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#$Date: 2023-01-30 12:02:12 +0200 (Mon, 30 Jan 2023) $
#$Revision: 280661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106617.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_8106617
loop_
_publ_author_name
'Alias, Nurul Zawani'
'Ahmad, Wan Yaacob Wan'
'Hassan, Nurul Izzaty'
'Yamin, Bohari M.'
'Ngatiman, Mohammad Fadzlee'
_publ_section_title
;
 Crystal structure of 3-(2-amino-1,3-selenazol-4-yl)-2H-chromen-2-one --
 dimethylformamide (1/1), C15H15N3O3Se
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              607
_journal_page_last               609
_journal_paper_doi               10.1515/ncrs-2016-0368
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C12 H8 N2 O2 Se, C3 H7 N O'
_chemical_formula_sum            'C15 H15 N3 O3 Se'
_chemical_formula_weight         364.26
_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   mixed
_cell_angle_alpha                93.844(2)
_cell_angle_beta                 106.344(2)
_cell_angle_gamma                110.816(2)
_cell_formula_units_Z            4
_cell_length_a                   9.5686(7)
_cell_length_b                   12.3795(9)
_cell_length_c                   14.7854(11)
_cell_measurement_reflns_used    13033
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.418
_cell_measurement_theta_min      2.923
_cell_volume                     1543.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0818
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.418
_diffrn_reflns_theta_min         2.923
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.480
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7728
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0489
_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)+(0.0369P)²+1.3895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4768
_reflns_number_total             7728
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2016-0368_suppl.cif
_cod_data_source_block           wanya1_0m
_cod_database_code               8106617
_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.
;
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.386
_shelxl_version_number           2013-4
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 0.68571(4) 0.85803(3) 0.33979(3) 0.04634(12) Uani 1 1 d . . . . .
Se2 Se -0.35364(4) 0.06206(3) 0.83165(3) 0.05157(13) Uani 1 1 d . . . . .
O1 O 0.1012(3) 0.44876(19) 0.35694(18) 0.0488(6) Uani 1 1 d . . . . .
O2 O 0.3386(3) 0.4889(2) 0.3510(2) 0.0732(9) Uani 1 1 d . . . . .
O3 O 0.2536(3) 0.47950(19) 0.85285(17) 0.0470(6) Uani 1 1 d . . . . .
O4 O 0.0094(3) 0.4379(2) 0.8474(2) 0.0567(7) Uani 1 1 d . . . . .
O5 O 0.4493(4) 0.8236(3) 0.8821(3) 0.0992(12) Uani 1 1 d . . . . .
O6 O -0.0475(4) 0.1232(3) 0.4061(3) 0.0902(11) Uani 1 1 d . . . . .
N1 N 0.4604(3) 0.8586(2) 0.41660(18) 0.0353(6) Uani 1 1 d . . . . .
N2 N 0.6505(4) 1.0473(3) 0.4351(2) 0.0507(8) Uani 1 1 d D . . . .
N3 N -0.0459(3) 0.0954(2) 0.90750(18) 0.0352(6) Uani 1 1 d . . . . .
N4 N -0.2162(4) -0.0862(3) 0.9236(3) 0.0527(8) Uani 1 1 d D . . . .
N5 N 0.2042(4) 0.8100(3) 0.8693(2) 0.0508(8) Uani 1 1 d . . . . .
N6 N 0.1661(3) 0.1283(3) 0.3681(2) 0.0486(7) Uani 1 1 d . . . . .
C1 C -0.0168(4) 0.4795(3) 0.3700(2) 0.0420(8) Uani 1 1 d . . . . .
C2 C -0.1565(5) 0.3905(4) 0.3643(3) 0.0583(10) Uani 1 1 d . . . . .
H2 H -0.1697 0.3123 0.3513 0.070 Uiso 1 1 calc R U . . .
C3 C -0.2765(5) 0.4186(4) 0.3780(3) 0.0657(12) Uani 1 1 d . . . . .
H3 H -0.3710 0.3590 0.3754 0.079 Uiso 1 1 calc R U . . .
C4 C -0.2577(5) 0.5349(4) 0.3955(3) 0.0643(11) Uani 1 1 d . . . . .
