#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/53/7205352.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_7205352
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         'C33 H39 N2 O2 Se2, C F3 O3 S'
_chemical_formula_sum            'C34 H39 F3 N2 O5 S Se2'
_chemical_formula_weight         802.65
_chemical_name_common
;
3-Hexyl-2-(3-(3-hexyl-3H-benzoselenazol-2-ylidenemethyl)-2-
methoxy-4-oxocyclobut-2-enylidenemethyl)benzoselenazol-3-ium
trifluoromethanesulfonate
;
_chemical_name_systematic
;
3-Hexyl-2-[3-(3-hexyl-3H-benzoselenazol-2-ylidenemethyl)-2-methoxy-4-
oxocyclobut-2-enylidenemethyl]benzoselenazol-3-ium trifluoromethanesulfonate
;
_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                 98.376(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1131(18)
_cell_length_b                   25.500(5)
_cell_length_c                   14.645(3)
_cell_measurement_reflns_used    2451
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      4.98
_cell_volume                     3367.0(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 16.2smx'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78480
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18494
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         4.70
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0114(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1005P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                3682
_reflns_number_total             5881
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0CE00420K.TXT
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205352
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
Se2 Se -0.06116(7) 0.25750(3) 0.60195(5) 0.0260(2) Uani 1 1 d . . .
Se1 Se 0.25632(7) 0.29937(3) 0.28462(5) 0.0258(2) Uani 1 1 d . . .
O1 O 0.1032(5) 0.25961(18) 0.4428(3) 0.0297(11) Uani 1 1 d . . .
O2 O 0.1503(5) 0.08554(17) 0.3836(3) 0.0271(11) Uani 1 1 d . . .
N1 N 0.3407(6) 0.2323(2) 0.1598(4) 0.0239(13) Uani 1 1 d . . .
N2 N -0.1481(5) 0.1665(2) 0.6719(4) 0.0236(13) Uani 1 1 d . . .
C1 C 0.1229(8) 0.0457(3) 0.4517(5) 0.0308(17) Uani 1 1 d . . .
H11 H 0.1630 0.0578 0.5138 0.038 Uiso 1 1 calc R . .
H12 H 0.1716 0.0128 0.4387 0.038 Uiso 1 1 calc R . .
H13 H 0.0159 0.0398 0.4480 0.038 Uiso 1 1 calc R . .
C2 C 0.2791(7) 0.2310(3) 0.2389(5) 0.0250(16) Uani 1 1 d . . .
C3 C 0.3771(7) 0.3748(3) 0.1614(5) 0.0270(16) Uani 1 1 d . . .
H3 H 0.3505 0.4033 0.1975 0.034 Uiso 1 1 calc R . .
C4 C 0.4479(7) 0.3832(3) 0.0843(5) 0.0296(17) Uani 1 1 d . . .
H4 H 0.4680 0.4180 0.0666 0.037 Uiso 1 1 calc R . .
C5 C 0.4888(8) 0.3417(3) 0.0335(5) 0.0360(18) Uani 1 1 d . . .
H5 H 0.5400 0.3484 -0.0174 0.045 Uiso 1 1 calc R . .
C6 C 0.4572(7) 0.2906(3) 0.0548(5) 0.0268(16) Uani 1 1 d . . .
H6 H 0.4849 0.2622 0.0188 0.033 Uiso 1 1 calc R . .
C7 C 0.3834(7) 0.2816(3) 0.1306(5) 0.0256(16) Uani 1 1 d . . .
C8 C 0.3472(7) 0.3234(3) 0.1835(5) 0.0248(15) Uani 1 1 d . . .
C9 C 0.2388(7) 0.1848(3) 0.2793(4) 0.0243(15) Uani 1 1 d . . .
H9 H 0.2613 0.1531 0.2500 0.030 Uiso 1 1 calc R . .
C10 C 0.1695(7) 0.1794(3) 0.3575(4) 0.0218(15) Uani 1 1 d . . .
C11 C 0.1273(7) 0.1349(3) 0.4042(5) 0.0230(15) Uani 1 1 d . . .
C12 C 0.0623(7) 0.1634(3) 0.4711(5) 0.0245(15) Uani 1 1 d . . .
C13 C 0.1094(6) 0.2121(3) 0.4278(5) 0.0244(16) Uani 1 1 d . . .
C14 C -0.0152(7) 0.1493(3) 0.5427(5) 0.0238(15) Uani 1 1 d . . .
H14 H -0.0299 0.1129 0.5516 0.030 Uiso 1 1 calc R . .
