# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_SCD17_197_P-1_sq
_database_code_depnum_ccdc_archive 'CCDC 1981223'
loop_
_audit_author_name
_audit_author_address
'Andres Vega'
;Universidad Andres Vega
Chile
;
_audit_update_record             
;
2020-06-11 deposited with the CCDC.	2020-07-07 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         'C36 H24 N6 O6 Re2 S, 2(C F3 O3 S) [+ solvent]'
_chemical_formula_sum            'C38 H24 F6 N6 O12 Re2 S3 [+ solvent]'
_chemical_formula_weight         1339.23

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      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                   10.865(4)
_cell_length_b                   14.038(5)
_cell_length_c                   16.021(6)
_cell_angle_alpha                82.680(6)
_cell_angle_beta                 72.674(6)
_cell_angle_gamma                89.860(7)
_cell_volume                     2312.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.28

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 277 60 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_F_000             1284.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.455
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   'SADABS, Bruker'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18110
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.463
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9075
_reflns_number_gt                7515
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+5.0574P] 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         9075
_refine_ls_number_parameters     676
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.021
_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 0.62503(2) 0.36024(2) 0.27087(2) 0.04406(8) Uani 1 1 d . . . . .
Re2 Re -0.24505(2) 0.00729(2) 0.80543(2) 0.04413(8) Uani 1 1 d . . . . .
S1 S 0.40623(17) 0.03636(15) 0.63876(13) 0.0634(5) Uani 1 1 d . . . . .
O31 O 0.5060(5) 0.2301(4) 0.1731(4) 0.0763(16) Uani 1 1 d . . . . .
O32 O 0.8671(4) 0.2443(4) 0.2061(3) 0.0551(11) Uani 1 1 d . . . . .
O33 O 0.7290(6) 0.4943(5) 0.0963(4) 0.0912(19) Uani 1 1 d . . . . .
O34 O -0.5359(5) -0.0134(5) 0.9006(4) 0.0795(17) Uani 1 1 d . . . . .
O35 O -0.2967(5) -0.0377(4) 0.6357(3) 0.0653(13) Uani 1 1 d . . . . .
O36 O -0.2889(7) 0.2176(5) 0.7437(4) 0.096(2) Uani 1 1 d . . . . .
N1 N 0.6823(5) 0.4592(4) 0.3490(3) 0.0467(12) Uani 1 1 d . . . . .
N2 N 0.4586(5) 0.4495(4) 0.3142(3) 0.0446(11) Uani 1 1 d . . . . .
N3 N -0.2018(5) 0.0268(4) 0.9269(3) 0.0452(12) Uani 1 1 d . . . . .
N4 N -0.2059(5) -0.1350(4) 0.8594(3) 0.0466(12) Uani 1 1 d . . . . .
N5 N 0.5481(5) 0.2643(4) 0.3965(3) 0.0438(11) Uani 1 1 d . . . . .
N6 N -0.0346(5) 0.0219(4) 0.7426(3) 0.0424(11) Uani 1 1 d . . . . .
C1 C 0.7954(6) 0.4584(5) 0.3679(4) 0.0498(15) Uani 1 1 d . . . . .
H1 H 0.8530 0.4109 0.3489 0.060 Uiso 1 1 calc R U . . .
C2 C 0.8288(7) 0.5249(5) 0.4138(5) 0.0539(16) Uani 1 1 d . . . . .
H2 H 0.9072 0.5218 0.4261 0.065 Uiso 1 1 calc R U . . .
C3 C 0.7452(7) 0.5961(5) 0.4416(5) 0.0573(17) Uani 1 1 d . . . . .
H3 H 0.7671 0.6428 0.4715 0.069 Uiso 1 1 calc R U . . .
C4 C 0.6274(7) 0.5969(5) 0.4241(5) 0.0538(16) Uani 1 1 d . . . . .
H4 H 0.5689 0.6439 0.4430 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5973(6) 0.5273(5) 0.3783(4) 0.0489(15) Uani 1 1 d . . . . .
C6 C 0.4745(6) 0.5233(5) 0.3584(4) 0.0489(14) Uani 1 1 d . . . . .
C7 C 0.3771(6) 0.5877(5) 0.3813(5) 0.0565(17) Uani 1 1 d . . . . .
