#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:26:23 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229342 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/76/7047684.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_7047684
loop_
_publ_author_name
'Ringgold, Marissa'
'Wu, Wen'
'Stuber, Matthew'
'Kornienko, Anna Y.'
'Emge, Thomas J.'
'Brennan, John G.'
_publ_section_title
;
 Monomeric thorium chalcogenolates with bipyridine and terpyridine
 ligands.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14652
_journal_page_last               14661
_journal_paper_doi               10.1039/c8dt02543f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C52 H32 F20 N4 O2 Se4 Th'
_chemical_formula_weight         1672.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-07 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.2965(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3395(13)
_cell_length_b                   12.7499(6)
_cell_length_c                   17.3963(8)
_cell_measurement_reflns_used    7847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.41
_cell_volume                     5324.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31323
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.517
_diffrn_reflns_theta_min         1.697
_exptl_absorpt_coefficient_mu    5.652
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_description       lathe
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8110
_refine_ls_number_restraints     805
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6966
_reflns_number_total             8110
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02543f2.cif
_cod_data_source_block           ThSeCF-bipyTHF_C2c
_cod_depositor_comments
'Adding full bibliography for 7047683--7047687.cif.'
_cod_database_code               7047684
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.282
_shelx_estimated_absorpt_t_max   0.484
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Th1 Th 0.5000 0.18423(2) 0.7500 0.01917(4) Uani 1 2 d S TU P . .
Se1 Se 0.41059(2) 0.06373(2) 0.77255(2) 0.02472(6) Uani 1 1 d . U . . .
Se2 Se 0.54413(2) 0.28272(2) 0.63213(2) 0.02693(6) Uani 1 1 d . U . . .
F1 F 0.46047(7) -0.15685(15) 0.77946(11) 0.0357(4) Uani 1 1 d . U . . .
F2 F 0.42524(9) -0.31678(14) 0.67047(13) 0.0451(5) Uani 1 1 d . U . . .
F3 F 0.33116(8) -0.29667(15) 0.52536(13) 0.0458(5) Uani 1 1 d . U . . .
F4 F 0.27348(7) -0.11386(15) 0.49057(11) 0.0384(4) Uani 1 1 d . U . . .
F5 F 0.30678(6) 0.04571(13) 0.60041(10) 0.0316(4) Uani 1 1 d . U . . .
F6 F 0.47355(8) 0.19626(16) 0.45195(11) 0.0415(5) Uani 1 1 d . U . . .
F7 F 0.38855(9) 0.2853(3) 0.32310(13) 0.0756(9) Uani 1 1 d . U . . .
F8 F 0.35248(11) 0.4799(3) 0.33985(15) 0.0934(11) Uani 1 1 d . U . . .
F9 F 0.40197(12) 0.5846(2) 0.48893(17) 0.0768(9) Uani 1 1 d . U . . .
F10 F 0.48707(9) 0.49817(16) 0.61771(14) 0.0499(5) Uani 1 1 d . U . . .
N1 N 0.43835(9) 0.10520(19) 0.60180(13) 0.0237(5) Uani 1 1 d . U . . .
N2 N 0.41553(9) 0.29621(19) 0.65002(14) 0.0256(5) Uani 1 1 d . U . . .
C1 C 0.38592(11) -0.0483(2) 0.69263(16) 0.0250(5) Uani 1 1 d . U . . .
C2 C 0.41436(11) -0.1433(2) 0.70783(17) 0.0285(6) Uani 1 1 d . U . . .
C3 C 0.39682(13) -0.2265(2) 0.65301(19) 0.0316(6) Uani 1 1 d . U . . .
C4 C 0.34904(13) -0.2166(2) 0.57916(19) 0.0326(6) Uani 1 1 d . U . . .
C5 C 0.31946(11) -0.1238(2) 0.56226(17) 0.0296(6) Uani 1 1 d . U . . .
C6 C 0.33793(11) -0.0423(2) 0.61902(17) 0.0264(5) Uani 1 1 d . U . . .
