#------------------------------------------------------------------------------
#$Date: 2023-08-23 04:16:27 +0300 (Wed, 23 Aug 2023) $
#$Revision: 285844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247236.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_7247236
loop_
_publ_author_name
'Alazemi, Abdulrahman M.'
'Dawood, Kamal M.'
'Al-Matar, Hamad M.'
'Tohamy, Wael M.'
_publ_section_title
;
 Microwave-assisted chemoselective synthesis and photophysical properties
 of 2-arylazo-biphenyl-4-carboxamides from hydrazonals
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              25054
_journal_page_last               25068
_journal_paper_doi               10.1039/D3RA04558G
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C34 H33 Br Cl N5 O2'
_chemical_formula_weight         659.01
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                92.688(7)
_cell_angle_beta                 97.266(7)
_cell_angle_gamma                94.691(7)
_cell_formula_units_Z            2
_cell_length_a                   8.4153(18)
_cell_length_b                   12.608(3)
_cell_length_c                   14.891(3)
_cell_measurement_reflns_used    6213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      3.04
_cell_volume                     1559.4(6)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_unetI/netI     0.1308
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5424
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.987
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         3.036
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0597
_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)+(0.0868P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2167
_reflns_number_total             5424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra04558g2.cif
_cod_data_source_block           shelxl
_cod_database_code               7247236
_shelx_shelxl_version_number     2017/1
_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   0.761
_shelx_estimated_absorpt_t_max   0.931
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
Br1 Br 1.25174(13) 0.34979(8) 0.97986(5) 0.1378(5) Uani 1 1 d . . . . .
Cl1 Cl 1.3187(2) 1.07322(14) 1.00642(11) 0.0929(6) Uani 1 1 d . . . . .
O1 O 0.6449(6) 0.6578(4) 0.3962(3) 0.0957(15) Uani 1 1 d . . . . .
O2 O 0.7021(5) 0.9860(4) 0.4591(3) 0.0710(12) Uani 1 1 d D . . . .
H2 H 0.708(15) 1.0515(9) 0.463(8) 0.26(6) Uiso 1 1 d D . . . .
N1 N 0.5615(5) 0.8180(4) 0.3603(3) 0.0607(13) Uani 1 1 d . . . . .
H1 H 0.574650 0.884511 0.377652 0.073 Uiso 1 1 calc R U . . .
N2 N 0.9796(5) 0.7166(4) 0.7040(3) 0.0581(12) Uani 1 1 d . . . . .
N3 N 0.9578(6) 0.6170(4) 0.6855(3) 0.0683(14) Uani 1 1 d . . . . .
N4 N 0.2921(6) 0.7967(4) 0.5396(3) 0.0646(13) Uani 1 1 d . . . . .
N5 N 0.4072(6) 0.6548(4) 0.6090(3) 0.0669(14) Uani 1 1 d . . . . .
C1 C 0.4514(7) 0.7917(5) 0.2801(4) 0.0566(15) Uani 1 1 d . . . . .
C2 C 0.3521(7) 0.8655(5) 0.2502(4) 0.0740(18) Uani 1 1 d . . . . .
H2A H 0.356472 0.930563 0.282831 0.089 Uiso 1 1 calc R U . . .
C3 C 0.2452(9) 0.8459(6) 0.1726(5) 0.097(2) Uani 1 1 d . . . . .
H3 H 0.177878 0.897611 0.153444 0.117 Uiso 1 1 calc R U . . .
C4 C 0.2366(11) 0.7519(7) 0.1234(5) 0.116(3) Uani 1 1 d . . . . .
H4 H 0.165723 0.739044 0.070112 0.139 Uiso 1 1 calc R U . . .
C5 C 0.3344(11) 0.6767(7) 0.1540(5) 0.128(3) Uani 1 1 d . . . . .
H5 H 0.327590 0.611105 0.121725 0.154 Uiso 1 1 calc R U . . .
