# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_pdn2307_2ReL1
_database_code_depnum_ccdc_archive 'CCDC 2372883'
loop_
_audit_author_name
_audit_author_address
'Benson M. Kariuki'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H26 Cl6 N3 O6 P Re2'
_chemical_formula_weight         1248.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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.
;

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                   15.8776(2)
_cell_length_b                   14.0772(2)
_cell_length_c                   19.3595(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.2970(10)
_cell_angle_gamma                90
_cell_volume                     4243.25(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18392
_cell_measurement_theta_min      3.8450
_cell_measurement_theta_max      72.8750

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    15.232
_shelx_estimated_absorpt_T_min   0.151
_shelx_estimated_absorpt_T_max   0.415
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31414
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.909
_diffrn_reflns_theta_max         72.926
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8357
_reflns_number_gt                7286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+7.8511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8357
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4293(4) 0.3080(4) 0.6482(3) 0.0619(15) Uani 1 1 d . . . . .
H1 H 0.478575 0.272424 0.664630 0.074 Uiso 1 1 calc R U . . .
C2 C 0.3521(5) 0.2605(4) 0.6280(4) 0.0686(18) Uani 1 1 d . . . . .
H2 H 0.349844 0.194849 0.632368 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2792(4) 0.3107(4) 0.6014(3) 0.0573(14) Uani 1 1 d . . . . .
H3 H 0.227284 0.279292 0.586565 0.069 Uiso 1 1 calc R U . . .
C4 C 0.2834(3) 0.4100(3) 0.5966(2) 0.0380(10) Uani 1 1 d . . . . .
C5 C 0.3636(3) 0.4526(3) 0.6212(2) 0.0340(9) Uani 1 1 d . . . . .
C6 C 0.2109(3) 0.4686(3) 0.5687(3) 0.0387(10) Uani 1 1 d . . . . .
H6 H 0.158218 0.440655 0.550332 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2187(3) 0.5643(3) 0.5689(2) 0.0316(8) Uani 1 1 d . . . . .
C8 C 0.2983(3) 0.6112(3) 0.5997(2) 0.0318(8) Uani 1 1 d . . . . .
C9 C 0.3706(3) 0.5535(3) 0.6233(2) 0.0311(8) Uani 1 1 d . . . . .
C10 C 0.3071(3) 0.7089(3) 0.6090(2) 0.0363(9) Uani 1 1 d . . . . .
H10 H 0.260605 0.749055 0.594204 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3861(3) 0.7454(3) 0.6408(3) 0.0436(11) Uani 1 1 d . . . . .
H11 H 0.392843 0.810393 0.648699 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4549(3) 0.6848(4) 0.6606(3) 0.0450(11) Uani 1 1 d . . . . .
H12 H 0.507906 0.710529 0.680798 0.054 Uiso 1 1 calc R U . . .
C13 C 0.0917(3) 0.6407(3) 0.5745(2) 0.0346(9) Uani 1 1 d . . . . .
H13 H 0.100545 0.610813 0.618136 0.042 Uiso 1 1 calc R U . . .
C14 C 0.0155(3) 0.7019(3) 0.5580(2) 0.0337(9) Uani 1 1 d . . . . .
C15 C -0.0450(3) 0.6871(4) 0.6002(3) 0.0484(12) Uani 1 1 d . . . . .
H15 H -0.034967 0.640320 0.634738 0.058 Uiso 1 1 calc R U . . .
C16 C -0.1188(3) 0.7395(4) 0.5920(3) 0.0535(13) Uani 1 1 d . . . . .
H16 H -0.159150 0.726857 0.619734 0.064 Uiso 1 1 calc R U . . .
C17 C -0.1335(3) 0.8117(3) 0.5423(3) 0.0447(11) Uani 1 1 d . . . . .
H17 H -0.183632 0.847402 0.536287 0.054 Uiso 1 1 calc R U . . .
C18 C -0.0728(3) 0.8300(3) 0.5017(3) 0.0373(9) Uani 1 1 d . . . . .
H18 H -0.081777 0.879709 0.469487 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0018(3) 0.7753(3) 0.5080(2) 0.0315(8) Uani 1 1 d . . . . .
C20 C 0.0221(3) 0.8709(3) 0.3807(2) 0.0350(9) Uani 1 1 d . . . . .
C21 C -0.0423(3) 0.8253(4) 0.3331(3) 0.0480(12) Uani 1 1 d . . . . .
H21 H -0.055519 0.762168 0.340135 0.058 Uiso 1 1 calc R U . . .
C22 C -0.0866(4) 0.8742(5) 0.2753(3) 0.0605(15) Uani 1 1 d . . . . .
H22 H -0.130887 0.844563 0.244130 0.073 Uiso 1 1 calc R U . . .
C23 C -0.0649(5) 0.9673(5) 0.2639(3) 0.0700(18) Uani 1 1 d . . . . .
H23 H -0.093589 0.999519 0.224267 0.084 Uiso 1 1 calc R U . . .
C24 C -0.0019(5) 1.0119(4) 0.3103(3) 0.0672(17) Uani 1 1 d . . . . .
H24 H 0.011871 1.074704 0.302689 0.081 Uiso 1 1 calc R U . . .
C25 C 0.0417(4) 0.9638(4) 0.3690(3) 0.0478(12) Uani 1 1 d . . . . .
H25 H 0.084581 0.994614 0.400664 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1543(3) 0.8832(3) 0.5074(2) 0.0333(9) Uani 1 1 d . . . . .
C27 C 0.2257(3) 0.9146(3) 0.4812(3) 0.0457(11) Uani 1 1 d . . . . .
H27 H 0.231353 0.898596 0.435723 0.055 Uiso 1 1 calc R U . . .
C28 C 0.2876(4) 0.9694(4) 0.5232(4) 0.0625(17) Uani 1 1 d . . . . .
H28 H 0.334719 0.990479 0.505472 0.075 Uiso 1 1 calc R U . . .
C29 C 0.2808(4) 0.9930(4) 0.5899(4) 0.0665(18) Uani 1 1 d . . . . .
H29 H 0.323611 1.028801 0.617830 0.080 Uiso 1 1 calc R U . . .
C30 C 0.2107(4) 0.9642(4) 0.6160(3) 0.0611(16) Uani 1 1 d . . . . .
H30 H 0.206042 0.981299 0.661458 0.073 Uiso 1 1 calc R U . . .
C31 C 0.1463(3) 0.9096(3) 0.5754(3) 0.0454(11) Uani 1 1 d . . . . .
H31 H 0.098671 0.890899 0.593271 0.055 Uiso 1 1 calc R U . . .
C32 C 0.6333(4) 0.3867(5) 0.7041(3) 0.0643(17) Uani 1 1 d . . . . .
C33 C 0.6424(4) 0.5762(6) 0.7116(3) 0.0678(18) Uani 1 1 d . . . . .
C34 C 0.5787(3) 0.4897(5) 0.5859(3) 0.0558(14) Uani 1 1 d . . . . .
C35 C 0.1919(3) 0.5293(3) 0.4055(3) 0.0393(10) Uani 1 1 d . . . . .
C36 C 0.2599(3) 0.7034(3) 0.4387(2) 0.0377(9) Uani 1 1 d . . . . .
C37 C 0.1314(3) 0.6878(3) 0.3257(2) 0.0388(10) Uani 1 1 d . . . . .
C38 C 0.5073(6) 0.8357(8) 0.5232(5) 0.112(3) Uani 1 1 d . . . . .
H38A H 0.499625 0.882273 0.558337 0.134 Uiso 1 1 calc R U . . .
H38B H 0.460642 0.790307 0.519248 0.134 Uiso 1 1 calc R U . . .
C39 C 0.2867(7) 1.0310(14) 0.3069(11) 0.220(10) Uani 1 1 d . . . . .
H39A H 0.300070 1.033405 0.357913 0.264 Uiso 1 1 calc R U . . .
H39B H 0.339060 1.043128 0.289593 0.264 Uiso 1 1 calc R U . . .
N1 N 0.4366(3) 0.4021(3) 0.6454(2) 0.0443(9) Uani 1 1 d . . . . .
N2 N 0.4486(2) 0.5909(3) 0.6520(2) 0.0371(8) Uani 1 1 d . . . . .
N3 N 0.1478(2) 0.6231(2) 0.53646(18) 0.0315(7) Uani 1 1 d . . . . .
O1 O 0.6823(4) 0.3266(5) 0.7192(3) 0.099(2) Uani 1 1 d . . . . .
O2 O 0.6948(3) 0.6308(5) 0.7303(3) 0.0986(19) Uani 1 1 d . . . . .
O3 O 0.5967(3) 0.4905(4) 0.5330(2) 0.0829(16) Uani 1 1 d . . . . .
O4 O 0.2190(3) 0.4585(3) 0.3934(2) 0.0602(10) Uani 1 1 d . . . . .
O5 O 0.3293(2) 0.7292(3) 0.4452(2) 0.0549(9) Uani 1 1 d . . . . .
O6 O 0.1205(3) 0.7079(3) 0.26790(19) 0.0604(10) Uani 1 1 d . . . . .
P1 P 0.08051(6) 0.80142(7) 0.45385(5) 0.0276(2) Uani 1 1 d . . . . .
Re1 Re 0.55162(2) 0.48729(2) 0.67924(2) 0.04515(7) Uani 1 1 d . . . . .
Re2 Re 0.14567(2) 0.65432(2) 0.42415(2) 0.02829(6) Uani 1 1 d . . . . .
Cl1 Cl 0.50701(9) 0.48011(14) 0.79458(7) 0.0675(4) Uani 1 1 d . . . . .
Cl2 Cl -0.00048(7) 0.58318(8) 0.40329(6) 0.0430(2) Uani 1 1 d . . . . .
Cl3 Cl 0.6019(3) 0.7773(4) 0.5522(2) 0.206(2) Uani 1 1 d . . . . .
Cl4 Cl 0.49955(14) 0.89270(15) 0.44343(11) 0.0858(5) Uani 1 1 d . . . . .
Cl5 Cl 0.2435(4) 0.9115(3) 0.2771(2) 0.191(2) Uani 1 1 d . . . . .
Cl6 Cl 0.2186(6) 1.1074(5) 0.2782(5) 0.302(4) 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
C1 N1 1.333(7) . ?
C1 C2 1.383(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(6) . ?
C4 C6 1.433(6) . ?
C5 N1 1.361(6) . ?
C5 C9 1.425(6) . ?
C6 C7 1.354(6) . ?
C6 H6 0.9300 . ?
C7 N3 1.439(5) . ?
C7 C8 1.446(6) . ?
C8 C10 1.391(6) . ?
C8 C9 1.407(6) . ?
C9 N2 1.361(5) . ?
C10 C11 1.383(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(7) . ?
C11 H11 0.9300 . ?
C12 N2 1.333(6) . ?
C12 H12 0.9300 . ?
C13 N3 1.285(6) . ?
C13 C14 1.469(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(6) . ?
C14 C19 1.403(6) . ?
C15 C16 1.368(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(6) . ?
C18 H18 0.9300 . ?
C19 P1 1.819(4) . ?
C20 C25 1.372(7) . ?
C20 C21 1.392(7) . ?
C20 P1 1.819(4) . ?
C21 C22 1.383(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.395(7) . ?
C26 C27 1.402(7) . ?
C26 P1 1.816(4) . ?
C27 C28 1.382(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.358(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O1 1.149(7) . ?
C32 Re1 1.916(6) . ?
C33 O2 1.139(8) . ?
C33 Re1 1.918(7) . ?
C34 O3 1.114(7) . ?
C34 Re1 1.939(6) . ?
C35 O4 1.128(6) . ?
C35 Re2 1.968(5) . ?
C36 O5 1.144(6) . ?
C36 Re2 1.909(5) . ?
C37 O6 1.134(6) . ?
C37 Re2 1.933(5) . ?
C38 Cl3 1.707(11) . ?
C38 Cl4 1.722(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 Cl6 1.548(15) . ?
C39 Cl5 1.87(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
N1 Re1 2.176(4) . ?
N2 Re1 2.177(4) . ?
N3 Re2 2.212(4) . ?
P1 Re2 2.4335(10) . ?
Re1 Cl1 2.4734(14) . ?
Re2 Cl2 2.4868(10) . ?

