# 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 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_amd74_2
_database_code_depnum_ccdc_archive 'CCDC 1845119'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2018-05-24 deposited with the CCDC.	2019-09-11 downloaded from the CCDC.
;
_audit_creation_date             2018-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C6 H9 N3 Re3 Se4), 2(B F4), 0.5(O2 H4), 3(C2 H3 N)'
_chemical_formula_sum            'C18 H29 B2 F8 N9 O Re6 Se8'
_chemical_formula_weight         2309.96
_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'
B B 0.0013 0.0007 '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'
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'
Se Se -0.0929 2.2259 '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                   16.9966(11)
_cell_length_b                   23.4741(15)
_cell_length_c                   11.6818(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.5236(13)
_cell_angle_gamma                90
_cell_volume                     4630.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5419
_cell_measurement_temperature    155.15
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.970
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1195 before and 0.0515 after correction. The Ratio of minimum to maximum transmission is 0.4715. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.306
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4028
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            26281
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.206
_diffrn_ambient_temperature      155.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6526
_reflns_number_total             8783
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.352
_refine_diff_density_min         -2.499
_refine_diff_density_rms         0.353
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8783
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+94.9328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F8-B2 = F5-B2 = F7-B2 = F6-B2
 1.3 with sigma of 0.02
 C4S-C5S
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4 \\sim N4: within 1.7A with sigma of 0.008 and sigma for terminal atoms of
0.016
C2 \\sim N2: within 1.7A with sigma of 0.008 and sigma for terminal atoms of
0.016
C11 \\sim N1: within 1.7A with sigma of 0.008 and sigma for terminal atoms of
0.016
C6 \\sim N6: within 1.7A with sigma of 0.008 and sigma for terminal atoms of
0.016
Uiso(O1S) = Uiso(O2S)
4. Others
 Fixed Sof: O1S(0.5) O2S(0.5)
5.a Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C41(H41A,H41B,
 H41C), C51(H51A,H51B,H51C), C61(H61A,H61B,H61C), C1S(H1SA,H1SB,H1SC), C7S(H7SA,
 H7SB,H7SC)
;
_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 0.07564(3) 0.55313(2) 0.96629(5) 0.01566(14) Uani 1 1 d . . . . .
Re2 Re 0.07793(3) 0.44413(2) 1.02054(5) 0.01607(14) Uani 1 1 d . . . . .
Re3 Re 0.01931(3) 0.51886(2) 1.15519(5) 0.01647(14) Uani 1 1 d . . . . .
Se1 Se 0.02043(8) 0.41384(6) 1.20012(12) 0.0210(3) Uani 1 1 d . . . . .
Se2 Se 0.01549(8) 0.62247(6) 1.09693(13) 0.0220(3) Uani 1 1 d . . . . .
Se3 Se 0.12872(8) 0.47931(6) 0.83834(12) 0.0205(3) Uani 1 1 d . . . . .
Se4 Se 0.16543(8) 0.51497(6) 1.13560(12) 0.0216(3) Uani 1 1 d . . . . .
N1 N 0.2057(7) 0.6464(6) 0.9129(12) 0.029(3) Uani 1 1 d . U . . .
N2 N 0.2133(7) 0.3493(5) 1.0791(11) 0.025(3) Uani 1 1 d . U . . .
N3 N 0.0661(8) 0.5472(7) 1.4251(11) 0.039(4) Uani 1 1 d . . . . .
C1 C 0.1617(8) 0.6145(6) 0.9287(12) 0.021(3) Uani 1 1 d . . . . .
C2 C 0.1654(8) 0.3824(6) 1.0545(13) 0.023(3) Uani 1 1 d . U . . .
C3 C 0.0478(9) 0.5391(8) 1.3299(14) 0.033(4) Uani 1 1 d . . . . .
C11 C 0.2667(9) 0.6882(7) 0.8875(16) 0.037(4) Uani 1 1 d . U . . .
H11A H 0.2676 0.6909 0.8039 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.3187 0.6759 0.9238 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.2540 0.7256 0.9178 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.2731(10) 0.3084(8) 1.1186(17) 0.047(5) Uani 1 1 d . . . . .
H21A H 0.3198 0.3142 1.0778 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.2525 0.2698 1.1035 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.2880 0.3133 1.2016 0.071 Uiso 1 1 calc GR . . . .
C31 C 0.0930(13) 0.5558(10) 1.5468(16) 0.064(7) Uani 1 1 d . . . . .
H31A H 0.1375 0.5825 1.5547 0.096 Uiso 1 1 calc GR . . . .
H31B H 0.1100 0.5193 1.5821 0.096 Uiso 1 1 calc GR . . . .
H31C H 0.0495 0.5713 1.5856 0.096 Uiso 1 1 calc GR . . . .
Re4 Re 0.41957(3) 0.45034(3) 0.94271(5) 0.02240(15) Uani 1 1 d . . . . .
Re5 Re 0.42648(3) 0.54495(3) 1.06505(5) 0.02311(15) Uani 1 1 d . . . . .
Re6 Re 0.48358(3) 0.54261(3) 0.86502(5) 0.02378(15) Uani 1 1 d . . . . .
Se5 Se 0.49133(9) 0.63145(7) 0.98714(14) 0.0280(4) Uani 1 1 d . . . . .
Se6 Se 0.47795(9) 0.45040(7) 0.75384(14) 0.0296(4) Uani 1 1 d . . . . .
Se7 Se 0.36836(8) 0.45466(7) 1.13713(14) 0.0274(4) Uani 1 1 d . . . . .
Se8 Se 0.33690(8) 0.53584(7) 0.87832(14) 0.0269(4) Uani 1 1 d . . . . .
N4 N 0.2809(7) 0.3669(6) 0.8310(11) 0.027(3) Uani 1 1 d . U . . .
N5 N 0.3012(7) 0.6230(6) 1.1825(11) 0.030(3) Uani 1 1 d . . . . .
N6 N 0.4498(9) 0.6171(7) 0.6323(14) 0.048(4) Uani 1 1 d . U . . .
C4 C 0.3298(8) 0.3961(6) 0.8732(13) 0.024(3) Uani 1 1 d . U . . .
C5 C 0.3456(9) 0.5961(7) 1.1398(13) 0.027(4) Uani 1 1 d . . . . .
C6 C 0.4616(10) 0.5921(9) 0.7152(17) 0.047(4) Uani 1 1 d . U . . .
C41 C 0.2190(9) 0.3315(9) 0.7756(16) 0.049(5) Uani 1 1 d . . . . .
H41A H 0.2212 0.3319 0.6921 0.073 Uiso 1 1 calc GR . . . .
H41B H 0.1675 0.3460 0.7925 0.073 Uiso 1 1 calc GR . . . .
H41C H 0.2260 0.2924 0.8043 0.073 Uiso 1 1 calc GR . . . .
C51 C 0.2464(10) 0.6565(7) 1.2362(17) 0.043(5) Uani 1 1 d . . . . .
H51A H 0.2099 0.6753 1.1770 0.065 Uiso 1 1 calc GR . . . .
H51B H 0.2751 0.6854 1.2851 0.065 Uiso 1 1 calc GR . . . .
H51C H 0.2164 0.6320 1.2834 0.065 Uiso 1 1 calc GR . . . .
C61 C 0.4305(14) 0.6525(12) 0.5327(18) 0.087(9) Uani 1 1 d . . . . .
H61A H 0.4790 0.6694 0.5099 0.131 Uiso 1 1 calc GR . . . .
H61B H 0.3943 0.6828 0.5512 0.131 Uiso 1 1 calc GR . . . .
H61C H 0.4050 0.6294 0.4692 0.131 Uiso 1 1 calc GR . . . .
F1 F 0.3992(14) 0.2643(9) 1.4836(16) 0.144(8) Uani 1 1 d . . . . .
F2 F 0.2852(14) 0.2817(11) 1.4018(16) 0.181(12) Uani 1 1 d . . . . .
F3 F 0.3747(10) 0.3452(7) 1.3913(13) 0.105(5) Uani 1 1 d . . . . .
F4 F 0.3242(11) 0.3301(7) 1.5559(13) 0.106(6) Uani 1 1 d . . . . .
B1 B 0.338(2) 0.3104(13) 1.454(3) 0.074(9) Uani 1 1 d . . . . .
F5 F 0.158(2) 0.6687(10) 1.6516(16) 0.229(16) Uani 1 1 d D . . . .
F6 F 0.147(2) 0.7514(12) 1.569(3) 0.244(16) Uani 1 1 d D . . . .
F7 F 0.172(2) 0.6719(10) 1.4673(14) 0.228(16) Uani 1 1 d D . . . .
F8 F 0.2533(19) 0.7102(14) 1.590(2) 0.207(13) Uani 1 1 d D . . . .
B2 B 0.177(2) 0.6996(13) 1.566(2) 0.19(3) Uiso 1 1 d D . . . .
O1S O 0.295(3) 0.489(3) 0.480(5) 0.153(14) Uiso 0.5 1 d . . P . .
O2S O 0.317(3) 0.525(3) 0.432(5) 0.153(14) Uiso 0.5 1 d . . P . .
N6S N 0.1084(18) 0.4074(15) 1.531(3) 0.135(11) Uiso 1 1 d . . . . .
C4S C 0.090(4) 0.304(3) 1.431(5) 0.27(3) Uiso 1 1 d D . . . .
C5S C 0.096(3) 0.358(2) 1.496(4) 0.169(18) Uiso 1 1 d D . . . .
N3S N 0.4010(12) 0.7353(9) 1.311(2) 0.083(7) Uani 1 1 d . . . . .
C1S C 0.5395(12) 0.7331(13) 1.2476(19) 0.080(9) Uani 1 1 d . . . . .
H1SA H 0.5359 0.7200 1.1675 0.120 Uiso 1 1 calc GR . . . .
H1SB H 0.5735 0.7072 1.2968 0.120 Uiso 1 1 calc GR . . . .
H1SC H 0.5620 0.7716 1.2530 0.120 Uiso 1 1 calc GR . . . .
C2S C 0.4629(12) 0.7340(10) 1.2843(18) 0.053(5) Uani 1 1 d . . . . .
N9S N 0.0963(17) 0.2550(13) 1.167(2) 0.118(9) Uiso 1 1 d . . . . .
C7S C -0.053(2) 0.2510(17) 1.190(3) 0.148(15) Uiso 1 1 d . . . . .
H7SA H -0.0821 0.2732 1.1281 0.222 Uiso 1 1 calc GR . . . .
H7SB H -0.0620 0.2672 1.2647 0.222 Uiso 1 1 calc GR . . . .
H7SC H -0.0710 0.2114 1.1856 0.222 Uiso 1 1 calc GR . . . .
