#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/53/7205355.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_7205355
loop_
_publ_author_name
'Santos, Paulo F.'
'Reis, Lucinda V.'
'Almeida, Paulo'
'Lynch, Daniel E.'
_publ_section_title
;
 Crystal structures of a benzoselenazole-derived squarylium cyanine dye
 and three derivatives substituted at the central squaric ring
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1333
_journal_paper_doi               10.1039/c0ce00420k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C36 H46 N3 O Se2, C F3 O3 S'
_chemical_formula_sum            'C37 H46 F3 N3 O4 S Se2'
_chemical_formula_weight         843.75
_chemical_name_common
;
2-(2-Diethylamino-3-hexyl-2-(3-(3-hexyl-3H-benzoselenazol-2-
ylidenemethyl)-4-oxocyclobut-2-enylidenemethyl)-3-hexylbenzoselenazol-3-
ium trifluoromethanesulfonate
;
_chemical_name_systematic
;
2-[2-Diethylamino-3-hexyl-2-[3-(3-hexyl-3H-benzoselenazol-2-ylidenemethyl)-4-
oxocyclobut-2-enylidenemethyl]-3-hexylbenzoselenazol-3-ium
trifluoromethanesulfonate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.4820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.4215(9)
_cell_length_b                   13.4127(3)
_cell_length_c                   25.2899(9)
_cell_measurement_reflns_used    22486
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     7340.9(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35737
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0501
_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)+(0.0399P)²+23.5518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                4298
_reflns_number_total             6465
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0CE00420K.TXT
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205355
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se -0.01433(2) 0.07964(3) -0.07919(2) 0.02205(15) Uani 1 1 d . . .
Se2 Se 0.23817(2) 0.08037(3) -0.00310(2) 0.01982(14) Uani 1 1 d . . .
O1 O 0.11340(16) 0.0933(2) -0.01414(15) 0.0316(9) Uani 1 1 d . . .
N1 N -0.09684(18) 0.1239(3) -0.03220(16) 0.0176(9) Uani 1 1 d . . .
N2 N 0.32670(18) 0.1889(3) 0.07708(17) 0.0205(9) Uani 1 1 d . . .
N3 N 0.12108(18) 0.3037(3) 0.13176(17) 0.0232(10) Uani 1 1 d . . .
C2 C -0.0355(2) 0.1344(3) -0.0200(2) 0.0205(11) Uani 1 1 d . . .
C3 C -0.1281(2) 0.0102(3) -0.1713(2) 0.0265(12) Uani 1 1 d . . .
H3 H -0.1049 -0.0087 -0.1933 0.033 Uiso 1 1 calc R . .
C4 C -0.1914(2) -0.0046(3) -0.1921(2) 0.0260(12) Uani 1 1 d . . .
H4 H -0.2119 -0.0345 -0.2286 0.032 Uiso 1 1 calc R . .
C5 C -0.2252(3) 0.0245(4) -0.1596(2) 0.0288(13) Uani 1 1 d . . .
H5 H -0.2686 0.0142 -0.1743 0.036 Uiso 1 1 calc R . .
C6 C -0.1967(2) 0.0679(3) -0.1066(2) 0.0232(11) Uani 1 1 d . . .
H6 H -0.2201 0.0881 -0.0849 0.029 Uiso 1 1 calc R . .
C7 C -0.1333(2) 0.0816(3) -0.08553(19) 0.0189(11) Uani 1 1 d . . .
C8 C -0.0992(2) 0.0530(3) -0.1178(2) 0.0195(11) Uani 1 1 d . . .
C9 C 0.0054(2) 0.1828(3) 0.0289(2) 0.0215(11) Uani 1 1 d . . .
H9 H -0.0121 0.2137 0.0530 0.027 Uiso 1 1 calc R . .
C10 C 0.0689(2) 0.1899(3) 0.0455(2) 0.0200(11) Uani 1 1 d . . .
C11 C 0.1190(2) 0.2417(3) 0.0901(2) 0.0233(12) Uani 1 1 d . . .
C12 C 0.1649(2) 0.2038(3) 0.0697(2) 0.0172(11) Uani 1 1 d . . .