H4 H -0.3402 0.5532 0.4037 0.077 Uiso 1 1 calc R U . . .
C5 C -0.1186(4) 0.6229(4) 0.4009(3) 0.0520(9) Uani 1 1 d . . . . .
H5 H -0.1069 0.7009 0.4132 0.062 Uiso 1 1 calc R U . . .
C6 C 0.0063(4) 0.5974(3) 0.3883(2) 0.0384(7) Uani 1 1 d . . . . .
C7 C 0.1553(4) 0.6830(3) 0.3915(2) 0.0353(7) Uani 1 1 d . . . . .
H7 H 0.1724 0.7622 0.4027 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2717(4) 0.6537(3) 0.3789(2) 0.0329(7) Uani 1 1 d . . . . .
C9 C 0.2459(4) 0.5289(3) 0.3615(3) 0.0437(8) Uani 1 1 d . . . . .
C10 C 0.4216(4) 0.7410(3) 0.3776(2) 0.0319(7) Uani 1 1 d . . . . .
C11 C 0.5888(4) 0.9301(3) 0.4054(2) 0.0356(7) Uani 1 1 d . . . . .
C12 C 0.5199(4) 0.7204(3) 0.3351(2) 0.0389(8) Uani 1 1 d . . . . .
H12 H 0.5059 0.6462 0.3069 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3873(4) 0.4553(3) 0.8703(2) 0.0418(8) Uani 1 1 d . . . . .
C14 C 0.5229(5) 0.5437(4) 0.8676(3) 0.0588(10) Uani 1 1 d . . . . .
H14 H 0.5226 0.6155 0.8527 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6585(5) 0.5217(4) 0.8878(3) 0.0670(13) Uani 1 1 d . . . . .
H15 H 0.7516 0.5799 0.8869 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6600(5) 0.4152(4) 0.9094(3) 0.0615(11) Uani 1 1 d . . . . .
H16 H 0.7534 0.4027 0.9233 0.074 Uiso 1 1 calc R U . . .
C17 C 0.5239(4) 0.3281(4) 0.9102(3) 0.0516(9) Uani 1 1 d . . . . .
H17 H 0.5249 0.2562 0.9240 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3833(4) 0.3469(3) 0.8904(2) 0.0390(8) Uani 1 1 d . . . . .
C19 C 0.2353(4) 0.2617(3) 0.8891(2) 0.0364(7) Uani 1 1 d . . . . .
H19 H 0.2295 0.1872 0.8998 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1040(4) 0.2845(3) 0.8732(2) 0.0324(7) Uani 1 1 d . . . . .
C21 C 0.1131(4) 0.4023(3) 0.8570(2) 0.0396(8) Uani 1 1 d . . . . .
C22 C -0.0482(4) 0.1958(3) 0.8702(2) 0.0328(7) Uani 1 1 d . . . . .
C23 C -0.1867(4) 0.0182(3) 0.8956(2) 0.0377(8) Uani 1 1 d . . . . .
C24 C -0.1914(4) 0.1980(3) 0.8289(2) 0.0422(8) Uani 1 1 d . . . . .
H24 H -0.2070 0.2603 0.8021 0.051 Uiso 1 1 calc R U . . .
C25 C 0.0468(5) 0.7364(4) 0.8673(3) 0.0719(13) Uani 1 1 d . . . . .
H25A H 0.0377 0.6565 0.8660 0.108 Uiso 1 1 calc R U . . .
H25B H -0.0298 0.7406 0.8110 0.108 Uiso 1 1 calc R U . . .
H25C H 0.0281 0.7633 0.9235 0.108 Uiso 1 1 calc R U . . .
C26 C 0.2389(6) 0.9318(4) 0.8623(4) 0.0859(16) Uani 1 1 d . . . . .
H26A H 0.3338 0.9806 0.9132 0.129 Uiso 1 1 calc R U . . .
H26B H 0.1526 0.9514 0.8673 0.129 Uiso 1 1 calc R U . . .
H26C H 0.2534 0.9443 0.8016 0.129 Uiso 1 1 calc R U . . .
C27 C 0.3141(5) 0.7687(4) 0.8796(4) 0.0713(13) Uani 1 1 d . . . . .
