) . ?
C62 C63 1.373(8) . ?
C63 C64 1.337(9) . ?
C64 C65 1.397(9) . ?
C65 C66 1.381(8) . ?
C67 C68 1.383(7) . ?
C67 C72 1.396(7) . ?
C67 B1 1.657(8) . ?
C68 C69 1.389(8) . ?
C69 C70 1.359(8) . ?
C70 C71 1.368(8) . ?
C71 C72 1.399(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
Cl2 Re1 Cl1 84.41(5) . . ?
Cl3 Re1 Cl1 86.40(5) . . ?
Cl3 Re1 Cl2 85.50(5) . . ?
Cl3 Re1 P2 167.25(5) . . ?
P2 Re1 Cl1 83.81(5) . . ?
P2 Re1 Cl2 85.43(5) . . ?
N1 Re1 Cl1 77.50(13) . . ?
N1 Re1 Cl2 161.49(13) . . ?
N1 Re1 Cl3 89.43(12) . . ?
N1 Re1 P2 96.39(12) . . ?
N1 Re1 C1 117.79(18) . . ?
C1 Re1 Cl1 164.65(13) . . ?
C1 Re1 Cl2 80.42(13) . . ?
C1 Re1 Cl3 94.68(12) . . ?
C1 Re1 P2 92.63(13) . . ?
C2 Re1 Cl1 153.90(14) . . ?
C2 Re1 Cl2 119.67(15) . . ?
C2 Re1 Cl3 104.27(16) . . ?
C2 Re1 P2 88.02(16) . . ?
C2 Re1 N1 78.84(19) . . ?
C2 Re1 C1 40.06(18) . . ?
C10 P1 C5 109.3(2) . . ?
C10 P1 C16 109.9(3) . . ?
C10 P1 C22 110.5(3) . . ?
C16 P1 C5 107.3(2) . . ?
C16 P1 C22 107.3(3) . . ?
C22 P1 C5 112.5(2) . . ?
C23 P2 Re1 114.42(19) . . ?
C29 P2 Re1 114.15(19) . . ?
C29 P2 C23 104.0(3) . . ?
C29 P2 C30 102.9(3) . . ?
C30 P2 Re1 112.91(18) . . ?
C30 P2 C23 107.4(3) . . ?
C1 P3 C36 107.6(2) . . ?
C1 P3 C42 112.3(2) . . ?
C1 P3 C48 112.1(2) . . ?
C36 P3 C48 107.2(2) . . ?
C42 P3 C36 106.7(2) . . ?
C42 P3 C48 110.5(2) . . ?
C5 N1 Re1 138.3(4) . . ?
P3 C1 Re1 127.6(2) . . ?
C2 C1 Re1 58.0(3) . . ?
C2 C1 P3 118.6(4) . . ?
C1 C2 Re1 81.9(3) . . ?
C1 C2 C3 136.4(5) . . ?
C3 C2 Re1 141.6(4) . . ?
C4 C3 C2 118.4(4) . . ?
C6 C3 C2 122.0(5) . . ?
C6 C3 C4 119.6(4) . . ?
C3 C4 C5 118.7(4) . . ?
C9 C4 C3 118.1(5) . . ?
C9 C4 C5 123.1(5) . . ?
N1 C5 P1 116.8(4) . . ?
N1 C5 C4 122.6(5) . . ?
C4 C5 P1 120.5(4) . . ?
C7 C6 C3 121.0(5) . . ?
C6 C7 C8 119.5(5) . . ?
C9 C8 C7 120.1(5) . . ?
C8 C9 C4 121.6(5) . . ?
C11 C10 P1 119.3(4) . . ?
C15 C10 P1 121.1(4) . . ?
C15 C10 C11 119.6(5) . . ?
C12 C11 C10 120.1(6) . . ?
C11 C12 C13 119.4(6) . . ?
C14 C13 C12 120.6(6) . . ?
C13 C14 C15 119.8(6) . . ?
C14 C15 C10 120.5(6) . . ?
C17 C16 P1 120.0(5) . . ?
C21 C16 P1 120.8(4) . . ?
