#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:08:42 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232514 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/78/4347810.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_4347810
loop_
_publ_author_name
'Rehe, David'
'Kornienko, Anna Y.'
'Emge, Thomas J.'
'Brennan, John G.'
_publ_section_title
;
 Thorium Compounds with Bonds to Sulfur or Selenium: Synthesis, Structure,
 and Thermolysis.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6961
_journal_page_last               6967
_journal_paper_doi               10.1021/acs.inorgchem.6b00645
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C44 H20 F20 N4 Se4 Th, 1.5(N C5 H5)'
_chemical_formula_sum            'C51.5 H27.5 F20 N5.5 Se4 Th'
_chemical_formula_weight         1651.17
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.617(4)
_cell_angle_beta                 100.856(4)
_cell_angle_gamma                114.210(4)
_cell_formula_units_Z            2
_cell_length_a                   12.443(3)
_cell_length_b                   13.492(3)
_cell_length_c                   18.832(4)
_cell_measurement_reflns_used    6844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.22
_cell_volume                     2673.1(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.257
_diffrn_reflns_theta_min         1.753
_exptl_absorpt_coefficient_mu    5.625
_exptl_absorpt_correction_T_max  0.4318
_exptl_absorpt_correction_T_min  0.2437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (TWINABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.667
_refine_diff_density_min         -2.334
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         14348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10629
_reflns_number_total             14348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00645_si_001.cif
_cod_data_source_block           thsecf_P-1
_cod_original_cell_volume        2673.1(10)
_cod_database_code               4347810
_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. 
;
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
Th1 Th 0.89893(2) 0.25345(2) 0.22756(2) 0.01414(5) Uani 1 1 d . . . . .
Se1 Se 1.12950(4) 0.46801(4) 0.33292(3) 0.01867(10) Uani 1 1 d . . . . .
Se2 Se 0.82705(5) 0.04363(4) 0.09393(3) 0.02136(11) Uani 1 1 d . . . . .
Se3 Se 0.69631(5) 0.05564(4) 0.24406(3) 0.02088(11) Uani 1 1 d . . . . .
Se4 Se 0.82816(5) 0.44230(4) 0.25607(3) 0.02100(11) Uani 1 1 d . . . . .
F1 F 1.1544(3) 0.7018(2) 0.32305(19) 0.0382(8) Uani 1 1 d . . . . .
F2 F 1.3046(3) 0.8508(3) 0.2677(2) 0.0479(9) Uani 1 1 d . . . . .
F3 F 1.4585(3) 0.7987(3) 0.2006(2) 0.0483(9) Uani 1 1 d . . . . .
F4 F 1.4633(3) 0.5975(3) 0.19122(18) 0.0394(8) Uani 1 1 d . . . . .
F5 F 1.3223(3) 0.4517(2) 0.25126(16) 0.0284(7) Uani 1 1 d . . . . .
F6 F 1.0796(3) 0.0511(3) 0.08703(17) 0.0354(8) Uani 1 1 d . . . . .
F7 F 1.1679(3) -0.0939(3) 0.1118(2) 0.0554(10) Uani 1 1 d . . . . .
F8 F 1.0337(4) -0.2774(3) 0.1516(2) 0.0640(12) Uani 1 1 d . . . . .
F9 F 0.8066(4) -0.3153(3) 0.1657(2) 0.0564(11) Uani 1 1 d . . . . .
F10 F 0.7187(3) -0.1725(2) 0.14196(18) 0.0379(8) Uani 1 1 d . . . . .
F11 F 0.8187(3) 0.0417(2) 0.39858(17) 0.0311(7) Uani 1 1 d . . . . .
F12 F 0.7671(3) 0.0704(3) 0.53119(17) 0.0380(8) Uani 1 1 d . . . . .
F13 F 0.5867(3) 0.1307(3) 0.54626(17) 0.0379(8) Uani 1 1 d . . . . .
F14 F 0.4563(3) 0.1574(3) 0.4258(2) 0.0459(9) Uani 1 1 d . . . . .
F15 F 0.5036(3) 0.1258(3) 0.29188(18) 0.0360(7) Uani 1 1 d . . . . .
F16 F 0.5510(3) 0.3374(3) 0.25623(17) 0.0329(7) Uani 1 1 d . . . . .
F17 F 0.3456(3) 0.2868(3) 0.14618(18) 0.0348(8) Uani 1 1 d . . . . .