C15 C -0.0737(7) 0.1839(3) 0.6032(5) 0.0253(15) Uani 1 1 d . . .
C16 C -0.1851(7) 0.2988(3) 0.7625(5) 0.0296(16) Uani 1 1 d . . .
H16 H -0.1599 0.3334 0.7468 0.037 Uiso 1 1 calc R . .
C17 C -0.2557(7) 0.2898(3) 0.8382(5) 0.0288(17) Uani 1 1 d . . .
H17 H -0.2791 0.3183 0.8751 0.036 Uiso 1 1 calc R . .
C18 C -0.2931(7) 0.2381(3) 0.8607(5) 0.0341(18) Uani 1 1 d . . .
H18 H -0.3424 0.2325 0.9126 0.043 Uiso 1 1 calc R . .
C19 C -0.2599(7) 0.1959(3) 0.8093(5) 0.0303(17) Uani 1 1 d . . .
H19 H -0.2841 0.1613 0.8257 0.038 Uiso 1 1 calc R . .
C20 C -0.1896(7) 0.2051(3) 0.7322(4) 0.0230(15) Uani 1 1 d . . .
C21 C -0.1515(7) 0.2563(3) 0.7095(5) 0.0255(16) Uani 1 1 d . . .
C22 C 0.3532(7) 0.1845(3) 0.1023(5) 0.0277(16) Uani 1 1 d . . .
H221 H 0.3436 0.1947 0.0365 0.035 Uiso 1 1 calc R . .
H222 H 0.2710 0.1602 0.1095 0.035 Uiso 1 1 calc R . .
C23 C 0.5005(7) 0.1564(3) 0.1296(5) 0.0299(16) Uani 1 1 d . . .
H231 H 0.5114 0.1468 0.1958 0.037 Uiso 1 1 calc R . .
H232 H 0.5828 0.1804 0.1209 0.037 Uiso 1 1 calc R . .
C24 C 0.5104(8) 0.1071(3) 0.0722(5) 0.0287(16) Uani 1 1 d . . .
H241 H 0.5917 0.0848 0.1031 0.036 Uiso 1 1 calc R . .
H242 H 0.4167 0.0872 0.0699 0.036 Uiso 1 1 calc R . .
C25 C 0.5377(7) 0.1180(3) -0.0259(5) 0.0276(16) Uani 1 1 d . . .
H251 H 0.6400 0.1316 -0.0238 0.035 Uiso 1 1 calc R . .
H252 H 0.4689 0.1460 -0.0522 0.035 Uiso 1 1 calc R . .
C26 C 0.5183(8) 0.0705(3) -0.0912(5) 0.0352(18) Uani 1 1 d . . .
H261 H 0.5490 0.0805 -0.1509 0.044 Uiso 1 1 calc R . .
H262 H 0.5844 0.0419 -0.0644 0.044 Uiso 1 1 calc R . .
C27 C 0.3596(8) 0.0503(3) -0.1083(5) 0.042(2) Uani 1 1 d . . .
H271 H 0.3321 0.0367 -0.0505 0.053 Uiso 1 1 calc R . .
H272 H 0.3518 0.0221 -0.1544 0.053 Uiso 1 1 calc R . .
H273 H 0.2926 0.0790 -0.1311 0.053 Uiso 1 1 calc R . .
C28 C -0.1803(7) 0.1105(3) 0.6871(5) 0.0266(16) Uani 1 1 d . . .
H281 H -0.1932 0.0922 0.6269 0.033 Uiso 1 1 calc R . .
H282 H -0.2753 0.1080 0.7121 0.033 Uiso 1 1 calc R . .
C29 C -0.0608(7) 0.0824(3) 0.7526(5) 0.0289(16) Uani 1 1 d . . .
H291 H -0.0306 0.1044 0.8077 0.036 Uiso 1 1 calc R . .
H292 H 0.0273 0.0766 0.7215 0.036 Uiso 1 1 calc R . .
C30 C -0.1181(7) 0.0296(3) 0.7823(5) 0.0292(17) Uani 1 1 d . . .
H301 H -0.2035 0.0360 0.8155 0.037 Uiso 1 1 calc R . .
H302 H -0.1546 0.0090 0.7263 0.037 Uiso 1 1 calc R . .
C31 C -0.0044(7) -0.0029(3) 0.8436(5) 0.0295(16) Uani 1 1 d . . .
H311 H 0.0354 0.0180 0.8985 0.037 Uiso 1 1 calc R . .
