#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:36:16 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263733 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/22/7242275.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_7242275
loop_
_publ_author_name
'Chen, Pengfei'
'Yin, Yuanye'
'Ni, Yingyong'
'Zhu, Huichao'
'Huang, Jianyan'
'Yang, Jiaxiang'
'Yang, Jianjun'
'Kong, Lin'
_publ_section_title
;
 Molecular engineering of carbazole--acrylonitrile fluorophores:
 substituent-dependent optical properties and mechanochromism
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2289
_journal_page_last               2296
_journal_paper_doi               10.1039/D1CE00012H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C30 H27 Br N4'
_chemical_formula_weight         523.47
_chemical_name_common            zhu06
_chemical_name_systematic        brkznbr2
_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_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-29 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.956(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.509(9)
_cell_length_b                   12.679(7)
_cell_length_c                   12.592(7)
_cell_measurement_reflns_used    6202
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.33
_cell_volume                     2688(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18523
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.7781
_exptl_absorpt_correction_T_min  0.7567
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.227
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1281P)²+2.8648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2285
_reflns_number_gt                3396
_reflns_number_total             4735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce00012h2.cif
_cod_data_source_block           brkznbr2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 7242273--7242277.cif.
;
_cod_original_cell_volume        2688(2)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7242275
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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.06563(4) 0.38966(6) 0.67213(6) 0.1013(4) Uani 1 1 d . . .
C2 C 0.9505(3) 0.4737(4) 0.7694(4) 0.0576(11) Uani 1 1 d . . .
H2 H 0.9397 0.5217 0.7114 0.069 Uiso 1 1 calc R . .
C1 C 0.9093(2) 0.4776(3) 0.8500(3) 0.0500(10) Uani 1 1 d . . .
C3 C 1.0074(3) 0.3970(4) 0.7782(5) 0.0684(14) Uani 1 1 d . . .
C6 C 0.9271(3) 0.4058(4) 0.9384(4) 0.0581(12) Uani 1 1 d . . .
C4 C 1.0246(3) 0.3231(5) 0.8662(6) 0.0823(17) Uani 1 1 d . . .
H4 H 1.0634 0.2721 0.8699 0.099 Uiso 1 1 calc R . .
C5 C 0.9848(3) 0.3261(4) 0.9459(5) 0.0770(16) Uani 1 1 d . . .
H5 H 0.9954 0.2771 1.0031 0.092 Uiso 1 1 calc R . .
C10 C 0.8787(4) 0.3685(4) 1.1072(4) 0.0739(15) Uani 1 1 d . . .
H10A H 0.8712 0.4171 1.1630 0.089 Uiso 1 1 calc R . .
H10B H 0.9293 0.3334 1.1367 0.089 Uiso 1 1 calc R . .
C8 C 0.7988(4) 0.2350(5) 1.1820(6) 0.098(2) Uani 1 1 d . . .
H8A H 0.7821 0.2880 1.2266 0.117 Uiso 1 1 calc R . .
H8B H 0.8486 0.2053 1.2260 0.117 Uiso 1 1 calc R . .
C9 C 0.8125(4) 0.2864(6) 1.0841(6) 0.097(2) Uani 1 1 d . . .
H9A H 0.7635 0.3201 1.0432 0.117 Uiso 1 1 calc R . .
H9B H 0.8248 0.2323 1.0369 0.117 Uiso 1 1 calc R . .
C7 C 0.7371(5) 0.1488(7) 1.1545(9) 0.144(4) Uani 1 1 d . . .
H7A H 0.6893 0.1757 1.1049 0.217 Uiso 1 1 calc R . .
H7B H 0.7262 0.1246 1.2211 0.217 Uiso 1 1 calc R . .
H7C H 0.7567 0.0911 1.1201 0.217 Uiso 1 1 calc R . .
C16 C 0.7529(2) 0.6853(3) 0.8510(3) 0.0432(9) Uani 1 1 d . . .
C11 C 0.8484(2) 0.5469(3) 0.8677(3) 0.0449(9) Uani 1 1 d . . .
C12 C 0.8076(2) 0.6321(3) 0.8090(3) 0.0431(9) Uani 1 1 d . . .
H12 H 0.8168 0.6530 0.7428 0.052 Uiso 1 1 calc R . .
