#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:18:13 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/78/7157867.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_7157867
loop_
_publ_author_name
'Kumar, Manish'
'Chhillar, Babli'
'Yadav, Manisha'
'Sagar, Poonam'
'Singhal, Nitin K.'
'Gates, Paul J.'
'Butcher, Ray J.'
'Singh, Vijay P.'
_publ_section_title
;
 Catalytic and highly regenerable aminic organoselenium antioxidants with
 cytoprotective effects.
;
_journal_issue                   9
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2015
_journal_page_last               2022
_journal_paper_doi               10.1039/d0ob02368j
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C15 H14 N2 O2 Se'
_chemical_formula_sum            'C15 H14 N2 O2 Se'
_chemical_formula_weight         333.24
_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-2016/6
_audit_update_record
;
2020-06-22 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                101.367(4)
_cell_angle_beta                 90.571(4)
_cell_angle_gamma                109.919(5)
_cell_formula_units_Z            4
_cell_length_a                   9.0455(5)
_cell_length_b                   12.1947(6)
_cell_length_c                   13.2917(7)
_cell_measurement_reflns_used    19629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0640
_cell_measurement_theta_min      1.6770
_cell_volume                     1346.68(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Shelxtl (Sheldrick, 2008)'
_computing_publication_material  'Shelxtl (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker Apex 2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7914
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         31.101
_diffrn_reflns_theta_min         1.818
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       chunk
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.589
_refine_diff_density_min         -2.537
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7914
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0888
_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)+(0.0841P)²+34.1396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6632
_reflns_number_total             7914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob02368j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7157867.cif.'
_cod_database_code               7157867
_shelx_shelxl_version_number     2016/6
_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
Se1 Se 0.38639(7) 0.27197(6) 0.94596(5) 0.01038(17) Uani 1 1 d . U . . .
O1A O 0.4428(6) 0.2346(5) 0.6495(4) 0.0138(9) Uani 1 1 d . U . . .
O2A O 1.1374(6) 0.5031(5) 0.8649(4) 0.0177(10) Uani 1 1 d . U . . .
N1A N 0.4857(6) 0.2881(5) 0.8237(4) 0.0101(10) Uani 1 1 d . U . . .
N2A N 0.0220(7) 0.1509(6) 0.9928(5) 0.0147(11) Uani 1 1 d . U . . .
H2AA H 0.099831 0.197578 1.038718 0.018 Uiso 1 1 calc R U . . .
C1A C 0.2018(7) 0.1817(6) 0.8593(5) 0.0079(10) Uani 1 1 d . U . . .
C2A C 0.0500(8) 0.1292(6) 0.8911(5) 0.0113(12) Uani 1 1 d . U . . .
C3A C -0.0671(8) 0.0576(6) 0.8129(6) 0.0134(12) Uani 1 1 d . U . . .
H3AA H -0.169443 0.016726 0.831210 0.016 Uiso 1 1 calc R U . . .
C4A C -0.0396(8) 0.0441(6) 0.7103(5) 0.0120(12) Uani 1 1 d . U . . .
H4AA H -0.122611 -0.006091 0.659953 0.014 Uiso 1 1 calc R U . . .
C5A C 0.1072(8) 0.1024(6) 0.6791(5) 0.0117(12) Uani 1 1 d . U . . .
H5AA H 0.124534 0.096789 0.608207 0.014 Uiso 1 1 calc R U . . .
C6A C 0.2285(8) 0.1696(6) 0.7558(5) 0.0107(11) Uani 1 1 d . U . . .
C7A C 0.3922(7) 0.2321(6) 0.7353(5) 0.0085(11) Uani 1 1 d . U . . .
C8A C -0.1342(9) 0.0980(7) 1.0262(6) 0.0176(14) Uani 1 1 d . U . . .
H8AA H -0.130719 0.121531 1.101301 0.026 Uiso 1 1 calc R U . . .
H8AB H -0.168212 0.010801 1.005513 0.026 Uiso 1 1 calc R U . . .
H8AC H -0.208854 0.125914 0.994292 0.026 Uiso 1 1 calc R U . . .
C9A C 0.6520(7) 0.3462(6) 0.8322(5) 0.0084(11) Uani 1 1 d . U . . .
C10A C 0.7486(8) 0.2796(6) 0.8035(5) 0.0128(12) Uani 1 1 d . U . . .
H10A H 0.703244 0.195988 0.776923 0.015 Uiso 1 1 calc R U . . .
C11A C 0.9100(8) 0.3350(6) 0.8137(5) 0.0127(12) Uani 1 1 d . U . . .