H27 H 0.2869 0.6902 0.8855 0.086 Uiso 1 1 calc R U . . .
C28 C 0.1135(5) 0.0022(3) 0.3476(3) 0.0674(12) Uani 1 1 d . . . . .
H28A H 0.0591 -0.0315 0.3908 0.101 Uiso 1 1 calc R U . . .
H28B H 0.2032 -0.0186 0.3555 0.101 Uiso 1 1 calc R U . . .
H28C H 0.0430 -0.0274 0.2828 0.101 Uiso 1 1 calc R U . . .
C29 C 0.3144(5) 0.2000(4) 0.3568(4) 0.0705(12) Uani 1 1 d . . . . .
H29A H 0.3360 0.2816 0.3757 0.106 Uiso 1 1 calc R U . . .
H29B H 0.3077 0.1848 0.2909 0.106 Uiso 1 1 calc R U . . .
H29C H 0.3979 0.1813 0.3964 0.106 Uiso 1 1 calc R U . . .
C30 C 0.0803(5) 0.1763(4) 0.3969(3) 0.0680(12) Uani 1 1 d . . . . .
H30 H 0.1207 0.2580 0.4117 0.082 Uiso 1 1 calc R U . . .
H2A H 0.616(4) 1.077(3) 0.474(2) 0.064(13) Uiso 1 1 d D . . . .
H4A H -0.138(4) -0.093(4) 0.964(3) 0.088(16) Uiso 1 1 d D . . . .
H2B H 0.736(3) 1.089(3) 0.425(3) 0.058(12) Uiso 1 1 d D . . . .
H4B H -0.309(2) -0.129(3) 0.923(3) 0.064(13) Uiso 1 1 d 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'
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
C12 Se1 C11 84.17(14) . .
C24 Se2 C23 83.95(14) . .
C9 O1 C1 123.4(3) . .
C21 O3 C13 123.4(3) . .
C11 N1 C10 112.5(3) . .
C11 N2 H2A 119(3) . .
C11 N2 H2B 119(3) . .
H2A N2 H2B 120(4) . .
C23 N3 C22 112.8(2) . .
C23 N4 H4A 116(3) . .
C23 N4 H4B 121(3) . .
H4A N4 H4B 117(4) . .
C27 N5 C26 120.1(3) . .
C27 N5 C25 121.2(3) . .
C26 N5 C25 118.7(3) . .
C30 N6 C28 120.0(3) . .
C30 N6 C29 121.0(3) . .
C28 N6 C29 118.9(3) . .
O1 C1 C2 117.7(3) . .
O1 C1 C6 120.3(3) . .
C2 C1 C6 122.0(3) . .
C3 C2 C1 119.1(4) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 120.4(4) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 120.2(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.8(4) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C1 C6 C5 117.5(3) . .
C1 C6 C7 117.5(3) . .
C5 C6 C7 125.0(3) . .
C8 C7 C6 122.6(3) . .
C8 C7 H7 118.7 . .
C6 C7 H7 118.7 . .
C7 C8 C10 122.6(3) . .
C7 C8 C9 119.0(3) . .
C10 C8 C9 118.3(3) . .
O2 C9 O1 115.8(3) . .
O2 C9 C8 127.0(3) . .
O1 C9 C8 117.2(3) . .
C12 C10 N1 116.7(3) . .
C12 C10 C8 125.9(3) . .
N1 C10 C8 117.2(3) . .
N1 C11 N2 124.4(3) . .
N1 C11 Se1 114.9(2) . .
N2 C11 Se1 120.7(2) . .
C10 C12 Se1 111.7(2) . .
C10 C12 H12 124.2 . .
Se1 C12 H12 124.2 . .
O3 C13 C14 117.0(3) . .
O3 C13 C18 120.3(3) . .
C14 C13 C18 122.7(4) . .
C15 C14 C13 117.5(4) . .
C15 C14 H14 121.3 . .
C13 C14 H14 121.3 . .
C14 C15 C16 121.7(4) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C17 C16 C15 120.0(4) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 120.3(4) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C13 C18 C17 117.9(3) . .
C13 C18 C19 117.5(3) . .
C17 C18 C19 124.6(3) . .
C20 C19 C18 122.8(3) . .