C21 C16 C17 119.2(6) . . ?
C18 C17 C16 118.7(7) . . ?
C17 C18 C19 121.4(7) . . ?
C20 C19 C18 119.6(7) . . ?
C19 C20 C21 120.1(7) . . ?
C16 C21 C20 120.9(7) . . ?
C24 C23 P2 120.4(5) . . ?
C28 C23 P2 119.8(5) . . ?
C28 C23 C24 119.6(6) . . ?
C23 C24 C25 119.9(6) . . ?
C26 C25 C24 120.6(7) . . ?
C25 C26 C27 119.9(7) . . ?
C26 C27 C28 121.0(8) . . ?
C23 C28 C27 118.8(7) . . ?
C31 C30 P2 118.0(4) . . ?
C31 C30 C35 118.4(6) . . ?
C35 C30 P2 123.4(5) . . ?
C32 C31 C30 121.6(7) . . ?
C33 C32 C31 119.7(7) . . ?
C32 C33 C34 120.6(8) . . ?
C33 C34 C35 120.9(7) . . ?
C30 C35 C34 118.7(7) . . ?
C37 C36 P3 122.8(4) . . ?
C41 C36 P3 119.8(4) . . ?
C41 C36 C37 117.5(5) . . ?
C38 C37 C36 120.0(6) . . ?
C39 C38 C37 120.4(6) . . ?
C38 C39 C40 121.0(6) . . ?
C41 C40 C39 120.0(6) . . ?
C40 C41 C36 121.0(6) . . ?
C43 C42 P3 118.8(4) . . ?
C47 C42 P3 121.7(4) . . ?
C47 C42 C43 119.5(5) . . ?
C44 C43 C42 119.5(5) . . ?
C45 C44 C43 120.1(5) . . ?
C44 C45 C46 120.5(5) . . ?
C47 C46 C45 119.8(5) . . ?
C46 C47 C42 120.5(5) . . ?
O1S C2S C1S 119.6(12) . . ?
O1S C2S C3S 122.6(13) . . ?
C3S C2S C1S 117.7(11) . . ?
O2S C5S C4S 126.7(18) . . ?
O2S C5S C6S 116.2(18) . . ?
C4S C5S C6S 117.1(18) . . ?
C50 C49 B1 124.5(5) . . ?
C54 C49 C50 113.8(5) . . ?
C54 C49 B1 121.7(5) . . ?
C51 C50 C49 122.4(6) . . ?
C52 C51 C50 120.1(6) . . ?
C53 C52 C51 119.5(6) . . ?
C52 C53 C54 120.3(6) . . ?
C53 C54 C49 123.9(6) . . ?
C56 C55 C60 113.9(5) . . ?
C56 C55 B1 124.3(5) . . ?
C60 C55 B1 121.7(5) . . ?
C57 C56 C55 123.5(6) . . ?
C58 C57 C56 120.6(6) . . ?
C57 C58 C59 118.7(6) . . ?
C58 C59 C60 120.5(6) . . ?
C59 C60 C55 122.8(6) . . ?
C62 C61 B1 124.9(5) . . ?
C66 C61 C62 113.6(5) . . ?
C66 C61 B1 121.5(5) . . ?
C63 C62 C61 123.6(6) . . ?
C64 C63 C62 121.3(7) . . ?
C63 C64 C65 118.4(7) . . ?
C66 C65 C64 120.5(7) . . ?
C65 C66 C61 122.7(6) . . ?
C68 C67 C72 114.7(5) . . ?
C68 C67 B1 125.0(5) . . ?
C72 C67 B1 120.3(5) . . ?
C67 C68 C69 123.3(6) . . ?
C70 C69 C68 120.5(6) . . ?
C69 C70 C71 118.7(6) . . ?
C70 C71 C72 120.5(6) . . ?
C67 C72 C71 122.3(6) . . ?
C49 B1 C55 108.4(4) . . ?
C49 B1 C61 108.5(4) . . ?
C49 B1 C67 111.5(4) . . ?
C55 B1 C67 107.8(4) . . ?
C61 B1 C55 109.5(4) . . ?
C61 B1 C67 111.1(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
