#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:42:45 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716539.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716539
loop_
_publ_author_name
'Kashnik, Ilya V.'
'Cordier, Marie'
'Brylev, Konstantin A.'
'Bouit, Pierre-Antoine'
'Cordier, Stéphane'
'Molard, Yann'
_publ_section_title
;
 Emissive supramolecular ionic crystals combining a red-NIR phosphorescent
 [Re₆Se₈CN₆]⁴⁻ cluster anion
 and a blue fluorescent tetraphenylethene counter-cation.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12047
_journal_page_last               12051
_journal_paper_doi               10.1039/d4dt01488j
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C37 H30 N7 Re3 Se4'
_chemical_formula_sum            'C37 H30 N7 Re3 Se4'
_chemical_formula_weight         1447.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-05-15 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                114.579(4)
_cell_angle_beta                 94.841(4)
_cell_angle_gamma                102.837(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3821(14)
_cell_length_b                   14.4273(15)
_cell_length_c                   16.1242(16)
_cell_measurement_reflns_used    9140
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5068
_cell_measurement_theta_min      2.3339
_cell_measurement_wavelength     0.710730
_cell_volume                     2704.8(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2023)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0470568
_diffrn_orient_matrix_UB_12      -0.0152503
_diffrn_orient_matrix_UB_13      -0.0584910
_diffrn_orient_matrix_UB_21      0.0365636
_diffrn_orient_matrix_UB_22      0.0715930
_diffrn_orient_matrix_UB_23      0.0059955
_diffrn_orient_matrix_UB_31      0.0506559
_diffrn_orient_matrix_UB_32      -0.0309951
_diffrn_orient_matrix_UB_33      -0.0372352
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36147
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.922
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    9.415
_exptl_absorpt_correction_T_max  0.390
_exptl_absorpt_correction_T_min  0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       plate
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.339
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         10269
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0389
_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)+(0.0408P)²+30.0924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                7837
_reflns_number_total             10269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt01488j2.cif
_cod_data_source_block           TPE-Re
_cod_depositor_comments          'Adding full bibliography for 7716539.cif.'
_cod_database_code               7716539
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
N4 N 0.3455(6) 0.8326(6) 0.2321(5) 0.0415(18) Uani 1 1 d . . . . .
N5 N 0.4049(7) 0.9859(6) 0.2352(5) 0.0439(19) Uani 1 1 d . . . . .
N6 N -0.0467(6) 0.3324(6) 0.3948(5) 0.0372(17) Uani 1 1 d . . . . .
N7 N -0.0789(7) 0.2760(6) 0.4967(6) 0.047(2) Uani 1 1 d . . . . .
C4 C 0.1206(7) 0.3971(6) 0.1023(6) 0.0316(18) Uani 1 1 d . . . . .
C5 C 0.1052(7) 0.3209(7) 0.0146(6) 0.0352(19) Uani 1 1 d . . . . .
C6 C 0.1657(8) 0.3383(7) -0.0536(6) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.2715(9) 0.3554(9) -0.0376(8) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.306048 0.357316 0.017324 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3292(11) 0.3700(12) -0.1017(11) 0.081(4) Uani 1 1 d . . . . .
H8 H 0.402091 0.377108 -0.092582 0.098 Uiso 1 1 calc R U . . .
C9 C 0.2803(13) 0.3741(12) -0.1776(10) 0.087(5) Uani 1 1 d . . . . .
H9 H 0.319721 0.387338 -0.219854 0.104 Uiso 1 1 calc R U . . .
C10 C 0.1755(12) 0.3592(10) -0.1925(8) 0.076(4) Uani 1 1 d . . . . .
H10 H 0.142107 0.362591 -0.245131 0.092 Uiso 1 1 calc R U . . .
C11 C 0.1165(9) 0.3392(8) -0.1324(7) 0.054(3) Uani 1 1 d . . . . .
H11 H 0.042730 0.326198 -0.144962 0.065 Uiso 1 1 calc R U . . .
C12 C 0.0288(7) 0.2135(7) -0.0189(6) 0.0335(19) Uani 1 1 d . . . . .
