#------------------------------------------------------------------------------
#$Date: 2025-01-11 10:06:07 +0200 (Sat, 11 Jan 2025) $
#$Revision: 297289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062063.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_7062063
loop_
_publ_author_name
'Peglow, Thiago J.'
'Martins, Carolina C.'
'da Motta, Ketlyn P.'
'Luchese, Cristiane'
'Wilhelm, Ethel A.'
'Stieler, Rafael'
'Schneider, Paulo H.'
_publ_section_title
;
 Synthesis and biological evaluation of 5-chalcogenyl-benzo[h]quinolines
 via photocyclization of arylethynylpyridine derivatives
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23030
_journal_page_last               23038
_journal_paper_doi               10.1039/D2NJ04370J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C25 H17 N Se'
_chemical_formula_sum            'C25 H17 N Se'
_chemical_formula_weight         410.35
_chemical_name_systematic
;
 C25  H17  N1  Se1
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_block_doi                 10.5517/ccdc.csd.cc2cm3w0
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2022-06-14T12:01:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-07-27 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                103.3300(10)
_cell_angle_beta                 94.4280(10)
_cell_angle_gamma                94.8130(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0656(2)
_cell_length_b                   10.1363(2)
_cell_length_c                   19.2948(4)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      78.54
_cell_measurement_theta_min      2.37
_cell_measurement_wavelength     1.54178
_cell_volume                     1899.33(7)
_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      299(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            102315
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.515
_diffrn_reflns_theta_min         2.365
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0318
_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)+(0.0457P)²+0.6722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0
_reflns_number_gt                7195
_reflns_number_total             8194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04370j2.cif
_cod_data_source_block           RSTH29
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7062063.cif.

2025-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C50 H34 N2 Se2'
_cod_original_formula_weight         820.71
_cod_original_formula_moiety         'C50 H34 N2 Se2'
_cod_original_formula_units_Z            2
_cod_database_code               7062063
_shelx_estimated_absorpt_t_min   0.267
_shelx_estimated_absorpt_t_max   0.655
loop_
_symmetry_equiv_pos_as_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
C1 C 0.94124(17) 0.62951(17) 0.33844(9) 0.0414(3) Uani 1 1 d . . . . .
C2 C 0.8488(2) 0.6294(2) 0.28143(11) 0.0546(4) Uani 1 1 d . . . . .
H2 H 0.7617 0.5888 0.2789 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8884(3) 0.6907(3) 0.22839(13) 0.0812(7) Uani 1 1 d . . . . .
H3 H 0.8267 0.693 0.1903 0.097 Uiso 1 1 calc R U . . .
C4 C 1.0174(3) 0.7481(4) 0.23121(16) 0.1063(11) Uani 1 1 d . . . . .
H4 H 1.0427 0.789 0.1951 0.128 Uiso 1 1 calc R U . . .
C5 C 1.1095(3) 0.7455(3) 0.28719(15) 0.0846(8) Uani 1 1 d . . . . .
H5 H 1.1975 0.7829 0.2885 0.102 Uiso 1 1 calc R U . . .
C6 C 1.07133(19) 0.6877(2) 0.34117(11) 0.0528(4) Uani 1 1 d . . . . .
H6 H 1.133 0.6876 0.3796 0.063 Uiso 1 1 calc R U . . .
C7 C 0.71417(16) 0.50945(17) 0.40486(9) 0.0399(3) Uani 1 1 d . . . . .
C8 C 0.63036(17) 0.62010(17) 0.41091(9) 0.0409(3) Uani 1 1 d . . . . .
C9 C 0.6808(2) 0.75731(19) 0.41903(11) 0.0525(4) Uani 1 1 d . . . . .
H9 H 0.7726 0.7816 0.4225 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5938(2) 0.8543(2) 0.42176(14) 0.0641(5) Uani 1 1 d . . . . .
H10 H 0.6255 0.9452 0.4266 0.077 Uiso 1 1 calc R U . . .
C11 C 0.4580(2) 0.8153(2) 0.41713(14) 0.0649(6) Uani 1 1 d . . . . .
H11 H 0.3999 0.8823 0.4184 0.078 Uiso 1 1 calc R U . . .
C12 C 0.49081(17) 0.59128(17) 0.40788(9) 0.0407(3) Uani 1 1 d . . . . .