C6 C 0.4435(8) 0.6955(5) 0.2317(4) 0.089(2) Uani 1 1 d . . . . .
H6 H 0.510756 0.643817 0.251008 0.107 Uiso 1 1 calc R U . . .
C7 C 0.6475(7) 0.7541(5) 0.4125(4) 0.0608(16) Uani 1 1 d . . . . .
C8 C 0.7463(6) 0.8087(4) 0.4946(3) 0.0526(14) Uani 1 1 d . . . . .
C9 C 0.8176(7) 0.7437(5) 0.5565(4) 0.0600(15) Uani 1 1 d . . . . .
H9 H 0.804615 0.670506 0.542745 0.072 Uiso 1 1 calc R U . . .
C10 C 0.9089(6) 0.7810(4) 0.6393(3) 0.0523(14) Uani 1 1 d . . . . .
C11 C 0.9311(7) 0.8932(5) 0.6583(3) 0.0565(15) Uani 1 1 d . . . . .
C12 C 0.8636(7) 0.9587(5) 0.5958(3) 0.0587(15) Uani 1 1 d . . . . .
H12 H 0.881677 1.031963 0.608368 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7683(7) 0.9216(5) 0.5136(4) 0.0603(16) Uani 1 1 d . . . . .
C14 C 1.0261(7) 0.5587(5) 0.7576(4) 0.0621(16) Uani 1 1 d . . . . .
C15 C 1.0641(9) 0.4573(6) 0.7356(5) 0.099(2) Uani 1 1 d . . . . .
H15 H 1.045841 0.430653 0.675590 0.119 Uiso 1 1 calc R U . . .
C16 C 1.1300(10) 0.3944(6) 0.8031(5) 0.110(3) Uani 1 1 d . . . . .
H16 H 1.152513 0.325292 0.788155 0.132 Uiso 1 1 calc R U . . .
C17 C 1.1609(9) 0.4341(6) 0.8901(4) 0.089(2) Uani 1 1 d . . . . .
C18 C 1.1284(10) 0.5351(7) 0.9118(4) 0.105(3) Uani 1 1 d . . . . .
H18 H 1.150746 0.562299 0.971621 0.126 Uiso 1 1 calc R U . . .
C19 C 1.0619(9) 0.5981(6) 0.8452(4) 0.090(2) Uani 1 1 d . . . . .
H19 H 1.041687 0.667599 0.860629 0.107 Uiso 1 1 calc R U . . .
C20 C 1.0238(7) 0.9398(5) 0.7453(3) 0.0545(14) Uani 1 1 d . . . . .
C21 C 0.9962(7) 0.9012(5) 0.8283(4) 0.0647(16) Uani 1 1 d . . . . .
H21 H 0.915598 0.846434 0.829515 0.078 Uiso 1 1 calc R U . . .
C22 C 1.0843(8) 0.9413(5) 0.9089(4) 0.0653(17) Uani 1 1 d . . . . .
H22 H 1.064430 0.913970 0.963768 0.078 Uiso 1 1 calc R U . . .
C23 C 1.2029(8) 1.0232(5) 0.9061(4) 0.0679(17) Uani 1 1 d . . . . .
C24 C 1.2287(7) 1.0661(5) 0.8264(4) 0.0667(16) Uani 1 1 d . . . . .
H24 H 1.305889 1.123150 0.825862 0.080 Uiso 1 1 calc R U . . .
C25 C 1.1394(7) 1.0241(5) 0.7457(4) 0.0650(16) Uani 1 1 d . . . . .
H25 H 1.157769 1.053309 0.691303 0.078 Uiso 1 1 calc R U . . .
C26 C 0.3886(7) 0.7568(5) 0.6045(4) 0.0629(16) Uani 1 1 d . . . . .
C27 C 0.2016(8) 0.7284(5) 0.4648(4) 0.0768(18) Uani 1 1 d . U . . .
H27A H 0.258038 0.731424 0.411915 0.092 Uiso 1 1 calc R U . . .
