# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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. 
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data_pr950_s2_pl
_database_code_depnum_ccdc_archive 'CCDC 2374493'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2022-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C18 N18 Re7 S8), 7(Cs), 10.1(O H2)'
_chemical_formula_sum            'C18 Cs7 N18 O10.1 H20.2 Re7 S8'
_chemical_formula_weight         3140.58
_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'
Cs Cs -0.3680 2.1192 '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      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'

_cell_length_a                   18.9117(5)
_cell_length_b                   18.9117(5)
_cell_length_c                   31.6241(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9795.1(6)
_cell_formula_units_Z            6.00012
_cell_measurement_reflns_used    9520
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    17.072
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1072 before and 0.0430 after correction. The Ratio of minimum to maximum transmission is 0.6089. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             8117
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0660
0.00 1.00 0.00 0.1440
1.00 1.00 1.00 0.1410
0.00 0.00 1.00 0.0430
0.00 0.00 -1.00 0.0330
-1.00 -1.00 1.00 0.0990
1.00 1.00 -1.00 0.1300
-1.00 1.00 1.00 0.0700
1.00 -1.00 -1.00 0.1000
1.00 0.00 0.00 0.1050
-1.00 0.00 0.00 0.1200
1.00 -1.00 0.00 0.1030
-1.00 1.00 -1.00 0.0760
1.00 0.00 1.00 0.0990
1.00 0.00 -1.00 0.0920

_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            14361
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_min         2.569
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2235
_reflns_number_total             2574
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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         2.007
_refine_diff_density_min         -2.186
_refine_diff_density_rms         0.314
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2574
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.102
_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)+(0.0280P)²+1009.0380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 1*[Sof(Cs2)]+1*[Sof(Cs3)]+1*[Sof(Cs4)]=0.666667 with esd of 0.0001
 1*[Sof(Cs4)]+1*[Sof(O3)]=0.5 with esd of 0.00001
 1*[Sof(Cs2)]+1*[Sof(Cs4)]+1*[Sof(O4)]=1 with esd of 0.0001
 Sof(Re3A)=0.16666*(1-FVAR(7))
 Sof(Re3)=0.16666*FVAR(7)
 Fixed Sof: Cs1(0.5) O1(0.16667) O5(0.33333) O2(0.33333) O6(0.05556)
;
_atom_sites_solution_hydrogens   .
_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 0.04847(2) -0.04847(2) 0.20658(2) 0.01983(18) Uani 1 2 d S T P . .
Re2 Re -0.04856(2) 0.04856(2) 0.38418(2) 0.01706(17) Uani 1 2 d S T P . .
Re3 Re 0.000000 0.000000 0.31339(3) 0.0173(3) Uani 0.978(5) 6 d S T P A 1
Re3A Re 0.000000 0.000000 0.2804(16) 0.022(16) Uiso 0.022(5) 6 d S T P A 2
S1 S 0.000000 0.000000 0.1516(2) 0.0260(15) Uani 1 6 d S T P A .
S2 S -0.05508(13) -0.1102(3) 0.25866(11) 0.0211(8) Uani 1 2 d S T P A .
S3 S -0.1309(3) -0.06543(13) 0.34157(11) 0.0216(8) Uani 1 2 d S T P A .
S4 S 0.000000 0.000000 0.43865(19) 0.0165(12) Uani 1 6 d S T P A .
N11 N 0.1351(5) -0.1351(5) 0.2594(5) 0.050(5) Uani 1 2 d S T P . .
N12 N 0.2129(9) 0.0132(8) 0.1519(4) 0.047(3) Uani 1 1 d . . . . .
N21 N 0.0080(7) 0.2124(7) 0.4409(3) 0.028(2) Uani 1 1 d . . . . .
N22 N -0.1369(6) 0.1369(6) 0.3351(5) 0.039(4) Uani 1 2 d S T P . .
C11 C 0.1038(6) -0.1038(6) 0.2408(5) 0.032(4) Uani 1 2 d S T P A .
C12 C 0.1561(8) -0.0044(8) 0.1715(4) 0.026(2) Uani 1 1 d . . . . .
C21 C -0.0095(7) 0.1525(7) 0.4215(3) 0.020(2) Uani 1 1 d . . . . .
C22 C -0.1041(5) 0.1041(5) 0.3518(5) 0.021(3) Uani 1 2 d S T P A .
Cs1 Cs 0.17776(3) -0.17776(3) 0.16222(3) 0.0296(3) Uani 1 2 d . . . B 1
Cs2 Cs 0.3164(3) 0.0468(3) 0.25588(12) 0.0317(9) Uani 0.2439(18) 1 d . . . C 1
Cs3 Cs 0.3194(2) 0.15971(12) 0.23248(11) 0.0687(16) Uani 0.384(3) 2 d . . . D 2
Cs4 Cs 0.3266(3) 0.0005(3) 0.29717(14) 0.0547(13) Uani 0.2310(16) 1 d . . . E
-1
O1 O 0.520(5) 0.260(2) 0.265(2) 0.09(2) Uiso 0.3333 2 d S T P F 1
O3 O 0.258(2) -0.075(2) 0.333333 0.084(12) Uiso 0.538(3) 2 d S T P G 1
O5 O 0.515(4) 0.198(4) 0.2712(17) 0.105(17) Uiso 0.3333 1 d . . . H 2
O4 O 0.3316(13) 0.0385(13) 0.2645(7) 0.020(6) Uiso 0.5251(17) 1 d . . . I 3
O2 O 0.506(3) 0.065(4) 0.2631(16) 0.11(2) Uiso 0.3333 1 d . . . J -1
O6 O 0.666667 0.333333 0.289(2) 0.047(19) Uiso 0.3334 6 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 2.7498(11) 3 ?
Re1 Re1 2.7498(11) 2 ?
Re1 Re3A 2.82(4) . ?
Re1 S1 2.355(5) . ?
Re1 S2 2.371(3) . ?
Re1 S2 2.371(3) 2 ?
Re1 C11 2.112(19) . ?
Re1 C12 2.091(12) 22 ?
Re1 C12 2.091(12) . ?
Re2 Re2 2.7552(11) 2 ?
Re2 Re2 2.7552(11) 3 ?
Re2 Re3 2.7460(10) . ?
Re2 S3 2.352(3) 3 ?
Re2 S3 2.352(3) . ?
Re2 S4 2.345(4) . ?
Re2 C21 2.085(11) 22 ?
Re2 C21 2.085(11) . ?
Re2 C22 2.089(16) . ?
Re3 S2 2.500(4) . ?
Re3 S2 2.500(4) 3 ?
Re3 S2 2.500(4) 2 ?
Re3 S3 2.321(4) . ?
Re3 S3 2.321(4) 2 ?
Re3 S3 2.321(4) 3 ?
Re3A S2 1.930(18) 2 ?
Re3A S2 1.930(18) . ?
Re3A S2 1.930(18) 3 ?
Re3A S3 2.89(3) 2 ?
Re3A S3 2.89(3) 3 ?
Re3A S3 2.89(3) . ?
N11 C11 1.18(2) . ?
N12 C12 1.138(17) . ?
N21 C21 1.181(15) . ?
N22 C22 1.20(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
Re1 Re1 Re1 60.0 2 3 ?
Re1 Re1 Re3A 60.8(5) 2 . ?
Re1 Re1 Re3A 60.8(5) 3 . ?
S1 Re1 Re1 54.28(8) . 2 ?
S1 Re1 Re1 54.28(8) . 3 ?
S1 Re1 Re3A 103.4(6) . . ?
S1 Re1 S2 108.55(9) . 2 ?
S1 Re1 S2 108.55(9) . . ?
