# 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_reskm35
_database_code_depnum_ccdc_archive 'CCDC 2044804'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Choroba'
;University of Silesia
Poland
;
_audit_update_record             
;
2020-11-27 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H18 Cl N4 O3 Re S2'
_chemical_formula_sum            'C32 H18 Cl N4 O3 Re S2'
_chemical_formula_weight         792.27
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Re Re -1.0185 7.2310 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5309(5)
_cell_length_b                   19.4727(7)
_cell_length_c                   14.6172(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.870(4)
_cell_angle_gamma                90
_cell_volume                     3140.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7203
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.0730
_cell_measurement_theta_min      3.7130
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.524
_exptl_absorpt_coefficient_mu    4.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13122
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.387
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  10.00   1.00   14.29    --  -11.54 -38.00  60.00   92
  2  ω    -28.00  61.00   1.00   14.29    --  -11.54  38.00-120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0334511000
_diffrn_orient_matrix_UB_12      -0.0223807000
_diffrn_orient_matrix_UB_13      0.0363980000
_diffrn_orient_matrix_UB_21      0.0056321000
_diffrn_orient_matrix_UB_22      0.0265510000
_diffrn_orient_matrix_UB_23      0.0342565000
_diffrn_orient_matrix_UB_31      -0.0546054000
_diffrn_orient_matrix_UB_32      -0.0109930000
_diffrn_orient_matrix_UB_33      0.0085154000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          'Blessing, Acta Cryst. A51 (1995) 33-38'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4651
_reflns_number_total             5538
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+0.3448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29),
  C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.98745(2) 0.98736(2) 0.20103(2) 0.03229(6) Uani 1 1 d . . . . .
Cl1 Cl 1.10568(10) 0.93222(6) 0.35264(7) 0.0531(3) Uani 1 1 d . . . . .
S1 S 0.89859(11) 1.13307(5) 0.41595(8) 0.0516(3) Uani 1 1 d . . . . .
S2 S 0.69757(11) 0.90579(6) 0.04372(8) 0.0537(3) Uani 1 1 d . . . . .
O1 O 0.9952(3) 0.85418(15) 0.0907(2) 0.0587(8) Uani 1 1 d . . . . .
O2 O 1.2156(3) 1.03568(19) 0.1547(2) 0.0700(10) Uani 1 1 d . . . . .
O3 O 0.8481(3) 1.05994(17) 0.0188(2) 0.0638(9) Uani 1 1 d . . . . .
N1 N 0.9732(3) 1.07377(15) 0.2891(2) 0.0356(7) Uani 1 1 d . . . . .
N2 N 0.8334(3) 0.96260(15) 0.2603(2) 0.0334(7) Uani 1 1 d . . . . .
N3 N 0.7456(3) 0.79813(18) 0.1521(2) 0.0467(8) Uani 1 1 d . . . . .
N4 N 0.4643(3) 0.83921(17) 0.6591(2) 0.0464(9) Uani 1 1 d . . . . .
C1 C 0.9921(3) 0.9043(2) 0.1318(3) 0.0410(9) Uani 1 1 d . . . . .
C2 C 1.1304(4) 1.0168(2) 0.1719(3) 0.0428(10) Uani 1 1 d . . . . .
C3 C 0.8969(4) 1.0333(2) 0.0867(3) 0.0398(9) Uani 1 1 d . . . . .
C4 C 1.0240(4) 1.1388(2) 0.3010(3) 0.0469(10) Uani 1 1 d . . . . .
H4 H 1.075517 1.154514 0.266938 0.056 Uiso 1 1 calc R U . . .
C5 C 0.9922(4) 1.1769(2) 0.3658(3) 0.0543(11) Uani 1 1 d . . . . .
H5 H 1.018039 1.221777 0.381549 0.065 Uiso 1 1 calc R U . . .
C6 C 0.9047(3) 1.06421(18) 0.3456(2) 0.0342(8) Uani 1 1 d . . . . .
