# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_082316a_keung
_database_code_depnum_ccdc_archive 'CCDC 2103172'
loop_
_audit_author_name
_audit_author_address
'Shek-Man Yiu'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2021-08-14 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H27 Cl2 F12 N4 O7 Re S2'
_chemical_formula_weight         1236.88

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      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                   11.2012(4)
_cell_length_b                   15.0828(5)
_cell_length_c                   15.7471(6)
_cell_angle_alpha                116.793(4)
_cell_angle_beta                 107.386(3)
_cell_angle_gamma                91.672(3)
_cell_volume                     2223.96(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10394
_cell_measurement_theta_min      7.2030
_cell_measurement_theta_max      71.7060

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    8.284
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1270
_diffrn_reflns_number            15971
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.356
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8089
_reflns_number_gt                7902
_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, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0539P)²+5.6819P] 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         8089
_refine_ls_number_parameters     626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.00455(2) 0.33462(2) 0.27179(2) 0.01418(7) Uani 1 1 d . . . . .
S1 S -0.12302(11) -0.36087(9) 0.10572(12) 0.0438(3) Uani 1 1 d . . . . .
S2 S 0.74215(9) -0.05641(7) 0.66230(7) 0.0228(2) Uani 1 1 d . . . . .
F1 F 0.0914(3) -0.4012(2) 0.0229(2) 0.0365(6) Uani 1 1 d . . . . .
F2 F 0.3309(3) -0.3987(2) 0.1178(2) 0.0351(6) Uani 1 1 d . . . . .
F3 F 0.5089(3) -0.2351(3) 0.2773(3) 0.0513(8) Uani 1 1 d . . . . .
F4 F 0.7510(4) -0.2497(4) 0.3566(3) 0.0780(13) Uani 1 1 d . . . . .
F5 F 0.8046(4) -0.3649(4) 0.4486(3) 0.0925(17) Uani 1 1 d . . . . .
F6 F 0.6142(5) -0.4666(3) 0.4624(3) 0.0853(15) Uani 1 1 d . . . . .
F7 F 0.3711(4) -0.4578(3) 0.3796(3) 0.0588(9) Uani 1 1 d . . . . .
F8 F 0.2469(4) -0.2976(3) 0.4208(2) 0.0533(8) Uani 1 1 d . . . . .
F9 F 0.0049(4) -0.3043(3) 0.3252(3) 0.0588(9) Uani 1 1 d . . . . .
F10 F 0.7501(3) 0.1392(2) 0.7410(2) 0.0458(7) Uani 1 1 d . . . . .
F11 F 0.6248(3) 0.0531(3) 0.5856(3) 0.0549(9) Uani 1 1 d . . . . .
F12 F 0.8277(4) 0.0794(3) 0.6223(3) 0.0574(9) Uani 1 1 d . . . . .
O1 O 0.2635(3) 0.2711(3) 0.3223(3) 0.0355(7) Uani 1 1 d . . . . .
O2 O 0.1132(3) 0.4323(2) 0.1696(2) 0.0292(7) Uani 1 1 d . . . . .
O3 O 0.1154(3) 0.5340(3) 0.4723(3) 0.0401(8) Uani 1 1 d . . . . .
O4 O -0.2259(4) -0.1640(2) -0.0592(3) 0.0409(9) Uani 1 1 d . . . . .
O5 O 0.7195(4) -0.1340(3) 0.5612(3) 0.0483(9) Uani 1 1 d . . . . .
O6 O 0.8712(3) -0.0362(2) 0.7306(3) 0.0335(7) Uani 1 1 d . . . . .
O7 O 0.6465(3) -0.0567(3) 0.7055(3) 0.0368(8) Uani 1 1 d . . . . .
N1 N -0.1863(3) 0.3670(2) 0.2399(2) 0.0162(6) Uani 1 1 d . . . . .
N2 N -0.0922(3) 0.2581(2) 0.3283(2) 0.0159(6) Uani 1 1 d . . . . .
N3 N -0.0886(3) 0.1928(2) 0.1254(2) 0.0157(6) Uani 1 1 d . . . . .
N4 N -0.0611(3) -0.1036(3) 0.0873(3) 0.0260(8) Uani 1 1 d . . . . .
H4 H -0.009888 -0.049564 0.141492 0.031 Uiso 1 1 calc R U . . .
