# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2251331'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_audit_creation_date             2023-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 Cl3 O P2 Re'
_chemical_formula_sum            'C34 H31 Cl3 O P2 Re'
_chemical_formula_weight         810.08
_chemical_absolute_configuration unk
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.0621(2)
_cell_length_b                   18.0532(4)
_cell_length_c                   18.0532(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3605.34(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.366
_cell_measurement_theta_min      2.159
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0794 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.3804.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40698
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.159
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6782
_reflns_number_total             7399
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.082(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.046
_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)+(0.0409P)²+0.7687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.918(8)
 0.082(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
4.a Ternary CH refined with riding coordinates:
 C8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C30(H30), C27(H27), C10(H10), C12(H12), C14(H14), C4(H4), C11(H11),
 C19(H19), C7(H7), C31(H31), C26(H26), C13(H13), C33(H33), C34(H34), C5(H5),
 C6(H6), C32(H32), C16(H16), C24(H24), C17(H17), C18(H18), C28(H28), C25(H25)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.43125(2) 0.56164(2) 0.53354(2) 0.03052(8) Uani 1 1 d . . . . .
Cl3 Cl 0.26871(15) 0.49151(10) 0.47786(10) 0.0356(4) Uani 1 1 d . . . . .
P1 P 0.16607(17) 0.66054(10) 0.60513(11) 0.0325(4) Uani 1 1 d . . . . .
Cl1 Cl 0.56424(19) 0.50414(11) 0.44344(9) 0.0415(4) Uani 1 1 d . . . . .
Cl2 Cl 0.39434(17) 0.66002(11) 0.44751(10) 0.0396(4) Uani 1 1 d . . . . .
P2 P 0.46640(16) 0.44550(11) 0.60184(10) 0.0333(4) Uani 1 1 d . . . . .
O1 O 0.5920(4) 0.6132(3) 0.5568(3) 0.0366(12) Uani 1 1 d . . . . .
C3 C 0.5939(7) 0.6605(4) 0.6120(4) 0.0366(17) Uani 1 1 d . . . . .
C15 C 0.1042(6) 0.6678(4) 0.6970(4) 0.0336(16) Uani 1 1 d . . . . .
C20 C 0.0063(7) 0.7149(4) 0.7097(4) 0.0391(18) Uani 1 1 d . . . . .
H20 H -0.025577 0.743545 0.670070 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3648(7) 0.4530(4) 0.7433(4) 0.0385(18) Uani 1 1 d . . . . .
H30 H 0.441782 0.469715 0.759442 0.046 Uiso 1 1 calc R U . . .
C1 C 0.4048(6) 0.6145(4) 0.6244(4) 0.0316(15) Uani 1 1 d . U . . .
C8 C 0.2835(7) 0.5938(4) 0.6103(4) 0.0333(16) Uani 1 1 d . . . . .
H8 H 0.259095 0.551003 0.642145 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0484(6) 0.6278(4) 0.5457(4) 0.0335(16) Uani 1 1 d . . . . .
C21 C 0.2171(7) 0.7505(4) 0.5782(4) 0.0367(17) Uani 1 1 d . . . . .
H21A H 0.147249 0.783033 0.570826 0.055 Uiso 1 1 calc R U . . .
H21B H 0.262912 0.746726 0.531879 0.055 Uiso 1 1 calc R U . . .
H21C H 0.269083 0.770938 0.617070 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3490(6) 0.4317(4) 0.6706(4) 0.0338(15) Uani 1 1 d . . . . .
C2 C 0.4883(8) 0.6632(4) 0.6551(4) 0.0384(17) Uani 1 1 d . . . . .
C23 C 0.6051(6) 0.4361(5) 0.6552(4) 0.0382(16) Uani 1 1 d . . . . .
C27 C 0.7506(9) 0.4879(6) 0.7417(5) 0.057(2) Uani 1 1 d . . . . .
H27 H 0.782541 0.529594 0.767046 0.069 Uiso 1 1 calc R U . . .
C10 C 0.0548(7) 0.6423(4) 0.4704(4) 0.0392(16) Uani 1 1 d . . . . .
H10 H 0.120201 0.670435 0.451178 0.047 Uiso 1 1 calc R U . . .
C12 C -0.1297(7) 0.5754(4) 0.4500(4) 0.0427(19) Uani 1 1 d . . . . .
H12 H -0.191695 0.558554 0.417647 0.051 Uiso 1 1 calc R U . . .
C14 C -0.0461(6) 0.5850(4) 0.5729(5) 0.0421(19) Uani 1 1 d . . . . .
H14 H -0.050080 0.573469 0.624162 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6947(8) 0.7064(5) 0.6304(5) 0.0443(19) Uani 1 1 d . . . . .
H4 H 0.768255 0.703317 0.603438 0.053 Uiso 1 1 calc R U . . .
C11 C -0.0356(8) 0.6156(5) 0.4224(5) 0.050(2) Uani 1 1 d . . . . .
H11 H -0.030957 0.625515 0.370828 0.060 Uiso 1 1 calc R U . . .