C7 C 0.48294(13) 0.3433(3) 0.53997(19) 0.0334(7) Uani 1 1 d . U . . .
C8 C 0.45735(13) 0.2924(3) 0.46317(19) 0.0383(8) Uani 1 1 d . U . . .
C9 C 0.41340(15) 0.3382(4) 0.3960(2) 0.0550(11) Uani 1 1 d . U . . .
C10 C 0.39522(16) 0.4360(4) 0.4050(2) 0.0636(13) Uani 1 1 d . U . . .
C11 C 0.41950(17) 0.4882(3) 0.4793(3) 0.0568(11) Uani 1 1 d . U . . .
C12 C 0.46345(15) 0.4427(3) 0.5457(2) 0.0423(8) Uani 1 1 d . U . . .
C13 C 0.39157(11) 0.1542(2) 0.54849(16) 0.0264(6) Uani 1 1 d . U . . .
C14 C 0.45225(11) 0.0138(2) 0.57614(17) 0.0273(6) Uani 1 1 d . U . . .
H14 H 0.4848 -0.0216 0.6135 0.033 Uiso 1 1 calc R U . . .
C15 C 0.42146(11) -0.0309(3) 0.49811(17) 0.0317(6) Uani 1 1 d . U . . .
H15 H 0.4328 -0.0950 0.4821 0.038 Uiso 1 1 calc R U . . .
C16 C 0.37397(12) 0.0200(3) 0.44447(18) 0.0366(7) Uani 1 1 d . U . . .
H16 H 0.3520 -0.0085 0.3904 0.044 Uiso 1 1 calc R U . . .
C17 C 0.35850(12) 0.1128(3) 0.46973(17) 0.0351(7) Uani 1 1 d . U . . .
H17 H 0.3255 0.1480 0.4336 0.042 Uiso 1 1 calc R U . . .
C18 C 0.37757(11) 0.2554(2) 0.57684(16) 0.0268(6) Uani 1 1 d . U . . .
C19 C 0.40586(12) 0.3920(2) 0.67348(18) 0.0301(6) Uani 1 1 d . U . . .
H19 H 0.4331 0.4216 0.7237 0.036 Uiso 1 1 calc R U . . .
C20 C 0.35845(13) 0.4497(3) 0.62844(19) 0.0368(7) Uani 1 1 d . U . . .
H20 H 0.3533 0.5174 0.6469 0.044 Uiso 1 1 calc R U . . .
C21 C 0.31868(13) 0.4062(3) 0.5556(2) 0.0403(8) Uani 1 1 d . U . . .
H21 H 0.2851 0.4428 0.5241 0.048 Uiso 1 1 calc R U . . .
C22 C 0.32836(12) 0.3091(3) 0.52923(19) 0.0358(7) Uani 1 1 d . U . . .
H22 H 0.3017 0.2789 0.4789 0.043 Uiso 1 1 calc R U . . .
