# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_dr129
_audit_block_doi                 10.5517/ccdc.csd.cc1np4fx
_database_code_depnum_ccdc_archive 'CCDC 1539659'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H21 Cl4 N4 O4 Re'
_chemical_formula_weight         733.43

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'
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'

_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                   10.758(3)
_cell_length_b                   10.896(3)
_cell_length_c                   11.559(3)
_cell_angle_alpha                85.079(14)
_cell_angle_beta                 81.257(15)
_cell_angle_gamma                83.576(15)
_cell_volume                     1327.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7679
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.17

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.015
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5465
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9105
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.787
_diffrn_reflns_theta_max         28.183
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measured_fraction_theta_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.899
_reflns_number_total             5591
_reflns_number_gt                5253
_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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_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)+(0.0326P)²+0.2964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5591
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
Re1 Re 0.70282(2) 0.90490(2) 0.66142(2) 0.02126(5) Uani 1 1 d . . . . .
Cl2 Cl 0.30470(9) 0.57977(9) 0.94028(8) 0.0375(2) Uani 1 1 d . . . . .
Cl3 Cl 0.08778(11) 0.37974(10) 0.90679(11) 0.0493(3) Uani 1 1 d . . . . .
Cl4 Cl 0.00601(12) 0.13488(11) 0.92487(13) 0.0610(3) Uani 1 1 d . . . . .
Cl5 Cl -0.08297(16) 0.31728(14) 0.75311(13) 0.0694(4) Uani 1 1 d . . . . .
O1 O 0.7305(3) 1.1711(3) 0.5611(3) 0.0516(8) Uani 1 1 d . . . . .
O2 O 0.7810(3) 0.8289(3) 0.4088(2) 0.0450(8) Uani 1 1 d . . . . .
O3 O 0.4217(3) 0.9395(3) 0.6293(2) 0.0431(7) Uani 1 1 d . . . . .
O4 O 0.4733(3) 0.6366(3) 1.1313(2) 0.0412(7) Uani 1 1 d . . . . .
H4B H 0.3986 0.6466 1.0946 0.062 Uiso 1 1 d R U . . .
H4C H 0.5301 0.5624 1.1031 0.062 Uiso 1 1 d R U . . .
N1 N 0.6941(3) 0.7180(3) 0.7549(2) 0.0211(6) Uani 1 1 d . . . . .
N2 N 0.6736(3) 0.9499(3) 0.8437(2) 0.0248(6) Uani 1 1 d . . . . .
N3 N 0.8958(3) 0.8624(3) 0.6987(2) 0.0243(6) Uani 1 1 d . . . . .
N4 N 0.7463(4) 0.5415(4) 0.5443(3) 0.0462(9) Uani 1 1 d . . . . .
C1 C 0.6371(4) 0.7333(3) 0.8805(3) 0.0287(8) Uani 1 1 d . . . . .
H1A H 0.6727 0.6640 0.9306 0.034 Uiso 1 1 calc R U . . .
H1B H 0.5448 0.7286 0.8883 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6605(3) 0.8538(3) 0.9238(3) 0.0252(7) Uani 1 1 d . . . . .
C3 C 0.6564(4) 0.8681(4) 1.0424(3) 0.0335(9) Uani 1 1 d . . . . .
H3A H 0.6477 0.7992 1.0983 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6651(3) 0.9849(4) 1.0780(3) 0.0358(9) Uani 1 1 d . . . . .
H4A H 0.6627 0.9966 1.1588 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6770(4) 1.0830(4) 0.9965(3) 0.0367(9) Uani 1 1 d . . . . .
H5A H 0.6825 1.1635 1.0199 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6811(3) 1.0632(4) 0.8797(3) 0.0308(8) Uani 1 1 d . . . . .
H6A H 0.6893 1.1312 0.8229 0.037 Uiso 1 1 calc R U . . .
C7 C 0.8270(3) 0.6572(3) 0.7502(3) 0.0280(7) Uani 1 1 d . . . . .
H7A H 0.8475 0.6086 0.6800 0.034 Uiso 1 1 calc R U . . .
H7B H 0.8317 0.5986 0.8202 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9248(3) 0.7470(3) 0.7459(3) 0.0245(7) Uani 1 1 d . . . . .
C9 C 1.0429(4) 0.7109(4) 0.7792(3) 0.0328(8) Uani 1 1 d . . . . .
H9A H 1.0607 0.6301 0.8144 0.039 Uiso 1 1 calc R U . . .
C10 C 1.1346(4) 0.7923(4) 0.7612(4) 0.0389(9) Uani 1 1 d . . . . .
H10A H 1.2166 0.7673 0.7811 0.047 Uiso 1 1 calc R U . . .
C11 C 1.1052(4) 0.9104(4) 0.7139(3) 0.0386(9) Uani 1 1 d . . . . .
H11A H 1.1660 0.9687 0.7016 0.046 Uiso 1 1 calc R U . . .
C12 C 0.9858(4) 0.9420(4) 0.6847(3) 0.0321(8) Uani 1 1 d . . . . .
H12A H 0.9655 1.0240 0.6532 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6144(4) 0.6291(4) 0.7123(3) 0.0291(8) Uani 1 1 d . . . . .
H13A H 0.6284 0.5477 0.7560 0.035 Uiso 1 1 calc R U . . .
H13B H 0.5243 0.6597 0.7332 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6383(4) 0.6096(4) 0.5832(3) 0.0319(9) Uani 1 1 d . . . . .
C15 C 0.5476(4) 0.6524(4) 0.5131(3) 0.0393(10) Uani 1 1 d . . . . .