F18 F 0.3618(3) 0.3342(3) 0.01437(18) 0.0380(8) Uani 1 1 d . . . . .
F19 F 0.5855(3) 0.4300(3) -0.00749(16) 0.0336(7) Uani 1 1 d . . . . .
F20 F 0.7904(3) 0.4739(2) 0.09804(16) 0.0246(6) Uani 1 1 d . . . . .
C1 C 1.2304(5) 0.5697(4) 0.2887(3) 0.0211(10) Uani 1 1 d . . . . .
C2 C 1.2310(5) 0.6737(4) 0.2913(3) 0.0281(12) Uani 1 1 d . . . . .
C3 C 1.3067(5) 0.7511(4) 0.2636(3) 0.0326(13) Uani 1 1 d . . . . .
C4 C 1.3854(5) 0.7250(5) 0.2293(3) 0.0359(14) Uani 1 1 d . . . . .
C5 C 1.3881(5) 0.6238(5) 0.2251(3) 0.0284(12) Uani 1 1 d . . . . .
C6 C 1.3141(5) 0.5488(4) 0.2556(3) 0.0235(11) Uani 1 1 d . . . . .
C7 C 0.8961(5) -0.0532(4) 0.1155(3) 0.0262(12) Uani 1 1 d . . . . .
C8 C 1.0095(5) -0.0392(4) 0.1075(3) 0.0303(12) Uani 1 1 d . . . . .
C9 C 1.0556(6) -0.1140(5) 0.1198(3) 0.0384(15) Uani 1 1 d . . . . .
C10 C 0.9877(6) -0.2057(5) 0.1397(3) 0.0432(16) Uani 1 1 d . . . . .
C11 C 0.8751(6) -0.2243(5) 0.1477(3) 0.0380(14) Uani 1 1 d . . . . .
C12 C 0.8288(5) -0.1498(4) 0.1345(3) 0.0301(12) Uani 1 1 d . . . . .
C13 C 0.6649(4) 0.0832(4) 0.3404(3) 0.0207(10) Uani 1 1 d . . . . .
C14 C 0.7264(5) 0.0684(4) 0.4025(3) 0.0229(11) Uani 1 1 d . . . . .
C15 C 0.7035(5) 0.0853(4) 0.4723(3) 0.0275(12) Uani 1 1 d . . . . .
C16 C 0.6116(5) 0.1156(4) 0.4798(3) 0.0273(12) Uani 1 1 d . . . . .
C17 C 0.5462(5) 0.1289(4) 0.4191(3) 0.0297(12) Uani 1 1 d . . . . .
C18 C 0.5705(5) 0.1111(4) 0.3498(3) 0.0253(11) Uani 1 1 d . . . . .
C19 C 0.6796(4) 0.4092(4) 0.1819(3) 0.0178(10) Uani 1 1 d . . . . .
C20 C 0.5628(5) 0.3624(4) 0.1919(3) 0.0222(11) Uani 1 1 d . . . . .
C21 C 0.4575(5) 0.3377(4) 0.1363(3) 0.0235(11) Uani 1 1 d . . . . .
C22 C 0.4631(5) 0.3606(4) 0.0696(3) 0.0239(11) Uani 1 1 d . . . . .
C23 C 0.5785(5) 0.4087(4) 0.0578(3) 0.0233(11) Uani 1 1 d . . . . .
C24 C 0.6824(4) 0.4307(4) 0.1135(3) 0.0184(10) Uani 1 1 d . . . . .
N1 N 1.0201(4) 0.3516(3) 0.1407(2) 0.0212(9) Uani 1 1 d . . . . .
N2 N 1.0418(4) 0.1629(3) 0.2705(2) 0.0191(8) Uani 1 1 d . . . . .
N3 N 0.9343(4) 0.3041(3) 0.3771(2) 0.0180(8) Uani 1 1 d . . . . .
N4 N 0.7218(4) 0.2024(3) 0.0990(2) 0.0187(8) Uani 1 1 d . . . . .
C25 C 1.0281(4) 0.4511(4) 0.1347(3) 0.0229(10) Uani 1 1 d . . . . .
H25 H 0.9910 0.4867 0.1636 0.027 Uiso 1 1 calc R U . . .
C26 C 1.0874(5) 0.5047(5) 0.0885(3) 0.0329(13) Uani 1 1 d . . . . .