S2 Re1 Re1 94.53(8) . 2 ?
S2 Re1 Re1 94.54(8) 2 3 ?
S2 Re1 Re1 54.56(5) . 3 ?
S2 Re1 Re1 54.56(5) 2 2 ?
S2 Re1 Re3A 42.54(16) 2 . ?
S2 Re1 Re3A 42.54(16) . . ?
S2 Re1 S2 82.43(19) 2 . ?
C11 Re1 Re1 138.1(3) . 2 ?
C11 Re1 Re1 138.1(3) . 3 ?
C11 Re1 Re3A 93.4(7) . . ?
C11 Re1 S1 163.2(5) . . ?
C11 Re1 S2 83.8(3) . 2 ?
C11 Re1 S2 83.8(3) . . ?
C12 Re1 Re1 140.7(4) . 3 ?
C12 Re1 Re1 95.0(3) 22 3 ?
C12 Re1 Re1 95.1(3) . 2 ?
C12 Re1 Re1 140.7(4) 22 2 ?
C12 Re1 Re3A 135.9(3) 22 . ?
C12 Re1 Re3A 135.9(3) . . ?
C12 Re1 S1 86.8(4) . . ?
C12 Re1 S1 86.8(4) 22 . ?
C12 Re1 S2 93.5(3) . 2 ?
C12 Re1 S2 93.5(3) 22 . ?
C12 Re1 S2 164.7(4) . . ?
C12 Re1 S2 164.7(4) 22 2 ?
C12 Re1 C11 81.0(5) . . ?
C12 Re1 C11 81.0(5) 22 . ?
C12 Re1 C12 86.6(7) 22 . ?
Re2 Re2 Re2 60.0 3 2 ?
Re3 Re2 Re2 59.889(14) . 2 ?
Re3 Re2 Re2 59.889(14) . 3 ?
S3 Re2 Re2 54.14(6) . 2 ?
S3 Re2 Re2 101.74(8) . 3 ?
S3 Re2 Re2 101.74(8) 3 2 ?
S3 Re2 Re2 54.14(6) 3 3 ?
S3 Re2 Re3 53.49(10) 3 . ?
S3 Re2 Re3 53.49(10) . . ?
S3 Re2 S3 104.23(19) . 3 ?
S4 Re2 Re2 54.02(8) . 2 ?
S4 Re2 Re2 54.02(8) . 3 ?
S4 Re2 Re3 101.88(10) . . ?
S4 Re2 S3 105.74(8) . . ?
S4 Re2 S3 105.74(8) . 3 ?
C21 Re2 Re2 139.9(3) 22 3 ?
C21 Re2 Re2 96.7(3) 22 2 ?
C21 Re2 Re2 96.7(3) . 3 ?
C21 Re2 Re2 140.0(3) . 2 ?
C21 Re2 Re3 139.1(3) . . ?
C21 Re2 Re3 139.1(3) 22 . ?
C21 Re2 S3 161.5(3) . . ?
C21 Re2 S3 85.7(3) 22 . ?
C21 Re2 S3 161.5(3) 22 3 ?
C21 Re2 S3 85.7(3) . 3 ?
C21 Re2 S4 86.0(3) . . ?
C21 Re2 S4 86.0(3) 22 . ?
C21 Re2 C21 80.8(6) . 22 ?
C21 Re2 C22 80.4(4) 22 . ?
C21 Re2 C22 80.4(4) . . ?
C22 Re2 Re2 139.0(3) . 2 ?
C22 Re2 Re2 139.0(3) . 3 ?
C22 Re2 Re3 96.1(4) . . ?
C22 Re2 S3 84.9(2) . 3 ?
C22 Re2 S3 84.9(2) . . ?
C22 Re2 S4 162.1(4) . . ?
Re2 Re3 Re2 60.22(3) 2 . ?
Re2 Re3 Re2 60.22(3) 3 . ?
Re2 Re3 Re2 60.22(3) 3 2 ?
S2 Re3 Re2 98.41(9) . 2 ?
S2 Re3 Re2 98.42(9) 3 . ?
S2 Re3 Re2 140.65(5) 3 2 ?
S2 Re3 Re2 140.66(5) 3 3 ?
S2 Re3 Re2 98.41(9) 2 3 ?
S2 Re3 Re2 140.65(5) 2 2 ?
S2 Re3 Re2 140.65(5) . 3 ?
S2 Re3 Re2 140.65(5) . . ?
S2 Re3 Re2 140.65(5) 2 . ?
S2 Re3 S2 77.35(14) 3 2 ?
S2 Re3 S2 77.35(14) . 2 ?
S2 Re3 S2 77.35(14) 3 . ?
S3 Re3 Re2 54.53(7) 2 3 ?
S3 Re3 Re2 102.83(9) 3 2 ?
S3 Re3 Re2 102.83(9) . 3 ?
S3 Re3 Re2 54.53(7) . 2 ?
S3 Re3 Re2 54.53(7) 3 3 ?
S3 Re3 Re2 54.53(7) . . ?
S3 Re3 Re2 54.53(7) 2 2 ?
S3 Re3 Re2 102.83(9) 2 . ?
S3 Re3 Re2 54.53(7) 3 . ?
S3 Re3 S2 86.14(9) . 3 ?
S3 Re3 S2 86.13(9) 3 2 ?
S3 Re3 S2 86.13(9) . . ?
S3 Re3 S2 86.14(9) 3 3 ?
S3 Re3 S2 158.76(13) 2 3 ?
S3 Re3 S2 158.76(13) . 2 ?
S3 Re3 S2 86.13(9) 2 2 ?
S3 Re3 S2 158.76(13) 3 . ?
S3 Re3 S2 86.13(9) 2 . ?
S3 Re3 S3 106.20(10) 3 . ?
S3 Re3 S3 106.20(10) 2 . ?
S3 Re3 S3 106.20(10) 3 2 ?
Re1 Re3A Re1 58.3(9) 2 . ?
Re1 Re3A Re1 58.3(9) 3 2 ?
Re1 Re3A Re1 58.3(9) 3 . ?
Re1 Re3A S3 139.7(4) . . ?
Re1 Re3A S3 97.85(18) 3 . ?
Re1 Re3A S3 139.7(4) 2 . ?
Re1 Re3A S3 139.7(4) . 3 ?
Re1 Re3A S3 139.7(4) 2 2 ?
Re1 Re3A S3 139.7(4) 3 3 ?
Re1 Re3A S3 97.85(18) 2 3 ?
Re1 Re3A S3 139.7(4) 3 2 ?
Re1 Re3A S3 97.85(18) . 2 ?
S2 Re3A Re1 103(2) 2 3 ?
S2 Re3A Re1 56.1(10) 2 . ?
S2 Re3A Re1 103(2) . 2 ?
S2 Re3A Re1 56.1(10) 2 2 ?
S2 Re3A Re1 56.1(10) . . ?
S2 Re3A Re1 56.1(10) 3 3 ?
S2 Re3A Re1 103(2) 3 . ?
S2 Re3A Re1 56.1(10) . 3 ?
S2 Re3A Re1 56.1(10) 3 2 ?
S2 Re3A S2 108.1(15) 3 . ?
S2 Re3A S2 108.1(15) . 2 ?
S2 Re3A S2 108.1(15) 3 2 ?
S2 Re3A S3 83.8(6) 3 3 ?
S2 Re3A S3 159(2) . 3 ?
S2 Re3A S3 83.8(6) . . ?
S2 Re3A S3 83.8(6) 2 2 ?
S2 Re3A S3 83.8(6) 2 3 ?
S2 Re3A S3 83.8(6) 3 . ?