C13 C 0.43239(16) 0.45307(17) 0.40188(8) 0.0392(3) Uani 1 1 d . . . . .
C14 C 0.51696(16) 0.34796(16) 0.39707(8) 0.0385(3) Uani 1 1 d . . . . .
C15 C 0.66087(16) 0.37830(16) 0.39783(8) 0.0386(3) Uani 1 1 d . . . . .
C16 C 0.29349(18) 0.4216(2) 0.40086(10) 0.0491(4) Uani 1 1 d . . . . .
H16 H 0.2375 0.4908 0.4039 0.059 Uiso 1 1 calc R U . . .
C17 C 0.23922(19) 0.2908(2) 0.39552(11) 0.0546(5) Uani 1 1 d . . . . .
H17 H 0.1472 0.2716 0.3953 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3221(2) 0.1871(2) 0.39040(12) 0.0559(5) Uani 1 1 d . . . . .
H18 H 0.285 0.0982 0.3865 0.067 Uiso 1 1 calc R U . . .
C19 C 0.45787(19) 0.21400(19) 0.39098(11) 0.0487(4) Uani 1 1 d . . . . .
H19 H 0.5118 0.1431 0.3873 0.058 Uiso 1 1 calc R U . . .
C20 C 0.74720(16) 0.26365(17) 0.39177(9) 0.0409(3) Uani 1 1 d . . . . .
C21 C 0.7986(2) 0.2276(2) 0.45231(11) 0.0515(4) Uani 1 1 d . . . . .
H21 H 0.779 0.2745 0.4971 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8793(2) 0.1222(2) 0.44704(14) 0.0642(5) Uani 1 1 d . . . . .
H22 H 0.9147 0.0998 0.4883 0.077 Uiso 1 1 calc R U . . .
C23 C 0.9073(2) 0.0506(2) 0.38122(15) 0.0639(6) Uani 1 1 d . . . . .
H23 H 0.9608 -0.0207 0.3777 0.077 Uiso 1 1 calc R U . . .
C24 C 0.8560(2) 0.0848(2) 0.32087(14) 0.0686(6) Uani 1 1 d . . . . .
H24 H 0.8748 0.0365 0.2762 0.082 Uiso 1 1 calc R U . . .
C25 C 0.7763(2) 0.1908(2) 0.32568(11) 0.0603(5) Uani 1 1 d . . . . .
H25 H 0.742 0.2132 0.2842 0.072 Uiso 1 1 calc R U . . .
C26 C 0.6067(2) 0.4100(2) 0.10108(11) 0.0535(4) Uani 1 1 d . . . . .
C27 C 0.5517(3) 0.5329(2) 0.11206(15) 0.0709(6) Uani 1 1 d . . . . .
H27 H 0.5686 0.5916 0.0824 0.085 Uiso 1 1 calc R U . . .
C28 C 0.4722(3) 0.5679(3) 0.16676(17) 0.0846(8) Uani 1 1 d . . . . .
H28 H 0.4349 0.6503 0.1737 0.101 Uiso 1 1 calc R U . . .
C29 C 0.4469(3) 0.4827(3) 0.21150(15) 0.0825(8) Uani 1 1 d . . . . .
H29 H 0.3934 0.5075 0.2486 0.099 Uiso 1 1 calc R U . . .
C30 C 0.5018(2) 0.3597(3) 0.20078(13) 0.0705(6) Uani 1 1 d . . . . .
H30 H 0.4852 0.3015 0.2307 0.085 Uiso 1 1 calc R U . . .
C31 C 0.5814(2) 0.3232(2) 0.14545(11) 0.0581(5) Uani 1 1 d . . . . .
H31 H 0.6179 0.2404 0.1381 0.07 Uiso 1 1 calc R U . . .
C32 C 0.77720(19) 0.20266(19) 0.03423(10) 0.0485(4) Uani 1 1 d . . . . .
C33 C 0.87436(19) 0.2077(2) 0.09389(10) 0.0526(4) Uani 1 1 d . . . . .
C34 C 0.9235(2) 0.3285(3) 0.14517(13) 0.0722(7) Uani 1 1 d . . . . .
H34 H 0.8926 0.411 0.142 0.087 Uiso 1 1 calc R U . . .