O1A O 0.2580(2) 0.1974(5) 0.3175(3) 0.0476(15) Uani 0.5 1 d D U P A 1
C23A C 0.2110(4) 0.2624(8) 0.2751(4) 0.062(2) Uani 0.5 1 d D U P A 1
H23A H 0.2150 0.3290 0.3063 0.074 Uiso 0.5 1 calc R U P A 1
H23B H 0.1767 0.2268 0.2714 0.074 Uiso 0.5 1 calc R U P A 1
C24A C 0.2078(4) 0.2835(7) 0.1896(4) 0.058(2) Uani 0.5 1 d D U P A 1
H24A H 0.2211 0.3552 0.1860 0.069 Uiso 0.5 1 calc R U P A 1
H24B H 0.1691 0.2758 0.1467 0.069 Uiso 0.5 1 calc R U P A 1
C25A C 0.2451(5) 0.2028(9) 0.1772(5) 0.068(3) Uani 0.5 1 d D U P A 1
H25A H 0.2244 0.1603 0.1262 0.081 Uiso 0.5 1 calc R U P A 1
H25B H 0.2771 0.2367 0.1712 0.081 Uiso 0.5 1 calc R U P A 1
C26A C 0.2646(3) 0.1359(6) 0.2544(4) 0.0451(18) Uani 0.5 1 d D U P A 1
H26A H 0.2420 0.0712 0.2437 0.054 Uiso 0.5 1 calc R U P A 1
H26B H 0.3041 0.1162 0.2720 0.054 Uiso 0.5 1 calc R U P A 1
O1B O 0.2442(2) 0.2326(4) 0.3314(3) 0.0418(12) Uani 0.5 1 d D U P B 2
C23B C 0.2236(3) 0.1469(6) 0.2748(4) 0.0497(16) Uani 0.5 1 d D U P B 2
H23C H 0.1823 0.1468 0.2485 0.060 Uiso 0.5 1 calc R U P B 2
H23D H 0.2368 0.0794 0.3045 0.060 Uiso 0.5 1 calc R U P B 2
C24B C 0.2463(5) 0.1641(6) 0.2103(6) 0.058(2) Uani 0.5 1 d D U P B 2
H24C H 0.2224 0.1306 0.1561 0.070 Uiso 0.5 1 calc R U P B 2
H24D H 0.2846 0.1361 0.2297 0.070 Uiso 0.5 1 calc R U P B 2
C25B C 0.2456(5) 0.2824(6) 0.2020(5) 0.063(2) Uani 0.5 1 d D U P B 2
H25C H 0.2790 0.3074 0.1949 0.076 Uiso 0.5 1 calc R U P B 2
H25D H 0.2119 0.3061 0.1533 0.076 Uiso 0.5 1 calc R U P B 2
C26B C 0.2456(3) 0.3212(5) 0.2830(4) 0.0471(16) Uani 0.5 1 d D U P B 2
H26C H 0.2795 0.3632 0.3141 0.056 Uiso 0.5 1 calc R U P B 2
H26D H 0.2126 0.3660 0.2717 0.056 Uiso 0.5 1 calc R U P B 2
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'
O O 0.0106 0.0060 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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
N2 Th1 N2 113.77(11) . 2_656
N2 Th1 N1 62.72(7) . .
N2 Th1 N1 151.52(7) 2_656 .
N2 Th1 N1 151.52(7) . 2_656
N2 Th1 N1 62.72(7) 2_656 2_656
N1 Th1 N1 134.72(11) . 2_656
N2 Th1 Se1 82.32(5) . .
N2 Th1 Se1 134.34(5) 2_656 .
N1 Th1 Se1 74.14(5) . .
N1 Th1 Se1 82.82(5) 2_656 .
N2 Th1 Se1 134.34(5) . 2_656
N2 Th1 Se1 82.32(5) 2_656 2_656
N1 Th1 Se1 82.82(5) . 2_656
N1 Th1 Se1 74.14(5) 2_656 2_656
Se1 Th1 Se1 117.697(12) . 2_656
N2 Th1 Se2 77.33(5) . .
N2 Th1 Se2 76.37(5) 2_656 .
N1 Th1 Se2 75.35(5) . .
N1 Th1 Se2 124.99(5) 2_656 .
Se1 Th1 Se2 148.611(7) . .
Se1 Th1 Se2 64.987(8) 2_656 .
N2 Th1 Se2 76.37(5) . 2_656
N2 Th1 Se2 77.34(5) 2_656 2_656
N1 Th1 Se2 124.99(5) . 2_656
N1 Th1 Se2 75.35(5) 2_656 2_656
Se1 Th1 Se2 64.986(8) . 2_656
Se1 Th1 Se2 148.612(7) 2_656 2_656
Se2 Th1 Se2 130.783(12) . 2_656
C1 Se1 Th1 109.95(8) . .
C7 Se2 Th1 108.15(9) . .