H15A H 0.4722 0.6993 0.5448 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5671(5) 0.6265(5) 0.3959(4) 0.0493(12) Uani 1 1 d . . . . .
H16A H 0.5068 0.6563 0.3454 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6773(5) 0.5561(5) 0.3554(4) 0.0613(15) Uani 1 1 d . . . . .
H17A H 0.6935 0.5343 0.2763 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7633(5) 0.5180(5) 0.4310(4) 0.0615(15) Uani 1 1 d . . . . .
H18A H 0.8398 0.4719 0.4008 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7207(4) 1.0702(3) 0.5986(3) 0.0304(8) Uani 1 1 d . . . . .
C20 C 0.7495(4) 0.8534(3) 0.5038(3) 0.0291(8) Uani 1 1 d . . . . .
C21 C 0.5278(4) 0.9277(4) 0.6413(3) 0.0282(8) Uani 1 1 d . . . . .
C22 C -0.0372(4) 0.2928(4) 0.8928(4) 0.0417(10) Uani 1 1 d . . . . .
H22A H -0.1114 0.3198 0.9514 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C19 1.902(4) . ?
Re1 C21 1.918(4) . ?
Re1 C20 1.929(3) . ?
Re1 N2 2.172(3) . ?
Re1 N3 2.175(3) . ?
Re1 N1 2.226(3) . ?
Cl3 C22 1.763(5) . ?
Cl4 C22 1.755(4) . ?
Cl5 C22 1.749(5) . ?
O1 C19 1.156(5) . ?
O2 C20 1.144(4) . ?
O3 C21 1.162(5) . ?
N1 C7 1.502(4) . ?
N1 C1 1.504(4) . ?
N1 C13 1.521(4) . ?
N2 C2 1.343(5) . ?
N2 C6 1.350(4) . ?
N3 C8 1.350(5) . ?
N3 C12 1.354(4) . ?
N4 C18 1.337(5) . ?
N4 C14 1.345(5) . ?
C1 C2 1.504(5) . ?
C2 C3 1.386(4) . ?
C3 C4 1.388(5) . ?
C4 C5 1.367(6) . ?
C5 C6 1.378(5) . ?
C7 C8 1.508(5) . ?
C8 C9 1.388(5) . ?
C9 C10 1.380(6) . ?
C10 C11 1.376(6) . ?
C11 C12 1.377(6) . ?
C13 C14 1.505(4) . ?
C14 C15 1.378(6) . ?
C15 C16 1.387(5) . ?
C16 C17 1.379(8) . ?
C17 C18 1.374(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Re1 C21 89.54(17) . . ?
C19 Re1 C20 87.77(15) . . ?
C21 Re1 C20 90.81(15) . . ?
C19 Re1 N2 95.11(13) . . ?
C21 Re1 N2 96.13(12) . . ?
C20 Re1 N2 172.50(13) . . ?
C19 Re1 N3 96.39(14) . . ?
C21 Re1 N3 173.62(13) . . ?
C20 Re1 N3 91.76(13) . . ?
N2 Re1 N3 81.05(11) . . ?
C19 Re1 N1 172.30(12) . . ?
C21 Re1 N1 95.31(14) . . ?
C20 Re1 N1 98.12(13) . . ?
N2 Re1 N1 78.45(10) . . ?
N3 Re1 N1 78.55(11) . . ?
C7 N1 C1 109.6(3) . . ?
C7 N1 C13 108.3(3) . . ?
C1 N1 C13 104.4(2) . . ?
C7 N1 Re1 107.8(2) . . ?
C1 N1 Re1 108.6(2) . . ?
C13 N1 Re1 118.0(2) . . ?
C2 N2 C6 119.2(3) . . ?
C2 N2 Re1 115.8(2) . . ?
C6 N2 Re1 124.6(3) . . ?
C8 N3 C12 117.8(3) . . ?
C8 N3 Re1 115.9(2) . . ?
C12 N3 Re1 126.3(3) . . ?
C18 N4 C14 116.2(4) . . ?
N1 C1 C2 113.0(3) . . ?
N2 C2 C3 121.4(3) . . ?
N2 C2 C1 116.9(3) . . ?
C3 C2 C1 121.4(3) . . ?
C2 C3 C4 118.7(4) . . ?
C5 C4 C3 119.8(3) . . ?
C4 C5 C6 118.9(4) . . ?
N2 C6 C5 122.0(4) . . ?
N1 C7 C8 113.8(3) . . ?
N3 C8 C9 121.2(3) . . ?
N3 C8 C7 116.4(3) . . ?
C9 C8 C7 122.1(3) . . ?
C10 C9 C8 120.1(4) . . ?
C11 C10 C9 118.8(4) . . ?
C10 C11 C12 118.6(4) . . ?
N3 C12 C11 123.4(4) . . ?
C14 C13 N1 116.5(3) . . ?
N4 C14 C15 123.2(3) . . ?
N4 C14 C13 116.4(4) . . ?
C15 C14 C13 120.1(4) . . ?
C14 C15 C16 119.6(4) . . ?
C17 C16 C15 117.6(5) . . ?
C18 C17 C16 119.1(4) . . ?
N4 C18 C17 124.3(5) . . ?
O1 C19 Re1 179.4(4) . . ?
O2 C20 Re1 176.0(3) . . ?
O3 C21 Re1 179.0(4) . . ?
Cl5 C22 Cl4 110.4(2) . . ?
Cl5 C22 Cl3 111.9(3) . . ?
