#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:49:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180156 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/52/7105227.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_7105227
loop_
_publ_author_name
'Dutton, Jason L'
'Battista, Taylor L'
'Sgro, Michael J'
'Ragogna, Paul J'
_publ_section_title
;
 Diazabutadiene complexes of selenium as Se2+ transfer reagents.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1041
_journal_page_last               1043
_journal_paper_doi               10.1039/b917841d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C24 H40 F6 N4 O6 S2 Se'
_chemical_formula_weight         737.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.181(2)
_cell_length_b                   17.678(4)
_cell_length_c                   15.178(3)
_cell_measurement_reflns_used    28792
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_cell_volume                     3255.5(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12210
_diffrn_reflns_theta_full        26.19
_diffrn_reflns_theta_max         26.19
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_correction_T_min  0.7728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         .555
_refine_diff_density_min         -.573
_refine_diff_density_rms         .076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+4.8791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                5095
_reflns_number_total             6449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917841d.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.62213(2) 0.970352(16) 0.777727(18) 0.02082(9) Uani 1 1 d . . .
S21 S 0.33478(7) 0.89889(5) 0.70095(6) 0.0346(2) Uani 1 1 d . . .
S11 S 0.80642(7) 0.81705(5) 0.92928(5) 0.03092(19) Uani 1 1 d . . .
N32 N 0.8273(2) 0.97823(14) 0.69480(15) 0.0233(5) Uani 1 1 d . . .
F23 F 0.16536(17) 0.92355(13) 0.79275(14) 0.0468(5) Uani 1 1 d . . .
N31 N 0.8326(2) 1.05027(14) 0.81234(16) 0.0230(5) Uani 1 1 d . . .
O13 O 0.7413(2) 0.77281(17) 0.98321(16) 0.0489(7) Uani 1 1 d . . .
F22 F 0.2393(2) 0.81373(16) 0.8126(2) 0.0751(9) Uani 1 1 d . . .
N22 N 0.4989(2) 1.10406(14) 0.82086(15) 0.0218(5) Uani 1 1 d . . .
F21 F 0.13872(18) 0.83813(15) 0.69398(19) 0.0694(8) Uani 1 1 d . . .
N21 N 0.5590(2) 1.11438(14) 0.68978(15) 0.0224(5) Uani 1 1 d . . .
C12 C 0.9288(2) 1.01389(18) 0.7029(2) 0.0264(7) Uani 1 1 d . . .
C20 C 0.5557(2) 1.06836(17) 0.76065(18) 0.0220(6) Uani 1 1 d . . .
O12 O 0.7532(2) 0.83734(14) 0.84438(15) 0.0392(6) Uani 1 1 d . . .
O23 O 0.2932(3) 0.95719(19) 0.6424(2) 0.0711(10) Uani 1 1 d . . .
O22 O 0.3728(2) 0.83134(16) 0.66081(18) 0.0509(7) Uani 1 1 d . . .
C11 C 0.9327(2) 1.05859(19) 0.7761(2) 0.0268(7) Uani 1 1 d . . .
O21 O 0.4058(2) 0.92453(16) 0.77701(18) 0.0486(7) Uani 1 1 d . . .
C10 C 0.7695(2) 1.00185(17) 0.76193(19) 0.0217(6) Uani 1 1 d . . .
O11 O 0.8652(3) 0.8778(2) 0.9737(2) 0.0796(11) Uani 1 1 d . . .
C24 C 0.7083(3) 1.1381(2) 0.5913(2) 0.0368(8) Uani 1 1 d . . .
H24A H 0.6888 1.1915 0.5822 0.055 Uiso 1 1 calc R . .
H24B H 0.7410 1.1188 0.5391 0.055 Uiso 1 1 calc R . .
H24C H 0.7615 1.1332 0.6433 0.055 Uiso 1 1 calc R . .
C17 C 0.7959(3) 1.08823(18) 0.89274(19) 0.0265(7) Uani 1 1 d . . .
H17A H 0.7207 1.0683 0.9010 0.032 Uiso 1 1 calc R . .
C22 C 0.5041(3) 1.18086(18) 0.7061(2) 0.0259(7) Uani 1 1 d . . .
C18 C 0.7837(3) 1.1727(2) 0.8772(3) 0.0453(9) Uani 1 1 d . . .
H18A H 0.8560 1.1948 0.8694 0.068 Uiso 1 1 calc R . .
H18B H 0.7534 1.1962 0.9283 0.068 Uiso 1 1 calc R . .
H18C H 0.7338 1.1818 0.8240 0.068 Uiso 1 1 calc R . .