C8S C 0.030(2) 0.2529(16) 1.178(3) 0.117(11) Uiso 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 Re2 2.6328(7) 3_567 ?
Re1 Re2 2.6352(8) . ?
Re1 Re3 2.6294(8) . ?
Re1 Re3 2.6370(8) 3_567 ?
Re1 Se1 2.5150(15) 3_567 ?
Re1 Se2 2.5255(15) . ?
Re1 Se3 2.5213(15) . ?
Re1 Se4 2.5215(15) . ?
Re1 C1 2.134(16) . ?
Re2 Re1 2.6328(7) 3_567 ?
Re2 Re3 2.6268(8) . ?
Re2 Re3 2.6324(8) 3_567 ?
Re2 Se1 2.5155(15) . ?
Re2 Se2 2.5204(15) 3_567 ?
Re2 Se3 2.5249(15) . ?
Re2 Se4 2.5159(15) . ?
Re2 C2 2.083(14) . ?
Re3 Re1 2.6370(8) 3_567 ?
Re3 Re2 2.6324(8) 3_567 ?
Re3 Se1 2.5202(16) . ?
Re3 Se2 2.5244(16) . ?
Re3 Se3 2.5262(14) 3_567 ?
Re3 Se4 2.5215(14) . ?
Re3 C3 2.098(16) . ?
Se1 Re1 2.5150(15) 3_567 ?
Se2 Re2 2.5204(15) 3_567 ?
Se3 Re3 2.5261(14) 3_567 ?
N1 C1 1.089(18) . ?
N1 C11 1.481(18) . ?
N2 C2 1.138(18) . ?
N2 C21 1.44(2) . ?
N3 C3 1.137(19) . ?
N3 C31 1.46(2) . ?
Re4 Re5 2.6308(8) 3_667 ?
Re4 Re5 2.6364(9) . ?
Re4 Re6 2.6311(9) . ?
Re4 Re6 2.6347(8) 3_667 ?
Re4 Se5 2.5238(16) 3_667 ?
Re4 Se6 2.5199(17) . ?
Re4 Se7 2.5250(17) . ?
Re4 Se8 2.5155(16) . ?
Re4 C4 2.080(16) . ?
Re5 Re4 2.6308(8) 3_667 ?
Re5 Re6 2.6306(9) . ?
Re5 Re6 2.6355(9) 3_667 ?
Re5 Se5 2.5285(17) . ?
Re5 Se6 2.5191(17) 3_667 ?
Re5 Se7 2.5232(17) . ?
Re5 Se8 2.5233(16) . ?
Re5 C5 2.090(15) . ?
Re6 Re4 2.6347(8) 3_667 ?
Re6 Re5 2.6355(9) 3_667 ?
Re6 Se5 2.5217(17) . ?
Re6 Se6 2.5206(17) . ?
Re6 Se7 2.5203(15) 3_667 ?
Re6 Se8 2.5204(15) . ?
Re6 C6 2.10(2) . ?
Se5 Re4 2.5239(16) 3_667 ?
Se6 Re5 2.5191(16) 3_667 ?
Se7 Re6 2.5203(15) 3_667 ?
N4 C4 1.145(19) . ?
N4 C41 1.437(19) . ?
N5 C5 1.140(18) . ?
N5 C51 1.420(19) . ?
N6 C6 1.13(2) . ?
N6 C61 1.44(2) . ?
F1 B1 1.51(4) . ?
F2 B1 1.23(3) . ?
F3 B1 1.30(3) . ?
F4 B1 1.33(3) . ?
F5 B2 1.304(19) . ?
F6 B2 1.319(19) . ?
F7 B2 1.320(19) . ?
F8 B2 1.315(19) . ?
O1S O2S 1.11(7) . ?
N6S C5S 1.25(5) . ?
C4S C5S 1.46(2) . ?
N3S C2S 1.13(3) . ?
C1S C2S 1.42(3) . ?
N9S C8S 1.14(4) . ?
C7S C8S 1.44(4) . ?

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
Re2 Re1 Re2 89.84(2) 3_567 . ?
Re2 Re1 Re3 59.91(2) . 3_567 ?
Re2 Re1 Re3 59.80(2) 3_567 3_567 ?
Re3 Re1 Re2 60.03(2) . 3_567 ?
Re3 Re1 Re2 59.86(2) . . ?
Re3 Re1 Re3 89.81(2) . 3_567 ?
Se1 Re1 Re2 58.45(4) 3_567 3_567 ?
Se1 Re1 Re2 118.41(4) 3_567 . ?
Se1 Re1 Re3 118.47(4) 3_567 . ?
Se1 Re1 Re3 58.51(4) 3_567 3_567 ?
Se1 Re1 Se2 89.80(5) 3_567 . ?
Se1 Re1 Se3 89.90(5) 3_567 . ?
Se1 Re1 Se4 176.21(5) 3_567 . ?
Se2 Re1 Re2 58.45(4) . 3_567 ?
Se2 Re1 Re2 118.45(4) . . ?
Se2 Re1 Re3 58.60(4) . . ?
Se2 Re1 Re3 118.24(4) . 3_567 ?
Se3 Re1 Re2 118.38(4) . 3_567 ?
Se3 Re1 Re2 58.59(4) . . ?
Se3 Re1 Re3 58.59(4) . 3_567 ?
Se3 Re1 Re3 118.44(4) . . ?
Se3 Re1 Se2 176.24(5) . . ?
Se3 Re1 Se4 89.74(5) . . ?
Se4 Re1 Re2 118.59(4) . 3_567 ?
Se4 Re1 Re2 58.35(4) . . ?
Se4 Re1 Re3 58.57(4) . . ?
Se4 Re1 Re3 118.25(4) . 3_567 ?
Se4 Re1 Se2 90.31(5) . . ?
C1 Re1 Re2 134.6(4) . 3_567 ?
C1 Re1 Re2 135.5(4) . . ?
C1 Re1 Re3 134.7(4) . . ?
C1 Re1 Re3 135.5(4) . 3_567 ?
C1 Re1 Se1 91.9(4) . 3_567 ?
C1 Re1 Se2 91.3(4) . . ?
C1 Re1 Se3 92.4(4) . . ?
C1 Re1 Se4 91.9(4) . . ?
Re1 Re2 Re1 90.16(2) 3_567 . ?
Re3 Re2 Re1 59.92(2) 3_567 3_567 ?
Re3 Re2 Re1 59.96(2) . . ?
Re3 Re2 Re1 60.08(2) 3_567 . ?
Re3 Re2 Re1 60.18(2) . 3_567 ?
Re3 Re2 Re3 89.96(2) . 3_567 ?
Se1 Re2 Re1 118.59(4) . . ?
Se1 Re2 Re1 58.43(4) . 3_567 ?
Se1 Re2 Re3 58.65(4) . . ?
Se1 Re2 Re3 118.34(4) . 3_567 ?
Se1 Re2 Se2 89.91(5) . 3_567 ?
Se1 Re2 Se3 176.32(5) . . ?
Se1 Re2 Se4 90.20(5) . . ?
Se2 Re2 Re1 118.69(4) 3_567 . ?
Se2 Re2 Re1 58.64(4) 3_567 3_567 ?
Se2 Re2 Re3 58.62(4) 3_567 3_567 ?
Se2 Re2 Re3 118.81(4) 3_567 . ?
Se2 Re2 Se3 89.91(5) 3_567 . ?
Se3 Re2 Re1 118.52(4) . 3_567 ?
Se3 Re2 Re1 58.45(4) . . ?
Se3 Re2 Re3 118.40(4) . . ?
Se3 Re2 Re3 58.61(4) . 3_567 ?
Se4 Re2 Re1 58.56(4) . . ?
Se4 Re2 Re1 118.85(4) . 3_567 ?
Se4 Re2 Re3 58.67(4) . . ?
Se4 Re2 Re3 118.63(4) . 3_567 ?
Se4 Re2 Se2 176.77(5) . 3_567 ?
Se4 Re2 Se3 89.78(5) . . ?
C2 Re2 Re1 134.2(4) . 3_567 ?
C2 Re2 Re1 135.4(4) . . ?
C2 Re2 Re3 131.5(4) . . ?
C2 Re2 Re3 138.6(4) . 3_567 ?
C2 Re2 Se1 88.9(4) . . ?
C2 Re2 Se2 93.7(4) . 3_567 ?
C2 Re2 Se3 94.8(4) . . ?
C2 Re2 Se4 89.6(4) . . ?
Re1 Re3 Re1 90.19(2) . 3_567 ?
Re1 Re3 Re2 60.05(2) . 3_567 ?
Re2 Re3 Re1 60.01(2) 3_567 3_567 ?
Re2 Re3 Re1 60.02(2) . 3_567 ?
Re2 Re3 Re1 60.18(2) . . ?
Re2 Re3 Re2 90.04(2) . 3_567 ?
Se1 Re3 Re1 58.32(4) . 3_567 ?
Se1 Re3 Re1 118.63(4) . . ?
Se1 Re3 Re2 58.47(4) . . ?
Se1 Re3 Re2 118.32(4) . 3_567 ?
Se1 Re3 Se2 176.35(5) . . ?
Se1 Re3 Se3 89.68(5) . 3_567 ?
Se1 Re3 Se4 89.96(5) . . ?
Se2 Re3 Re1 58.64(4) . . ?
Se2 Re3 Re1 118.48(4) . 3_567 ?
Se2 Re3 Re2 118.81(4) . . ?
Se2 Re3 Re2 58.47(4) . 3_567 ?
Se2 Re3 Se3 89.80(5) . 3_567 ?
Se3 Re3 Re1 118.60(4) 3_567 . ?
Se3 Re3 Re1 58.42(4) 3_567 3_567 ?
Se3 Re3 Re2 118.43(4) 3_567 . ?
Se3 Re3 Re2 58.57(4) 3_567 3_567 ?
Se4 Re3 Re1 58.57(4) . . ?
Se4 Re3 Re1 118.48(4) . 3_567 ?
Se4 Re3 Re2 58.47(4) . . ?
Se4 Re3 Re2 118.60(4) . 3_567 ?
Se4 Re3 Se2 90.34(5) . . ?
Se4 Re3 Se3 176.36(5) . 3_567 ?
C3 Re3 Re1 136.7(4) . 3_567 ?
C3 Re3 Re1 132.9(4) . . ?
C3 Re3 Re2 137.7(5) . 3_567 ?
C3 Re3 Re2 132.2(5) . . ?
C3 Re3 Se1 91.3(5) . . ?
C3 Re3 Se2 92.3(5) . . ?
C3 Re3 Se3 95.0(4) . 3_567 ?
C3 Re3 Se4 88.6(4) . . ?
Re1 Se1 Re2 63.12(4) 3_567 . ?
