#------------------------------------------------------------------------------
#$Date: 2020-04-01 08:26:30 +0300 (Wed, 01 Apr 2020) $
#$Revision: 249908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/19/2021998.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021998
loop_
_publ_author_name
'Żesławska, Ewa'
'Korona-Głowniak, Izabela'
'Nitek, Wojciech'
'Tejchman, Waldemar'
_publ_section_title
;
 Effect of the position of a methoxy substituent on the antimicrobial
 activity and crystal structures of
 4-methyl-1,6-diphenylpyrimidine-2(1H)-selenone derivatives
;
_journal_coeditor_code           QS3091
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              359
_journal_page_last               366
_journal_paper_doi               10.1107/S2053229620004040
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C18 H16 N2 O Se'
_chemical_formula_moiety         'C18 H16 N2 O Se'
_chemical_formula_sum            'C18 H16 N2 O Se'
_chemical_formula_weight         355.29
_chemical_name_systematic
;
4-Methyl-1-(2-methoxyphenyl)-6-phenylpyrimidine-2(1H)-selenone
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.4820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8080(2)
_cell_length_b                   15.6970(2)
_cell_length_c                   14.9770(2)
_cell_measurement_reflns_used    13681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3168.28(8)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Bruker, 2004)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24786
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.734
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO-SMN; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.531
_refine_ls_extinction_coef       0.00245(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0285P)²+2.5089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                6200
_reflns_number_total             7239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qs3091sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3168.27(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021998
_shelx_estimated_absorpt_t_min   0.372
_shelx_estimated_absorpt_t_max   0.611
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C2A 0.14233(13) 0.57910(11) 0.26337(12) 0.0139(3) Uani d 1 . .
N N3A 0.23808(11) 0.58675(10) 0.32912(11) 0.0161(3) Uani d 1 . .
C C4A 0.29094(13) 0.65440(12) 0.32716(13) 0.0163(4) Uani d 1 . .
C C5A 0.24940(13) 0.72129(11) 0.25984(13) 0.0167(4) Uani d 1 . .
H H5A 0.288275 0.769446 0.259874 0.02 Uiso calc 1 . .
C C6A 0.15239(13) 0.71582(11) 0.19457(12) 0.0141(3) Uani d 1 . .
N N1A 0.09897(11) 0.64468(9) 0.19643(10) 0.0134(3) Uani d 1 . .
C C19A 0.39787(14) 0.65545(13) 0.39780(15) 0.0241(4) Uani d 1 . .
H H19A 0.409208 0.612592 0.448918 0.036 Uiso calc 1 . .
H H19B 0.415114 0.71195 0.427987 0.036 Uiso calc 1 . .
H H19C 0.439328 0.642508 0.362771 0.036 Uiso calc 1 . .
C C13A 0.10486(13) 0.78098(11) 0.11746(13) 0.0160(3) Uani d 1 . .
C C18A 0.14401(14) 0.79467(13) 0.04894(14) 0.0221(4) Uani d 1 . .
H H18A 0.201453 0.764315 0.054068 0.027 Uiso calc 1 . .
C C17A 0.09978(16) 0.85237(14) -0.02692(15) 0.0274(4) Uani d 1 . .
H H17A 0.126957 0.861393 -0.073544 0.033 Uiso calc 1 . .
C C16A 0.01616(15) 0.89679(13) -0.03478(14) 0.0245(4) Uani d 1 . .
H H16A -0.015044 0.935213 -0.087738 0.029 Uiso calc 1 . .
C C15A -0.02210(16) 0.88529(12) 0.03451(15) 0.0241(4) Uani d 1 . .
H H15A -0.078756 0.916699 0.02975 0.029 Uiso calc 1 . .
C C14A 0.02218(15) 0.82794(12) 0.11092(15) 0.0218(4) Uani d 1 . .
H H14A -0.003754 0.820632 0.158783 0.026 Uiso calc 1 . .
C C7A -0.00353(13) 0.63678(11) 0.12675(12) 0.0138(3) Uani d 1 . .
C C12A -0.02640(13) 0.60530(11) 0.03389(13) 0.0163(3) Uani d 1 . .
H H12A 0.024999 0.58772 0.015648 0.02 Uiso calc 1 . .