C13 C 0.1154(2) 0.1498(3) 0.0245(2) 0.0212(11) Uani 1 1 d . . .
C14 C 0.2281(2) 0.2145(3) 0.0856(2) 0.0203(11) Uani 1 1 d . . .
H14 H 0.2488 0.2560 0.1177 0.025 Uiso 1 1 calc R . .
C15 C 0.2646(2) 0.1707(3) 0.0593(2) 0.0176(11) Uani 1 1 d . . .
C16 C 0.3452(2) 0.0269(3) -0.0309(2) 0.0260(12) Uani 1 1 d . . .
H16 H 0.3195 -0.0140 -0.0615 0.033 Uiso 1 1 calc R . .
C17 C 0.4079(2) 0.0363(3) -0.0195(2) 0.0263(13) Uani 1 1 d . . .
H17 H 0.4251 0.0023 -0.0429 0.033 Uiso 1 1 calc R . .
C18 C 0.4456(2) 0.0943(3) 0.0255(2) 0.0265(12) Uani 1 1 d . . .
H18 H 0.4884 0.0993 0.0327 0.033 Uiso 1 1 calc R . .
C19 C 0.4217(2) 0.1458(3) 0.0604(2) 0.0270(12) Uani 1 1 d . . .
H19 H 0.4478 0.1846 0.0918 0.034 Uiso 1 1 calc R . .
C20 C 0.3582(2) 0.1389(3) 0.0479(2) 0.0201(11) Uani 1 1 d . . .
C21 C 0.3209(2) 0.0784(3) 0.0032(2) 0.0199(11) Uani 1 1 d . . .
C22 C -0.1259(2) 0.1588(3) 0.0073(2) 0.0210(11) Uani 1 1 d . . .
H221 H -0.0950 0.1573 0.0471 0.026 Uiso 1 1 calc R . .
H222 H -0.1601 0.1132 0.0049 0.026 Uiso 1 1 calc R . .
C23 C -0.1511(2) 0.2649(3) -0.0075(2) 0.0184(11) Uani 1 1 d . . .
H231 H -0.1868 0.2641 -0.0447 0.023 Uiso 1 1 calc R . .
H232 H -0.1188 0.3079 -0.0118 0.023 Uiso 1 1 calc R . .
C24 C -0.1715(2) 0.3095(3) 0.0383(2) 0.0219(11) Uani 1 1 d . . .
H241 H -0.2008 0.3647 0.0213 0.027 Uiso 1 1 calc R . .
H242 H -0.1933 0.2577 0.0513 0.027 Uiso 1 1 calc R . .
C25 C -0.1168(2) 0.3490(3) 0.0902(2) 0.0253(12) Uani 1 1 d . . .
H251 H -0.0870 0.2940 0.1066 0.032 Uiso 1 1 calc R . .
H252 H -0.0954 0.4015 0.0772 0.032 Uiso 1 1 calc R . .
C26 C -0.1360(2) 0.3917(4) 0.1367(2) 0.0292(13) Uani 1 1 d . . .
H261 H -0.1612 0.3416 0.1468 0.037 Uiso 1 1 calc R . .
H262 H -0.1623 0.4511 0.1214 0.037 Uiso 1 1 calc R . .
C27 C -0.0807(3) 0.4213(4) 0.1911(2) 0.0424(15) Uani 1 1 d . . .
H271 H -0.0577 0.3613 0.2094 0.053 Uiso 1 1 calc R . .
H272 H -0.0956 0.4553 0.2176 0.053 Uiso 1 1 calc R . .
H273 H -0.0535 0.4662 0.1809 0.053 Uiso 1 1 calc R . .
C28 C 0.3598(2) 0.2559(3) 0.1258(2) 0.0238(12) Uani 1 1 d . . .
H281 H 0.3326 0.3122 0.1260 0.030 Uiso 1 1 calc R . .
H282 H 0.3969 0.2835 0.1213 0.030 Uiso 1 1 calc R . .
C29 C 0.3793(2) 0.1999(4) 0.1825(2) 0.0292(13) Uani 1 1 d . . .
H291 H 0.3426 0.1683 0.1857 0.036 Uiso 1 1 calc R . .