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
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 117.1(4) . . ?
C3 C4 C6 123.6(5) . . ?
C5 C4 C6 119.3(4) . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 C9 117.1(4) . . ?
C4 C5 C9 119.7(4) . . ?
C7 C6 C4 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C4 C6 H6 119.8 . . ?
C6 C7 N3 120.5(4) . . ?
C6 C7 C8 121.8(4) . . ?
N3 C7 C8 117.6(4) . . ?
C10 C8 C9 118.2(4) . . ?
C10 C8 C7 124.2(4) . . ?
C9 C8 C7 117.5(4) . . ?
N2 C9 C8 122.0(4) . . ?
N2 C9 C5 117.1(4) . . ?
C8 C9 C5 120.8(4) . . ?
C11 C10 C8 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C8 C10 H10 120.5 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N2 C12 C11 122.9(4) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N3 C13 C14 128.5(4) . . ?
N3 C13 H13 115.8 . . ?
C14 C13 H13 115.8 . . ?
C15 C14 C19 118.9(4) . . ?
C15 C14 C13 114.7(4) . . ?
C19 C14 C13 126.3(4) . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.4(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 118.7(4) . . ?
C18 C19 P1 120.3(3) . . ?
C14 C19 P1 121.0(3) . . ?
C25 C20 C21 119.4(4) . . ?
C25 C20 P1 122.9(4) . . ?
C21 C20 P1 117.6(4) . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.8(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.5(5) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C31 C26 C27 119.1(4) . . ?
C31 C26 P1 122.7(4) . . ?
C27 C26 P1 118.0(4) . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 121.0(6) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C26 119.2(5) . . ?
C30 C31 H31 120.4 . . ?
C26 C31 H31 120.4 . . ?
O1 C32 Re1 179.9(9) . . ?
O2 C33 Re1 178.3(7) . . ?
O3 C34 Re1 178.0(5) . . ?
O4 C35 Re2 178.4(5) . . ?
O5 C36 Re2 176.5(4) . . ?
O6 C37 Re2 177.9(4) . . ?
Cl3 C38 Cl4 115.0(6) . . ?
Cl3 C38 H38A 108.5 . . ?
Cl4 C38 H38A 108.5 . . ?
Cl3 C38 H38B 108.5 . . ?
Cl4 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
Cl6 C39 Cl5 109.1(10) . . ?
Cl6 C39 H39A 109.9 . . ?
Cl5 C39 H39A 109.9 . . ?
Cl6 C39 H39B 109.9 . . ?
Cl5 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C1 N1 C5 117.3(5) . . ?
C1 N1 Re1 127.6(4) . . ?
C5 N1 Re1 115.1(3) . . ?
C12 N2 C9 118.2(4) . . ?
C12 N2 Re1 126.9(3) . . ?
C9 N2 Re1 114.9(3) . . ?
C13 N3 C7 115.6(4) . . ?
C13 N3 Re2 130.2(3) . . ?
C7 N3 Re2 113.8(3) . . ?
C26 P1 C20 106.1(2) . . ?
C26 P1 C19 103.8(2) . . ?
C20 P1 C19 104.8(2) . . ?
C26 P1 Re2 114.72(14) . . ?
C20 P1 Re2 116.67(15) . . ?
C19 P1 Re2 109.65(14) . . ?
C32 Re1 C33 88.4(3) . . ?
C32 Re1 C34 89.1(2) . . ?
C33 Re1 C34 90.2(3) . . ?
C32 Re1 N1 99.0(3) . . ?
C33 Re1 N1 171.9(2) . . ?
C34 Re1 N1 93.2(2) . . ?
C32 Re1 N2 174.1(2) . . ?
C33 Re1 N2 97.0(2) . . ?
C34 Re1 N2 93.19(19) . . ?
N1 Re1 N2 75.50(14) . . ?
C32 Re1 Cl1 92.41(17) . . ?
C33 Re1 Cl1 93.5(2) . . ?
C34 Re1 Cl1 176.02(18) . . ?
N1 Re1 Cl1 82.94(12) . . ?
N2 Re1 Cl1 84.95(11) . . ?
C36 Re2 C37 88.99(19) . . ?
C36 Re2 C35 88.44(19) . . ?
C37 Re2 C35 90.8(2) . . ?
C36 Re2 N3 95.48(16) . . ?
C37 Re2 N3 173.61(16) . . ?
C35 Re2 N3 93.93(17) . . ?
C36 Re2 P1 95.33(14) . . ?
C37 Re2 P1 92.99(14) . . ?
C35 Re2 P1 174.73(14) . . ?
N3 Re2 P1 82.06(9) . . ?
C36 Re2 Cl2 177.27(14) . . ?
C37 Re2 Cl2 90.72(13) . . ?
C35 Re2 Cl2 88.85(13) . . ?
N3 Re2 Cl2 85.03(9) . . ?
P1 Re2 Cl2 87.40(4) . . ?

_refine_diff_density_max         2.066
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_pdn2314_2ReL2
_database_code_depnum_ccdc_archive 'CCDC 2372884'
loop_
_audit_author_name
_audit_author_address
'Benson M. Kariuki'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_pdn2314_2ReL2       
;
PROBLEM: Short Inter D...A Contact  O9       ..O9       .       1.06 Ang.  
RESPONSE: The short contact is between two components of a solvent molecule 
disordered by inversion. The components do not coexist on the same site.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43.50 H38 Cl2 N3 O8 P Re2'
_chemical_formula_weight         1205.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0207(6)
_cell_length_b                   11.2629(5)
_cell_length_c                   20.4684(9)
_cell_angle_alpha                87.135(4)
_cell_angle_beta                 84.370(4)
_cell_angle_gamma                63.675(4)
_cell_volume                     2266.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7338
_cell_measurement_theta_min      4.2890
_cell_measurement_theta_max      72.6860

