#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:55:13 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286135 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568243.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_1568243
loop_
_publ_author_name
'Aliyeva, Vusala A.'
'Gurbanov, Atash V.'
'Mahmoud, Abdallah G.'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Mahmudov, Kamran T.'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Chalcogen bonding in copper(II)-mediated synthesis.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              77
_journal_page_last               95
_journal_paper_doi               10.1039/d2fd00160h
_journal_volume                  244
_journal_year                    2023
_chemical_formula_moiety         'C38 H32 Br2 Cu2 N2 O4 Se2, 2(C3 H7 N O)'
_chemical_formula_sum            'C44 H46 Br2 Cu2 N4 O6 Se2'
_chemical_formula_weight         1171.67
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-01-05 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                83.249(3)
_cell_angle_beta                 81.394(3)
_cell_angle_gamma                81.805(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2849(5)
_cell_length_b                   11.2981(9)
_cell_length_c                   12.3104(9)
_cell_measurement_reflns_used    8975
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.36
_cell_volume                     1122.23(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29688
_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         26.432
_diffrn_reflns_theta_min         2.360
_exptl_absorpt_coefficient_mu    4.401
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       plate
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0313
_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)+(0.0371P)²+2.1466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3798
_reflns_number_total             4608
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2fd00160h2.cif
_cod_data_source_block           a2cu_a
_cod_depositor_comments
'Adding full bibliography for 1568240--1568243.cif.'
_cod_database_code               1568243
_shelx_shelxl_version_number     2019/1
_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   0.333
_shelx_estimated_absorpt_t_max   0.539
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
Cu1 Cu 0.92655(5) 0.47190(4) 0.12168(3) 0.01979(11) Uani 1 1 d . . . . .
Br1 Br 0.69567(4) 0.34284(3) 0.07347(3) 0.02870(10) Uani 1 1 d . . . . .
Se1 Se 0.70412(4) 0.64142(3) -0.04481(3) 0.02015(9) Uani 1 1 d . . . . .
O1 O 1.0292(3) 0.3671(2) 0.22773(19) 0.0252(5) Uani 1 1 d . . . . .
O2 O 0.8977(3) 0.5956(2) -0.00638(18) 0.0206(5) Uani 1 1 d . . . . .
O3 O 0.4732(6) 0.2337(5) 0.5503(4) 0.0988(17) Uani 1 1 d . . . . .
N1 N 0.7856(3) 0.5661(3) 0.2277(2) 0.0209(6) Uani 1 1 d . . . . .
N2 N 0.6715(5) 0.1273(3) 0.4436(3) 0.0461(9) Uani 1 1 d . . . . .
C1 C 0.9879(4) 0.3604(3) 0.3347(3) 0.0232(7) Uani 1 1 d . . . . .
C2 C 0.8608(4) 0.4363(3) 0.3905(3) 0.0200(7) Uani 1 1 d . . . . .
C3 C 0.8276(4) 0.4192(3) 0.5104(3) 0.0231(7) Uani 1 1 d . . . . .
C4 C 0.7025(5) 0.4900(3) 0.5737(3) 0.0282(8) Uani 1 1 d . . . . .
H4A H 0.630734 0.549403 0.537018 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6820(5) 0.4752(4) 0.6873(3) 0.0334(9) Uani 1 1 d . . . . .
H5A H 0.597838 0.525205 0.727638 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7841(5) 0.3871(4) 0.7443(3) 0.0336(9) Uani 1 1 d . . . . .
H6A H 0.770589 0.377846 0.822663 0.040 Uiso 1 1 calc R U . . .
C7 C 0.9017(5) 0.3156(4) 0.6857(3) 0.0301(8) Uani 1 1 d . . . . .
H7A H 0.969102 0.254697 0.724137 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9277(5) 0.3285(3) 0.5688(3) 0.0262(8) Uani 1 1 d . . . . .
C9 C 1.0563(5) 0.2555(4) 0.5091(3) 0.0326(9) Uani 1 1 d . . . . .
H9A H 1.124161 0.195548 0.548261 0.039 Uiso 1 1 calc R U . . .
C10 C 1.0842(5) 0.2695(3) 0.3976(3) 0.0308(8) Uani 1 1 d . . . . .
H10A H 1.169660 0.217924 0.360030 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7724(4) 0.5370(3) 0.3332(3) 0.0227(7) Uani 1 1 d . . . . .
H11A H 0.695546 0.588008 0.377632 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6908(5) 0.6788(3) 0.1876(3) 0.0265(8) Uani 1 1 d . . . . .
H12A H 0.767764 0.736484 0.153769 0.032 Uiso 1 1 calc R U . . .
