# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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-TPP
_database_code_depnum_ccdc_archive 'CCDC 2019719'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2020-07-28 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H29 Cl3 F3 N5 O7 P Re S'
_chemical_formula_weight         1140.29

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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                   12.9001(9)
_cell_length_b                   14.1290(9)
_cell_length_c                   14.1372(10)
_cell_angle_alpha                68.331(2)
_cell_angle_beta                 77.247(2)
_cell_angle_gamma                71.348(2)
_cell_volume                     2253.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    9258
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      20.05

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.024
_shelx_estimated_absorpt_T_min   0.507
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67667
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9181
_reflns_number_gt                6857
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0473P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9181
_refine_ls_number_parameters     614
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.077
_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
Re1 Re 0.72253(2) 0.48379(2) 0.17726(2) 0.03197(9) Uani 1 1 d . . . . .
P1 P 0.66348(11) 0.65015(11) 0.03398(10) 0.0307(3) Uani 1 1 d . . . . .
O1 O 0.6554(3) 1.0028(3) 0.5377(3) 0.0466(10) Uani 1 1 d . . . . .
O2 O 0.5422(4) 0.4017(4) 0.1499(4) 0.0758(16) Uani 1 1 d . . . . .
O3 O 0.8964(4) 0.3816(4) 0.0324(4) 0.0681(14) Uani 1 1 d . . . . .
O4 O 0.7875(5) 0.2665(4) 0.3450(4) 0.0797(17) Uani 1 1 d . . . . .
N1 N 0.8281(3) 0.5568(3) 0.2148(3) 0.0338(11) Uani 1 1 d . . . . .
N2 N 0.6253(3) 0.5579(3) 0.2867(3) 0.0318(10) Uani 1 1 d . . . . .
N3 N 0.5215(4) 0.5571(4) 0.3376(3) 0.0357(11) Uani 1 1 d . . . . .
N4 N 0.5932(3) 0.6522(3) 0.3867(3) 0.0320(10) Uani 1 1 d . . . . .
N5 N 0.5919(4) 0.9025(3) 0.6892(3) 0.0371(11) Uani 1 1 d . . . . .
C1 C 0.9344(4) 0.5500(5) 0.1763(4) 0.0395(14) Uani 1 1 d . . . . .
H1 H 0.966476 0.511055 0.130849 0.047 Uiso 1 1 calc R U . . .
C2 C 0.9977(5) 0.5970(5) 0.2002(4) 0.0471(16) Uani 1 1 d . . . . .
H2 H 1.071307 0.591595 0.170755 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9520(5) 0.6525(5) 0.2682(4) 0.0479(16) Uani 1 1 d . . . . .
H3 H 0.994622 0.684618 0.286569 0.057 Uiso 1 1 calc R U . . .
C4 C 0.8435(4) 0.6606(5) 0.3092(4) 0.0368(13) Uani 1 1 d . . . . .
H4 H 0.811569 0.697508 0.356344 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7826(4) 0.6144(4) 0.2803(4) 0.0320(12) Uani 1 1 d . . . . .
C6 C 0.6688(4) 0.6125(4) 0.3172(4) 0.0292(12) Uani 1 1 d . . . . .
C7 C 0.5049(4) 0.6138(4) 0.3965(4) 0.0356(13) Uani 1 1 d . . . . .
H7 H 0.439876 0.627070 0.440760 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5954(4) 0.7217(4) 0.4374(4) 0.0315(12) Uani 1 1 d . . . . .
C9 C 0.6176(5) 0.8161(4) 0.3810(4) 0.0383(14) Uani 1 1 d . . . . .
H9 H 0.630066 0.835420 0.309136 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6217(5) 0.8840(5) 0.4300(4) 0.0417(14) Uani 1 1 d . . . . .
H10 H 0.638576 0.948619 0.391883 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6003(4) 0.8541(4) 0.5367(4) 0.0351(13) Uani 1 1 d . . . . .
C12 C 0.5735(5) 0.7596(4) 0.5920(4) 0.0362(13) Uani 1 1 d . . . . .
H12 H 0.556591 0.741101 0.663626 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5714(5) 0.6928(4) 0.5425(4) 0.0372(13) Uani 1 1 d . . . . .