C13 N1 C14 117.8(2) . .
C13 N1 Th1 121.22(18) . .
C14 N1 Th1 120.98(17) . .
C19 N2 C18 118.3(2) . .
C19 N2 Th1 120.65(18) . .
C18 N2 Th1 120.78(18) . .
C6 C1 C2 116.1(3) . .
C6 C1 Se1 122.7(2) . .
C2 C1 Se1 121.2(2) . .
F1 C2 C3 117.5(3) . .
F1 C2 C1 119.8(3) . .
C3 C2 C1 122.7(3) . .
F2 C3 C2 120.7(3) . .
F2 C3 C4 120.0(3) . .
C2 C3 C4 119.4(3) . .
F3 C4 C5 120.1(3) . .
F3 C4 C3 120.3(3) . .
C5 C4 C3 119.6(3) . .
F4 C5 C6 120.8(3) . .
F4 C5 C4 119.7(3) . .
C6 C5 C4 119.5(3) . .
F5 C6 C5 117.1(2) . .
F5 C6 C1 120.2(2) . .
C5 C6 C1 122.7(3) . .
C12 C7 C8 116.8(3) . .
C12 C7 Se2 121.3(3) . .
C8 C7 Se2 121.9(2) . .
F6 C8 C7 120.8(3) . .
F6 C8 C9 117.8(3) . .
C7 C8 C9 121.4(3) . .
F7 C9 C10 120.5(3) . .
F7 C9 C8 119.7(4) . .
C10 C9 C8 119.7(4) . .
F8 C10 C11 120.1(4) . .
F8 C10 C9 119.5(4) . .
C11 C10 C9 120.4(3) . .
F9 C11 C10 120.9(3) . .
F9 C11 C12 119.4(4) . .
C10 C11 C12 119.7(3) . .
F10 C12 C11 117.7(3) . .
F10 C12 C7 120.3(3) . .
C11 C12 C7 122.0(4) . .
N1 C13 C17 121.7(3) . .
N1 C13 C18 117.1(2) . .
C17 C13 C18 121.2(3) . .
N1 C14 C15 123.4(3) . .
N1 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C16 C15 C14 118.2(3) . .
C16 C15 H15 120.9 . .
C14 C15 H15 120.9 . .
C15 C16 C17 119.6(3) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C16 C17 C13 119.5(3) . .
C16 C17 H17 120.3 . .
C13 C17 H17 120.3 . .
N2 C18 C22 120.9(3) . .
N2 C18 C13 117.2(2) . .
C22 C18 C13 121.8(3) . .
N2 C19 C20 123.5(3) . .
N2 C19 H19 118.3 . .
C20 C19 H19 118.3 . .
C19 C20 C21 118.2(3) . .
C19 C20 H20 120.9 . .
C21 C20 H20 120.9 . .
C22 C21 C20 119.3(3) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C18 119.7(3) . .
C21 C22 H22 120.1 . .
C18 C22 H22 120.1 . .
C23A O1A C26A 106.2(5) . .
O1A C23A C24A 107.8(5) . .
O1A C23A H23A 110.1 . .
C24A C23A H23A 110.1 . .
O1A C23A H23B 110.1 . .
C24A C23A H23B 110.1 . .
H23A C23A H23B 108.5 . .
C23A C24A C25A 104.5(5) . .
C23A C24A H24A 110.9 . .
C25A C24A H24A 110.9 . .
C23A C24A H24B 110.9 . .
C25A C24A H24B 110.9 . .
H24A C24A H24B 108.9 . .
C26A C25A C24A 105.4(5) . .
C26A C25A H25A 110.7 . .
C24A C25A H25A 110.7 . .
C26A C25A H25B 110.7 . .
C24A C25A H25B 110.7 . .
H25A C25A H25B 108.8 . .
O1A C26A C25A 106.0(5) . .
O1A C26A H26A 110.5 . .
C25A C26A H26A 110.5 . .