C7 C 0.8346(3) 1.00168(18) 0.3378(3) 0.0344(9) Uani 1 1 d . . . . .
C8 C 0.7723(4) 0.98418(19) 0.4023(3) 0.0375(9) Uani 1 1 d . . . . .
H8 H 0.777187 1.012254 0.454720 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7028(3) 0.92520(19) 0.3891(3) 0.0369(9) Uani 1 1 d . . . . .
C10 C 0.6943(3) 0.88804(19) 0.3064(3) 0.0379(9) Uani 1 1 d . . . . .
H10 H 0.644632 0.849502 0.292652 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7588(3) 0.90756(18) 0.2440(2) 0.0347(8) Uani 1 1 d . . . . .
C12 C 0.7412(3) 0.8677(2) 0.1540(3) 0.0367(9) Uani 1 1 d . . . . .
C13 C 0.6888(4) 0.8285(2) -0.0078(3) 0.0542(11) Uani 1 1 d . . . . .
H13 H 0.667312 0.821093 -0.073475 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7164(4) 0.7797(2) 0.0571(3) 0.0545(12) Uani 1 1 d . . . . .
H14 H 0.716228 0.733841 0.039303 0.065 Uiso 1 1 calc R U . . .
C15 C 0.6385(3) 0.90436(19) 0.4584(3) 0.0371(9) Uani 1 1 d . . . . .
C16 C 0.6906(3) 0.91599(19) 0.5552(3) 0.0396(9) Uani 1 1 d . . . . .
H16 H 0.763732 0.939510 0.575831 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6349(4) 0.8930(2) 0.6212(3) 0.0430(10) Uani 1 1 d . . . . .
H17 H 0.673080 0.898638 0.686132 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5225(4) 0.8615(2) 0.5911(3) 0.0427(10) Uani 1 1 d . . . . .
C19 C 0.4679(4) 0.8527(2) 0.4946(3) 0.0577(12) Uani 1 1 d . . . . .
H19 H 0.391102 0.833161 0.473532 0.069 Uiso 1 1 calc R U . . .
C20 C 0.5266(4) 0.8728(2) 0.4293(3) 0.0546(12) Uani 1 1 d . . . . .
H20 H 0.490290 0.864858 0.364523 0.066 Uiso 1 1 calc R U . . .
C21 C 0.4481(3) 0.8782(2) 0.7346(3) 0.0395(9) Uani 1 1 d . . . . .
C22 C 0.4851(4) 0.9444(2) 0.7625(3) 0.0455(10) Uani 1 1 d . . . . .
H22 H 0.527213 0.970467 0.729348 0.055 Uiso 1 1 calc R U . . .
C23 C 0.4571(4) 0.9702(2) 0.8416(3) 0.0536(11) Uani 1 1 d . . . . .
H23 H 0.482097 1.014287 0.862870 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3925(4) 0.9317(2) 0.8896(3) 0.0549(12) Uani 1 1 d . . . . .
H24 H 0.375733 0.950230 0.943079 0.066 Uiso 1 1 calc R U . . .
C25 C 0.3532(4) 0.8678(2) 0.8605(3) 0.0509(11) Uani 1 1 d . . . . .
H25 H 0.307344 0.843210 0.892195 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3821(3) 0.8390(2) 0.7829(3) 0.0397(9) Uani 1 1 d . . . . .
C27 C 0.3586(3) 0.7732(2) 0.7362(3) 0.0408(9) Uani 1 1 d . . . . .
C28 C 0.2993(3) 0.7137(2) 0.7507(3) 0.0493(11) Uani 1 1 d . . . . .
H28 H 0.260353 0.712258 0.798162 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2987(4) 0.6574(2) 0.6947(4) 0.0594(12) Uani 1 1 d . . . . .
H29 H 0.259551 0.617537 0.704717 0.071 Uiso 1 1 calc R U . . .
C30 C 0.3559(4) 0.6589(2) 0.6231(4) 0.0621(13) Uani 1 1 d . . . . .