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             1166
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    12.148
_shelx_estimated_absorpt_T_min   0.151
_shelx_estimated_absorpt_T_max   0.376
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16554
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.341
_diffrn_reflns_theta_max         72.935
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8777
_reflns_number_gt                6841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+1.4676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8777
_refine_ls_number_parameters     686
_refine_ls_number_restraints     1070
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6591(7) 0.8513(6) 0.4313(3) 0.0402(14) Uani 1 1 d . . . . .
H1 H 0.658866 0.927629 0.449168 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6437(7) 0.8502(7) 0.3648(3) 0.0440(15) Uani 1 1 d . . . . .
H2 H 0.633504 0.924557 0.337796 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6433(7) 0.7396(7) 0.3383(3) 0.0437(15) Uani 1 1 d . . . . .
H3 H 0.633849 0.737161 0.292865 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6570(7) 0.6316(6) 0.3790(3) 0.0387(13) Uani 1 1 d . . . . .
C5 C 0.6714(6) 0.6410(6) 0.4458(3) 0.0331(12) Uani 1 1 d . . . . .
C6 C 0.6588(7) 0.5107(7) 0.3578(3) 0.0414(14) Uani 1 1 d . . . . .
C7 C 0.6670(7) 0.4125(6) 0.4014(3) 0.0430(15) Uani 1 1 d . . . . .
H7 H 0.664016 0.335467 0.386274 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6799(6) 0.4230(6) 0.4689(3) 0.0371(13) Uani 1 1 d . . . . .
C9 C 0.6859(6) 0.5358(6) 0.4907(3) 0.0343(12) Uani 1 1 d . . . . .
C10 C 0.6897(7) 0.3230(7) 0.5148(3) 0.0455(15) Uani 1 1 d . . . . .
H10 H 0.681692 0.246956 0.502141 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7110(8) 0.3371(7) 0.5785(3) 0.0486(17) Uani 1 1 d . . . . .
H11 H 0.718340 0.270565 0.610386 0.058 Uiso 1 1 calc R U . . .
C12 C 0.7216(7) 0.4495(7) 0.5955(3) 0.0463(16) Uani 1 1 d . . . . .
H12 H 0.739929 0.456023 0.639238 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6997(6) 0.9100(7) 0.5814(3) 0.0439(15) Uani 1 1 d . . . . .
C14 C 0.7328(8) 0.7102(8) 0.6681(4) 0.0539(18) Uani 1 1 d . . . . .
C15 C 0.9035(9) 0.6621(8) 0.5585(4) 0.0565(19) Uani 1 1 d . . . . .
C16 C 0.9303(8) 0.5239(7) 0.2847(4) 0.0516(17) Uani 1 1 d . . . . .
C17 C 0.9459(10) 0.2807(8) 0.2878(4) 0.063(2) Uani 1 1 d . . . . .
C18 C 1.0294(9) 0.3725(8) 0.1779(3) 0.0574(19) Uani 1 1 d . . . . .
N3 N 0.6507(6) 0.4980(6) 0.2879(3) 0.0457(13) Uani 0.588(5) 1 d D . P A 1
H3A H 0.596825 0.590637 0.272199 0.055 Uiso 0.588(5) 1 calc R U P A 1
P1 P 0.7716(5) 0.3273(4) 0.15606(18) 0.0447(11) Uani 0.588(5) 1 d D U P A 1
C19 C 0.5658(12) 0.4256(12) 0.2761(5) 0.042(2) Uani 0.588(5) 1 d D U P A 1
H19A H 0.623465 0.328931 0.278898 0.051 Uiso 0.588(5) 1 calc R U P A 1
H19B H 0.490737 0.449290 0.311270 0.051 Uiso 0.588(5) 1 calc R U P A 1
C20 C 0.5063(7) 0.4581(9) 0.2101(3) 0.044(2) Uani 0.588(5) 1 d DG U P A 1
C21 C 0.5880(6) 0.4164(8) 0.1516(3) 0.047(2) Uani 0.588(5) 1 d DG U P A 1
C22 C 0.5293(7) 0.4416(9) 0.0923(3) 0.048(2) Uani 0.588(5) 1 d DG U P A 1
H22 H 0.585127 0.413154 0.052331 0.058 Uiso 0.588(5) 1 calc R U P A 1
C23 C 0.3889(8) 0.5085(10) 0.0914(3) 0.054(2) Uani 0.588(5) 1 d DG U P A 1
H23 H 0.348790 0.525680 0.050789 0.065 Uiso 0.588(5) 1 calc R U P A 1
C24 C 0.3072(6) 0.5501(9) 0.1498(4) 0.057(2) Uani 0.588(5) 1 d DG U P A 1
H24 H 0.211244 0.595789 0.149180 0.069 Uiso 0.588(5) 1 calc R U P A 1
C25 C 0.3659(7) 0.5249(9) 0.2092(3) 0.053(2) Uani 0.588(5) 1 d DG U P A 1
H25 H 0.310033 0.553371 0.249115 0.063 Uiso 0.588(5) 1 calc R U P A 1
C26 C 0.8395(9) 0.3094(8) 0.0689(3) 0.048(2) Uani 0.588(5) 1 d DG U P A 1
C27 C 0.8681(9) 0.1977(7) 0.0326(3) 0.052(2) Uani 0.588(5) 1 d DG U P A 1
H27 H 0.850323 0.127988 0.052080 0.063 Uiso 0.588(5) 1 calc R U P A 1
C28 C 0.9226(10) 0.1878(8) -0.0322(3) 0.060(2) Uani 0.588(5) 1 d DG U P A 1
H28 H 0.942103 0.111446 -0.057017 0.072 Uiso 0.588(5) 1 calc R U P A 1
C29 C 0.9485(10) 0.2898(9) -0.0607(3) 0.061(3) Uani 0.588(5) 1 d DG U P A 1
H29 H 0.985777 0.283072 -0.105004 0.074 Uiso 0.588(5) 1 calc R U P A 1
C30 C 0.9199(11) 0.4016(8) -0.0244(4) 0.055(2) Uani 0.588(5) 1 d DG U P A 1
H30 H 0.937673 0.471241 -0.043894 0.066 Uiso 0.588(5) 1 calc R U P A 1
C31 C 0.8654(11) 0.4114(7) 0.0404(4) 0.049(2) Uani 0.588(5) 1 d DG U P A 1
H31 H 0.845893 0.487786 0.065203 0.058 Uiso 0.588(5) 1 calc R U P A 1
C32 C 0.7966(10) 0.1566(7) 0.1766(5) 0.051(2) Uani 0.588(5) 1 d DG U P A 1
C33 C 0.6933(8) 0.1183(8) 0.1744(5) 0.060(2) Uani 0.588(5) 1 d DG U P A 1
H33 H 0.606581 0.180596 0.162198 0.072 Uiso 0.588(5) 1 calc R U P A 1
C34 C 0.7169(10) -0.0113(9) 0.1900(6) 0.066(3) Uani 0.588(5) 1 d DG U P A 1
H34 H 0.646305 -0.037508 0.188476 0.080 Uiso 0.588(5) 1 calc R U P A 1
C35 C 0.8438(11) -0.1025(7) 0.2078(5) 0.066(3) Uani 0.588(5) 1 d DG U P A 1
H35 H 0.859909 -0.191074 0.218446 0.079 Uiso 0.588(5) 1 calc R U P A 1
C36 C 0.9471(9) -0.0642(8) 0.2100(5) 0.067(3) Uani 0.588(5) 1 d DG U P A 1
H36 H 1.033792 -0.126539 0.222139 0.081 Uiso 0.588(5) 1 calc R U P A 1
C37 C 0.9235(9) 0.0654(9) 0.1944(5) 0.057(2) Uani 0.588(5) 1 d DG U P A 1
H37 H 0.994071 0.091564 0.195861 0.068 Uiso 0.588(5) 1 calc R U P A 1
N3A N 0.6507(6) 0.4980(6) 0.2879(3) 0.0457(13) Uani 0.412(5) 1 d D U P A 2
H3A1 H 0.586536 0.585263 0.269977 0.055 Uiso 0.412(5) 1 calc R U P A 2
P1A P 0.8154(7) 0.2891(6) 0.1575(3) 0.0442(15) Uani 0.412(5) 1 d D U P A 2
C19A C 0.6032(17) 0.3927(14) 0.2754(6) 0.041(3) Uani 0.412(5) 1 d D U P A 2
H19C H 0.680196 0.303498 0.278337 0.050 Uiso 0.412(5) 1 calc R U P A 2
H19D H 0.530835 0.398609 0.309692 0.050 Uiso 0.412(5) 1 calc R U P A 2
C20A C 0.5495(10) 0.4113(12) 0.2082(4) 0.042(2) Uani 0.412(5) 1 d DG U P A 2
C21A C 0.6351(8) 0.3669(11) 0.1511(5) 0.043(2) Uani 0.412(5) 1 d DG U P A 2
C22A C 0.5808(10) 0.3771(13) 0.0914(4) 0.052(3) Uani 0.412(5) 1 d DG U P A 2
H22A H 0.639312 0.346820 0.052331 0.062 Uiso 0.412(5) 1 calc R U P A 2
C23A C 0.4408(11) 0.4317(14) 0.0889(4) 0.056(3) Uani 0.412(5) 1 d DG U P A 2
H23A H 0.403648 0.438694 0.048067 0.067 Uiso 0.412(5) 1 calc R U P A 2
C24A C 0.3551(8) 0.4761(13) 0.1460(5) 0.054(3) Uani 0.412(5) 1 d DG U P A 2
H24A H 0.259458 0.513357 0.144263 0.064 Uiso 0.412(5) 1 calc R U P A 2
C25A C 0.4095(9) 0.4658(13) 0.2057(5) 0.049(3) Uani 0.412(5) 1 d DG U P A 2
H25A H 0.350931 0.496148 0.244722 0.058 Uiso 0.412(5) 1 calc R U P A 2
C26A C 0.9015(12) 0.2746(10) 0.0751(4) 0.046(2) Uani 0.412(5) 1 d DG U P A 2
C27A C 0.9879(13) 0.1518(9) 0.0480(5) 0.061(3) Uani 0.412(5) 1 d DG U P A 2
H27A H 1.002313 0.073014 0.072104 0.073 Uiso 0.412(5) 1 calc R U P A 2
C28A C 1.0532(13) 0.1443(10) -0.0144(5) 0.069(3) Uani 0.412(5) 1 d DG U P A 2
H28A H 1.112243 0.060400 -0.032916 0.083 Uiso 0.412(5) 1 calc R U P A 2
C29A C 1.0321(14) 0.2596(13) -0.0496(4) 0.063(3) Uani 0.412(5) 1 d DG U P A 2
H29A H 1.076687 0.254457 -0.092284 0.076 Uiso 0.412(5) 1 calc R U P A 2
C30A C 0.9456(16) 0.3823(11) -0.0225(6) 0.056(3) Uani 0.412(5) 1 d DG U P A 2
H30A H 0.931200 0.461131 -0.046632 0.067 Uiso 0.412(5) 1 calc R U P A 2
C31A C 0.8803(14) 0.3898(9) 0.0399(6) 0.049(3) Uani 0.412(5) 1 d DG U P A 2
H31A H 0.821269 0.473748 0.058388 0.059 Uiso 0.412(5) 1 calc R U P A 2
C32A C 0.8579(13) 0.1201(8) 0.1833(6) 0.049(2) Uani 0.412(5) 1 d DG U P A 2
C33A C 0.7620(11) 0.0716(11) 0.1825(7) 0.055(3) Uani 0.412(5) 1 d DG U P A 2
H33A H 0.674135 0.127444 0.169156 0.066 Uiso 0.412(5) 1 calc R U P A 2
C34A C 0.7948(14) -0.0588(11) 0.2011(8) 0.060(3) Uani 0.412(5) 1 d DG U P A 2
H34A H 0.729272 -0.091979 0.200548 0.072 Uiso 0.412(5) 1 calc R U P A 2
C35A C 0.9234(15) -0.1406(9) 0.2206(7) 0.062(3) Uani 0.412(5) 1 d DG U P A 2
H35A H 0.945756 -0.229639 0.233332 0.074 Uiso 0.412(5) 1 calc R U P A 2
C36A C 1.0192(12) -0.0920(10) 0.2214(7) 0.064(3) Uani 0.412(5) 1 d DG U P A 2
H36A H 1.107104 -0.147879 0.234723 0.077 Uiso 0.412(5) 1 calc R U P A 2
C37A C 0.9865(12) 0.0384(11) 0.2028(7) 0.059(3) Uani 0.412(5) 1 d DG U P A 2
H37A H 1.051970 0.071544 0.203331 0.070 Uiso 0.412(5) 1 calc R U P A 2
N1 N 0.6742(5) 0.7495(5) 0.4707(2) 0.0359(11) Uani 1 1 d . . . . .
N2 N 0.7078(5) 0.5486(5) 0.5542(2) 0.0366(11) Uani 1 1 d . . . . .
O1 O 0.6934(6) 1.0144(6) 0.5855(3) 0.0637(14) Uani 1 1 d . . . . .
O2 O 0.7427(7) 0.6968(6) 0.7229(2) 0.0726(17) Uani 1 1 d . . . . .
O3 O 1.0191(6) 0.6176(7) 0.5496(3) 0.0789(18) Uani 1 1 d . . . . .
O4 O 0.9772(6) 0.5734(6) 0.3127(3) 0.0671(15) Uani 1 1 d . . . . .
O5 O 1.0003(8) 0.1939(6) 0.3230(3) 0.088(2) Uani 1 1 d . . . . .
O6 O 1.1300(6) 0.3392(7) 0.1449(3) 0.0763(18) Uani 1 1 d . . . . .
Cl1 Cl 0.46019(16) 0.81861(15) 0.59444(8) 0.0436(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7377(2) 0.63484(18) 0.16771(8) 0.0539(4) Uani 1 1 d . . . . .
Re1 Re 0.70972(3) 0.73590(3) 0.57483(2) 0.03619(9) Uani 1 1 d . . . . .
Re2 Re 0.86289(3) 0.42896(3) 0.23140(2) 0.04498(10) Uani 1 1 d D . . . .
C38 C 0.6621(18) 0.0220(14) 0.7631(8) 0.170(7) Uani 1 1 d D U . . .
H38A H 0.678874 -0.033650 0.802732 0.255 Uiso 1 1 calc R U . . .
H38B H 0.586234 0.020719 0.742372 0.255 Uiso 1 1 calc R U . . .
H38C H 0.743801 -0.012266 0.732353 0.255 Uiso 1 1 calc R U . . .
C39 C 0.6301(13) 0.1515(15) 0.7800(7) 0.110(4) Uani 1 1 d D U . . .
C40 C 0.6235(16) 0.1754(17) 0.8517(7) 0.148(6) Uani 1 1 d D . . . .
H40A H 0.647515 0.091774 0.875934 0.222 Uiso 1 1 calc R U . . .
H40B H 0.687601 0.210886 0.859326 0.222 Uiso 1 1 calc R U . . .
H40C H 0.531224 0.239183 0.866977 0.222 Uiso 1 1 calc R U . . .
O7 O 0.6053(9) 0.2377(9) 0.7369(4) 0.112(3) Uani 1 1 d D . . . .
C41 C 0.549(2) 0.947(2) 0.9224(12) 0.107(7) Uani 0.5 1 d D U P . .
H41A H 0.565334 1.024383 0.911050 0.161 Uiso 0.5 1 calc R U P . .
H41B H 0.566059 0.893990 0.882940 0.161 Uiso 0.5 1 calc R U P . .
H41C H 0.454267 0.976225 0.940168 0.161 Uiso 0.5 1 calc R U P . .
C42 C 0.634(2) 0.871(2) 0.9686(10) 0.134(6) Uani 0.5 1 d D U P . .
C43 C 0.730(3) 0.922(3) 0.9876(15) 0.142(9) Uani 0.5 1 d D U P . .
H43A H 0.713396 1.004619 0.964148 0.213 Uiso 0.5 1 calc R U P . .
H43B H 0.716410 0.937171 1.035048 0.213 Uiso 0.5 1 calc R U P . .
H43C H 0.823847 0.855759 0.976204 0.213 Uiso 0.5 1 calc R U P . .
O8 O 0.632(2) 0.768(2) 0.9906(11) 0.153(7) Uani 0.5 1 d D U P . .
C44 C 0.055(3) 0.071(3) 0.6264(9) 0.136(9) Uani 0.5 1 d D U P . .
H44A H 0.135019 0.055129 0.649087 0.204 Uiso 0.5 1 calc R U P . .
H44B H -0.002943 0.166308 0.623302 0.204 Uiso 0.5 1 calc R U P . .
H44C H 0.003781 0.028265 0.650947 0.204 Uiso 0.5 1 calc R U P . .
C45 C 0.0999(18) 0.013(3) 0.5577(11) 0.117(6) Uani 0.5 1 d D U P . .
H45A H 0.153238 0.054883 0.533510 0.140 Uiso 0.5 1 calc R U P . .
H45B H 0.159960 -0.083126 0.561147 0.140 Uiso 0.5 1 calc R U P . .
C46 C -0.005(3) 0.014(3) 0.4487(8) 0.118(6) Uani 0.5 1 d D U P . .
H46A H 0.090508 -0.016974 0.430821 0.141 Uiso 0.5 1 calc R U P . .
H46B H -0.060153 0.099786 0.427376 0.141 Uiso 0.5 1 calc R U P . .
C47 C -0.056(3) -0.088(3) 0.4330(12) 0.130(9) Uani 0.5 1 d D U P . .
H47A H -0.048289 -0.098805 0.385372 0.195 Uiso 0.5 1 calc R U P . .
H47B H -0.000799 -0.173021 0.453591 0.195 Uiso 0.5 1 calc R U P . .
H47C H -0.151246 -0.056426 0.450151 0.195 Uiso 0.5 1 calc R U P . .
O9 O -0.0157(18) 0.0327(18) 0.5201(8) 0.108(5) Uani 0.5 1 d D U P . .