C19 C -0.0447(7) 0.7204(5) 0.7797(5) 0.048(2) Uani 1 1 d . . . . .
H19 H -0.110104 0.753352 0.788635 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4786(8) 0.7131(4) 0.7175(5) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.407713 0.714493 0.747255 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2679(8) 0.4502(5) 0.7939(5) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.280788 0.462709 0.844398 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8023(8) 0.4183(5) 0.7513(5) 0.053(2) Uani 1 1 d . . . . .
H26 H 0.866908 0.411510 0.785294 0.064 Uiso 1 1 calc R U . . .
C13 C -0.1355(7) 0.5590(5) 0.5246(4) 0.0432(17) Uani 1 1 d . . . . .
H13 H -0.200320 0.529980 0.543254 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1386(8) 0.4085(5) 0.6991(5) 0.051(2) Uani 1 1 d . . . . .
H33 H 0.060079 0.393962 0.683602 0.062 Uiso 1 1 calc R U . . .
C34 C 0.2351(7) 0.4079(4) 0.6483(5) 0.0430(19) Uani 1 1 d . . . . .
H34 H 0.222435 0.391307 0.598910 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6822(8) 0.7540(5) 0.6870(5) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.746973 0.786716 0.698032 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5739(9) 0.7575(4) 0.7320(5) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.569885 0.791506 0.772141 0.062 Uiso 1 1 calc R U . . .
C32 C 0.1577(8) 0.4298(5) 0.7709(5) 0.054(2) Uani 1 1 d . . . . .
H32 H 0.092020 0.430213 0.804760 0.065 Uiso 1 1 calc R U . . .
C16 C 0.1502(8) 0.6287(5) 0.7562(5) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.219545 0.598529 0.748998 0.057 Uiso 1 1 calc R U . . .
C24 C 0.6616(8) 0.3669(5) 0.6640(5) 0.051(2) Uani 1 1 d . . . . .
H24 H 0.632940 0.324913 0.637542 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4606(7) 0.3635(4) 0.5435(5) 0.046(2) Uani 1 1 d . . . . .
H22A H 0.387340 0.365010 0.512960 0.068 Uiso 1 1 calc R U . . .
H22B H 0.459288 0.319133 0.574682 0.068 Uiso 1 1 calc R U . . .
H22C H 0.531916 0.362305 0.511329 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0990(9) 0.6323(5) 0.8245(5) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.131203 0.603678 0.864015 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0011(9) 0.6770(6) 0.8363(5) 0.056(2) Uani 1 1 d . . . . .
H18 H -0.035674 0.678353 0.883821 0.067 Uiso 1 1 calc R U . . .
C28 C 0.6521(8) 0.4959(5) 0.6950(5) 0.052(2) Uani 1 1 d . . . . .
H28 H 0.615668 0.543300 0.689854 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7598(9) 0.3604(7) 0.7116(6) 0.067(3) Uani 1 1 d . . . . .
H25 H 0.798295 0.313646 0.716485 0.080 Uiso 1 1 calc R U . . .


_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 Cl3 2.4179(17) . ?
Re1 Cl1 2.4264(18) . ?
Re1 Cl2 2.3944(18) . ?
Re1 P2 2.4633(19) . ?
Re1 O1 2.050(5) . ?
Re1 C1 1.920(7) . ?
Re1 C8 2.219(7) . ?
P1 C15 1.799(7) . ?
P1 C8 1.775(7) . ?
P1 C9 1.788(7) . ?
P1 C21 1.786(8) . ?
P2 C29 1.814(7) . ?
P2 C23 1.820(7) . ?
P2 C22 1.817(7) . ?
O1 C3 1.312(9) . ?
C3 C2 1.405(11) . ?
C3 C4 1.428(11) . ?
C15 C20 1.396(10) . ?
C15 C16 1.377(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(11) . ?
C30 H30 0.9500 . ?
C30 C29 1.378(10) . ?
C30 C31 1.409(10) . ?
C1 C8 1.417(10) . ?
C1 C2 1.391(10) . ?
C8 H8 1.0000 . ?
C9 C10 1.385(10) . ?
C9 C14 1.390(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 C34 1.392(10) . ?
C2 C7 1.446(11) . ?
C23 C24 1.406(12) . ?
C23 C28 1.397(12) . ?
C27 H27 0.9500 . ?
C27 C26 1.392(14) . ?
C27 C28 1.385(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.363(11) . ?
C12 C13 1.381(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.399(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.343(12) . ?
C11 H11 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.384(12) . ?
C7 H7 0.9500 . ?
C7 C6 1.351(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.339(12) . ?
C26 H26 0.9500 . ?
C26 C25 1.350(14) . ?
C13 H13 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.408(12) . ?
C33 C32 1.367(13) . ?
C34 H34 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.448(13) . ?
C6 H6 0.9500 . ?
C32 H32 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.359(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.368(13) . ?
C18 H18 0.9500 . ?
C28 H28 0.9500 . ?
C25 H25 0.9500 . ?