H312 H 0.0789 -0.0111 0.8095 0.037 Uiso 1 1 calc R . .
C32 C -0.0678(8) -0.0540(3) 0.8750(5) 0.0344(18) Uani 1 1 d . . .
H321 H -0.1128 -0.0739 0.8200 0.043 Uiso 1 1 calc R . .
H322 H -0.1475 -0.0457 0.9120 0.043 Uiso 1 1 calc R . .
C33 C 0.0485(9) -0.0886(3) 0.9328(6) 0.045(2) Uani 1 1 d . . .
H331 H 0.1248 -0.0987 0.8954 0.056 Uiso 1 1 calc R . .
H332 H 0.0005 -0.1201 0.9527 0.056 Uiso 1 1 calc R . .
H333 H 0.0946 -0.0690 0.9870 0.056 Uiso 1 1 calc R . .
S3 S 0.71505(18) 0.04650(7) 0.35382(12) 0.0272(4) Uani 1 1 d . . .
F1 F 0.4585(4) 0.01378(17) 0.3957(3) 0.0448(12) Uani 1 1 d . . .
F2 F 0.4542(4) 0.09076(17) 0.3357(3) 0.0439(11) Uani 1 1 d . . .
F3 F 0.4636(4) 0.0230(2) 0.2501(3) 0.0525(13) Uani 1 1 d . . .
O3 O 0.7603(5) -0.00745(17) 0.3457(3) 0.0309(11) Uani 1 1 d . . .
O4 O 0.7494(5) 0.0804(2) 0.2821(4) 0.0418(14) Uani 1 1 d . . .
O5 O 0.7422(6) 0.0678(2) 0.4460(4) 0.0460(14) Uani 1 1 d . . .
C34 C 0.5133(7) 0.0429(3) 0.3318(5) 0.0289(16) 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'
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'
S S 0.1246 0.1234 '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
C15 Se2 C21 86.7(3) . . ?
C2 Se1 C8 86.5(3) . . ?
C11 O2 C1 117.2(5) . . ?
C2 N1 C7 116.7(6) . . ?
C2 N1 C22 122.4(6) . . ?
C7 N1 C22 120.8(5) . . ?
C15 N2 C20 116.3(5) . . ?
C15 N2 C28 123.6(5) . . ?
C20 N2 C28 120.1(5) . . ?
O2 C1 H11 109.5 . . ?
O2 C1 H12 109.5 . . ?
H11 C1 H12 109.5 . . ?
O2 C1 H13 109.5 . . ?
H11 C1 H13 109.5 . . ?
H12 C1 H13 109.5 . . ?
N1 C2 C9 123.4(6) . . ?
N1 C2 Se1 111.1(5) . . ?
C9 C2 Se1 125.5(5) . . ?
C8 C3 C4 117.6(7) . . ?
C8 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.5(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 118.3(7) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C8 C7 C6 120.0(6) . . ?
C8 C7 N1 114.9(6) . . ?
C6 C7 N1 125.1(6) . . ?
C7 C8 C3 121.7(6) . . ?
C7 C8 Se1 110.7(5) . . ?
C3 C8 Se1 127.6(5) . . ?
C10 C9 C2 127.8(6) . . ?
C10 C9 H9 116.1 . . ?
C2 C9 H9 116.1 . . ?
C9 C10 C11 131.9(6) . . ?
C9 C10 C13 140.3(6) . . ?
C11 C10 C13 87.8(5) . . ?
O2 C11 C10 126.6(6) . . ?
O2 C11 C12 138.1(6) . . ?
C10 C11 C12 95.3(5) . . ?
O2 C11 C13 174.0(5) . . ?
C10 C11 C13 47.8(4) . . ?
C12 C11 C13 47.6(4) . . ?
C14 C12 C11 134.1(6) . . ?
C14 C12 C13 138.2(6) . . ?
C11 C12 C13 87.6(5) . . ?
O1 C13 C12 136.1(6) . . ?
O1 C13 C10 134.7(6) . . ?
C12 C13 C10 89.1(5) . . ?
O1 C13 C11 178.0(5) . . ?
C12 C14 C15 126.3(6) . . ?
C12 C14 H14 116.8 . . ?
C15 C14 H14 116.8 . . ?
N2 C15 C14 122.4(6) . . ?
N2 C15 Se2 111.5(5) . . ?
C14 C15 Se2 126.1(5) . . ?
C17 C16 C21 119.0(7) . . ?
C17 C16 H16 120.5 . . ?
C21 C16 H16 120.5 . . ?