H11A H 0.976526 0.290590 0.792225 0.015 Uiso 1 1 calc R U . . .
C12A C 0.9747(8) 0.4571(6) 0.8559(5) 0.0104(11) Uani 1 1 d . U . . .
C13A C 0.8803(8) 0.5236(6) 0.8848(5) 0.0135(12) Uani 1 1 d . U . . .
H13A H 0.925685 0.606863 0.912978 0.016 Uiso 1 1 calc R U . . .
C14A C 0.7175(8) 0.4671(6) 0.8721(5) 0.0134(12) Uani 1 1 d . U . . .
H14A H 0.650888 0.512135 0.891176 0.016 Uiso 1 1 calc R U . . .
C15A C 1.2101(9) 0.6270(7) 0.9069(6) 0.0211(15) Uani 1 1 d . U . . .
H15A H 1.325007 0.648352 0.910920 0.032 Uiso 1 1 calc R U . . .
H15B H 1.176509 0.645880 0.976075 0.032 Uiso 1 1 calc R U . . .
H15C H 1.178941 0.672307 0.862735 0.032 Uiso 1 1 calc R U . . .
Se2 Se 0.35277(7) 0.26656(6) 0.45017(5) 0.00971(17) Uani 1 1 d . U . . .
O1B O 0.2722(6) 0.2548(5) 0.1560(4) 0.0150(10) Uani 1 1 d . U . . .
O2B O -0.1212(6) 0.5614(5) 0.3821(4) 0.0171(10) Uani 1 1 d . U . . .
N1B N 0.2747(7) 0.2947(5) 0.3312(5) 0.0129(11) Uani 1 1 d . U . . .
N2B N 0.6115(7) 0.1443(6) 0.4903(5) 0.0151(11) Uani 1 1 d . U . . .
H2BA H 0.566355 0.179486 0.538289 0.018 Uiso 1 1 calc R U . . .
C1B C 0.4584(7) 0.1827(6) 0.3605(5) 0.0096(11) Uani 1 1 d . U . . .
C2B C 0.5636(7) 0.1314(6) 0.3907(5) 0.0093(11) Uani 1 1 d . U . . .
C3B C 0.6201(8) 0.0666(6) 0.3105(5) 0.0130(12) Uani 1 1 d . U . . .
H3BA H 0.688231 0.026839 0.326637 0.016 Uiso 1 1 calc R U . . .
C4B C 0.5774(8) 0.0596(6) 0.2067(5) 0.0130(12) Uani 1 1 d . U . . .
H4BA H 0.614974 0.013041 0.154339 0.016 Uiso 1 1 calc R U . . .
C5B C 0.4826(8) 0.1184(6) 0.1787(5) 0.0127(12) Uani 1 1 d . U . . .
H5BA H 0.459137 0.117145 0.108530 0.015 Uiso 1 1 calc R U . . .
C6B C 0.4224(7) 0.1806(6) 0.2592(5) 0.0109(11) Uani 1 1 d . U . . .
C7B C 0.3169(7) 0.2447(6) 0.2400(5) 0.0096(11) Uani 1 1 d . U . . .
C8B C 0.7340(9) 0.1028(7) 0.5222(6) 0.0174(13) Uani 1 1 d . U . . .
H8BA H 0.752928 0.124419 0.597439 0.026 Uiso 1 1 calc R U . . .
H8BB H 0.831612 0.140230 0.491473 0.026 Uiso 1 1 calc R U . . .
H8BC H 0.700059 0.015855 0.499203 0.026 Uiso 1 1 calc R U . . .
C9B C 0.1696(8) 0.3608(6) 0.3422(5) 0.0115(12) Uani 1 1 d . U . . .
C10B C 0.0092(8) 0.3016(6) 0.3275(5) 0.0129(12) Uani 1 1 d . U . . .
H10B H -0.031743 0.216861 0.308345 0.016 Uiso 1 1 calc R U . . .
C11B C -0.0940(8) 0.3655(6) 0.3405(6) 0.0142(12) Uani 1 1 d . U . . .
H11B H -0.204776 0.324723 0.329313 0.017 Uiso 1 1 calc R U . . .
C12B C -0.0327(8) 0.4899(6) 0.3701(5) 0.0122(12) Uani 1 1 d . U . . .
C13B C 0.1310(9) 0.5492(6) 0.3875(5) 0.0135(12) Uani 1 1 d . U . . .
H13B H 0.172871 0.633673 0.409409 0.016 Uiso 1 1 calc R U . . .