C35 C 1.0168(3) 0.3239(3) 0.19957(13) 0.0836(8) Uani 1 1 d . . . . .
H35 H 1.0506 0.4029 0.2335 0.1 Uiso 1 1 calc R U . . .
C36 C 1.0602(2) 0.1999(3) 0.20340(12) 0.0768(7) Uani 1 1 d . . . . .
H36 H 1.1236 0.1983 0.2408 0.092 Uiso 1 1 calc R U . . .
C37 C 0.92574(18) 0.0870(2) 0.10230(9) 0.0491(4) Uani 1 1 d . . . . .
C38 C 0.88142(17) -0.0402(2) 0.05100(9) 0.0452(4) Uani 1 1 d . . . . .
C39 C 0.78799(16) -0.04102(19) -0.00748(9) 0.0427(4) Uani 1 1 d . . . . .
C40 C 0.74250(19) -0.1673(2) -0.05504(11) 0.0512(4) Uani 1 1 d . . . . .
H40 H 0.6806 -0.1701 -0.0938 0.061 Uiso 1 1 calc R U . . .
C41 C 0.7877(2) -0.2859(2) -0.04521(13) 0.0634(5) Uani 1 1 d . . . . .
H41 H 0.7549 -0.3684 -0.0767 0.076 Uiso 1 1 calc R U . . .
C42 C 0.8822(2) -0.2838(2) 0.01138(14) 0.0673(6) Uani 1 1 d . . . . .
H42 H 0.9139 -0.3645 0.0173 0.081 Uiso 1 1 calc R U . . .
C43 C 0.9287(2) -0.1632(2) 0.05841(12) 0.0582(5) Uani 1 1 d . . . . .
H43 H 0.9927 -0.1625 0.096 0.07 Uiso 1 1 calc R U . . .
C44 C 0.73709(17) 0.08438(19) -0.01613(9) 0.0437(4) Uani 1 1 d . . . . .
C45 C 0.64177(17) 0.07908(18) -0.08045(10) 0.0443(4) Uani 1 1 d . . . . .
C46 C 0.50749(19) 0.0949(2) -0.07464(12) 0.0576(5) Uani 1 1 d . . . . .
H46 H 0.4754 0.1114 -0.0298 0.069 Uiso 1 1 calc R U . . .
C47 C 0.4207(2) 0.0863(3) -0.13527(14) 0.0705(6) Uani 1 1 d . . . . .
H47 H 0.3306 0.0967 -0.1308 0.085 Uiso 1 1 calc R U . . .
C48 C 0.4663(2) 0.0626(3) -0.20183(13) 0.0691(6) Uani 1 1 d . . . . .
H48 H 0.4075 0.057 -0.2423 0.083 Uiso 1 1 calc R U . . .
C49 C 0.5995(2) 0.0472(2) -0.20818(11) 0.0646(5) Uani 1 1 d . . . . .
H49 H 0.6312 0.032 -0.2531 0.077 Uiso 1 1 calc R U . . .
C50 C 0.6868(2) 0.0543(2) -0.14794(10) 0.0540(4) Uani 1 1 d . . . . .
H50 H 0.7765 0.0424 -0.1528 0.065 Uiso 1 1 calc R U . . .
N1 N 0.40543(16) 0.68891(17) 0.41097(10) 0.0543(4) Uani 1 1 d . . . . .
N2 N 1.01727(18) 0.0834(2) 0.15720(9) 0.0632(5) Uani 1 1 d . . . . .
Se1 Se 0.90616(2) 0.54741(2) 0.41612(2) 0.05257(7) Uani 1 1 d . . . . .
Se2 Se 0.71246(3) 0.36979(2) 0.02163(2) 0.06481(8) 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 0.0181 0.0091 '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'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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
C6 C1 C2 120.31(18) . . ?
C6 C1 Se1 114.76(13) . . ?
C2 C1 Se1 124.90(14) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H6 120 . . ?
C1 C6 H6 120 . . ?
C15 C7 C8 121.48(15) . . ?
C15 C7 Se1 118.13(12) . . ?
C8 C7 Se1 120.11(12) . . ?
C12 C8 C9 117.16(16) . . ?
C12 C8 C7 119.25(15) . . ?
C9 C8 C7 123.58(16) . . ?
C10 C9 C8 119.53(18) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 118.91(19) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N1 C11 C10 124.12(19) . . ?