Re1 Se1 Re3 63.16(4) 3_567 . ?
Re2 Se1 Re3 62.88(4) . . ?
Re2 Se2 Re1 62.90(4) 3_567 . ?
Re2 Se2 Re3 62.91(4) 3_567 . ?
Re3 Se2 Re1 62.76(4) . . ?
Re1 Se3 Re2 62.96(4) . . ?
Re1 Se3 Re3 62.99(4) . 3_567 ?
Re2 Se3 Re3 62.82(4) . 3_567 ?
Re1 Se4 Re3 62.85(4) . . ?
Re2 Se4 Re1 63.09(4) . . ?
Re2 Se4 Re3 62.86(4) . . ?
C1 N1 C11 177.5(17) . . ?
C2 N2 C21 175.9(16) . . ?
C3 N3 C31 177(2) . . ?
N1 C1 Re1 177.7(14) . . ?
N2 C2 Re2 176.4(14) . . ?
N3 C3 Re3 175.8(17) . . ?
Re5 Re4 Re5 90.00(2) 3_667 . ?
Re5 Re4 Re6 59.94(2) 3_667 3_667 ?
Re5 Re4 Re6 60.11(2) 3_667 . ?
Re6 Re4 Re5 59.92(2) . . ?
Re6 Re4 Re5 60.00(2) 3_667 . ?
Re6 Re4 Re6 89.97(3) . 3_667 ?
Se5 Re4 Re5 118.47(4) 3_667 . ?
Se5 Re4 Re5 58.71(4) 3_667 3_667 ?
Se5 Re4 Re6 118.81(4) 3_667 . ?
Se5 Re4 Re6 58.48(4) 3_667 3_667 ?
Se5 Re4 Se7 89.65(6) 3_667 . ?
Se6 Re4 Re5 58.51(4) . 3_667 ?
Se6 Re4 Re5 118.45(5) . . ?
Se6 Re4 Re6 118.44(4) . 3_667 ?
Se6 Re4 Re6 58.55(4) . . ?
Se6 Re4 Se5 90.18(6) . 3_667 ?
Se6 Re4 Se7 176.21(6) . . ?
Se7 Re4 Re5 58.49(4) . . ?
Se7 Re4 Re5 118.37(4) . 3_667 ?
Se7 Re4 Re6 58.43(4) . 3_667 ?
Se7 Re4 Re6 118.39(5) . . ?
Se8 Re4 Re5 58.60(4) . . ?
Se8 Re4 Re5 118.70(4) . 3_667 ?
Se8 Re4 Re6 118.58(4) . 3_667 ?
Se8 Re4 Re6 58.59(4) . . ?
Se8 Re4 Se5 176.60(5) . 3_667 ?
Se8 Re4 Se6 90.00(6) . . ?
Se8 Re4 Se7 89.95(6) . . ?
C4 Re4 Re5 135.4(4) . . ?
C4 Re4 Re5 134.5(4) . 3_667 ?
C4 Re4 Re6 133.1(4) . . ?
C4 Re4 Re6 137.0(4) . 3_667 ?
C4 Re4 Se5 92.8(4) . 3_667 ?
C4 Re4 Se6 90.2(4) . . ?
C4 Re4 Se7 93.6(4) . . ?
C4 Re4 Se8 90.6(4) . . ?
Re4 Re5 Re4 90.00(2) 3_667 . ?
Re4 Re5 Re6 59.95(2) 3_667 3_667 ?
Re6 Re5 Re4 60.10(2) . 3_667 ?
Re6 Re5 Re4 59.94(2) . . ?
Re6 Re5 Re4 59.97(2) 3_667 . ?
Re6 Re5 Re6 89.97(3) . 3_667 ?
Se5 Re5 Re4 118.41(5) . . ?
Se5 Re5 Re4 58.53(4) . 3_667 ?
Se5 Re5 Re6 58.48(4) . . ?
Se5 Re5 Re6 118.47(4) . 3_667 ?
Se6 Re5 Re4 118.46(5) 3_667 . ?
Se6 Re5 Re4 58.54(4) 3_667 3_667 ?
Se6 Re5 Re6 118.63(4) 3_667 . ?
Se6 Re5 Re6 58.50(4) 3_667 3_667 ?
Se6 Re5 Se5 90.10(6) 3_667 . ?
Se6 Re5 Se7 89.75(6) 3_667 . ?
Se6 Re5 Se8 176.26(6) 3_667 . ?
Se7 Re5 Re4 58.55(4) . . ?
Se7 Re5 Re4 118.38(4) . 3_667 ?
Se7 Re5 Re6 58.44(4) . 3_667 ?
Se7 Re5 Re6 118.48(5) . . ?
Se7 Re5 Se5 176.25(6) . . ?
Se7 Re5 Se8 89.81(5) . . ?
Se8 Re5 Re4 58.31(4) . . ?
Se8 Re5 Re4 118.60(4) . 3_667 ?
Se8 Re5 Re6 118.27(4) . 3_667 ?
Se8 Re5 Re6 58.51(4) . . ?
Se8 Re5 Se5 90.10(5) . . ?
C5 Re5 Re4 134.0(4) . 3_667 ?
C5 Re5 Re4 136.0(4) . . ?
C5 Re5 Re6 135.2(4) . . ?
C5 Re5 Re6 134.8(4) . 3_667 ?
C5 Re5 Se5 91.3(5) . . ?
C5 Re5 Se6 90.9(4) . 3_667 ?
C5 Re5 Se7 92.4(5) . . ?
C5 Re5 Se8 92.8(4) . . ?
Re4 Re6 Re4 90.03(3) . 3_667 ?
Re4 Re6 Re5 59.94(2) . 3_667 ?
Re4 Re6 Re5 60.03(2) 3_667 3_667 ?
Re5 Re6 Re4 60.14(2) . . ?
Re5 Re6 Re4 59.95(2) . 3_667 ?
Re5 Re6 Re5 90.03(3) . 3_667 ?
Se5 Re6 Re4 58.56(4) . 3_667 ?
Se5 Re6 Re4 118.86(5) . . ?
Se5 Re6 Re5 118.59(4) . 3_667 ?
Se5 Re6 Re5 58.74(4) . . ?
Se6 Re6 Re4 118.46(5) . 3_667 ?
Se6 Re6 Re4 58.52(4) . . ?
Se6 Re6 Re5 58.44(4) . 3_667 ?
Se6 Re6 Re5 118.65(5) . . ?
Se6 Re6 Se5 176.56(6) . . ?
Se7 Re6 Re4 58.61(4) 3_667 3_667 ?
Se7 Re6 Re4 118.48(5) 3_667 . ?
Se7 Re6 Re5 118.55(5) 3_667 . ?
Se7 Re6 Re5 58.55(4) 3_667 3_667 ?
Se7 Re6 Se5 89.81(5) 3_667 . ?
Se7 Re6 Se6 89.78(5) 3_667 . ?
Se7 Re6 Se8 176.35(6) 3_667 . ?
Se8 Re6 Re4 118.55(5) . 3_667 ?
Se8 Re6 Re4 58.41(4) . . ?
Se8 Re6 Re5 118.34(5) . 3_667 ?
Se8 Re6 Re5 58.62(4) . . ?
Se8 Re6 Se5 90.33(5) . . ?
Se8 Re6 Se6 89.87(5) . . ?
C6 Re6 Re4 134.6(5) . . ?
C6 Re6 Re4 135.3(5) . 3_667 ?
C6 Re6 Re5 137.1(6) . 3_667 ?
C6 Re6 Re5 132.9(6) . . ?
C6 Re6 Se5 90.4(6) . . ?
C6 Re6 Se6 93.0(6) . . ?
C6 Re6 Se7 93.5(5) . 3_667 ?
C6 Re6 Se8 90.2(5) . . ?
Re4 Se5 Re5 62.76(4) 3_667 . ?
Re6 Se5 Re4 62.96(4) . 3_667 ?
Re6 Se5 Re5 62.78(4) . . ?
Re4 Se6 Re6 62.93(4) . . ?
Re5 Se6 Re4 62.94(4) 3_667 . ?
Re5 Se6 Re6 63.06(4) 3_667 . ?
Re5 Se7 Re4 62.97(4) . . ?
Re6 Se7 Re4 62.96(4) 3_667 . ?
Re6 Se7 Re5 63.01(4) 3_667 . ?
Re4 Se8 Re5 63.10(4) . . ?
Re4 Se8 Re6 63.00(4) . . ?
Re6 Se8 Re5 62.87(4) . . ?
C4 N4 C41 178.3(18) . . ?
C5 N5 C51 179.6(18) . . ?
C6 N6 C61 175(2) . . ?
N4 C4 Re4 177.5(14) . . ?
N5 C5 Re5 178.3(15) . . ?
N6 C6 Re6 178(2) . . ?
F2 B1 F1 100(3) . . ?
F2 B1 F3 116(3) . . ?
F2 B1 F4 116(3) . . ?
F3 B1 F1 103(2) . . ?
F3 B1 F4 116(2) . . ?
F4 B1 F1 103(3) . . ?
F5 B2 F6 111(3) . . ?
F5 B2 F7 113(2) . . ?
F5 B2 F8 105(3) . . ?
F6 B2 F7 119(3) . . ?
F8 B2 F6 101(3) . . ?
F8 B2 F7 104(3) . . ?
N6S C5S C4S 167(6) . . ?
N3S C2S C1S 178(3) . . ?