C14B C 0.2317(8) 0.4847(6) 0.3728(5) 0.0116(12) Uani 1 1 d . U . . .
H14B H 0.342684 0.524791 0.383594 0.014 Uiso 1 1 calc R U . . .
C15B C -0.2862(9) 0.5065(7) 0.3551(6) 0.0189(14) Uani 1 1 d . U . . .
H15D H -0.333609 0.568189 0.358179 0.028 Uiso 1 1 calc R U . . .
H15E H -0.333917 0.455893 0.403512 0.028 Uiso 1 1 calc R U . . .
H15F H -0.304951 0.457420 0.285136 0.028 Uiso 1 1 calc R U . . .
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'
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
N1A Se1 C1A 85.5(3) . . ?
C12A O2A C15A 117.2(6) . . ?
C7A N1A C9A 126.2(5) . . ?
C7A N1A Se1 115.8(4) . . ?
C9A N1A Se1 117.7(4) . . ?
C2A N2A C8A 121.1(6) . . ?
C2A N2A H2AA 119.4 . . ?
C8A N2A H2AA 119.4 . . ?
C6A C1A C2A 121.3(6) . . ?
C6A C1A Se1 112.5(5) . . ?
C2A C1A Se1 126.2(5) . . ?
N2A C2A C3A 123.3(6) . . ?
N2A C2A C1A 120.7(6) . . ?
C3A C2A C1A 116.0(6) . . ?
C4A C3A C2A 122.4(6) . . ?
C4A C3A H3AA 118.8 . . ?
C2A C3A H3AA 118.8 . . ?
C3A C4A C5A 121.2(6) . . ?
C3A C4A H4AA 119.4 . . ?
C5A C4A H4AA 119.4 . . ?
C4A C5A C6A 117.5(6) . . ?
C4A C5A H5AA 121.2 . . ?
C6A C5A H5AA 121.2 . . ?
C1A C6A C5A 121.3(6) . . ?
C1A C6A C7A 114.6(6) . . ?
C5A C6A C7A 124.1(6) . . ?
O1A C7A N1A 122.4(6) . . ?
O1A C7A C6A 125.9(6) . . ?
N1A C7A C6A 111.6(5) . . ?
N2A C8A H8AA 109.5 . . ?
N2A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
N2A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C14A C9A C10A 120.2(6) . . ?
C14A C9A N1A 120.1(6) . . ?
C10A C9A N1A 119.6(6) . . ?
C11A C10A C9A 119.9(6) . . ?
C11A C10A H10A 120.1 . . ?
C9A C10A H10A 120.1 . . ?
C10A C11A C12A 119.3(6) . . ?
C10A C11A H11A 120.3 . . ?
C12A C11A H11A 120.3 . . ?
C13A C12A O2A 124.2(6) . . ?
C13A C12A C11A 121.2(6) . . ?
O2A C12A C11A 114.6(6) . . ?
C12A C13A C14A 118.9(6) . . ?
C12A C13A H13A 120.5 . . ?
C14A C13A H13A 120.5 . . ?
C9A C14A C13A 120.4(6) . . ?
C9A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
O2A C15A H15A 109.5 . . ?
O2A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
O2A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N1B Se2 C1B 85.6(3) . . ?
C12B O2B C15B 117.6(6) . . ?
C7B N1B C9B 125.5(6) . . ?
C7B N1B Se2 116.5(4) . . ?
C9B N1B Se2 117.9(5) . . ?
C2B N2B C8B 123.3(6) . . ?
C2B N2B H2BA 118.4 . . ?
C8B N2B H2BA 118.4 . . ?
C6B C1B C2B 122.9(6) . . ?
C6B C1B Se2 111.3(5) . . ?
C2B C1B Se2 125.7(5) . . ?
N2B C2B C1B 122.8(6) . . ?
N2B C2B C3B 121.4(6) . . ?
C1B C2B C3B 115.9(6) . . ?
C2B C3B C4B 121.1(6) . . ?
C2B C3B H3BA 119.4 . . ?
C4B C3B H3BA 119.4 . . ?
C5B C4B C3B 122.0(6) . . ?
C5B C4B H4BA 119.0 . . ?
C3B C4B H4BA 119.0 . . ?
C4B C5B C6B 116.8(6) . . ?
C4B C5B H5BA 121.6 . . ?
C6B C5B H5BA 121.6 . . ?
C1B C6B C5B 121.1(6) . . ?
C1B C6B C7B 116.5(6) . . ?
C5B C6B C7B 122.4(6) . . ?
O1B C7B N1B 123.3(6) . . ?