S2 Re3A S3 159(2) 2 . ?
S2 Re3A S3 83.8(6) . 2 ?
S2 Re3A S3 159(2) 3 2 ?
S3 Re3A S3 80.0(11) 3 2 ?
S3 Re3A S3 80.0(11) 3 . ?
S3 Re3A S3 80.0(11) 2 . ?
Re1 S1 Re1 71.43(16) . 2 ?
Re1 S1 Re1 71.43(16) . 3 ?
Re1 S1 Re1 71.43(16) 2 3 ?
Re1 S2 Re1 70.87(11) 3 . ?
Re1 S2 Re3 99.98(13) 3 . ?
Re1 S2 Re3 99.98(13) . . ?
Re3A S2 Re1 81.3(11) . . ?
Re2 S3 Re2 71.72(11) 2 . ?
Re2 S3 Re3A 87.6(6) 2 . ?
Re2 S3 Re3A 87.6(6) . . ?
Re3 S3 Re2 71.98(11) . 2 ?
Re3 S3 Re2 71.98(11) . . ?
Re2 S4 Re2 71.96(16) . 2 ?
Re2 S4 Re2 71.96(16) . 3 ?
Re2 S4 Re2 71.96(16) 2 3 ?
N11 C11 Re1 179.1(15) . . ?
N12 C12 Re1 174.4(12) . . ?
N21 C21 Re2 174.5(10) . . ?
N22 C22 Re2 176.9(14) . . ?

_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_pr1029
_database_code_depnum_ccdc_archive 'CCDC 2374494'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 K7 N18 Re7 Se8, 15(O H2)'
_chemical_formula_sum            'C18 H30 K7 N18 O15 Re7 Se8'
_chemical_formula_weight         2947.38
_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'
K K 0.2009 0.2494 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8882(3)
_cell_length_b                   12.4428(3)
_cell_length_c                   12.6100(3)
_cell_angle_alpha                104.1560(10)
_cell_angle_beta                 112.5240(10)
_cell_angle_gamma                104.9790(10)
_cell_volume                     1536.14(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    19.008
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0959 before and 0.0468 after correction.
The Ratio of minimum to maximum transmission is 0.7097.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.186
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1314
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0440
1.00 0.00 0.00 0.0420
0.00 0.00 1.00 0.0410
0.00 0.00 -1.00 0.0330
-1.00 0.00 -1.00 0.0300
1.00 0.00 1.00 0.0390
1.00 -1.00 -1.00 0.0500
0.00 -1.00 -1.00 0.0440
-1.00 1.00 0.00 0.0360
1.00 -1.00 0.00 0.0560
0.00 1.00 0.00 0.0190
0.00 -1.00 0.00 0.0560
-1.00 1.00 -1.00 0.0250
1.00 -1.00 1.00 0.0420
0.00 1.00 -1.00 0.0290
-1.00 -1.00 0.00 0.0410

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32723
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.204
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9146
_reflns_number_total             11696
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.321
_refine_diff_density_min         -2.406
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         11696
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+20.3660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(K6A) = Uanis(O6)
Uiso(O5) = Uiso(O5A)
2. Others
 Sof(K3)=Sof(O3A)=1-FVAR(1)
 Sof(K4)=Sof(O3)=FVAR(1)
 Sof(O9A)=1-FVAR(2)
 Sof(O9)=FVAR(2)
 Sof(K6B)=0.5*(1-FVAR(4))
 Sof(K6A)=0.5*FVAR(4)
 Fixed Sof: Re4(0.5) Se2A(0.5) Se2B(0.5) Se3A(0.5) Se3B(0.5) Se4A(0.5)
 Se4B(0.5) O1(0.5) O1A(0.5) O2(0.5) O5(0.5) O5A(0.5) O7(0.5) O8(0.5) O10(0.5)
 O6(0.5)
;
_atom_sites_solution_hydrogens   .
_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 0.66280(3) 0.45887(3) 0.25649(3) 0.01789(6) Uani 1 1 d . . . . .
Re2 Re 0.54954(3) 0.62618(3) 0.28872(3) 0.01813(6) Uani 1 1 d . . . . .
Re3 Re 0.39064(3) 0.38070(3) 0.16945(3) 0.01682(6) Uani 1 1 d . . . . .
Re4 Re 0.50698(5) 0.49834(5) 0.05000(5) 0.01748(11) Uani 0.5 1 d . . P A 1
Se1 Se 0.55795(7) 0.48091(7) 0.39082(7) 0.02057(14) Uani 1 1 d . . . . .
Se2A Se 0.3613(2) 0.5295(3) 0.0760(2) 0.0170(4) Uani 0.5 1 d . . P A 1
Se2B Se 0.3354(2) 0.5371(3) 0.0939(3) 0.0190(4) Uani 0.5 1 d . . P A 2
Se3A Se 0.6841(2) 0.6230(3) 0.1800(2) 0.0183(4) Uani 0.5 1 d . . P A 1
Se3B Se 0.7201(2) 0.6478(3) 0.2193(2) 0.0192(4) Uani 0.5 1 d . . P A 2
Se4A Se 0.4955(4) 0.3316(3) 0.0391(4) 0.0166(5) Uani 0.5 1 d . . P A 1
Se4B Se 0.4947(4) 0.3002(3) 0.0492(4) 0.0183(5) Uani 0.5 1 d . . P A 2
K1 K 0.87815(18) 0.41229(19) 0.60985(19) 0.0341(4) Uani 1 1 d . . . . .
K2 K 0.5394(3) 0.0770(2) 0.3872(2) 0.0460(6) Uani 1 1 d . . . . .
K3 K 1.043(3) 0.7860(15) 0.7356(18) 0.089(7) Uani 0.40(3) 1 d . . P B 2
K4 K 1.0774(15) 0.7807(10) 0.7511(14) 0.075(3) Uani 0.60(3) 1 d . . P B 1
O1 O 0.9340(16) 0.2210(14) 0.6739(15) 0.052(4) Uiso 0.5 1 d . . P C 1
O1A O 0.890(3) 0.193(3) 0.565(3) 0.140(11) Uiso 0.5 1 d . . P C 2
O3 O 1.200(2) 1.0122(16) 0.767(2) 0.101(8) Uani 0.60(3) 1 d . U P B 1
O3A O 1.127(4) 0.944(4) 0.639(4) 0.136(17) Uani 0.40(3) 1 d . U P B 2
O9 O 0.6832(9) 0.0287(9) 0.5850(10) 0.048(3) Uani 0.78(2) 1 d . . P D 1
O9A O 0.658(3) 0.085(3) 0.644(3) 0.037(10) Uani 0.22(2) 1 d . . P D 2
N1 N 0.8739(7) 0.4139(8) 0.1662(7) 0.0391(19) Uani 1 1 d . . . . .
N2 N 0.7051(8) 0.2360(7) 0.3327(8) 0.0358(17) Uani 1 1 d . . . . .
N3 N 0.9427(7) 0.6085(8) 0.5098(7) 0.0353(17) Uani 1 1 d . . . . .
N4 N 0.7938(9) 0.8230(8) 0.5528(8) 0.055(3) Uani 1 1 d . . . . .
N5 N 0.5612(11) 0.8762(8) 0.2495(9) 0.053(3) Uani 1 1 d . . . . .
N6 N 0.3758(8) 0.7014(7) 0.4167(7) 0.0369(18) Uani 1 1 d . . . . .
N7 N 0.1762(7) 0.3901(7) 0.2680(7) 0.0313(16) Uani 1 1 d . . . . .
N8 N 0.1189(8) 0.1972(8) -0.0825(8) 0.051(2) Uani 1 1 d . . . . .