H26 H 1.0894 0.5745 0.0848 0.039 Uiso 1 1 calc R U . . .
C27 C 1.1440(5) 0.4539(6) 0.0477(3) 0.0431(16) Uani 1 1 d . . . . .
H27 H 1.1871 0.4891 0.0161 0.052 Uiso 1 1 calc R U . . .
C28 C 1.1367(5) 0.3526(6) 0.0539(3) 0.0373(15) Uani 1 1 d . . . . .
H28 H 1.1744 0.3164 0.0260 0.045 Uiso 1 1 calc R U . . .
C29 C 1.0754(5) 0.3031(4) 0.0998(3) 0.0253(11) Uani 1 1 d . . . . .
H29 H 1.0714 0.2326 0.1033 0.030 Uiso 1 1 calc R U . . .
C30 C 1.1550(5) 0.2005(4) 0.2607(3) 0.0214(10) Uani 1 1 d . . . . .
H30 H 1.1828 0.2627 0.2413 0.026 Uiso 1 1 calc R U . . .
C31 C 1.2322(5) 0.1535(4) 0.2775(3) 0.0252(11) Uani 1 1 d . . . . .
H31 H 1.3111 0.1826 0.2697 0.030 Uiso 1 1 calc R U . . .
C32 C 1.1925(5) 0.0631(4) 0.3058(3) 0.0277(12) Uani 1 1 d . . . . .
H32 H 1.2432 0.0282 0.3172 0.033 Uiso 1 1 calc R U . . .
C33 C 1.0787(5) 0.0245(4) 0.3172(3) 0.0262(11) Uani 1 1 d . . . . .
H33 H 1.0507 -0.0359 0.3382 0.031 Uiso 1 1 calc R U . . .
C34 C 1.0046(5) 0.0745(4) 0.2978(3) 0.0229(11) Uani 1 1 d . . . . .
H34 H 0.9246 0.0450 0.3040 0.027 Uiso 1 1 calc R U . . .
C35 C 1.0273(5) 0.3059(4) 0.4276(3) 0.0230(11) Uani 1 1 d . . . . .
H35 H 1.0841 0.2864 0.4087 0.028 Uiso 1 1 calc R U . . .
C36 C 1.0455(5) 0.3343(4) 0.5053(3) 0.0269(11) Uani 1 1 d . . . . .
H36 H 1.1129 0.3337 0.5384 0.032 Uiso 1 1 calc R U . . .
C37 C 0.9653(5) 0.3635(4) 0.5343(3) 0.0253(11) Uani 1 1 d . . . . .
H37 H 0.9755 0.3825 0.5876 0.030 Uiso 1 1 calc R U . . .
C38 C 0.8686(5) 0.3646(4) 0.4838(3) 0.0222(11) Uani 1 1 d . . . . .
H38 H 0.8125 0.3858 0.5022 0.027 Uiso 1 1 calc R U . . .
C39 C 0.8556(5) 0.3343(4) 0.4064(3) 0.0217(10) Uani 1 1 d . . . . .
H39 H 0.7890 0.3345 0.3722 0.026 Uiso 1 1 calc R U . . .
C40 C 0.6036(5) 0.1604(4) 0.0989(3) 0.0223(11) Uani 1 1 d . . . . .
H40 H 0.5865 0.1514 0.1449 0.027 Uiso 1 1 calc R U . . .
C41 C 0.5058(5) 0.1296(4) 0.0357(3) 0.0264(11) Uani 1 1 d . . . . .
H41 H 0.4238 0.1010 0.0388 0.032 Uiso 1 1 calc R U . . .
C42 C 0.5273(5) 0.1405(4) -0.0324(3) 0.0269(12) Uani 1 1 d . . . . .
H42 H 0.4610 0.1196 -0.0766 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6489(5) 0.1829(4) -0.0339(3) 0.0282(12) Uani 1 1 d . . . . .
H43 H 0.6677 0.1917 -0.0795 0.034 Uiso 1 1 calc R U . . .
C44 C 0.7419(5) 0.2119(4) 0.0319(3) 0.0230(11) Uani 1 1 d . . . . .
H44 H 0.8246 0.2401 0.0302 0.028 Uiso 1 1 calc R U . . .
N5 N 0.8971(5) 0.8499(4) 0.4074(3) 0.0443(14) Uani 1 1 d . . . . .