C13 C 0.0588(8) 0.1222(7) -0.0705(6) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.126964 0.129021 -0.084206 0.049 Uiso 1 1 calc R U . . .
C14 C -0.0108(9) 0.0219(7) -0.1017(7) 0.053(3) Uani 1 1 d . . . . .
H14 H 0.011049 -0.039413 -0.135149 0.063 Uiso 1 1 calc R U . . .
C15 C -0.1110(9) 0.0099(8) -0.0848(8) 0.056(3) Uani 1 1 d . . . . .
H15 H -0.158481 -0.058886 -0.107135 0.067 Uiso 1 1 calc R U . . .
C16 C -0.1415(8) 0.1004(8) -0.0344(7) 0.048(2) Uani 1 1 d . . . . .
H16 H -0.210251 0.093521 -0.022073 0.057 Uiso 1 1 calc R U . . .
C17 C -0.0719(7) 0.2002(7) -0.0022(6) 0.040(2) Uani 1 1 d . . . . .
H17 H -0.093701 0.261131 0.032201 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1843(8) 0.5093(7) 0.1314(6) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.1572(8) 0.5690(7) 0.0890(7) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.101083 0.536768 0.036727 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2116(8) 0.6755(7) 0.1224(6) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.192203 0.716136 0.093482 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2929(7) 0.7216(6) 0.1968(6) 0.036(2) Uani 1 1 d . . . . .
C22 C 0.3232(8) 0.6646(7) 0.2395(6) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.381512 0.696655 0.289864 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2664(8) 0.5586(6) 0.2072(6) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.284511 0.519265 0.238044 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3837(9) 0.9050(7) 0.3242(7) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.383104 0.890479 0.376483 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4220(10) 1.0002(7) 0.3254(7) 0.057(3) Uani 1 1 d . . . . .
H25 H 0.455002 1.065433 0.379066 0.068 Uiso 1 1 calc R U . . .
C26 C 0.3606(8) 0.8837(7) 0.1785(7) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.342895 0.852404 0.112462 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4337(10) 1.0692(7) 0.2038(8) 0.060(3) Uani 1 1 d . . . . .
H27A H 0.424095 1.036017 0.135801 0.090 Uiso 1 1 calc R U . . .
H27B H 0.507091 1.110166 0.231267 0.090 Uiso 1 1 calc R U . . .
H27C H 0.389096 1.116747 0.223547 0.090 Uiso 1 1 calc R U . . .
C28 C 0.0761(7) 0.3802(6) 0.1790(6) 0.0302(18) Uani 1 1 d . . . . .
C29 C 0.0275(7) 0.4504(7) 0.2362(6) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.021601 0.509650 0.226445 0.046 Uiso 1 1 calc R U . . .
C30 C -0.0126(7) 0.4354(7) 0.3073(6) 0.0395(18) Uani 1 1 d . U . . .
H30 H -0.046137 0.483783 0.345983 0.047 Uiso 1 1 calc R U . . .
C31 C -0.0032(7) 0.3487(7) 0.3217(6) 0.0342(16) Uani 1 1 d . U . . .
C32 C 0.0490(6) 0.2811(7) 0.2677(6) 0.0333(19) Uani 1 1 d . . . . .
H32 H 0.057682 0.223711 0.279372 0.040 Uiso 1 1 calc R U . . .
C33 C 0.0887(7) 0.2963(6) 0.1968(6) 0.0325(18) Uani 1 1 d . . . . .
H33 H 0.124803 0.249536 0.159869 0.039 Uiso 1 1 calc R U . . .
C34 C -0.1265(8) 0.3678(9) 0.4312(8) 0.055(3) Uani 1 1 d . . . . .
H34 H -0.161507 0.410922 0.415961 0.066 Uiso 1 1 calc R U . . .
C35 C -0.1466(9) 0.3286(9) 0.4949(8) 0.055(3) Uani 1 1 d . . . . .
H35 H -0.199674 0.337968 0.530644 0.066 Uiso 1 1 calc R U . . .
C36 C -0.0167(8) 0.2780(8) 0.4369(7) 0.048(2) Uani 1 1 d . . . . .
H36 H 0.039098 0.246389 0.426186 0.058 Uiso 1 1 calc R U . . .