H27B H 0.096455 0.753742 0.448893 0.092 Uiso 1 1 calc R U . . .
C28 C 0.1828(11) 0.6168(6) 0.4919(5) 0.117(2) Uani 1 1 d . U . . .
H28A H 0.096773 0.610700 0.529527 0.140 Uiso 1 1 calc R U . . .
H28B H 0.149240 0.570717 0.437696 0.140 Uiso 1 1 calc R U . . .
C29 C 0.3199(9) 0.5783(5) 0.5393(5) 0.090(2) Uani 1 1 d . U . . .
H29A H 0.391965 0.559682 0.496295 0.108 Uiso 1 1 calc R U . . .
H29B H 0.287219 0.513820 0.567716 0.108 Uiso 1 1 calc R U . . .
C30 C 0.5238(7) 0.6127(5) 0.6785(4) 0.0744(18) Uani 1 1 d . . . . .
H30A H 0.627776 0.652147 0.678957 0.089 Uiso 1 1 calc R U . . .
H30B H 0.535129 0.538802 0.661218 0.089 Uiso 1 1 calc R U . . .
C31 C 0.4787(8) 0.6186(5) 0.7725(4) 0.081(2) Uani 1 1 d . . . . .
H31A H 0.539104 0.569599 0.808500 0.097 Uiso 1 1 calc R U . . .
H31B H 0.365475 0.594819 0.769666 0.097 Uiso 1 1 calc R U . . .
C32 C 0.5083(8) 0.7285(5) 0.8203(4) 0.085(2) Uani 1 1 d . . . . .
H32A H 0.623094 0.749073 0.828536 0.103 Uiso 1 1 calc R U . . .
H32B H 0.474617 0.724418 0.880056 0.103 Uiso 1 1 calc R U . . .
C33 C 0.4228(8) 0.8156(5) 0.7715(4) 0.0809(19) Uani 1 1 d . . . . .
H33A H 0.307719 0.796419 0.764992 0.097 Uiso 1 1 calc R U . . .
H33B H 0.444904 0.881526 0.808857 0.097 Uiso 1 1 calc R U . . .
C34 C 0.4713(8) 0.8348(5) 0.6786(4) 0.0719(18) Uani 1 1 d . . . . .
H34A H 0.447926 0.906186 0.663026 0.086 Uiso 1 1 calc R U . . .
H34B H 0.586625 0.831377 0.681611 0.086 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C13 O2 H2 130(9) . . ?
C7 N1 C1 129.2(5) . . ?
C7 N1 H1 115.4 . . ?
C1 N1 H1 115.4 . . ?
N3 N2 C10 116.3(5) . . ?
N2 N3 C14 111.8(5) . . ?
C26 N4 C27 121.5(5) . . ?
C26 N5 C29 119.8(5) . . ?
C26 N5 C30 122.8(5) . . ?
C29 N5 C30 117.2(5) . . ?
C2 C1 C6 119.0(5) . . ?
C2 C1 N1 118.2(5) . . ?
C6 C1 N1 122.7(5) . . ?
C1 C2 C3 121.2(6) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.4(7) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 121.5(7) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.2(6) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
O1 C7 N1 123.5(5) . . ?
O1 C7 C8 121.7(5) . . ?
N1 C7 C8 114.8(5) . . ?
C9 C8 C13 118.7(5) . . ?
C9 C8 C7 116.3(5) . . ?
C13 C8 C7 125.0(5) . . ?
C8 C9 C10 124.0(5) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
N2 C10 C9 125.1(5) . . ?
N2 C10 C11 117.5(5) . . ?
C9 C10 C11 117.4(5) . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 C20 120.1(5) . . ?
C10 C11 C20 121.0(5) . . ?
C11 C12 C13 124.0(5) . . ?
C11 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?
O2 C13 C12 121.6(5) . . ?
O2 C13 C8 121.4(5) . . ?
C12 C13 C8 117.0(5) . . ?
C19 C14 C15 118.7(6) . . ?