Cl4 C22 Cl3 110.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 89.3(4) . . . . ?
C13 N1 C1 C2 -154.9(3) . . . . ?
Re1 N1 C1 C2 -28.2(4) . . . . ?
C6 N2 C2 C3 -0.9(5) . . . . ?
Re1 N2 C2 C3 172.3(3) . . . . ?
C6 N2 C2 C1 172.9(3) . . . . ?
Re1 N2 C2 C1 -13.9(4) . . . . ?
N1 C1 C2 N2 29.0(5) . . . . ?
N1 C1 C2 C3 -157.2(3) . . . . ?
N2 C2 C3 C4 0.5(6) . . . . ?
C1 C2 C3 C4 -173.0(3) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C2 N2 C6 C5 0.7(5) . . . . ?
Re1 N2 C6 C5 -171.9(3) . . . . ?
C4 C5 C6 N2 0.0(6) . . . . ?
C1 N1 C7 C8 -88.2(3) . . . . ?
C13 N1 C7 C8 158.5(3) . . . . ?
Re1 N1 C7 C8 29.8(3) . . . . ?
C12 N3 C8 C9 0.0(4) . . . . ?
Re1 N3 C8 C9 -176.6(2) . . . . ?
C12 N3 C8 C7 -174.7(3) . . . . ?
Re1 N3 C8 C7 8.7(3) . . . . ?
N1 C7 C8 N3 -26.8(4) . . . . ?
N1 C7 C8 C9 158.6(3) . . . . ?
N3 C8 C9 C10 -1.8(5) . . . . ?
C7 C8 C9 C10 172.5(3) . . . . ?
C8 C9 C10 C11 2.3(5) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C8 N3 C12 C11 1.4(5) . . . . ?
Re1 N3 C12 C11 177.6(3) . . . . ?
C10 C11 C12 N3 -0.9(6) . . . . ?
C7 N1 C13 C14 -71.5(4) . . . . ?
C1 N1 C13 C14 171.9(3) . . . . ?
Re1 N1 C13 C14 51.2(4) . . . . ?
C18 N4 C14 C15 1.0(6) . . . . ?
C18 N4 C14 C13 176.0(4) . . . . ?
N1 C13 C14 N4 73.1(5) . . . . ?
N1 C13 C14 C15 -111.7(4) . . . . ?
N4 C14 C15 C16 -0.8(6) . . . . ?
C13 C14 C15 C16 -175.6(4) . . . . ?
C14 C15 C16 C17 1.2(6) . . . . ?
C15 C16 C17 C18 -1.7(7) . . . . ?
C14 N4 C18 C17 -1.6(8) . . . . ?
C16 C17 C18 N4 2.0(8) . . . . ?

_refine_diff_density_max         0.741
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.123


# start Validation Reply Form
_vrf_PLAT029_dr129               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.899 Note  
RESPONSE: Due to small crystall size intensity of diffraction at high angles
was very weak. Presented structural model was resolved from the best data set
obtained from several data collection attempts. Despite the weak high angles
reflection intensity the errors in structural parameters were found to be
satisfactory low to be able to discuss molecular geometry of this compound.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_dr133a
_audit_block_doi                 10.5517/ccdc.csd.cc1np4gy
_database_code_depnum_ccdc_archive 'CCDC 1539660'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H38 F6 N8 O13 Re2 S2'
_chemical_formula_weight         1437.34

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.8249(14)
_cell_length_b                   24.919(2)
_cell_length_c                   12.1149(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5079.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             2792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.936
_shelx_estimated_absorpt_T_min   0.384
_shelx_estimated_absorpt_T_max   0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4225
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60571
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12489
_reflns_number_gt                11071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.997

_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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_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)+(0.0262P)²+1.6182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4590 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.035(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12489
_refine_ls_number_parameters     679
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0570
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.004
_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 0.49419(2) 0.86453(2) 0.58016(2) 0.02616(5) Uani 1 1 d . . . . .
Re2 Re 0.52532(2) 0.86253(2) 0.09278(2) 0.02926(6) Uani 1 1 d . . . . .
S1 S 0.60263(13) 0.64827(7) -0.36645(17) 0.0568(5) Uani 1 1 d . U . . .
S2 S 0.41397(12) 0.64028(8) 0.11718(18) 0.0609(5) Uani 1 1 d . U . . .
F1 F 0.5286(6) 0.5604(3) -0.3275(10) 0.209(5) Uani 1 1 d . U . . .
F2 F 0.5104(6) 0.6224(5) -0.2083(9) 0.227(5) Uani 1 1 d . U . . .
F3 F 0.4523(4) 0.6270(3) -0.3664(8) 0.159(3) Uani 1 1 d . U . . .
F4 F 0.4996(4) 0.5757(3) 0.0016(7) 0.155(3) Uani 1 1 d . U . . .
F5 F 0.3815(5) 0.5535(3) 0.0134(8) 0.147(3) Uani 1 1 d . U . . .
F6 F 0.4558(7) 0.5438(3) 0.1535(8) 0.191(4) Uani 1 1 d . U . . .
O1 O 0.6539(3) 0.8093(2) 0.6287(4) 0.0582(13) Uani 1 1 d . . . . .
O2 O 0.5554(3) 0.95113(16) 0.7395(3) 0.0477(11) Uani 1 1 d . . . . .
O3 O 0.5858(3) 0.92203(16) 0.3950(3) 0.0460(11) Uani 1 1 d . . . . .
O4 O 0.3833(3) 0.7906(2) 0.1525(5) 0.0657(15) Uani 1 1 d . . . . .