C1 C 0.1668(4) 0.2934(3) 0.3024(3) 0.0196(8) Uani 1 1 d . . . . .
C2 C 0.0718(4) 0.3963(3) 0.2077(3) 0.0190(8) Uani 1 1 d . . . . .
C3 C 0.0745(4) 0.4592(3) 0.3981(3) 0.0245(9) Uani 1 1 d . . . . .
C4 C -0.2327(4) 0.4220(3) 0.1945(3) 0.0204(8) Uani 1 1 d . . . . .
H4A H -0.175093 0.457785 0.181806 0.024 Uiso 1 1 calc R U . . .
C5 C -0.3614(4) 0.4294(3) 0.1648(3) 0.0231(8) Uani 1 1 d . . . . .
C6 C -0.4472(4) 0.3801(3) 0.1848(3) 0.0212(8) Uani 1 1 d . . . . .
C7 C -0.3999(4) 0.3239(3) 0.2358(3) 0.0194(8) Uani 1 1 d . . . . .
C8 C -0.4783(4) 0.2696(3) 0.2608(3) 0.0230(8) Uani 1 1 d . . . . .
H8 H -0.566232 0.272960 0.245738 0.028 Uiso 1 1 calc R U . . .
C9 C -0.4304(4) 0.2140(3) 0.3051(3) 0.0243(8) Uani 1 1 d . . . . .
H9 H -0.485546 0.179304 0.320640 0.029 Uiso 1 1 calc R U . . .
C10 C -0.2986(4) 0.2053(3) 0.3297(3) 0.0203(8) Uani 1 1 d . . . . .
C11 C -0.2451(4) 0.1441(3) 0.3721(3) 0.0238(8) Uani 1 1 d . . . . .
C12 C -0.1153(4) 0.1444(3) 0.3941(3) 0.0245(8) Uani 1 1 d . . . . .
C13 C -0.0437(4) 0.2024(3) 0.3716(3) 0.0205(8) Uani 1 1 d . . . . .
H13 H 0.045079 0.202377 0.388094 0.025 Uiso 1 1 calc R U . . .
C14 C -0.2188(4) 0.2597(3) 0.3078(3) 0.0174(7) Uani 1 1 d . . . . .
C15 C -0.2698(4) 0.3188(3) 0.2605(3) 0.0166(7) Uani 1 1 d . . . . .
C16 C -0.4014(4) 0.4879(4) 0.1083(4) 0.0328(10) Uani 1 1 d . . . . .
H16A H -0.325522 0.522544 0.108916 0.049 Uiso 1 1 calc R U . . .
H16B H -0.449068 0.537903 0.141235 0.049 Uiso 1 1 calc R U . . .
H16C H -0.455520 0.441219 0.037994 0.049 Uiso 1 1 calc R U . . .
C17 C -0.5872(4) 0.3834(3) 0.1526(4) 0.0301(9) Uani 1 1 d . . . . .
H17A H -0.602534 0.428397 0.122581 0.045 Uiso 1 1 calc R U . . .
H17B H -0.613924 0.408922 0.211955 0.045 Uiso 1 1 calc R U . . .
H17C H -0.636179 0.315170 0.102399 0.045 Uiso 1 1 calc R U . . .
C18 C -0.3280(5) 0.0787(4) 0.3895(4) 0.0349(10) Uani 1 1 d . . . . .
H18A H -0.378003 0.119950 0.428628 0.052 Uiso 1 1 calc R U . . .
H18B H -0.274423 0.048925 0.427332 0.052 Uiso 1 1 calc R U . . .
H18C H -0.385776 0.024627 0.323985 0.052 Uiso 1 1 calc R U . . .
C19 C -0.0472(5) 0.0839(4) 0.4410(4) 0.0353(11) Uani 1 1 d . . . . .
H19A H -0.066000 0.098478 0.502371 0.053 Uiso 1 1 calc R U . . .
H19B H 0.044901 0.102272 0.458702 0.053 Uiso 1 1 calc R U . . .
H19C H -0.076216 0.011517 0.392295 0.053 Uiso 1 1 calc R U . . .
C20 C -0.1589(4) 0.1982(3) 0.0420(3) 0.0199(8) Uani 1 1 d . . . . .