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
Cl3 Re1 Cl1 87.03(7) . . ?
Cl3 Re1 P2 83.10(6) . . ?
Cl1 Re1 P2 82.86(6) . . ?
Cl2 Re1 Cl3 89.54(6) . . ?
Cl2 Re1 Cl1 89.20(6) . . ?
Cl2 Re1 P2 169.41(6) . . ?
O1 Re1 Cl3 165.42(14) . . ?
O1 Re1 Cl1 78.81(15) . . ?
O1 Re1 Cl2 86.81(15) . . ?
O1 Re1 P2 98.44(15) . . ?
O1 Re1 C8 113.1(2) . . ?
C1 Re1 Cl3 120.2(2) . . ?
C1 Re1 Cl1 151.3(2) . . ?
C1 Re1 Cl2 99.2(2) . . ?
C1 Re1 P2 91.1(2) . . ?
C1 Re1 O1 74.4(2) . . ?
C1 Re1 C8 39.2(3) . . ?
C8 Re1 Cl3 81.30(19) . . ?
C8 Re1 Cl1 167.58(19) . . ?
C8 Re1 Cl2 94.90(19) . . ?
C8 Re1 P2 91.50(19) . . ?
C8 P1 C15 106.2(3) . . ?
C8 P1 C9 109.8(3) . . ?
C8 P1 C21 113.6(3) . . ?
C9 P1 C15 107.5(3) . . ?
C21 P1 C15 107.8(4) . . ?
C21 P1 C9 111.6(3) . . ?
C29 P2 Re1 110.3(3) . . ?
C29 P2 C23 103.2(3) . . ?
C29 P2 C22 105.1(4) . . ?
C23 P2 Re1 118.5(3) . . ?
C22 P2 Re1 113.4(3) . . ?
C22 P2 C23 105.1(4) . . ?
C3 O1 Re1 117.7(4) . . ?
O1 C3 C2 115.5(6) . . ?
O1 C3 C4 124.5(7) . . ?
C2 C3 C4 120.0(7) . . ?
C20 C15 P1 119.4(6) . . ?
C16 C15 P1 122.5(6) . . ?
C16 C15 C20 118.1(7) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.5(7) . . ?
C19 C20 H20 119.7 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(8) . . ?
C31 C30 H30 119.6 . . ?
C8 C1 Re1 81.9(4) . . ?
C2 C1 Re1 123.7(6) . . ?
C2 C1 C8 150.3(7) . . ?
Re1 C8 H8 110.9 . . ?
P1 C8 Re1 133.1(4) . . ?
P1 C8 H8 110.9 . . ?
C1 C8 Re1 58.9(4) . . ?
C1 C8 P1 121.5(5) . . ?
C1 C8 H8 110.9 . . ?
C10 C9 P1 119.3(5) . . ?
C10 C9 C14 119.3(7) . . ?
C14 C9 P1 121.3(6) . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C29 P2 121.6(6) . . ?
C30 C29 C34 118.5(7) . . ?
C34 C29 P2 119.5(6) . . ?
C3 C2 C7 121.1(7) . . ?
C1 C2 C3 108.0(7) . . ?
C1 C2 C7 130.9(8) . . ?
C24 C23 P2 121.1(7) . . ?
C28 C23 P2 120.9(6) . . ?
C28 C23 C24 117.6(7) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(10) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(7) . . ?
C11 C10 H10 119.9 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(7) . . ?
C13 C12 H12 119.8 . . ?
C9 C14 H14 120.1 . . ?
C9 C14 C13 119.9(8) . . ?
C13 C14 H14 120.1 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 117.9(8) . . ?
C5 C4 H4 121.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(7) . . ?
C12 C11 H11 120.0 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.9(8) . . ?
C18 C19 H19 120.6 . . ?
C2 C7 H7 121.2 . . ?
C6 C7 C2 117.5(8) . . ?
C6 C7 H7 121.2 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(8) . . ?
C32 C31 H31 120.0 . . ?
C27 C26 H26 120.4 . . ?
C25 C26 C27 119.3(8) . . ?
C25 C26 H26 120.4 . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(8) . . ?
C29 C34 C33 119.6(8) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.7(8) . . ?
C6 C5 H5 118.6 . . ?
C7 C6 C5 120.7(8) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C31 C32 C33 120.8(8) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(8) . . ?
C17 C16 H16 119.1 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(9) . . ?
C25 C24 H24 120.3 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(8) . . ?
C18 C17 H17 120.0 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.6(8) . . ?
C17 C18 H18 119.7 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.6(9) . . ?
C27 C28 H28 119.2 . . ?
C26 C25 C24 122.4(10) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?

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 P2 C29 C30 -95.6(6) . . . . ?
Re1 P2 C29 C34 76.2(7) . . . . ?
Re1 P2 C23 C24 -147.7(6) . . . . ?
Re1 P2 C23 C28 38.8(7) . . . . ?
Re1 O1 C3 C2 7.9(8) . . . . ?
Re1 O1 C3 C4 -173.2(6) . . . . ?