H7 H 0.3882 0.6385 0.4106 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2641(7) 0.5771(5) 0.3608(5) 0.0589(18) Uani 1 1 d . . . . .
H8 H 0.1980 0.6195 0.3774 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2501(6) 0.5029(5) 0.3155(5) 0.0556(17) Uani 1 1 d . . . . .
H9 H 0.1755 0.4954 0.2994 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3481(6) 0.4403(5) 0.2944(4) 0.0512(15) Uani 1 1 d . . . . .
H10 H 0.3375 0.3893 0.2651 0.061 Uiso 1 1 calc R U . . .
C11 C -0.2030(6) 0.1121(5) 0.9575(4) 0.0505(15) Uani 1 1 d . . . . .
H11 H -0.2200 0.1671 0.9244 0.061 Uiso 1 1 calc R U . . .
C12 C -0.1796(6) 0.1203(5) 1.0365(4) 0.0532(16) Uani 1 1 d . . . . .
H12 H -0.1800 0.1800 1.0559 0.064 Uiso 1 1 calc R U . . .
C13 C -0.1559(7) 0.0398(5) 1.0854(4) 0.0531(16) Uani 1 1 d . . . . .
H13 H -0.1401 0.0441 1.1387 0.064 Uiso 1 1 calc R U . . .
C14 C -0.1554(7) -0.0483(5) 1.0557(4) 0.0549(16) Uani 1 1 d . . . . .
H14 H -0.1406 -0.1037 1.0892 0.066 Uiso 1 1 calc R U . . .
C15 C -0.1772(6) -0.0534(5) 0.9754(4) 0.0461(14) Uani 1 1 d . . . . .
C16 C -0.1761(6) -0.1430(5) 0.9364(4) 0.0483(14) Uani 1 1 d . . . . .
C17 C -0.1461(7) -0.2318(5) 0.9753(5) 0.0572(17) Uani 1 1 d . . . . .
H17 H -0.1255 -0.2363 1.0280 0.069 Uiso 1 1 calc R U . . .
C18 C -0.1474(8) -0.3125(5) 0.9340(5) 0.0646(19) Uani 1 1 d . . . . .
H18 H -0.1292 -0.3723 0.9590 0.077 Uiso 1 1 calc R U . . .
C19 C -0.1762(7) -0.3030(5) 0.8552(5) 0.0588(18) Uani 1 1 d . . . . .
H19 H -0.1763 -0.3565 0.8264 0.071 Uiso 1 1 calc R U . . .
C20 C -0.2047(6) -0.2149(5) 0.8194(5) 0.0532(16) Uani 1 1 d . . . . .
H20 H -0.2237 -0.2096 0.7661 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6230(6) 0.2318(5) 0.4477(4) 0.0469(14) Uani 1 1 d . . . . .
H21 H 0.7080 0.2553 0.4318 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5786(6) 0.1658(5) 0.5220(4) 0.0480(14) Uani 1 1 d . . . . .
H22 H 0.6333 0.1457 0.5552 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4522(6) 0.1288(5) 0.5478(4) 0.0474(14) Uani 1 1 d . . . . .
C24 C 0.3749(6) 0.1626(4) 0.4970(4) 0.0450(14) Uani 1 1 d . . . . .
H24 H 0.2893 0.1408 0.5122 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4259(6) 0.2291(4) 0.4232(4) 0.0437(13) Uani 1 1 d . . . . .
H25 H 0.3721 0.2510 0.3899 0.052 Uiso 1 1 calc R U . . .
C26 C 0.0339(6) 0.0988(4) 0.7487(4) 0.0458(14) Uani 1 1 d . . . . .
H26 H -0.0107 0.1475 0.7779 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1680(6) 0.1104(5) 0.7139(4) 0.0501(15) Uani 1 1 d . . . . .
H27 H 0.2112 0.1655 0.7189 0.060 Uiso 1 1 calc R U . . .
C28 C 0.2345(6) 0.0367(5) 0.6718(4) 0.0510(15) Uani 1 1 d . . . . .
C29 C 0.1648(6) -0.0423(5) 0.6632(4) 0.0523(16) Uani 1 1 d . . . . .