N1 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
N1 C12 C8 122.68(16) . . ?
N1 C12 C13 117.21(15) . . ?
C8 C12 C13 120.11(15) . . ?
C16 C13 C14 119.35(16) . . ?
C16 C13 C12 121.48(16) . . ?
C14 C13 C12 119.17(15) . . ?
C13 C14 C19 118.22(15) . . ?
C13 C14 C15 120.21(15) . . ?
C19 C14 C15 121.57(15) . . ?
C7 C15 C14 119.72(15) . . ?
C7 C15 C20 121.65(15) . . ?
C14 C15 C20 118.62(14) . . ?
C17 C16 C13 121.09(18) . . ?
C17 C16 H16 119.5 . . ?
C13 C16 H16 119.5 . . ?
C16 C17 C18 119.70(17) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.76(18) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C14 120.87(17) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C21 C20 C25 118.50(17) . . ?
C21 C20 C15 120.41(16) . . ?
C25 C20 C15 121.09(16) . . ?
C20 C21 C22 120.64(19) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.50(19) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.5(2) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C31 119.7(2) . . ?
C27 C26 Se2 116.25(18) . . ?
C31 C26 Se2 124.00(15) . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.9(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120 . . ?
C31 C30 H30 120 . . ?
C26 C31 C30 120.0(2) . . ?
C26 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C44 C32 C33 121.78(18) . . ?
C44 C32 Se2 119.24(14) . . ?
C33 C32 Se2 118.82(14) . . ?
C37 C33 C34 116.89(19) . . ?
C37 C33 C32 119.35(17) . . ?
C34 C33 C32 123.8(2) . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 118.9(2) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
N2 C36 C35 124.1(2) . . ?
N2 C36 H36 118 . . ?
C35 C36 H36 118 . . ?
N2 C37 C33 122.87(19) . . ?
N2 C37 C38 117.29(19) . . ?
C33 C37 C38 119.85(17) . . ?
C43 C38 C39 119.30(18) . . ?
C43 C38 C37 121.43(17) . . ?
C39 C38 C37 119.27(17) . . ?
C40 C39 C38 118.03(17) . . ?
C40 C39 C44 121.54(16) . . ?
C38 C39 C44 120.38(16) . . ?
C41 C40 C39 121.24(19) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
C42 C43 C38 121.1(2) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
C32 C44 C39 119.29(16) . . ?
C32 C44 C45 122.34(17) . . ?
C39 C44 C45 118.37(15) . . ?
C46 C45 C50 118.60(17) . . ?
C46 C45 C44 121.47(17) . . ?
C50 C45 C44 119.91(16) . . ?
C45 C46 C47 120.3(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.7(2) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 119.4(2) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C50 120.3(2) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 120.64(19) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
C11 N1 C12 117.58(17) . . ?
C36 N2 C37 117.5(2) . . ?
C1 Se1 C7 103.16(7) . . ?
C26 Se2 C32 100.40(8) . . ?
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
C1 C6 1.382(3) . ?
C1 C2 1.385(3) . ?
C1 Se1 1.9160(18) . ?
C2 C3 1.380(3) . ?
C2 H2 0.93 . ?
C3 C4 1.369(4) . ?
C3 H3 0.93 . ?
C4 C5 1.375(4) . ?
C4 H4 0.93 . ?
C5 C6 1.371(3) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C15 1.364(2) . ?
C7 C8 1.448(2) . ?
C7 Se1 1.9240(16) . ?
C8 C12 1.404(2) . ?
C8 C9 1.409(2) . ?
C9 C10 1.365(3) . ?
C9 H9 0.93 . ?
C10 C11 1.381(3) . ?
C10 H10 0.93 . ?
C11 N1 1.320(3) . ?
C11 H11 0.93 . ?
C12 N1 1.358(2) . ?
C12 C13 1.449(2) . ?
C13 C16 1.405(2) . ?
C13 C14 1.410(2) . ?
C14 C19 1.411(2) . ?
C14 C15 1.454(2) . ?
C15 C20 1.497(2) . ?
C16 C17 1.368(3) . ?
C16 H16 0.93 . ?
C17 C18 1.387(3) . ?
C17 H17 0.93 . ?
C18 C19 1.370(3) . ?