Re1 C1 C8 P1 -124.5(5) . . . . ?
Re1 C1 C2 C3 -5.1(9) . . . . ?
Re1 C1 C2 C7 172.3(7) . . . . ?
P1 C15 C20 C19 178.7(7) . . . . ?
P1 C15 C16 C17 -177.0(8) . . . . ?
P1 C9 C10 C11 178.6(6) . . . . ?
P1 C9 C14 C13 -178.7(6) . . . . ?
P2 C29 C34 C33 -169.9(6) . . . . ?
P2 C23 C24 C25 -173.0(7) . . . . ?
P2 C23 C28 C27 173.4(7) . . . . ?
O1 C3 C2 C1 -2.2(9) . . . . ?
O1 C3 C2 C7 -179.9(7) . . . . ?
O1 C3 C4 C5 177.8(7) . . . . ?
C3 C2 C7 C6 1.0(12) . . . . ?
C3 C4 C5 C6 3.4(12) . . . . ?
C15 P1 C8 Re1 -167.3(5) . . . . ?
C15 P1 C8 C1 -92.0(6) . . . . ?
C15 P1 C9 C10 156.4(6) . . . . ?
C15 P1 C9 C14 -26.7(7) . . . . ?
C15 C20 C19 C18 -1.5(13) . . . . ?
C15 C16 C17 C18 -1.8(15) . . . . ?
C20 C15 C16 C17 3.5(13) . . . . ?
C20 C19 C18 C17 3.2(15) . . . . ?
C30 C29 C34 C33 2.2(12) . . . . ?
C30 C31 C32 C33 2.9(14) . . . . ?
C1 C2 C7 C6 -176.1(8) . . . . ?
C8 P1 C15 C20 -177.9(6) . . . . ?
C8 P1 C15 C16 2.6(8) . . . . ?
C8 P1 C9 C10 -88.4(6) . . . . ?
C8 P1 C9 C14 88.5(6) . . . . ?
C8 C1 C2 C3 -150.5(13) . . . . ?
C8 C1 C2 C7 26.9(19) . . . . ?
C9 P1 C15 C20 -60.3(7) . . . . ?
C9 P1 C15 C16 120.1(7) . . . . ?
C9 P1 C8 Re1 76.8(6) . . . . ?
C9 P1 C8 C1 152.0(6) . . . . ?
C9 C10 C11 C12 0.2(12) . . . . ?
C9 C14 C13 C12 0.3(12) . . . . ?
C21 P1 C15 C20 60.0(7) . . . . ?
C21 P1 C15 C16 -119.5(7) . . . . ?
C21 P1 C8 Re1 -49.0(6) . . . . ?
C21 P1 C8 C1 26.3(7) . . . . ?
C21 P1 C9 C10 38.5(7) . . . . ?
C21 P1 C9 C14 -144.6(6) . . . . ?
C29 P2 C23 C24 90.1(7) . . . . ?
C29 P2 C23 C28 -83.3(7) . . . . ?
C29 C30 C31 C32 -3.0(12) . . . . ?
C2 C3 C4 C5 -3.3(11) . . . . ?
C2 C1 C8 Re1 151.5(15) . . . . ?
C2 C1 C8 P1 26.9(17) . . . . ?
C2 C7 C6 C5 -1.0(12) . . . . ?
C23 P2 C29 C30 31.9(7) . . . . ?
C23 P2 C29 C34 -156.3(7) . . . . ?
C23 C24 C25 C26 1.2(15) . . . . ?
C27 C26 C25 C24 -3.3(15) . . . . ?
C10 C9 C14 C13 -1.8(11) . . . . ?
C14 C9 C10 C11 1.6(11) . . . . ?
C4 C3 C2 C1 178.9(7) . . . . ?
C4 C3 C2 C7 1.2(11) . . . . ?
C4 C5 C6 C7 -1.3(13) . . . . ?
C11 C12 C13 C14 1.5(12) . . . . ?
C31 C30 C29 P2 172.3(6) . . . . ?
C31 C30 C29 C34 0.4(11) . . . . ?
C26 C27 C28 C23 -1.9(15) . . . . ?
C13 C12 C11 C10 -1.7(12) . . . . ?
C34 C33 C32 C31 -0.3(14) . . . . ?
C32 C33 C34 C29 -2.3(13) . . . . ?
C16 C15 C20 C19 -1.8(12) . . . . ?
C16 C17 C18 C19 -1.7(16) . . . . ?
C24 C23 C28 C27 -0.2(13) . . . . ?
C22 P2 C29 C30 141.9(6) . . . . ?
C22 P2 C29 C34 -46.4(7) . . . . ?
C22 P2 C23 C24 -19.8(8) . . . . ?
C22 P2 C23 C28 166.8(7) . . . . ?
C28 C23 C24 C25 0.6(13) . . . . ?