O5 O 0.4238(3) 0.90620(16) -0.0985(3) 0.0450(10) Uani 1 1 d . . . . .
O6 O 0.4473(3) 0.94720(18) 0.2416(3) 0.0516(12) Uani 1 1 d . . . . .
O7 O 0.5808(5) 0.7003(3) -0.3394(8) 0.135(3) Uani 1 1 d . U . . .
O8 O 0.6691(3) 0.6296(2) -0.3051(5) 0.0727(16) Uani 1 1 d . U . . .
O9 O 0.6064(6) 0.6395(5) -0.4751(6) 0.189(5) Uani 1 1 d . U . . .
O10 O 0.3871(5) 0.6656(3) 0.0178(6) 0.113(3) Uani 1 1 d . U . . .
O11 O 0.4869(5) 0.6626(3) 0.1617(7) 0.120(3) Uani 1 1 d . U . . .
O12 O 0.3523(4) 0.6300(2) 0.1945(4) 0.0700(15) Uani 1 1 d . U . . .
O13 O 0.1207(9) 0.8695(8) 0.7097(14) 0.112(5) Uani 0.65 1 d . . P A 1
H13C H 0.1558 0.8833 0.6546 0.168 Uiso 0.65 1 d R U P A 1
H13D H 0.0751 0.8947 0.7216 0.168 Uiso 0.65 1 d R U P A 1
O13' O 0.109(2) 0.8488(17) 0.688(3) 0.112(5) Uani 0.35 1 d . . P B 2
H13E H 0.0752 0.8483 0.7518 0.168 Uiso 0.35 1 d R U P B 2
H13F H 0.1471 0.8795 0.6921 0.168 Uiso 0.35 1 d R U P B 2
N1 N 0.3747(3) 0.90065(16) 0.5493(4) 0.0289(10) Uani 1 1 d . . . . .
N2 N 0.4358(3) 0.80225(16) 0.4821(3) 0.0280(10) Uani 1 1 d . . . . .
N3 N 0.4207(3) 0.82532(17) 0.7039(4) 0.0294(10) Uani 1 1 d . . . . .
N4 N 0.2754(4) 1.0122(2) 0.6006(5) 0.0612(17) Uani 1 1 d . . . . .
N5 N 0.6339(3) 0.90800(17) 0.0470(4) 0.0291(10) Uani 1 1 d . . . . .
N6 N 0.6117(3) 0.83424(19) 0.2130(4) 0.0355(12) Uani 1 1 d . . . . .
N7 N 0.5900(3) 0.80387(16) -0.0037(4) 0.0291(10) Uani 1 1 d . . . . .
N8 N 0.7137(3) 1.02841(19) 0.0801(5) 0.0512(14) Uani 1 1 d . . . . .
C1 C 0.3361(4) 0.8721(2) 0.4542(4) 0.0333(13) Uani 1 1 d . . . . .
H1A H 0.3507 0.8904 0.3845 0.040 Uiso 1 1 calc R U . . .
H1B H 0.2776 0.8742 0.4623 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3608(3) 0.8139(2) 0.4477(4) 0.0285(12) Uani 1 1 d . . . . .
C3 C 0.3132(3) 0.7749(2) 0.4006(5) 0.0340(12) Uani 1 1 d . . . . .
H3A H 0.2605 0.7833 0.3784 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3426(4) 0.7234(2) 0.3860(5) 0.0377(14) Uani 1 1 d . . . . .
H4A H 0.3109 0.6964 0.3524 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4183(4) 0.7123(2) 0.4208(5) 0.0388(13) Uani 1 1 d . . . . .
H5A H 0.4399 0.6775 0.4102 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4627(4) 0.7514(2) 0.4708(4) 0.0340(13) Uani 1 1 d . . . . .
H6A H 0.5139 0.7425 0.4983 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3277(4) 0.8947(2) 0.6520(5) 0.0336(13) Uani 1 1 d . . . . .
H7A H 0.2704 0.8950 0.6330 0.040 Uiso 1 1 calc R U . . .
H7B H 0.3381 0.9260 0.7004 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3462(4) 0.8441(2) 0.7144(4) 0.0291(12) Uani 1 1 d . . . . .
C9 C 0.2925(4) 0.8206(2) 0.7856(5) 0.0400(14) Uani 1 1 d . . . . .
H9A H 0.2399 0.8342 0.7919 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3165(5) 0.7770(3) 0.8477(6) 0.0496(18) Uani 1 1 d . . . . .
H10A H 0.2804 0.7603 0.8974 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3923(4) 0.7577(2) 0.8374(6) 0.0452(17) Uani 1 1 d . . . . .
H11A H 0.4094 0.7279 0.8802 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4432(4) 0.7820(2) 0.7646(5) 0.0381(14) Uani 1 1 d . . . . .
H12A H 0.4955 0.7682 0.7563 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3799(4) 0.95963(19) 0.5190(5) 0.0323(13) Uani 1 1 d . . . . .
H13A H 0.4087 0.9629 0.4481 0.039 Uiso 1 1 calc R U . . .
H13B H 0.4118 0.9783 0.5759 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3002(4) 0.9883(2) 0.5080(5) 0.0407(15) Uani 1 1 d . . . . .
C15 C 0.2616(5) 0.9908(2) 0.4089(7) 0.057(2) Uani 1 1 d . . . . .
H15A H 0.2831 0.9743 0.3448 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1891(6) 1.0186(3) 0.4055(10) 0.094(3) Uani 1 1 d . . . . .
H16A H 0.1597 1.0206 0.3387 0.113 Uiso 1 1 calc R U . . .