H292 H 0.4087 0.1463 0.1832 0.036 Uiso 1 1 calc R . .
C30 C 0.4096(3) 0.2688(4) 0.2334(2) 0.0355(14) Uani 1 1 d . . .
H301 H 0.4456 0.3018 0.2296 0.044 Uiso 1 1 calc R . .
H302 H 0.3798 0.3213 0.2332 0.044 Uiso 1 1 calc R . .
C31 C 0.4307(3) 0.2138(4) 0.2900(2) 0.0458(16) Uani 1 1 d . . .
H311 H 0.4595 0.2567 0.3204 0.057 Uiso 1 1 calc R . .
H312 H 0.4533 0.1528 0.2875 0.057 Uiso 1 1 calc R . .
C32 C 0.3751(4) 0.1849(6) 0.3059(3) 0.076(2) Uani 1 1 d . . .
H321 H 0.3501 0.2455 0.3036 0.095 Uiso 1 1 calc R . .
H322 H 0.3488 0.1372 0.2770 0.095 Uiso 1 1 calc R . .
C33 C 0.3907(4) 0.1416(6) 0.3614(3) 0.081(3) Uani 1 1 d . . .
H331 H 0.4148 0.0807 0.3642 0.101 Uiso 1 1 calc R . .
H332 H 0.3527 0.1252 0.3672 0.101 Uiso 1 1 calc R . .
H333 H 0.4152 0.1891 0.3907 0.101 Uiso 1 1 calc R . .
C34 C 0.0675(2) 0.3191(4) 0.1475(2) 0.0313(13) Uani 1 1 d . . .
H341 H 0.0302 0.3299 0.1124 0.039 Uiso 1 1 calc R . .
H342 H 0.0742 0.3799 0.1714 0.039 Uiso 1 1 calc R . .
C35 C 0.0564(3) 0.2313(4) 0.1803(3) 0.0402(15) Uani 1 1 d . . .
H351 H 0.0475 0.1716 0.1561 0.050 Uiso 1 1 calc R . .
H352 H 0.0212 0.2458 0.1909 0.050 Uiso 1 1 calc R . .
H353 H 0.0933 0.2198 0.2149 0.050 Uiso 1 1 calc R . .
C36 C 0.1797(2) 0.3534(3) 0.1674(2) 0.0283(13) Uani 1 1 d . . .
H361 H 0.1700 0.4174 0.1816 0.035 Uiso 1 1 calc R . .
H362 H 0.2032 0.3689 0.1431 0.035 Uiso 1 1 calc R . .
C37 C 0.2200(3) 0.2920(4) 0.2177(2) 0.0401(15) Uani 1 1 d . . .
H371 H 0.1988 0.2821 0.2441 0.050 Uiso 1 1 calc R . .
H372 H 0.2591 0.3268 0.2376 0.050 Uiso 1 1 calc R . .
H373 H 0.2281 0.2271 0.2042 0.050 Uiso 1 1 calc R . .
S1 S 0.18566(6) 0.05975(9) 0.34813(6) 0.0265(3) Uani 1 1 d . . .
O2 O 0.20997(17) 0.0869(3) 0.40800(15) 0.0369(9) Uani 1 1 d . . .
O3 O 0.20111(16) -0.0401(2) 0.33677(16) 0.0363(9) Uani 1 1 d . . .
O4 O 0.19088(19) 0.1346(3) 0.30942(16) 0.0430(10) Uani 1 1 d . . .
F1 F 0.07946(16) 0.1404(2) 0.33696(15) 0.0534(10) Uani 1 1 d . . .
F2 F 0.08829(15) -0.0124(2) 0.36275(14) 0.0495(9) Uani 1 1 d . . .
F3 F 0.07174(14) 0.0251(2) 0.27559(14) 0.0442(8) Uani 1 1 d . . .
C1 C 0.1024(3) 0.0527(4) 0.3297(2) 0.0325(13) 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'
S S 0.1246 0.1234 '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'
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'
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
C8 Se1 C2 86.5(2) . . ?
C21 Se2 C15 86.6(2) . . ?
C2 N1 C7 117.5(4) . . ?
C2 N1 C22 122.2(4) . . ?
C7 N1 C22 120.3(4) . . ?