H13 H 0.553810 0.628308 0.579847 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6129(5) 0.9188(4) 0.5929(4) 0.0382(13) Uani 1 1 d . . . . .
C15 C 0.6625(5) 1.0430(4) 0.6112(4) 0.0396(14) Uani 1 1 d . . . . .
C16 C 0.6250(5) 0.9801(4) 0.7041(4) 0.0381(13) Uani 1 1 d . . . . .
C17 C 0.6249(5) 0.9990(5) 0.7941(5) 0.0481(16) Uani 1 1 d . . . . .
H17 H 0.599200 0.957264 0.858520 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6651(6) 1.0832(5) 0.7830(5) 0.0557(18) Uani 1 1 d . . . . .
H18 H 0.668737 1.097528 0.841923 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6996(6) 1.1461(5) 0.6888(5) 0.0558(18) Uani 1 1 d . . . . .
H19 H 0.723494 1.203753 0.685129 0.067 Uiso 1 1 calc R U . . .
C20 C 0.7006(6) 1.1277(5) 0.5985(5) 0.0542(17) Uani 1 1 d . . . . .
H20 H 0.725382 1.169910 0.533863 0.065 Uiso 1 1 calc R U . . .
C21 C 0.7015(5) 0.7605(4) 0.0420(4) 0.0357(13) Uani 1 1 d . . . . .
C22 C 0.6222(5) 0.8399(5) 0.0745(4) 0.0417(14) Uani 1 1 d . . . . .
H22 H 0.547559 0.839820 0.088469 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6558(6) 0.9189(5) 0.0859(5) 0.0591(18) Uani 1 1 d . . . . .
H23 H 0.603051 0.972616 0.107638 0.071 Uiso 1 1 calc R U . . .
C24 C 0.7636(7) 0.9198(6) 0.0660(6) 0.066(2) Uani 1 1 d . . . . .
H24 H 0.784277 0.974724 0.072901 0.079 Uiso 1 1 calc R U . . .
C25 C 0.8428(6) 0.8409(6) 0.0357(5) 0.0564(18) Uani 1 1 d . . . . .
H25 H 0.917522 0.840771 0.023761 0.068 Uiso 1 1 calc R U . . .
C26 C 0.8109(5) 0.7619(5) 0.0232(4) 0.0437(15) Uani 1 1 d . . . . .
H26 H 0.864383 0.708468 0.001550 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5167(4) 0.7012(4) 0.0211(4) 0.0314(12) Uani 1 1 d . . . . .
C28 C 0.4380(5) 0.6755(4) 0.1035(4) 0.0396(14) Uani 1 1 d . . . . .
H28 H 0.460339 0.629934 0.167524 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3270(5) 0.7160(5) 0.0924(5) 0.0465(15) Uani 1 1 d . . . . .
H29 H 0.274276 0.698842 0.149033 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2938(5) 0.7814(5) -0.0012(5) 0.0555(17) Uani 1 1 d . . . . .
H30 H 0.218428 0.808156 -0.009172 0.067 Uiso 1 1 calc R U . . .
C31 C 0.3720(5) 0.8078(5) -0.0840(5) 0.0465(15) Uani 1 1 d . . . . .
H31 H 0.349272 0.852762 -0.148125 0.056 Uiso 1 1 calc R U . . .
C32 C 0.4808(5) 0.7692(4) -0.0731(4) 0.0388(14) Uani 1 1 d . . . . .
H32 H 0.532844 0.788326 -0.129707 0.047 Uiso 1 1 calc R U . . .
C33 C 0.7211(4) 0.6406(4) -0.0926(4) 0.0334(12) Uani 1 1 d . . . . .
C34 C 0.7017(5) 0.5624(5) -0.1190(4) 0.0415(14) Uani 1 1 d . . . . .
H34 H 0.664787 0.514229 -0.070033 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7361(5) 0.5548(5) -0.2162(4) 0.0455(15) Uani 1 1 d . . . . .
H35 H 0.719028 0.503905 -0.233727 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7947(5) 0.6204(5) -0.2871(5) 0.0512(17) Uani 1 1 d . . . . .