C17 C 0.1618(7) 1.0420(4) 0.4969(11) 0.106(4) Uani 1 1 d . . . . .
H17A H 0.1126 1.0608 0.4961 0.128 Uiso 1 1 calc R U . . .
C18 C 0.2062(6) 1.0386(4) 0.5932(9) 0.093(3) Uani 1 1 d . . . . .
H18A H 0.1865 1.0560 0.6574 0.111 Uiso 1 1 calc R U . . .
C19 C 0.5937(4) 0.8279(2) 0.6103(5) 0.0384(14) Uani 1 1 d . . . . .
C20 C 0.5323(4) 0.9194(2) 0.6792(4) 0.0327(13) Uani 1 1 d . . . . .
C21 C 0.5497(4) 0.9003(2) 0.4615(4) 0.0320(12) Uani 1 1 d . . . . .
C22 C 0.6870(4) 0.9102(2) 0.1460(5) 0.0420(15) Uani 1 1 d . . . . .
H22A H 0.6719 0.9413 0.1922 0.050 Uiso 1 1 calc R U . . .
H22B H 0.7426 0.9155 0.1214 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6820(4) 0.8594(3) 0.2145(4) 0.0375(13) Uani 1 1 d . . . . .
C24 C 0.7443(4) 0.8432(3) 0.2814(5) 0.0515(18) Uani 1 1 d . . . . .
H24A H 0.7938 0.8615 0.2803 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7323(5) 0.7999(3) 0.3490(6) 0.061(2) Uani 1 1 d . . . . .
H25A H 0.7734 0.7888 0.3978 0.073 Uiso 1 1 calc R U . . .
C26 C 0.6625(5) 0.7725(3) 0.3473(6) 0.058(2) Uani 1 1 d . . . . .
H26A H 0.6549 0.7419 0.3929 0.069 Uiso 1 1 calc R U . . .
C27 C 0.6029(5) 0.7900(2) 0.2783(5) 0.0473(17) Uani 1 1 d . . . . .
H27A H 0.5542 0.7706 0.2760 0.057 Uiso 1 1 calc R U . . .
C28 C 0.6740(4) 0.8800(2) -0.0494(5) 0.0366(14) Uani 1 1 d . . . . .
H28A H 0.6546 0.8959 -0.1193 0.044 Uiso 1 1 calc R U . . .
H28B H 0.7320 0.8862 -0.0452 0.044 Uiso 1 1 calc R U . . .
C29 C 0.6584(4) 0.8206(2) -0.0509(4) 0.0313(12) Uani 1 1 d . . . . .
C30 C 0.7087(4) 0.7856(2) -0.1058(5) 0.0379(14) Uani 1 1 d . . . . .
H30A H 0.7568 0.7982 -0.1377 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6879(4) 0.7319(2) -0.1136(6) 0.0445(17) Uani 1 1 d . . . . .
H31A H 0.7207 0.7072 -0.1524 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6177(4) 0.7147(2) -0.0633(6) 0.0465(16) Uani 1 1 d . . . . .
H32A H 0.6026 0.6780 -0.0666 0.056 Uiso 1 1 calc R U . . .
C33 C 0.5713(4) 0.7508(2) -0.0096(5) 0.0376(14) Uani 1 1 d . . . . .
H33A H 0.5240 0.7386 0.0251 0.045 Uiso 1 1 calc R U . . .
C34 C 0.6157(4) 0.9656(2) 0.0140(5) 0.0333(13) Uani 1 1 d . . . . .
H34A H 0.5825 0.9649 -0.0535 0.040 Uiso 1 1 calc R U . . .
H34B H 0.5835 0.9822 0.0733 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6868(4) 1.0012(2) -0.0077(5) 0.0373(14) Uani 1 1 d . . . . .
C36 C 0.7200(4) 1.0071(2) -0.1119(5) 0.0382(14) Uani 1 1 d . . . . .
H36A H 0.6996 0.9869 -0.1720 0.046 Uiso 1 1 calc R U . . .
C37 C 0.7824(4) 1.0421(2) -0.1291(6) 0.0493(17) Uani 1 1 d . . . . .
H37A H 0.8054 1.0467 -0.2001 0.059 Uiso 1 1 calc R U . . .
C38 C 0.8096(5) 1.0700(3) -0.0384(7) 0.063(2) Uani 1 1 d . . . . .
H38A H 0.8525 1.0946 -0.0460 0.076 Uiso 1 1 calc R U . . .
C39 C 0.7743(5) 1.0623(3) 0.0648(7) 0.066(2) Uani 1 1 d . . . . .
H39A H 0.7940 1.0818 0.1263 0.079 Uiso 1 1 calc R U . . .
C40 C 0.4378(4) 0.8170(3) 0.1322(5) 0.0447(16) Uani 1 1 d . . . . .
C41 C 0.4613(4) 0.8891(2) -0.0264(4) 0.0303(12) Uani 1 1 d . . . . .
C42 C 0.4783(4) 0.9161(3) 0.1863(4) 0.0385(14) Uani 1 1 d . . . . .
C43 C 0.5194(8) 0.6098(6) -0.3157(12) 0.112(4) Uani 1 1 d . U . . .
C44 C 0.4397(6) 0.5767(4) 0.0692(12) 0.103(3) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C20 1.928(6) . ?
Re1 C21 1.933(6) . ?
Re1 C19 1.942(7) . ?
Re1 N3 2.176(5) . ?
Re1 N2 2.187(4) . ?
Re1 N1 2.234(5) . ?