C37 C -0.0674(10) 0.2274(11) 0.5597(9) 0.071(4) Uani 1 1 d . . . . .
H37A H -0.032274 0.283083 0.622199 0.107 Uiso 1 1 calc R U . . .
H37B H -0.025669 0.177498 0.536747 0.107 Uiso 1 1 calc R U . . .
H37C H -0.136673 0.189337 0.562166 0.107 Uiso 1 1 calc R U . . .
Re1 Re 0.43706(2) 0.41142(2) 0.37546(2) 0.02161(9) Uani 1 1 d . . . . .
Re2 Re 0.46064(2) 0.61148(2) 0.49111(2) 0.02152(9) Uani 1 1 d . . . . .
Re3 Re 0.62481(2) 0.53954(2) 0.46438(2) 0.02178(9) Uani 1 1 d . . . . .
Se1 Se 0.52159(6) 0.56033(6) 0.33773(5) 0.02477(17) Uani 1 1 d . . . . .
Se2 Se 0.35662(6) 0.26995(6) 0.42287(5) 0.02629(17) Uani 1 1 d . . . . .
Se3 Se 0.28151(6) 0.48308(6) 0.40589(5) 0.02614(17) Uani 1 1 d . . . . .
Se4 Se 0.59756(6) 0.34571(6) 0.35548(5) 0.02642(17) Uani 1 1 d . . . . .
N1 N 0.3327(6) 0.2570(7) 0.1585(5) 0.048(2) Uani 1 1 d . U . . .
N2 N 0.3922(7) 0.8069(6) 0.4785(6) 0.050(2) Uani 1 1 d . U . . .
N3 N 0.8383(6) 0.6007(6) 0.3951(6) 0.0450(19) Uani 1 1 d . . . . .
C1 C 0.3653(7) 0.3111(7) 0.2338(6) 0.0337(19) Uani 1 1 d . U . . .
C2 C 0.4155(7) 0.7394(7) 0.4820(6) 0.0343(19) Uani 1 1 d . U . . .
C3 C 0.7656(7) 0.5812(7) 0.4207(6) 0.0341(19) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C26 N4 C24 109.1(8) . . ?
C26 N4 C21 124.1(7) . . ?
C24 N4 C21 126.8(8) . . ?
C26 N5 C25 109.6(8) . . ?
C26 N5 C27 124.1(8) . . ?
C25 N5 C27 126.3(8) . . ?
C36 N6 C34 108.6(8) . . ?
C36 N6 C31 125.6(8) . . ?
C34 N6 C31 125.9(8) . . ?
C35 N7 C36 110.3(9) . . ?
C35 N7 C37 125.6(9) . . ?
C36 N7 C37 124.0(9) . . ?
C5 C4 C18 121.7(8) . . ?
C5 C4 C28 124.4(7) . . ?
C18 C4 C28 113.8(7) . . ?
C4 C5 C6 121.4(8) . . ?
C4 C5 C12 122.1(8) . . ?
C6 C5 C12 116.5(7) . . ?
C7 C6 C11 119.4(10) . . ?
C7 C6 C5 119.5(9) . . ?
C11 C6 C5 121.1(9) . . ?
C6 C7 C8 120.2(12) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 119.8(13) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.9(12) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.1(13) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 119.5(12) . . ?
C10 C11 H11 120.2 . . ?
C6 C11 H11 120.2 . . ?
C17 C12 C13 118.0(8) . . ?
C17 C12 C5 122.6(8) . . ?
C13 C12 C5 119.5(8) . . ?
C14 C13 C12 120.3(10) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 121.0(10) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 118.9(9) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.1(10) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C12 121.7(9) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C23 C18 C19 118.3(8) . . ?
C23 C18 C4 120.1(7) . . ?
C19 C18 C4 121.4(8) . . ?
C20 C19 C18 120.5(8) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.8(8) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.3(8) . . ?
C20 C21 N4 118.8(8) . . ?
C22 C21 N4 119.8(8) . . ?
C21 C22 C23 118.5(8) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C18 C23 C22 121.6(8) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 N4 106.6(9) . . ?
C25 C24 H24 126.7 . . ?