N9 N 0.3492(9) 0.1311(8) 0.2145(9) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.7969(8) 0.4289(8) 0.1923(7) 0.0256(16) Uani 1 1 d . . . . .
C2 C 0.6837(7) 0.3120(8) 0.3032(7) 0.0246(16) Uani 1 1 d . . . . .
C3 C 0.8415(8) 0.5601(8) 0.4217(7) 0.0247(16) Uani 1 1 d . . . . .
C4 C 0.7084(8) 0.7503(7) 0.4597(8) 0.0287(17) Uani 1 1 d . . . . .
C5 C 0.5556(9) 0.7872(8) 0.2625(8) 0.0323(19) Uani 1 1 d . . . . .
C6 C 0.4352(8) 0.6726(7) 0.3701(8) 0.0268(16) Uani 1 1 d . . . . .
C7 C 0.2527(7) 0.3895(7) 0.2337(7) 0.0230(15) Uani 1 1 d . . . . .
C8 C 0.2150(8) 0.2624(8) 0.0056(8) 0.0275(17) Uani 1 1 d . . . . .
C9 C 0.3677(8) 0.2204(8) 0.2011(8) 0.0271(16) Uani 1 1 d . . . . .
O2 O 1.022(4) 0.915(4) 0.477(4) 0.212(18) Uiso 0.5 1 d . . P E 1
O4 O 0.9624(15) 0.9249(13) 0.8513(15) 0.156(6) Uani 1 1 d . . . . .
O5 O 0.141(3) -0.280(3) 0.077(3) 0.127(7) Uiso 0.5 1 d . . P D 1
O5A O 1.067(3) 0.640(3) 1.100(3) 0.127(7) Uiso 0.5 1 d . . P F 2
K6A K 0.1228(8) -0.0747(9) 0.0874(9) 0.111(4) Uani 0.435(8) 1 d . . P D 1
O7 O 1.298(3) 0.888(2) 0.993(2) 0.111(8) Uiso 0.5 1 d . . P B 1
O8 O 1.430(4) 0.980(4) 0.992(5) 0.218(19) Uiso 0.5 1 d . . P B -1
O10 O 0.893(4) 1.049(3) 0.690(3) 0.172(13) Uiso 0.5 1 d . . P G 2
O6 O 1.180(2) 0.866(2) 1.020(2) 0.111(4) Uani 0.5 1 d . . P B 2
K6B K 1.021(7) 0.549(6) 1.036(6) 0.10(2) Uiso 0.065(8) 1 d . . P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Re2 2.7868(4) . ?
Re1 Re3 2.7838(4) . ?
Re1 Re4 2.8024(6) . ?
Re1 Se1 2.4628(7) . ?
Re1 Se3A 2.460(3) . ?
Re1 Se3B 2.483(3) . ?
Re1 Se4A 2.459(4) . ?
Re1 Se4B 2.482(4) . ?
Re1 C1 2.118(8) . ?
Re1 C2 2.097(8) . ?
Re1 C3 2.093(8) . ?
Re2 Re3 2.7845(4) . ?
Re2 Re4 2.8148(6) . ?
Re2 Se1 2.4634(8) . ?
Re2 Se2A 2.466(3) . ?
Re2 Se2B 2.482(3) . ?
Re2 Se3A 2.475(3) . ?
Re2 Se3B 2.478(3) . ?
Re2 C4 2.084(8) . ?
Re2 C5 2.096(9) . ?
Re2 C6 2.103(8) . ?
Re3 Re4 2.8200(6) . ?
Re3 Se1 2.4627(8) . ?
Re3 Se2A 2.454(3) . ?
Re3 Se2B 2.492(3) . ?
Re3 Se4A 2.470(4) . ?
Re3 Se4B 2.483(4) . ?
Re3 C7 2.103(7) . ?
Re3 C8 2.101(8) . ?
Re3 C9 2.099(8) . ?
Re4 Se2A 2.649(2) 2_665 ?
Re4 Se2A 1.994(2) . ?
Re4 Se3A 2.625(2) 2_665 ?
Re4 Se3A 1.988(2) . ?
Re4 Se4A 2.628(2) 2_665 ?
Re4 Se4A 2.010(2) . ?
Se2A Re4 2.649(2) 2_665 ?
Se3A Re4 2.625(2) 2_665 ?
Se4A Re4 2.628(2) 2_665 ?
K1 O1 2.847(16) . ?
K1 O1A 2.70(3) . ?
K1 N1 2.946(9) 2_766 ?
K1 N2 3.109(8) . ?
K1 N3 3.072(7) 2_766 ?
K1 N3 3.069(9) . ?
K1 N6 2.831(8) 2_666 ?
K1 N7 2.927(7) 2_666 ?
K1 C1 3.363(8) 2_766 ?
K1 C2 3.340(8) . ?
K1 C3 3.310(8) . ?
K1 C3 3.446(8) 2_766 ?
K2 K2 4.052(4) 2_656 ?
K2 O9 2.827(10) 2_656 ?
K2 O9 2.739(10) . ?
K2 O9A 2.49(3) 2_656 ?
K2 O9A 2.96(3) . ?
K2 N2 2.820(8) . ?
K2 N5 2.807(8) 1_545 ?
K2 N6 2.838(8) 2_666 ?
K2 N9 2.836(9) . ?
K2 K6A 4.441(9) . ?
K3 K1 5.005(19) 2_766 ?
K3 O3A 2.73(4) . ?
K3 N1 3.25(3) 2_766 ?
K3 N3 2.716(18) . ?
K3 N4 3.20(3) . ?
K3 N7 2.912(18) 2_666 ?
K3 O4 2.59(3) . ?
K3 O6 3.07(3) . ?
K4 K1 4.891(12) 2_766 ?
K4 O3 2.79(2) . ?
K4 N1 2.963(15) 2_766 ?
K4 N2 3.180(14) 2_766 ?
K4 N3 2.778(16) . ?
K4 N7 3.089(15) 2_666 ?
K4 C1 3.413(14) 2_766 ?
K4 O4 2.86(2) . ?
K4 K6A 3.939(16) 1_666 ?
K4 O7 2.84(3) . ?
O9 K2 2.827(10) 2_656 ?
O9A K2 2.49(3) 2_656 ?
N1 K1 2.946(8) 2_766 ?
N1 K3 3.25(3) 2_766 ?
N1 K4 2.963(15) 2_766 ?
N1 C1 1.126(10) . ?
N2 K4 3.181(14) 2_766 ?
N2 C2 1.151(10) . ?
N3 K1 3.072(7) 2_766 ?
N3 C3 1.149(10) . ?
N4 C4 1.149(11) . ?
N5 K2 2.807(8) 1_565 ?
N5 C5 1.149(12) . ?
N6 K1 2.831(8) 2_666 ?
N6 K2 2.838(8) 2_666 ?
N6 C6 1.147(10) . ?
N7 K1 2.927(7) 2_666 ?
N7 K3 2.912(18) 2_666 ?
N7 K4 3.089(15) 2_666 ?
N7 C7 1.148(9) . ?
N8 C8 1.143(11) . ?
N8 K6A 2.851(12) 2 ?
N9 C9 1.142(11) . ?
N9 K6A 2.738(12) . ?
C1 K1 3.363(8) 2_766 ?
C1 K4 3.413(14) 2_766 ?
C3 K1 3.446(8) 2_766 ?
O4 K6A 2.85(2) 1_666 ?
O4 K6A 2.44(2) 2_666 ?
O5 K6A 2.59(3) . ?
K6A K4 3.939(16) 1_444 ?
K6A N8 2.851(12) 2 ?
K6A O4 2.85(2) 1_444 ?