C15 N2 C20 116.7(4) . . ?
C15 N2 C28 122.2(4) . . ?
C20 N2 C28 121.1(4) . . ?
C11 N3 C34 121.8(4) . . ?
C11 N3 C36 120.5(4) . . ?
C34 N3 C36 117.5(4) . . ?
N1 C2 C9 123.9(4) . . ?
N1 C2 Se1 110.7(3) . . ?
C9 C2 Se1 125.3(4) . . ?
C4 C3 C8 118.9(5) . . ?
C4 C3 H3 120.5 . . ?
C8 C3 H3 120.5 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 118.5(5) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 N1 126.0(4) . . ?
C8 C7 N1 113.4(4) . . ?
C3 C8 C7 120.7(5) . . ?
C3 C8 Se1 127.6(4) . . ?
C7 C8 Se1 111.8(3) . . ?
C10 C9 C2 126.4(4) . . ?
C10 C9 H9 116.8 . . ?
C2 C9 H9 116.8 . . ?
C9 C10 C11 136.2(4) . . ?
C9 C10 C13 135.7(5) . . ?
C11 C10 C13 88.1(4) . . ?
N3 C11 C12 134.0(5) . . ?
N3 C11 C10 133.4(4) . . ?
C12 C11 C10 92.6(4) . . ?
C14 C12 C11 135.7(4) . . ?
C14 C12 C13 135.6(4) . . ?
C11 C12 C13 88.7(4) . . ?
O1 C13 C12 134.8(4) . . ?
O1 C13 C10 134.6(5) . . ?
C12 C13 C10 90.6(4) . . ?
C12 C14 C15 126.7(5) . . ?
C12 C14 H14 116.6 . . ?
C15 C14 H14 116.6 . . ?
N2 C15 C14 122.3(4) . . ?
N2 C15 Se2 110.8(3) . . ?
C14 C15 Se2 126.9(4) . . ?
C17 C16 C21 118.5(5) . . ?
C17 C16 H16 120.8 . . ?
C21 C16 H16 120.8 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 118.3(5) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C21 C20 N2 114.4(4) . . ?
C21 C20 C19 120.3(4) . . ?
N2 C20 C19 125.3(5) . . ?
C16 C21 C20 121.0(4) . . ?
C16 C21 Se2 127.5(4) . . ?
C20 C21 Se2 111.5(3) . . ?
N1 C22 C23 111.2(4) . . ?
N1 C22 H221 109.4 . . ?
C23 C22 H221 109.4 . . ?
N1 C22 H222 109.4 . . ?
C23 C22 H222 109.4 . . ?
H221 C22 H222 108.0 . . ?
C22 C23 C24 112.3(4) . . ?
C22 C23 H231 109.2 . . ?
C24 C23 H231 109.2 . . ?
C22 C23 H232 109.2 . . ?
C24 C23 H232 109.2 . . ?
H231 C23 H232 107.9 . . ?
C25 C24 C23 112.4(4) . . ?
C25 C24 H241 109.1 . . ?
C23 C24 H241 109.1 . . ?
C25 C24 H242 109.1 . . ?
C23 C24 H242 109.1 . . ?
H241 C24 H242 107.8 . . ?
C26 C25 C24 113.1(4) . . ?
C26 C25 H251 109.0 . . ?
C24 C25 H251 109.0 . . ?
C26 C25 H252 109.0 . . ?
C24 C25 H252 109.0 . . ?
H251 C25 H252 107.8 . . ?
C25 C26 C27 113.0(4) . . ?
C25 C26 H261 109.0 . . ?
C27 C26 H261 109.0 . . ?
C25 C26 H262 109.0 . . ?
C27 C26 H262 109.0 . . ?
H261 C26 H262 107.8 . . ?
C26 C27 H271 109.5 . . ?
C26 C27 H272 109.5 . . ?
H272 C27 H271 109.5 . . ?
C26 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
N2 C28 C29 110.9(4) . . ?
N2 C28 H281 109.5 . . ?
C29 C28 H281 109.5 . . ?
N2 C28 H282 109.5 . . ?
C29 C28 H282 109.5 . . ?
H281 C28 H282 108.1 . . ?