H29 H 0.2068 -0.0916 0.6337 0.063 Uiso 1 1 calc R U . . .
C30 C 0.0325(6) -0.0466(5) 0.6990(4) 0.0494(15) Uani 1 1 d . . . . .
H30 H -0.0130 -0.0999 0.6928 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5519(6) 0.2770(5) 0.2102(5) 0.0551(16) Uani 1 1 d . . . . .
C32 C 0.7781(6) 0.2887(5) 0.2336(4) 0.0486(15) Uani 1 1 d . . . . .
C33 C 0.6899(7) 0.4457(5) 0.1623(5) 0.0601(18) Uani 1 1 d . . . . .
C34 C -0.4272(7) -0.0061(6) 0.8649(5) 0.0573(17) Uani 1 1 d . . . . .
C35 C -0.2759(6) -0.0227(5) 0.6993(4) 0.0505(15) Uani 1 1 d . . . . .
C36 C -0.2719(7) 0.1388(5) 0.7669(4) 0.0573(17) Uani 1 1 d . . . . .
S2 S 0.03030(15) 0.27294(11) 0.42295(10) 0.0448(3) Uani 1 1 d . . . . .
O3 O -0.0557(4) 0.2528(3) 0.3733(3) 0.0520(11) Uani 1 1 d . . . . .
O1 O 0.1625(4) 0.2498(4) 0.3833(3) 0.0629(13) Uani 1 1 d . . . . .
O2 O 0.0137(5) 0.3624(4) 0.4581(4) 0.0653(13) Uani 1 1 d . . . . .
F1 F 0.0441(5) 0.1965(4) 0.5765(3) 0.0874(16) Uani 1 1 d . . . . .
F2 F -0.0084(6) 0.0965(3) 0.5015(4) 0.1029(19) Uani 1 1 d . . . . .
F3 F -0.1463(4) 0.1946(4) 0.5636(3) 0.0778(13) Uani 1 1 d . . . . .
C37 C -0.0214(8) 0.1854(6) 0.5203(5) 0.0603(18) Uani 1 1 d . . . . .
S3 S -0.0404(9) 0.3607(5) 0.8335(5) 0.1030(14) Uani 0.4 1 d D U P A 2
O5 O -0.0151(19) 0.4440(10) 0.7689(10) 0.1041(15) Uani 0.4 1 d D U P A 2
O4 O -0.1350(15) 0.3125(11) 0.8067(10) 0.1041(15) Uani 0.4 1 d D U P A 2
O6 O 0.016(2) 0.2774(11) 0.8656(15) 0.1038(15) Uani 0.4 1 d D U P A 2
F4 F -0.2123(15) 0.3343(9) 0.9920(9) 0.1035(14) Uani 0.4 1 d D U P A 2
F8 F -0.0179(12) 0.4555(10) 0.9349(9) 0.1034(14) Uani 0.4 1 d D U P A 2
C38 C -0.1190(12) 0.3968(10) 0.9305(13) 0.1038(15) Uani 0.4 1 d D U P A 2
F5 F -0.1973(12) 0.4657(8) 0.9035(9) 0.1033(14) Uani 0.4 1 d D U P A 2
C1_2 C -0.0615(11) 0.4092(8) 0.8822(7) 0.0871(10) Uani 0.6 1 d D U P B 1
F1_2 F -0.0523(9) 0.5017(6) 0.8411(6) 0.0905(9) Uani 0.6 1 d D U P B 1
F2_2 F -0.0366(10) 0.4146(7) 0.9641(6) 0.0902(9) Uani 0.6 1 d D U P B 1
F3_2 F -0.1883(9) 0.3723(6) 0.9144(6) 0.0905(9) Uani 0.6 1 d D U P B 1
S1_2 S 0.0437(5) 0.3406(3) 0.8128(3) 0.0875(8) Uani 0.6 1 d D U P B 1
O1_2 O -0.0134(11) 0.3450(7) 0.7414(6) 0.0868(10) Uani 0.6 1 d D U P B 1
O2_2 O 0.1681(9) 0.3879(7) 0.7923(6) 0.0872(10) Uani 0.6 1 d D U P B 1
O3_2 O 0.0324(14) 0.2515(7) 0.8674(9) 0.0868(10) Uani 0.6 1 d D U P B 1


_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 C32 1.919(7) . ?