C28 C27 C26 C25 3.6(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 126 electrons were 
found in a volume of 758Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.8[C4H8O] per Asymmetric Unit 
which account for 128 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.216 -0.250 0.000 378.9 63.2 '1.6 C4H8O'
2 -0.241 0.250 0.500 378.9 69.4 '1.6 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.918(8)
2 0.082(8)

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2251737'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_audit_creation_date             2023-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 Cl2 O2 P2 Re'
_chemical_formula_sum            'C34 H31 Cl2 O2 P2 Re'
_chemical_formula_weight         790.63
_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'
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      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                   10.5704(4)
_cell_length_b                   11.4035(5)
_cell_length_c                   13.9505(6)
_cell_angle_alpha                107.3720(10)
_cell_angle_beta                 92.398(2)
_cell_angle_gamma                106.532(2)
_cell_volume                     1523.69(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      57.014
_cell_measurement_theta_min      3.719
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    4.299
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       noodle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17755
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         1.544
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5674
_reflns_number_total             6197
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.518
_refine_diff_density_min         -2.040
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6197
_refine_ls_number_restraints     691
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.048
_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)+(0.0465P)²+6.5948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0992
_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. Rigid bond restraints
 Re1, P1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
Re1 \\sim P1: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.001 within 2A
C10 \\sim C1 \\sim C3 \\sim C2 \\sim C11 \\sim C15 \\sim C8 \\sim C23 \\sim C29
\\sim C16 \\sim C7 \\sim C25 \\sim C5 \\sim C9 \\sim C12 \\sim C4 \\sim C22
\\sim C28 \\sim C19 \\sim C24 \\sim C20 \\sim C14 \\sim C6 \\sim C18 \\sim C13
\\sim C26 \\sim C17 \\sim C30 \\sim C27 \\sim C34 \\sim C21 \\sim C32 \\sim C33
\\sim C31: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
Uanis(P2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
4. Rigid body (RIGU) restrains
 P1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C8(H8), C7(H7), C25(H25), C5(H5), C12(H12), C4(H4),
 C28(H28), C19(H19), C24(H24), C20(H20), C14(H14), C6(H6), C18(H18), C13(H13),
 C26(H26), C17(H17), C30(H30), C27(H27), C34(H34), C21(H21), C32(H32), C33(H33),
  C31(H31)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.49701(2) 0.29706(2) 0.74721(2) 0.01756(8) Uani 1 1 d . U . . .
P2 P 0.74552(11) 0.64334(10) 0.89024(8) 0.0084(2) Uani 1 1 d . U . . .
Cl2 Cl 0.31823(11) 0.11308(11) 0.75494(9) 0.0191(2) Uani 1 1 d . . . . .
Cl1 Cl 0.64940(11) 0.23414(12) 0.83912(9) 0.0188(2) Uani 1 1 d . . . . .
P1 P 0.33656(11) 0.34172(11) 0.64223(9) 0.0107(2) Uani 1 1 d . U . A 1
O1 O 0.5268(3) 0.1811(3) 0.6172(2) 0.0136(7) Uani 1 1 d . . . . .
O2 O 0.4820(3) 0.4256(3) 0.8403(2) 0.0127(6) Uani 1 1 d . . . . .
C10 C 0.6306(4) 0.7303(4) 0.8781(3) 0.0122(8) Uani 1 1 d . U . . .
C1 C 0.6684(4) 0.4188(4) 0.7128(3) 0.0098(8) Uani 1 1 d . U . . .
C3 C 0.6204(4) 0.2305(4) 0.5635(3) 0.0127(8) Uani 1 1 d . U . . .
C2 C 0.7030(4) 0.3569(4) 0.6127(3) 0.0113(8) Uani 1 1 d . U . . .
C11 C 0.5483(4) 0.7597(4) 0.9511(4) 0.0139(9) Uani 1 1 d . U . . .
H11 H 0.547505 0.729802 1.007856 0.017 Uiso 1 1 calc R U . . .
C15 C 0.6312(5) 0.7754(5) 0.7944(4) 0.0168(9) Uani 1 1 d . U . . .
H15 H 0.686047 0.754182 0.743961 0.020 Uiso 1 1 calc R U . . .
C8 C 0.7526(4) 0.5372(4) 0.7711(3) 0.0120(8) Uani 1 1 d . U . . .
H8 H 0.829324 0.567864 0.741606 0.014 Uiso 1 1 calc R U . . .
C23 C 0.2150(4) 0.3957(5) 0.7175(4) 0.0140(8) Uani 1 1 d . U . . .
C29 C 0.2365(5) 0.2169(5) 0.5282(4) 0.0183(9) Uani 1 1 d . U . . .
C16 C 0.9106(5) 0.7586(4) 0.9271(4) 0.0137(8) Uani 1 1 d . U . . .
C7 C 0.8027(5) 0.4113(5) 0.5618(4) 0.0158(9) Uani 1 1 d . U . . .
H7 H 0.861722 0.496194 0.594108 0.019 Uiso 1 1 calc R U . . .
C25 C 0.0025(5) 0.3493(5) 0.7778(4) 0.0221(10) Uani 1 1 d . U . . .