C C11A -0.12517(14) 0.59943(12) -0.03291(13) 0.0198(4) Uani d 1 . .
H H11A -0.141727 0.578108 -0.09716 0.024 Uiso calc 1 . .
C C10A -0.19921(14) 0.62498(13) -0.00482(14) 0.0218(4) Uani d 1 . .
H H10A -0.266726 0.620373 -0.050062 0.026 Uiso calc 1 . .
C C9A -0.17604(14) 0.65737(12) 0.08892(14) 0.0205(4) Uani d 1 . .
H H9A -0.227525 0.674691 0.107163 0.025 Uiso calc 1 . .
C C8A -0.07774(13) 0.66419(11) 0.15526(13) 0.0164(4) Uani d 1 . .
O O1A -0.04479(10) 0.69747(9) 0.24753(9) 0.0202(3) Uani d 1 . .
C C20A -0.11766(16) 0.73463(15) 0.27567(16) 0.0280(5) Uani d 1 . .
H H20A -0.153246 0.779751 0.229166 0.042 Uiso calc 1 . .
H H20B -0.084703 0.758822 0.341703 0.042 Uiso calc 1 . .
H H20C -0.164792 0.690679 0.275372 0.042 Uiso calc 1 . .
C C2B 0.56860(13) 0.39704(11) 0.07566(12) 0.0138(3) Uani d 1 . .
N N3B 0.64735(11) 0.38649(10) 0.05278(11) 0.0162(3) Uani d 1 . .
C C4B 0.73440(13) 0.42058(12) 0.10926(14) 0.0178(4) Uani d 1 . .
C C5B 0.74847(13) 0.47022(12) 0.19206(13) 0.0179(4) Uani d 1 . .
H H5B 0.810321 0.497181 0.228706 0.021 Uiso calc 1 . .
C C6B 0.67088(13) 0.47883(11) 0.21869(12) 0.0141(3) Uani d 1 . .
N N1B 0.58261(10) 0.43953(9) 0.16222(10) 0.0128(3) Uani d 1 . .
C C19B 0.81883(14) 0.40302(14) 0.08134(16) 0.0260(4) Uani d 1 . .
H H19D 0.849615 0.348446 0.109527 0.039 Uiso calc 1 . .
H H19E 0.868181 0.448634 0.106526 0.039 Uiso calc 1 . .
H H19F 0.793902 0.400509 0.009713 0.039 Uiso calc 1 . .
C C13B 0.67699(13) 0.53107(11) 0.30397(13) 0.0153(3) Uani d 1 . .
C C18B 0.66280(16) 0.61843(13) 0.29220(14) 0.0244(4) Uani d 1 . .
H H18B 0.649733 0.643817 0.23048 0.029 Uiso calc 1 . .
C C17B 0.66757(18) 0.66889(14) 0.37003(15) 0.0298(5) Uani d 1 . .
H H17B 0.657081 0.728593 0.361452 0.036 Uiso calc 1 . .
C C16B 0.68769(16) 0.63200(14) 0.46033(14) 0.0259(4) Uani d 1 . .
H H16B 0.69122 0.666584 0.513734 0.031 Uiso calc 1 . .
C C15B 0.70250(17) 0.54590(14) 0.47298(14) 0.0292(5) Uani d 1 . .
H H15B 0.716468 0.520997 0.535129 0.035 Uiso calc 1 . .
C C14B 0.69715(16) 0.49488(13) 0.39509(14) 0.0265(4) Uani d 1 . .
H H14B 0.70728 0.435169 0.40408 0.032 Uiso calc 1 . .
C C7B 0.50342(12) 0.44033(11) 0.19531(12) 0.0137(3) Uani d 1 . .
C C12B 0.43394(13) 0.50503(12) 0.16678(13) 0.0161(4) Uani d 1 . .
H H12B 0.436474 0.549019 0.124304 0.019 Uiso calc 1 . .
C C11B 0.35993(14) 0.50443(12) 0.20166(14) 0.0192(4) Uani d 1 . .
H H11B 0.311393 0.548312 0.18277 0.023 Uiso calc 1 . .
C C10B 0.35698(14) 0.44025(13) 0.26357(14) 0.0201(4) Uani d 1 . .
H H10B 0.306382 0.440527 0.286994 0.024 Uiso calc 1 . .