H20 H -0.162286 0.262996 0.046574 0.024 Uiso 1 1 calc R U . . .
C21 C -0.2254(4) 0.1141(3) -0.0490(3) 0.0235(8) Uani 1 1 d . . . . .
H21 H -0.274469 0.121086 -0.105558 0.028 Uiso 1 1 calc R U . . .
C22 C -0.2204(4) 0.0189(3) -0.0574(3) 0.0231(8) Uani 1 1 d . . . . .
H22 H -0.265692 -0.040308 -0.119573 0.028 Uiso 1 1 calc R U . . .
C23 C -0.1478(4) 0.0119(3) 0.0268(3) 0.0182(7) Uani 1 1 d . . . . .
C24 C -0.0825(4) 0.1002(3) 0.1160(3) 0.0175(7) Uani 1 1 d . . . . .
H24 H -0.031145 0.094883 0.173074 0.021 Uiso 1 1 calc R U . . .
C25 C -0.1473(4) -0.0933(3) 0.0149(3) 0.0224(8) Uani 1 1 d . . . . .
C26 C -0.0506(4) -0.2038(3) 0.0776(4) 0.0273(9) Uani 1 1 d . . . . .
H26A H 0.040483 -0.205934 0.105311 0.033 Uiso 1 1 calc R U . . .
H26B H -0.084011 -0.255043 0.004829 0.033 Uiso 1 1 calc R U . . .
C27 C -0.1225(5) -0.2302(4) 0.1326(4) 0.0331(10) Uani 1 1 d . . . . .
H27A H -0.211300 -0.220262 0.111053 0.040 Uiso 1 1 calc R U . . .
H27B H -0.082216 -0.184505 0.206601 0.040 Uiso 1 1 calc R U . . .
C28 C 0.0393(4) -0.3530(3) 0.1705(4) 0.0309(10) Uani 1 1 d . . . . .
C29 C 0.0837(5) -0.3280(4) 0.2721(4) 0.0370(11) Uani 1 1 d . . . . .
C30 C 0.2100(5) -0.3244(3) 0.3219(4) 0.0342(10) Uani 1 1 d . . . . .
C31 C 0.2974(5) -0.3472(3) 0.2732(3) 0.0298(9) Uani 1 1 d . . . . .
C32 C 0.2524(4) -0.3737(3) 0.1709(3) 0.0263(9) Uani 1 1 d . . . . .
C33 C 0.1277(4) -0.3763(3) 0.1216(3) 0.0273(9) Uani 1 1 d . . . . .
C34 C 0.4317(5) -0.3458(4) 0.3255(3) 0.0358(11) Uani 1 1 d . . . . .
C35 C 0.4623(6) -0.4045(4) 0.3756(4) 0.0465(14) Uani 1 1 d . . . . .
C36 C 0.5867(7) -0.4098(5) 0.4180(4) 0.0595(19) Uani 1 1 d . . . . .
C37 C 0.6827(7) -0.3598(5) 0.4102(4) 0.061(2) Uani 1 1 d . . . . .
C38 C 0.6574(6) -0.3002(5) 0.3630(4) 0.0552(17) Uani 1 1 d . . . . .
C39 C 0.5322(5) -0.2940(4) 0.3218(4) 0.0419(12) Uani 1 1 d . . . . .
C40 C 0.7352(5) 0.0592(4) 0.6513(4) 0.0323(10) Uani 1 1 d . . . . .
C41 C 0.5266(7) 0.8671(5) 0.0223(5) 0.0651(19) Uani 1 1 d . . . . .
H41A H 0.579368 0.841045 -0.020899 0.078 Uiso 1 1 calc R U . . .
H41B H 0.440339 0.863817 -0.021504 0.078 Uiso 1 1 calc R U . . .
Cl1 Cl 0.51601(19) 0.79018(15) 0.07945(16) 0.0732(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5936(3) 0.99168(16) 0.11432(15) 0.0888(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 1.927(4) . ?
Re1 C3 1.927(4) . ?
Re1 C1 1.932(4) . ?
Re1 N1 2.169(3) . ?
Re1 N2 2.174(3) . ?
Re1 N3 2.228(3) . ?
S1 C28 1.769(5) . ?
S1 C27 1.820(5) . ?
S2 O5 1.425(4) . ?
S2 O7 1.431(4) . ?
