# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_gy1099_sq
_database_code_depnum_ccdc_archive 'CCDC 1918739'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H100 Br3 Cl6 N5 Re12 S14'
_chemical_formula_weight         3798.92

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'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'

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

_cell_length_a                   11.5764(6)
_cell_length_b                   11.5764(6)
_cell_length_c                   32.670(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3791.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1797
_cell_measurement_theta_min      4.23
_cell_measurement_theta_max      26.73

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.327
_exptl_crystal_F_000             3424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    21.275
_shelx_estimated_absorpt_T_min   0.050
_shelx_estimated_absorpt_T_max   0.123
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            8321
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.520
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             2256
_reflns_number_gt                1465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.661
_reflns_Friedel_fraction_max     0.904
_reflns_Friedel_fraction_full    0.903

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          
'Refined as a 2-component inversion twin.,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)+(0.0761P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2256
_refine_ls_number_parameters     58
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1560
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.104
_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 0.86299(13) 0.88062(13) 0.63664(6) 0.0825(6) Uani 1 1 d . . . . .
Re2 Re 0.88270(10) 1.01828(10) 0.70126(6) 0.0672(5) Uani 1 1 d . U . . .
S1 S 1.000000 1.000000 0.5794(6) 0.083(4) Uani 1 3 d S T P . .
S2 S 0.7761(7) 1.0333(8) 0.6395(3) 0.086(3) Uani 1 1 d . . . . .
S3 S 0.7455(8) 0.7830(7) 0.7001(2) 0.062(2) Uani 1 1 d . U . . .
Br1 Br 0.7207(5) 1.0395(5) 0.750000 0.1062(19) Uani 1 2 d S TU P . .
C1 C 1.000000 1.000000 0.750000 0.071(7) Uani 1 6 d S TU P . .
Cl1 Cl 0.6746(9) 0.7194(9) 0.5933(4) 0.115(3) 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 Re1 2.589(2) 3_765 yes
Re1 Re1 2.589(2) 5_675 ?
Re1 Re2 2.577(2) 3_765 yes
Re1 Re2 2.586(2) . yes
Re1 S1 2.395(14) . yes
Re1 S2 2.431(7) 3_765 yes
Re1 S2 2.433(8) . yes
Re1 S3 2.428(8) . yes
Re1 Cl1 2.485(10) . yes
Re2 Re2 2.5550(18) 3_765 yes
Re2 Re2 2.5550(18) 5_675 ?
Re2 Re2 3.185(4) 4_556 yes
Re2 S2 2.415(9) . yes
Re2 S3 2.370(8) . yes
Re2 S3 2.406(8) 5_675 yes
Re2 Br1 2.564(4) . yes
Re2 C1 2.1707(15) . yes