C C9B 0.42718(13) 0.37523(12) 0.29204(13) 0.0180(4) Uani d 1 . .
H H9B 0.424586 0.33145 0.334705 0.022 Uiso calc 1 . .
C C8B 0.50126(13) 0.37480(11) 0.25754(13) 0.0147(3) Uani d 1 . .
O O1B 0.57416(9) 0.31483(8) 0.27973(9) 0.0174(3) Uani d 1 . .
C C20B 0.57406(15) 0.24727(13) 0.34408(15) 0.0243(4) Uani d 1 . .
H H20D 0.583724 0.271066 0.407899 0.036 Uiso calc 1 . .
H H20E 0.627982 0.207397 0.352693 0.036 Uiso calc 1 . .
H H20F 0.510423 0.217148 0.315626 0.036 Uiso calc 1 . .
Se Se1A 0.07334(2) 0.48228(2) 0.26267(2) 0.01922(6) Uani d 1 . .
Se Se1B 0.44599(2) 0.35690(2) -0.00581(2) 0.01773(6) Uani d 1 . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.18
-1 0 0 0.2
-1 0 2 0.135
1 0 -2 0.2
0 1 0 0.12
0 -1 0 0.227
0 1 -1 0.1
0 -1 1 0.13
0 1 1 0.07
0 -1 -1 0.17
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3A C2A N1A . . 119.23(15) ?
N3A C2A Se1A . . 119.44(13) ?
N1A C2A Se1A . . 121.32(13) ?
C4A N3A C2A . . 120.26(16) ?
N3A C4A C5A . . 121.73(17) ?
N3A C4A C19A . . 117.03(16) ?
C5A C4A C19A . . 121.21(17) ?
C6A C5A C4A . . 118.92(16) ?
C6A C5A H5A . . 120.5 ?
C4A C5A H5A . . 120.5 ?
C5A C6A N1A . . 118.69(16) ?
C5A C6A C13A . . 122.22(16) ?
N1A C6A C13A . . 118.95(15) ?
C6A N1A C2A . . 121.11(15) ?
C6A N1A C7A . . 119.67(14) ?
C2A N1A C7A . . 119.21(14) ?
C4A C19A H19A . . 109.5 ?
C4A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C4A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C18A C13A C14A . . 119.25(17) ?
C18A C13A C6A . . 118.24(16) ?
C14A C13A C6A . . 122.51(16) ?
C17A C18A C13A . . 120.43(18) ?
C17A C18A H18A . . 119.8 ?
C13A C18A H18A . . 119.8 ?
C16A C17A C18A . . 120.08(18) ?
C16A C17A H17A . . 120 ?
C18A C17A H17A . . 120 ?
C17A C16A C15A . . 120.03(18) ?
C17A C16A H16A . . 120 ?
C15A C16A H16A . . 120 ?
C16A C15A C14A . . 120.14(19) ?
C16A C15A H15A . . 119.9 ?
C14A C15A H15A . . 119.9 ?
C15A C14A C13A . . 120.03(18) ?
C15A C14A H14A . . 120 ?
C13A C14A H14A . . 120 ?
C12A C7A C8A . . 121.42(16) ?
C12A C7A N1A . . 120.23(16) ?
C8A C7A N1A . . 118.32(15) ?
C7A C12A C11A . . 119.63(17) ?
C7A C12A H12A . . 120.2 ?
C11A C12A H12A . . 120.2 ?
C10A C11A C12A . . 119.37(17) ?
C10A C11A H11A . . 120.3 ?
C12A C11A H11A . . 120.3 ?
C11A C10A C9A . . 121.00(17) ?
C11A C10A H10A . . 119.5 ?
C9A C10A H10A . . 119.5 ?
C8A C9A C10A . . 119.79(17) ?
C8A C9A H9A . . 120.1 ?
C10A C9A H9A . . 120.1 ?
O1A C8A C9A . . 125.77(16) ?
O1A C8A C7A . . 115.44(16) ?
C9A C8A C7A . . 118.77(16) ?
C8A O1A C20A . . 117.14(15) ?
O1A C20A H20A . . 109.5 ?
O1A C20A H20B . . 109.5 ?
H20A C20A H20B . . 109.5 ?
O1A C20A H20C . . 109.5 ?
H20A C20A H20C . . 109.5 ?