K6A O4 2.44(2) 2_666 ?
K6A K6A 4.09(2) 2 ?
K6A O7 2.84(3) 1_444 ?
O7 K6A 2.84(3) 1_666 ?
O7 O8 1.70(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 Re4 60.478(14) . . ?
Re3 Re1 Re2 59.981(10) . . ?
Re3 Re1 Re4 60.638(14) . . ?
Se1 Re1 Re2 55.56(2) . . ?
Se1 Re1 Re3 55.584(19) . . ?
Se1 Re1 Re4 104.67(2) . . ?
Se1 Re1 Se3B 108.08(7) . . ?
Se1 Re1 Se4B 108.41(9) . . ?
Se3A Re1 Re2 55.89(7) . . ?
Se3A Re1 Re3 96.26(6) . . ?
Se3A Re1 Re4 43.79(5) . . ?
Se3A Re1 Se1 110.85(7) . . ?
Se3B Re1 Re2 55.75(7) . . ?
Se3B Re1 Re3 103.51(6) . . ?
Se4A Re1 Re2 96.40(7) . . ?
Se4A Re1 Re3 55.80(9) . . ?
Se4A Re1 Re4 44.32(5) . . ?
Se4A Re1 Se1 110.76(9) . . ?
Se4A Re1 Se3A 84.43(7) . . ?
Se4B Re1 Re2 103.41(7) . . ?
Se4B Re1 Re3 55.93(9) . . ?
Se4B Re1 Se3B 105.22(8) . . ?
C1 Re1 Re2 139.0(2) . . ?
C1 Re1 Re3 138.9(2) . . ?
C1 Re1 Re4 95.2(2) . . ?
C1 Re1 Se1 160.2(2) . . ?
C1 Re1 Se3A 83.5(2) . . ?
C1 Re1 Se3B 83.4(2) . . ?
C1 Re1 Se4A 83.5(2) . . ?
C1 Re1 Se4B 83.1(2) . . ?
C2 Re1 Re2 140.7(2) . . ?
C2 Re1 Re3 96.4(2) . . ?
C2 Re1 Re4 138.0(2) . . ?
C2 Re1 Se1 85.3(2) . . ?
C2 Re1 Se3A 163.3(2) . . ?
C2 Re1 Se3B 159.9(2) . . ?
C2 Re1 Se4A 93.8(2) . . ?
C2 Re1 Se4B 83.7(2) . . ?
C2 Re1 C1 79.8(3) . . ?
C3 Re1 Re2 95.3(2) . . ?
C3 Re1 Re3 140.37(19) . . ?
C3 Re1 Re4 136.6(2) . . ?
C3 Re1 Se1 85.1(2) . . ?
C3 Re1 Se3A 92.9(2) . . ?
C3 Re1 Se3B 82.2(2) . . ?
C3 Re1 Se4A 163.8(2) . . ?
C3 Re1 Se4B 160.9(2) . . ?
C3 Re1 C1 80.4(3) . . ?
C3 Re1 C2 84.1(3) . . ?
Re1 Re2 Re4 60.034(14) . . ?
Re3 Re2 Re1 59.955(10) . . ?
Re3 Re2 Re4 60.479(14) . . ?
Se1 Re2 Re1 55.539(18) . . ?
Se1 Re2 Re3 55.57(2) . . ?
Se1 Re2 Re4 104.29(2) . . ?
Se1 Re2 Se2A 110.39(7) . . ?
Se1 Re2 Se2B 108.70(7) . . ?
Se1 Re2 Se3A 110.31(8) . . ?
Se1 Re2 Se3B 108.21(8) . . ?
Se2A Re2 Re1 95.45(6) . . ?
Se2A Re2 Re3 55.32(7) . . ?
Se2A Re2 Re4 43.76(5) . . ?
Se2A Re2 Se3A 83.81(7) . . ?
Se2B Re2 Re1 103.32(6) . . ?
Se2B Re2 Re3 56.13(7) . . ?
Se3A Re2 Re1 55.35(8) . . ?
Se3A Re2 Re3 95.87(6) . . ?
Se3A Re2 Re4 43.55(5) . . ?
Se3B Re2 Re1 55.90(8) . . ?
Se3B Re2 Re3 103.61(6) . . ?
Se3B Re2 Se2B 104.82(7) . . ?
C4 Re2 Re1 96.3(2) . . ?
C4 Re2 Re3 140.1(2) . . ?
C4 Re2 Re4 137.9(2) . . ?
C4 Re2 Se1 84.8(2) . . ?
C4 Re2 Se2A 164.4(3) . . ?
C4 Re2 Se2B 160.2(3) . . ?
C4 Re2 Se3A 94.5(2) . . ?
C4 Re2 Se3B 83.7(2) . . ?
C4 Re2 C5 80.0(4) . . ?
C4 Re2 C6 83.6(3) . . ?
C5 Re2 Re1 138.6(2) . . ?
C5 Re2 Re3 139.4(3) . . ?
C5 Re2 Re4 95.5(2) . . ?
C5 Re2 Se1 160.2(2) . . ?
C5 Re2 Se2A 84.4(3) . . ?
C5 Re2 Se2B 83.3(3) . . ?
C5 Re2 Se3A 83.7(2) . . ?
C5 Re2 Se3B 82.8(2) . . ?
C5 Re2 C6 80.1(3) . . ?
C6 Re2 Re1 140.8(2) . . ?
C6 Re2 Re3 95.8(2) . . ?
C6 Re2 Re4 137.3(2) . . ?
C6 Re2 Se1 85.6(2) . . ?
C6 Re2 Se2A 93.7(2) . . ?
C6 Re2 Se2B 83.0(2) . . ?
C6 Re2 Se3A 163.8(2) . . ?
C6 Re2 Se3B 160.3(2) . . ?
Re1 Re3 Re2 60.063(10) . . ?
Re1 Re3 Re4 60.007(14) . . ?
Re2 Re3 Re4 60.292(14) . . ?
Se1 Re3 Re1 55.587(18) . . ?
Se1 Re3 Re2 55.59(2) . . ?
Se1 Re3 Re4 104.15(2) . . ?
Se1 Re3 Se2B 108.40(7) . . ?
Se1 Re3 Se4A 110.39(9) . . ?
Se1 Re3 Se4B 108.35(9) . . ?
Se2A Re3 Re1 95.81(5) . . ?
Se2A Re3 Re2 55.73(6) . . ?
Se2A Re3 Re4 43.75(5) . . ?
Se2A Re3 Se1 110.82(7) . . ?
Se2A Re3 Se4A 84.03(7) . . ?
Se2B Re3 Re1 103.14(6) . . ?
Se2B Re3 Re2 55.79(7) . . ?
Se4A Re3 Re1 55.43(9) . . ?
Se4A Re3 Re2 96.21(7) . . ?
Se4A Re3 Re4 44.05(6) . . ?
Se4B Re3 Re1 55.87(9) . . ?
Se4B Re3 Re2 103.43(8) . . ?
Se4B Re3 Se2B 104.52(7) . . ?
C7 Re3 Re1 140.6(2) . . ?
C7 Re3 Re2 95.8(2) . . ?
C7 Re3 Re4 137.5(2) . . ?
C7 Re3 Se1 85.3(2) . . ?
C7 Re3 Se2A 93.9(2) . . ?
C7 Re3 Se2B 83.4(2) . . ?
C7 Re3 Se4A 163.9(2) . . ?
C7 Re3 Se4B 160.5(2) . . ?
C8 Re3 Re1 138.4(2) . . ?
C8 Re3 Re2 138.7(2) . . ?
C8 Re3 Re4 95.1(2) . . ?