H36 H 0.821424 0.612519 -0.351950 0.061 Uiso 1 1 calc R U . . .
C37 C 0.8141(5) 0.6980(5) -0.2626(5) 0.0533(17) Uani 1 1 d . . . . .
H37 H 0.852911 0.744460 -0.311648 0.064 Uiso 1 1 calc R U . . .
C38 C 0.7773(5) 0.7088(5) -0.1668(4) 0.0440(15) Uani 1 1 d . . . . .
H38 H 0.790534 0.763092 -0.151698 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6120(5) 0.4325(5) 0.1579(5) 0.0460(15) Uani 1 1 d . . . . .
C40 C 0.8277(5) 0.4227(5) 0.0845(4) 0.0442(15) Uani 1 1 d . . . . .
C41 C 0.7671(5) 0.3488(6) 0.2854(5) 0.0506(16) Uani 1 1 d . . . . .
C42 C 0.0664(5) 0.6594(6) 0.5079(5) 0.0529(17) Uani 1 1 d . . . . .
F1 F -0.0224(3) 0.6599(5) 0.4777(3) 0.1002(17) Uani 1 1 d . . . . .
F2 F 0.0650(4) 0.7594(4) 0.4906(4) 0.0922(15) Uani 1 1 d . . . . .
F3 F 0.0586(3) 0.6156(3) 0.6094(3) 0.0674(11) Uani 1 1 d . . . . .
S1 S 0.19279(13) 0.59344(13) 0.44574(11) 0.0445(4) Uani 1 1 d . . . . .
O5 O 0.1883(4) 0.6562(4) 0.3402(3) 0.0635(13) Uani 1 1 d . . . . .
O6 O 0.1825(5) 0.4892(4) 0.4696(4) 0.0778(15) Uani 1 1 d . . . . .
O7 O 0.2748(3) 0.6005(4) 0.4947(3) 0.0632(13) Uani 1 1 d . . . . .
C43 C 1.0097(15) 0.9625(16) 0.2626(15) 0.173(4) Uani 0.617(10) 1 d D U P A 1
H43 H 1.064739 0.916641 0.310706 0.208 Uiso 0.617(10) 1 calc R U P A 1
Cl1 Cl 1.0412(7) 0.9357(6) 0.1434(6) 0.159(3) Uani 0.617(10) 1 d D U P A 1
Cl2 Cl 1.0030(10) 1.0959(10) 0.2293(11) 0.223(4) Uani 0.617(10) 1 d D U P A 1
Cl3 Cl 0.8799(5) 0.9396(7) 0.3075(7) 0.181(4) Uani 0.617(10) 1 d D U P A 1
C43' C 1.0077(19) 0.972(2) 0.306(2) 0.186(5) Uani 0.383(10) 1 d D U P A 2
H43' H 1.062529 0.913253 0.347095 0.223 Uiso 0.383(10) 1 calc R U P A 2
Cl1' Cl 0.8805(9) 0.9930(8) 0.3746(12) 0.186(5) Uani 0.383(10) 1 d D U P A 2
Cl2' Cl 0.9876(15) 0.9454(13) 0.2010(16) 0.215(4) Uani 0.383(10) 1 d D U P A 2
Cl3' Cl 1.0496(11) 1.0856(14) 0.2547(16) 0.187(5) Uani 0.383(10) 1 d D U P A 2


_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 C40 1.900(6) . ?
Re1 C39 1.900(7) . ?
Re1 C41 1.959(7) . ?
Re1 N2 2.136(4) . ?
Re1 N1 2.196(4) . ?
Re1 P1 2.4956(14) . ?
P1 C33 1.817(5) . ?
P1 C27 1.822(5) . ?
P1 C21 1.824(6) . ?
O1 C14 1.365(7) . ?
O1 C15 1.386(6) . ?
O2 C39 1.159(7) . ?
O3 C40 1.168(7) . ?
O4 C41 1.145(7) . ?
N1 C1 1.346(6) . ?
N1 C5 1.370(6) . ?
N2 C6 1.314(6) . ?
N2 N3 1.374(6) . ?