Re2 C41 1.919(6) . ?
Re2 C40 1.920(7) . ?
Re2 C42 1.921(6) . ?
Re2 N7 2.165(4) . ?
Re2 N6 2.174(5) . ?
Re2 N5 2.219(5) . ?
S1 O9 1.335(8) . ?
S1 O7 1.388(7) . ?
S1 O8 1.421(6) . ?
S1 C43 1.805(13) . ?
S2 O12 1.421(5) . ?
S2 O10 1.433(7) . ?
S2 O11 1.451(8) . ?
S2 C44 1.742(11) . ?
F1 C43 1.248(15) . ?
F2 C43 1.347(15) . ?
F3 C43 1.356(15) . ?
F4 C44 1.298(12) . ?
F5 C44 1.323(14) . ?
F6 C44 1.337(14) . ?
O1 C19 1.137(7) . ?
O2 C20 1.145(6) . ?
O3 C21 1.145(6) . ?
O4 C40 1.155(8) . ?
O5 C41 1.158(6) . ?
O6 C42 1.150(7) . ?
N1 C7 1.482(7) . ?
N1 C1 1.502(7) . ?
N1 C13 1.517(6) . ?
N2 C6 1.352(6) . ?
N2 C2 1.361(7) . ?
N3 C8 1.344(8) . ?
N3 C12 1.360(7) . ?
N4 C14 1.337(8) . ?
N4 C18 1.339(10) . ?
N5 C22 1.496(7) . ?
N5 C28 1.519(7) . ?
N5 C34 1.521(6) . ?
N6 C23 1.340(8) . ?
N6 C27 1.366(7) . ?
N7 C29 1.351(7) . ?
N7 C33 1.361(7) . ?
N8 C39 1.336(9) . ?
N8 C35 1.340(7) . ?
C1 C2 1.511(7) . ?
C2 C3 1.383(7) . ?
C3 C4 1.386(8) . ?
C4 C5 1.369(9) . ?
C5 C6 1.368(8) . ?
C7 C8 1.503(7) . ?
C8 C9 1.380(8) . ?
C9 C10 1.383(9) . ?
C10 C11 1.368(10) . ?
C11 C12 1.370(9) . ?
C13 C14 1.524(8) . ?
C14 C15 1.367(9) . ?
C15 C16 1.404(11) . ?
C16 C17 1.333(15) . ?
C17 C18 1.389(14) . ?
C22 C23 1.515(8) . ?
C23 C24 1.385(8) . ?
C24 C25 1.370(10) . ?
C25 C26 1.358(11) . ?
C26 C27 1.376(10) . ?
C28 C29 1.503(7) . ?
C29 C30 1.385(8) . ?
C30 C31 1.387(8) . ?
C31 C32 1.395(10) . ?
C32 C33 1.357(8) . ?
C34 C35 1.513(9) . ?
C35 C36 1.389(8) . ?
C36 C37 1.380(9) . ?
C37 C38 1.380(10) . ?
C38 C39 1.398(11) . ?

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
C20 Re1 C21 88.6(2) . . ?
C20 Re1 C19 85.9(3) . . ?
C21 Re1 C19 86.6(3) . . ?
C20 Re1 N3 94.5(2) . . ?
C21 Re1 N3 174.1(2) . . ?
C19 Re1 N3 98.6(2) . . ?
C20 Re1 N2 171.9(2) . . ?
C21 Re1 N2 98.07(19) . . ?
C19 Re1 N2 99.0(2) . . ?
N3 Re1 N2 78.50(16) . . ?
C20 Re1 N1 96.8(2) . . ?
C21 Re1 N1 97.1(2) . . ?
C19 Re1 N1 175.5(2) . . ?
N3 Re1 N1 77.57(17) . . ?
N2 Re1 N1 77.94(16) . . ?
C41 Re2 C40 87.7(3) . . ?
C41 Re2 C42 88.5(2) . . ?
C40 Re2 C42 87.0(3) . . ?
C41 Re2 N7 96.24(19) . . ?
C40 Re2 N7 96.9(2) . . ?
C42 Re2 N7 174.0(2) . . ?
C41 Re2 N6 172.2(2) . . ?
C40 Re2 N6 98.9(2) . . ?
C42 Re2 N6 96.0(2) . . ?
N7 Re2 N6 78.85(17) . . ?
C41 Re2 N5 95.6(2) . . ?
C40 Re2 N5 174.4(2) . . ?
C42 Re2 N5 97.6(2) . . ?
N7 Re2 N5 78.24(17) . . ?
N6 Re2 N5 77.48(18) . . ?
O9 S1 O7 113.4(7) . . ?
O9 S1 O8 115.1(6) . . ?
O7 S1 O8 113.0(4) . . ?
O9 S1 C43 106.6(7) . . ?
O7 S1 C43 102.2(7) . . ?
O8 S1 C43 105.0(5) . . ?
O12 S2 O10 113.8(4) . . ?
O12 S2 O11 116.2(4) . . ?
O10 S2 O11 114.2(5) . . ?
O12 S2 C44 103.8(5) . . ?
O10 S2 C44 101.5(6) . . ?
O11 S2 C44 105.2(5) . . ?
C7 N1 C1 111.4(4) . . ?
C7 N1 C13 109.3(4) . . ?
C1 N1 C13 107.3(4) . . ?
C7 N1 Re1 107.5(3) . . ?
C1 N1 Re1 109.1(3) . . ?
C13 N1 Re1 112.3(3) . . ?
C6 N2 C2 118.6(5) . . ?