C8 Re3 Se1 160.7(2) . . ?
C8 Re3 Se2A 83.4(3) . . ?
C8 Re3 Se2B 83.1(3) . . ?
C8 Re3 Se4A 83.3(2) . . ?
C8 Re3 Se4B 82.6(2) . . ?
C8 Re3 C7 80.6(3) . . ?
C9 Re3 Re1 95.8(2) . . ?
C9 Re3 Re2 140.6(2) . . ?
C9 Re3 Re4 137.0(2) . . ?
C9 Re3 Se1 85.3(2) . . ?
C9 Re3 Se2A 163.7(2) . . ?
C9 Re3 Se2B 160.7(2) . . ?
C9 Re3 Se4A 93.1(2) . . ?
C9 Re3 Se4B 83.0(2) . . ?
C9 Re3 C7 84.3(3) . . ?
C9 Re3 C8 80.3(3) . . ?
Re1 Re4 Re2 59.488(14) . . ?
Re1 Re4 Re3 59.355(14) . . ?
Re2 Re4 Re3 59.229(14) . . ?
Se2A Re4 Re1 107.29(8) . . ?
Se2A Re4 Re1 98.58(6) 2_665 . ?
Se2A Re4 Re2 140.65(6) 2_665 . ?
Se2A Re4 Re2 58.78(8) . . ?
Se2A Re4 Re3 58.31(8) . . ?
Se2A Re4 Re3 140.60(7) 2_665 . ?
Se2A Re4 Se2A 154.12(4) . 2_665 ?
Se2A Re4 Se3A 82.24(10) . 2_665 ?
Se2A Re4 Se4A 82.92(11) . 2_665 ?
Se2A Re4 Se4A 110.77(14) . . ?
Se3A Re4 Re1 58.90(9) . . ?
Se3A Re4 Re1 140.14(8) 2_665 . ?
Se3A Re4 Re2 59.10(8) . . ?
Se3A Re4 Re2 140.84(7) 2_665 . ?
Se3A Re4 Re3 107.59(9) . . ?
Se3A Re4 Re3 98.72(7) 2_665 . ?
Se3A Re4 Se2A 81.73(10) . 2_665 ?
Se3A Re4 Se2A 77.49(9) 2_665 2_665 ?
Se3A Re4 Se2A 111.95(12) . . ?
Se3A Re4 Se3A 153.67(4) . 2_665 ?
Se3A Re4 Se4A 77.98(11) 2_665 2_665 ?
Se3A Re4 Se4A 111.53(14) . . ?
Se3A Re4 Se4A 81.84(13) . 2_665 ?
Se4A Re4 Re1 58.74(11) . . ?
Se4A Re4 Re1 140.60(9) 2_665 . ?
Se4A Re4 Re2 99.07(9) 2_665 . ?
Se4A Re4 Re2 107.38(11) . . ?
Se4A Re4 Re3 58.69(11) . . ?
Se4A Re4 Re3 141.03(9) 2_665 . ?
Se4A Re4 Se2A 82.10(12) . 2_665 ?
Se4A Re4 Se2A 77.29(10) 2_665 2_665 ?
Se4A Re4 Se3A 81.54(13) . 2_665 ?
Se4A Re4 Se4A 153.56(4) . 2_665 ?
Re1 Se1 Re2 68.90(2) . . ?
Re3 Se1 Re1 68.83(2) . . ?
Re3 Se1 Re2 68.84(2) . . ?
Re2 Se2A Re4 98.92(8) . 2_665 ?
Re3 Se2A Re2 68.94(7) . . ?
Re3 Se2A Re4 99.02(8) . 2_665 ?
Re4 Se2A Re2 77.46(8) . . ?
Re4 Se2A Re3 77.94(9) . . ?
Re4 Se2A Re4 25.88(4) . 2_665 ?
Re2 Se2B Re3 68.09(7) . . ?
Re1 Se3A Re2 68.76(8) . . ?
Re1 Se3A Re4 98.64(9) . 2_665 ?
Re2 Se3A Re4 99.32(9) . 2_665 ?
Re4 Se3A Re1 77.31(10) . . ?
Re4 Se3A Re2 77.35(9) . . ?
Re4 Se3A Re4 26.33(4) . 2_665 ?
Re2 Se3B Re1 68.35(8) . . ?
Re1 Se4A Re3 68.77(10) . . ?
Re1 Se4A Re4 98.55(10) . 2_665 ?
Re3 Se4A Re4 99.15(10) . 2_665 ?
Re4 Se4A Re1 76.94(12) . . ?
Re4 Se4A Re3 77.26(11) . . ?
Re4 Se4A Re4 26.44(4) . 2_665 ?
Re1 Se4B Re3 68.21(10) . . ?
O1 K1 N1 89.2(4) . 2_766 ?
O1 K1 N2 89.5(4) . . ?
O1 K1 N3 83.0(4) . 2_766 ?
O1 K1 N3 147.9(3) . . ?
O1 K1 N7 132.6(4) . 2_666 ?
O1 K1 C1 83.1(4) . 2_766 ?
O1 K1 C2 109.7(4) . . ?
O1 K1 C3 79.2(3) . 2_766 ?
O1 K1 C3 150.2(4) . . ?
O1A K1 N1 107.7(7) . 2_766 ?
O1A K1 N2 66.0(7) . . ?
O1A K1 N3 69.8(7) . 2_766 ?
O1A K1 N3 133.1(7) . . ?
O1A K1 N6 86.3(7) . 2_666 ?
O1A K1 N7 153.5(7) . 2_666 ?
O1A K1 C1 96.1(7) . 2_766 ?
O1A K1 C2 86.0(7) . . ?
O1A K1 C3 127.2(7) . . ?
O1A K1 C3 73.6(7) . 2_766 ?
N1 K1 N2 155.3(2) 2_766 . ?
N1 K1 N3 84.7(2) 2_766 2_766 ?
N1 K1 N3 81.9(2) 2_766 . ?
N1 K1 C1 19.13(19) 2_766 2_766 ?
N1 K1 C2 148.8(2) 2_766 . ?
N1 K1 C3 102.0(2) 2_766 . ?
N1 K1 C3 66.0(2) 2_766 2_766 ?
N2 K1 C1 136.6(2) . 2_766 ?
N2 K1 C2 20.15(19) . . ?
N2 K1 C3 68.8(2) . . ?
N2 K1 C3 89.6(2) . 2_766 ?
N3 K1 N2 86.1(2) . . ?
N3 K1 N2 70.7(2) 2_766 . ?
N3 K1 N3 65.5(2) . 2_766 ?
N3 K1 C1 66.0(2) 2_766 2_766 ?
N3 K1 C1 78.5(2) . 2_766 ?
N3 K1 C2 68.8(2) . . ?
N3 K1 C2 73.69(19) 2_766 . ?
N3 K1 C3 70.8(2) 2_766 . ?
N3 K1 C3 20.29(19) . . ?
N3 K1 C3 68.95(19) . 2_766 ?
N3 K1 C3 19.21(18) 2_766 2_766 ?
N6 K1 O1 85.9(4) 2_666 . ?
N6 K1 N1 129.8(2) 2_666 2_766 ?
N6 K1 N2 74.7(2) 2_666 . ?
N6 K1 N3 123.2(2) 2_666 . ?
N6 K1 N3 143.6(2) 2_666 2_766 ?
N6 K1 N7 75.5(2) 2_666 2_666 ?
N6 K1 C1 146.4(2) 2_666 2_766 ?
N6 K1 C2 77.7(2) 2_666 . ?
N6 K1 C3 158.4(2) 2_666 2_766 ?
N6 K1 C3 106.6(2) 2_666 . ?