N3 C7 1.299(6) . ?
N4 C6 1.366(6) . ?
N4 C7 1.371(6) . ?
N4 C8 1.424(6) . ?
N5 C14 1.275(7) . ?
N5 C16 1.392(7) . ?
C1 C2 1.362(8) . ?
C1 H1 0.9400 . ?
C2 C3 1.379(8) . ?
C2 H2 0.9400 . ?
C3 C4 1.377(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.370(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.450(7) . ?
C7 H7 0.9400 . ?
C8 C9 1.362(7) . ?
C8 C13 1.379(7) . ?
C9 C10 1.393(7) . ?
C9 H9 0.9400 . ?
C10 C11 1.398(7) . ?
C10 H10 0.9400 . ?
C11 C12 1.385(7) . ?
C11 C14 1.476(8) . ?
C12 C13 1.377(7) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C15 C16 1.371(8) . ?
C15 C20 1.373(8) . ?
C16 C17 1.393(7) . ?
C17 C18 1.389(8) . ?
C17 H17 0.9400 . ?
C18 C19 1.370(9) . ?
C18 H18 0.9400 . ?
C19 C20 1.391(9) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C26 1.382(8) . ?
C21 C22 1.398(8) . ?
C22 C23 1.389(8) . ?
C22 H22 0.9400 . ?
C23 C24 1.360(9) . ?
C23 H23 0.9400 . ?
C24 C25 1.378(10) . ?
C24 H24 0.9400 . ?
C25 C26 1.386(8) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.385(7) . ?
C27 C32 1.398(7) . ?
C28 C29 1.382(8) . ?
C28 H28 0.9400 . ?
C29 C30 1.372(9) . ?
C29 H29 0.9400 . ?
C30 C31 1.387(8) . ?
C30 H30 0.9400 . ?
C31 C32 1.355(8) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 C38 1.386(7) . ?
C33 C34 1.394(7) . ?
C34 C35 1.380(7) . ?
C34 H34 0.9400 . ?
C35 C36 1.365(9) . ?
C35 H35 0.9400 . ?
C36 C37 1.370(9) . ?
C36 H36 0.9400 . ?
C37 C38 1.380(8) . ?
C37 H37 0.9400 . ?
C38 H38 0.9400 . ?
C42 F1 1.305(7) . ?
C42 F3 1.330(7) . ?
C42 F2 1.336(8) . ?
C42 S1 1.817(7) . ?
S1 O6 1.428(5) . ?
S1 O5 1.430(4) . ?
S1 O7 1.432(4) . ?
C43 Cl2 1.743(14) . ?
C43 Cl3 1.743(14) . ?
C43 Cl1 1.794(14) . ?
C43 H43 0.9900 . ?
C43' Cl3' 1.707(16) . ?
C43' Cl1' 1.710(15) . ?
C43' Cl2' 1.746(16) . ?
C43' H43' 0.9900 . ?

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
C40 Re1 C39 91.6(2) . . ?
C40 Re1 C41 87.5(2) . . ?
C39 Re1 C41 87.7(3) . . ?
C40 Re1 N2 171.1(2) . . ?
C39 Re1 N2 97.2(2) . . ?
C41 Re1 N2 91.6(2) . . ?
C40 Re1 N1 97.9(2) . . ?
C39 Re1 N1 170.4(2) . . ?
C41 Re1 N1 93.7(2) . . ?
N2 Re1 N1 73.31(16) . . ?
C40 Re1 P1 90.66(18) . . ?
C39 Re1 P1 89.65(18) . . ?
C41 Re1 P1 176.74(18) . . ?
N2 Re1 P1 90.60(12) . . ?
N1 Re1 P1 89.20(12) . . ?
C33 P1 C27 101.8(2) . . ?
C33 P1 C21 106.0(2) . . ?
C27 P1 C21 103.9(2) . . ?
C33 P1 Re1 114.08(17) . . ?
C27 P1 Re1 117.31(17) . . ?
C21 P1 Re1 112.54(18) . . ?
C14 O1 C15 103.7(4) . . ?
C1 N1 C5 117.8(5) . . ?
C1 N1 Re1 124.2(4) . . ?