H30 H 0.355290 0.619726 0.586573 0.075 Uiso 1 1 calc R U . . .
C31 C 0.4130(4) 0.7166(2) 0.6052(3) 0.0588(12) Uani 1 1 d . . . . .
H31 H 0.451350 0.717088 0.557296 0.071 Uiso 1 1 calc R U . . .
C32 C 0.4121(3) 0.7745(2) 0.6605(3) 0.0448(10) 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 Cl1 2.4836(10) . ?
Re1 N1 2.153(3) . ?
Re1 N2 2.243(3) . ?
Re1 C1 1.916(4) . ?
Re1 C2 1.906(4) . ?
Re1 C3 1.916(4) . ?
S1 C5 1.700(4) . ?
S1 C6 1.703(4) . ?
S2 C12 1.711(4) . ?
S2 C13 1.673(4) . ?
O1 C1 1.153(4) . ?
O2 C2 1.143(5) . ?
O3 C3 1.116(5) . ?
N1 C4 1.385(5) . ?
N1 C6 1.312(4) . ?
N2 C7 1.362(4) . ?
N2 C11 1.352(4) . ?
N3 C12 1.357(5) . ?
N3 C14 1.379(5) . ?
N4 C18 1.420(4) . ?
N4 C21 1.396(5) . ?
N4 C32 1.399(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.336(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.447(5) . ?
C7 C8 1.383(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(5) . ?
C9 C10 1.387(5) . ?
C9 C15 1.476(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(5) . ?
C11 C12 1.489(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.316(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(5) . ?
C15 C20 1.380(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(5) . ?
C18 C19 1.378(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(5) . ?
C21 C26 1.404(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.351(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(5) . ?
C26 C27 1.438(5) . ?
C27 C28 1.393(5) . ?
C27 C32 1.416(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.367(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.365(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 Cl1 85.53(8) . . ?
N1 Re1 N2 74.37(11) . . ?
N2 Re1 Cl1 81.57(8) . . ?
C1 Re1 Cl1 90.83(12) . . ?
C1 Re1 N1 173.48(13) . . ?
C1 Re1 N2 99.76(13) . . ?
C1 Re1 C3 91.43(16) . . ?
C2 Re1 Cl1 92.47(12) . . ?
C2 Re1 N1 96.85(14) . . ?
C2 Re1 N2 169.67(13) . . ?
C2 Re1 C1 88.70(16) . . ?
C2 Re1 C3 87.24(16) . . ?
C3 Re1 Cl1 177.72(12) . . ?
C3 Re1 N1 92.26(14) . . ?
C3 Re1 N2 98.38(13) . . ?
C5 S1 C6 89.58(19) . . ?
C13 S2 C12 89.9(2) . . ?
C4 N1 Re1 133.4(2) . . ?
C6 N1 Re1 115.5(2) . . ?
C6 N1 C4 111.1(3) . . ?
C7 N2 Re1 112.6(2) . . ?
C11 N2 Re1 129.6(2) . . ?
C11 N2 C7 116.3(3) . . ?
C12 N3 C14 106.3(3) . . ?
C21 N4 C18 125.9(3) . . ?
C21 N4 C32 108.8(3) . . ?
C32 N4 C18 125.4(3) . . ?
O1 C1 Re1 179.5(4) . . ?
O2 C2 Re1 178.8(4) . . ?
O3 C3 Re1 177.3(3) . . ?
N1 C4 H4 123.1 . . ?
C5 C4 N1 113.8(3) . . ?
C5 C4 H4 123.1 . . ?
S1 C5 H5 124.3 . . ?
C4 C5 S1 111.5(3) . . ?
C4 C5 H5 124.3 . . ?
N1 C6 S1 114.0(3) . . ?
N1 C6 C7 119.6(3) . . ?
C7 C6 S1 126.2(3) . . ?
N2 C7 C6 114.0(3) . . ?
N2 C7 C8 123.2(3) . . ?