C14 C 0.7781(3) 0.5672(4) 1.0097(4) 0.0566(11) Uani 1 1 d . . .
H14 H 0.7676 0.5457 1.0749 0.068 Uiso 1 1 calc R . .
C13 C 0.8336(3) 0.5132(3) 0.9671(3) 0.0503(10) Uani 1 1 d . . .
C15 C 0.7402(3) 0.6525(4) 0.9515(4) 0.0546(11) Uani 1 1 d . . .
H15 H 0.7046 0.6903 0.9797 0.066 Uiso 1 1 calc R . .
C18 C 0.7267(3) 0.8766(3) 0.8416(4) 0.0520(10) Uani 1 1 d . . .
C17 C 0.7112(2) 0.7798(3) 0.7926(3) 0.0443(9) Uani 1 1 d . . .
C19 C 0.6924(3) 0.9714(4) 0.7861(4) 0.0656(13) Uani 1 1 d . . .
C20 C 0.7812(3) 0.8898(4) 0.9491(5) 0.0631(12) Uani 1 1 d . . .
C21 C 0.6568(2) 0.7697(3) 0.6841(3) 0.0487(10) Uani 1 1 d . . .
H21 H 0.6348 0.8317 0.6493 0.058 Uiso 1 1 calc R . .
C22 C 0.6349(2) 0.6797(3) 0.6286(3) 0.0470(10) Uani 1 1 d . . .
H22 H 0.6560 0.6178 0.6644 0.056 Uiso 1 1 calc R . .
C23 C 0.5817(2) 0.6688(3) 0.5186(3) 0.0476(10) Uani 1 1 d . . .
C26 C 0.5720(3) 0.5712(4) 0.4642(4) 0.0539(11) Uani 1 1 d . . .
H26 H 0.5984 0.5127 0.5013 0.065 Uiso 1 1 calc R . .
C24 C 0.5383(3) 0.7533(4) 0.4592(4) 0.0558(11) Uani 1 1 d . . .
H24 H 0.5420 0.8190 0.4930 0.067 Uiso 1 1 calc R . .
C28 C 0.4839(3) 0.6444(4) 0.2984(4) 0.0564(11) Uani 1 1 d . . .
C25 C 0.4907(3) 0.7427(4) 0.3536(4) 0.0632(12) Uani 1 1 d . . .
H25 H 0.4626 0.8007 0.3177 0.076 Uiso 1 1 calc R . .
C27 C 0.5248(3) 0.5589(4) 0.3575(4) 0.0595(12) Uani 1 1 d . . .
H27 H 0.5200 0.4927 0.3245 0.071 Uiso 1 1 calc R . .
C30 C 0.4324(5) 0.5335(5) 0.1352(5) 0.102(2) Uani 1 1 d . . .
H30A H 0.4843 0.5060 0.1397 0.154 Uiso 1 1 calc R . .
H30B H 0.4032 0.5417 0.0591 0.154 Uiso 1 1 calc R . .
H30C H 0.4047 0.4854 0.1704 0.154 Uiso 1 1 calc R . .
C29 C 0.3986(4) 0.7248(6) 0.1300(5) 0.098(2) Uani 1 1 d . . .
H29A H 0.3590 0.7490 0.1642 0.147 Uiso 1 1 calc R . .
H29B H 0.3734 0.7044 0.0552 0.147 Uiso 1 1 calc R . .
H29C H 0.4358 0.7806 0.1306 0.147 Uiso 1 1 calc R . .
N1 N 0.8809(2) 0.4279(3) 1.0089(3) 0.0608(10) Uani 1 1 d . . .
N2 N 0.6655(4) 1.0456(4) 0.7369(5) 0.0971(16) Uani 1 1 d . . .
N4 N 0.4399(3) 0.6354(4) 0.1905(4) 0.0770(13) Uani 1 1 d . . .
N3 N 0.8251(4) 0.9009(4) 1.0342(4) 0.0898(16) 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 0.0033 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'
Br Br -0.2901 2.4595 '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
C3 C2 C1 118.3(5) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C1 C6 120.3(4) . . ?
C2 C1 C11 133.1(4) . . ?
C6 C1 C11 106.5(4) . . ?