C5 N1 Re1 118.0(3) . . ?
C6 N2 N3 110.0(4) . . ?
C6 N2 Re1 118.2(3) . . ?
N3 N2 Re1 131.7(3) . . ?
C7 N3 N2 105.1(4) . . ?
C6 N4 C7 104.4(4) . . ?
C6 N4 C8 131.2(4) . . ?
C7 N4 C8 124.3(4) . . ?
C14 N5 C16 104.4(4) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.0(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C6 111.4(4) . . ?
C4 C5 C6 126.9(5) . . ?
N2 C6 N4 108.4(4) . . ?
N2 C6 C5 118.8(4) . . ?
N4 C6 C5 132.7(5) . . ?
N3 C7 N4 112.1(5) . . ?
N3 C7 H7 123.9 . . ?
N4 C7 H7 123.9 . . ?
C9 C8 C13 121.7(5) . . ?
C9 C8 N4 119.4(5) . . ?
C13 C8 N4 118.8(5) . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 118.7(5) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 C14 118.8(5) . . ?
C10 C11 C14 120.8(5) . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 119.1(5) . . ?
C12 C13 H13 120.5 . . ?
C8 C13 H13 120.5 . . ?
N5 C14 O1 115.6(5) . . ?
N5 C14 C11 126.8(5) . . ?
O1 C14 C11 117.5(5) . . ?
C16 C15 C20 124.3(5) . . ?
C16 C15 O1 106.9(5) . . ?
C20 C15 O1 128.8(5) . . ?
C15 C16 N5 109.3(5) . . ?
C15 C16 C17 120.5(5) . . ?
N5 C16 C17 130.2(5) . . ?
C18 C17 C16 116.1(6) . . ?
C18 C17 H17 121.9 . . ?
C16 C17 H17 121.9 . . ?
C19 C18 C17 122.0(6) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 122.4(6) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C19 114.7(6) . . ?
C15 C20 H20 122.7 . . ?
C19 C20 H20 122.7 . . ?
C26 C21 C22 119.3(5) . . ?
C26 C21 P1 119.8(4) . . ?
C22 C21 P1 120.7(4) . . ?
C23 C22 C21 118.9(6) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.7(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.1(6) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C21 C26 C25 121.0(6) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C32 118.2(5) . . ?
C28 C27 P1 121.6(4) . . ?
C32 C27 P1 120.2(4) . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 119.9(6) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.8(6) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 120.9(5) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C38 C33 C34 117.6(5) . . ?
C38 C33 P1 124.9(4) . . ?
C34 C33 P1 117.4(4) . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.2(6) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C38 120.8(6) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 120.8(6) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
O2 C39 Re1 177.2(5) . . ?
O3 C40 Re1 175.8(5) . . ?
O4 C41 Re1 173.6(6) . . ?
F1 C42 F3 107.6(5) . . ?
F1 C42 F2 108.1(6) . . ?
F3 C42 F2 105.1(5) . . ?
F1 C42 S1 113.3(5) . . ?
F3 C42 S1 111.8(5) . . ?
F2 C42 S1 110.5(5) . . ?
O6 S1 O5 114.6(3) . . ?
O6 S1 O7 115.0(3) . . ?
O5 S1 O7 115.8(3) . . ?
O6 S1 C42 104.3(3) . . ?
O5 S1 C42 102.7(3) . . ?
O7 S1 C42 101.8(3) . . ?
Cl2 C43 Cl3 111.3(11) . . ?
Cl2 C43 Cl1 105.2(11) . . ?
Cl3 C43 Cl1 102.4(9) . . ?
Cl2 C43 H43 112.4 . . ?
Cl3 C43 H43 112.4 . . ?
Cl1 C43 H43 112.4 . . ?
Cl3' C43' Cl1' 110.7(14) . . ?
Cl3' C43' Cl2' 105.3(15) . . ?
Cl1' C43' Cl2' 105.0(14) . . ?
Cl3' C43' H43' 111.8 . . ?
Cl1' C43' H43' 111.8 . . ?
Cl2' C43' H43' 111.8 . . ?

_refine_diff_density_max         0.832
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.128