N9S C8S C7S 179(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_amd131_1
_database_code_depnum_ccdc_archive 'CCDC 1845121'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2018-05-24 deposited with the CCDC.	2019-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H9 N3 Re3 Te4), 2(B F4), 3(C3 H7 N O)'
_chemical_formula_sum            'C21 H39 B2 F8 N9 O3 Re6 Te8'
_chemical_formula_weight         2777.23
_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'
B B 0.0013 0.0007 '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'
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'
Te Te -0.5308 1.6751 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0153(4)
_cell_length_b                   24.6284(8)
_cell_length_c                   18.1398(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.3530(10)
_cell_angle_gamma                90
_cell_volume                     5262.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.612
_shelx_estimated_absorpt_T_min   0.172
_exptl_absorpt_coefficient_mu    18.153
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1514 before and 0.0581 after correction. The Ratio of minimum to maximum transmission is 0.4944. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.505
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48414
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.718
_diffrn_reflns_theta_min         1.412
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7309
_reflns_number_total             10017
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         10017
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+61.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O31S-C32S
 1.25 with sigma of 0.02
 N33S-C32S
 1.4 with sigma of 0.02
 N33S-C34S = N33S-C35S
 1.5 with sigma of 0.02
 F13-B4 = F14-B4 = F15-B4 = F16-B4
 1.38 with sigma of 0.002
 F5-B2 = F6-B2 = F7-B2 = F8-B2
 1.38 with sigma of 0.002
 F1-B1 = F3-B1 = F2-B1 = F4-B1 = F11-B3 = F10-B3 = F12-B3 = F9-B3
 1.38 with sigma of 0.002
 C34S-C32S
 2.4 with sigma of 0.04
 C35S-C32S
 2.4 with sigma of 0.04
 F10-F12
 2.28 with sigma of 0.004
 F10-F11
 2.28 with sigma of 0.004
 F10-F9
 2.28 with sigma of 0.004
 F11-F12
 2.28 with sigma of 0.004
 F12-F9
 2.28 with sigma of 0.004
 F11-F9
 2.28 with sigma of 0.004
 F13-F14
 2.28 with sigma of 0.004
 F13-F15
 2.28 with sigma of 0.004
 F13-F16
 2.28 with sigma of 0.004
 F14-F15
 2.28 with sigma of 0.004
 F14-F16
 2.28 with sigma of 0.004
 F15-F16
 2.28 with sigma of 0.004
 F3-F1
 2.28 with sigma of 0.004
 F3-F4
 2.28 with sigma of 0.004
 F3-F2
 2.28 with sigma of 0.004
 F1-F4
 2.28 with sigma of 0.004
 F2-F1
 2.28 with sigma of 0.004
 F4-F2
 2.28 with sigma of 0.004
 F5-F6
 2.28 with sigma of 0.004
 F5-F7
 2.28 with sigma of 0.004
 F5-F8
 2.28 with sigma of 0.004
 F6-F7
 2.28 with sigma of 0.004
 F6-F8
 2.28 with sigma of 0.004
 F7-F8
 2.28 with sigma of 0.004
3. Uiso/Uaniso restraints and constraints
Uiso(C34S) = Uiso(O31S) = Uiso(N33S) = Uiso(C32S) = Uiso(C35S)
Uiso(F13) = Uiso(F14) = Uiso(F15) = Uiso(F16) = Uiso(F9) = Uiso(F10) =
Uiso(F11) = Uiso(F12)
Uiso(F5) = Uiso(F2) = Uiso(F1) = Uiso(F6) = Uiso(F4) = Uiso(F7) = Uiso(F8) =
Uiso(F3)
Uiso(B1) = Uiso(B2)
Uiso(B4) = Uiso(B3)
4. Others
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(B2)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(B1)=FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(B4)=1-FVAR(2)
 Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(B3)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C12S(H12S), C32S(H32S), C22S(H22S)
5.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C), C53(H53A,H53B,H53C), C63(H63A,H63B,H63C), C14S(H14A,H14B,H14C),
 C15S(H15A,H15B,H15C), C34S(H34A,H34B,H34C), C35S(H35A,H35B,H35C), C24S(H24A,
 H24B,H24C), C25S(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.34400(4) 0.48133(2) 0.47636(2) 0.03059(11) Uani 1 1 d . . . . .
Re2 Re 0.52543(4) 0.44392(2) 0.57318(2) 0.03128(11) Uani 1 1 d . . . . .
Re3 Re 0.53015(4) 0.45027(2) 0.42585(2) 0.03064(11) Uani 1 1 d . . . . .
Te1 Te 0.39938(7) 0.37554(3) 0.47523(5) 0.0422(2) Uani 1 1 d . . . . .
Te2 Te 0.33916(7) 0.47468(4) 0.62402(4) 0.0414(2) Uani 1 1 d . . . . .
Te3 Te 0.34767(7) 0.48806(4) 0.32889(4) 0.0422(2) Uani 1 1 d . . . . .
Te4 Te 0.71154(7) 0.41292(3) 0.52364(5) 0.0423(2) Uani 1 1 d . . . . .
N12 N 0.0800(9) 0.4510(5) 0.4387(7) 0.061(3) Uani 1 1 d . . . . .
N22 N 0.5747(10) 0.3475(5) 0.6936(7) 0.067(4) Uani 1 1 d . . . . .
N32 N 0.5829(9) 0.3630(4) 0.3060(6) 0.046(3) Uani 1 1 d . . . . .
C11 C 0.1732(10) 0.4608(5) 0.4513(7) 0.042(3) Uani 1 1 d . . . . .
C13 C -0.0390(11) 0.4395(8) 0.4278(12) 0.112(8) Uani 1 1 d . . . . .
H13A H -0.0621 0.4190 0.3823 0.169 Uiso 1 1 calc GR . . . .
H13B H -0.0808 0.4730 0.4241 0.169 Uiso 1 1 calc GR . . . .
H13C H -0.0540 0.4188 0.4696 0.169 Uiso 1 1 calc GR . . . .
C21 C 0.5555(11) 0.3826(6) 0.6510(7) 0.045(3) Uani 1 1 d . . . . .
C23 C 0.6046(17) 0.3031(7) 0.7455(10) 0.097(6) Uani 1 1 d . . . . .
H23A H 0.6262 0.2722 0.7192 0.146 Uiso 1 1 calc GR . . . .
H23B H 0.5405 0.2937 0.7673 0.146 Uiso 1 1 calc GR . . . .
H23C H 0.6669 0.3136 0.7845 0.146 Uiso 1 1 calc GR . . . .
C31 C 0.5630(10) 0.3942(5) 0.3484(7) 0.043(3) Uani 1 1 d . . . . .
C33 C 0.6076(12) 0.3228(6) 0.2539(7) 0.061(4) Uani 1 1 d . . . . .
H33A H 0.6169 0.3402 0.2082 0.091 Uiso 1 1 calc GR . . . .
H33B H 0.5461 0.2973 0.2431 0.091 Uiso 1 1 calc GR . . . .
H33C H 0.6762 0.3040 0.2756 0.091 Uiso 1 1 calc GR . . . .
Re4 Re 0.44255(4) 0.45710(2) 0.07160(2) 0.03413(12) Uani 1 1 d . . . . .
Re5 Re 0.56711(4) 0.54844(2) 0.07747(2) 0.03489(12) Uani 1 1 d . . . . .
Re6 Re 0.36457(4) 0.54199(2) -0.01663(2) 0.03453(12) Uani 1 1 d . . . . .
Te5 Te 0.37547(7) 0.54803(4) 0.13281(4) 0.0452(2) Uani 1 1 d . . . . .
Te6 Te 0.64557(7) 0.46362(4) 0.16604(4) 0.0446(2) Uani 1 1 d . . . . .
Te7 Te 0.24037(7) 0.45078(4) -0.02297(5) 0.0462(2) Uani 1 1 d . . . . .
Te8 Te 0.48833(8) 0.63344(3) -0.01079(5) 0.0458(2) Uani 1 1 d . . . . .
N42 N 0.3325(9) 0.3827(5) 0.1841(6) 0.051(3) Uani 1 1 d . . . . .
N52 N 0.6879(11) 0.6299(5) 0.2059(6) 0.065(3) Uani 1 1 d . . . . .
N62 N 0.1326(10) 0.6094(5) -0.0404(6) 0.061(3) Uani 1 1 d . . . . .
C41 C 0.3740(10) 0.4084(6) 0.1462(6) 0.044(3) Uani 1 1 d . . . . .
C43 C 0.2760(14) 0.3482(6) 0.2297(8) 0.074(5) Uani 1 1 d . . . . .
H43A H 0.2165 0.3283 0.1979 0.110 Uiso 1 1 calc GR . . . .
H43B H 0.2442 0.3701 0.2641 0.110 Uiso 1 1 calc GR . . . .
H43C H 0.3298 0.3232 0.2575 0.110 Uiso 1 1 calc GR . . . .
C51 C 0.6427(11) 0.5998(5) 0.1606(7) 0.048(3) Uani 1 1 d . . . . .
C53 C 0.7469(17) 0.6655(7) 0.2626(8) 0.099(7) Uani 1 1 d . . . . .
H53A H 0.8090 0.6823 0.2451 0.149 Uiso 1 1 calc GR . . . .
H53B H 0.7755 0.6452 0.3074 0.149 Uiso 1 1 calc GR . . . .
H53C H 0.6958 0.6930 0.2734 0.149 Uiso 1 1 calc GR . . . .
C61 C 0.2166(11) 0.5866(6) -0.0330(7) 0.048(3) Uani 1 1 d . . . . .
C63 C 0.0261(14) 0.6363(9) -0.0486(11) 0.104(7) Uani 1 1 d . . . . .
H63A H -0.0270 0.6200 -0.0889 0.156 Uiso 1 1 calc GR . . . .
H63B H 0.0354 0.6740 -0.0596 0.156 Uiso 1 1 calc GR . . . .
H63C H -0.0019 0.6332 -0.0027 0.156 Uiso 1 1 calc GR . . . .
F13 F 0.472(2) 0.2593(8) 0.3826(13) 0.164(4) Uiso 0.499(13) 1 d D . P A 2
F14 F 0.3834(19) 0.2237(10) 0.2713(11) 0.164(4) Uiso 0.499(13) 1 d D . P A 2
F15 F 0.404(2) 0.1733(9) 0.3776(13) 0.164(4) Uiso 0.499(13) 1 d D . P A 2
F16 F 0.5575(14) 0.1929(10) 0.3270(16) 0.164(4) Uiso 0.499(13) 1 d D . P A 2
B4 B 0.4544(13) 0.2123(7) 0.3396(8) 0.122(10) Uiso 0.499(13) 1 d D . P A 2
F5 F -0.146(2) 0.3611(11) 0.2120(15) 0.161(4) Uiso 0.386(11) 1 d D . P B 2
F6 F 0.0302(16) 0.3280(13) 0.2574(17) 0.161(4) Uiso 0.386(11) 1 d D . P B 2
F7 F -0.122(3) 0.2719(8) 0.2419(18) 0.161(4) Uiso 0.386(11) 1 d D . P B 2
F8 F -0.097(3) 0.3354(14) 0.3341(11) 0.161(4) Uiso 0.386(11) 1 d D . P B 2
B2 B -0.0837(15) 0.3241(8) 0.2613(10) 0.094(8) Uiso 0.386(11) 1 d D . P B 2
F9 F 0.5468(16) 0.1831(10) 0.3762(13) 0.164(4) Uiso 0.501(13) 1 d D . P A 1
F10 F 0.433(2) 0.2562(7) 0.3422(15) 0.164(4) Uiso 0.501(13) 1 d D . P A 1
F11 F 0.467(2) 0.1968(11) 0.2538(9) 0.164(4) Uiso 0.501(13) 1 d D . P A 1
F12 F 0.3573(16) 0.1718(10) 0.3364(15) 0.164(4) Uiso 0.501(13) 1 d D . P A 1
B3 B 0.4511(12) 0.2020(7) 0.3272(8) 0.122(10) Uiso 0.501(13) 1 d D . P A 1
F1 F -0.0878(17) 0.3158(9) 0.1988(7) 0.161(4) Uiso 0.614(11) 1 d D . P B 1
F2 F 0.0412(11) 0.3426(8) 0.3010(11) 0.161(4) Uiso 0.614(11) 1 d D . P B 1
F3 F -0.1447(14) 0.3635(7) 0.2916(12) 0.161(4) Uiso 0.614(11) 1 d D . P B 1
F4 F -0.0856(17) 0.2764(6) 0.3119(11) 0.161(4) Uiso 0.614(11) 1 d D . P B 1
B1 B -0.0692(10) 0.3246(5) 0.2758(7) 0.094(8) Uiso 0.614(11) 1 d D . P B 1
O11S O 0.6496(19) 0.2384(10) 0.5937(13) 0.201(9) Uiso 1 1 d . . . . .