C13 C 0.7909(3) 0.91601(18) 0.63166(19) 0.0272(7) Uani 1 1 d . . .
H13A H 0.7128 0.9039 0.6416 0.033 Uiso 1 1 calc R . .
C21 C 0.4653(2) 1.17414(17) 0.7868(2) 0.0249(7) Uani 1 1 d . . .
C23 C 0.6049(3) 1.09276(19) 0.60568(19) 0.0271(7) Uani 1 1 d . . .
H23A H 0.6277 1.0385 0.6117 0.033 Uiso 1 1 calc R . .
C31 C 0.2143(3) 0.8675(2) 0.7534(2) 0.0388(8) Uani 1 1 d . . .
C14 C 0.8580(3) 0.84497(19) 0.6531(2) 0.0328(7) Uani 1 1 d . . .
H14A H 0.9347 0.8537 0.6411 0.049 Uiso 1 1 calc R . .
H14B H 0.8275 0.8031 0.6163 0.049 Uiso 1 1 calc R . .
H14C H 0.8551 0.8322 0.7157 0.049 Uiso 1 1 calc R . .
F12 F 0.9848(2) 0.78515(19) 0.85306(18) 0.0863(10) Uani 1 1 d . . .
C26 C 0.4745(3) 1.07204(18) 0.90790(19) 0.0278(7) Uani 1 1 d . . .
H26A H 0.5143 1.0227 0.9154 0.033 Uiso 1 1 calc R . .
C30 C 0.4926(3) 1.24765(19) 0.6463(2) 0.0321(7) Uani 1 1 d . . .
H30A H 0.4310 1.2394 0.6012 0.048 Uiso 1 1 calc R . .
H30B H 0.5608 1.2546 0.6175 0.048 Uiso 1 1 calc R . .
H30C H 0.4783 1.2929 0.6808 0.048 Uiso 1 1 calc R . .
F13 F 0.9733(2) 0.7290(2) 0.97557(19) 0.1014(12) Uani 1 1 d . . .
C15 C 0.7919(3) 0.9395(2) 0.5349(2) 0.0343(8) Uani 1 1 d . . .
H15A H 0.7521 0.9874 0.5252 0.051 Uiso 1 1 calc R . .
H15B H 0.7560 0.9003 0.4969 0.051 Uiso 1 1 calc R . .
H15C H 0.8682 0.9459 0.5206 0.051 Uiso 1 1 calc R . .
C28 C 0.5191(3) 1.1234(2) 0.9833(2) 0.0361(8) Uani 1 1 d . . .
H28A H 0.5974 1.1333 0.9784 0.054 Uiso 1 1 calc R . .
H28B H 0.5099 1.0987 1.0400 0.054 Uiso 1 1 calc R . .
H28C H 0.4785 1.1713 0.9801 0.054 Uiso 1 1 calc R . .
F11 F 0.8731(3) 0.69351(17) 0.8607(2) 0.1041(12) Uani 1 1 d . . .
C29 C 0.3993(3) 1.23153(19) 0.8312(2) 0.0350(8) Uani 1 1 d . . .
H29A H 0.4491 1.2658 0.8662 0.053 Uiso 1 1 calc R . .
H29B H 0.3511 1.2059 0.8701 0.053 Uiso 1 1 calc R . .
H29C H 0.3543 1.2606 0.7864 0.053 Uiso 1 1 calc R . .
C25 C 0.5160(3) 1.0970(2) 0.5288(2) 0.0400(9) Uani 1 1 d . . .
H25A H 0.4498 1.0707 0.5447 0.060 Uiso 1 1 calc R . .
H25B H 0.5428 1.0730 0.4766 0.060 Uiso 1 1 calc R . .
H25C H 0.4983 1.1501 0.5156 0.060 Uiso 1 1 calc R . .
C19 C 0.8688(3) 1.0676(2) 0.9752(2) 0.0408(9) Uani 1 1 d . . .
H19A H 0.8789 1.0126 0.9777 0.061 Uiso 1 1 calc R . .
H19B H 0.8339 1.0845 1.0276 0.061 Uiso 1 1 calc R . .
H19C H 0.9406 1.0923 0.9738 0.061 Uiso 1 1 calc R . .
C27 C 0.3523(3) 1.0556(2) 0.9092(2) 0.0408(9) Uani 1 1 d . . .
H27A H 0.3113 1.1034 0.9081 0.061 Uiso 1 1 calc R . .
H27B H 0.3397 1.0275 0.9630 0.061 Uiso 1 1 calc R . .