N4 C24 H24 126.7 . . ?
C24 C25 N5 107.6(8) . . ?
C24 C25 H25 126.2 . . ?
N5 C25 H25 126.2 . . ?
N5 C26 N4 107.1(8) . . ?
N5 C26 H26 126.4 . . ?
N4 C26 H26 126.4 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 119.1(8) . . ?
C29 C28 C4 120.9(7) . . ?
C33 C28 C4 120.0(7) . . ?
C30 C29 C28 120.9(8) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.3(8) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 120.1(8) . . ?
C32 C31 N6 120.7(7) . . ?
C30 C31 N6 119.1(8) . . ?
C33 C32 C31 120.2(8) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C28 120.2(8) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
N6 C34 C35 106.1(9) . . ?
N6 C34 H34 126.9 . . ?
C35 C34 H34 126.9 . . ?
N7 C35 C34 107.3(9) . . ?
N7 C35 H35 126.3 . . ?
C34 C35 H35 126.3 . . ?
N7 C36 N6 107.7(9) . . ?
N7 C36 H36 126.2 . . ?
N6 C36 H36 126.2 . . ?
N7 C37 H37A 109.5 . . ?
N7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 Re1 Se3 91.6(2) . . ?
C1 Re1 Se2 91.8(2) . . ?
Se3 Re1 Se2 89.32(3) . . ?
C1 Re1 Se4 91.8(2) . . ?
Se3 Re1 Se4 176.51(3) . . ?
Se2 Re1 Se4 90.15(3) . . ?
C1 Re1 Se1 91.5(2) . . ?
Se3 Re1 Se1 90.26(3) . . ?
Se2 Re1 Se1 176.72(3) . . ?
Se4 Re1 Se1 90.08(3) . . ?
C1 Re1 Re2 135.3(2) . 2_666 ?
Se3 Re1 Re2 118.30(2) . 2_666 ?
Se2 Re1 Re2 58.90(2) . 2_666 ?
Se4 Re1 Re2 58.62(2) . 2_666 ?
Se1 Re1 Re2 118.62(2) . 2_666 ?
C1 Re1 Re3 135.0(2) . . ?
Se3 Re1 Re3 118.73(2) . . ?
Se2 Re1 Re3 118.87(2) . . ?
Se4 Re1 Re3 58.69(2) . . ?
Se1 Re1 Re3 58.65(2) . . ?
Re2 Re1 Re3 59.975(12) 2_666 . ?
C1 Re1 Re2 135.0(2) . . ?
Se3 Re1 Re2 58.87(2) . . ?
Se2 Re1 Re2 118.38(2) . . ?
Se4 Re1 Re2 118.55(2) . . ?
Se1 Re1 Re2 58.76(2) . . ?
Re2 Re1 Re2 89.701(14) 2_666 . ?
Re3 Re1 Re2 59.871(12) . . ?
C1 Re1 Re3 135.2(2) . 2_666 ?
Se3 Re1 Re3 58.50(2) . 2_666 ?
Se2 Re1 Re3 58.57(2) . 2_666 ?
Se4 Re1 Re3 118.41(2) . 2_666 ?
Se1 Re1 Re3 118.57(2) . 2_666 ?
Re2 Re1 Re3 59.800(13) 2_666 2_666 ?
Re3 Re1 Re3 89.832(14) . 2_666 ?
Re2 Re1 Re3 59.814(12) . 2_666 ?
C2 Re2 Se4 91.0(2) . 2_666 ?
C2 Re2 Se1 92.0(2) . . ?
Se4 Re2 Se1 176.98(3) 2_666 . ?
C2 Re2 Se3 92.0(2) . . ?
Se4 Re2 Se3 89.99(3) 2_666 . ?
Se1 Re2 Se3 89.82(3) . . ?
C2 Re2 Se2 91.7(2) . 2_666 ?
Se4 Re2 Se2 89.93(3) 2_666 2_666 ?
Se1 Re2 Se2 90.06(3) . 2_666 ?
Se3 Re2 Se2 176.28(3) . 2_666 ?
C2 Re2 Re3 135.2(2) . . ?
Se4 Re2 Re3 118.95(2) 2_666 . ?