C8 C7 C6 122.8(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 116.5(3) . . ?
C8 C9 C15 121.3(3) . . ?
C10 C9 C15 122.1(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
N2 C11 C10 122.4(3) . . ?
N2 C11 C12 119.0(3) . . ?
C10 C11 C12 118.5(3) . . ?
N3 C12 S2 114.6(3) . . ?
N3 C12 C11 122.8(3) . . ?
C11 C12 S2 122.3(3) . . ?
S2 C13 H13 124.6 . . ?
C14 C13 S2 110.8(3) . . ?
C14 C13 H13 124.6 . . ?
N3 C14 H14 120.8 . . ?
C13 C14 N3 118.4(4) . . ?
C13 C14 H14 120.8 . . ?
C16 C15 C9 120.0(3) . . ?
C20 C15 C9 121.5(3) . . ?
C20 C15 C16 118.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 N4 120.2(3) . . ?
C19 C18 N4 120.7(3) . . ?
C19 C18 C17 119.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.1(4) . . ?
C19 C20 H20 119.5 . . ?
N4 C21 C26 108.5(3) . . ?
C22 C21 N4 129.7(3) . . ?
C22 C21 C26 121.7(4) . . ?
C21 C22 H22 121.3 . . ?
C21 C22 C23 117.3(4) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C27 107.5(3) . . ?
C25 C26 C21 118.9(4) . . ?
C25 C26 C27 133.6(4) . . ?
C28 C27 C26 134.6(4) . . ?
C28 C27 C32 118.5(4) . . ?
C32 C27 C26 106.9(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.5(4) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.1(4) . . ?
C32 C31 H31 121.0 . . ?
N4 C32 C27 108.3(3) . . ?
C31 C32 N4 130.3(3) . . ?
C31 C32 C27 121.3(4) . . ?

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
Re1 N1 C4 C5 -178.7(3) . . . . ?
Re1 N1 C6 S1 178.58(16) . . . . ?
Re1 N1 C6 C7 -6.9(4) . . . . ?
Re1 N2 C7 C6 20.1(4) . . . . ?
Re1 N2 C7 C8 -161.4(3) . . . . ?
Re1 N2 C11 C10 159.0(3) . . . . ?
Re1 N2 C11 C12 -23.4(5) . . . . ?
S1 C6 C7 N2 164.3(3) . . . . ?
S1 C6 C7 C8 -14.3(6) . . . . ?
S2 C13 C14 N3 0.6(5) . . . . ?
N1 C4 C5 S1 0.6(5) . . . . ?
N1 C6 C7 N2 -9.5(5) . . . . ?
N1 C6 C7 C8 171.9(4) . . . . ?
N2 C7 C8 C9 -1.1(6) . . . . ?
N2 C11 C12 S2 -53.7(5) . . . . ?
N2 C11 C12 N3 133.7(4) . . . . ?
N4 C18 C19 C20 -178.1(4) . . . . ?
N4 C21 C22 C23 -179.5(4) . . . . ?
N4 C21 C26 C25 -179.1(3) . . . . ?
N4 C21 C26 C27 0.9(4) . . . . ?
C4 N1 C6 S1 -0.1(4) . . . . ?
C4 N1 C6 C7 174.4(3) . . . . ?
C5 S1 C6 N1 0.4(3) . . . . ?
C5 S1 C6 C7 -173.7(4) . . . . ?
C6 S1 C5 C4 -0.6(4) . . . . ?
C6 N1 C4 C5 -0.3(5) . . . . ?
C6 C7 C8 C9 177.3(4) . . . . ?
C7 N2 C11 C10 -5.3(5) . . . . ?
C7 N2 C11 C12 172.4(3) . . . . ?
C7 C8 C9 C10 -3.6(6) . . . . ?
C7 C8 C9 C15 178.1(4) . . . . ?
C8 C9 C10 C11 3.8(6) . . . . ?
C8 C9 C15 C16 -35.8(6) . . . . ?