H12B H 0.620392 0.714355 0.250875 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5837(4) 0.6595(3) 0.1035(3) 0.0243(7) Uani 1 1 d . . . . .
H13A H 0.496051 0.728528 0.098923 0.029 Uiso 1 1 calc R U . . .
H13B H 0.529869 0.586529 0.129400 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7230(4) 0.8108(3) -0.0844(3) 0.0250(7) Uani 1 1 d . . . . .
C15 C 0.5875(5) 0.8840(4) -0.1197(4) 0.0386(10) Uani 1 1 d . . . . .
H15A H 0.488258 0.852047 -0.122139 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6000(6) 1.0045(4) -0.1514(5) 0.0516(13) Uani 1 1 d . . . . .
H16A H 0.508964 1.055917 -0.176386 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7432(6) 1.0495(4) -0.1467(5) 0.0540(13) Uani 1 1 d . . . . .
H17A H 0.750585 1.132454 -0.167630 0.065 Uiso 1 1 calc R U . . .
C18 C 0.8775(6) 0.9758(4) -0.1117(4) 0.0492(12) Uani 1 1 d . . . . .
H18A H 0.976296 1.008194 -0.108871 0.059 Uiso 1 1 calc R U . . .
C19 C 0.8683(5) 0.8536(4) -0.0804(4) 0.0365(9) Uani 1 1 d . . . . .
H19A H 0.960184 0.801791 -0.057115 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5583(8) 0.2158(5) 0.4559(6) 0.0737(18) Uani 1 1 d . . . . .
H20A H 0.536082 0.270219 0.393448 0.088 Uiso 1 1 calc R U . . .
C21 C 0.7149(9) 0.0473(7) 0.5388(5) 0.085(2) Uani 1 1 d . . . . .
H21A H 0.656104 0.079472 0.606363 0.127 Uiso 1 1 calc R U . . .
H21B H 0.833803 0.040821 0.540321 0.127 Uiso 1 1 calc R U . . .
H21C H 0.684204 -0.032341 0.534051 0.127 Uiso 1 1 calc R U . . .
C22 C 0.7688(9) 0.1001(6) 0.3394(5) 0.0746(18) Uani 1 1 d . . . . .
H22A H 0.749962 0.167981 0.283409 0.112 Uiso 1 1 calc R U . . .
H22B H 0.736441 0.028018 0.315813 0.112 Uiso 1 1 calc R U . . .
H22C H 0.885710 0.086011 0.348413 0.112 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 N1 94.82(11) . . ?
O1 Cu1 O2 160.01(10) . . ?
N1 Cu1 O2 94.67(11) . . ?
O1 Cu1 O2 87.96(10) . 2_765 ?
N1 Cu1 O2 167.35(11) . 2_765 ?
O2 Cu1 O2 79.15(10) . 2_765 ?
O1 Cu1 Br1 102.62(8) . . ?
N1 Cu1 Br1 97.73(9) . . ?
O2 Cu1 Br1 93.47(7) . . ?
O2 Cu1 Br1 93.68(7) 2_765 . ?
O2 Se1 C14 98.82(14) . . ?
O2 Se1 C13 97.68(13) . . ?
C14 Se1 C13 96.16(15) . . ?
C1 O1 Cu1 127.0(2) . . ?
Se1 O2 Cu1 120.14(12) . . ?
Se1 O2 Cu1 117.08(12) . 2_765 ?
Cu1 O2 Cu1 100.85(10) . 2_765 ?
C11 N1 C12 117.8(3) . . ?
C11 N1 Cu1 123.4(2) . . ?
C12 N1 Cu1 118.7(2) . . ?
C20 N2 C22 124.9(6) . . ?
C20 N2 C21 120.0(5) . . ?
C22 N2 C21 115.0(5) . . ?
O1 C1 C2 125.0(3) . . ?
O1 C1 C10 115.9(3) . . ?
C2 C1 C10 119.1(3) . . ?
C1 C2 C11 121.6(3) . . ?
C1 C2 C3 119.4(3) . . ?
C11 C2 C3 118.7(3) . . ?
C4 C3 C8 117.2(3) . . ?
C4 C3 C2 123.6(3) . . ?
C8 C3 C2 119.2(3) . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C6 C7 C8 122.1(4) . . ?
C6 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 C3 119.5(3) . . ?
C9 C8 C3 119.4(3) . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C1 121.6(4) . . ?
C9 C10 H10A 119.2 . . ?
C1 C10 H10A 119.2 . . ?
N1 C11 C2 127.3(3) . . ?
N1 C11 H11A 116.4 . . ?
C2 C11 H11A 116.4 . . ?
N1 C12 C13 112.1(3) . . ?
N1 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 Se1 113.9(2) . . ?