_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
C1 N1 1.326(8) . ?
C1 C2 1.389(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(8) . ?
C4 C6 1.441(9) . ?
C5 N1 1.361(8) . ?
C5 C9 1.423(8) . ?
C6 C7 1.362(9) . ?
C6 N3A 1.459(8) . ?
C6 N3 1.459(8) . ?
C7 C8 1.420(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(8) . ?
C8 C10 1.403(9) . ?
C9 N2 1.372(7) . ?
C10 C11 1.375(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(10) . ?
C11 H11 0.9500 . ?
C12 N2 1.327(8) . ?
C12 H12 0.9500 . ?
C13 O1 1.154(8) . ?
C13 Re1 1.925(7) . ?
C14 O2 1.133(9) . ?
C14 Re1 1.941(8) . ?
C15 O3 1.143(9) . ?
C15 Re1 1.917(9) . ?
C16 O4 1.118(9) . ?
C16 Re2 1.967(8) . ?
C17 O5 1.153(10) . ?
C17 Re2 1.902(9) . ?
C18 O6 1.155(9) . ?
C18 Re2 1.901(8) . ?
N3 C19 1.529(9) . ?
N3 Re2 2.315(6) . ?
N3 H3A 1.0000 . ?
P1 C21 1.827(7) . ?
P1 C32 1.850(6) . ?
P1 C26 1.850(5) . ?
P1 Re2 2.491(2) . ?
C19 C20 1.517(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
N3A C19A 1.533(11) . ?
N3A Re2 2.315(6) . ?
N3A H3A1 1.0000 . ?
P1A C21A 1.797(8) . ?
P1A C32A 1.810(7) . ?
P1A C26A 1.828(6) . ?
P1A Re2 2.484(2) . ?
C19A C20A 1.520(10) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?
N1 Re1 2.190(5) . ?
N2 Re1 2.182(5) . ?
Cl1 Re1 2.4779(16) . ?
Cl2 Re2 2.4886(18) . ?
C38 C39 1.393(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O7 1.232(15) . ?
C39 C40 1.496(17) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.375(19) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 O8 1.230(17) . ?
C42 C43 1.491(18) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.521(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O9 1.479(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H47C 0.90(4) 2_556 ?
C46 O9 1.474(10) . ?
C46 C47 1.540(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