Se1 Re2 Re3 58.64(2) . . ?
Se3 Re2 Re3 118.35(2) . . ?
Se2 Re2 Re3 58.61(2) 2_666 . ?
C2 Re2 Re3 134.7(2) . 2_666 ?
Se4 Re2 Re3 58.73(2) 2_666 2_666 ?
Se1 Re2 Re3 118.76(2) . 2_666 ?
Se3 Re2 Re3 58.476(19) . 2_666 ?
Se2 Re2 Re3 118.50(2) 2_666 2_666 ?
Re3 Re2 Re3 90.130(14) . 2_666 ?
C2 Re2 Re1 134.5(2) . 2_666 ?
Se4 Re2 Re1 58.68(2) 2_666 2_666 ?
Se1 Re2 Re1 118.91(2) . 2_666 ?
Se3 Re2 Re1 118.48(2) . 2_666 ?
Se2 Re2 Re1 58.49(2) 2_666 2_666 ?
Re3 Re2 Re1 60.278(12) . 2_666 ?
Re3 Re2 Re1 60.017(12) 2_666 2_666 ?
C2 Re2 Re1 135.2(2) . . ?
Se4 Re2 Re1 118.92(2) 2_666 . ?
Se1 Re2 Re1 58.564(19) . . ?
Se3 Re2 Re1 58.36(2) . . ?
Se2 Re2 Re1 118.60(2) 2_666 . ?
Re3 Re2 Re1 60.000(12) . . ?
Re3 Re2 Re1 60.201(13) 2_666 . ?
Re1 Re2 Re1 90.300(15) 2_666 . ?
C3 Re3 Se3 92.3(2) . 2_666 ?
C3 Re3 Se2 92.9(2) . 2_666 ?
Se3 Re3 Se2 89.20(3) 2_666 2_666 ?
C3 Re3 Se1 90.9(2) . . ?
Se3 Re3 Se1 176.78(3) 2_666 . ?
Se2 Re3 Se1 90.38(3) 2_666 . ?
C3 Re3 Se4 90.4(2) . . ?
Se3 Re3 Se4 90.18(3) 2_666 . ?
Se2 Re3 Se4 176.72(3) 2_666 . ?
Se1 Re3 Se4 90.06(3) . . ?
C3 Re3 Re2 135.5(2) . . ?
Se3 Re3 Re2 118.33(2) 2_666 . ?
Se2 Re3 Re2 58.91(2) 2_666 . ?
Se1 Re3 Re2 58.86(2) . . ?
Se4 Re3 Re2 118.75(2) . . ?
C3 Re3 Re2 134.6(2) . 2_666 ?
Se3 Re3 Re2 58.91(2) 2_666 2_666 ?
Se2 Re3 Re2 118.44(2) 2_666 2_666 ?
Se1 Re3 Re2 118.68(2) . 2_666 ?
Se4 Re3 Re2 58.61(2) . 2_666 ?
Re2 Re3 Re2 89.868(14) . 2_666 ?
C3 Re3 Re1 133.5(2) . . ?
Se3 Re3 Re1 118.90(2) 2_666 . ?
Se2 Re3 Re1 119.03(2) 2_666 . ?
Se1 Re3 Re1 58.68(2) . . ?
Se4 Re3 Re1 58.64(2) . . ?
Re2 Re3 Re1 60.128(13) . . ?
Re2 Re3 Re1 60.008(12) 2_666 . ?
C3 Re3 Re1 136.3(2) . 2_666 ?
Se3 Re3 Re1 58.42(2) 2_666 2_666 ?
Se2 Re3 Re1 58.46(2) 2_666 2_666 ?
Se1 Re3 Re1 118.77(2) . 2_666 ?
Se4 Re3 Re1 118.59(2) . 2_666 ?
Re2 Re3 Re1 59.920(12) . 2_666 ?
Re2 Re3 Re1 59.984(12) 2_666 2_666 ?
Re1 Re3 Re1 90.167(14) . 2_666 ?
Re3 Se1 Re1 62.67(2) . . ?
Re3 Se1 Re2 62.50(2) . . ?
Re1 Se1 Re2 62.67(2) . . ?