O1A C26A H26B 110.5 . .
C25A C26A H26B 110.5 . .
H26A C26A H26B 108.7 . .
C26B O1B C23B 107.4(5) . .
O1B C23B C24B 104.5(5) . .
O1B C23B H23C 110.9 . .
C24B C23B H23C 110.9 . .
O1B C23B H23D 110.9 . .
C24B C23B H23D 110.9 . .
H23C C23B H23D 108.9 . .
C23B C24B C25B 103.1(5) . .
C23B C24B H24C 111.1 . .
C25B C24B H24C 111.1 . .
C23B C24B H24D 111.1 . .
C25B C24B H24D 111.1 . .
H24C C24B H24D 109.1 . .
C26B C25B C24B 104.1(5) . .
C26B C25B H25C 110.9 . .
C24B C25B H25C 110.9 . .
C26B C25B H25D 110.9 . .
C24B C25B H25D 110.9 . .
H25C C25B H25D 108.9 . .
O1B C26B C25B 107.8(5) . .
O1B C26B H26C 110.1 . .
C25B C26B H26C 110.1 . .
O1B C26B H26D 110.1 . .
C25B C26B H26D 110.1 . .
H26C C26B H26D 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 N2 2.613(2) .
Th1 N2 2.613(2) 2_656
Th1 N1 2.618(2) .
Th1 N1 2.618(2) 2_656
Th1 Se1 2.9699(3) .
Th1 Se1 2.9699(3) 2_656
Th1 Se2 3.0155(3) .
Th1 Se2 3.0155(3) 2_656
Se1 C1 1.911(3) .
Se2 C7 1.907(3) .
F1 C2 1.346(3) .
F2 C3 1.338(3) .
F3 C4 1.334(3) .
F4 C5 1.340(3) .
F5 C6 1.348(3) .
F6 C8 1.339(4) .
F7 C9 1.345(5) .
F8 C10 1.347(4) .
F9 C11 1.347(4) .
F10 C12 1.347(4) .
N1 C13 1.352(3) .
N1 C14 1.351(4) .
N2 C19 1.345(4) .
N2 C18 1.357(4) .
C1 C6 1.383(4) .
C1 C2 1.391(4) .
C2 C3 1.373(4) .
C3 C4 1.386(4) .
C4 C5 1.379(4) .
C5 C6 1.378(4) .
C7 C12 1.386(4) .
C7 C8 1.385(5) .
C8 C9 1.390(4) .
C9 C10 1.368(6) .
C10 C11 1.357(6) .
C11 C12 1.383(5) .
C13 C17 1.390(4) .
C13 C18 1.481(4) .
C14 C15 1.386(4) .
C14 H14 0.9500 .
C15 C16 1.377(4) .
C15 H15 0.9500 .
C16 C17 1.380(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C22 1.397(4) .
C19 C20 1.382(4) .
C19 H19 0.9500 .
C20 C21 1.385(5) .
C20 H20 0.9500 .
C21 C22 1.380(5) .
C21 H21 0.9500 .
C22 H22 0.9500 .
O1A C23A 1.417(6) .
O1A C26A 1.416(6) .
C23A C24A 1.480(7) .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
C24A C25A 1.498(9) .
C24A H24A 0.9900 .
C24A H24B 0.9900 .
C25A C26A 1.492(8) .
C25A H25A 0.9900 .
C25A H25B 0.9900 .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
O1B C26B 1.417(6) .
O1B C23B 1.420(6) .
C23B C24B 1.489(8) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B C25B 1.515(9) .
C24B H24C 0.9900 .
C24B H24D 0.9900 .
C25B C26B 1.494(7) .
C25B H25C 0.9900 .