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
Re1 Re1 Re1 60.000(1) 5_675 3_765 ?
Re2 Re1 Re1 89.53(4) . 3_765 ?
Re2 Re1 Re1 89.73(4) 3_765 5_675 ?
Re2 Re1 Re1 59.73(5) . 5_675 ?
Re2 Re1 Re1 60.08(5) 3_765 3_765 ?
Re2 Re1 Re2 59.33(7) 3_765 . ?
S1 Re1 Re1 57.3(2) . 3_765 ?
S1 Re1 Re1 57.3(2) . 5_675 ?
S1 Re1 Re2 117.0(2) . . ?
S1 Re1 Re2 117.3(2) . 3_765 ?
S1 Re1 S2 90.4(2) . . ?
S1 Re1 S2 90.4(2) . 3_765 ?
S1 Re1 S3 172.6(3) . . ?
S1 Re1 Cl1 93.9(4) . . ?
S2 Re1 Re1 57.9(2) 3_765 3_765 ?
S2 Re1 Re1 57.81(18) . 5_675 ?
S2 Re1 Re1 117.8(2) 3_765 5_675 ?
S2 Re1 Re1 117.76(18) . 3_765 ?
S2 Re1 Re2 57.4(2) . . ?
S2 Re1 Re2 57.6(2) 3_765 3_765 ?
S2 Re1 Re2 116.8(2) . 3_765 ?
S2 Re1 Re2 116.9(2) 3_765 . ?
S2 Re1 S2 173.8(4) 3_765 . ?
S2 Re1 Cl1 92.4(3) . . ?
S2 Re1 Cl1 93.7(3) 3_765 . ?
S3 Re1 Re1 117.38(17) . 3_765 ?
S3 Re1 Re1 116.04(18) . 5_675 ?
S3 Re1 Re2 56.32(18) . . ?
S3 Re1 Re2 57.39(18) . 3_765 ?
S3 Re1 S2 88.1(3) . . ?
S3 Re1 S2 90.4(3) . 3_765 ?
S3 Re1 Cl1 93.5(3) . . ?
Cl1 Re1 Re1 134.8(3) . 5_675 ?
Cl1 Re1 Re1 135.9(3) . 3_765 ?
Cl1 Re1 Re2 134.6(3) . . ?
Cl1 Re1 Re2 135.4(3) . 3_765 ?
Re1 Re2 Re1 60.19(8) 5_675 . ?
Re1 Re2 Re2 144.74(4) . 4_556 ?
Re1 Re2 Re2 145.02(5) 5_675 4_556 ?
Re2 Re2 Re1 90.27(4) 5_675 . ?
Re2 Re2 Re1 90.47(4) 3_765 5_675 ?
Re2 Re2 Re1 60.16(5) 3_765 . ?
Re2 Re2 Re1 60.51(5) 5_675 5_675 ?
Re2 Re2 Re2 60.001(1) 3_765 5_675 ?
Re2 Re2 Re2 90.0 3_765 4_556 ?
Re2 Re2 Re2 90.0 5_675 4_556 ?
Re2 Re2 Br1 132.17(11) 3_765 . ?
Re2 Re2 Br1 133.30(11) 5_675 . ?
S2 Re2 Re1 58.1(2) . . ?
S2 Re2 Re1 58.2(2) . 5_675 ?
S2 Re2 Re2 118.3(2) . 3_765 ?
S2 Re2 Re2 118.7(2) . 5_675 ?
S2 Re2 Re2 146.6(2) . 4_556 ?
S2 Re2 Br1 95.0(2) . . ?
S3 Re2 Re1 58.19(18) 5_675 5_675 ?
S3 Re2 Re1 58.47(19) . . ?
S3 Re2 Re1 118.30(18) 5_675 . ?
S3 Re2 Re1 118.66(19) . 5_675 ?
S3 Re2 Re2 56.98(16) 5_675 5_675 ?
S3 Re2 Re2 58.35(16) . 3_765 ?
S3 Re2 Re2 90.87(18) 5_675 4_556 ?
S3 Re2 Re2 90.89(18) . 4_556 ?
S3 Re2 Re2 116.97(16) 5_675 3_765 ?
S3 Re2 Re2 118.34(16) . 5_675 ?
S3 Re2 S2 89.8(3) . . ?
S3 Re2 S2 91.3(3) 5_675 . ?
S3 Re2 S3 175.0(3) . 5_675 ?
S3 Re2 Br1 91.0(2) . . ?
S3 Re2 Br1 93.7(2) 5_675 . ?
Br1 Re2 Re1 136.29(12) . . ?
Br1 Re2 Re1 137.32(12) . 5_675 ?
Br1 Re2 Re2 51.60(8) . 4_556 ?
C1 Re2 Re1 113.93(6) . . ?
C1 Re2 Re1 114.28(6) . 5_675 ?
C1 Re2 Re2 42.81(4) . 4_556 ?
C1 Re2 Re2 53.95(3) . 3_765 ?
C1 Re2 Re2 53.95(3) . 5_675 ?
C1 Re2 S2 170.6(2) . . ?
C1 Re2 S3 88.58(17) . 5_675 ?
C1 Re2 S3 89.53(17) . . ?
C1 Re2 Br1 94.41(10) . . ?
Re1 S1 Re1 65.4(4) 3_765 . ?
Re1 S1 Re1 65.4(4) 5_675 . ?
Re1 S1 Re1 65.4(4) 5_675 3_765 ?
Re1 S2 Re1 64.3(2) 5_675 . ?
Re2 S2 Re1 64.4(2) . . ?
Re2 S2 Re1 64.23(19) . 5_675 ?
Re2 S3 Re1 64.4(2) 3_765 . ?
Re2 S3 Re1 65.2(2) . . ?
Re2 S3 Re2 64.7(2) . 3_765 ?
Re2 Br1 Re2 76.80(16) 4_556 . ?
Re2 C1 Re2 72.10(6) . 3_765 ?
Re2 C1 Re2 72.10(6) . 5_675 ?
Re2 C1 Re2 72.10(6) 2_676 4_556 ?
Re2 C1 Re2 72.10(6) 2_676 6_766 ?
Re2 C1 Re2 72.10(6) 3_765 5_675 ?
Re2 C1 Re2 72.10(6) 6_766 4_556 ?
Re2 C1 Re2 94.38(8) . 4_556 ?
Re2 C1 Re2 94.38(8) 2_676 5_675 ?
Re2 C1 Re2 94.38(8) 3_765 6_766 ?
Re2 C1 Re2 140.27(3) . 2_676 ?
Re2 C1 Re2 140.27(3) . 6_766 ?
Re2 C1 Re2 140.27(3) 2_676 3_765 ?
Re2 C1 Re2 140.27(3) 3_765 4_556 ?
Re2 C1 Re2 140.27(3) 4_556 5_675 ?
Re2 C1 Re2 140.27(3) 6_766 5_675 ?