Re1 Se2 Re3 62.96(2) . 2_666 ?
Re1 Se2 Re2 62.60(2) . 2_666 ?
Re3 Se2 Re2 62.48(2) 2_666 2_666 ?
Re1 Se3 Re3 63.08(2) . 2_666 ?
Re1 Se3 Re2 62.77(2) . . ?
Re3 Se3 Re2 62.62(2) 2_666 . ?
Re2 Se4 Re1 62.70(2) 2_666 . ?
Re2 Se4 Re3 62.66(2) 2_666 . ?
Re1 Se4 Re3 62.67(2) . . ?
N1 C1 Re1 176.2(8) . . ?
N2 C2 Re2 179.0(9) . . ?
N3 C3 Re3 177.9(9) . . ?
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
N4 C26 1.352(11) . ?
N4 C24 1.378(12) . ?
N4 C21 1.434(10) . ?
N5 C26 1.326(11) . ?
N5 C25 1.373(13) . ?
N5 C27 1.479(12) . ?
N6 C36 1.332(12) . ?
N6 C34 1.359(12) . ?
N6 C31 1.439(11) . ?
N7 C35 1.310(13) . ?
N7 C36 1.332(12) . ?
N7 C37 1.469(13) . ?
C4 C5 1.344(12) . ?
C4 C18 1.501(11) . ?
C4 C28 1.503(12) . ?
C5 C6 1.489(12) . ?
C5 C12 1.498(11) . ?
C6 C7 1.365(15) . ?
C6 C11 1.388(14) . ?
C7 C8 1.398(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.37(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.36(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(15) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.383(13) . ?
C12 C13 1.403(12) . ?
C13 C14 1.390(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(13) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.381(12) . ?
C18 C19 1.390(12) . ?
C19 C20 1.389(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.364(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(12) . ?
C22 C23 1.394(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.346(13) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.385(12) . ?
C28 C33 1.395(11) . ?
C29 C30 1.380(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(12) . ?
C32 C33 1.377(12) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.382(15) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Re1 C1 2.121(9) . ?
Re1 Se3 2.5198(9) . ?
Re1 Se2 2.5238(8) . ?
Re1 Se4 2.5265(8) . ?
Re1 Se1 2.5276(8) . ?
Re1 Re2 2.6282(4) 2_666 ?
Re1 Re3 2.6284(5) . ?
Re1 Re2 2.6318(5) . ?
Re1 Re3 2.6375(5) 2_666 ?
Re2 C2 2.121(9) . ?
Re2 Se4 2.5249(8) 2_666 ?
Re2 Se1 2.5329(8) . ?
Re2 Se3 2.5336(9) . ?
Re2 Se2 2.5348(9) 2_666 ?
Re2 Re3 2.6250(5) . ?
Re2 Re3 2.6272(4) 2_666 ?
Re3 C3 2.117(9) . ?
Re3 Se3 2.5221(8) 2_666 ?
Re3 Se2 2.5268(8) 2_666 ?
Re3 Se1 2.5269(8) . ?
Re3 Se4 2.5279(8) . ?
N1 C1 1.115(11) . ?
N2 C2 1.107(11) . ?
N3 C3 1.112(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C4 C5 C6 11.3(14) . . . . ?
C28 C4 C5 C6 -169.6(8) . . . . ?
C18 C4 C5 C12 -170.3(8) . . . . ?
C28 C4 C5 C12 8.7(14) . . . . ?
C4 C5 C6 C7 63.6(13) . . . . ?
C12 C5 C6 C7 -114.8(10) . . . . ?
C4 C5 C6 C11 -115.3(11) . . . . ?
C12 C5 C6 C11 66.3(11) . . . . ?
C11 C6 C7 C8 -2.2(17) . . . . ?
C5 C6 C7 C8 178.9(11) . . . . ?
C6 C7 C8 C9 4(2) . . . . ?
C7 C8 C9 C10 -3(2) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 C6 2.5(19) . . . . ?
C7 C6 C11 C10 -1.1(16) . . . . ?
C5 C6 C11 C10 177.8(10) . . . . ?
C4 C5 C12 C17 47.0(12) . . . . ?