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
N1 C1 C2 122.3(6) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.6(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 117.5(6) . . ?
C3 C4 C6 125.2(6) . . ?
C5 C4 C6 117.3(6) . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 C9 116.6(5) . . ?
C4 C5 C9 121.3(5) . . ?
C7 C6 C4 121.2(6) . . ?
C7 C6 N3A 121.4(6) . . ?
C4 C6 N3A 117.4(5) . . ?
C7 C6 N3 121.4(6) . . ?
C4 C6 N3 117.4(5) . . ?
C6 C7 C8 121.3(6) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C10 118.4(6) . . ?
C9 C8 C7 119.1(5) . . ?
C10 C8 C7 122.5(6) . . ?
N2 C9 C8 122.3(5) . . ?
N2 C9 C5 118.0(5) . . ?
C8 C9 C5 119.7(5) . . ?
C11 C10 C8 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
C8 C10 H10 120.6 . . ?
C10 C11 C12 119.2(6) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 123.8(6) . . ?
N2 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
O1 C13 Re1 179.8(7) . . ?
O2 C14 Re1 178.2(7) . . ?
O3 C15 Re1 179.1(8) . . ?
O4 C16 Re2 175.1(7) . . ?
O5 C17 Re2 176.4(8) . . ?
O6 C18 Re2 179.4(8) . . ?
C6 N3 C19 111.9(6) . . ?
C6 N3 Re2 110.5(4) . . ?
C19 N3 Re2 118.5(5) . . ?
C6 N3 H3A 104.8 . . ?
C19 N3 H3A 104.8 . . ?
Re2 N3 H3A 104.8 . . ?
C21 P1 C32 102.5(4) . . ?
C21 P1 C26 103.4(4) . . ?
C32 P1 C26 101.3(4) . . ?
C21 P1 Re2 114.0(3) . . ?
C32 P1 Re2 116.2(3) . . ?
C26 P1 Re2 117.4(3) . . ?
C20 C19 N3 113.3(7) . . ?
C20 C19 H19A 108.9 . . ?
N3 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
N3 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 C19 121.6(6) . . ?
C25 C20 C19 118.3(6) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 P1 118.0(4) . . ?
C22 C21 P1 122.0(4) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C27 C26 C31 120.0 . . ?
C27 C26 P1 122.4(4) . . ?
C31 C26 P1 117.6(4) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C33 C32 C37 120.0 . . ?
C33 C32 P1 122.0(5) . . ?
C37 C32 P1 118.0(5) . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C6 N3A C19A 111.6(6) . . ?
C6 N3A Re2 110.5(4) . . ?
C19A N3A Re2 106.0(7) . . ?
C6 N3A H3A1 109.6 . . ?
C19A N3A H3A1 109.6 . . ?
Re2 N3A H3A1 109.6 . . ?
C21A P1A C32A 105.7(5) . . ?
C21A P1A C26A 108.7(5) . . ?
C32A P1A C26A 104.8(5) . . ?
C21A P1A Re2 106.8(4) . . ?
C32A P1A Re2 117.4(5) . . ?
C26A P1A Re2 113.0(4) . . ?
C20A C19A N3A 111.1(8) . . ?
C20A C19A H19C 109.4 . . ?
N3A C19A H19C 109.4 . . ?
C20A C19A H19D 109.4 . . ?
N3A C19A H19D 109.4 . . ?
H19C C19A H19D 108.0 . . ?
C21A C20A C25A 120.0 . . ?
C21A C20A C19A 122.2(8) . . ?
C25A C20A C19A 117.6(8) . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A P1A 121.6(5) . . ?
C20A C21A P1A 118.3(5) . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C20A C25A H25A 120.0 . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A P1A 121.4(6) . . ?
C31A C26A P1A 118.5(6) . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
C33A C32A C37A 120.0 . . ?
C33A C32A P1A 119.7(6) . . ?
C37A C32A P1A 120.3(6) . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C32A C37A H37A 120.0 . . ?
C1 N1 C5 119.2(5) . . ?
C1 N1 Re1 125.5(4) . . ?
C5 N1 Re1 115.3(4) . . ?
C12 N2 C9 117.4(5) . . ?
C12 N2 Re1 128.1(4) . . ?
C9 N2 Re1 114.4(4) . . ?
C15 Re1 C13 90.3(3) . . ?
C15 Re1 C14 88.5(3) . . ?
C13 Re1 C14 89.0(3) . . ?
C15 Re1 N2 92.4(3) . . ?
C13 Re1 N2 171.8(2) . . ?
C14 Re1 N2 98.7(3) . . ?
C15 Re1 N1 94.2(3) . . ?
C13 Re1 N1 96.5(2) . . ?
C14 Re1 N1 173.8(3) . . ?
N2 Re1 N1 75.55(18) . . ?
C15 Re1 Cl1 176.7(2) . . ?
C13 Re1 Cl1 92.97(19) . . ?
C14 Re1 Cl1 92.0(2) . . ?
N2 Re1 Cl1 84.27(14) . . ?
N1 Re1 Cl1 84.95(14) . . ?
C18 Re2 C17 89.6(4) . . ?
C18 Re2 C16 87.4(3) . . ?
C17 Re2 C16 87.1(3) . . ?
C18 Re2 N3A 174.7(3) . . ?
C17 Re2 N3A 93.5(3) . . ?
C16 Re2 N3A 97.0(3) . . ?
C18 Re2 N3 174.7(3) . . ?
C17 Re2 N3 93.5(3) . . ?
C16 Re2 N3 97.0(3) . . ?
C18 Re2 P1A 84.1(3) . . ?
C17 Re2 P1A 90.1(3) . . ?
C16 Re2 P1A 171.1(3) . . ?
N3A Re2 P1A 91.6(2) . . ?
C18 Re2 Cl2 95.7(2) . . ?
C17 Re2 Cl2 174.0(2) . . ?
C16 Re2 Cl2 90.5(2) . . ?
N3A Re2 Cl2 81.36(15) . . ?
N3 Re2 Cl2 81.36(15) . . ?
P1A Re2 Cl2 93.10(16) . . ?
C18 Re2 P1 91.6(3) . . ?
C17 Re2 P1 98.5(3) . . ?
C16 Re2 P1 174.3(2) . . ?
N3 Re2 P1 83.70(17) . . ?
Cl2 Re2 P1 84.05(12) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C39 C38 119.8(13) . . ?
O7 C39 C40 124.7(13) . . ?
C38 C39 C40 115.4(14) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8 C42 C41 121.5(18) . . ?
O8 C42 C43 123.6(18) . . ?
C41 C42 C43 114.9(17) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 C44 112.7(10) . . ?
O9 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
O9 C45 H45B 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
O9 C45 H47C 125(4) . 2_556 ?
C44 C45 H47C 91(2) . 2_556 ?
H45A C45 H47C 19.6 . 2_556 ?
H45B C45 H47C 109.1 . 2_556 ?
O9 C46 C47 110.7(10) . . ?
O9 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
O9 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 O9 C45 124.3(15) . . ?

_refine_diff_density_max         1.569
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_pdn2402b_AuL1
_database_code_depnum_ccdc_archive 'CCDC 2372885'
loop_
_audit_author_name
_audit_author_address
'Benson M. Kariuki'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H22 Au Cl N3 P'
_chemical_formula_weight         699.90

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'
N N 0.0061 0.0033 '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'
Au Au -2.0133 8.8022 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7321(2)
_cell_length_b                   10.5512(3)
_cell_length_c                   14.1403(3)
_cell_angle_alpha                92.362(2)
_cell_angle_beta                 100.776(2)
_cell_angle_gamma                112.287(3)
_cell_volume                     1309.76(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    12055
_cell_measurement_theta_min      3.6570
_cell_measurement_theta_max      28.9790