_refine_diff_density_max         2.507
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.197



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_gy1129-1_sq
_database_code_depnum_ccdc_archive 'CCDC 1918740'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H100 Br9 N5 Re12 S14'
_chemical_formula_weight         4065.68

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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      hexagonal
_space_group_IT_number           189
_space_group_name_H-M_alt        'P -6 2 m'
_space_group_name_Hall           'P -6 -2'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   11.9994(7)
_cell_length_b                   11.9994(7)
_cell_length_c                   17.3402(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2162.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1075
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      26.02

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.122
_exptl_crystal_F_000             1820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    21.241
_shelx_estimated_absorpt_T_min   0.089
_shelx_estimated_absorpt_T_max   0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            4210
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.396
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             1463
_reflns_number_gt                992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_max     0.945
_reflns_Friedel_fraction_full    0.949

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          
'Refined as a 2-component inversion twin.,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)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         1463
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.869
_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 0.87596(6) 0.87596(6) 0.78585(4) 0.0855(3) Uani 1 2 d S T P . .
Re2 Re 0.87764(6) 1.000000 0.90821(4) 0.0779(3) Uani 1 2 d S T P . .
S1 S 1.000000 1.000000 0.6778(4) 0.090(3) Uani 1 6 d S T P . .
S2 S 0.7714(5) 1.000000 0.7911(2) 0.111(2) Uani 1 2 d S T P . .
S3 S 0.7703(4) 0.7703(4) 0.9031(2) 0.1028(17) Uani 1 2 d S T P . .
Br1 Br 0.7060(2) 1.000000 1.000000 0.1395(15) Uani 1 4 d S T P . .
Br2 Br 0.7008(2) 0.7008(2) 0.70129(13) 0.1546(12) Uani 1 2 d S T P . .
C1 C 1.000000 1.000000 1.000000 0.074(12) Uani 1 12 d S T P . .