S2 O6 1.445(3) . ?
S2 C40 1.829(5) . ?
F1 C33 1.344(5) . ?
F2 C32 1.337(5) . ?
F3 C39 1.347(7) . ?
F4 C38 1.333(8) . ?
F5 C37 1.338(7) . ?
F6 C36 1.320(8) . ?
F7 C35 1.315(8) . ?
F8 C30 1.342(6) . ?
F9 C29 1.340(6) . ?
F10 C40 1.338(6) . ?
F11 C40 1.324(6) . ?
F12 C40 1.329(6) . ?
O1 C1 1.139(5) . ?
O2 C2 1.146(5) . ?
O3 C3 1.145(6) . ?
O4 C25 1.218(5) . ?
N1 C4 1.344(5) . ?
N1 C15 1.365(5) . ?
N2 C13 1.338(5) . ?
N2 C14 1.360(5) . ?
N3 C24 1.343(5) . ?
N3 C20 1.355(5) . ?
N4 C25 1.329(6) . ?
N4 C26 1.461(5) . ?
N4 H4 0.8800 . ?
C4 C5 1.401(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(6) . ?
C5 C16 1.504(6) . ?
C6 C7 1.425(6) . ?
C6 C17 1.507(6) . ?
C7 C15 1.406(5) . ?
C7 C8 1.433(5) . ?
C8 C9 1.345(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.435(6) . ?
C9 H9 0.9500 . ?
C10 C14 1.409(5) . ?
C10 C11 1.417(6) . ?
C11 C12 1.390(6) . ?
C11 C18 1.501(6) . ?
C12 C13 1.393(6) . ?
C12 C19 1.507(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.432(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.373(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(5) . ?
C23 C25 1.511(5) . ?
C24 H24 0.9500 . ?
C26 C27 1.505(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.386(7) . ?
C28 C33 1.389(7) . ?
C29 C30 1.383(8) . ?
C30 C31 1.377(7) . ?
C31 C32 1.390(6) . ?
C31 C34 1.478(7) . ?
C32 C33 1.370(6) . ?
C34 C39 1.381(8) . ?
C34 C35 1.418(8) . ?
C35 C36 1.376(9) . ?
C36 C37 1.362(11) . ?
C37 C38 1.391(11) . ?
C38 C39 1.384(8) . ?
C41 Cl2 1.734(7) . ?
C41 Cl1 1.779(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 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
C2 Re1 C3 88.83(17) . . ?
C2 Re1 C1 86.52(16) . . ?
C3 Re1 C1 88.68(17) . . ?
C2 Re1 N1 99.66(14) . . ?
C3 Re1 N1 93.76(15) . . ?
C1 Re1 N1 173.39(14) . . ?
C2 Re1 N2 173.12(13) . . ?
C3 Re1 N2 96.09(15) . . ?
C1 Re1 N2 98.38(14) . . ?
N1 Re1 N2 75.26(12) . . ?
C2 Re1 N3 92.36(14) . . ?
C3 Re1 N3 176.36(14) . . ?
C1 Re1 N3 94.83(14) . . ?
N1 Re1 N3 82.65(11) . . ?
N2 Re1 N3 82.45(11) . . ?
C28 S1 C27 100.5(2) . . ?
O5 S2 O7 117.6(2) . . ?
O5 S2 O6 113.7(2) . . ?
O7 S2 O6 114.2(2) . . ?
O5 S2 C40 103.9(2) . . ?
O7 S2 C40 102.4(2) . . ?
O6 S2 C40 102.3(2) . . ?
C4 N1 C15 117.4(3) . . ?
C4 N1 Re1 126.8(3) . . ?
C15 N1 Re1 115.6(2) . . ?
C13 N2 C14 117.2(3) . . ?
C13 N2 Re1 126.9(3) . . ?
C14 N2 Re1 115.5(2) . . ?
C24 N3 C20 117.3(3) . . ?
C24 N3 Re1 122.9(3) . . ?
C20 N3 Re1 119.7(3) . . ?
C25 N4 C26 120.6(4) . . ?
C25 N4 H4 119.7 . . ?
C26 N4 H4 119.7 . . ?
O1 C1 Re1 178.5(4) . . ?
O2 C2 Re1 179.1(3) . . ?