N13S N 0.7767(16) 0.2585(7) 0.5236(10) 0.105(5) Uiso 1 1 d . . . . .
C12S C 0.683(3) 0.2420(15) 0.528(2) 0.202(15) Uiso 1 1 d . . . . .
H12S H 0.6331 0.2316 0.4843 0.242 Uiso 1 1 calc R . . . .
C14S C 0.8616(18) 0.2694(9) 0.5892(12) 0.124(8) Uiso 1 1 d . . . . .
H14A H 0.8999 0.2363 0.6069 0.186 Uiso 1 1 calc GR . . . .
H14B H 0.8264 0.2844 0.6278 0.186 Uiso 1 1 calc GR . . . .
H14C H 0.9155 0.2949 0.5769 0.186 Uiso 1 1 calc GR . . . .
C15S C 0.8002(19) 0.2666(10) 0.4516(13) 0.130(8) Uiso 1 1 d . . . . .
H15A H 0.8018 0.3048 0.4415 0.194 Uiso 1 1 calc GR . . . .
H15B H 0.7423 0.2496 0.4148 0.194 Uiso 1 1 calc GR . . . .
H15C H 0.8726 0.2509 0.4493 0.194 Uiso 1 1 calc GR . . . .
O31S O 0.075(3) 0.4989(12) 0.1165(17) 0.273(8) Uiso 1 1 d D . . . .
N33S N 0.022(3) 0.5232(12) 0.210(2) 0.273(8) Uiso 1 1 d D . . . .
C32S C 0.064(4) 0.5429(13) 0.153(2) 0.273(8) Uiso 1 1 d D . . . .
H32S H 0.0811 0.5785 0.1422 0.327 Uiso 1 1 calc R . . . .
C34S C 0.004(3) 0.4659(14) 0.221(2) 0.273(8) Uiso 1 1 d D . . . .
H34A H -0.0749 0.4596 0.2200 0.409 Uiso 1 1 calc GR . . . .
H34B H 0.0481 0.4546 0.2683 0.409 Uiso 1 1 calc GR . . . .
H34C H 0.0272 0.4457 0.1811 0.409 Uiso 1 1 calc GR . . . .
C35S C -0.019(3) 0.5537(16) 0.2673(19) 0.273(8) Uiso 1 1 d D . . . .
H35A H -0.0887 0.5718 0.2450 0.409 Uiso 1 1 calc GR . . . .
H35B H 0.0360 0.5802 0.2890 0.409 Uiso 1 1 calc GR . . . .
H35C H -0.0336 0.5294 0.3058 0.409 Uiso 1 1 calc GR . . . .
O21S O 0.1205(15) 0.3378(8) 0.5591(11) 0.157(7) Uiso 1 1 d . . . . .
N23S N 0.1910(13) 0.2698(7) 0.5011(9) 0.087(4) Uiso 1 1 d . . . . .
C22S C 0.1255(19) 0.3115(10) 0.5029(13) 0.118(7) Uiso 1 1 d . . . . .
H22S H 0.0790 0.3221 0.4580 0.141 Uiso 1 1 calc R . . . .
C24S C 0.260(2) 0.2484(10) 0.5680(13) 0.137(9) Uiso 1 1 d . . . . .
H24A H 0.2427 0.2669 0.6110 0.205 Uiso 1 1 calc GR . . . .
H24B H 0.3385 0.2536 0.5663 0.205 Uiso 1 1 calc GR . . . .
H24C H 0.2448 0.2103 0.5716 0.205 Uiso 1 1 calc GR . . . .
C25S C 0.2010(19) 0.2454(10) 0.4308(12) 0.132(8) Uiso 1 1 d . . . . .
H25A H 0.1623 0.2111 0.4255 0.198 Uiso 1 1 calc GR . . . .
H25B H 0.2798 0.2399 0.4297 0.198 Uiso 1 1 calc GR . . . .
H25C H 0.1677 0.2689 0.3902 0.198 Uiso 1 1 calc GR . . . .


_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 Re2 2.6792(6) . ?
Re1 Re2 2.6856(6) 3_666 ?
Re1 Re3 2.6859(6) 3_666 ?
Re1 Re3 2.6895(6) . ?
Re1 Te1 2.6902(10) . ?
Re1 Te2 2.6956(9) . ?
Re1 Te3 2.6892(9) . ?
Re1 Te4 2.6886(10) 3_666 ?
Re1 C11 2.075(12) . ?
Re2 Re1 2.6856(6) 3_666 ?
Re2 Re3 2.6909(7) 3_666 ?
Re2 Re3 2.6888(6) . ?
Re2 Te1 2.6885(9) . ?
Re2 Te2 2.6918(9) . ?
Re2 Te3 2.6870(9) 3_666 ?
Re2 Te4 2.6800(9) . ?
Re2 C21 2.051(13) . ?
Re3 Re1 2.6859(6) 3_666 ?
Re3 Re2 2.6908(7) 3_666 ?
Re3 Te1 2.6857(9) . ?
Re3 Te2 2.6944(9) 3_666 ?
Re3 Te3 2.6924(9) . ?
Re3 Te4 2.6872(9) . ?
Re3 C31 2.062(13) . ?
Te2 Re3 2.6943(9) 3_666 ?
Te3 Re2 2.6869(9) 3_666 ?
Te4 Re1 2.6886(10) 3_666 ?
N12 C11 1.124(14) . ?
N12 C13 1.433(16) . ?
N22 C21 1.152(16) . ?
N22 C23 1.441(18) . ?
N32 C31 1.147(14) . ?
N32 C33 1.440(15) . ?
Re4 Re5 2.6872(6) 3_665 ?
Re4 Re5 2.6924(7) . ?
Re4 Re6 2.6973(6) 3_665 ?
Re4 Re6 2.6870(7) . ?
Re4 Te5 2.6927(10) . ?
Re4 Te6 2.6955(9) . ?
Re4 Te7 2.6884(9) . ?
Re4 Te8 2.6907(10) 3_665 ?
Re4 C41 2.094(13) . ?
Re5 Re4 2.6872(6) 3_665 ?
Re5 Re6 2.6881(7) . ?
Re5 Re6 2.6849(7) 3_665 ?
Re5 Te5 2.6871(9) . ?
Re5 Te6 2.6903(10) . ?
Re5 Te7 2.6886(9) 3_665 ?
Re5 Te8 2.6917(10) . ?
Re5 C51 2.039(14) . ?
Re6 Re4 2.6973(6) 3_665 ?
Re6 Re5 2.6848(7) 3_665 ?
Re6 Te5 2.6924(9) . ?
Re6 Te6 2.6925(9) 3_665 ?
Re6 Te7 2.6867(10) . ?
Re6 Te8 2.6895(10) . ?
Re6 C61 2.061(14) . ?
Te6 Re6 2.6925(9) 3_665 ?
Te7 Re5 2.6886(9) 3_665 ?
Te8 Re4 2.6907(10) 3_665 ?
N42 C41 1.121(14) . ?
N42 C43 1.446(16) . ?
N52 C51 1.160(16) . ?
N52 C53 1.429(18) . ?
N62 C61 1.141(15) . ?
N62 C63 1.422(18) . ?
F13 B4 1.3881(19) . ?
F14 B4 1.3879(19) . ?
F15 B4 1.3880(19) . ?
F16 B4 1.3880(19) . ?
F5 B2 1.3880(19) . ?
F6 B2 1.3879(19) . ?
F7 B2 1.3880(19) . ?
F8 B2 1.3880(19) . ?
F9 B3 1.3881(19) . ?
F10 B3 1.3881(19) . ?
F11 B3 1.3880(19) . ?
F12 B3 1.3880(19) . ?
F1 B1 1.3878(19) . ?
F2 B1 1.3879(19) . ?
F3 B1 1.3881(19) . ?
F4 B1 1.3878(19) . ?
O11S C12S 1.33(3) . ?
N13S C12S 1.21(3) . ?
N13S C14S 1.43(2) . ?
N13S C15S 1.40(2) . ?
O31S C32S 1.288(19) . ?
N33S C32S 1.331(18) . ?
N33S C34S 1.447(18) . ?
N33S C35S 1.448(18) . ?
O21S C22S 1.22(2) . ?
N23S C22S 1.30(2) . ?
N23S C24S 1.43(2) . ?
N23S C25S 1.44(2) . ?

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
Re2 Re1 Re2 90.091(19) . 3_666 ?
Re2 Re1 Re3 60.109(16) . . ?
Re2 Re1 Re3 60.080(17) 3_666 . ?
Re2 Re1 Re3 60.077(16) 3_666 3_666 ?
Re2 Re1 Re3 60.205(17) . 3_666 ?
Re2 Re1 Te1 119.98(3) 3_666 . ?
Re2 Re1 Te1 60.09(2) . . ?
Re2 Re1 Te2 120.17(3) 3_666 . ?
Re2 Re1 Te2 60.11(2) . . ?
Re2 Re1 Te3 59.99(2) 3_666 . ?
Re2 Re1 Te3 120.18(2) . . ?
Re2 Re1 Te4 120.20(3) . 3_666 ?
Re2 Re1 Te4 59.83(2) 3_666 3_666 ?
Re3 Re1 Re3 90.316(18) 3_666 . ?
Re3 Re1 Te1 59.90(2) . . ?
Re3 Re1 Te1 120.30(3) 3_666 . ?
Re3 Re1 Te2 60.09(2) 3_666 . ?
Re3 Re1 Te2 120.22(3) . . ?
Re3 Re1 Te3 120.06(3) 3_666 . ?
Re3 Re1 Te4 60.00(2) 3_666 3_666 ?
Te1 Re1 Te2 90.14(3) . . ?
Te3 Re1 Re3 60.07(2) . . ?
Te3 Re1 Te1 89.98(3) . . ?