H27C H 0.3269 1.0254 0.8572 0.061 Uiso 1 1 calc R . .
C16 C 1.0255(3) 1.1083(2) 0.8130(2) 0.0439(9) Uani 1 1 d . . .
H16A H 1.0885 1.1023 0.7778 0.066 Uiso 1 1 calc R . .
H16B H 1.0472 1.0938 0.8744 0.066 Uiso 1 1 calc R . .
H16C H 1.0014 1.1612 0.8111 0.066 Uiso 1 1 calc R . .
C41 C 0.9147(4) 0.7536(3) 0.9034(3) 0.0541(11) Uani 1 1 d . . .
C40 C 1.0135(3) 1.0079(2) 0.6373(2) 0.0347(8) Uani 1 1 d . . .
H40A H 0.9884 1.0360 0.5836 0.052 Uiso 1 1 calc R . .
H40B H 1.0241 0.9546 0.6224 0.052 Uiso 1 1 calc R . .
H40C H 1.0835 1.0292 0.6631 0.052 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -.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
C10 Se1 C20 96.26(12) . . ?
C10 Se1 O21 172.61(10) . . ?
C20 Se1 O21 82.74(11) . . ?
C10 Se1 O12 77.95(10) . . ?
C20 Se1 O12 165.48(10) . . ?
O21 Se1 O12 104.68(8) . . ?
O23 S21 O22 116.56(19) . . ?
O23 S21 O21 115.1(2) . . ?
O22 S21 O21 113.88(17) . . ?
O23 S21 C31 103.78(18) . . ?
O22 S21 C31 103.59(17) . . ?
O21 S21 C31 101.22(16) . . ?
O13 S11 O11 115.0(2) . . ?
O13 S11 O12 115.01(15) . . ?
O11 S11 O12 113.8(2) . . ?
O13 S11 C41 103.85(19) . . ?
O11 S11 C41 103.0(2) . . ?
O12 S11 C41 103.96(17) . . ?
C10 N32 C12 108.2(2) . . ?
C10 N32 C13 124.3(2) . . ?
C12 N32 C13 127.0(2) . . ?
C10 N31 C11 108.6(2) . . ?
C10 N31 C17 123.6(2) . . ?
C11 N31 C17 127.7(3) . . ?
C20 N22 C21 108.5(2) . . ?
C20 N22 C26 125.2(2) . . ?
C21 N22 C26 126.3(2) . . ?
C20 N21 C22 108.6(2) . . ?
C20 N21 C23 124.6(3) . . ?
C22 N21 C23 126.6(2) . . ?
C11 C12 N32 107.6(3) . . ?
C11 C12 C40 127.3(3) . . ?
N32 C12 C40 124.8(3) . . ?
N22 C20 N21 108.1(3) . . ?
N22 C20 Se1 124.4(2) . . ?
N21 C20 Se1 127.5(2) . . ?
S11 O12 Se1 133.63(15) . . ?
C12 C11 N31 107.1(3) . . ?
C12 C11 C16 128.0(3) . . ?
N31 C11 C16 124.9(3) . . ?
S21 O21 Se1 126.64(15) . . ?
N31 C10 N32 108.4(3) . . ?
N31 C10 Se1 127.5(2) . . ?
N32 C10 Se1 124.1(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N31 C17 C19 111.8(3) . . ?
N31 C17 C18 110.3(3) . . ?
C19 C17 C18 114.1(3) . . ?
N31 C17 H17A 106.7 . . ?
C19 C17 H17A 106.7 . . ?
C18 C17 H17A 106.7 . . ?
C21 C22 N21 107.5(3) . . ?
C21 C22 C30 126.7(3) . . ?
N21 C22 C30 125.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N32 C13 C14 110.3(2) . . ?
N32 C13 C15 112.8(3) . . ?
C14 C13 C15 112.4(3) . . ?
N32 C13 H13A 107.0 . . ?
C14 C13 H13A 107.0 . . ?
C15 C13 H13A 107.0 . . ?
C22 C21 N22 107.4(3) . . ?
C22 C21 C29 126.4(3) . . ?
N22 C21 C29 126.3(3) . . ?
N21 C23 C25 110.4(3) . . ?
N21 C23 C24 111.4(3) . . ?
C25 C23 C24 113.9(3) . . ?
N21 C23 H23A 106.9 . . ?
C25 C23 H23A 106.9 . . ?
C24 C23 H23A 106.9 . . ?
F22 C31 F23 108.4(3) . . ?
F22 C31 F21 106.4(3) . . ?