C8 C9 C15 C20 144.7(4) . . . . ?
C9 C10 C11 N2 0.7(6) . . . . ?
C9 C10 C11 C12 -177.0(3) . . . . ?
C9 C15 C16 C17 -176.0(4) . . . . ?
C9 C15 C20 C19 179.2(4) . . . . ?
C10 C9 C15 C16 146.1(4) . . . . ?
C10 C9 C15 C20 -33.5(6) . . . . ?
C10 C11 C12 S2 124.1(3) . . . . ?
C10 C11 C12 N3 -48.6(5) . . . . ?
C11 N2 C7 C6 -173.0(3) . . . . ?
C11 N2 C7 C8 5.5(5) . . . . ?
C12 S2 C13 C14 0.7(4) . . . . ?
C12 N3 C14 C13 -1.9(5) . . . . ?
C13 S2 C12 N3 -1.9(3) . . . . ?
C13 S2 C12 C11 -175.1(3) . . . . ?
C14 N3 C12 S2 2.4(4) . . . . ?
C14 N3 C12 C11 175.6(3) . . . . ?
C15 C9 C10 C11 -177.9(4) . . . . ?
C15 C16 C17 C18 -3.9(6) . . . . ?
C16 C15 C20 C19 -0.4(7) . . . . ?
C16 C17 C18 N4 -178.7(4) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C18 C19 C20 2.3(7) . . . . ?
C18 N4 C21 C22 -1.7(7) . . . . ?
C18 N4 C21 C26 177.5(4) . . . . ?
C18 N4 C32 C27 -177.3(4) . . . . ?
C18 N4 C32 C31 6.4(7) . . . . ?
C18 C19 C20 C15 -2.6(7) . . . . ?
C20 C15 C16 C17 3.6(6) . . . . ?
C21 N4 C18 C17 49.2(6) . . . . ?
C21 N4 C18 C19 -130.4(5) . . . . ?
C21 N4 C32 C27 1.9(5) . . . . ?
C21 N4 C32 C31 -174.4(5) . . . . ?
C21 C22 C23 C24 -1.2(6) . . . . ?
C21 C26 C27 C28 179.6(4) . . . . ?
C21 C26 C27 C32 0.3(4) . . . . ?
C22 C21 C26 C25 0.2(6) . . . . ?
C22 C21 C26 C27 -179.9(4) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C23 C24 C25 C26 2.4(7) . . . . ?
C24 C25 C26 C21 -2.1(6) . . . . ?
C24 C25 C26 C27 177.9(4) . . . . ?
C25 C26 C27 C28 -0.4(8) . . . . ?
C25 C26 C27 C32 -179.8(4) . . . . ?
C26 C21 C22 C23 1.5(6) . . . . ?
C26 C27 C28 C29 -176.5(4) . . . . ?
C26 C27 C32 N4 -1.3(4) . . . . ?
C26 C27 C32 C31 175.4(4) . . . . ?
C27 C28 C29 C30 -0.4(7) . . . . ?
C28 C27 C32 N4 179.2(4) . . . . ?
C28 C27 C32 C31 -4.1(6) . . . . ?
C28 C29 C30 C31 -0.9(7) . . . . ?
C29 C30 C31 C32 -0.3(7) . . . . ?
C30 C31 C32 N4 178.7(4) . . . . ?
C30 C31 C32 C27 2.8(7) . . . . ?
C32 N4 C18 C17 -131.8(4) . . . . ?
C32 N4 C18 C19 48.7(6) . . . . ?
C32 N4 C21 C22 179.1(4) . . . . ?
C32 N4 C21 C26 -1.7(4) . . . . ?
C32 C27 C28 C29 2.8(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.025 0.242 0.120 92.6 22.4 '1 CH3CN'
2 0.025 0.258 0.620 92.6 22.7 '1 CH3CN'
3 -0.025 0.742 0.380 92.6 19.2 '1 CH3CN'
4 -0.025 0.758 0.880 92.6 19.5 '1 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.844