Re1 C33 1.925(7) . ?
Re1 C31 1.923(7) . ?
Re1 N2 2.188(5) . ?
Re1 N1 2.190(5) . ?
Re1 N5 2.208(5) . ?
Re2 C35 1.925(7) . ?
Re2 C36 1.921(7) . ?
Re2 C34 1.921(7) . ?
Re2 N4 2.166(5) . ?
Re2 N3 2.183(5) . ?
Re2 N6 2.205(5) . ?
S1 C23 1.773(7) . ?
S1 C28 1.782(6) . ?
O31 C31 1.146(8) . ?
O32 C32 1.154(8) . ?
O33 C33 1.146(8) . ?
O34 C34 1.148(8) . ?
O35 C35 1.152(8) . ?
O36 C36 1.153(9) . ?
N1 C1 1.350(8) . ?
N1 C5 1.356(8) . ?
N2 C10 1.340(8) . ?
N2 C6 1.366(8) . ?
N3 C15 1.356(8) . ?
N3 C11 1.350(8) . ?
N4 C16 1.357(8) . ?
N4 C20 1.359(8) . ?
N5 C25 1.342(7) . ?
N5 C21 1.358(8) . ?
N6 C30 1.345(8) . ?
N6 C26 1.342(8) . ?
C1 C2 1.371(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.464(9) . ?
C6 C7 1.386(9) . ?
C7 C8 1.374(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.381(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.473(9) . ?
C16 C17 1.403(10) . ?
C17 C18 1.386(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.374(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(9) . ?
C24 C25 1.382(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.397(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(10) . ?
C29 C30 1.379(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
S2 O2 1.430(5) . ?
S2 O1 1.442(5) . ?
S2 O3 1.444(5) . ?
S2 C37 1.802(7) . ?
F1 C37 1.326(8) . ?
F2 C37 1.319(9) . ?
F3 C37 1.342(9) . ?
S3 O5 1.427(9) . ?
S3 O6 1.427(9) . ?
S3 O4 1.428(9) . ?
S3 C38 1.68(2) . ?
F4 C38 1.399(10) . ?
F8 C38 1.399(10) . ?
C38 F5 1.399(10) . ?
C1_2 F1_2 1.369(10) . ?
C1_2 F3_2 1.394(10) . ?
C1_2 F2_2 1.427(10) . ?
C1_2 S1_2 1.726(12) . ?
S1_2 O3_2 1.416(9) . ?
S1_2 O2_2 1.435(9) . ?
S1_2 O1_2 1.449(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
C32 Re1 C33 87.6(3) . . ?
C32 Re1 C31 85.3(3) . . ?
C33 Re1 C31 89.3(3) . . ?
C32 Re1 N2 176.2(2) . . ?
C33 Re1 N2 90.9(3) . . ?
C31 Re1 N2 98.2(2) . . ?
C32 Re1 N1 101.8(2) . . ?
C33 Re1 N1 93.3(3) . . ?
C31 Re1 N1 172.5(2) . . ?
N2 Re1 N1 74.8(2) . . ?
C32 Re1 N5 93.4(2) . . ?
C33 Re1 N5 178.9(3) . . ?
C31 Re1 N5 91.1(3) . . ?
N2 Re1 N5 88.01(18) . . ?
N1 Re1 N5 86.15(19) . . ?
C35 Re2 C36 86.7(3) . . ?
C35 Re2 C34 89.7(3) . . ?
C36 Re2 C34 87.6(3) . . ?
C35 Re2 N4 99.5(3) . . ?
C36 Re2 N4 173.6(3) . . ?
C34 Re2 N4 93.9(3) . . ?
C35 Re2 N3 174.1(2) . . ?
C36 Re2 N3 98.9(3) . . ?
C34 Re2 N3 92.1(2) . . ?
N4 Re2 N3 74.8(2) . . ?
C35 Re2 N6 92.6(2) . . ?
C36 Re2 N6 93.3(2) . . ?
C34 Re2 N6 177.6(2) . . ?
N4 Re2 N6 84.95(18) . . ?