H20B C20A H20C . . 109.5 ?
N3B C2B N1B . . 118.78(15) ?
N3B C2B Se1B . . 120.64(13) ?
N1B C2B Se1B . . 120.58(12) ?
C4B N3B C2B . . 120.01(16) ?
N3B C4B C5B . . 122.41(16) ?
N3B C4B C19B . . 116.76(17) ?
C5B C4B C19B . . 120.82(17) ?
C6B C5B C4B . . 118.43(17) ?
C6B C5B H5B . . 120.8 ?
C4B C5B H5B . . 120.8 ?
C5B C6B N1B . . 118.36(16) ?
C5B C6B C13B . . 122.95(16) ?
N1B C6B C13B . . 118.65(15) ?
C6B N1B C2B . . 121.59(14) ?
C6B N1B C7B . . 118.91(14) ?
C2B N1B C7B . . 119.47(14) ?
C4B C19B H19D . . 109.5 ?
C4B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C4B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C18B C13B C14B . . 119.18(17) ?
C18B C13B C6B . . 118.90(16) ?
C14B C13B C6B . . 121.92(17) ?
C17B C18B C13B . . 120.36(18) ?
C17B C18B H18B . . 119.8 ?
C13B C18B H18B . . 119.8 ?
C16B C17B C18B . . 119.8(2) ?
C16B C17B H17B . . 120.1 ?
C18B C17B H17B . . 120.1 ?
C15B C16B C17B . . 120.31(19) ?
C15B C16B H16B . . 119.8 ?
C17B C16B H16B . . 119.8 ?
C16B C15B C14B . . 120.15(19) ?
C16B C15B H15B . . 119.9 ?
C14B C15B H15B . . 119.9 ?
C15B C14B C13B . . 120.16(19) ?
C15B C14B H14B . . 119.9 ?
C13B C14B H14B . . 119.9 ?
C12B C7B C8B . . 121.84(16) ?
C12B C7B N1B . . 120.31(16) ?
C8B C7B N1B . . 117.84(15) ?
C7B C12B C11B . . 118.61(17) ?
C7B C12B H12B . . 120.7 ?
C11B C12B H12B . . 120.7 ?
C10B C11B C12B . . 120.26(17) ?
C10B C11B H11B . . 119.9 ?
C12B C11B H11B . . 119.9 ?
C11B C10B C9B . . 120.86(17) ?
C11B C10B H10B . . 119.6 ?
C9B C10B H10B . . 119.6 ?
C10B C9B C8B . . 119.54(17) ?
C10B C9B H9B . . 120.2 ?
C8B C9B H9B . . 120.2 ?
O1B C8B C9B . . 125.30(16) ?
O1B C8B C7B . . 115.81(15) ?
C9B C8B C7B . . 118.89(16) ?
C8B O1B C20B . . 116.92(14) ?
O1B C20B H20D . . 109.5 ?
O1B C20B H20E . . 109.5 ?
H20D C20B H20E . . 109.5 ?
O1B C20B H20F . . 109.5 ?
H20D C20B H20F . . 109.5 ?
H20E C20B H20F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2A N3A . 1.355(2) ?
C2A N1A . 1.394(2) ?
C2A Se1A . 1.8287(18) ?
N3A C4A . 1.327(2) ?
C4A C5A . 1.408(3) ?
C4A C19A . 1.496(3) ?
C5A C6A . 1.365(3) ?
C5A H5A . 0.95 ?
C6A N1A . 1.375(2) ?
C6A C13A . 1.484(2) ?
N1A C7A . 1.448(2) ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C13A C18A . 1.389(3) ?
C13A C14A . 1.397(3) ?
C18A C17A . 1.387(3) ?
C18A H18A . 0.95 ?
C17A C16A . 1.383(3) ?
C17A H17A . 0.95 ?
C16A C15A . 1.385(3) ?
C16A H16A . 0.95 ?
C15A C14A . 1.389(3) ?
C15A H15A . 0.95 ?
C14A H14A . 0.95 ?
C7A C12A . 1.379(2) ?
C7A C8A . 1.401(2) ?
C12A C11A . 1.391(3) ?
C12A H12A . 0.95 ?
C11A C10A . 1.386(3) ?
C11A H11A . 0.95 ?