O1B C7B C6B 126.7(6) . . ?
N1B C7B C6B 110.0(6) . . ?
N2B C8B H8BA 109.5 . . ?
N2B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
N2B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C10B C9B C14B 120.7(6) . . ?
C10B C9B N1B 120.0(6) . . ?
C14B C9B N1B 119.2(6) . . ?
C9B C10B C11B 120.2(6) . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B H10B 119.9 . . ?
C12B C11B C10B 119.4(6) . . ?
C12B C11B H11B 120.3 . . ?
C10B C11B H11B 120.3 . . ?
O2B C12B C11B 124.6(6) . . ?
O2B C12B C13B 115.5(6) . . ?
C11B C12B C13B 119.9(6) . . ?
C14B C13B C12B 120.0(6) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C9B 119.7(6) . . ?
C13B C14B H14B 120.1 . . ?
C9B C14B H14B 120.1 . . ?
O2B C15B H15D 109.5 . . ?
O2B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
O2B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 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 N1A 1.876(6) . ?
Se1 C1A 1.881(6) . ?
O1A C7A 1.235(8) . ?
O2A C12A 1.379(8) . ?
O2A C15A 1.417(9) . ?
N1A C7A 1.354(8) . ?
N1A C9A 1.420(8) . ?
N2A C2A 1.368(9) . ?
N2A C8A 1.454(9) . ?
N2A H2AA 0.8800 . ?
C1A C6A 1.387(9) . ?
C1A C2A 1.412(9) . ?
C2A C3A 1.399(9) . ?
C3A C4A 1.376(10) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.387(9) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.396(9) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.472(9) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A C14A 1.377(9) . ?
C9A C10A 1.392(9) . ?
C10A C11A 1.376(9) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.394(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.375(9) . ?
C13A C14A 1.389(10) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
Se2 N1B 1.863(6) . ?
Se2 C1B 1.894(6) . ?
O1B C7B 1.226(8) . ?
O2B C12B 1.360(8) . ?
O2B C15B 1.421(9) . ?
N1B C7B 1.365(8) . ?
N1B C9B 1.433(8) . ?
N2B C2B 1.351(9) . ?
N2B C8B 1.457(9) . ?
N2B H2BA 0.8800 . ?
C1B C6B 1.375(9) . ?
C1B C2B 1.399(9) . ?
C2B C3B 1.406(9) . ?
C3B C4B 1.407(10) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.381(9) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.411(9) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.473(9) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B C10B 1.375(9) . ?
C9B C14B 1.392(9) . ?
C10B C11B 1.398(9) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.396(9) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.403(10) . ?
C13B C14B 1.385(9) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2A H2AA Se1 0.88 2.82 3.243(6) 111.0 .
N2A H2AA O1B 0.88 2.03 2.881(8) 161.7 1_556
C15A H15A Se1 0.98 2.97 3.809(8) 144.3 2_767
N2B H2BA O1A 0.88 2.01 2.883(8) 171.2 .
N2B H2BA Se2 0.88 2.84 3.263(6) 111.1 .
C15B H15D Se2 0.98 2.97 3.614(7) 124.6 2_566
C15B H15E Se2 0.98 3.14 3.981(8) 144.2 1_455
C15B H15F O2A 0.98 2.54 3.230(10) 127.4 2_666
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
C1A Se1 N1A C7A -0.9(5) . . . . ?
C1A Se1 N1A C9A -174.7(5) . . . . ?
N1A Se1 C1A C6A 1.5(5) . . . . ?
N1A Se1 C1A C2A -178.8(6) . . . . ?
C8A N2A C2A C3A 0.9(10) . . . . ?
C8A N2A C2A C1A 179.5(6) . . . . ?
C6A C1A C2A N2A -173.9(6) . . . . ?
Se1 C1A C2A N2A 6.5(9) . . . . ?
C6A C1A C2A C3A 4.8(9) . . . . ?
Se1 C1A C2A C3A -174.8(5) . . . . ?
N2A C2A C3A C4A 175.0(7) . . . . ?
C1A C2A C3A C4A -3.7(10) . . . . ?
C2A C3A C4A C5A -0.5(10) . . . . ?
C3A C4A C5A C6A 3.7(10) . . . . ?
C2A C1A C6A C5A -1.8(10) . . . . ?
Se1 C1A C6A C5A 177.9(5) . . . . ?
C2A C1A C6A C7A 178.5(6) . . . . ?
Se1 C1A C6A C7A -1.8(7) . . . . ?
C4A C5A C6A C1A -2.6(9) . . . . ?