C18 H18 0.93 . ?
C19 H19 0.93 . ?
C20 C21 1.379(3) . ?
C20 C25 1.384(3) . ?
C21 C22 1.386(3) . ?
C21 H21 0.93 . ?
C22 C23 1.372(3) . ?
C22 H22 0.93 . ?
C23 C24 1.366(4) . ?
C23 H23 0.93 . ?
C24 C25 1.385(3) . ?
C24 H24 0.93 . ?
C25 H25 0.93 . ?
C26 C27 1.384(3) . ?
C26 C31 1.384(3) . ?
C26 Se2 1.920(2) . ?
C27 C28 1.373(4) . ?
C27 H27 0.93 . ?
C28 C29 1.378(4) . ?
C28 H28 0.93 . ?
C29 C30 1.385(4) . ?
C29 H29 0.93 . ?
C30 C31 1.385(3) . ?
C30 H30 0.93 . ?
C31 H31 0.93 . ?
C32 C44 1.366(3) . ?
C32 C33 1.440(3) . ?
C32 Se2 1.9246(19) . ?
C33 C37 1.406(3) . ?
C33 C34 1.410(3) . ?
C34 C35 1.365(4) . ?
C34 H34 0.93 . ?
C35 C36 1.380(4) . ?
C35 H35 0.93 . ?
C36 N2 1.321(3) . ?
C36 H36 0.93 . ?
C37 N2 1.358(2) . ?
C37 C38 1.445(3) . ?
C38 C43 1.405(3) . ?
C38 C39 1.410(2) . ?
C39 C40 1.409(3) . ?
C39 C44 1.449(3) . ?
C40 C41 1.368(3) . ?
C40 H40 0.93 . ?
C41 C42 1.387(3) . ?
C41 H41 0.93 . ?
C42 C43 1.365(3) . ?
C42 H42 0.93 . ?
C43 H43 0.93 . ?
C44 C45 1.497(2) . ?
C45 C46 1.385(3) . ?
C45 C50 1.387(3) . ?
C46 C47 1.386(3) . ?
C46 H46 0.93 . ?
C47 C48 1.373(4) . ?
C47 H47 0.93 . ?
C48 C49 1.374(3) . ?
C48 H48 0.93 . ?
C49 C50 1.386(3) . ?
C49 H49 0.93 . ?
C50 H50 0.93 . ?
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
C6 C1 C2 C3 -1.3(3) . . . . ?
Se1 C1 C2 C3 -178.95(19) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C4 C5 C6 C1 1.4(4) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
Se1 C1 C6 C5 177.8(2) . . . . ?
C15 C7 C8 C12 -1.4(2) . . . . ?
Se1 C7 C8 C12 -175.26(12) . . . . ?
C15 C7 C8 C9 179.30(17) . . . . ?
Se1 C7 C8 C9 5.5(2) . . . . ?
C12 C8 C9 C10 -1.6(3) . . . . ?
C7 C8 C9 C10 177.67(19) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 N1 0.8(4) . . . . ?
C9 C8 C12 N1 1.4(3) . . . . ?
C7 C8 C12 N1 -177.94(16) . . . . ?
C9 C8 C12 C13 -178.03(16) . . . . ?
C7 C8 C12 C13 2.7(2) . . . . ?
N1 C12 C13 C16 -1.3(2) . . . . ?
C8 C12 C13 C16 178.09(16) . . . . ?
N1 C12 C13 C14 178.75(15) . . . . ?
C8 C12 C13 C14 -1.8(2) . . . . ?
C16 C13 C14 C19 0.3(2) . . . . ?
C12 C13 C14 C19 -179.75(16) . . . . ?
C16 C13 C14 C15 179.82(16) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C8 C7 C15 C14 -0.6(2) . . . . ?
Se1 C7 C15 C14 173.30(12) . . . . ?
C8 C7 C15 C20 -179.81(15) . . . . ?
Se1 C7 C15 C20 -5.9(2) . . . . ?
C13 C14 C15 C7 1.5(2) . . . . ?
C19 C14 C15 C7 -179.04(16) . . . . ?
C13 C14 C15 C20 -179.31(15) . . . . ?
C19 C14 C15 C20 0.2(2) . . . . ?
C14 C13 C16 C17 0.2(3) . . . . ?