C19 C14 N3 124.3(6) . . ?
C15 C14 N3 116.9(5) . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0(6) . . ?
C16 C17 Br1 119.7(6) . . ?
C18 C17 Br1 120.3(5) . . ?
C17 C18 C19 120.4(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.4(6) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C25 C20 C21 117.7(5) . . ?
C25 C20 C11 120.7(5) . . ?
C21 C20 C11 121.6(5) . . ?
C22 C21 C20 122.3(6) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 118.2(5) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 Cl1 119.7(5) . . ?
C22 C23 Cl1 119.2(5) . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 120.8(5) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
N5 C26 N4 123.7(5) . . ?
N5 C26 C34 119.9(5) . . ?
N4 C26 C34 116.3(5) . . ?
N4 C27 C28 109.9(5) . . ?
N4 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
N4 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C27 116.2(7) . . ?
C29 C28 H28A 108.2 . . ?
C27 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
C27 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 N5 113.6(6) . . ?
C28 C29 H29A 108.8 . . ?
N5 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
N5 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N5 C30 C31 114.6(5) . . ?
N5 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
N5 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 114.6(5) . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 C33 115.2(5) . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
C33 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C34 C33 C32 114.1(6) . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C26 C34 C33 114.2(5) . . ?
C26 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C26 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
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
Br1 C17 1.873(6) . ?
Cl1 C23 1.739(6) . ?
O1 C7 1.225(6) . ?
O2 C13 1.284(7) . ?
O2 H2 0.823(10) . ?
N1 C7 1.337(7) . ?
N1 C1 1.424(6) . ?
N1 H1 0.8600 . ?
N2 N3 1.267(6) . ?
N2 C10 1.397(6) . ?
N3 C14 1.418(7) . ?
N4 C26 1.327(7) . ?
N4 C27 1.467(7) . ?
N5 C26 1.312(7) . ?
N5 C29 1.465(7) . ?
N5 C30 1.482(7) . ?
C1 C2 1.355(8) . ?
C1 C6 1.373(8) . ?
C2 C3 1.371(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.355(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.494(7) . ?
C8 C9 1.376(7) . ?
C8 C13 1.430(7) . ?
C9 C10 1.407(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.422(7) . ?
C11 C12 1.373(7) . ?
C11 C20 1.493(7) . ?
C12 C13 1.413(7) . ?
C12 H12 0.9300 . ?
C14 C19 1.362(8) . ?
C14 C15 1.378(9) . ?
C15 C16 1.396(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.353(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(10) . ?
C18 C19 1.391(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.381(7) . ?
C20 C21 1.388(7) . ?
C21 C22 1.381(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(8) . ?
C24 C25 1.391(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C34 1.504(8) . ?
C27 C28 1.484(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.407(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.496(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.515(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.524(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.515(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
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
C10 N2 N3 C14 -176.5(5) . . . . ?
C7 N1 C1 C2 165.5(6) . . . . ?
C7 N1 C1 C6 -15.3(9) . . . . ?
C6 C1 C2 C3 -0.3(10) . . . . ?
N1 C1 C2 C3 178.8(6) . . . . ?
C1 C2 C3 C4 -0.3(11) . . . . ?
C2 C3 C4 C5 1.3(13) . . . . ?
C3 C4 C5 C6 -1.8(15) . . . . ?
C2 C1 C6 C5 -0.1(10) . . . . ?
N1 C1 C6 C5 -179.3(7) . . . . ?
C4 C5 C6 C1 1.2(13) . . . . ?
C1 N1 C7 O1 1.4(10) . . . . ?
C1 N1 C7 C8 -177.3(5) . . . . ?
O1 C7 C8 C9 -7.9(8) . . . . ?
N1 C7 C8 C9 170.9(5) . . . . ?
O1 C7 C8 C13 173.4(6) . . . . ?
N1 C7 C8 C13 -7.8(8) . . . . ?
C13 C8 C9 C10 1.5(9) . . . . ?