C6 C5 C12 C17 -134.5(9) . . . . ?
C4 C5 C12 C13 -133.9(9) . . . . ?
C6 C5 C12 C13 44.5(11) . . . . ?
C17 C12 C13 C14 -1.4(13) . . . . ?
C5 C12 C13 C14 179.6(8) . . . . ?
C12 C13 C14 C15 1.7(15) . . . . ?
C13 C14 C15 C16 -1.0(15) . . . . ?
C14 C15 C16 C17 0.1(15) . . . . ?
C15 C16 C17 C12 0.2(14) . . . . ?
C13 C12 C17 C16 0.5(13) . . . . ?
C5 C12 C17 C16 179.5(8) . . . . ?
C5 C4 C18 C23 -126.7(10) . . . . ?
C28 C4 C18 C23 54.1(12) . . . . ?
C5 C4 C18 C19 59.1(13) . . . . ?
C28 C4 C18 C19 -120.1(10) . . . . ?
C23 C18 C19 C20 0.0(15) . . . . ?
C4 C18 C19 C20 174.3(9) . . . . ?
C18 C19 C20 C21 0.7(16) . . . . ?
C19 C20 C21 C22 0.5(15) . . . . ?
C19 C20 C21 N4 -177.8(9) . . . . ?
C26 N4 C21 C20 -34.4(14) . . . . ?
C24 N4 C21 C20 142.1(11) . . . . ?
C26 N4 C21 C22 147.2(10) . . . . ?
C24 N4 C21 C22 -36.3(15) . . . . ?
C20 C21 C22 C23 -2.3(15) . . . . ?
N4 C21 C22 C23 176.0(9) . . . . ?
C19 C18 C23 C22 -1.8(15) . . . . ?
C4 C18 C23 C22 -176.2(9) . . . . ?
C21 C22 C23 C18 3.0(15) . . . . ?
C26 N4 C24 C25 0.0(13) . . . . ?
C21 N4 C24 C25 -177.0(10) . . . . ?
N4 C24 C25 N5 1.4(13) . . . . ?
C26 N5 C25 C24 -2.4(14) . . . . ?
C27 N5 C25 C24 179.6(10) . . . . ?
C25 N5 C26 N4 2.3(12) . . . . ?
C27 N5 C26 N4 -179.6(9) . . . . ?
C24 N4 C26 N5 -1.4(12) . . . . ?
C21 N4 C26 N5 175.7(9) . . . . ?
C5 C4 C28 C29 -133.1(9) . . . . ?
C18 C4 C28 C29 46.0(11) . . . . ?
C5 C4 C28 C33 50.6(13) . . . . ?
C18 C4 C28 C33 -130.2(8) . . . . ?
C33 C28 C29 C30 -3.0(13) . . . . ?
C4 C28 C29 C30 -179.4(8) . . . . ?
C28 C29 C30 C31 0.4(14) . . . . ?
C29 C30 C31 C32 2.5(14) . . . . ?
C29 C30 C31 N6 -178.9(8) . . . . ?
C36 N6 C31 C32 21.9(14) . . . . ?
C34 N6 C31 C32 -156.7(10) . . . . ?
C36 N6 C31 C30 -156.7(9) . . . . ?
C34 N6 C31 C30 24.7(14) . . . . ?
C30 C31 C32 C33 -2.6(13) . . . . ?
N6 C31 C32 C33 178.8(8) . . . . ?
C31 C32 C33 C28 -0.2(13) . . . . ?
C29 C28 C33 C32 2.9(13) . . . . ?
C4 C28 C33 C32 179.3(8) . . . . ?
C36 N6 C34 C35 -2.5(12) . . . . ?
C31 N6 C34 C35 176.3(9) . . . . ?
C36 N7 C35 C34 -0.7(13) . . . . ?
C37 N7 C35 C34 175.5(11) . . . . ?
N6 C34 C35 N7 1.9(13) . . . . ?
C35 N7 C36 N6 -0.8(12) . . . . ?
C37 N7 C36 N6 -177.1(10) . . . . ?
C34 N6 C36 N7 2.1(12) . . . . ?
C31 N6 C36 N7 -176.7(8) . . . . ?