C16 C17 C18 119.9(7) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 121.6(7) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 118.4(7) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 120.4(6) . . ?
C21 C20 N2 113.8(5) . . ?
C19 C20 N2 125.9(6) . . ?
C16 C21 C20 120.6(6) . . ?
C16 C21 Se2 127.9(5) . . ?
C20 C21 Se2 111.5(5) . . ?
N1 C22 C23 111.9(5) . . ?
N1 C22 H221 109.2 . . ?
C23 C22 H221 109.2 . . ?
N1 C22 H222 109.2 . . ?
C23 C22 H222 109.2 . . ?
H221 C22 H222 107.9 . . ?
C22 C23 C24 111.3(6) . . ?
C22 C23 H231 109.4 . . ?
C24 C23 H231 109.4 . . ?
C22 C23 H232 109.4 . . ?
C24 C23 H232 109.4 . . ?
H231 C23 H232 108.0 . . ?
C25 C24 C23 113.7(6) . . ?
C25 C24 H241 108.8 . . ?
C23 C24 H241 108.8 . . ?
C25 C24 H242 108.8 . . ?
C23 C24 H242 108.8 . . ?
H241 C24 H242 107.7 . . ?
C24 C25 C26 115.1(6) . . ?
C24 C25 H251 108.5 . . ?
C26 C25 H251 108.5 . . ?
C24 C25 H252 108.5 . . ?
C26 C25 H252 108.5 . . ?
H251 C25 H252 107.5 . . ?
C27 C26 C25 113.0(6) . . ?
C27 C26 H261 109.0 . . ?
C25 C26 H261 109.0 . . ?
C27 C26 H262 109.0 . . ?
C25 C26 H262 109.0 . . ?
H261 C26 H262 107.8 . . ?
C26 C27 H271 109.5 . . ?
C26 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C26 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
N2 C28 C29 114.2(5) . . ?
N2 C28 H281 108.7 . . ?
C29 C28 H281 108.7 . . ?
N2 C28 H282 108.7 . . ?
C29 C28 H282 108.7 . . ?
H281 C28 H282 107.6 . . ?
C28 C29 C30 110.6(5) . . ?
C28 C29 H291 109.5 . . ?
C30 C29 H291 109.5 . . ?
C28 C29 H292 109.5 . . ?
C30 C29 H292 109.5 . . ?
H291 C29 H292 108.1 . . ?
C31 C30 C29 114.7(5) . . ?
C31 C30 H301 108.6 . . ?
C29 C30 H301 108.6 . . ?
C31 C30 H302 108.6 . . ?
C29 C30 H302 108.6 . . ?
H301 C30 H302 107.6 . . ?
C30 C31 C32 113.0(5) . . ?
C30 C31 H311 109.0 . . ?
C32 C31 H311 109.0 . . ?
C30 C31 H312 109.0 . . ?
C32 C31 H312 109.0 . . ?
H311 C31 H312 107.8 . . ?
C31 C32 C33 113.4(6) . . ?
C31 C32 H321 108.9 . . ?
C33 C32 H321 108.9 . . ?
C31 C32 H322 108.9 . . ?
C33 C32 H322 108.9 . . ?
H321 C32 H322 107.7 . . ?
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 . . ?
O4 S3 O5 115.8(3) . . ?
O4 S3 O3 114.8(3) . . ?
O5 S3 O3 115.0(3) . . ?
O4 S3 C34 102.9(3) . . ?
O5 S3 C34 102.4(3) . . ?
O3 S3 C34 103.3(3) . . ?
F3 C34 F2 107.7(6) . . ?
F3 C34 F1 107.8(6) . . ?
F2 C34 F1 106.4(5) . . ?
F3 C34 S3 112.6(5) . . ?
F2 C34 S3 110.4(5) . . ?
F1 C34 S3 111.8(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
Se2 C15 1.881(7) . ?
Se2 C21 1.881(7) . ?
Se1 C2 1.890(7) . ?
Se1 C8 1.901(7) . ?
O1 C13 1.234(8) . ?
O2 C11 1.317(8) . ?
O2 C1 1.470(8) . ?
N1 C2 1.359(8) . ?
N1 C7 1.403(8) . ?
N1 C22 1.494(8) . ?
N2 C15 1.366(8) . ?
N2 C20 1.410(8) . ?
N2 C28 1.482(8) . ?
C1 H11 0.98 . ?
C1 H12 0.98 . ?
C1 H13 0.98 . ?
C2 C9 1.391(9) . ?