Te3 Re1 Te2 179.70(3) . . ?
Te4 Re1 Re3 119.90(3) 3_666 . ?
Te4 Re1 Te1 179.57(3) 3_666 . ?
Te4 Re1 Te2 90.29(3) 3_666 . ?
Te4 Re1 Te3 89.60(3) 3_666 . ?
C11 Re1 Re2 135.4(3) . 3_666 ?
C11 Re1 Re2 134.5(3) . . ?
C11 Re1 Re3 134.5(3) . 3_666 ?
C11 Re1 Re3 135.1(3) . . ?
C11 Re1 Te1 89.9(3) . . ?
C11 Re1 Te2 89.4(3) . . ?
C11 Re1 Te3 90.4(3) . . ?
C11 Re1 Te4 90.1(3) . 3_666 ?
Re1 Re2 Re1 89.908(18) . 3_666 ?
Re1 Re2 Re3 60.019(17) . 3_666 ?
Re1 Re2 Re3 59.968(16) 3_666 . ?
Re1 Re2 Re3 60.135(16) . . ?
Re1 Re2 Re3 60.032(16) 3_666 3_666 ?
Re1 Re2 Te1 119.89(2) 3_666 . ?
Re1 Re2 Te1 60.16(2) . . ?
Re1 Re2 Te2 120.11(3) 3_666 . ?
Re1 Re2 Te2 60.25(2) . . ?
Re1 Re2 Te3 120.10(3) . 3_666 ?
Re1 Re2 Te3 60.07(2) 3_666 3_666 ?
Re1 Re2 Te4 120.20(2) . . ?
Re3 Re2 Re3 90.224(19) . 3_666 ?
Re3 Re2 Te2 60.07(2) 3_666 . ?
Re3 Re2 Te2 120.38(3) . . ?
Te1 Re2 Re3 59.93(2) . . ?
Te1 Re2 Re3 120.17(3) . 3_666 ?
Te1 Re2 Te2 90.26(3) . . ?
Te3 Re2 Re3 60.09(2) 3_666 3_666 ?
Te3 Re2 Re3 120.04(3) 3_666 . ?
Te3 Re2 Te1 179.71(3) 3_666 . ?
Te3 Re2 Te2 90.00(3) 3_666 . ?
Te4 Re2 Re1 60.14(2) . 3_666 ?
Te4 Re2 Re3 120.17(3) . 3_666 ?
Te4 Re2 Re3 60.07(2) . . ?
Te4 Re2 Te1 89.92(3) . . ?
Te4 Re2 Te2 179.54(3) . . ?
Te4 Re2 Te3 89.83(3) . 3_666 ?
C21 Re2 Re1 134.4(4) . 3_666 ?
C21 Re2 Re1 135.7(4) . . ?
C21 Re2 Re3 136.0(4) . 3_666 ?
C21 Re2 Re3 133.8(3) . . ?
C21 Re2 Te1 89.6(4) . . ?
C21 Re2 Te2 91.0(3) . . ?
C21 Re2 Te3 90.2(4) . 3_666 ?
C21 Re2 Te4 88.6(3) . . ?
Re1 Re3 Re1 89.683(18) 3_666 . ?
Re1 Re3 Re2 59.956(16) 3_666 . ?
Re1 Re3 Re2 59.776(17) 3_666 3_666 ?
Re1 Re3 Re2 59.887(16) . 3_666 ?
Re1 Re3 Te2 119.87(3) . 3_666 ?
Re1 Re3 Te2 60.14(2) 3_666 3_666 ?
Re1 Re3 Te3 119.66(3) 3_666 . ?
Re1 Re3 Te3 59.96(2) . . ?
Re1 Re3 Te4 60.05(2) 3_666 . ?
Re2 Re3 Re1 59.756(16) . . ?
Re2 Re3 Re2 89.776(19) . 3_666 ?
Re2 Re3 Te2 59.98(2) 3_666 3_666 ?
Re2 Re3 Te2 120.09(3) . 3_666 ?
Re2 Re3 Te3 59.89(2) 3_666 . ?
Re2 Re3 Te3 119.71(2) . . ?
Te1 Re3 Re1 60.06(2) . . ?
Te1 Re3 Re1 119.99(3) . 3_666 ?
Te1 Re3 Re2 60.03(2) . . ?
Te1 Re3 Re2 119.95(3) . 3_666 ?
Te1 Re3 Te2 179.83(4) . 3_666 ?
Te1 Re3 Te3 90.00(3) . . ?
Te1 Re3 Te4 89.83(3) . . ?
Te3 Re3 Te2 89.83(3) . 3_666 ?
Te4 Re3 Re1 119.56(2) . . ?
Te4 Re3 Re2 59.80(2) . . ?
Te4 Re3 Re2 119.82(3) . 3_666 ?
Te4 Re3 Te2 90.34(3) . 3_666 ?
Te4 Re3 Te3 179.50(3) . . ?
C31 Re3 Re1 135.3(3) . 3_666 ?
C31 Re3 Re1 134.9(3) . . ?
C31 Re3 Re2 137.2(3) . 3_666 ?
C31 Re3 Re2 133.0(3) . . ?
C31 Re3 Te1 88.4(3) . . ?
C31 Re3 Te2 91.6(3) . 3_666 ?
C31 Re3 Te3 91.6(3) . . ?
C31 Re3 Te4 88.9(3) . . ?
Re2 Te1 Re1 59.75(2) . . ?
Re3 Te1 Re1 60.04(2) . . ?
Re3 Te1 Re2 60.04(2) . . ?
Re2 Te2 Re1 59.65(2) . . ?
Re2 Te2 Re3 59.95(2) . 3_666 ?
Re3 Te2 Re1 59.78(2) 3_666 . ?
Re1 Te3 Re3 59.97(2) . . ?
Re2 Te3 Re1 59.94(2) 3_666 . ?
Re2 Te3 Re3 60.03(2) 3_666 . ?
Re2 Te4 Re1 60.03(2) . 3_666 ?
Re2 Te4 Re3 60.13(2) . . ?
Re3 Te4 Re1 59.95(2) . 3_666 ?
C11 N12 C13 176.1(16) . . ?
C21 N22 C23 176.8(16) . . ?
C31 N32 C33 178.7(13) . . ?
N12 C11 Re1 178.0(12) . . ?
N22 C21 Re2 178.0(12) . . ?
N32 C31 Re3 179.0(12) . . ?
Re5 Re4 Re5 89.755(19) 3_665 . ?
Re5 Re4 Re6 59.755(17) . 3_665 ?
Re5 Re4 Re6 59.897(17) 3_665 3_665 ?
Re5 Re4 Te5 120.00(3) 3_665 . ?
Re5 Re4 Te5 59.87(2) . . ?
Re5 Re4 Te6 59.91(2) . . ?
Re5 Re4 Te6 119.80(3) 3_665 . ?
Re5 Re4 Te7 60.02(2) 3_665 . ?
Re5 Re4 Te8 60.07(2) 3_665 3_665 ?
Re6 Re4 Re5 59.959(17) . . ?
Re6 Re4 Re5 59.944(17) . 3_665 ?
Re6 Re4 Re6 89.86(2) . 3_665 ?
Re6 Re4 Te5 60.06(2) . . ?
Re6 Re4 Te6 119.87(3) . . ?
Re6 Re4 Te7 59.98(2) . . ?
Re6 Re4 Te8 120.01(3) . 3_665 ?
Te5 Re4 Re6 119.62(3) . 3_665 ?
Te5 Re4 Te6 89.73(3) . . ?
Te6 Re4 Re6 59.90(2) . 3_665 ?
Te7 Re4 Re5 119.93(3) . . ?
Te7 Re4 Re6 119.92(3) . 3_665 ?
Te7 Re4 Te5 90.29(3) . . ?
Te7 Re4 Te6 179.79(4) . . ?
Te7 Re4 Te8 90.20(3) . 3_665 ?
Te8 Re4 Re5 119.64(3) 3_665 . ?
Te8 Re4 Re6 59.89(2) 3_665 3_665 ?
Te8 Re4 Te5 179.45(3) 3_665 . ?
Te8 Re4 Te6 89.78(3) 3_665 . ?
C41 Re4 Re5 132.6(3) . 3_665 ?
C41 Re4 Re5 137.7(3) . . ?
C41 Re4 Re6 136.0(4) . 3_665 ?
C41 Re4 Re6 134.0(4) . . ?
C41 Re4 Te5 91.3(4) . . ?
C41 Re4 Te6 92.6(3) . . ?
C41 Re4 Te7 87.6(3) . . ?
C41 Re4 Te8 89.0(4) . 3_665 ?
Re4 Re5 Re4 90.244(19) 3_665 . ?
Re4 Re5 Re6 60.239(16) 3_665 . ?
Re4 Re5 Te6 120.15(3) 3_665 . ?
Re4 Re5 Te7 60.01(2) 3_665 3_665 ?
Re4 Re5 Te8 60.03(2) 3_665 . ?
Re6 Re5 Re4 59.921(17) . . ?
Re6 Re5 Re4 60.026(17) 3_665 3_665 ?
Re6 Re5 Re4 60.213(17) 3_665 . ?
Re6 Re5 Re6 90.10(2) 3_665 . ?
Re6 Re5 Te5 120.28(3) 3_665 . ?
Re6 Re5 Te6 120.02(3) . . ?
Re6 Re5 Te6 60.12(2) 3_665 . ?
Re6 Re5 Te7 120.25(3) . 3_665 ?
Re6 Re5 Te7 60.00(2) 3_665 3_665 ?
Re6 Re5 Te8 120.06(3) 3_665 . ?
Re6 Re5 Te8 59.99(2) . . ?
Te5 Re5 Re4 60.07(2) . . ?
Te5 Re5 Re4 120.36(3) . 3_665 ?
Te5 Re5 Re6 60.12(2) . . ?
Te5 Re5 Te6 89.96(3) . . ?
Te5 Re5 Te7 179.59(3) . 3_665 ?
Te5 Re5 Te8 89.90(3) . . ?
Te6 Re5 Re4 60.10(2) . . ?
Te6 Re5 Te8 179.82(3) . . ?
Te7 Re5 Re4 120.21(3) 3_665 . ?
Te7 Re5 Te6 89.97(3) 3_665 . ?
Te7 Re5 Te8 90.17(3) 3_665 . ?
Te8 Re5 Re4 119.91(3) . . ?
C51 Re5 Re4 135.3(4) . . ?
C51 Re5 Re4 134.4(4) . 3_665 ?
C51 Re5 Re6 136.2(4) . . ?
C51 Re5 Re6 133.7(4) . 3_665 ?
C51 Re5 Te5 90.9(4) . . ?
C51 Re5 Te6 89.3(4) . . ?