C30 C29 C28 111.8(4) . . ?
C30 C29 H291 109.3 . . ?
C28 C29 H291 109.3 . . ?
C30 C29 H292 109.3 . . ?
C28 C29 H292 109.3 . . ?
H291 C29 H292 107.9 . . ?
C31 C30 C29 112.4(4) . . ?
C31 C30 H301 109.1 . . ?
C29 C30 H301 109.1 . . ?
C31 C30 H302 109.1 . . ?
C29 C30 H302 109.1 . . ?
H301 C30 H302 107.8 . . ?
C30 C31 C32 111.3(5) . . ?
C30 C31 H311 109.4 . . ?
C32 C31 H311 109.4 . . ?
C30 C31 H312 109.4 . . ?
C32 C31 H312 109.4 . . ?
H311 C31 H312 108.0 . . ?
C33 C32 C31 115.6(6) . . ?
C33 C32 H321 108.4 . . ?
C31 C32 H321 108.4 . . ?
C33 C32 H322 108.4 . . ?
C31 C32 H322 108.4 . . ?
H321 C32 H322 107.4 . . ?
C32 C33 H331 109.5 . . ?
C32 C33 H332 109.5 . . ?
H331 C33 H332 109.5 . . ?
C32 C33 H333 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
N3 C34 C35 112.5(4) . . ?
N3 C34 H341 109.1 . . ?
C35 C34 H341 109.1 . . ?
N3 C34 H342 109.1 . . ?
C35 C34 H342 109.1 . . ?
H341 C34 H342 107.8 . . ?
C34 C35 H351 109.5 . . ?
C34 C35 H352 109.5 . . ?
H351 C35 H352 109.5 . . ?
C34 C35 H353 109.5 . . ?
H351 C35 H353 109.5 . . ?
H352 C35 H353 109.5 . . ?
N3 C36 C37 113.7(4) . . ?
N3 C36 H361 108.8 . . ?
C37 C36 H361 108.8 . . ?
N3 C36 H362 108.8 . . ?
C37 C36 H362 108.8 . . ?
H361 C36 H362 107.7 . . ?
C36 C37 H371 109.5 . . ?
C36 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C36 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
O4 S1 O3 114.7(2) . . ?
O4 S1 O2 115.8(2) . . ?
O3 S1 O2 114.4(2) . . ?
O4 S1 C1 102.9(2) . . ?
O3 S1 C1 103.0(2) . . ?
O2 S1 C1 103.6(2) . . ?
F2 C1 F1 106.5(4) . . ?
F2 C1 F3 107.3(4) . . ?
F1 C1 F3 107.4(4) . . ?
F2 C1 S1 111.7(4) . . ?
F1 C1 S1 111.4(4) . . ?
F3 C1 S1 112.3(4) . . ?
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 C8 1.884(5) . ?
Se1 C2 1.897(4) . ?
Se2 C21 1.881(5) . ?
Se2 C15 1.896(5) . ?
O1 C13 1.223(5) . ?
N1 C2 1.355(6) . ?
N1 C7 1.411(6) . ?
N1 C22 1.483(5) . ?
N2 C15 1.370(6) . ?
N2 C20 1.398(6) . ?
N2 C28 1.483(6) . ?
N3 C11 1.330(6) . ?
N3 C34 1.470(6) . ?
N3 C36 1.482(6) . ?
C2 C9 1.400(7) . ?
C3 C4 1.385(7) . ?
C3 C8 1.384(7) . ?
C3 H3 0.95 . ?
C4 C5 1.398(7) . ?
C4 H4 0.95 . ?
C5 C6 1.377(7) . ?
C5 H5 0.95 . ?
C6 C7 1.386(7) . ?
C6 H6 0.95 . ?
C7 C8 1.395(6) . ?
C9 C10 1.386(7) . ?
C9 H9 0.95 . ?
C10 C11 1.455(7) . ?
C10 C13 1.483(6) . ?
C11 C12 1.450(6) . ?
C12 C14 1.385(6) . ?
C12 C13 1.471(7) . ?
C14 C15 1.397(6) . ?
C14 H14 0.95 . ?
C16 C17 1.390(7) . ?