_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 Re1 2.5780(12) 2_765 yes
Re1 Re1 2.5780(12) 3_675 ?
Re1 Re2 2.5859(8) . yes
Re1 Re2 2.5859(8) 2_765 ?
Re1 S1 2.393(6) . yes
Re1 S2 2.380(5) . yes
Re1 S2 2.380(5) 2_765 ?
Re1 S3 2.396(5) . yes
Re1 Br2 2.563(2) . yes
Re2 Re2 2.5431(12) 2_765 yes
Re2 Re2 2.5431(12) 3_675 ?
Re2 Re2 3.1835(14) 4_557 yes
Re2 S2 2.397(4) . yes
Re2 S3 2.390(4) . yes
Re2 S3 2.390(4) 3_675 ?
Re2 Br1 2.603(2) . yes
Re2 C1 2.1655(7) . yes

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
Re1 Re1 Re1 60.0 3_675 2_765 ?
Re1 Re1 Re2 60.102(17) 2_765 2_765 ?
Re1 Re1 Re2 60.103(17) 3_675 . ?
Re1 Re1 Re2 89.61(2) 3_675 2_765 ?
Re1 Re1 Re2 89.62(2) 2_765 . ?
Re2 Re1 Re2 58.91(3) 2_765 . ?
S1 Re1 Re1 57.40(9) . 2_765 ?
S1 Re1 Re1 57.40(9) . 3_675 ?
S1 Re1 Re2 117.44(10) . 2_765 ?
S1 Re1 Re2 117.45(10) . . ?
S1 Re1 S3 173.47(15) . . ?
S1 Re1 Br2 93.57(12) . . ?
S2 Re1 Re1 57.21(7) . 3_675 ?
S2 Re1 Re1 57.21(7) 2_765 2_765 ?
S2 Re1 Re1 117.16(7) . 2_765 ?
S2 Re1 Re1 117.16(7) 2_765 3_675 ?
S2 Re1 Re2 57.54(9) . . ?
S2 Re1 Re2 57.54(9) 2_765 2_765 ?
S2 Re1 Re2 116.41(9) . 2_765 ?
S2 Re1 Re2 116.41(9) 2_765 . ?
S2 Re1 S1 89.98(9) . . ?
S2 Re1 S1 89.98(9) 2_765 . ?
S2 Re1 S2 172.84(16) . 2_765 ?
S2 Re1 S3 89.62(10) . . ?
S2 Re1 S3 89.62(10) 2_765 . ?
S2 Re1 Br2 93.57(8) . . ?
S2 Re1 Br2 93.57(8) 2_765 . ?
S3 Re1 Re1 117.27(9) . 2_765 ?
S3 Re1 Re1 117.27(9) . 3_675 ?
S3 Re1 Re2 57.18(9) . . ?
S3 Re1 Re2 57.18(9) . 2_765 ?
S3 Re1 Br2 92.96(12) . . ?
Br2 Re1 Re1 135.26(4) . 2_765 ?
Br2 Re1 Re1 135.26(4) . 3_675 ?
Br2 Re1 Re2 135.12(5) . . ?
Br2 Re1 Re2 135.12(5) . 2_765 ?
Re1 Re2 Re1 59.80(3) . 3_675 ?
Re1 Re2 Re2 145.129(15) . 4_557 ?
Re1 Re2 Re2 145.130(15) 3_675 4_557 ?
Re1 Re2 Br1 136.33(4) . . ?
Re1 Re2 Br1 136.33(4) 3_675 . ?
Re2 Re2 Re1 60.545(17) 2_765 . ?
Re2 Re2 Re1 60.545(17) 3_675 3_675 ?
Re2 Re2 Re1 90.38(2) 2_765 3_675 ?
Re2 Re2 Re1 90.38(2) 3_675 . ?
Re2 Re2 Re2 60.0 3_675 2_765 ?
Re2 Re2 Re2 90.0 2_765 4_557 ?