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.805
_shelx_estimated_absorpt_T_min   0.390
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_T_min  0.78311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22527
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.333
_diffrn_reflns_theta_max         29.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6479
_reflns_number_gt                5652
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+1.2866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6479
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1460(6) 0.5163(6) 0.8514(4) 0.0501(13) Uani 1 1 d . . . . .
H1 H 0.048852 0.519217 0.847853 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1519(5) 0.4010(5) 0.8041(3) 0.0462(12) Uani 1 1 d . . . . .
H2 H 0.061407 0.327389 0.770061 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2927(5) 0.3958(5) 0.8080(3) 0.0380(10) Uani 1 1 d . . . . .
H3 H 0.300537 0.318428 0.776376 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4229(5) 0.5055(5) 0.8587(3) 0.0334(9) Uani 1 1 d . . . . .
C5 C 0.4046(5) 0.6178(4) 0.9052(3) 0.0325(9) Uani 1 1 d . . . . .
C6 C 0.5738(5) 0.5066(4) 0.8661(3) 0.0310(9) Uani 1 1 d . . . . .
C7 C 0.6972(5) 0.6146(5) 0.9175(3) 0.0351(9) Uani 1 1 d . . . . .
H7 H 0.795677 0.614457 0.921271 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6825(5) 0.7283(4) 0.9660(3) 0.0358(10) Uani 1 1 d . . . . .
C9 C 0.5386(5) 0.7322(5) 0.9609(3) 0.0357(10) Uani 1 1 d . . . . .
C10 C 0.8101(5) 0.8395(5) 1.0211(3) 0.0437(11) Uani 1 1 d . . . . .
H10 H 0.909388 0.840934 1.026025 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7898(6) 0.9452(5) 1.0673(4) 0.0507(12) Uani 1 1 d . . . . .
H11 H 0.874399 1.021020 1.105009 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6435(6) 0.9397(5) 1.0582(4) 0.0537(13) Uani 1 1 d . . . . .
H12 H 0.630788 1.013231 1.091451 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6702(5) 0.3383(4) 0.8530(3) 0.0323(9) Uani 1 1 d . . . . .
H13 H 0.709886 0.359883 0.921055 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7063(4) 0.2373(4) 0.7995(3) 0.0307(9) Uani 1 1 d . . . . .
C15 C 0.6903(4) 0.2233(4) 0.6974(3) 0.0268(8) Uani 1 1 d . . . . .
C16 C 0.7283(4) 0.1232(4) 0.6548(3) 0.0321(9) Uani 1 1 d . . . . .
H16 H 0.717257 0.112044 0.586425 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7819(5) 0.0394(5) 0.7105(4) 0.0393(10) Uani 1 1 d . . . . .
H17 H 0.808652 -0.027404 0.680308 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7964(5) 0.0532(5) 0.8096(4) 0.0418(11) Uani 1 1 d . . . . .
H18 H 0.832001 -0.004822 0.847661 0.050 Uiso 1 1 calc R U . . .
C19 C 0.7594(5) 0.1511(5) 0.8536(3) 0.0400(10) Uani 1 1 d . . . . .
H19 H 0.770159 0.160024 0.921975 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6618(4) 0.2992(4) 0.5026(3) 0.0280(8) Uani 1 1 d . . . . .
C21 C 0.5455(5) 0.2424(5) 0.4212(3) 0.0408(11) Uani 1 1 d . . . . .
H21 H 0.442950 0.217625 0.426614 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5771(6) 0.2210(6) 0.3315(3) 0.0519(13) Uani 1 1 d . . . . .
H22 H 0.496303 0.183437 0.275761 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7242(5) 0.2538(5) 0.3229(3) 0.0458(12) Uani 1 1 d . . . . .
H23 H 0.745121 0.237226 0.261682 0.055 Uiso 1 1 calc R U . . .
C24 C 0.8413(5) 0.3108(5) 0.4029(3) 0.0444(11) Uani 1 1 d . . . . .
H24 H 0.943242 0.332929 0.397104 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8112(5) 0.3360(5) 0.4921(3) 0.0355(10) Uani 1 1 d . . . . .
H25 H 0.893102 0.378732 0.546673 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4254(4) 0.2757(4) 0.6043(3) 0.0271(8) Uani 1 1 d . . . . .
C27 C 0.3546(4) 0.3633(5) 0.5772(3) 0.0340(9) Uani 1 1 d . . . . .
H27 H 0.413720 0.455787 0.569403 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1985(5) 0.3179(5) 0.5612(3) 0.0409(11) Uani 1 1 d . . . . .
H28 H 0.150284 0.378693 0.541767 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1121(5) 0.1838(5) 0.5736(3) 0.0446(12) Uani 1 1 d . . . . .
H29 H 0.004440 0.152189 0.562104 0.054 Uiso 1 1 calc R U . . .
C30 C 0.1827(5) 0.0956(5) 0.6026(4) 0.0462(12) Uani 1 1 d . . . . .
H30 H 0.123541 0.004145 0.612509 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3395(5) 0.1405(4) 0.6172(3) 0.0377(10) Uani 1 1 d . . . . .
H31 H 0.387971 0.079567 0.635851 0.045 Uiso 1 1 calc R U . . .
N1 N 0.2668(4) 0.6225(4) 0.9010(3) 0.0417(9) Uani 1 1 d . . . . .
N2 N 0.5191(5) 0.8382(4) 1.0058(3) 0.0465(10) Uani 1 1 d . . . . .
N3 N 0.5880(4) 0.3979(4) 0.8122(2) 0.0321(8) Uani 1 1 d . . . . .
Cl1 Cl 0.92376(13) 0.78291(11) 0.73734(9) 0.0453(3) Uani 1 1 d . . . . .
Au1 Au 0.76904(2) 0.56018(2) 0.67594(2) 0.02835(6) Uani 1 1 d . . . . .
P1 P 0.63083(11) 0.33780(10) 0.62187(7) 0.0245(2) 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
C1 N1 1.326(6) . ?
C1 C2 1.389(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(6) . ?
C4 C6 1.449(6) . ?
C5 N1 1.352(5) . ?
C5 C9 1.457(6) . ?
C6 C7 1.355(6) . ?
C6 N3 1.416(5) . ?
C7 C8 1.425(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(6) . ?
C8 C10 1.408(6) . ?
C9 N2 1.355(6) . ?
C10 C11 1.367(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(7) . ?
C11 H11 0.9500 . ?
C12 N2 1.333(6) . ?
C12 H12 0.9500 . ?
C13 N3 1.268(5) . ?
C13 C14 1.466(6) . ?
C13 H13 0.9500 . ?
C14 C19 1.395(6) . ?
C14 C15 1.418(6) . ?
C15 C16 1.394(6) . ?
C15 P1 1.828(4) . ?
C16 C17 1.388(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C20 C25 1.394(5) . ?
C20 P1 1.824(4) . ?
C21 C22 1.389(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.374(6) . ?
C26 C31 1.394(6) . ?
C26 P1 1.815(4) . ?
C27 C28 1.378(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Cl1 Au1 2.2810(11) . ?
Au1 P1 2.2300(10) . ?

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
N1 C1 C2 124.5(5) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 C6 122.1(4) . . ?
C5 C4 C6 119.8(4) . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 C9 118.2(4) . . ?
C4 C5 C9 119.2(4) . . ?
C7 C6 N3 121.8(4) . . ?
C7 C6 C4 120.1(4) . . ?
N3 C6 C4 117.9(4) . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C10 117.7(4) . . ?
C9 C8 C7 120.6(4) . . ?
C10 C8 C7 121.6(4) . . ?
N2 C9 C8 122.7(4) . . ?
N2 C9 C5 118.5(4) . . ?
C8 C9 C5 118.8(4) . . ?
C11 C10 C8 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C8 C10 H10 120.3 . . ?
C10 C11 C12 118.6(5) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N2 C12 C11 124.4(5) . . ?
N2 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
N3 C13 C14 122.6(4) . . ?
N3 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C19 C14 C15 119.1(4) . . ?
C19 C14 C13 117.1(4) . . ?
C15 C14 C13 123.9(4) . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 P1 119.5(3) . . ?
C14 C15 P1 121.9(3) . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C21 C20 C25 118.4(4) . . ?
C21 C20 P1 123.3(3) . . ?
C25 C20 P1 118.2(3) . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C27 C26 C31 120.0(4) . . ?
C27 C26 P1 119.3(3) . . ?
C31 C26 P1 120.7(3) . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 119.4(4) . . ?
C30 C31 H31 120.3 . . ?
C26 C31 H31 120.3 . . ?
C1 N1 C5 117.3(4) . . ?
C12 N2 C9 117.1(4) . . ?
C13 N3 C6 119.3(4) . . ?
P1 Au1 Cl1 175.80(4) . . ?
C26 P1 C20 104.30(18) . . ?
C26 P1 C15 106.84(17) . . ?
C20 P1 C15 104.79(18) . . ?
C26 P1 Au1 118.14(14) . . ?
C20 P1 Au1 109.27(13) . . ?
C15 P1 Au1 112.42(13) . . ?

_refine_diff_density_max         1.319
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_pdn2313b_ReL2Au
_database_code_depnum_ccdc_archive 'CCDC 2372886'
loop_
_audit_author_name
_audit_author_address
'Benson M. Kariuki'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H27 Au Cl11 N3 O3 P Re'
_chemical_formula_weight         1365.70

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'
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'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9443(3)
_cell_length_b                   13.9344(4)
_cell_length_c                   16.9978(5)
_cell_angle_alpha                74.830(2)
_cell_angle_beta                 78.584(2)
_cell_angle_gamma                67.004(2)
_cell_volume                     2289.66(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    19510
_cell_measurement_theta_min      3.6740
_cell_measurement_theta_max      29.1290