C45 C 0.8489(6) 0.8680(5) 0.4646(3) 0.0335(13) Uani 1 1 d . . . . .
H45 H 0.8991 0.9352 0.5081 0.040 Uiso 1 1 calc R U . . .
C46 C 0.7342(6) 0.7967(5) 0.4641(4) 0.0427(15) Uani 1 1 d . . . . .
H46 H 0.7047 0.8146 0.5056 0.051 Uiso 1 1 calc R U . . .
C47 C 0.6611(6) 0.6980(6) 0.4023(5) 0.059(2) Uani 1 1 d . . . . .
H47 H 0.5804 0.6454 0.4003 0.070 Uiso 1 1 calc R U . . .
C48 C 0.7087(8) 0.6770(6) 0.3425(4) 0.068(2) Uani 1 1 d . . . . .
H48 H 0.6609 0.6103 0.2984 0.081 Uiso 1 1 calc R U . . .
C49 C 0.8244(8) 0.7541(6) 0.3490(4) 0.055(2) Uani 1 1 d . . . . .
H49 H 0.8562 0.7382 0.3083 0.066 Uiso 1 1 calc R U . . .
C50 C 0.4980(8) 0.4224(6) 0.4398(4) 0.080(2) Uani 0.5 1 d . . P A 1
H50 H 0.4943 0.3675 0.3968 0.096 Uiso 0.5 1 calc R U P A 1
C51 C 0.3980(7) 0.4442(6) 0.4383(4) 0.065(2) Uani 1 1 d . . . A 1
H51 H 0.3267 0.4040 0.3941 0.078 Uiso 1 1 calc R U . A 1
C52 C 0.4005(7) 0.5222(6) 0.4989(4) 0.0582(19) Uani 1 1 d . . . A 1
H52 H 0.3319 0.5369 0.4977 0.070 Uiso 1 1 calc R U . A 1
N6 N 0.4980(8) 0.4224(6) 0.4398(4) 0.080(2) Uani 0.5 1 d . . 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'
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
N1 Th1 N2 96.78(12) .
N1 Th1 N3 134.91(12) .
N2 Th1 N3 77.08(11) .
N1 Th1 N4 75.15(12) .
N2 Th1 N4 134.97(11) .
N3 Th1 N4 138.85(11) .
N1 Th1 Se3 149.96(9) .
N2 Th1 Se3 85.99(9) .
N3 Th1 Se3 74.94(8) .
N4 Th1 Se3 81.79(8) .
N1 Th1 Se4 87.08(8) .
N2 Th1 Se4 150.61(8) .
N3 Th1 Se4 79.65(8) .
N4 Th1 Se4 74.21(7) .
Se3 Th1 Se4 105.05(2) .
N1 Th1 Se1 72.81(9) .
N2 Th1 Se1 79.79(9) .
N3 Th1 Se1 62.11(8) .
N4 Th1 Se1 135.10(8) .
Se3 Th1 Se1 136.709(18) .
Se4 Th1 Se1 73.55(2) .
N1 Th1 Se2 79.78(8) .
N2 Th1 Se2 73.55(8) .
N3 Th1 Se2 136.98(8) .
N4 Th1 Se2 61.44(7) .
Se3 Th1 Se2 72.324(19) .
Se4 Th1 Se2 135.580(17) .
Se1 Th1 Se2 138.848(16) .
C1 Se1 Th1 118.39(14) .
C7 Se2 Th1 115.05(14) .
C13 Se3 Th1 115.43(13) .
C19 Se4 Th1 113.65(12) .
C2 C1 C6 115.3(4) .
C2 C1 Se1 121.8(4) .
C6 C1 Se1 122.8(3) .
F1 C2 C3 117.3(5) .
F1 C2 C1 119.4(4) .
C3 C2 C1 123.3(5) .
F2 C3 C2 121.2(5) .
F2 C3 C4 119.5(5) .
C2 C3 C4 119.3(5) .
F3 C4 C5 120.1(5) .
F3 C4 C3 120.2(5) .
C5 C4 C3 119.7(5) .
F4 C5 C4 120.0(5) .
F4 C5 C6 120.0(5) .
C4 C5 C6 120.0(5) .
F5 C6 C5 117.5(4) .
F5 C6 C1 120.1(4) .
C5 C6 C1 122.4(5) .
C8 C7 C12 115.7(5) .