C7 C8 C9 C10 -177.2(5) . . . . ?
N3 N2 C10 C9 -0.2(8) . . . . ?
N3 N2 C10 C11 179.9(5) . . . . ?
C8 C9 C10 N2 178.6(5) . . . . ?
C8 C9 C10 C11 -1.6(8) . . . . ?
N2 C10 C11 C12 179.7(5) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
N2 C10 C11 C20 -1.2(8) . . . . ?
C9 C10 C11 C20 178.9(5) . . . . ?
C10 C11 C12 C13 1.8(9) . . . . ?
C20 C11 C12 C13 -177.2(5) . . . . ?
C11 C12 C13 O2 176.9(6) . . . . ?
C11 C12 C13 C8 -1.9(9) . . . . ?
C9 C8 C13 O2 -178.6(5) . . . . ?
C7 C8 C13 O2 0.0(9) . . . . ?
C9 C8 C13 C12 0.2(8) . . . . ?
C7 C8 C13 C12 178.8(5) . . . . ?
N2 N3 C14 C19 20.6(9) . . . . ?
N2 N3 C14 C15 -156.6(6) . . . . ?
C19 C14 C15 C16 3.5(11) . . . . ?
N3 C14 C15 C16 -179.2(7) . . . . ?
C14 C15 C16 C17 -1.9(13) . . . . ?
C15 C16 C17 C18 -0.2(13) . . . . ?
C15 C16 C17 Br1 -179.2(6) . . . . ?
C16 C17 C18 C19 0.6(13) . . . . ?
Br1 C17 C18 C19 179.6(6) . . . . ?
C15 C14 C19 C18 -3.1(11) . . . . ?
N3 C14 C19 C18 179.8(6) . . . . ?
C17 C18 C19 C14 1.1(13) . . . . ?
C12 C11 C20 C25 -47.6(8) . . . . ?
C10 C11 C20 C25 133.3(6) . . . . ?
C12 C11 C20 C21 131.6(6) . . . . ?
C10 C11 C20 C21 -47.4(8) . . . . ?
C25 C20 C21 C22 -2.7(9) . . . . ?
C11 C20 C21 C22 178.0(5) . . . . ?
C20 C21 C22 C23 0.5(9) . . . . ?
C21 C22 C23 C24 2.3(9) . . . . ?
C21 C22 C23 Cl1 -178.6(4) . . . . ?
C22 C23 C24 C25 -2.7(9) . . . . ?
Cl1 C23 C24 C25 178.1(5) . . . . ?
C21 C20 C25 C24 2.3(9) . . . . ?
C11 C20 C25 C24 -178.4(5) . . . . ?
C23 C24 C25 C20 0.4(9) . . . . ?
C29 N5 C26 N4 0.7(9) . . . . ?
C30 N5 C26 N4 175.8(5) . . . . ?
C29 N5 C26 C34 176.8(6) . . . . ?
C30 N5 C26 C34 -8.1(9) . . . . ?
C27 N4 C26 N5 -2.3(10) . . . . ?
C27 N4 C26 C34 -178.5(5) . . . . ?
C26 N4 C27 C28 22.4(9) . . . . ?
N4 C27 C28 C29 -43.0(10) . . . . ?
C27 C28 C29 N5 43.0(10) . . . . ?
C26 N5 C29 C28 -21.2(10) . . . . ?
C30 N5 C29 C28 163.4(7) . . . . ?
C26 N5 C30 C31 71.2(8) . . . . ?
C29 N5 C30 C31 -113.6(6) . . . . ?
N5 C30 C31 C32 -77.1(7) . . . . ?
C30 C31 C32 C33 57.7(8) . . . . ?
C31 C32 C33 C34 -61.4(8) . . . . ?
N5 C26 C34 C33 -60.7(8) . . . . ?
N4 C26 C34 C33 115.6(6) . . . . ?
C32 C33 C34 C26 81.1(7) . . . . ?