C51 Re5 Te7 88.7(4) . 3_665 ?
C51 Re5 Te8 90.6(4) . . ?
Re4 Re6 Re4 90.14(2) . 3_665 ?
Re4 Re6 Re5 60.120(17) . . ?
Re4 Re6 Te5 60.07(2) . . ?
Re4 Re6 Te6 120.07(3) . 3_665 ?
Re4 Re6 Te8 120.19(3) . . ?
Re5 Re6 Re4 60.031(17) 3_665 . ?
Re5 Re6 Re4 59.865(17) . 3_665 ?
Re5 Re6 Re4 60.031(17) 3_665 3_665 ?
Re5 Re6 Re5 89.90(2) 3_665 . ?
Re5 Re6 Te5 59.92(2) . . ?
Re5 Re6 Te5 120.10(3) 3_665 . ?
Re5 Re6 Te6 119.88(3) . 3_665 ?
Re5 Re6 Te6 60.04(2) 3_665 3_665 ?
Re5 Re6 Te7 60.07(2) 3_665 . ?
Re5 Re6 Te8 119.96(3) 3_665 . ?
Re5 Re6 Te8 60.07(2) . . ?
Te5 Re6 Re4 119.79(3) . 3_665 ?
Te5 Re6 Te6 179.70(4) . 3_665 ?
Te6 Re6 Re4 60.01(2) 3_665 3_665 ?
Te7 Re6 Re4 60.04(2) . . ?
Te7 Re6 Re4 120.10(3) . 3_665 ?
Te7 Re6 Re5 120.16(3) . . ?
Te7 Re6 Te5 90.33(3) . . ?
Te7 Re6 Te6 89.96(3) . 3_665 ?
Te7 Re6 Te8 179.77(4) . . ?
Te8 Re6 Re4 59.93(2) . 3_665 ?
Te8 Re6 Te5 89.84(3) . . ?
Te8 Re6 Te6 89.87(3) . 3_665 ?
C61 Re6 Re4 136.2(4) . 3_665 ?
C61 Re6 Re4 133.6(4) . . ?
C61 Re6 Re5 135.0(4) . . ?
C61 Re6 Re5 135.0(4) . 3_665 ?
C61 Re6 Te5 89.1(3) . . ?
C61 Re6 Te6 90.9(3) . 3_665 ?
C61 Re6 Te7 89.0(4) . . ?
C61 Re6 Te8 90.8(4) . . ?
Re5 Te5 Re4 60.06(2) . . ?
Re5 Te5 Re6 59.96(2) . . ?
Re6 Te5 Re4 59.87(2) . . ?
Re5 Te6 Re4 59.99(2) . . ?
Re5 Te6 Re6 59.84(2) . 3_665 ?
Re6 Te6 Re4 60.08(2) 3_665 . ?
Re4 Te7 Re5 59.97(2) . 3_665 ?
Re6 Te7 Re4 59.99(2) . . ?
Re6 Te7 Re5 59.93(2) . 3_665 ?
Re4 Te8 Re5 59.90(2) 3_665 . ?
Re6 Te8 Re4 60.18(2) . 3_665 ?
Re6 Te8 Re5 59.94(2) . . ?
C41 N42 C43 177.2(14) . . ?
C51 N52 C53 177.8(16) . . ?
C61 N62 C63 178.0(17) . . ?
N42 C41 Re4 176.8(11) . . ?
N52 C51 Re5 177.4(12) . . ?
N62 C61 Re6 176.9(13) . . ?
F14 B4 F13 109.5(3) . . ?
F15 B4 F13 109.5(3) . . ?
F15 B4 F14 109.5(3) . . ?
F15 B4 F16 109.5(3) . . ?
F16 B4 F13 109.4(3) . . ?
F16 B4 F14 109.5(3) . . ?
F6 B2 F5 109.5(3) . . ?
F6 B2 F7 109.4(3) . . ?
F6 B2 F8 109.6(3) . . ?
F7 B2 F5 109.5(3) . . ?
F8 B2 F5 109.4(3) . . ?
F8 B2 F7 109.4(3) . . ?
F9 B3 F10 109.6(3) . . ?
F11 B3 F9 109.4(3) . . ?
F11 B3 F10 109.4(3) . . ?
F12 B3 F9 109.4(3) . . ?
F12 B3 F10 109.5(3) . . ?
F12 B3 F11 109.5(3) . . ?
F1 B1 F2 109.6(3) . . ?
F1 B1 F3 109.5(3) . . ?
F1 B1 F4 109.4(3) . . ?
F2 B1 F3 109.4(3) . . ?
F2 B1 F4 109.4(3) . . ?
F4 B1 F3 109.5(3) . . ?
C12S N13S C14S 122(3) . . ?
C12S N13S C15S 118(3) . . ?
C15S N13S C14S 120.3(19) . . ?
N13S C12S O11S 122(3) . . ?
C32S N33S C34S 123(3) . . ?
C32S N33S C35S 127(3) . . ?
C34S N33S C35S 109(3) . . ?
O31S C32S N33S 101(3) . . ?
C22S N23S C24S 121.6(19) . . ?
C22S N23S C25S 120.7(19) . . ?
C24S N23S C25S 117.6(18) . . ?
O21S C22S N23S 125(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_amd411_1
_database_code_depnum_ccdc_archive 'CCDC 1845120'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2018-05-24 deposited with the CCDC.	2019-09-11 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H18 N6 Re6 S8, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C18 H24 F6 N8 O6 Re6 S10'
_chemical_formula_weight         2000.25
_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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.8829(13)
_cell_length_b                   11.7447(7)
_cell_length_c                   16.8444(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4527.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.352
_shelx_estimated_absorpt_T_min   0.069
_exptl_absorpt_coefficient_mu    16.506
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.2444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1515 before and 0.0670 after correction. The Ratio of minimum to maximum transmission is 0.3277. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.935
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48639
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3327
_reflns_number_total             3987
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.932
_refine_diff_density_min         -2.301
_refine_diff_density_rms         0.359
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+435.4167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1653
_refine_special_details          ?
# start Validation Reply Form
_vrf_PLAT342_amd411_1            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.07 Ang.
RESPONSE: The compound loses solvent molecules which results in cracking
of the crystals and slight disorientation of domains as indicated by reconstructions
in reciprocal lattice space. Consequently, relatively low precision of C--N bonds
is observed in the structure.
;
_vrf_PLAT971_amd411_1            
;
PROBLEM: Check Calcd Resid. Dens. 1.13A From Re02 3.17 eA-3
RESPONSE: The compound loses solvent molecules which results in cracking
of the crystals and slight disorientation of domains as indicated by reconstructions
in reciprocal lattice space. Consequently, some artefact residual peaks are present. 
;
# end Validation Reply Form
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Free rotating group:
 N1S(C2S,C3S)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C3S(H3SA,H3SB,
 H3SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.55369(4) 0.96421(8) 0.42242(5) 0.0326(3) Uani 1 1 d . . . . .
Re2 Re 0.46698(4) 0.85775(8) 0.48938(5) 0.0333(3) Uani 1 1 d . . . . .
Re3 Re 0.54983(4) 0.94438(8) 0.57620(5) 0.0331(3) Uani 1 1 d . . . . .
S1 S 0.5660(3) 0.7840(5) 0.4888(4) 0.0379(13) Uani 1 1 d . . . . .
S2 S 0.4737(3) 0.8865(5) 0.3471(3) 0.0344(13) Uani 1 1 d . . . . .
S3 S 0.4657(3) 0.8490(5) 0.6326(3) 0.0368(13) Uani 1 1 d . . . . .
S4 S 0.3730(3) 0.9515(5) 0.4910(4) 0.0383(13) Uani 1 1 d . . . . .
N12 N 0.6472(9) 0.8926(18) 0.2856(13) 0.044(5) Uani 1 1 d . . . . .
N22 N 0.4089(13) 0.6108(19) 0.4626(15) 0.064(7) Uani 1 1 d . . . . .
N32 N 0.6342(11) 0.8444(19) 0.7116(15) 0.053(6) Uani 1 1 d . . . . .
C11 C 0.6144(9) 0.929(2) 0.3338(13) 0.033(5) Uani 1 1 d . . . . .
C13 C 0.6857(15) 0.858(3) 0.2255(18) 0.069(9) Uani 1 1 d . . . . .
H13A H 0.6690 0.8757 0.1746 0.103 Uiso 1 1 calc GR . . . .
H13B H 0.6923 0.7777 0.2293 0.103 Uiso 1 1 calc GR . . . .
H13C H 0.7222 0.8978 0.2312 0.103 Uiso 1 1 calc GR . . . .
C21 C 0.4283(14) 0.694(2) 0.4727(15) 0.054(7) Uani 1 1 d . . . . .
C23 C 0.384(2) 0.499(3) 0.446(3) 0.112(16) Uani 1 1 d . . . . .
H23A H 0.3539 0.5065 0.4058 0.167 Uiso 1 1 calc GR . . . .
H23B H 0.3667 0.4682 0.4932 0.167 Uiso 1 1 calc GR . . . .
H23C H 0.4137 0.4487 0.4267 0.167 Uiso 1 1 calc GR . . . .
C31 C 0.6084(12) 0.881(3) 0.6650(14) 0.047(7) Uani 1 1 d . . . . .
C33 C 0.6762(16) 0.805(3) 0.770(2) 0.077(10) Uani 1 1 d . . . . .
H33A H 0.6837 0.7253 0.7618 0.115 Uiso 1 1 calc GR . . . .
H33B H 0.6606 0.8162 0.8223 0.115 Uiso 1 1 calc GR . . . .
H33C H 0.7119 0.8469 0.7644 0.115 Uiso 1 1 calc GR . . . .
S41 S 0.6619(5) 0.5377(9) 0.3173(7) 0.088(3) Uani 1 1 d . . . . .
F46 F 0.5536(18) 0.542(5) 0.354(3) 0.25(3) Uani 1 1 d . . . . .
F47 F 0.5693(16) 0.449(3) 0.257(2) 0.166(14) Uani 1 1 d . . . . .
F48 F 0.5719(17) 0.628(3) 0.251(3) 0.192(18) Uani 1 1 d . . . . .
O42 O 0.670(3) 0.438(4) 0.365(3) 0.23(3) Uani 1 1 d . . . . .
O43 O 0.6872(16) 0.535(4) 0.247(3) 0.159(17) Uani 1 1 d . . . . .
O44 O 0.6702(17) 0.644(3) 0.359(3) 0.166(17) Uani 1 1 d . . . . .
C45 C 0.590(3) 0.531(6) 0.297(4) 0.13(2) Uani 1 1 d . . . . .
N1S N 0.729(2) 0.697(4) 0.591(3) 0.19(2) Uiso 1 1 d . . . . .