C12 C13 H13A 108.8 . . ?
Se1 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
Se1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C19 C14 C15 122.2(4) . . ?
C19 C14 Se1 119.9(3) . . ?
C15 C14 Se1 117.8(3) . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C14 C19 C18 118.0(4) . . ?
C14 C19 H19A 121.0 . . ?
C18 C19 H19A 121.0 . . ?
N2 C20 O3 122.1(6) . . ?
N2 C20 H20A 118.9 . . ?
O3 C20 H20A 118.9 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Cu1 O1 1.874(2) . ?
Cu1 N1 1.928(3) . ?
Cu1 O2 1.999(2) . ?
Cu1 O2 2.009(2) 2_765 ?
Cu1 Br1 2.7341(6) . ?
Se1 O2 1.731(2) . ?
Se1 C14 1.941(4) . ?
Se1 C13 1.963(3) . ?
O1 C1 1.306(4) . ?
O3 C20 1.287(8) . ?
N1 C11 1.294(4) . ?
N1 C12 1.471(4) . ?
N2 C20 1.276(7) . ?
N2 C22 1.450(7) . ?
N2 C21 1.451(7) . ?
C1 C2 1.407(5) . ?
C1 C10 1.434(5) . ?
C2 C11 1.435(5) . ?
C2 C3 1.456(4) . ?
C3 C4 1.411(5) . ?
C3 C8 1.420(5) . ?
C4 C5 1.376(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.404(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.350(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.416(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.419(5) . ?
C9 C10 1.352(5) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.513(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.369(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.386(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.368(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.383(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.399(6) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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
N1 Cu1 O1 C1 8.6(3) . . . . ?
O2 Cu1 O1 C1 126.7(3) . . . . ?
O2 Cu1 O1 C1 176.3(3) 2_765 . . . ?
Br1 Cu1 O1 C1 -90.4(3) . . . . ?
C14 Se1 O2 Cu1 142.16(15) . . . . ?
C13 Se1 O2 Cu1 44.67(17) . . . . ?
C14 Se1 O2 Cu1 -95.06(15) . . . 2_765 ?
C13 Se1 O2 Cu1 167.45(15) . . . 2_765 ?
Cu1 O1 C1 C2 -3.2(5) . . . . ?
Cu1 O1 C1 C10 178.2(3) . . . . ?
O1 C1 C2 C11 -5.5(6) . . . . ?
C10 C1 C2 C11 173.0(3) . . . . ?
O1 C1 C2 C3 -179.9(3) . . . . ?
C10 C1 C2 C3 -1.4(5) . . . . ?
C1 C2 C3 C4 -179.6(3) . . . . ?
C11 C2 C3 C4 5.8(5) . . . . ?
C1 C2 C3 C8 2.0(5) . . . . ?
C11 C2 C3 C8 -172.6(3) . . . . ?
C8 C3 C4 C5 2.4(5) . . . . ?
C2 C3 C4 C5 -176.1(4) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C5 C6 C7 C8 1.4(6) . . . . ?
C6 C7 C8 C9 177.5(4) . . . . ?
C6 C7 C8 C3 0.0(6) . . . . ?
C4 C3 C8 C7 -1.9(5) . . . . ?
C2 C3 C8 C7 176.7(3) . . . . ?
C4 C3 C8 C9 -179.4(3) . . . . ?
C2 C3 C8 C9 -0.9(5) . . . . ?
C7 C8 C9 C10 -178.3(4) . . . . ?
C3 C8 C9 C10 -0.8(6) . . . . ?
C8 C9 C10 C1 1.4(6) . . . . ?
O1 C1 C10 C9 178.3(4) . . . . ?
C2 C1 C10 C9 -0.3(6) . . . . ?
C12 N1 C11 C2 -175.7(3) . . . . ?
Cu1 N1 C11 C2 2.8(5) . . . . ?
C1 C2 C11 N1 5.6(6) . . . . ?
C3 C2 C11 N1 -180.0(3) . . . . ?
C11 N1 C12 C13 -125.6(3) . . . . ?
Cu1 N1 C12 C13 55.9(4) . . . . ?
N1 C12 C13 Se1 -78.2(3) . . . . ?
C19 C14 C15 C16 -0.4(7) . . . . ?
Se1 C14 C15 C16 -178.2(4) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C16 C17 C18 C19 -0.1(8) . . . . ?
C15 C14 C19 C18 1.0(6) . . . . ?
Se1 C14 C19 C18 178.8(3) . . . . ?
C17 C18 C19 C14 -0.8(7) . . . . ?
C22 N2 C20 O3 178.3(6) . . . . ?
C21 N2 C20 O3 -3.9(9) . . . . ?