C12 C13 C16 C17 -179.69(18) . . . . ?
C13 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C14 0.2(3) . . . . ?
C13 C14 C19 C18 -0.6(3) . . . . ?
C15 C14 C19 C18 179.95(18) . . . . ?
C7 C15 C20 C21 89.7(2) . . . . ?
C14 C15 C20 C21 -89.5(2) . . . . ?
C7 C15 C20 C25 -90.9(2) . . . . ?
C14 C15 C20 C25 89.9(2) . . . . ?
C25 C20 C21 C22 1.0(3) . . . . ?
C15 C20 C21 C22 -179.56(18) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
C15 C20 C25 C24 -179.9(2) . . . . ?
C23 C24 C25 C20 -0.1(4) . . . . ?
C31 C26 C27 C28 -0.1(3) . . . . ?
Se2 C26 C27 C28 178.5(2) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C27 C26 C31 C30 -0.3(3) . . . . ?
Se2 C26 C31 C30 -178.79(16) . . . . ?
C29 C30 C31 C26 0.3(3) . . . . ?
C44 C32 C33 C37 -2.5(3) . . . . ?
Se2 C32 C33 C37 -177.89(14) . . . . ?
C44 C32 C33 C34 176.8(2) . . . . ?
Se2 C32 C33 C34 1.4(3) . . . . ?
C37 C33 C34 C35 0.1(3) . . . . ?
C32 C33 C34 C35 -179.3(2) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C34 C35 C36 N2 0.2(4) . . . . ?
C34 C33 C37 N2 0.8(3) . . . . ?
C32 C33 C37 N2 -179.83(17) . . . . ?
C34 C33 C37 C38 -178.97(18) . . . . ?
C32 C33 C37 C38 0.4(3) . . . . ?
N2 C37 C38 C43 1.4(3) . . . . ?
C33 C37 C38 C43 -178.82(17) . . . . ?
N2 C37 C38 C39 -179.05(16) . . . . ?
C33 C37 C38 C39 0.7(3) . . . . ?
C43 C38 C39 C40 2.1(2) . . . . ?
C37 C38 C39 C40 -177.49(16) . . . . ?
C43 C38 C39 C44 179.66(16) . . . . ?
C37 C38 C39 C44 0.1(2) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C44 C39 C40 C41 -177.83(18) . . . . ?
C39 C40 C41 C42 -1.4(3) . . . . ?
C40 C41 C42 C43 1.2(4) . . . . ?
C41 C42 C43 C38 0.6(3) . . . . ?
C39 C38 C43 C42 -2.3(3) . . . . ?
C37 C38 C43 C42 177.28(19) . . . . ?
C33 C32 C44 C39 3.3(3) . . . . ?
Se2 C32 C44 C39 178.70(12) . . . . ?
C33 C32 C44 C45 -176.68(16) . . . . ?
Se2 C32 C44 C45 -1.3(2) . . . . ?
C40 C39 C44 C32 175.36(17) . . . . ?
C38 C39 C44 C32 -2.1(2) . . . . ?
C40 C39 C44 C45 -4.6(2) . . . . ?
C38 C39 C44 C45 177.89(15) . . . . ?
C32 C44 C45 C46 -70.9(3) . . . . ?
C39 C44 C45 C46 109.1(2) . . . . ?
C32 C44 C45 C50 110.8(2) . . . . ?
C39 C44 C45 C50 -69.3(2) . . . . ?
C50 C45 C46 C47 -0.1(3) . . . . ?
C44 C45 C46 C47 -178.5(2) . . . . ?
C45 C46 C47 C48 -0.3(4) . . . . ?
C46 C47 C48 C49 0.0(4) . . . . ?
C47 C48 C49 C50 0.6(4) . . . . ?
C48 C49 C50 C45 -1.0(4) . . . . ?
C46 C45 C50 C49 0.8(3) . . . . ?
C44 C45 C50 C49 179.11(19) . . . . ?
C10 C11 N1 C12 -1.1(4) . . . . ?
C8 C12 N1 C11 -0.1(3) . . . . ?
C13 C12 N1 C11 179.37(19) . . . . ?
C35 C36 N2 C37 0.7(4) . . . . ?
C33 C37 N2 C36 -1.2(3) . . . . ?
C38 C37 N2 C36 178.62(19) . . . . ?