N7 K1 N1 71.8(2) 2_666 2_766 ?
N7 K1 N2 125.1(2) 2_666 . ?
N7 K1 N3 73.5(2) 2_666 . ?
N7 K1 N3 135.0(2) 2_666 2_766 ?
N7 K1 C1 89.0(2) 2_666 2_766 ?
N7 K1 C2 108.3(2) 2_666 . ?
N7 K1 C3 77.3(2) 2_666 . ?
N7 K1 C3 126.1(2) 2_666 2_766 ?
C1 K1 C3 47.03(19) 2_766 2_766 ?
C2 K1 C1 135.8(2) . 2_766 ?
C2 K1 C3 92.62(18) . 2_766 ?
C3 K1 C1 98.4(2) . 2_766 ?
C3 K1 C2 49.9(2) . . ?
C3 K1 C3 80.3(2) . 2_766 ?
K1 K2 K6A 141.01(16) . . ?
K2 K2 K1 109.28(9) 2_656 . ?
K2 K2 K6A 95.83(17) 2_656 . ?
O9 K2 K1 131.8(2) 2_656 . ?
O9 K2 K1 78.5(2) . . ?
O9 K2 K2 42.4(2) 2_656 2_656 ?
O9 K2 K2 44.1(2) . 2_656 ?
O9 K2 O9 86.6(3) . 2_656 ?
O9 K2 N2 111.6(3) . . ?
O9 K2 N5 83.2(3) . 1_545 ?
O9 K2 N6 91.9(3) 2_656 2_666 ?
O9 K2 N6 80.6(3) . 2_666 ?
O9 K2 N9 80.2(3) 2_656 . ?
O9 K2 N9 164.8(3) . . ?
O9 K2 K6A 55.7(3) 2_656 . ?
O9 K2 K6A 137.0(3) . . ?
O9A K2 K1 151.9(8) 2_656 . ?
O9A K2 K1 73.1(6) . . ?
O9A K2 K2 37.7(6) . 2_656 ?
O9A K2 K2 46.6(7) 2_656 2_656 ?
O9A K2 O9A 84.3(10) 2_656 . ?
O9A K2 N2 159.8(7) 2_656 . ?
O9A K2 N5 80.9(8) 2_656 1_545 ?
O9A K2 N6 113.7(8) 2_656 2_666 ?
O9A K2 N9 84.0(7) 2_656 . ?
N2 K2 K1 46.34(17) . . ?
N2 K2 K2 153.5(2) . 2_656 ?
N2 K2 O9 157.9(3) . 2_656 ?
N2 K2 O9A 115.8(6) . . ?
N2 K2 N6 79.3(2) . 2_666 ?
N2 K2 N9 79.9(2) . . ?
N2 K2 K6A 110.3(2) . . ?
N5 K2 K1 120.1(2) 1_545 . ?
N5 K2 K2 94.3(2) 1_545 2_656 ?
N5 K2 O9 102.9(3) 1_545 2_656 ?
N5 K2 O9A 103.6(7) 1_545 . ?
N5 K2 N2 92.2(2) 1_545 . ?
N5 K2 N6 157.3(3) 1_545 2_666 ?
N5 K2 N9 107.0(3) 1_545 . ?
N5 K2 K6A 85.9(3) 1_545 . ?
N6 K2 K1 40.71(15) 2_666 . ?
N6 K2 K2 85.01(18) 2_666 2_656 ?
N6 K2 O9A 62.8(6) 2_666 . ?
N6 K2 K6A 116.8(2) 2_666 . ?
N9 K2 K1 104.87(19) . . ?
N9 K2 K2 122.2(2) . 2_656 ?
N9 K2 O9A 144.9(7) . . ?
N9 K2 N6 92.3(3) . 2_666 ?
N9 K2 K6A 36.4(2) . . ?
K1 K3 K1 67.9(3) . 2_766 ?
O3A K3 K1 134.2(12) . . ?
O3A K3 K1 68.4(11) . 2_766 ?
O3A K3 N1 138.2(13) . 2_766 ?
O3A K3 N4 70.8(10) . . ?
O3A K3 N7 148.9(14) . 2_666 ?
O3A K3 O6 117.7(12) . . ?
N1 K3 K1 82.1(5) 2_766 2_766 ?
N1 K3 K1 44.8(3) 2_766 . ?
N3 K3 K1 47.6(3) . . ?
N3 K3 K1 32.3(3) . 2_766 ?
N3 K3 O3A 87.3(11) . . ?
N3 K3 N1 82.3(6) . 2_766 ?
N3 K3 N4 74.6(6) . . ?
N3 K3 N7 79.1(5) . 2_666 ?
N3 K3 O6 147.7(11) . . ?
N4 K3 K1 93.1(4) . 2_766 ?
N4 K3 K1 98.6(5) . . ?
N4 K3 N1 142.1(6) . 2_766 ?
N7 K3 K1 44.7(3) 2_666 . ?
N7 K3 K1 108.6(4) 2_666 2_766 ?
N7 K3 N1 67.7(4) 2_666 2_766 ?
N7 K3 N4 78.6(7) 2_666 . ?
N7 K3 O6 86.6(6) 2_666 . ?
O4 K3 K1 123.4(6) . . ?
O4 K3 K1 157.1(9) . 2_766 ?
O4 K3 O3A 94.0(13) . . ?
O4 K3 N1 120.2(7) . 2_766 ?
O4 K3 N3 138.2(13) . . ?
O4 K3 N4 66.6(8) . . ?
O4 K3 N7 78.7(7) . 2_666 ?
O4 K3 O6 64.6(7) . . ?
O6 K3 K1 135.9(10) . 2_766 ?
O6 K3 K1 103.1(7) . . ?
O6 K3 N1 65.5(7) . 2_766 ?
O6 K3 N4 130.8(10) . . ?
K1 K4 K1 69.35(16) . 2_766 ?
O3 K4 K1 93.0(5) . 2_766 ?
O3 K4 K1 161.0(7) . . ?
O3 K4 N1 144.0(7) . 2_766 ?
O3 K4 N2 75.3(5) . 2_766 ?
O3 K4 N7 142.9(6) . 2_666 ?
O3 K4 C1 130.8(6) . 2_766 ?
O3 K4 O4 74.0(5) . . ?
O3 K4 K6A 88.7(6) . 1_666 ?
O3 K4 O7 77.7(8) . . ?
N1 K4 K1 86.9(3) 2_766 2_766 ?
N1 K4 K1 45.7(2) 2_766 . ?
N1 K4 N2 82.8(3) 2_766 2_766 ?
N1 K4 N7 69.3(3) 2_766 2_666 ?
N1 K4 C1 18.7(2) 2_766 2_766 ?
N1 K4 K6A 83.4(4) 2_766 1_666 ?
N2 K4 K1 38.4(2) 2_766 2_766 ?
N2 K4 K1 93.6(3) 2_766 . ?
N2 K4 C1 64.2(3) 2_766 2_766 ?
N2 K4 K6A 129.3(5) 2_766 1_666 ?
N3 K4 K1 48.2(3) . . ?
N3 K4 K1 35.2(2) . 2_766 ?
N3 K4 O3 113.1(7) . . ?
N3 K4 N1 86.8(4) . 2_766 ?
N3 K4 N2 73.4(3) . 2_766 ?
N3 K4 N7 75.2(4) . 2_666 ?
N3 K4 C1 81.6(3) . 2_766 ?
N3 K4 O4 123.1(6) . . ?
N3 K4 K6A 153.4(5) . 1_666 ?
N3 K4 O7 150.1(7) . . ?
N7 K4 K1 108.1(3) 2_666 2_766 ?