H25 H -0.081723 0.289684 0.776704 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7310(5) 0.2169(5) 0.4177(4) 0.0195(10) Uani 1 1 d . U . . .
H5 H 0.740804 0.169957 0.351148 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7148(5) 0.5788(5) 0.9928(3) 0.0145(9) Uani 1 1 d . U . . .
H9A H 0.727340 0.649724 1.056391 0.022 Uiso 1 1 calc R U . . .
H9B H 0.777056 0.530863 0.997813 0.022 Uiso 1 1 calc R U . . .
H9C H 0.623144 0.520442 0.980043 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4671(5) 0.8332(5) 0.9400(4) 0.0186(9) Uani 1 1 d . U . . .
H12 H 0.409588 0.852069 0.988903 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6327(5) 0.1598(5) 0.4667(4) 0.0172(9) Uani 1 1 d . U . . .
H4 H 0.575045 0.074117 0.434722 0.021 Uiso 1 1 calc R U . . .
C22 C 0.4170(5) 0.4723(5) 0.5963(4) 0.0220(10) Uani 1 1 d . U . . .
H22A H 0.349485 0.494312 0.561028 0.033 Uiso 1 1 calc R U . A 1
H22B H 0.477582 0.445608 0.549208 0.033 Uiso 1 1 calc R U . A 1
H22C H 0.467720 0.548016 0.653573 0.033 Uiso 1 1 calc R U . A 1
C28 C 0.2461(5) 0.5241(5) 0.7784(4) 0.0218(10) Uani 1 1 d . U . . .
H28 H 0.328949 0.584718 0.778059 0.026 Uiso 1 1 calc R U . . .
C19 C 1.1666(5) 0.9357(5) 0.9792(4) 0.0225(10) Uani 1 1 d . U . . .
H19 H 1.253930 0.995734 0.996776 0.027 Uiso 1 1 calc R U . . .
C24 C 0.0928(5) 0.3088(5) 0.7174(4) 0.0196(9) Uani 1 1 d . U . . .
H24 H 0.070893 0.220982 0.675838 0.024 Uiso 1 1 calc R U . . .
C20 C 1.0935(5) 0.9119(5) 0.8871(4) 0.0237(10) Uani 1 1 d . U . . .
H20 H 1.130592 0.956038 0.841909 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5517(5) 0.8508(5) 0.7856(4) 0.0197(10) Uani 1 1 d . U . . .
H14 H 0.553855 0.882719 0.729970 0.024 Uiso 1 1 calc R U . . .
C6 C 0.8161(5) 0.3426(5) 0.4648(4) 0.0198(10) Uani 1 1 d . U . . .
H6 H 0.882997 0.380928 0.430227 0.024 Uiso 1 1 calc R U . . .
C18 C 1.1137(5) 0.8730(5) 1.0454(4) 0.0243(11) Uani 1 1 d . U . . .
H18 H 1.164156 0.889865 1.108708 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4691(5) 0.8797(5) 0.8579(4) 0.0190(10) Uani 1 1 d . U . . .
H13 H 0.414256 0.930743 0.851573 0.023 Uiso 1 1 calc R U . . .
C26 C 0.0348(5) 0.4761(6) 0.8395(4) 0.0246(10) Uani 1 1 d . U . . .
H26 H -0.026463 0.503180 0.881953 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9858(5) 0.7846(5) 1.0192(4) 0.0189(9) Uani 1 1 d . U . . .
H17 H 0.949487 0.741389 1.065179 0.023 Uiso 1 1 calc R U . . .
C30 C 0.2599(6) 0.1000(5) 0.4863(4) 0.0276(11) Uani 1 1 d . U . . .
H30 H 0.327116 0.079906 0.519624 0.033 Uiso 1 1 calc R U . . .
C27 C 0.1552(6) 0.5638(5) 0.8400(4) 0.0264(11) Uani 1 1 d . U . . .
H27 H 0.176594 0.651207 0.882246 0.032 Uiso 1 1 calc R U . . .
C34 C 0.1345(5) 0.2431(6) 0.4800(4) 0.0248(10) Uani 1 1 d . U . . .
H34 H 0.117426 0.322972 0.507970 0.030 Uiso 1 1 calc R U . . .
C21 C 0.9674(5) 0.8247(5) 0.8606(4) 0.0211(10) Uani 1 1 d . U . . .
H21 H 0.917962 0.808687 0.797004 0.025 Uiso 1 1 calc R U . . .
C32 C 0.0841(6) 0.0373(6) 0.3476(4) 0.0286(12) Uani 1 1 d . U . . .
H32 H 0.033389 -0.023007 0.285680 0.034 Uiso 1 1 calc R U . . .
C33 C 0.0576(6) 0.1523(6) 0.3911(4) 0.0284(11) Uani 1 1 d . U . . .
H33 H -0.013704 0.169607 0.359977 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1849(6) 0.0110(6) 0.3950(5) 0.0354(13) Uani 1 1 d . U . . .
H31 H 0.203551 -0.067861 0.365647 0.042 Uiso 1 1 calc R U . . .