C16 C21 1.387(6) . ?
C16 H16 0.95 . ?
C17 C18 1.383(7) . ?
C17 H17 0.95 . ?
C18 C19 1.396(7) . ?
C18 H18 0.95 . ?
C19 C20 1.400(7) . ?
C19 H19 0.95 . ?
C20 C21 1.394(7) . ?
C22 C23 1.531(6) . ?
C22 H221 0.99 . ?
C22 H222 0.99 . ?
C23 C24 1.533(6) . ?
C23 H231 0.99 . ?
C23 H232 0.99 . ?
C24 C25 1.535(7) . ?
C24 H241 0.99 . ?
C24 H242 0.99 . ?
C25 C26 1.523(6) . ?
C25 H251 0.99 . ?
C25 H252 0.99 . ?
C26 C27 1.539(7) . ?
C26 H261 0.99 . ?
C26 H262 0.99 . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
C28 C29 1.526(7) . ?
C28 H281 0.99 . ?
C28 H282 0.99 . ?
C29 C30 1.521(7) . ?
C29 H291 0.99 . ?
C29 H292 0.99 . ?
C30 C31 1.514(7) . ?
C30 H301 0.99 . ?
C30 H302 0.99 . ?
C31 C32 1.553(9) . ?
C31 H311 0.99 . ?
C31 H312 0.99 . ?
C32 C33 1.430(9) . ?
C32 H321 0.99 . ?
C32 H322 0.99 . ?
C33 H331 0.98 . ?
C33 H332 0.98 . ?
C33 H333 0.98 . ?
C34 C35 1.518(7) . ?
C34 H341 0.99 . ?
C34 H342 0.99 . ?
C35 H351 0.98 . ?
C35 H352 0.98 . ?
C35 H353 0.98 . ?
C36 C37 1.507(7) . ?
C36 H361 0.99 . ?
C36 H362 0.99 . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
S1 O4 1.439(4) . ?
S1 O3 1.444(3) . ?
S1 O2 1.446(4) . ?
S1 C1 1.827(6) . ?
F1 C1 1.334(5) . ?
F2 C1 1.334(6) . ?
F3 C1 1.332(6) . ?
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
C7 N1 C2 C9 174.3(4) . . . . ?
C22 N1 C2 C9 -3.3(7) . . . . ?
C7 N1 C2 Se1 -3.4(5) . . . . ?
C22 N1 C2 Se1 179.0(3) . . . . ?
C8 Se1 C2 N1 2.8(3) . . . . ?
C8 Se1 C2 C9 -174.8(4) . . . . ?
C8 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C7 -0.6(7) . . . . ?
C5 C6 C7 C8 0.8(7) . . . . ?
C5 C6 C7 N1 -179.5(4) . . . . ?
C2 N1 C7 C6 -177.6(4) . . . . ?
C22 N1 C7 C6 0.0(7) . . . . ?
C2 N1 C7 C8 2.0(6) . . . . ?
C22 N1 C7 C8 179.7(4) . . . . ?
C4 C3 C8 C7 -0.5(7) . . . . ?
C4 C3 C8 Se1 179.1(4) . . . . ?
C6 C7 C8 C3 -0.2(7) . . . . ?
N1 C7 C8 C3 -179.9(4) . . . . ?
C6 C7 C8 Se1 -179.9(3) . . . . ?
N1 C7 C8 Se1 0.4(5) . . . . ?
C2 Se1 C8 C3 178.6(4) . . . . ?
C2 Se1 C8 C7 -1.8(3) . . . . ?
N1 C2 C9 C10 175.4(4) . . . . ?
Se1 C2 C9 C10 -7.3(7) . . . . ?
C2 C9 C10 C11 173.5(5) . . . . ?
C2 C9 C10 C13 -4.5(9) . . . . ?
C34 N3 C11 C12 -172.0(5) . . . . ?
C36 N3 C11 C12 2.7(8) . . . . ?
C34 N3 C11 C10 11.9(8) . . . . ?
C36 N3 C11 C10 -173.5(5) . . . . ?
C9 C10 C11 N3 -0.9(10) . . . . ?
C13 C10 C11 N3 177.7(5) . . . . ?