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_F_000             1300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    6.557
_shelx_estimated_absorpt_T_min   0.195
_shelx_estimated_absorpt_T_max   0.402
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39532
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.387
_diffrn_reflns_theta_max         29.602
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11346
_reflns_number_gt                9144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+8.5031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11346
_refine_ls_number_parameters     626
_refine_ls_number_restraints     487
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.2614(6) 0.8856(4) 0.3111(4) 0.0354(13) Uani 1 1 d . . . . .
H1 H 0.236183 0.914824 0.257060 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1884(6) 0.9385(5) 0.3738(4) 0.0381(14) Uani 1 1 d . . . . .
H2 H 0.113471 1.002140 0.362168 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2230(6) 0.9001(4) 0.4520(4) 0.0334(12) Uani 1 1 d . . . . .
H3 H 0.173137 0.936958 0.494559 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3335(5) 0.8052(4) 0.4688(3) 0.0278(11) Uani 1 1 d . . . . .
C5 C 0.4002(5) 0.7541(4) 0.4027(3) 0.0257(11) Uani 1 1 d . . . . .
C6 C 0.3790(5) 0.7603(4) 0.5467(3) 0.0284(11) Uani 1 1 d . . . . .
H6 H 0.333648 0.795732 0.590630 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4868(5) 0.6670(4) 0.5617(3) 0.0266(11) Uani 1 1 d . . . . .
C8 C 0.5546(5) 0.6113(4) 0.4947(3) 0.0250(11) Uani 1 1 d . . . . .
C9 C 0.5100(5) 0.6559(4) 0.4171(3) 0.0239(10) Uani 1 1 d . . . . .
C10 C 0.6641(5) 0.5144(4) 0.5035(3) 0.0277(11) Uani 1 1 d . . . . .
H10 H 0.698110 0.481591 0.555096 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7211(6) 0.4682(4) 0.4372(4) 0.0309(12) Uani 1 1 d . . . . .
H11 H 0.795035 0.402917 0.442483 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6709(5) 0.5167(4) 0.3616(3) 0.0301(12) Uani 1 1 d . . . . .
H12 H 0.710564 0.482687 0.316397 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4698(6) 0.6727(4) 0.7071(3) 0.0304(12) Uani 1 1 d . . . . .
H13A H 0.510654 0.623428 0.756360 0.037 Uiso 1 1 calc R U . . .
H13B H 0.374183 0.681694 0.714929 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4810(6) 0.7808(5) 0.7000(3) 0.0312(12) Uani 1 1 d . . . . .
C15 C 0.3846(6) 0.8617(4) 0.7360(3) 0.0295(11) Uani 1 1 d . . . . .
C16 C 0.4013(6) 0.9580(5) 0.7270(4) 0.0419(15) Uani 1 1 d . . . . .
H16 H 0.334944 1.013084 0.751535 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5161(7) 0.9738(6) 0.6816(5) 0.0534(19) Uani 1 1 d . . . . .
H17 H 0.526598 1.040200 0.674314 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6129(7) 0.8937(6) 0.6480(5) 0.0536(19) Uani 1 1 d . . . . .
H18 H 0.692185 0.903656 0.619253 0.064 Uiso 1 1 calc R U . . .
C19 C 0.5961(6) 0.7981(5) 0.6556(4) 0.0398(14) Uani 1 1 d . . . . .
H19 H 0.662907 0.743636 0.630610 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2799(6) 0.7443(5) 0.8841(4) 0.0336(12) Uani 1 1 d . . . . .
C21 C 0.4020(7) 0.7195(5) 0.9129(4) 0.0458(16) Uani 1 1 d . . . . .
H21 H 0.464146 0.750899 0.881895 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4319(9) 0.6489(6) 0.9869(5) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.514561 0.631916 1.006853 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3418(10) 0.6038(6) 1.0311(5) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.362079 0.556563 1.082278 0.079 Uiso 1 1 calc R U . . .
C24 C 0.2229(9) 0.6257(6) 1.0027(5) 0.059(2) Uani 1 1 d . . . . .
H24 H 0.161764 0.593408 1.034046 0.070 Uiso 1 1 calc R U . . .
C25 C 0.1916(8) 0.6955(5) 0.9280(4) 0.0460(16) Uani 1 1 d . . . . .
H25 H 0.110549 0.709323 0.907287 0.055 Uiso 1 1 calc R U . . .
C26 C 0.1380(6) 0.9678(4) 0.8313(4) 0.0317(12) Uani 1 1 d . . . . .
C27 C 0.1568(7) 0.9802(5) 0.9063(4) 0.0440(15) Uani 1 1 d . . . . .
H27 H 0.219434 0.924426 0.939620 0.053 Uiso 1 1 calc R U . . .
C28 C 0.0826(8) 1.0747(7) 0.9309(5) 0.060(2) Uani 1 1 d . . . . .
H28 H 0.093733 1.083196 0.982359 0.072 Uiso 1 1 calc R U . . .
C29 C -0.0062(8) 1.1564(6) 0.8837(6) 0.063(2) Uani 1 1 d . . . . .
H29 H -0.055654 1.221109 0.902039 0.076 Uiso 1 1 calc R U . . .
C30 C -0.0236(7) 1.1453(6) 0.8113(6) 0.057(2) Uani 1 1 d . . . . .
H30 H -0.085118 1.202568 0.778205 0.069 Uiso 1 1 calc R U . . .
C31 C 0.0475(7) 1.0505(5) 0.7840(4) 0.0449(15) Uani 1 1 d . . . . .
H31 H 0.033625 1.042980 0.732904 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3990(7) 0.7941(5) 0.1411(4) 0.0394(14) Uani 1 1 d . . . . .
C33 C 0.5974(7) 0.6000(5) 0.1689(4) 0.0436(15) Uani 1 1 d . . . . .
C34 C 0.6131(7) 0.7708(5) 0.2103(4) 0.0425(15) Uani 1 1 d . . . . .
N1 N 0.3660(5) 0.7948(4) 0.3247(3) 0.0297(10) Uani 1 1 d . . . . .
N2 N 0.5692(4) 0.6091(3) 0.3510(3) 0.0268(9) Uani 1 1 d . . . . .
N3 N 0.5334(5) 0.6251(4) 0.6365(3) 0.0299(10) Uani 1 1 d . . . . .
H3A H 0.604942 0.566759 0.642107 0.036 Uiso 1 1 calc R U . . .
O1 O 0.3472(6) 0.8513(4) 0.0861(3) 0.0558(13) Uani 1 1 d . . . . .
O2 O 0.6629(6) 0.5388(5) 0.1302(3) 0.0700(17) Uani 1 1 d . . . . .
O3 O 0.6890(6) 0.8128(5) 0.1946(4) 0.0698(16) Uani 1 1 d . . . . .
P1 P 0.23152(14) 0.84611(11) 0.79365(9) 0.0277(3) Uani 1 1 d . . . . .
Cl1 Cl 0.31772(15) 0.61509(11) 0.27480(10) 0.0385(3) Uani 1 1 d . . . . .
Cl2 Cl 0.00496(17) 0.77385(15) 0.63505(12) 0.0514(4) Uani 1 1 d . . . . .
Re1 Re 0.48736(2) 0.70078(2) 0.23509(2) 0.02934(7) Uani 1 1 d . . . . .
Au1 Au 0.11594(2) 0.81016(2) 0.71764(2) 0.03061(7) Uani 1 1 d . . . . .
C35 C -0.3062(7) 0.8906(6) 0.9387(5) 0.087(3) Uani 1 1 d D . . . .
H35 H -0.304503 0.936536 0.974579 0.104 Uiso 1 1 calc R U . . .
Cl3 Cl -0.4556(3) 0.9446(3) 0.8993(2) 0.1022(9) Uani 1 1 d D . . . .
Cl4 Cl -0.1711(2) 0.8800(2) 0.86132(18) 0.1061(11) Uani 1 1 d D . . . .
Cl5 Cl -0.2813(4) 0.7615(3) 0.9971(2) 0.1397(15) Uani 1 1 d D . . . .
C36 C 0.1007(9) 0.2318(7) 0.5429(7) 0.097(2) Uani 0.360(6) 1 d D U P A 1
H36 H 0.084631 0.244859 0.484511 0.116 Uiso 0.360(6) 1 calc R U P A 1
Cl6 Cl -0.0483(6) 0.2780(9) 0.6000(10) 0.0624(19) Uani 0.360(6) 1 d D U P A 1
Cl7 Cl 0.1857(10) 0.0946(5) 0.5772(9) 0.115(3) Uani 0.360(6) 1 d D U P A 1
Cl8 Cl 0.2074(7) 0.2964(6) 0.5482(6) 0.0961(19) Uani 0.360(6) 1 d D U P A 1
C36A C 0.1196(8) 0.2545(7) 0.5161(6) 0.102(2) Uani 0.379(5) 1 d D U P B 2
H36A H 0.142697 0.214017 0.471233 0.122 Uiso 0.379(5) 1 calc R U P B 2
Cl6A Cl -0.0211(7) 0.2422(7) 0.5743(6) 0.103(2) Uani 0.379(5) 1 d D U P B 2
Cl7A Cl 0.2558(6) 0.2055(7) 0.5742(6) 0.113(2) Uani 0.379(5) 1 d D U P B 2
Cl8A Cl 0.0967(7) 0.3885(5) 0.4723(5) 0.095(2) Uani 0.379(5) 1 d D U P B 2
C37 C 0.0738(8) 0.4314(7) 0.2273(5) 0.142(3) Uani 0.588(5) 1 d D U P C 1
H37 H 0.069894 0.371031 0.273710 0.171 Uiso 0.588(5) 1 calc R U P C 1
Cl9 Cl 0.2330(4) 0.4024(6) 0.1808(5) 0.123(2) Uani 0.588(5) 1 d D U P C 1
Cl10 Cl -0.0402(5) 0.4525(5) 0.1590(4) 0.133(2) Uani 0.588(5) 1 d D U P C 1
Cl11 Cl 0.0204(8) 0.5485(7) 0.2656(5) 0.179(3) Uani 0.588(5) 1 d D U P C 1
C38 C 0.1031(10) 0.5066(8) 0.2430(6) 0.147(3) Uani 0.412(5) 1 d D U P C 3
H38 H 0.155735 0.554415 0.230904 0.176 Uiso 0.412(5) 1 calc R U P C 3
Cl12 Cl 0.0851(11) 0.4600(8) 0.3460(5) 0.159(3) Uani 0.412(5) 1 d D U P C 3
Cl13 Cl -0.0521(9) 0.5779(8) 0.2037(6) 0.154(3) Uani 0.412(5) 1 d D U P C 3
Cl14 Cl 0.1867(12) 0.4016(9) 0.1905(6) 0.161(3) Uani 0.412(5) 1 d D U P C 3
C39 C 0.1167(11) 0.2391(9) 0.5602(9) 0.099(2) Uani 0.259(7) 1 d D U P D 4
H39 H 0.130014 0.275977 0.502010 0.119 Uiso 0.259(7) 1 calc R U P D 4
Cl15 Cl 0.2161(11) 0.2564(9) 0.6166(9) 0.103(3) Uani 0.259(7) 1 d D U P D 4
Cl16 Cl 0.1528(16) 0.1036(9) 0.5634(11) 0.109(3) Uani 0.259(7) 1 d D U P D 4
Cl17 Cl -0.0525(8) 0.2922(14) 0.5975(17) 0.077(3) Uani 0.259(7) 1 d D U P D 4