C8 C7 Se2 123.3(4) .
C12 C7 Se2 120.8(4) .
F6 C8 C7 119.5(5) .
F6 C8 C9 117.9(5) .
C7 C8 C9 122.6(5) .
F7 C9 C10 121.2(5) .
F7 C9 C8 119.2(6) .
C10 C9 C8 119.6(5) .
F8 C10 C9 118.9(6) .
F8 C10 C11 120.7(6) .
C9 C10 C11 120.3(5) .
F9 C11 C10 120.8(5) .
F9 C11 C12 119.4(6) .
C10 C11 C12 119.7(6) .
F10 C12 C11 117.3(5) .
F10 C12 C7 120.6(4) .
C11 C12 C7 122.0(5) .
C14 C13 C18 115.7(4) .
C14 C13 Se3 122.4(3) .
C18 C13 Se3 121.7(4) .
F11 C14 C13 119.7(4) .
F11 C14 C15 116.7(5) .
C13 C14 C15 123.5(5) .
F12 C15 C16 120.2(4) .
F12 C15 C14 120.9(5) .
C16 C15 C14 118.9(5) .
F13 C16 C17 120.4(5) .
F13 C16 C15 119.9(5) .
C17 C16 C15 119.7(4) .
F14 C17 C16 120.0(4) .
F14 C17 C18 119.7(5) .
C16 C17 C18 120.3(5) .
F15 C18 C17 117.9(4) .
F15 C18 C13 120.3(4) .
C17 C18 C13 121.7(5) .
C24 C19 C20 115.7(4) .
C24 C19 Se4 120.9(3) .
C20 C19 Se4 123.4(4) .
F16 C20 C21 118.6(4) .
F16 C20 C19 119.8(5) .
C21 C20 C19 121.6(4) .
F17 C21 C22 118.6(5) .
F17 C21 C20 119.9(4) .
C22 C21 C20 121.4(5) .
F18 C22 C21 122.1(5) .
F18 C22 C23 119.2(4) .
C21 C22 C23 118.7(5) .
F19 C23 C24 121.4(4) .
F19 C23 C22 119.6(5) .
C24 C23 C22 119.0(4) .
F20 C24 C23 116.4(4) .
F20 C24 C19 120.0(4) .
C23 C24 C19 123.6(4) .
C25 N1 C29 117.4(4) .
C25 N1 Th1 120.8(3) .
C29 N1 Th1 121.8(3) .
C34 N2 C30 117.0(4) .
C34 N2 Th1 123.0(3) .
C30 N2 Th1 119.9(3) .
C35 N3 C39 116.4(4) .
C35 N3 Th1 124.8(3) .
C39 N3 Th1 118.8(3) .
C40 N4 C44 116.4(4) .
C40 N4 Th1 118.8(3) .
C44 N4 Th1 124.7(3) .
N1 C25 C26 123.3(4) .
N1 C25 H25 118.4 .
C26 C25 H25 118.4 .
C25 C26 C27 118.2(5) .
C25 C26 H26 120.9 .
C27 C26 H26 120.9 .
C28 C27 C26 118.7(5) .
C28 C27 H27 120.6 .
C26 C27 H27 120.6 .
C29 C28 C27 120.3(5) .
C29 C28 H28 119.8 .
C27 C28 H28 119.8 .
N1 C29 C28 122.0(5) .
N1 C29 H29 119.0 .
C28 C29 H29 119.0 .
N2 C30 C31 123.6(4) .
N2 C30 H30 118.2 .
C31 C30 H30 118.2 .
C30 C31 C32 118.6(5) .
C30 C31 H31 120.7 .
C32 C31 H31 120.7 .
C33 C32 C31 118.9(5) .
C33 C32 H32 120.5 .
C31 C32 H32 120.5 .
C32 C33 C34 119.5(5) .
C32 C33 H33 120.2 .
C34 C33 H33 120.2 .
N2 C34 C33 122.5(5) .
N2 C34 H34 118.8 .
C33 C34 H34 118.8 .
N3 C35 C36 124.0(4) .
N3 C35 H35 118.0 .
C36 C35 H35 118.0 .
C37 C36 C35 119.2(5) .
C37 C36 H36 120.4 .
C35 C36 H36 120.4 .
C36 C37 C38 118.5(4) .
C36 C37 H37 120.8 .
C38 C37 H37 120.8 .