C20 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
C19 C20 C22 122.4(3) . .
C19 C20 C21 118.7(3) . .
C22 C20 C21 118.9(3) . .
O4 C21 O3 116.4(3) . .
O4 C21 C20 126.5(3) . .
O3 C21 C20 117.1(3) . .
C24 C22 N3 116.6(3) . .
C24 C22 C20 126.0(3) . .
N3 C22 C20 117.2(3) . .
N3 C23 N4 124.3(3) . .
N3 C23 Se2 114.7(2) . .
N4 C23 Se2 121.0(2) . .
C22 C24 Se2 112.0(2) . .
C22 C24 H24 124.0 . .
Se2 C24 H24 124.0 . .
N5 C25 H25A 109.5 . .
N5 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N5 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N5 C26 H26A 109.5 . .
N5 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N5 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O5 C27 N5 125.9(4) . .
O5 C27 H27 117.1 . .
N5 C27 H27 117.1 . .
N6 C28 H28A 109.5 . .
N6 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N6 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N6 C29 H29A 109.5 . .
N6 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N6 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O6 C30 N6 125.6(4) . .
O6 C30 H30 117.2 . .
N6 C30 H30 117.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C12 1.851(3) .
Se1 C11 1.891(3) .
Se2 C24 1.853(3) .
Se2 C23 1.891(3) .
O1 C9 1.366(4) .
O1 C1 1.370(4) .
O2 C9 1.199(4) .
O3 C21 1.366(4) .
O3 C13 1.375(4) .
O4 C21 1.200(4) .
O5 C27 1.218(5) .
O6 C30 1.217(5) .
N1 C11 1.297(4) .
N1 C10 1.404(4) .
N2 C11 1.343(4) .
N2 H2A 0.862(10) .
N2 H2B 0.858(10) .
N3 C23 1.300(4) .
N3 C22 1.398(4) .
N4 C23 1.342(4) .
N4 H4A 0.856(10) .
N4 H4B 0.857(10) .
N5 C27 1.301(5) .
N5 C26 1.442(5) .
N5 C25 1.447(5) .
N6 C30 1.311(5) .
N6 C28 1.440(5) .
N6 C29 1.444(5) .
C1 C2 1.373(5) .
C1 C6 1.391(5) .
C2 C3 1.373(6) .
C2 H2 0.9300 .
C3 C4 1.383(6) .
C3 H3 0.9300 .
C4 C5 1.365(5) .
C4 H4 0.9300 .
C5 C6 1.397(5) .
C5 H5 0.9300 .
C6 C7 1.428(4) .
C7 C8 1.342(4) .
C7 H7 0.9300 .
C8 C10 1.464(4) .
C8 C9 1.467(4) .
C10 C12 1.351(4) .
C12 H12 0.9300 .
C13 C14 1.382(5) .
C13 C18 1.383(5) .
C14 C15 1.376(6) .
C14 H14 0.9300 .
C15 C16 1.380(6) .
C15 H15 0.9300 .
C16 C17 1.367(5) .
C16 H16 0.9300 .
C17 C18 1.400(5) .
C17 H17 0.9300 .
C18 C19 1.428(4) .
C19 C20 1.345(4) .
C19 H19 0.9300 .
C20 C22 1.465(4) .
C20 C21 1.469(4) .
C22 C24 1.345(4) .
C24 H24 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27 0.9300 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30 0.9300 .
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
N4 H4B O5 0.857(10) 2.06(2) 2.851(4) 153(4) 1_445
N2 H2B O6 0.858(10) 2.065(18) 2.870(4) 156(4) 1_665
N4 H4A N3 0.856(10) 2.202(15) 3.042(4) 167(4) 2_557
N2 H2A N1 0.862(10) 2.165(12) 3.023(4) 174(4) 2_676
C30 H30 O1 0.93 2.60 3.409(5) 146.0 .
C29 H29A O2 0.96 2.61 3.509(5) 156.3 .
C27 H27 O3 0.93 2.51 3.394(5) 159.2 .
C25 H25A O4 0.96 2.61 3.567(5) 175.3 .
C24 H24 O4 0.93 2.31 2.851(4) 116.3 .
C12 H12 O2 0.93 2.31 2.840(4) 116.0 .