C2S C 0.7358(13) 0.750(3) 0.535(3) 0.129(18) Uiso 1 1 d G . . . .
C3S C 0.744(2) 0.817(5) 0.463(3) 0.16(2) Uiso 1 1 d G . . . .
H3SA H 0.7688 0.7754 0.4273 0.243 Uiso 1 1 calc GR . . . .
H3SB H 0.7624 0.8879 0.4766 0.243 Uiso 1 1 calc GR . . . .
H3SC H 0.7071 0.8307 0.4389 0.243 Uiso 1 1 calc GR . . . .


_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 Re2 2.6084(12) 5_676 ?
Re1 Re2 2.6024(13) . ?
Re1 Re3 2.6008(12) 5_676 ?
Re1 Re3 2.6023(12) . ?
Re1 S1 2.410(6) . ?
Re1 S2 2.406(6) . ?
Re1 S3 2.423(6) 5_676 ?
Re1 S4 2.433(6) 5_676 ?
Re1 C11 2.08(2) . ?
Re2 Re1 2.6084(12) 5_676 ?
Re2 Re3 2.6016(13) 5_676 ?
Re2 Re3 2.6015(13) . ?
Re2 S1 2.425(6) . ?
Re2 S2 2.426(6) . ?
Re2 S3 2.415(6) . ?
Re2 S4 2.416(6) . ?
Re2 C21 2.13(3) . ?
Re3 Re1 2.6008(12) 5_676 ?
Re3 Re2 2.6016(13) 5_676 ?
Re3 S1 2.420(6) . ?
Re3 S2 2.430(6) 5_676 ?
Re3 S3 2.421(6) . ?
Re3 S4 2.428(6) 5_676 ?
Re3 C31 2.14(3) . ?
S2 Re3 2.430(6) 5_676 ?
S3 Re1 2.423(6) 5_676 ?
S4 Re1 2.433(6) 5_676 ?
S4 Re3 2.428(6) 5_676 ?
N12 C11 1.19(3) . ?
N12 C13 1.40(3) . ?
N22 C21 1.09(3) . ?
N22 C23 1.46(4) . ?
N32 C31 1.07(3) . ?
N32 C33 1.45(4) . ?
S41 O42 1.44(4) . ?
S41 O43 1.33(4) . ?
S41 O44 1.44(4) . ?
S41 C45 1.68(6) . ?
F46 C45 1.28(6) . ?
F47 C45 1.27(6) . ?
F48 C45 1.43(7) . ?
N1S C2S 1.1371 . ?
C2S C3S 1.4560 . ?

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
Re2 Re1 Re2 90.00(4) . 5_676 ?
Re3 Re1 Re2 59.91(3) . 5_676 ?
Re3 Re1 Re2 59.92(4) 5_676 5_676 ?
Re3 Re1 Re2 60.00(3) 5_676 . ?
Re3 Re1 Re2 59.98(4) . . ?
Re3 Re1 Re3 89.83(4) 5_676 . ?
S1 Re1 Re2 117.46(15) . 5_676 ?
S1 Re1 Re2 57.71(15) . . ?
S1 Re1 Re3 57.57(15) . . ?
S1 Re1 Re3 117.67(15) . 5_676 ?
S1 Re1 S3 173.8(2) . 5_676 ?
S1 Re1 S4 90.0(2) . 5_676 ?
S2 Re1 Re2 57.77(14) . . ?
S2 Re1 Re2 117.80(15) . 5_676 ?
S2 Re1 Re3 57.90(14) . 5_676 ?
S2 Re1 Re3 117.72(14) . . ?
S2 Re1 S1 90.0(2) . . ?
S2 Re1 S3 90.1(2) . 5_676 ?
S2 Re1 S4 174.0(2) . 5_676 ?
S3 Re1 Re2 57.23(14) 5_676 5_676 ?
S3 Re1 Re2 117.45(15) 5_676 . ?
S3 Re1 Re3 117.11(14) 5_676 . ?
S3 Re1 Re3 57.49(15) 5_676 5_676 ?
S3 Re1 S4 89.3(2) 5_676 5_676 ?
S4 Re1 Re2 117.48(15) 5_676 . ?
S4 Re1 Re2 57.15(14) 5_676 5_676 ?
S4 Re1 Re3 117.04(14) 5_676 5_676 ?
S4 Re1 Re3 57.55(14) 5_676 . ?
C11 Re1 Re2 133.7(7) . 5_676 ?
C11 Re1 Re2 136.3(7) . . ?
C11 Re1 Re3 135.9(5) . . ?
C11 Re1 Re3 134.2(6) . 5_676 ?
C11 Re1 S1 94.5(7) . . ?
C11 Re1 S2 93.0(6) . . ?
C11 Re1 S3 91.7(7) . 5_676 ?
C11 Re1 S4 93.0(6) . 5_676 ?
Re1 Re2 Re1 90.00(4) . 5_676 ?
Re3 Re2 Re1 59.93(3) 5_676 5_676 ?
Re3 Re2 Re1 60.01(4) . . ?
Re3 Re2 Re1 59.97(3) 5_676 . ?
Re3 Re2 Re1 59.90(3) . 5_676 ?
Re3 Re2 Re3 89.83(4) . 5_676 ?
S1 Re2 Re1 57.17(15) . . ?
S1 Re2 Re1 117.28(15) . 5_676 ?
S1 Re2 Re3 57.42(14) . . ?
S1 Re2 Re3 117.10(15) . 5_676 ?
S1 Re2 S2 89.2(2) . . ?
S2 Re2 Re1 57.06(14) . . ?
S2 Re2 Re1 117.57(14) . 5_676 ?
S2 Re2 Re3 117.04(15) . . ?
S2 Re2 Re3 57.68(14) . 5_676 ?
S3 Re2 Re1 57.52(14) . 5_676 ?
S3 Re2 Re1 117.55(16) . . ?
S3 Re2 Re3 117.42(15) . 5_676 ?
S3 Re2 Re3 57.57(15) . . ?
S3 Re2 S1 90.0(2) . . ?
S3 Re2 S2 173.7(2) . . ?
S3 Re2 S4 89.8(2) . . ?
S4 Re2 Re1 117.69(15) . . ?
S4 Re2 Re1 57.77(15) . 5_676 ?
S4 Re2 Re3 57.74(15) . 5_676 ?
S4 Re2 Re3 117.63(15) . . ?
S4 Re2 S1 173.8(2) . . ?
S4 Re2 S2 90.3(2) . . ?
C21 Re2 Re1 136.2(7) . 5_676 ?
C21 Re2 Re1 133.8(7) . . ?
C21 Re2 Re3 136.7(8) . . ?
C21 Re2 Re3 133.4(8) . 5_676 ?
C21 Re2 S1 93.7(9) . . ?
C21 Re2 S2 91.3(7) . . ?
C21 Re2 S3 95.0(7) . . ?
C21 Re2 S4 92.5(9) . . ?
Re1 Re3 Re1 90.17(4) 5_676 . ?
Re1 Re3 Re2 60.03(4) 5_676 5_676 ?
Re1 Re3 Re2 60.18(4) 5_676 . ?
Re2 Re3 Re1 60.01(4) . . ?
Re2 Re3 Re1 60.16(3) 5_676 . ?
Re2 Re3 Re2 90.17(4) . 5_676 ?
S1 Re3 Re1 57.23(14) . . ?
S1 Re3 Re1 117.76(15) . 5_676 ?
S1 Re3 Re2 57.62(15) . . ?
S1 Re3 Re2 117.37(14) . 5_676 ?
S1 Re3 S2 173.7(2) . 5_676 ?
S1 Re3 S3 90.0(2) . . ?
S1 Re3 S4 89.8(2) . 5_676 ?
S2 Re3 Re1 117.63(14) 5_676 . ?
S2 Re3 Re1 57.03(14) 5_676 5_676 ?
S2 Re3 Re2 117.19(15) 5_676 . ?
S2 Re3 Re2 57.52(14) 5_676 5_676 ?
S3 Re3 Re1 117.34(15) . . ?
S3 Re3 Re1 57.56(15) . 5_676 ?
S3 Re3 Re2 117.55(15) . 5_676 ?
S3 Re3 Re2 57.35(14) . . ?
S3 Re3 S2 89.6(2) . 5_676 ?
S3 Re3 S4 173.8(2) . 5_676 ?
S4 Re3 Re1 117.30(15) 5_676 5_676 ?
S4 Re3 Re1 57.72(15) 5_676 . ?
S4 Re3 Re2 57.29(15) 5_676 5_676 ?
S4 Re3 Re2 117.69(15) 5_676 . ?
S4 Re3 S2 89.9(2) 5_676 5_676 ?
C31 Re3 Re1 134.8(6) . . ?
C31 Re3 Re1 135.0(6) . 5_676 ?
C31 Re3 Re2 134.4(8) . 5_676 ?
C31 Re3 Re2 135.4(8) . . ?
C31 Re3 S1 93.3(7) . . ?
C31 Re3 S2 93.0(7) . 5_676 ?
C31 Re3 S3 93.5(8) . . ?
C31 Re3 S4 92.7(8) . 5_676 ?
Re1 S1 Re2 65.12(15) . . ?
Re1 S1 Re3 65.20(15) . . ?
Re3 S1 Re2 64.95(15) . . ?
Re1 S2 Re2 65.17(15) . . ?
Re1 S2 Re3 65.06(15) . 5_676 ?
Re2 S2 Re3 64.80(15) . 5_676 ?
Re2 S3 Re1 65.25(15) . 5_676 ?
Re2 S3 Re3 65.08(15) . . ?
Re3 S3 Re1 64.94(15) . 5_676 ?
Re2 S4 Re1 65.09(16) . 5_676 ?
Re2 S4 Re3 64.96(15) . 5_676 ?
Re3 S4 Re1 64.74(16) 5_676 5_676 ?
C11 N12 C13 176(3) . . ?
C21 N22 C23 178(3) . . ?
C31 N32 C33 172(3) . . ?
N12 C11 Re1 171(2) . . ?
N22 C21 Re2 179(3) . . ?
N32 C31 Re3 175(3) . . ?
O42 S41 O44 114(3) . . ?
O42 S41 C45 101(4) . . ?
O43 S41 O42 116(3) . . ?
O43 S41 O44 114(3) . . ?
O43 S41 C45 104(3) . . ?
O44 S41 C45 106(3) . . ?
F46 C45 S41 118(5) . . ?
F46 C45 F48 98(5) . . ?
F47 C45 S41 121(4) . . ?
F47 C45 F46 103(6) . . ?
F47 C45 F48 102(5) . . ?
F48 C45 S41 111(5) . . ?
N1S C2S C3S 179.03(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