C39 C38 C37 119.0(4) .
C39 C38 H38 120.5 .
C37 C38 H38 120.5 .
N3 C39 C38 122.8(5) .
N3 C39 H39 118.6 .
C38 C39 H39 118.6 .
N4 C40 C41 123.3(5) .
N4 C40 H40 118.3 .
C41 C40 H40 118.3 .
C40 C41 C42 119.9(5) .
C40 C41 H41 120.1 .
C42 C41 H41 120.1 .
C41 C42 C43 117.9(5) .
C41 C42 H42 121.1 .
C43 C42 H42 121.1 .
C44 C43 C42 118.8(5) .
C44 C43 H43 120.6 .
C42 C43 H43 120.6 .
N4 C44 C43 123.7(5) .
N4 C44 H44 118.2 .
C43 C44 H44 118.2 .
C49 N5 C45 115.3(6) .
C46 C45 N5 124.4(6) .
C46 C45 H45 117.8 .
N5 C45 H45 117.8 .
C45 C46 C47 118.6(6) .
C45 C46 H46 120.7 .
C47 C46 H46 120.7 .
C46 C47 C48 118.2(6) .
C46 C47 H47 120.9 .
C48 C47 H47 120.9 .
C49 C48 C47 118.2(6) .
C49 C48 H48 120.9 .
C47 C48 H48 120.9 .
N5 C49 C48 125.4(6) .
N5 C49 H49 117.3 .
C48 C49 H49 117.3 .
C52 C50 C51 120.7(7) 2_666
C52 C50 H50 119.6 2_666
C51 C50 H50 119.6 .
C52 C51 C50 121.0(7) .
C52 C51 H51 119.5 .
C50 C51 H51 119.5 .
C50 C52 C51 118.3(7) 2_666
C50 C52 H52 120.9 2_666
C51 C52 H52 120.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 N1 2.635(4) .
Th1 N2 2.642(4) .
Th1 N3 2.653(4) .
Th1 N4 2.685(4) .
Th1 Se3 2.9519(7) .
Th1 Se4 2.9961(7) .
Th1 Se1 3.0137(7) .
Th1 Se2 3.0183(7) .
Se1 C1 1.906(5) .
Se2 C7 1.905(5) .
Se3 C13 1.916(4) .
Se4 C19 1.909(5) .
F1 C2 1.350(5) .
F2 C3 1.342(5) .
F3 C4 1.336(6) .
F4 C5 1.343(5) .
F5 C6 1.342(5) .
F6 C8 1.362(6) .
F7 C9 1.354(6) .
F8 C10 1.347(6) .
F9 C11 1.335(7) .
F10 C12 1.319(6) .
F11 C14 1.347(5) .
F12 C15 1.341(6) .
F13 C16 1.338(5) .
F14 C17 1.340(5) .
F15 C18 1.345(6) .
F16 C20 1.345(5) .
F17 C21 1.348(5) .
F18 C22 1.332(6) .
F19 C23 1.333(5) .
F20 C24 1.346(5) .
C1 C2 1.390(6) .
C1 C6 1.400(6) .
C2 C3 1.365(7) .
C3 C4 1.386(8) .
C4 C5 1.366(7) .
C5 C6 1.375(6) .
C7 C8 1.387(7) .
C7 C12 1.396(7) .
C8 C9 1.388(7) .
C9 C10 1.361(9) .
C10 C11 1.363(8) .
C11 C12 1.390(7) .
C13 C14 1.373(7) .
C13 C18 1.402(6) .
C14 C15 1.386(6) .
C15 C16 1.383(7) .
C16 C17 1.364(8) .
C17 C18 1.387(7) .
C19 C24 1.384(6) .
C19 C20 1.397(6) .
C20 C21 1.377(7) .
C21 C22 1.364(7) .
C22 C23 1.396(7) .
C23 C24 1.378(7) .
N1 C25 1.336(6) .
N1 C29 1.358(5) .
N2 C34 1.344(6) .
N2 C30 1.351(6) .
N3 C35 1.340(6) .
N3 C39 1.364(5) .
N4 C40 1.342(6) .
N4 C44 1.355(6) .
C25 C26 1.378(7) .
C25 H25 0.9500 .
C26 C27 1.388(8) .
C26 H26 0.9500 .
C27 C28 1.364(8) .
C27 H27 0.9500 .
C28 C29 1.363(7) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.378(6) .