C9 C10 C11 C12 -178.1(5) . . . . ?
C13 C10 C11 C12 0.5(4) . . . . ?
N3 C11 C12 C14 1.8(9) . . . . ?
C10 C11 C12 C14 179.1(5) . . . . ?
N3 C11 C12 C13 -177.7(5) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C14 C12 C13 O1 2.2(10) . . . . ?
C11 C12 C13 O1 -178.2(6) . . . . ?
C14 C12 C13 C10 -179.1(5) . . . . ?
C11 C12 C13 C10 0.5(3) . . . . ?
C9 C10 C13 O1 -3.1(10) . . . . ?
C11 C10 C13 O1 178.2(6) . . . . ?
C9 C10 C13 C12 178.1(5) . . . . ?
C11 C10 C13 C12 -0.5(3) . . . . ?
C11 C12 C14 C15 -179.7(5) . . . . ?
C13 C12 C14 C15 -0.3(9) . . . . ?
C20 N2 C15 C14 178.8(4) . . . . ?
C28 N2 C15 C14 0.5(7) . . . . ?
C20 N2 C15 Se2 -0.8(5) . . . . ?
C28 N2 C15 Se2 -179.2(3) . . . . ?
C12 C14 C15 N2 177.5(4) . . . . ?
C12 C14 C15 Se2 -2.9(7) . . . . ?
C21 Se2 C15 N2 0.0(3) . . . . ?
C21 Se2 C15 C14 -179.6(4) . . . . ?
C21 C16 C17 C18 1.0(7) . . . . ?
C16 C17 C18 C19 -0.5(7) . . . . ?
C17 C18 C19 C20 -1.3(7) . . . . ?
C15 N2 C20 C21 1.5(6) . . . . ?
C28 N2 C20 C21 179.8(4) . . . . ?
C15 N2 C20 C19 -178.6(4) . . . . ?
C28 N2 C20 C19 -0.2(7) . . . . ?
C18 C19 C20 C21 2.7(7) . . . . ?
C18 C19 C20 N2 -177.2(4) . . . . ?
C17 C16 C21 C20 0.4(7) . . . . ?
C17 C16 C21 Se2 179.3(3) . . . . ?
N2 C20 C21 C16 177.7(4) . . . . ?
C19 C20 C21 C16 -2.3(7) . . . . ?
N2 C20 C21 Se2 -1.4(5) . . . . ?
C19 C20 C21 Se2 178.7(4) . . . . ?
C15 Se2 C21 C16 -178.2(4) . . . . ?
C15 Se2 C21 C20 0.8(3) . . . . ?
C2 N1 C22 C23 93.1(5) . . . . ?
C7 N1 C22 C23 -84.5(5) . . . . ?
N1 C22 C23 C24 -170.3(4) . . . . ?
C22 C23 C24 C25 79.9(5) . . . . ?
C23 C24 C25 C26 -178.9(4) . . . . ?
C24 C25 C26 C27 174.1(4) . . . . ?
C15 N2 C28 C29 84.9(5) . . . . ?
C20 N2 C28 C29 -93.4(5) . . . . ?
N2 C28 C29 C30 -176.2(4) . . . . ?
C28 C29 C30 C31 -178.5(5) . . . . ?
C29 C30 C31 C32 -74.1(6) . . . . ?
C30 C31 C32 C33 -174.0(6) . . . . ?
C11 N3 C34 C35 74.0(6) . . . . ?
C36 N3 C34 C35 -100.8(5) . . . . ?
C11 N3 C36 C37 -86.0(6) . . . . ?
C34 N3 C36 C37 88.9(5) . . . . ?
O4 S1 C1 F2 -178.5(4) . . . . ?
O3 S1 C1 F2 62.0(4) . . . . ?
O2 S1 C1 F2 -57.5(4) . . . . ?
O4 S1 C1 F1 -59.5(4) . . . . ?
O3 S1 C1 F1 -179.1(4) . . . . ?
O2 S1 C1 F1 61.4(4) . . . . ?
O4 S1 C1 F3 61.0(4) . . . . ?
O3 S1 C1 F3 -58.6(4) . . . . ?
O2 S1 C1 F3 -178.1(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26666940