C3 C8 1.386(9) . ?
C3 C4 1.397(9) . ?
C3 H3 0.95 . ?
C4 C5 1.376(10) . ?
C4 H4 0.95 . ?
C5 C6 1.382(10) . ?
C5 H5 0.95 . ?
C6 C7 1.398(9) . ?
C6 H6 0.95 . ?
C7 C8 1.386(9) . ?
C9 C10 1.393(9) . ?
C9 H9 0.95 . ?
C10 C11 1.408(9) . ?
C10 C13 1.490(9) . ?
C11 C12 1.417(9) . ?
C11 C13 2.011(10) . ?
C12 C14 1.395(9) . ?
C12 C13 1.486(9) . ?
C14 C15 1.408(9) . ?
C14 H14 0.95 . ?
C16 C17 1.379(10) . ?
C16 C21 1.391(9) . ?
C16 H16 0.95 . ?
C17 C18 1.411(10) . ?
C17 H17 0.95 . ?
C18 C19 1.372(10) . ?
C18 H18 0.95 . ?
C19 C20 1.396(9) . ?
C19 H19 0.95 . ?
C20 C21 1.404(9) . ?
C22 C23 1.523(9) . ?
C22 H221 0.99 . ?
C22 H222 0.99 . ?
C23 C24 1.522(9) . ?
C23 H231 0.99 . ?
C23 H232 0.99 . ?
C24 C25 1.519(9) . ?
C24 H241 0.99 . ?
C24 H242 0.99 . ?
C25 C26 1.538(9) . ?
C25 H251 0.99 . ?
C25 H252 0.99 . ?
C26 C27 1.521(9) . ?
C26 H261 0.99 . ?
C26 H262 0.99 . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
C28 C29 1.522(9) . ?
C28 H281 0.99 . ?
C28 H282 0.99 . ?
C29 C30 1.530(9) . ?
C29 H291 0.99 . ?
C29 H292 0.99 . ?
C30 C31 1.514(10) . ?
C30 H301 0.99 . ?
C30 H302 0.99 . ?
C31 C32 1.523(9) . ?
C31 H311 0.99 . ?
C31 H312 0.99 . ?
C32 C33 1.535(10) . ?
C32 H321 0.99 . ?
C32 H322 0.99 . ?
C33 H331 0.98 . ?
C33 H332 0.98 . ?
C33 H333 0.98 . ?
S3 O4 1.430(5) . ?
S3 O5 1.442(5) . ?
S3 O3 1.446(5) . ?
S3 C34 1.823(7) . ?
F1 C34 1.346(8) . ?
F2 C34 1.338(8) . ?
F3 C34 1.318(8) . ?
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 -176.3(6) . . . . ?
C22 N1 C2 C9 8.0(10) . . . . ?
C7 N1 C2 Se1 3.8(7) . . . . ?
C22 N1 C2 Se1 -171.9(5) . . . . ?
C8 Se1 C2 N1 -1.8(5) . . . . ?
C8 Se1 C2 C9 178.3(6) . . . . ?
C8 C3 C4 C5 -1.3(10) . . . . ?
C3 C4 C5 C6 2.3(11) . . . . ?
C4 C5 C6 C7 -0.8(11) . . . . ?
C5 C6 C7 C8 -1.6(10) . . . . ?
C5 C6 C7 N1 178.6(6) . . . . ?
C2 N1 C7 C8 -4.3(8) . . . . ?
C22 N1 C7 C8 171.5(6) . . . . ?
C2 N1 C7 C6 175.6(6) . . . . ?
C22 N1 C7 C6 -8.7(10) . . . . ?
C6 C7 C8 C3 2.5(10) . . . . ?
N1 C7 C8 C3 -177.6(6) . . . . ?
C6 C7 C8 Se1 -177.3(5) . . . . ?
N1 C7 C8 Se1 2.5(7) . . . . ?
C4 C3 C8 C7 -1.1(10) . . . . ?
C4 C3 C8 Se1 178.8(5) . . . . ?
C2 Se1 C8 C7 -0.4(5) . . . . ?
C2 Se1 C8 C3 179.8(6) . . . . ?
N1 C2 C9 C10 -177.0(6) . . . . ?
Se1 C2 C9 C10 2.9(10) . . . . ?
C2 C9 C10 C11 -178.6(6) . . . . ?
C2 C9 C10 C13 0.7(13) . . . . ?
C1 O2 C11 C10 168.5(6) . . . . ?
C1 O2 C11 C12 -10.8(11) . . . . ?