C30 H30 0.9500 .
C31 C32 1.380(7) .
C31 H31 0.9500 .
C32 C33 1.372(7) .
C32 H32 0.9500 .
C33 C34 1.388(7) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.377(7) .
C35 H35 0.9500 .
C36 C37 1.373(7) .
C36 H36 0.9500 .
C37 C38 1.394(7) .
C37 H37 0.9500 .
C38 C39 1.384(6) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.376(7) .
C40 H40 0.9500 .
C41 C42 1.383(7) .
C41 H41 0.9500 .
C42 C43 1.390(7) .
C42 H42 0.9500 .
C43 C44 1.381(7) .
C43 H43 0.9500 .
C44 H44 0.9500 .
N5 C49 1.320(9) .
N5 C45 1.352(6) .
C45 C46 1.352(8) .
C45 H45 0.9500 .
C46 C47 1.373(9) .
C46 H46 0.9500 .
C47 C48 1.397(10) .
C47 H47 0.9500 .
C48 C49 1.348(11) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C52 1.336(10) 2_666
C50 C51 1.388(10) .
C50 H50 0.9500 .
C51 C52 1.359(10) .
C51 H51 0.9500 .
C52 C50 1.336(10) 2_666
C52 H52 0.9500 .
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_4
C6 C1 C2 F1 -179.3(4) . .
Se1 C1 C2 F1 -2.9(7) . .
C6 C1 C2 C3 0.2(8) . .
Se1 C1 C2 C3 176.6(4) . .
F1 C2 C3 F2 -0.1(8) . .
C1 C2 C3 F2 -179.6(5) . .
F1 C2 C3 C4 -178.9(5) . .
C1 C2 C3 C4 1.6(9) . .
F2 C3 C4 F3 0.0(8) . .
C2 C3 C4 F3 178.8(5) . .
F2 C3 C4 C5 179.9(5) . .
C2 C3 C4 C5 -1.4(8) . .
F3 C4 C5 F4 -0.8(8) . .
C3 C4 C5 F4 179.4(5) . .
F3 C4 C5 C6 179.1(5) . .
C3 C4 C5 C6 -0.8(8) . .
F4 C5 C6 F5 1.2(7) . .
C4 C5 C6 F5 -178.7(5) . .
F4 C5 C6 C1 -177.4(5) . .
C4 C5 C6 C1 2.7(8) . .
C2 C1 C6 F5 179.0(4) . .
Se1 C1 C6 F5 2.6(7) . .
C2 C1 C6 C5 -2.4(7) . .
Se1 C1 C6 C5 -178.8(4) . .
C12 C7 C8 F6 178.2(4) . .
Se2 C7 C8 F6 3.4(7) . .
C12 C7 C8 C9 -1.8(7) . .
Se2 C7 C8 C9 -176.7(4) . .
F6 C8 C9 F7 0.7(7) . .
C7 C8 C9 F7 -179.2(5) . .
F6 C8 C9 C10 -179.4(5) . .
C7 C8 C9 C10 0.6(8) . .
F7 C9 C10 F8 0.0(8) . .
C8 C9 C10 F8 -179.8(5) . .
F7 C9 C10 C11 179.7(5) . .
C8 C9 C10 C11 -0.1(9) . .
F8 C10 C11 F9 -1.6(8) . .
C9 C10 C11 F9 178.6(5) . .
F8 C10 C11 C12 -179.4(5) . .
C9 C10 C11 C12 0.9(8) . .
F9 C11 C12 F10 1.2(7) . .
C10 C11 C12 F10 179.0(5) . .
F9 C11 C12 C7 180.0(5) . .
C10 C11 C12 C7 -2.2(8) . .
C8 C7 C12 F10 -178.7(4) . .
Se2 C7 C12 F10 -3.7(7) . .
C8 C7 C12 C11 2.6(7) . .
Se2 C7 C12 C11 177.6(4) . .
C18 C13 C14 F11 -179.8(4) . .
Se3 C13 C14 F11 5.0(6) . .
C18 C13 C14 C15 -3.4(7) . .
Se3 C13 C14 C15 -178.6(4) . .
F11 C14 C15 F12 -2.9(7) . .
C13 C14 C15 F12 -179.5(4) . .
F11 C14 C15 C16 178.5(4) . .
C13 C14 C15 C16 1.9(7) . .