_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 Cl2 2.4249(11) . ?
Re1 Cl1 2.4058(11) . ?
Re1 P1 2.4515(11) . ?
Re1 O1 1.997(3) . ?
Re1 O2 1.695(3) . ?
Re1 C1 2.116(4) . ?
P2 C10 1.804(5) . ?
P2 C8 1.758(5) . ?
P2 C16 1.804(5) . ?
P2 C9 1.796(5) . ?
P1 C23 1.820(5) . ?
P1 C29 1.824(5) . ?
P1 C22 1.802(5) . ?
O1 C3 1.362(6) . ?
C10 C11 1.394(7) . ?
C10 C15 1.410(7) . ?
C1 C2 1.477(6) . ?
C1 C8 1.370(6) . ?
C3 C2 1.397(6) . ?
C3 C4 1.384(7) . ?
C2 C7 1.398(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(7) . ?
C8 H8 0.9500 . ?
C23 C28 1.390(7) . ?
C23 C24 1.386(7) . ?
C29 C30 1.384(8) . ?
C29 C34 1.394(7) . ?
C16 C17 1.387(7) . ?
C16 C21 1.413(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.382(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(7) . ?
C25 C26 1.379(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(7) . ?
C5 C6 1.397(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.396(7) . ?
C4 H4 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.396(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(8) . ?
C19 C18 1.373(8) . ?
C24 H24 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.374(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.388(8) . ?
C6 H6 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.394(7) . ?
C13 H13 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.374(8) . ?
C17 H17 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.403(8) . ?
C27 H27 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.394(8) . ?
C21 H21 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.384(9) . ?
C32 C31 1.380(8) . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?

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 P1 88.09(4) . . ?
Cl1 Re1 Cl2 89.06(4) . . ?
Cl1 Re1 P1 174.85(4) . . ?
O1 Re1 Cl2 87.37(10) . . ?
O1 Re1 Cl1 89.72(10) . . ?
O1 Re1 P1 85.86(10) . . ?
O1 Re1 C1 78.13(15) . . ?
O2 Re1 Cl2 105.11(11) . . ?
O2 Re1 Cl1 100.02(11) . . ?
O2 Re1 P1 84.88(11) . . ?
O2 Re1 O1 164.17(14) . . ?
O2 Re1 C1 90.00(16) . . ?
C1 Re1 Cl2 164.75(12) . . ?
C1 Re1 Cl1 86.18(12) . . ?
C1 Re1 P1 95.49(12) . . ?
C10 P2 C16 107.7(2) . . ?
C8 P2 C10 110.3(2) . . ?
C8 P2 C16 104.3(2) . . ?
C8 P2 C9 118.0(2) . . ?
C9 P2 C10 110.4(2) . . ?
C9 P2 C16 105.4(2) . . ?
C23 P1 Re1 110.27(15) . . ?
C23 P1 C29 104.3(2) . . ?
C29 P1 Re1 121.09(17) . . ?
C22 P1 Re1 111.32(17) . . ?
C22 P1 C23 105.5(2) . . ?
C22 P1 C29 103.1(2) . . ?
C3 O1 Re1 119.6(3) . . ?
C11 C10 P2 122.2(4) . . ?
C11 C10 C15 119.8(4) . . ?
C15 C10 P2 117.9(4) . . ?
C2 C1 Re1 111.8(3) . . ?
C8 C1 Re1 129.9(3) . . ?
C8 C1 C2 118.1(4) . . ?
O1 C3 C2 115.5(4) . . ?
O1 C3 C4 122.0(4) . . ?
C4 C3 C2 122.5(4) . . ?
C3 C2 C1 114.2(4) . . ?
C3 C2 C7 117.9(4) . . ?
C7 C2 C1 127.9(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 H15 120.0 . . ?
P2 C8 H8 113.9 . . ?
C1 C8 P2 132.2(4) . . ?
C1 C8 H8 113.9 . . ?
C28 C23 P1 120.0(4) . . ?
C24 C23 P1 120.5(4) . . ?
C24 C23 C28 119.5(5) . . ?
C30 C29 P1 123.0(4) . . ?
C30 C29 C34 119.0(5) . . ?
C34 C29 P1 118.0(4) . . ?
C17 C16 P2 122.1(4) . . ?
C17 C16 C21 118.1(4) . . ?
C21 C16 P2 119.8(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0(5) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 H4 120.8 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C28 H28 120.1 . . ?
C23 C28 C27 119.8(5) . . ?
C27 C28 H28 120.1 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.8 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.7(5) . . ?
C17 C18 H18 120.2 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C16 C17 C18 121.0(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 119.9(5) . . ?
C26 C27 H27 120.0 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(5) . . ?
C33 C34 H34 119.9 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.5(5) . . ?
C20 C21 H21 119.8 . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31 119.8 . . ?

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 C23 C28 81.8(4) . . . . ?
Re1 P1 C23 C24 -95.9(4) . . . . ?
Re1 P1 C29 C30 -10.7(5) . . . . ?