C4A C5A C6A C7A 177.1(6) . . . . ?
C9A N1A C7A O1A -6.2(10) . . . . ?
Se1 N1A C7A O1A -179.3(5) . . . . ?
C9A N1A C7A C6A 173.3(6) . . . . ?
Se1 N1A C7A C6A 0.1(7) . . . . ?
C1A C6A C7A O1A -179.5(6) . . . . ?
C5A C6A C7A O1A 0.8(10) . . . . ?
C1A C6A C7A N1A 1.1(8) . . . . ?
C5A C6A C7A N1A -178.6(6) . . . . ?
C7A N1A C9A C14A 117.0(8) . . . . ?
Se1 N1A C9A C14A -70.0(7) . . . . ?
C7A N1A C9A C10A -65.4(9) . . . . ?
Se1 N1A C9A C10A 107.6(6) . . . . ?
C14A C9A C10A C11A -1.0(10) . . . . ?
N1A C9A C10A C11A -178.5(6) . . . . ?
C9A C10A C11A C12A 2.1(10) . . . . ?
C15A O2A C12A C13A 0.1(10) . . . . ?
C15A O2A C12A C11A 179.7(6) . . . . ?
C10A C11A C12A C13A -1.9(10) . . . . ?
C10A C11A C12A O2A 178.5(6) . . . . ?
O2A C12A C13A C14A -179.9(6) . . . . ?
C11A C12A C13A C14A 0.5(10) . . . . ?
C10A C9A C14A C13A -0.4(10) . . . . ?
N1A C9A C14A C13A 177.2(6) . . . . ?
C12A C13A C14A C9A 0.6(10) . . . . ?
C1B Se2 N1B C7B 2.2(5) . . . . ?
C1B Se2 N1B C9B 179.0(5) . . . . ?
N1B Se2 C1B C6B -2.2(5) . . . . ?
N1B Se2 C1B C2B 176.1(6) . . . . ?
C8B N2B C2B C1B -172.9(7) . . . . ?
C8B N2B C2B C3B 5.8(10) . . . . ?
C6B C1B C2B N2B 172.9(6) . . . . ?
Se2 C1B C2B N2B -5.3(10) . . . . ?
C6B C1B C2B C3B -5.9(10) . . . . ?
Se2 C1B C2B C3B 176.0(5) . . . . ?
N2B C2B C3B C4B -176.0(6) . . . . ?
C1B C2B C3B C4B 2.8(10) . . . . ?
C2B C3B C4B C5B 2.0(10) . . . . ?
C3B C4B C5B C6B -3.6(10) . . . . ?
C2B C1B C6B C5B 4.4(10) . . . . ?
Se2 C1B C6B C5B -177.3(5) . . . . ?
C2B C1B C6B C7B -176.5(6) . . . . ?
Se2 C1B C6B C7B 1.9(7) . . . . ?
C4B C5B C6B C1B 0.6(10) . . . . ?
C4B C5B C6B C7B -178.5(6) . . . . ?
C9B N1B C7B O1B 2.5(11) . . . . ?
Se2 N1B C7B O1B 179.0(5) . . . . ?
C9B N1B C7B C6B -178.1(6) . . . . ?
Se2 N1B C7B C6B -1.6(7) . . . . ?
C1B C6B C7B O1B 179.1(6) . . . . ?
C5B C6B C7B O1B -1.8(11) . . . . ?
C1B C6B C7B N1B -0.3(8) . . . . ?
C5B C6B C7B N1B 178.9(6) . . . . ?
C7B N1B C9B C10B 79.2(9) . . . . ?
Se2 N1B C9B C10B -97.3(7) . . . . ?
C7B N1B C9B C14B -103.9(8) . . . . ?
Se2 N1B C9B C14B 79.6(7) . . . . ?
C14B C9B C10B C11B 1.7(11) . . . . ?
N1B C9B C10B C11B 178.5(6) . . . . ?
C9B C10B C11B C12B -0.9(11) . . . . ?
C15B O2B C12B C11B -5.0(10) . . . . ?
C15B O2B C12B C13B 173.7(6) . . . . ?
C10B C11B C12B O2B 177.9(7) . . . . ?
C10B C11B C12B C13B -0.7(11) . . . . ?
O2B C12B C13B C14B -177.1(6) . . . . ?
C11B C12B C13B C14B 1.6(10) . . . . ?
C12B C13B C14B C9B -0.9(10) . . . . ?
C10B C9B C14B C13B -0.7(10) . . . . ?
N1B C9B C14B C13B -177.5(6) . . . . ?