_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
C1 N1 1.336(7) . ?
C1 C2 1.390(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.366(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(8) . ?
C3 H3 0.9500 . ?
C4 C6 1.406(8) . ?
C4 C5 1.411(7) . ?
C5 N1 1.362(7) . ?
C5 C9 1.426(7) . ?
C6 C7 1.377(8) . ?
C6 H6 0.9500 . ?
C7 N3 1.362(7) . ?
C7 C8 1.458(7) . ?
C8 C9 1.398(7) . ?
C8 C10 1.408(7) . ?
C9 N2 1.369(7) . ?
C10 C11 1.365(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(8) . ?
C11 H11 0.9500 . ?
C12 N2 1.329(7) . ?
C12 H12 0.9500 . ?
C13 N3 1.445(7) . ?
C13 C14 1.531(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.391(8) . ?
C14 C19 1.407(8) . ?
C15 C16 1.390(8) . ?
C15 P1 1.826(6) . ?
C16 C17 1.402(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.383(9) . ?
C20 C21 1.398(9) . ?
C20 P1 1.803(6) . ?
C21 C22 1.385(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.376(9) . ?
C26 C27 1.393(9) . ?
C26 P1 1.813(6) . ?
C27 C28 1.373(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.361(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.337(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 O1 1.140(8) . ?
C32 Re1 1.928(7) . ?
C33 O2 1.141(8) . ?
C33 Re1 1.913(7) . ?
C34 O3 1.147(8) . ?
C34 Re1 1.904(7) . ?
N1 Re1 2.165(5) . ?
N2 Re1 2.191(5) . ?
N3 H3A 0.8800 . ?
P1 Au1 2.2364(15) . ?
Cl1 Re1 2.4785(15) . ?
Cl2 Au1 2.2866(16) . ?
C35 Cl3 1.702(7) . ?
C35 Cl5 1.757(8) . ?
C35 Cl4 1.761(7) . ?
C35 H35 1.0000 . ?
C36 Cl6 1.702(7) . ?
C36 Cl8 1.757(8) . ?
C36 Cl7 1.761(7) . ?
C36 H36 1.0000 . ?
C36A Cl6A 1.702(7) . ?
C36A Cl8A 1.757(8) . ?
C36A Cl7A 1.761(7) . ?
C36A H36A 1.0000 . ?
C37 Cl9 1.702(7) . ?
C37 Cl11 1.757(8) . ?
C37 Cl10 1.761(7) . ?
C37 H37 1.0000 . ?
C38 Cl12 1.702(7) . ?
C38 Cl14 1.757(8) . ?
C38 Cl13 1.761(7) . ?
C38 H38 1.0000 . ?
C39 Cl15 1.702(7) . ?
C39 Cl17 1.757(8) . ?
C39 Cl16 1.761(7) . ?
C39 H39 1.0000 . ?

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
N1 C1 C2 121.8(6) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C6 C4 C3 123.6(5) . . ?
C6 C4 C5 119.5(5) . . ?
C3 C4 C5 116.9(5) . . ?
N1 C5 C4 123.1(5) . . ?
N1 C5 C9 117.8(5) . . ?
C4 C5 C9 119.1(5) . . ?
C7 C6 C4 122.5(5) . . ?
C7 C6 H6 118.8 . . ?
C4 C6 H6 118.8 . . ?
N3 C7 C6 122.5(5) . . ?
N3 C7 C8 118.7(5) . . ?
C6 C7 C8 118.8(5) . . ?
C9 C8 C10 117.5(5) . . ?
C9 C8 C7 118.9(5) . . ?
C10 C8 C7 123.6(5) . . ?
N2 C9 C8 122.4(5) . . ?
N2 C9 C5 116.4(5) . . ?
C8 C9 C5 121.2(5) . . ?
C11 C10 C8 119.3(5) . . ?
C11 C10 H10 120.3 . . ?
C8 C10 H10 120.3 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N2 C12 C11 122.0(5) . . ?
N2 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N3 C13 C14 113.7(5) . . ?
N3 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N3 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C19 118.7(5) . . ?
C15 C14 C13 123.4(5) . . ?
C19 C14 C13 117.9(5) . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 P1 118.3(4) . . ?
C14 C15 P1 121.4(4) . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.4(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.5(6) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C25 C20 C21 119.9(6) . . ?
C25 C20 P1 119.5(5) . . ?
C21 C20 P1 120.4(5) . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 119.8(8) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.1(7) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 120.0(8) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 119.4(7) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C31 C26 C27 119.3(6) . . ?
C31 C26 P1 119.0(5) . . ?
C27 C26 P1 121.7(5) . . ?
C28 C27 C26 118.6(7) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C29 C28 C27 121.9(8) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.7(7) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 119.9(7) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
O1 C32 Re1 178.3(6) . . ?
O2 C33 Re1 179.1(7) . . ?
O3 C34 Re1 179.4(7) . . ?
C1 N1 C5 118.2(5) . . ?
C1 N1 Re1 126.6(4) . . ?
C5 N1 Re1 115.2(3) . . ?
C12 N2 C9 118.6(5) . . ?
C12 N2 Re1 126.6(4) . . ?
C9 N2 Re1 114.8(3) . . ?
C7 N3 C13 122.5(5) . . ?
C7 N3 H3A 118.7 . . ?
C13 N3 H3A 118.7 . . ?
C20 P1 C26 105.0(3) . . ?
C20 P1 C15 106.8(3) . . ?
C26 P1 C15 106.5(3) . . ?
C20 P1 Au1 113.2(2) . . ?
C26 P1 Au1 112.9(2) . . ?
C15 P1 Au1 111.93(19) . . ?
C34 Re1 C33 91.1(3) . . ?
C34 Re1 C32 89.4(3) . . ?
C33 Re1 C32 90.2(3) . . ?
C34 Re1 N1 93.1(2) . . ?
C33 Re1 N1 171.6(2) . . ?
C32 Re1 N1 97.1(2) . . ?
C34 Re1 N2 91.2(2) . . ?
C33 Re1 N2 97.0(2) . . ?
C32 Re1 N2 172.7(2) . . ?
N1 Re1 N2 75.64(16) . . ?
C34 Re1 Cl1 176.5(2) . . ?
C33 Re1 Cl1 92.2(2) . . ?
C32 Re1 Cl1 91.7(2) . . ?
N1 Re1 Cl1 83.39(13) . . ?
N2 Re1 Cl1 87.29(12) . . ?
P1 Au1 Cl2 177.42(6) . . ?
Cl3 C35 Cl5 111.2(4) . . ?
Cl3 C35 Cl4 112.0(4) . . ?
Cl5 C35 Cl4 106.7(4) . . ?
Cl3 C35 H35 108.9 . . ?
Cl5 C35 H35 108.9 . . ?
Cl4 C35 H35 108.9 . . ?
Cl6 C36 Cl8 111.1(4) . . ?
Cl6 C36 Cl7 112.1(4) . . ?
Cl8 C36 Cl7 106.6(4) . . ?
Cl6 C36 H36 109.0 . . ?
Cl8 C36 H36 109.0 . . ?
Cl7 C36 H36 109.0 . . ?
Cl6A C36A Cl8A 111.2(4) . . ?
Cl6A C36A Cl7A 112.0(4) . . ?
Cl8A C36A Cl7A 106.6(4) . . ?
Cl6A C36A H36A 109.0 . . ?
Cl8A C36A H36A 109.0 . . ?
Cl7A C36A H36A 109.0 . . ?
Cl9 C37 Cl11 111.2(4) . . ?
Cl9 C37 Cl10 112.0(4) . . ?
Cl11 C37 Cl10 106.6(4) . . ?
Cl9 C37 H37 109.0 . . ?
Cl11 C37 H37 109.0 . . ?
Cl10 C37 H37 109.0 . . ?
Cl12 C38 Cl14 111.2(4) . . ?
Cl12 C38 Cl13 111.9(4) . . ?
Cl14 C38 Cl13 106.7(4) . . ?
Cl12 C38 H38 109.0 . . ?
Cl14 C38 H38 109.0 . . ?
Cl13 C38 H38 109.0 . . ?
Cl15 C39 Cl17 111.1(4) . . ?
Cl15 C39 Cl16 112.0(4) . . ?
Cl17 C39 Cl16 106.7(4) . . ?
Cl15 C39 H39 109.0 . . ?
Cl17 C39 H39 109.0 . . ?
Cl16 C39 H39 109.0 . . ?

_refine_diff_density_max         1.759
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.162