C6 N2 Re1 124.8(4) . . ?
C2 N2 Re1 115.5(3) . . ?
C8 N3 C12 119.1(5) . . ?
C8 N3 Re1 116.0(4) . . ?
C12 N3 Re1 124.8(4) . . ?
C14 N4 C18 115.7(7) . . ?
C22 N5 C28 111.5(5) . . ?
C22 N5 C34 107.3(4) . . ?
C28 N5 C34 108.7(4) . . ?
C22 N5 Re2 108.0(3) . . ?
C28 N5 Re2 108.8(3) . . ?
C34 N5 Re2 112.4(4) . . ?
C23 N6 C27 117.8(6) . . ?
C23 N6 Re2 116.6(4) . . ?
C27 N6 Re2 125.3(5) . . ?
C29 N7 C33 118.3(5) . . ?
C29 N7 Re2 116.7(3) . . ?
C33 N7 Re2 124.6(4) . . ?
C39 N8 C35 117.9(6) . . ?
N1 C1 C2 112.0(4) . . ?
N2 C2 C3 120.8(5) . . ?
N2 C2 C1 116.4(5) . . ?
C3 C2 C1 122.5(5) . . ?
C2 C3 C4 119.9(5) . . ?
C5 C4 C3 118.6(5) . . ?
C6 C5 C4 120.1(5) . . ?
N2 C6 C5 122.0(6) . . ?
N1 C7 C8 113.3(5) . . ?
N3 C8 C9 121.5(5) . . ?
N3 C8 C7 116.0(5) . . ?
C9 C8 C7 122.3(6) . . ?
C8 C9 C10 118.8(6) . . ?
C11 C10 C9 119.9(6) . . ?
C10 C11 C12 119.1(6) . . ?
N3 C12 C11 121.6(6) . . ?
N1 C13 C14 115.2(5) . . ?
N4 C14 C15 124.6(6) . . ?
N4 C14 C13 114.3(6) . . ?
C15 C14 C13 121.0(6) . . ?
C14 C15 C16 117.4(9) . . ?
C17 C16 C15 119.5(9) . . ?
C16 C17 C18 119.0(9) . . ?
N4 C18 C17 123.7(9) . . ?
O1 C19 Re1 176.2(6) . . ?
O2 C20 Re1 178.6(5) . . ?
O3 C21 Re1 176.4(5) . . ?
N5 C22 C23 112.1(5) . . ?
N6 C23 C24 122.6(6) . . ?
N6 C23 C22 115.6(5) . . ?
C24 C23 C22 121.5(6) . . ?
C25 C24 C23 118.0(7) . . ?
C26 C25 C24 120.9(7) . . ?
C25 C26 C27 118.8(7) . . ?
N6 C27 C26 121.9(7) . . ?
C29 C28 N5 112.6(5) . . ?
N7 C29 C30 122.0(5) . . ?
N7 C29 C28 116.5(5) . . ?
C30 C29 C28 121.3(5) . . ?
C29 C30 C31 119.1(6) . . ?
C30 C31 C32 118.6(6) . . ?
C33 C32 C31 119.6(6) . . ?
C32 C33 N7 122.3(6) . . ?
C35 C34 N5 116.1(5) . . ?
N8 C35 C36 122.1(6) . . ?
N8 C35 C34 115.3(5) . . ?
C36 C35 C34 122.6(5) . . ?
C37 C36 C35 120.7(6) . . ?
C38 C37 C36 116.8(7) . . ?
C37 C38 C39 120.1(7) . . ?
N8 C39 C38 122.4(7) . . ?
O4 C40 Re2 177.2(6) . . ?
O5 C41 Re2 178.3(5) . . ?
O6 C42 Re2 177.3(6) . . ?
F1 C43 F2 110.8(14) . . ?
F1 C43 F3 111.3(12) . . ?
F2 C43 F3 105.7(13) . . ?
F1 C43 S1 112.9(11) . . ?
F2 C43 S1 107.0(10) . . ?
F3 C43 S1 108.9(10) . . ?
F4 C44 F5 104.0(11) . . ?
F4 C44 F6 108.2(10) . . ?
F5 C44 F6 105.8(10) . . ?
F4 C44 S2 114.9(8) . . ?
F5 C44 S2 112.5(8) . . ?
F6 C44 S2 110.7(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 -87.2(6) . . . . ?
C13 N1 C1 C2 153.2(5) . . . . ?
Re1 N1 C1 C2 31.3(5) . . . . ?
C6 N2 C2 C3 -1.0(8) . . . . ?
Re1 N2 C2 C3 -169.6(4) . . . . ?
C6 N2 C2 C1 -175.5(5) . . . . ?
Re1 N2 C2 C1 15.9(6) . . . . ?
N1 C1 C2 N2 -32.3(7) . . . . ?
N1 C1 C2 C3 153.3(5) . . . . ?
N2 C2 C3 C4 -1.3(9) . . . . ?
C1 C2 C3 C4 172.8(5) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C2 N2 C6 C5 3.5(8) . . . . ?
Re1 N2 C6 C5 171.0(4) . . . . ?
C4 C5 C6 N2 -3.7(9) . . . . ?
C1 N1 C7 C8 85.6(6) . . . . ?
C13 N1 C7 C8 -156.0(5) . . . . ?
Re1 N1 C7 C8 -33.9(5) . . . . ?
C12 N3 C8 C9 0.3(8) . . . . ?
Re1 N3 C8 C9 176.3(4) . . . . ?
C12 N3 C8 C7 175.1(5) . . . . ?
Re1 N3 C8 C7 -8.9(6) . . . . ?