Re2 Re2 Re2 90.0 3_675 4_557 ?
Re2 Re2 Br1 133.25(3) 2_765 . ?
Re2 Re2 Br1 133.25(3) 3_675 . ?
S2 Re2 Re1 56.91(10) . . ?
S2 Re2 Re1 56.91(11) . 3_675 ?
S2 Re2 Re2 117.42(11) . 2_765 ?
S2 Re2 Re2 117.42(11) . 3_675 ?
S2 Re2 Re2 147.88(13) . 4_557 ?
S2 Re2 Br1 95.58(14) . . ?
S3 Re2 Re1 57.41(10) . . ?
S3 Re2 Re1 57.41(10) 3_675 3_675 ?
S3 Re2 Re1 117.18(10) . 3_675 ?
S3 Re2 Re1 117.18(10) 3_675 . ?
S3 Re2 Re2 57.86(6) . 2_765 ?
S3 Re2 Re2 57.86(6) 3_675 3_675 ?
S3 Re2 Re2 92.12(10) . 4_557 ?
S3 Re2 Re2 92.12(10) 3_675 4_557 ?
S3 Re2 Re2 117.81(6) . 3_675 ?
S3 Re2 Re2 117.81(6) 3_675 2_765 ?
S3 Re2 S2 89.36(9) . . ?
S3 Re2 S2 89.36(9) 3_675 . ?
S3 Re2 S3 173.94(18) . 3_675 ?
S3 Re2 Br1 93.01(8) . . ?
S3 Re2 Br1 93.01(8) 3_675 . ?
Br1 Re2 Re2 52.30(4) . 4_557 ?
C1 Re2 Re1 114.41(3) . . ?
C1 Re2 Re1 114.41(3) . 3_675 ?
C1 Re2 Re2 42.690(18) . 4_557 ?
C1 Re2 Re2 54.043(14) . 2_765 ?
C1 Re2 Re2 54.043(14) . 3_675 ?
C1 Re2 S2 169.43(13) . . ?
C1 Re2 S3 90.09(8) . . ?
C1 Re2 S3 90.09(8) . 3_675 ?
C1 Re2 Br1 94.99(5) . . ?
Re1 S1 Re1 65.20(18) 2_765 . ?
Re1 S1 Re1 65.20(18) 3_675 . ?
Re1 S1 Re1 65.20(18) 3_675 2_765 ?
Re1 S2 Re1 65.58(15) . 3_675 ?
Re1 S2 Re2 65.55(12) . . ?
Re1 S2 Re2 65.55(12) 3_675 . ?
Re2 S3 Re1 65.41(12) . . ?
Re2 S3 Re1 65.41(12) 2_765 . ?
Re2 S3 Re2 64.29(13) 2_765 . ?
Re2 Br1 Re2 75.40(9) . 4_557 ?
Re2 C1 Re2 71.91(3) . 2_765 ?
Re2 C1 Re2 71.91(3) 2_765 3_675 ?
Re2 C1 Re2 71.91(3) 4_557 5_767 ?
Re2 C1 Re2 71.91(3) 6_677 4_557 ?
Re2 C1 Re2 71.91(3) 6_677 5_767 ?
Re2 C1 Re2 71.92(3) . 3_675 ?
Re2 C1 Re2 94.62(4) . 4_557 ?
Re2 C1 Re2 94.62(4) 2_765 5_767 ?
Re2 C1 Re2 94.62(4) 6_677 3_675 ?
Re2 C1 Re2 140.367(14) . 6_677 ?
Re2 C1 Re2 140.367(14) 3_675 4_557 ?
Re2 C1 Re2 140.367(14) 3_675 5_767 ?
Re2 C1 Re2 140.367(14) 6_677 2_765 ?
Re2 C1 Re2 140.367(15) . 5_767 ?
Re2 C1 Re2 140.367(15) 2_765 4_557 ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.082



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_preparation       Luminescent