C9 C10 C11 O2 2.3(11) . . . . ?
C13 C10 C11 O2 -177.2(6) . . . . ?
C9 C10 C11 C12 -178.1(7) . . . . ?
C13 C10 C11 C12 2.4(5) . . . . ?
C9 C10 C11 C13 179.5(9) . . . . ?
O2 C11 C12 C14 -4.7(14) . . . . ?
C10 C11 C12 C14 175.8(7) . . . . ?
C13 C11 C12 C14 178.1(10) . . . . ?
O2 C11 C12 C13 177.1(8) . . . . ?
C10 C11 C12 C13 -2.4(5) . . . . ?
C14 C12 C13 O1 4.5(14) . . . . ?
C11 C12 C13 O1 -177.5(8) . . . . ?
C14 C12 C13 C10 -175.8(8) . . . . ?
C11 C12 C13 C10 2.2(5) . . . . ?
C14 C12 C13 C11 -178.0(11) . . . . ?
C9 C10 C13 O1 -2.0(14) . . . . ?
C11 C10 C13 O1 177.5(8) . . . . ?
C9 C10 C13 C12 178.3(8) . . . . ?
C11 C10 C13 C12 -2.2(5) . . . . ?
C9 C10 C13 C11 -179.4(11) . . . . ?
C10 C11 C13 C12 176.8(7) . . . . ?
C12 C11 C13 C10 -176.8(7) . . . . ?
C11 C12 C14 C15 -179.5(7) . . . . ?
C13 C12 C14 C15 -2.3(13) . . . . ?
C20 N2 C15 C14 174.7(6) . . . . ?
C28 N2 C15 C14 -2.8(10) . . . . ?
C20 N2 C15 Se2 -5.0(7) . . . . ?
C28 N2 C15 Se2 177.4(4) . . . . ?
C12 C14 C15 N2 -179.8(6) . . . . ?
C12 C14 C15 Se2 -0.1(10) . . . . ?
C21 Se2 C15 N2 4.8(5) . . . . ?
C21 Se2 C15 C14 -175.0(6) . . . . ?
C21 C16 C17 C18 -0.2(10) . . . . ?
C16 C17 C18 C19 0.5(10) . . . . ?
C17 C18 C19 C20 -1.1(10) . . . . ?
C18 C19 C20 C21 1.3(10) . . . . ?
C18 C19 C20 N2 -179.8(6) . . . . ?
C15 N2 C20 C21 2.1(8) . . . . ?
C28 N2 C20 C21 179.8(6) . . . . ?
C15 N2 C20 C19 -176.9(6) . . . . ?
C28 N2 C20 C19 0.7(10) . . . . ?
C17 C16 C21 C20 0.4(10) . . . . ?
C17 C16 C21 Se2 178.2(5) . . . . ?
C19 C20 C21 C16 -1.0(10) . . . . ?
N2 C20 C21 C16 179.9(6) . . . . ?
C19 C20 C21 Se2 -179.1(5) . . . . ?
N2 C20 C21 Se2 1.8(7) . . . . ?
C15 Se2 C21 C16 178.4(6) . . . . ?
C15 Se2 C21 C20 -3.7(5) . . . . ?
C2 N1 C22 C23 -91.7(7) . . . . ?
C7 N1 C22 C23 92.7(7) . . . . ?
N1 C22 C23 C24 178.6(5) . . . . ?
C22 C23 C24 C25 75.0(7) . . . . ?
C23 C24 C25 C26 -168.7(6) . . . . ?
C24 C25 C26 C27 64.9(8) . . . . ?
C15 N2 C28 C29 90.3(8) . . . . ?
C20 N2 C28 C29 -87.2(7) . . . . ?
N2 C28 C29 C30 166.5(5) . . . . ?
C28 C29 C30 C31 176.8(6) . . . . ?
C29 C30 C31 C32 177.4(6) . . . . ?
C30 C31 C32 C33 176.8(6) . . . . ?
O4 S3 C34 F3 61.0(6) . . . . ?
O5 S3 C34 F3 -178.6(5) . . . . ?
O3 S3 C34 F3 -58.8(6) . . . . ?
O4 S3 C34 F2 -59.4(5) . . . . ?
O5 S3 C34 F2 61.1(6) . . . . ?
O3 S3 C34 F2 -179.1(5) . . . . ?
O4 S3 C34 F1 -177.6(5) . . . . ?
O5 S3 C34 F1 -57.1(5) . . . . ?
O3 S3 C34 F1 62.7(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9460811