F23 C31 F21 106.5(3) . . ?
F22 C31 S21 111.8(2) . . ?
F23 C31 S21 112.4(3) . . ?
F21 C31 S21 111.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N22 C26 C27 110.9(3) . . ?
N22 C26 C28 110.7(3) . . ?
C27 C26 C28 112.9(3) . . ?
N22 C26 H26A 107.3 . . ?
C27 C26 H26A 107.3 . . ?
C28 C26 H26A 107.3 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F12 C41 F11 107.2(4) . . ?
F12 C41 F13 106.8(4) . . ?
F11 C41 F13 107.2(4) . . ?
F12 C41 S11 112.7(3) . . ?
F11 C41 S11 110.5(3) . . ?
F13 C41 S11 112.1(3) . . ?
C12 C40 H40A 109.5 . . ?
C12 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C12 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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
Se1 C10 1.915(3) . ?
Se1 C20 1.920(3) . ?
Se1 O21 2.755(3) . ?
Se1 O12 2.969(2) . ?
S21 O23 1.425(3) . ?
S21 O22 1.436(3) . ?
S21 O21 1.452(3) . ?
S21 C31 1.817(4) . ?
S11 O13 1.424(3) . ?
S11 O11 1.426(3) . ?
S11 O12 1.436(2) . ?
S11 C41 1.802(4) . ?
N32 C10 1.355(4) . ?
N32 C12 1.383(4) . ?
N32 C13 1.500(4) . ?
F23 C31 1.326(4) . ?
N31 C10 1.343(4) . ?
N31 C11 1.390(4) . ?
N31 C17 1.495(4) . ?
F22 C31 1.325(4) . ?
N22 C20 1.351(4) . ?
N22 C21 1.390(4) . ?
N22 C26 1.491(4) . ?
F21 C31 1.335(4) . ?
N21 C20 1.352(4) . ?
N21 C22 1.385(4) . ?
N21 C23 1.488(4) . ?
C12 C11 1.360(4) . ?
C12 C40 1.500(4) . ?
C11 C16 1.501(4) . ?
C24 C23 1.525(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C17 C19 1.513(4) . ?
C17 C18 1.518(5) . ?
C17 H17A 1.0000 . ?
C22 C21 1.357(4) . ?
C22 C30 1.488(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 C14 1.517(4) . ?
C13 C15 1.527(4) . ?
C13 H13A 1.0000 . ?
C21 C29 1.492(4) . ?
C23 C25 1.521(4) . ?
C23 H23A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F12 C41 1.319(5) . ?
C26 C27 1.518(5) . ?
C26 C28 1.523(5) . ?
C26 H26A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
F13 C41 1.326(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F11 C41 1.322(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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
C10 N32 C12 C11 0.8(3) . . . . ?
C13 N32 C12 C11 -171.2(3) . . . . ?
C10 N32 C12 C40 -174.7(3) . . . . ?
C13 N32 C12 C40 13.3(5) . . . . ?
C21 N22 C20 N21 0.3(3) . . . . ?
C26 N22 C20 N21 178.7(3) . . . . ?
C21 N22 C20 Se1 178.7(2) . . . . ?
C26 N22 C20 Se1 -2.9(4) . . . . ?
C22 N21 C20 N22 0.7(3) . . . . ?
C23 N21 C20 N22 -173.9(2) . . . . ?
C22 N21 C20 Se1 -177.7(2) . . . . ?
C23 N21 C20 Se1 7.7(4) . . . . ?
C10 Se1 C20 N22 -121.6(3) . . . . ?
O21 Se1 C20 N22 65.8(2) . . . . ?
O12 Se1 C20 N22 -56.1(5) . . . . ?
C10 Se1 C20 N21 56.5(3) . . . . ?
O21 Se1 C20 N21 -116.1(3) . . . . ?
O12 Se1 C20 N21 122.0(4) . . . . ?
O13 S11 O12 Se1 92.5(2) . . . . ?
O11 S11 O12 Se1 -43.3(3) . . . . ?
C41 S11 O12 Se1 -154.6(2) . . . . ?
C10 Se1 O12 S11 88.0(2) . . . . ?
C20 Se1 O12 S11 20.3(5) . . . . ?
O21 Se1 O12 S11 -99.10(19) . . . . ?
N32 C12 C11 N31 -0.3(3) . . . . ?
C40 C12 C11 N31 175.0(3) . . . . ?
N32 C12 C11 C16 179.7(3) . . . . ?
C40 C12 C11 C16 -5.0(6) . . . . ?