O3 C3 Re1 178.9(4) . . ?
N1 C4 C5 123.6(4) . . ?
N1 C4 H4A 118.2 . . ?
C5 C4 H4A 118.2 . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 C16 122.7(4) . . ?
C4 C5 C16 117.8(4) . . ?
C5 C6 C7 118.1(4) . . ?
C5 C6 C17 121.8(4) . . ?
C7 C6 C17 120.1(4) . . ?
C15 C7 C6 118.4(4) . . ?
C15 C7 C8 117.9(4) . . ?
C6 C7 C8 123.6(4) . . ?
C9 C8 C7 121.5(4) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 122.2(4) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C14 C10 C11 118.4(4) . . ?
C14 C10 C9 117.4(4) . . ?
C11 C10 C9 124.2(4) . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 C18 121.4(4) . . ?
C10 C11 C18 120.4(4) . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 C19 123.0(4) . . ?
C13 C12 C19 117.8(4) . . ?
N2 C13 C12 124.1(4) . . ?
N2 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
N2 C14 C10 122.9(4) . . ?
N2 C14 C15 116.7(3) . . ?
C10 C14 C15 120.4(4) . . ?
N1 C15 C7 123.0(3) . . ?
N1 C15 C14 116.5(3) . . ?
C7 C15 C14 120.5(3) . . ?
C5 C16 H16A 109.5 . . ?
C5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 122.9(4) . . ?
N3 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C22 119.3(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 C25 116.8(3) . . ?
C24 C23 C25 124.3(4) . . ?
N3 C24 C23 123.0(3) . . ?
N3 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
O4 C25 N4 123.1(4) . . ?
O4 C25 C23 119.1(4) . . ?
N4 C25 C23 117.8(3) . . ?
N4 C26 C27 112.4(4) . . ?
N4 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
N4 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 S1 110.7(3) . . ?
C26 C27 H27A 109.5 . . ?
S1 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
S1 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C33 116.3(4) . . ?
C29 C28 S1 121.5(4) . . ?
C33 C28 S1 122.2(4) . . ?
F9 C29 C30 118.4(5) . . ?
F9 C29 C28 120.2(5) . . ?
C30 C29 C28 121.3(4) . . ?
F8 C30 C31 119.7(5) . . ?
F8 C30 C29 118.1(5) . . ?
C31 C30 C29 122.1(4) . . ?
C30 C31 C32 116.5(4) . . ?
C30 C31 C34 122.3(4) . . ?
C32 C31 C34 121.2(4) . . ?
F2 C32 C33 118.4(4) . . ?
F2 C32 C31 120.1(4) . . ?
C33 C32 C31 121.5(4) . . ?
F1 C33 C32 118.3(4) . . ?
F1 C33 C28 119.6(4) . . ?
C32 C33 C28 122.2(4) . . ?
C39 C34 C35 117.1(5) . . ?
C39 C34 C31 122.2(5) . . ?
C35 C34 C31 120.6(5) . . ?
F7 C35 C36 118.5(6) . . ?
F7 C35 C34 120.2(5) . . ?
C36 C35 C34 121.2(6) . . ?
F6 C36 C37 119.2(6) . . ?
F6 C36 C35 120.9(8) . . ?
C37 C36 C35 119.8(6) . . ?
F5 C37 C36 121.7(7) . . ?
F5 C37 C38 117.4(8) . . ?
C36 C37 C38 120.9(6) . . ?
F4 C38 C39 119.8(7) . . ?
F4 C38 C37 121.3(6) . . ?
C39 C38 C37 118.9(6) . . ?
F3 C39 C34 119.6(5) . . ?
F3 C39 C38 118.4(6) . . ?
C34 C39 C38 122.0(6) . . ?
F11 C40 F12 108.1(4) . . ?
F11 C40 F10 107.7(4) . . ?
F12 C40 F10 106.4(4) . . ?
F11 C40 S2 111.7(3) . . ?
F12 C40 S2 111.9(3) . . ?
F10 C40 S2 110.7(3) . . ?
Cl2 C41 Cl1 110.7(4) . . ?
Cl2 C41 H41A 109.5 . . ?
Cl1 C41 H41A 109.5 . . ?
Cl2 C41 H41B 109.5 . . ?
Cl1 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?

_refine_diff_density_max         1.729
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.135