N4 H4B O5 0.857(10) 2.06(2) 2.851(4) 153(4) 1_445
N4 H4A N3 0.856(10) 2.202(15) 3.042(4) 167(4) 2_557
N2 H2B O6 0.858(10) 2.065(18) 2.870(4) 156(4) 1_665
N2 H2A N1 0.862(10) 2.165(12) 3.023(4) 174(4) 2_676
C24 H24 O4 0.93 2.31 2.851(4) 116.3 .
C25 H25A O4 0.96 2.61 3.567(5) 175.3 .
C27 H27 O3 0.93 2.51 3.394(5) 159.2 .
C12 H12 O2 0.93 2.31 2.840(4) 116.0 .
C29 H29A O2 0.96 2.61 3.509(5) 156.3 .
C30 H30 O1 0.93 2.60 3.409(5) 146.0 .
N4 H4B O5 0.857(10) 2.06(2) 2.851(4) 153(4) 1_445
N4 H4A N3 0.856(10) 2.202(15) 3.042(4) 167(4) 2_557
N2 H2B O6 0.858(10) 2.065(18) 2.870(4) 156(4) 1_665
N2 H2A N1 0.862(10) 2.165(12) 3.023(4) 174(4) 2_676
C24 H24 O4 0.93 2.31 2.851(4) 116.3 .
C25 H25A O4 0.96 2.61 3.567(5) 175.3 .
C27 H27 O3 0.93 2.51 3.394(5) 159.2 .
C12 H12 O2 0.93 2.31 2.840(4) 116.0 .
C29 H29A O2 0.96 2.61 3.509(5) 156.3 .
C30 H30 O1 0.93 2.60 3.409(5) 146.0 .
C30 H30 O1 0.93 2.60 3.409(5) 146.0 .
C29 H29A O2 0.96 2.61 3.509(5) 156.3 .
C12 H12 O2 0.93 2.31 2.840(4) 116.0 .
C27 H27 O3 0.93 2.51 3.394(5) 159.2 .
C25 H25A O4 0.96 2.61 3.567(5) 175.3 .
C24 H24 O4 0.93 2.31 2.851(4) 116.3 .
C30 H30 O1 0.93 2.60 3.409(5) 146.0 .
C29 H29A O2 0.96 2.61 3.509(5) 156.3 .
C12 H12 O2 0.93 2.31 2.840(4) 116.0 .
C27 H27 O3 0.93 2.51 3.394(5) 159.2 .
C25 H25A O4 0.96 2.61 3.567(5) 175.3 .
C24 H24 O4 0.93 2.31 2.851(4) 116.3 .
N2 H2A N1 0.862(10) 2.165(12) 3.023(4) 174(4) 2_676
N2 H2B O6 0.858(10) 2.065(18) 2.870(4) 156(4) 1_665
N4 H4A N3 0.856(10) 2.202(15) 3.042(4) 167(4) 2_557
N4 H4B O5 0.857(10) 2.06(2) 2.851(4) 153(4) 1_445
N2 H2A N1 0.862(10) 2.165(12) 3.023(4) 174(4) 2_676
N2 H2B O6 0.858(10) 2.065(18) 2.870(4) 156(4) 1_665
C30 H30 O1 0.93 2.60 3.409(5) 146.0 .
C29 H29A O2 0.96 2.61 3.509(5) 156.3 .
C12 H12 O2 0.93 2.31 2.840(4) 116.0 .
C27 H27 O3 0.93 2.51 3.394(5) 159.2 .
C25 H25A O4 0.96 2.61 3.567(5) 175.3 .
C24 H24 O4 0.93 2.31 2.851(4) 116.3 .
N4 H4A N3 0.856(10) 2.202(15) 3.042(4) 167(4) 2_557
N4 H4B O5 0.857(10) 2.06(2) 2.851(4) 153(4) 1_445
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
C9 O1 C1 C2 -179.5(3) . . . .
C9 O1 C1 C6 0.6(5) . . . .
O1 C1 C2 C3 179.4(3) . . . .
C6 C1 C2 C3 -0.7(6) . . . .
C1 C2 C3 C4 1.1(6) . . . .