F12 C15 C16 F13 0.4(7) . .
C14 C15 C16 F13 179.0(4) . .
F12 C15 C16 C17 -179.1(5) . .
C14 C15 C16 C17 -0.5(7) . .
F13 C16 C17 F14 0.0(7) . .
C15 C16 C17 F14 179.5(4) . .
F13 C16 C17 C18 -178.8(4) . .
C15 C16 C17 C18 0.7(8) . .
F14 C17 C18 F15 1.4(7) . .
C16 C17 C18 F15 -179.8(5) . .
F14 C17 C18 C13 178.9(4) . .
C16 C17 C18 C13 -2.3(8) . .
C14 C13 C18 F15 -179.0(4) . .
Se3 C13 C18 F15 -3.8(6) . .
C14 C13 C18 C17 3.5(7) . .
Se3 C13 C18 C17 178.7(4) . .
C24 C19 C20 F16 179.1(4) . .
Se4 C19 C20 F16 -0.7(6) . .
C24 C19 C20 C21 1.1(6) . .
Se4 C19 C20 C21 -178.7(3) . .
F16 C20 C21 F17 -1.7(6) . .
C19 C20 C21 F17 176.3(4) . .
F16 C20 C21 C22 -179.7(4) . .
C19 C20 C21 C22 -1.7(7) . .
F17 C21 C22 F18 0.1(7) . .
C20 C21 C22 F18 178.1(4) . .
F17 C21 C22 C23 -177.2(4) . .
C20 C21 C22 C23 0.8(7) . .
F18 C22 C23 F19 1.7(6) . .
C21 C22 C23 F19 179.0(4) . .
F18 C22 C23 C24 -176.9(4) . .
C21 C22 C23 C24 0.5(7) . .
F19 C23 C24 F20 -0.4(6) . .
C22 C23 C24 F20 178.1(4) . .
F19 C23 C24 C19 -179.5(4) . .
C22 C23 C24 C19 -1.0(7) . .
C20 C19 C24 F20 -178.9(4) . .
Se4 C19 C24 F20 0.9(5) . .
C20 C19 C24 C23 0.2(6) . .
Se4 C19 C24 C23 -180.0(3) . .
C29 N1 C25 C26 1.1(7) . .
Th1 N1 C25 C26 -178.2(4) . .
N1 C25 C26 C27 -1.6(8) . .
C25 C26 C27 C28 1.2(8) . .
C26 C27 C28 C29 -0.5(9) . .
C25 N1 C29 C28 -0.3(7) . .
Th1 N1 C29 C28 179.0(4) . .
C27 C28 C29 N1 0.0(8) . .
C34 N2 C30 C31 -0.3(7) . .
Th1 N2 C30 C31 -176.2(4) . .
N2 C30 C31 C32 -0.1(7) . .
C30 C31 C32 C33 -0.9(7) . .
C31 C32 C33 C34 2.1(7) . .
C30 N2 C34 C33 1.5(7) . .
Th1 N2 C34 C33 177.3(3) . .
C32 C33 C34 N2 -2.5(7) . .
C39 N3 C35 C36 1.0(7) . .
Th1 N3 C35 C36 178.9(3) . .
N3 C35 C36 C37 -0.4(7) . .
C35 C36 C37 C38 -0.7(7) . .
C36 C37 C38 C39 1.2(7) . .
C35 N3 C39 C38 -0.5(6) . .
Th1 N3 C39 C38 -178.5(3) . .
C37 C38 C39 N3 -0.6(7) . .
C44 N4 C40 C41 -1.2(6) . .
Th1 N4 C40 C41 -178.8(3) . .
N4 C40 C41 C42 0.7(7) . .
C40 C41 C42 C43 -0.1(7) . .
C41 C42 C43 C44 0.0(7) . .
C40 N4 C44 C43 1.1(6) . .
Th1 N4 C44 C43 178.6(3) . .
C42 C43 C44 N4 -0.6(7) . .
C49 N5 C45 C46 -1.3(9) . .
N5 C45 C46 C47 1.2(10) . .
C45 C46 C47 C48 -0.9(10) . .
C46 C47 C48 C49 0.8(10) . .
C45 N5 C49 C48 1.2(10) . .
C47 C48 C49 N5 -1.0(11) . .
C52 C50 C51 C52 -0.1(14) 2_666 .
C50 C51 C52 C50 0.1(13) . 2_666