C10A C9A . 1.396(3) ?
C10A H10A . 0.95 ?
C9A C8A . 1.385(3) ?
C9A H9A . 0.95 ?
C8A O1A . 1.364(2) ?
O1A C20A . 1.435(2) ?
C20A H20A . 0.98 ?
C20A H20B . 0.98 ?
C20A H20C . 0.98 ?
C2B N3B . 1.355(2) ?
C2B N1B . 1.395(2) ?
C2B Se1B . 1.8292(17) ?
N3B C4B . 1.327(2) ?
C4B C5B . 1.405(3) ?
C4B C19B . 1.499(2) ?
C5B C6B . 1.370(3) ?
C5B H5B . 0.95 ?
C6B N1B . 1.374(2) ?
C6B C13B . 1.489(2) ?
N1B C7B . 1.450(2) ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C13B C18B . 1.387(3) ?
C13B C14B . 1.392(3) ?
C18B C17B . 1.387(3) ?
C18B H18B . 0.95 ?
C17B C16B . 1.385(3) ?
C17B H17B . 0.95 ?
C16B C15B . 1.370(3) ?
C16B H16B . 0.95 ?
C15B C14B . 1.390(3) ?
C15B H15B . 0.95 ?
C14B H14B . 0.95 ?
C7B C12B . 1.381(2) ?
C7B C8B . 1.397(2) ?
C12B C11B . 1.396(3) ?
C12B H12B . 0.95 ?
C11B C10B . 1.382(3) ?
C11B H11B . 0.95 ?
C10B C9B . 1.392(3) ?
C10B H10B . 0.95 ?
C9B C8B . 1.393(2) ?
C9B H9B . 0.95 ?
C8B O1B . 1.365(2) ?
O1B C20B . 1.433(2) ?
C20B H20D . 0.98 ?
C20B H20E . 0.98 ?
C20B H20F . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C5A H5A O1B 2_655 0.95 2.45 3.258(2) 142.7 yes
C9A H9A Se1B 3_565 0.95 2.99 3.6681(19) 129.4 yes
C17A H17A N3A 4_575 0.95 2.74 3.663(2) 165.4 yes
C19A H19B Se1B 2_655 0.98 2.96 3.855(2) 151.9 yes
C12B H12B N3B 3_665 0.95 2.62 3.447(2) 145.5 yes
C15B H15B N3A 3_666 0.95 2.51 3.425(3) 161.2 yes
C18B H18B Se1B 3_665 0.95 3.06 3.9263(19) 151.9 yes
C19B H19E Se1A 1_655 0.98 3.01 3.827(2) 141.0 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1A C2A N3A C4A . . . . -2.6(2) ?
Se1A C2A N3A C4A . . . . 176.25(13) ?
C2A N3A C4A C5A . . . . 2.1(3) ?
C2A N3A C4A C19A . . . . -176.11(16) ?
N3A C4A C5A C6A . . . . -0.5(3) ?
C19A C4A C5A C6A . . . . 177.65(16) ?
C4A C5A C6A N1A . . . . -0.6(2) ?
C4A C5A C6A C13A . . . . -176.21(16) ?
C5A C6A N1A C2A . . . . 0.0(2) ?
C13A C6A N1A C2A . . . . 175.82(15) ?
C5A C6A N1A C7A . . . . -178.91(15) ?
C13A C6A N1A C7A . . . . -3.1(2) ?
N3A C2A N1A C6A . . . . 1.6(2) ?
Se1A C2A N1A C6A . . . . -177.27(12) ?
N3A C2A N1A C7A . . . . -179.50(15) ?
Se1A C2A N1A C7A . . . . 1.7(2) ?
C5A C6A C13A C18A . . . . 60.2(2) ?
N1A C6A C13A C18A . . . . -115.45(19) ?
C5A C6A C13A C14A . . . . -120.5(2) ?
N1A C6A C13A C14A . . . . 63.9(2) ?
C14A C13A C18A C17A . . . . -2.0(3) ?
C6A C13A C18A C17A . . . . 177.36(18) ?
C13A C18A C17A C16A . . . . 0.0(3) ?
C18A C17A C16A C15A . . . . 1.6(3) ?
C17A C16A C15A C14A . . . . -1.3(3) ?
C16A C15A C14A C13A . . . . -0.7(3) ?