N7 K4 K1 45.2(2) 2_666 . ?
N7 K4 N2 138.7(4) 2_666 2_766 ?
N7 K4 C1 85.5(4) 2_666 2_766 ?
N7 K4 K6A 78.2(3) 2_666 1_666 ?
C1 K4 K1 52.0(2) 2_766 . ?
C1 K4 K1 72.3(2) 2_766 2_766 ?
C1 K4 K6A 95.9(4) 2_766 1_666 ?
O4 K4 K1 117.0(5) . . ?
O4 K4 K1 147.4(6) . 2_766 ?
O4 K4 N1 121.2(6) . 2_766 ?
O4 K4 N2 149.0(6) . 2_766 ?
O4 K4 N7 71.9(4) . 2_666 ?
O4 K4 C1 138.4(6) . 2_766 ?
O4 K4 K6A 46.3(4) . 1_666 ?
K6A K4 K1 110.2(4) 1_666 . ?
K6A K4 K1 165.7(4) 1_666 2_766 ?
O7 K4 K1 116.9(7) . . ?
O7 K4 K1 120.6(6) . 2_766 ?
O7 K4 N1 71.7(7) . 2_766 ?
O7 K4 N2 83.4(7) . 2_766 ?
O7 K4 N7 113.9(7) . 2_666 ?
O7 K4 C1 71.3(6) . 2_766 ?
O7 K4 O4 86.3(7) . . ?
O7 K4 K6A 46.0(6) . 1_666 ?
K2 O9 K2 93.4(3) . 2_656 ?
K2 O9A K2 95.7(10) 2_656 . ?
K1 N1 K3 84.2(4) 2_766 2_766 ?
K1 N1 K4 88.3(4) 2_766 2_766 ?
C1 N1 K1 101.8(6) . 2_766 ?
C1 N1 K3 108.4(8) . 2_766 ?
C1 N1 K4 103.9(7) . 2_766 ?
K1 N2 K4 102.1(4) . 2_766 ?
K2 N2 K1 92.7(2) . . ?
K2 N2 K4 133.3(3) . 2_766 ?
C2 N2 K1 91.3(6) . . ?
C2 N2 K2 124.3(6) . . ?
C2 N2 K4 99.7(6) . 2_766 ?
K1 N3 K1 114.5(2) . 2_766 ?
K3 N3 K1 119.6(6) . 2_766 ?
K3 N3 K1 91.7(4) . . ?
K4 N3 K1 89.4(4) . . ?
K4 N3 K1 113.4(4) . 2_766 ?
C3 N3 K1 91.8(6) . . ?
C3 N3 K1 99.1(6) . 2_766 ?
C3 N3 K3 135.2(9) . . ?
C3 N3 K4 143.6(7) . . ?
C4 N4 K3 125.1(9) . . ?
C5 N5 K2 129.9(7) . 1_565 ?
K1 N6 K2 98.5(2) 2_666 2_666 ?
C6 N6 K1 134.3(7) . 2_666 ?
C6 N6 K2 127.2(7) . 2_666 ?
K1 N7 K4 86.3(2) 2_666 2_666 ?
K3 N7 K1 90.8(5) 2_666 2_666 ?
C7 N7 K1 131.7(6) . 2_666 ?
C7 N7 K3 137.5(8) . 2_666 ?
C7 N7 K4 141.3(7) . 2_666 ?
C8 N8 K6A 124.8(7) . 2 ?
C9 N9 K2 125.6(8) . . ?
C9 N9 K6A 128.8(8) . . ?
K6A N9 K2 105.6(4) . . ?
Re1 C1 K1 117.2(3) . 2_766 ?
Re1 C1 K4 119.6(4) . 2_766 ?
K1 C1 K4 74.8(3) 2_766 2_766 ?
N1 C1 Re1 175.2(7) . . ?
N1 C1 K1 59.0(6) . 2_766 ?
N1 C1 K4 57.4(6) . 2_766 ?
Re1 C2 K1 108.7(3) . . ?
N2 C2 Re1 174.9(7) . . ?
N2 C2 K1 68.5(6) . . ?
Re1 C3 K1 109.8(3) . . ?
Re1 C3 K1 114.8(3) . 2_766 ?
K1 C3 K1 99.7(2) . 2_766 ?
N3 C3 Re1 174.6(7) . . ?
N3 C3 K1 61.7(5) . 2_766 ?
N3 C3 K1 67.9(6) . . ?
N4 C4 Re2 176.7(9) . . ?
N5 C5 Re2 178.9(10) . . ?
N6 C6 Re2 177.9(8) . . ?
N7 C7 Re3 177.7(7) . . ?
N8 C8 Re3 178.9(8) . . ?
N9 C9 Re3 176.8(8) . . ?
K6A O4 K4 167.4(8) 2_666 . ?
K6A O4 K4 87.3(6) 1_666 . ?
K6A O4 K6A 100.8(6) 2_666 1_666 ?
K4 K6A K2 113.9(3) 1_444 . ?
K4 K6A K6A 82.0(4) 1_444 2 ?
N8 K6A K2 130.8(4) 2 . ?
N8 K6A K4 107.0(4) 2 1_444 ?
N8 K6A O4 86.6(4) 2 1_444 ?
N8 K6A K6A 77.0(3) 2 2 ?
N9 K6A K2 38.0(2) . . ?
N9 K6A K4 107.2(4) . 1_444 ?
N9 K6A N8 143.9(4) . 2 ?
N9 K6A O4 109.0(5) . 1_444 ?
N9 K6A K6A 96.5(5) . 2 ?
N9 K6A O7 72.6(6) . 1_444 ?
O4 K6A K2 142.0(4) 1_444 . ?
O4 K6A K2 103.6(4) 2_666 . ?
O4 K6A K4 46.4(4) 1_444 1_444 ?
O4 K6A K4 124.9(6) 2_666 1_444 ?
O4 K6A N8 72.0(4) 2_666 2 ?
O4 K6A N9 79.1(5) 2_666 . ?
O4 K6A O4 79.2(6) 2_666 1_444 ?
O4 K6A O5 148.9(9) 2_666 . ?
O4 K6A K6A 36.0(4) 1_444 2 ?
O4 K6A K6A 43.3(5) 2_666 2 ?
O4 K6A O7 141.8(8) 2_666 1_444 ?
O5 K6A K2 83.6(7) . . ?
O5 K6A K4 76.5(7) . 1_444 ?
O5 K6A N8 80.3(8) . 2 ?
O5 K6A N9 119.0(8) . . ?
O5 K6A O4 113.7(8) . 1_444 ?
O5 K6A K6A 142.4(7) . 2 ?
O5 K6A O7 69.1(9) . 1_444 ?
K6A K6A K2 133.6(4) 2 . ?
O7 K6A K2 67.9(6) 1_444 . ?
O7 K6A K4 46.0(6) 1_444 1_444 ?
O7 K6A N8 142.5(7) 1_444 2 ?
O7 K6A O4 86.4(7) 1_444 1_444 ?
O7 K6A K6A 115.2(7) 1_444 2 ?
K4 O7 K6A 88.0(8) . 1_666 ?
O8 O7 K4 109(2) . . ?
O8 O7 K6A 135(2) . 1_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT306_pr1029              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) O4, O6 Check
RESPONSE: The atoms belong to disordered water molecules;
the corresponding H atoms were not located but included
in the formula of the compound.
;
_vrf_PLAT972_pr1029              
;
PROBLEM: Check Calcd Resid. Dens. 0.61Ang From Re4 -2.74 eA-3
RESPONSE: The lack of electron density is an unknown feature
of the structure that is reproduced from crystal to crystal.
;