C2 C3 C4 C5 -1.0(6) . . . .
C3 C4 C5 C6 0.4(6) . . . .
O1 C1 C6 C5 180.0(3) . . . .
C2 C1 C6 C5 0.1(5) . . . .
O1 C1 C6 C7 0.7(5) . . . .
C2 C1 C6 C7 -179.2(3) . . . .
C4 C5 C6 C1 0.1(5) . . . .
C4 C5 C6 C7 179.2(3) . . . .
C1 C6 C7 C8 -0.9(5) . . . .
C5 C6 C7 C8 179.9(3) . . . .
C6 C7 C8 C10 176.9(3) . . . .
C6 C7 C8 C9 -0.2(5) . . . .
C1 O1 C9 O2 178.1(3) . . . .
C1 O1 C9 C8 -1.7(5) . . . .
C7 C8 C9 O2 -178.3(4) . . . .
C10 C8 C9 O2 4.4(6) . . . .
C7 C8 C9 O1 1.4(5) . . . .
C10 C8 C9 O1 -175.8(3) . . . .
C11 N1 C10 C12 -0.3(4) . . . .
C11 N1 C10 C8 -175.1(3) . . . .
C7 C8 C10 C12 -156.3(3) . . . .
C9 C8 C10 C12 20.9(5) . . . .
C7 C8 C10 N1 17.9(4) . . . .
C9 C8 C10 N1 -165.0(3) . . . .
C10 N1 C11 N2 179.1(3) . . . .
C10 N1 C11 Se1 0.6(3) . . . .
C12 Se1 C11 N1 -0.5(2) . . . .
C12 Se1 C11 N2 -179.0(3) . . . .
N1 C10 C12 Se1 0.0(4) . . . .
C8 C10 C12 Se1 174.1(2) . . . .
C11 Se1 C12 C10 0.3(2) . . . .
C21 O3 C13 C14 -177.2(3) . . . .
C21 O3 C13 C18 2.2(5) . . . .
O3 C13 C14 C15 178.1(3) . . . .
C18 C13 C14 C15 -1.3(5) . . . .
C13 C14 C15 C16 0.4(6) . . . .
C14 C15 C16 C17 0.6(6) . . . .
C15 C16 C17 C18 -0.7(6) . . . .
O3 C13 C18 C17 -178.3(3) . . . .
C14 C13 C18 C17 1.1(5) . . . .
O3 C13 C18 C19 1.9(5) . . . .
C14 C13 C18 C19 -178.7(3) . . . .
C16 C17 C18 C13 -0.1(5) . . . .
C16 C17 C18 C19 179.8(3) . . . .
C13 C18 C19 C20 -2.6(5) . . . .
C17 C18 C19 C20 177.5(3) . . . .
C18 C19 C20 C22 178.8(3) . . . .
C18 C19 C20 C21 -0.4(5) . . . .
C13 O3 C21 O4 174.5(3) . . . .
C13 O3 C21 C20 -5.2(4) . . . .
C19 C20 C21 O4 -175.4(3) . . . .
C22 C20 C21 O4 5.3(5) . . . .
C19 C20 C21 O3 4.3(4) . . . .
C22 C20 C21 O3 -175.0(3) . . . .
C23 N3 C22 C24 0.1(4) . . . .
C23 N3 C22 C20 -175.4(3) . . . .
C19 C20 C22 C24 -159.6(3) . . . .
C21 C20 C22 C24 19.6(5) . . . .
C19 C20 C22 N3 15.4(4) . . . .
C21 C20 C22 N3 -165.4(3) . . . .
C22 N3 C23 N4 178.9(3) . . . .
C22 N3 C23 Se2 0.2(4) . . . .
C24 Se2 C23 N3 -0.4(3) . . . .
C24 Se2 C23 N4 -179.0(3) . . . .
N3 C22 C24 Se2 -0.4(4) . . . .
C20 C22 C24 Se2 174.7(2) . . . .
C23 Se2 C24 C22 0.4(3) . . . .
C26 N5 C27 O5 -1.6(8) . . . .
C25 N5 C27 O5 180.0(5) . . . .
C28 N6 C30 O6 -2.3(7) . . . .
C29 N6 C30 O6 178.0(5) . . . .