N3 Re2 N6 85.54(18) . . ?
C23 S1 C28 103.3(3) . . ?
C1 N1 C5 118.6(6) . . ?
C1 N1 Re1 125.1(5) . . ?
C5 N1 Re1 116.3(4) . . ?
C10 N2 C6 119.2(6) . . ?
C10 N2 Re1 124.2(5) . . ?
C6 N2 Re1 116.5(4) . . ?
C15 N3 C11 118.9(6) . . ?
C15 N3 Re2 116.9(4) . . ?
C11 N3 Re2 124.1(4) . . ?
C16 N4 C20 118.7(6) . . ?
C16 N4 Re2 117.2(4) . . ?
C20 N4 Re2 124.1(4) . . ?
C25 N5 C21 116.1(5) . . ?
C25 N5 Re1 121.3(4) . . ?
C21 N5 Re1 122.4(4) . . ?
C30 N6 C26 116.5(5) . . ?
C30 N6 Re2 122.1(4) . . ?
C26 N6 Re2 121.3(4) . . ?
N1 C1 C2 122.6(6) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 N1 120.9(6) . . ?
C4 C5 C6 122.6(6) . . ?
N1 C5 C6 116.5(6) . . ?
N2 C6 C7 119.7(6) . . ?
N2 C6 C5 115.6(6) . . ?
C7 C6 C5 124.8(6) . . ?
C6 C7 C8 120.5(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 119.2(7) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 118.7(7) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 122.8(7) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N3 C11 C12 122.0(6) . . ?
N3 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 119.0(6) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 119.9(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.4(7) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 120.7(6) . . ?
N3 C15 C16 115.2(6) . . ?
C14 C15 C16 124.0(6) . . ?
N4 C16 C17 121.3(6) . . ?
N4 C16 C15 115.8(6) . . ?
C17 C16 C15 122.9(6) . . ?
C16 C17 C18 118.9(7) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 119.1(7) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 120.0(7) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 N4 122.0(7) . . ?
C19 C20 H20 119.0 . . ?
N4 C20 H20 119.0 . . ?
N5 C21 C22 122.7(6) . . ?
N5 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 117.2(6) . . ?
C22 C23 S1 117.7(5) . . ?
C24 C23 S1 125.0(5) . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N5 C25 C24 124.3(6) . . ?
N5 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
N6 C26 C27 124.2(6) . . ?
N6 C26 H26 117.9 . . ?
C27 C26 H26 117.9 . . ?
C28 C27 C26 117.7(6) . . ?
C28 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
C27 C28 C29 118.8(6) . . ?
C27 C28 S1 121.3(5) . . ?
C29 C28 S1 119.6(5) . . ?
C30 C29 C28 119.1(6) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
N6 C30 C29 123.7(6) . . ?
N6 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
O31 C31 Re1 177.6(7) . . ?
O32 C32 Re1 175.0(6) . . ?
O33 C33 Re1 178.0(7) . . ?
O34 C34 Re2 179.4(7) . . ?
O35 C35 Re2 177.6(6) . . ?
O36 C36 Re2 179.5(8) . . ?
O2 S2 O1 114.9(3) . . ?
O2 S2 O3 115.8(3) . . ?
O1 S2 O3 114.2(3) . . ?
O2 S2 C37 103.0(3) . . ?
O1 S2 C37 103.2(3) . . ?
O3 S2 C37 103.3(3) . . ?
F2 C37 F1 108.0(7) . . ?
F2 C37 F3 107.1(7) . . ?
F1 C37 F3 106.7(6) . . ?
F2 C37 S2 112.3(5) . . ?
F1 C37 S2 111.6(5) . . ?
F3 C37 S2 110.9(5) . . ?
O5 S3 O6 143.8(14) . . ?
O5 S3 O4 99.2(10) . . ?
O6 S3 O4 97.8(12) . . ?
O5 S3 C38 106.9(10) . . ?
O6 S3 C38 98.6(11) . . ?
O4 S3 C38 106.0(10) . . ?
F5 C38 F8 100.7(9) . . ?
F5 C38 F4 100.7(9) . . ?
F8 C38 F4 134.6(17) . . ?
F5 C38 S3 100.3(13) . . ?