Re1 P1 C29 C34 171.2(3) . . . . ?
Re1 O1 C3 C2 9.2(5) . . . . ?
Re1 O1 C3 C4 -170.8(3) . . . . ?
Re1 C1 C2 C3 -2.5(5) . . . . ?
Re1 C1 C2 C7 174.6(4) . . . . ?
Re1 C1 C8 P2 -7.6(7) . . . . ?
P2 C10 C11 C12 176.5(4) . . . . ?
P2 C10 C15 C14 -175.3(4) . . . . ?
P2 C16 C17 C18 179.3(4) . . . . ?
P2 C16 C21 C20 -179.4(4) . . . . ?
P1 C23 C28 C27 -176.7(4) . . . . ?
P1 C23 C24 C25 177.5(4) . . . . ?
P1 C29 C30 C31 -176.0(5) . . . . ?
P1 C29 C34 C33 178.2(4) . . . . ?
O1 C3 C2 C1 -3.9(6) . . . . ?
O1 C3 C2 C7 178.7(4) . . . . ?
O1 C3 C4 C5 -179.6(4) . . . . ?
C10 P2 C8 C1 -77.7(5) . . . . ?
C10 P2 C16 C17 116.5(4) . . . . ?
C10 P2 C16 C21 -64.1(4) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C10 C15 C14 C13 -1.5(7) . . . . ?
C1 C2 C7 C6 -175.4(5) . . . . ?
C3 C2 C7 C6 1.7(7) . . . . ?
C2 C1 C8 P2 177.9(4) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C2 C7 C6 C5 -1.2(8) . . . . ?
C11 C10 C15 C14 1.1(7) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C15 C10 C11 C12 0.2(7) . . . . ?
C15 C14 C13 C12 0.5(7) . . . . ?
C8 P2 C10 C11 142.6(4) . . . . ?
C8 P2 C10 C15 -41.0(4) . . . . ?
C8 P2 C16 C17 -126.3(4) . . . . ?
C8 P2 C16 C21 53.1(4) . . . . ?
C8 C1 C2 C3 173.0(4) . . . . ?
C8 C1 C2 C7 -9.8(7) . . . . ?
C23 P1 C29 C30 -135.5(5) . . . . ?
C23 P1 C29 C34 46.3(5) . . . . ?
C23 C28 C27 C26 -0.7(8) . . . . ?
C29 P1 C23 C28 -146.7(4) . . . . ?
C29 P1 C23 C24 35.6(4) . . . . ?
C29 C30 C31 C32 -2.1(10) . . . . ?
C29 C34 C33 C32 -2.2(9) . . . . ?
C16 P2 C10 C11 -104.2(4) . . . . ?
C16 P2 C10 C15 72.2(4) . . . . ?
C16 P2 C8 C1 166.9(5) . . . . ?
C25 C26 C27 C28 -0.6(8) . . . . ?
C9 P2 C10 C11 10.4(4) . . . . ?
C9 P2 C10 C15 -173.2(4) . . . . ?
C9 P2 C8 C1 50.5(5) . . . . ?
C9 P2 C16 C17 -1.4(5) . . . . ?
C9 P2 C16 C21 178.1(4) . . . . ?
C4 C3 C2 C1 176.2(4) . . . . ?
C4 C3 C2 C7 -1.2(7) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C22 P1 C23 C28 -38.5(4) . . . . ?
C22 P1 C23 C24 143.8(4) . . . . ?
C22 P1 C29 C30 114.5(5) . . . . ?
C22 P1 C29 C34 -63.6(5) . . . . ?
C28 C23 C24 C25 -0.2(7) . . . . ?
C19 C20 C21 C16 0.2(8) . . . . ?
C19 C18 C17 C16 0.0(8) . . . . ?
C24 C23 C28 C27 1.0(7) . . . . ?
C24 C25 C26 C27 1.4(8) . . . . ?
C20 C19 C18 C17 0.3(8) . . . . ?
C6 C5 C4 C3 0.2(7) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C26 C25 C24 C23 -1.1(8) . . . . ?
C17 C16 C21 C20 0.0(8) . . . . ?
C30 C29 C34 C33 0.0(8) . . . . ?
C34 C29 C30 C31 2.1(9) . . . . ?
C21 C16 C17 C18 -0.2(8) . . . . ?
C33 C32 C31 C30 -0.1(10) . . . . ?
C31 C32 C33 C34 2.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT232_1                   
;
PROBLEM: Hirshfeld Test Diff (M-X)  Re1      --P1       .       19.4 s.u.  
RESPONSE:  Large difference about the components of the anisotropic displacement 
parameters along chemical bonds may indicate these atomic sites assigned the 
wrong scattering type thus generate 'problem signals' with this test. 
Data sets corrected for absorption effects with DELREF techniques often 
show large DELU values for bonds involving the heaviest atom[1]. 
However,the main frame is not affected. 
Reference [1]F.L.Hirshfeld, Acta Cryst. 1976. A32, 239-244.
;
# end Validation Reply Form