C25B H25D 0.9900 .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
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
C6 C1 C2 F1 -177.8(2)
Se1 C1 C2 F1 -0.8(4)
C6 C1 C2 C3 0.9(4)
Se1 C1 C2 C3 177.9(2)
F1 C2 C3 F2 -0.7(4)
C1 C2 C3 F2 -179.5(3)
F1 C2 C3 C4 179.0(3)
C1 C2 C3 C4 0.2(5)
F2 C3 C4 F3 0.1(5)
C2 C3 C4 F3 -179.6(3)
F2 C3 C4 C5 178.9(3)
C2 C3 C4 C5 -0.8(5)
F3 C4 C5 F4 -1.7(4)
C3 C4 C5 F4 179.5(3)
F3 C4 C5 C6 179.0(3)
C3 C4 C5 C6 0.2(5)
F4 C5 C6 F5 2.2(4)
C4 C5 C6 F5 -178.5(3)
F4 C5 C6 C1 -178.3(3)
C4 C5 C6 C1 1.1(4)
C2 C1 C6 F5 178.0(2)
Se1 C1 C6 F5 1.0(4)
C2 C1 C6 C5 -1.6(4)
Se1 C1 C6 C5 -178.5(2)
C12 C7 C8 F6 179.9(3)
Se2 C7 C8 F6 2.5(4)
C12 C7 C8 C9 -1.4(5)
Se2 C7 C8 C9 -178.9(3)
F6 C8 C9 F7 0.5(5)
C7 C8 C9 F7 -178.2(3)
F6 C8 C9 C10 179.4(3)
C7 C8 C9 C10 0.8(6)
F7 C9 C10 F8 -0.8(6)
C8 C9 C10 F8 -179.8(4)
F7 C9 C10 C11 178.4(4)
C8 C9 C10 C11 -0.5(6)
F8 C10 C11 F9 -0.8(6)
C9 C10 C11 F9 180.0(4)
F8 C10 C11 C12 -179.8(4)
C9 C10 C11 C12 1.0(6)
F9 C11 C12 F10 -0.4(5)
C10 C11 C12 F10 178.6(3)
F9 C11 C12 C7 179.3(3)
C10 C11 C12 C7 -1.7(6)
C8 C7 C12 F10 -178.4(3)
Se2 C7 C12 F10 -1.0(4)
C8 C7 C12 C11 1.9(5)
Se2 C7 C12 C11 179.4(3)
C14 N1 C13 C17 0.0(4)
Th1 N1 C13 C17 -179.9(2)
C14 N1 C13 C18 -178.7(2)
Th1 N1 C13 C18 1.4(3)
C13 N1 C14 C15 0.8(4)
Th1 N1 C14 C15 -179.3(2)
N1 C14 C15 C16 -0.7(5)
C14 C15 C16 C17 -0.2(5)
C15 C16 C17 C13 1.0(5)
N1 C13 C17 C16 -0.9(5)
C18 C13 C17 C16 177.8(3)
C19 N2 C18 C22 -3.2(4)
Th1 N2 C18 C22 170.8(2)
C19 N2 C18 C13 174.6(3)
Th1 N2 C18 C13 -11.3(3)
N1 C13 C18 N2 6.5(4)
C17 C13 C18 N2 -172.3(3)
N1 C13 C18 C22 -175.7(3)
C17 C13 C18 C22 5.6(4)
C18 N2 C19 C20 2.2(4)
Th1 N2 C19 C20 -171.9(2)
N2 C19 C20 C21 0.4(5)
C19 C20 C21 C22 -2.0(5)
C20 C21 C22 C18 0.9(5)
N2 C18 C22 C21 1.7(5)
C13 C18 C22 C21 -176.0(3)
C26A O1A C23A C24A -30.2(11)
O1A C23A C24A C25A 15.8(12)
C23A C24A C25A C26A 3.6(12)
C23A O1A C26A C25A 32.1(10)
C24A C25A C26A O1A -21.7(11)
C26B O1B C23B C24B 35.2(9)
O1B C23B C24B C25B -35.2(10)
C23B C24B C25B C26B 22.3(10)
C23B O1B C26B C25B -20.6(9)
C24B C25B C26B O1B -2.0(10)