F8 C38 S3 96.1(11) . . ?
F4 C38 S3 118.6(14) . . ?
F1_2 C1_2 F3_2 112.8(10) . . ?
F1_2 C1_2 F2_2 106.1(9) . . ?
F3_2 C1_2 F2_2 99.1(8) . . ?
F1_2 C1_2 S1_2 108.8(8) . . ?
F3_2 C1_2 S1_2 114.7(8) . . ?
F2_2 C1_2 S1_2 115.0(8) . . ?
O3_2 S1_2 O2_2 113.1(8) . . ?
O3_2 S1_2 O1_2 116.9(7) . . ?
O2_2 S1_2 O1_2 116.4(6) . . ?
O3_2 S1_2 C1_2 101.7(7) . . ?
O2_2 S1_2 C1_2 105.4(6) . . ?
O1_2 S1_2 C1_2 100.5(6) . . ?

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
C5 N1 C1 C2 -1.4(9) . . . . ?
Re1 N1 C1 C2 177.0(5) . . . . ?
N1 C1 C2 C3 -0.6(10) . . . . ?
C1 C2 C3 C4 1.7(10) . . . . ?
C2 C3 C4 C5 -0.9(11) . . . . ?
C3 C4 C5 N1 -1.0(10) . . . . ?
C3 C4 C5 C6 179.3(6) . . . . ?
C1 N1 C5 C4 2.2(9) . . . . ?
Re1 N1 C5 C4 -176.3(5) . . . . ?
C1 N1 C5 C6 -178.2(6) . . . . ?
Re1 N1 C5 C6 3.3(7) . . . . ?
C10 N2 C6 C7 -0.6(9) . . . . ?
Re1 N2 C6 C7 174.6(5) . . . . ?
C10 N2 C6 C5 179.3(5) . . . . ?
Re1 N2 C6 C5 -5.6(7) . . . . ?
C4 C5 C6 N2 -178.9(6) . . . . ?
N1 C5 C6 N2 1.5(8) . . . . ?
C4 C5 C6 C7 1.0(10) . . . . ?
N1 C5 C6 C7 -178.6(6) . . . . ?
N2 C6 C7 C8 0.9(10) . . . . ?
C5 C6 C7 C8 -179.0(6) . . . . ?
C6 C7 C8 C9 -1.5(11) . . . . ?
C7 C8 C9 C10 1.9(10) . . . . ?
C6 N2 C10 C9 1.0(9) . . . . ?
Re1 N2 C10 C9 -173.8(5) . . . . ?
C8 C9 C10 N2 -1.7(10) . . . . ?
C15 N3 C11 C12 0.2(9) . . . . ?
Re2 N3 C11 C12 177.5(5) . . . . ?
N3 C11 C12 C13 -0.7(10) . . . . ?
C11 C12 C13 C14 0.1(10) . . . . ?
C12 C13 C14 C15 1.0(10) . . . . ?
C11 N3 C15 C14 0.9(9) . . . . ?
Re2 N3 C15 C14 -176.6(5) . . . . ?
C11 N3 C15 C16 -179.2(5) . . . . ?
Re2 N3 C15 C16 3.2(7) . . . . ?
C13 C14 C15 N3 -1.5(10) . . . . ?
C13 C14 C15 C16 178.7(6) . . . . ?
C20 N4 C16 C17 -0.8(9) . . . . ?
Re2 N4 C16 C17 -178.3(5) . . . . ?
C20 N4 C16 C15 179.0(5) . . . . ?
Re2 N4 C16 C15 1.4(7) . . . . ?
N3 C15 C16 N4 -3.0(8) . . . . ?
C14 C15 C16 N4 176.8(6) . . . . ?
N3 C15 C16 C17 176.7(6) . . . . ?
C14 C15 C16 C17 -3.4(10) . . . . ?
N4 C16 C17 C18 -0.2(10) . . . . ?
C15 C16 C17 C18 -180.0(6) . . . . ?
C16 C17 C18 C19 1.1(11) . . . . ?
C17 C18 C19 C20 -0.9(12) . . . . ?
C18 C19 C20 N4 -0.1(11) . . . . ?
C16 N4 C20 C19 1.0(10) . . . . ?