N1 C7 C8 N3 29.8(7) . . . . ?
N1 C7 C8 C9 -155.4(5) . . . . ?
N3 C8 C9 C10 0.4(9) . . . . ?
C7 C8 C9 C10 -174.1(6) . . . . ?
C8 C9 C10 C11 -0.3(10) . . . . ?
C9 C10 C11 C12 -0.6(10) . . . . ?
C8 N3 C12 C11 -1.1(8) . . . . ?
Re1 N3 C12 C11 -176.8(5) . . . . ?
C10 C11 C12 N3 1.3(10) . . . . ?
C7 N1 C13 C14 -55.0(6) . . . . ?
C1 N1 C13 C14 66.0(6) . . . . ?
Re1 N1 C13 C14 -174.1(4) . . . . ?
C18 N4 C14 C15 2.2(11) . . . . ?
C18 N4 C14 C13 178.8(7) . . . . ?
N1 C13 C14 N4 92.5(6) . . . . ?
N1 C13 C14 C15 -90.7(7) . . . . ?
N4 C14 C15 C16 -2.7(11) . . . . ?
C13 C14 C15 C16 -179.2(7) . . . . ?
C14 C15 C16 C17 1.3(14) . . . . ?
C15 C16 C17 C18 0.4(18) . . . . ?
C14 N4 C18 C17 -0.2(15) . . . . ?
C16 C17 C18 N4 -1.0(19) . . . . ?
C28 N5 C22 C23 -85.0(6) . . . . ?
C34 N5 C22 C23 156.1(5) . . . . ?
Re2 N5 C22 C23 34.6(6) . . . . ?
C27 N6 C23 C24 -1.8(9) . . . . ?
Re2 N6 C23 C24 -175.4(5) . . . . ?
C27 N6 C23 C22 -176.5(5) . . . . ?
Re2 N6 C23 C22 9.9(6) . . . . ?
N5 C22 C23 N6 -30.7(7) . . . . ?
N5 C22 C23 C24 154.5(6) . . . . ?
N6 C23 C24 C25 -0.7(10) . . . . ?
C22 C23 C24 C25 173.7(6) . . . . ?
C23 C24 C25 C26 2.5(11) . . . . ?
C24 C25 C26 C27 -1.7(12) . . . . ?
C23 N6 C27 C26 2.6(9) . . . . ?
Re2 N6 C27 C26 175.6(5) . . . . ?
C25 C26 C27 N6 -0.9(11) . . . . ?
C22 N5 C28 C29 90.5(6) . . . . ?
C34 N5 C28 C29 -151.4(5) . . . . ?
Re2 N5 C28 C29 -28.6(6) . . . . ?
C33 N7 C29 C30 0.9(8) . . . . ?
Re2 N7 C29 C30 173.9(4) . . . . ?
C33 N7 C29 C28 175.8(5) . . . . ?
Re2 N7 C29 C28 -11.2(6) . . . . ?
N5 C28 C29 N7 27.3(7) . . . . ?
N5 C28 C29 C30 -157.8(5) . . . . ?
N7 C29 C30 C31 0.7(9) . . . . ?
C28 C29 C30 C31 -174.0(6) . . . . ?
C29 C30 C31 C32 -1.6(10) . . . . ?
C30 C31 C32 C33 0.9(10) . . . . ?
C31 C32 C33 N7 0.7(10) . . . . ?
C29 N7 C33 C32 -1.6(9) . . . . ?
Re2 N7 C33 C32 -174.0(5) . . . . ?
C22 N5 C34 C35 55.5(6) . . . . ?
C28 N5 C34 C35 -65.3(6) . . . . ?
Re2 N5 C34 C35 174.2(4) . . . . ?
C39 N8 C35 C36 0.4(10) . . . . ?
C39 N8 C35 C34 -177.1(6) . . . . ?
N5 C34 C35 N8 -90.9(6) . . . . ?
N5 C34 C35 C36 91.6(7) . . . . ?
N8 C35 C36 C37 -0.6(10) . . . . ?
C34 C35 C36 C37 176.7(5) . . . . ?
C35 C36 C37 C38 0.4(10) . . . . ?
C36 C37 C38 C39 -0.1(11) . . . . ?
C35 N8 C39 C38 0.0(11) . . . . ?
C37 C38 C39 N8 -0.2(13) . . . . ?
O9 S1 C43 F1 63.7(13) . . . . ?
O7 S1 C43 F1 -177.0(11) . . . . ?
O8 S1 C43 F1 -58.8(12) . . . . ?
O9 S1 C43 F2 -174.1(11) . . . . ?
O7 S1 C43 F2 -54.9(12) . . . . ?
O8 S1 C43 F2 63.3(12) . . . . ?
O9 S1 C43 F3 -60.4(12) . . . . ?
O7 S1 C43 F3 58.9(11) . . . . ?
O8 S1 C43 F3 177.0(9) . . . . ?
O12 S2 C44 F4 -175.7(10) . . . . ?
O10 S2 C44 F4 66.0(11) . . . . ?
O11 S2 C44 F4 -53.2(12) . . . . ?
O12 S2 C44 F5 65.4(11) . . . . ?
O10 S2 C44 F5 -52.8(10) . . . . ?
O11 S2 C44 F5 -172.1(9) . . . . ?
O12 S2 C44 F6 -52.8(10) . . . . ?
O10 S2 C44 F6 -171.0(9) . . . . ?
O11 S2 C44 F6 69.7(9) . . . . ?

_refine_diff_density_max         0.565
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.097