C18A C13A C14A C15A . . . . 2.3(3) ?
C6A C13A C14A C15A . . . . -176.99(18) ?
C6A N1A C7A C12A . . . . 84.2(2) ?
C2A N1A C7A C12A . . . . -94.7(2) ?
C6A N1A C7A C8A . . . . -93.92(19) ?
C2A N1A C7A C8A . . . . 87.1(2) ?
C8A C7A C12A C11A . . . . -0.8(3) ?
N1A C7A C12A C11A . . . . -178.89(16) ?
C7A C12A C11A C10A . . . . -0.3(3) ?
C12A C11A C10A C9A . . . . 0.8(3) ?
C11A C10A C9A C8A . . . . -0.1(3) ?
C10A C9A C8A O1A . . . . 177.46(18) ?
C10A C9A C8A C7A . . . . -1.1(3) ?
C12A C7A C8A O1A . . . . -177.15(16) ?
N1A C7A C8A O1A . . . . 0.9(2) ?
C12A C7A C8A C9A . . . . 1.5(3) ?
N1A C7A C8A C9A . . . . 179.62(16) ?
C9A C8A O1A C20A . . . . -5.1(3) ?
C7A C8A O1A C20A . . . . 173.46(16) ?
N1B C2B N3B C4B . . . . -3.9(2) ?
Se1B C2B N3B C4B . . . . 175.73(13) ?
C2B N3B C4B C5B . . . . -1.8(3) ?
C2B N3B C4B C19B . . . . 177.56(17) ?
N3B C4B C5B C6B . . . . 4.4(3) ?
C19B C4B C5B C6B . . . . -175.00(18) ?
C4B C5B C6B N1B . . . . -1.0(3) ?
C4B C5B C6B C13B . . . . -178.91(16) ?
C5B C6B N1B C2B . . . . -4.8(2) ?
C13B C6B N1B C2B . . . . 173.28(15) ?
C5B C6B N1B C7B . . . . 173.40(16) ?
C13B C6B N1B C7B . . . . -8.6(2) ?
N3B C2B N1B C6B . . . . 7.3(2) ?
Se1B C2B N1B C6B . . . . -172.30(13) ?
N3B C2B N1B C7B . . . . -170.82(15) ?
Se1B C2B N1B C7B . . . . 9.6(2) ?
C5B C6B C13B C18B . . . . 82.1(2) ?
N1B C6B C13B C18B . . . . -95.9(2) ?
C5B C6B C13B C14B . . . . -97.5(2) ?
N1B C6B C13B C14B . . . . 84.6(2) ?
C14B C13B C18B C17B . . . . -0.7(3) ?
C6B C13B C18B C17B . . . . 179.72(19) ?
C13B C18B C17B C16B . . . . 0.7(3) ?
C18B C17B C16B C15B . . . . -0.2(3) ?
C17B C16B C15B C14B . . . . -0.2(3) ?
C16B C15B C14B C13B . . . . 0.2(3) ?
C18B C13B C14B C15B . . . . 0.3(3) ?
C6B C13B C14B C15B . . . . 179.83(19) ?
C6B N1B C7B C12B . . . . 91.0(2) ?
C2B N1B C7B C12B . . . . -90.8(2) ?
C6B N1B C7B C8B . . . . -88.0(2) ?
C2B N1B C7B C8B . . . . 90.18(19) ?
C8B C7B C12B C11B . . . . 0.1(3) ?
N1B C7B C12B C11B . . . . -178.81(16) ?
C7B C12B C11B C10B . . . . 0.1(3) ?
C12B C11B C10B C9B . . . . -0.1(3) ?
C11B C10B C9B C8B . . . . -0.1(3) ?
C10B C9B C8B O1B . . . . -179.90(17) ?
C10B C9B C8B C7B . . . . 0.3(3) ?
C12B C7B C8B O1B . . . . 179.85(16) ?
N1B C7B C8B O1B . . . . -1.2(2) ?
C12B C7B C8B C9B . . . . -0.4(3) ?
N1B C7B C8B C9B . . . . 178.60(15) ?
C9B C8B O1B C20B . . . . -0.2(3) ?
C7B C8B O1B C20B . . . . 179.52(16) ?

_cod_database_fobs_code 2021998