Re2 N4 C20 C19 178.4(5) . . . . ?
C25 N5 C21 C22 1.0(9) . . . . ?
Re1 N5 C21 C22 -174.4(5) . . . . ?
N5 C21 C22 C23 0.1(10) . . . . ?
C21 C22 C23 C24 -1.2(9) . . . . ?
C21 C22 C23 S1 174.6(5) . . . . ?
C28 S1 C23 C22 162.2(5) . . . . ?
C28 S1 C23 C24 -22.3(7) . . . . ?
C22 C23 C24 C25 1.1(9) . . . . ?
S1 C23 C24 C25 -174.4(5) . . . . ?
C21 N5 C25 C24 -1.1(9) . . . . ?
Re1 N5 C25 C24 174.3(5) . . . . ?
C23 C24 C25 N5 0.0(9) . . . . ?
C30 N6 C26 C27 -0.8(9) . . . . ?
Re2 N6 C26 C27 176.9(5) . . . . ?
N6 C26 C27 C28 -1.2(10) . . . . ?
C26 C27 C28 C29 2.5(9) . . . . ?
C26 C27 C28 S1 -171.2(5) . . . . ?
C23 S1 C28 C27 -72.2(6) . . . . ?
C23 S1 C28 C29 114.1(6) . . . . ?
C27 C28 C29 C30 -2.0(9) . . . . ?
S1 C28 C29 C30 171.9(5) . . . . ?
C26 N6 C30 C29 1.4(9) . . . . ?
Re2 N6 C30 C29 -176.3(5) . . . . ?
C28 C29 C30 N6 -0.1(10) . . . . ?
O2 S2 C37 F2 -177.6(6) . . . . ?
O1 S2 C37 F2 -57.6(6) . . . . ?
O3 S2 C37 F2 61.6(6) . . . . ?
O2 S2 C37 F1 -56.0(6) . . . . ?
O1 S2 C37 F1 63.9(6) . . . . ?
O3 S2 C37 F1 -176.9(5) . . . . ?
O2 S2 C37 F3 62.7(6) . . . . ?
O1 S2 C37 F3 -177.4(5) . . . . ?
O3 S2 C37 F3 -58.2(6) . . . . ?
O5 S3 C38 F5 37.9(11) . . . . ?
O6 S3 C38 F5 -167.9(11) . . . . ?
O4 S3 C38 F5 -67.2(9) . . . . ?
O5 S3 C38 F8 -64.2(12) . . . . ?
O6 S3 C38 F8 89.9(12) . . . . ?
O4 S3 C38 F8 -169.4(9) . . . . ?
O5 S3 C38 F4 146.2(13) . . . . ?
O6 S3 C38 F4 -59.6(15) . . . . ?
O4 S3 C38 F4 41.1(13) . . . . ?
F1_2 C1_2 S1_2 O3_2 174.4(9) . . . . ?
F3_2 C1_2 S1_2 O3_2 -58.3(10) . . . . ?
F2_2 C1_2 S1_2 O3_2 55.6(10) . . . . ?
F1_2 C1_2 S1_2 O2_2 56.2(9) . . . . ?
F3_2 C1_2 S1_2 O2_2 -176.5(8) . . . . ?
F2_2 C1_2 S1_2 O2_2 -62.6(9) . . . . ?
F1_2 C1_2 S1_2 O1_2 -65.1(9) . . . . ?
F3_2 C1_2 S1_2 O1_2 62.2(9) . . . . ?
F2_2 C1_2 S1_2 O1_2 176.2(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O3 0.93 2.46 3.309(8) 151.6 1_655
C2 H2 O2 0.93 2.58 3.187(9) 123.3 1_655
C20 H20 O1 0.93 2.43 3.243(9) 146.5 2_556
C21 H21 O3 0.93 2.46 3.336(8) 157.2 1_655
C22 H22 F3 0.93 2.54 3.286(8) 137.7 1_655
C25 H25 O1 0.93 2.31 3.118(8) 144.9 .
C30 H30 O3 0.93 2.53 3.235(8) 133.2 2_556

_refine_diff_density_max         2.188
_refine_diff_density_min         -2.332
_refine_diff_density_rms         0.116