C10 N31 C11 C12 -0.2(3) . . . . ?
C17 N31 C11 C12 -179.3(3) . . . . ?
C10 N31 C11 C16 179.8(3) . . . . ?
C17 N31 C11 C16 0.7(5) . . . . ?
O23 S21 O21 Se1 -76.0(2) . . . . ?
O22 S21 O21 Se1 62.4(2) . . . . ?
C31 S21 O21 Se1 172.88(18) . . . . ?
C10 Se1 O21 S21 9.9(10) . . . . ?
C20 Se1 O21 S21 92.6(2) . . . . ?
O12 Se1 O21 S21 -100.1(2) . . . . ?
C11 N31 C10 N32 0.7(3) . . . . ?
C17 N31 C10 N32 179.8(3) . . . . ?
C11 N31 C10 Se1 -178.5(2) . . . . ?
C17 N31 C10 Se1 0.6(4) . . . . ?
C12 N32 C10 N31 -0.9(3) . . . . ?
C13 N32 C10 N31 171.3(3) . . . . ?
C12 N32 C10 Se1 178.3(2) . . . . ?
C13 N32 C10 Se1 -9.4(4) . . . . ?
C20 Se1 C10 N31 63.5(3) . . . . ?
O21 Se1 C10 N31 145.3(7) . . . . ?
O12 Se1 C10 N31 -103.0(3) . . . . ?
C20 Se1 C10 N32 -115.6(3) . . . . ?
O21 Se1 C10 N32 -33.8(10) . . . . ?
O12 Se1 C10 N32 77.9(2) . . . . ?
C10 N31 C17 C19 119.1(3) . . . . ?
C11 N31 C17 C19 -62.0(4) . . . . ?
C10 N31 C17 C18 -112.9(3) . . . . ?
C11 N31 C17 C18 66.1(4) . . . . ?
C20 N21 C22 C21 -1.4(3) . . . . ?
C23 N21 C22 C21 173.1(3) . . . . ?
C20 N21 C22 C30 177.5(3) . . . . ?
C23 N21 C22 C30 -8.1(5) . . . . ?
C10 N32 C13 C14 -105.3(3) . . . . ?
C12 N32 C13 C14 65.5(4) . . . . ?
C10 N32 C13 C15 128.1(3) . . . . ?
C12 N32 C13 C15 -61.2(4) . . . . ?
N21 C22 C21 N22 1.5(3) . . . . ?
C30 C22 C21 N22 -177.3(3) . . . . ?
N21 C22 C21 C29 -178.9(3) . . . . ?
C30 C22 C21 C29 2.2(5) . . . . ?
C20 N22 C21 C22 -1.1(3) . . . . ?
C26 N22 C21 C22 -179.6(3) . . . . ?
C20 N22 C21 C29 179.3(3) . . . . ?
C26 N22 C21 C29 0.9(5) . . . . ?
C20 N21 C23 C25 118.8(3) . . . . ?
C22 N21 C23 C25 -54.8(4) . . . . ?
C20 N21 C23 C24 -113.5(3) . . . . ?
C22 N21 C23 C24 72.9(4) . . . . ?
O23 S21 C31 F22 -178.4(3) . . . . ?
O22 S21 C31 F22 59.4(3) . . . . ?
O21 S21 C31 F22 -58.8(3) . . . . ?
O23 S21 C31 F23 -56.2(3) . . . . ?
O22 S21 C31 F23 -178.4(2) . . . . ?
O21 S21 C31 F23 63.4(3) . . . . ?
O23 S21 C31 F21 63.0(3) . . . . ?
O22 S21 C31 F21 -59.2(3) . . . . ?
O21 S21 C31 F21 -177.4(3) . . . . ?
C20 N22 C26 C27 -111.1(3) . . . . ?
C21 N22 C26 C27 67.1(4) . . . . ?
C20 N22 C26 C28 122.7(3) . . . . ?
C21 N22 C26 C28 -59.1(4) . . . . ?
O13 S11 C41 F12 -179.9(3) . . . . ?
O11 S11 C41 F12 -59.6(4) . . . . ?
O12 S11 C41 F12 59.4(4) . . . . ?
O13 S11 C41 F11 60.1(3) . . . . ?
O11 S11 C41 F11 -179.5(3) . . . . ?
O12 S11 C41 F11 -60.5(3) . . . . ?
O13 S11 C41 F13 -59.4(4) . . . . ?
O11 S11 C41 F13 60.9(4) . . . . ?
O12 S11 C41 F13 179.9(3) . . . . ?