C2 C3 C4 121.6(5) . . ?
C2 C3 Br1 119.8(5) . . ?
C4 C3 Br1 118.6(4) . . ?
N1 C6 C1 109.6(4) . . ?
N1 C6 C5 129.4(5) . . ?
C1 C6 C5 121.0(5) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
N1 C10 C9 112.7(5) . . ?
N1 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C9 C8 C7 113.5(7) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 115.6(6) . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C16 C15 119.7(4) . . ?
C12 C16 C17 119.9(3) . . ?
C15 C16 C17 120.3(4) . . ?
C12 C11 C13 120.8(4) . . ?
C12 C11 C1 133.1(4) . . ?
C13 C11 C1 106.0(4) . . ?
C11 C12 C16 118.9(4) . . ?
C11 C12 H12 120.6 . . ?
C16 C12 H12 120.6 . . ?
C15 C14 C13 117.6(4) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
N1 C13 C14 129.9(4) . . ?
N1 C13 C11 109.7(4) . . ?
C14 C13 C11 120.3(4) . . ?
C14 C15 C16 122.7(4) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C18 C19 121.9(4) . . ?
C17 C18 C20 121.9(4) . . ?
C19 C18 C20 116.2(4) . . ?
C18 C17 C21 120.3(4) . . ?
C18 C17 C16 119.4(4) . . ?
C21 C17 C16 120.3(4) . . ?
N2 C19 C18 176.7(6) . . ?
N3 C20 C18 179.4(6) . . ?
C22 C21 C17 126.2(4) . . ?
C22 C21 H21 116.9 . . ?
C17 C21 H21 116.9 . . ?
C21 C22 C23 126.7(4) . . ?
C21 C22 H22 116.6 . . ?
C23 C22 H22 116.6 . . ?
C26 C23 C24 116.0(4) . . ?
C26 C23 C22 120.8(4) . . ?
C24 C23 C22 123.2(4) . . ?
C27 C26 C23 122.4(4) . . ?
C27 C26 H26 118.8 . . ?
C23 C26 H26 118.8 . . ?
C25 C24 C23 122.6(4) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
N4 C28 C27 122.0(5) . . ?
N4 C28 C25 120.6(4) . . ?
C27 C28 C25 117.4(4) . . ?
C24 C25 C28 120.7(4) . . ?
C24 C25 H25 119.7 . . ?
C28 C25 H25 119.7 . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 N1 C6 108.1(4) . . ?
C13 N1 C10 125.2(5) . . ?
C6 N1 C10 126.6(4) . . ?
C28 N4 C29 121.4(5) . . ?
C28 N4 C30 120.0(5) . . ?
C29 N4 C30 118.6(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
Br1 C3 1.892(6) . ?
C2 C3 1.374(7) . ?
C2 C1 1.398(6) . ?
C2 H2 0.9300 . ?
C1 C6 1.406(6) . ?
C1 C11 1.445(6) . ?
C3 C4 1.419(9) . ?
C6 N1 1.384(7) . ?
C6 C5 1.413(7) . ?
C4 C5 1.371(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C10 N1 1.459(6) . ?
C10 C9 1.525(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C8 C9 1.471(9) . ?
C8 C7 1.509(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C16 C12 1.390(5) . ?
C16 C15 1.407(6) . ?
C16 C17 1.487(6) . ?
C11 C12 1.390(6) . ?
C11 C13 1.414(6) . ?
C12 H12 0.9300 . ?
C14 C15 1.371(7) . ?
C14 C13 1.409(6) . ?
C14 H14 0.9300 . ?
C13 N1 1.376(6) . ?
C15 H15 0.9300 . ?
C18 C17 1.367(6) . ?
C18 C19 1.436(7) . ?
C18 C20 1.436(8) . ?
C17 C21 1.441(6) . ?
C19 N2 1.154(7) . ?
C20 N3 1.143(7) . ?
C21 C22 1.338(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.448(6) . ?
C22 H22 0.9300 . ?
C23 C26 1.402(6) . ?
C23 C24 1.404(6) . ?
C26 C27 1.379(6) . ?
C26 H26 0.9300 . ?
C24 C25 1.368(7) . ?
C24 H24 0.9300 . ?
C28 N4 1.370(6) . ?
C28 C27 1.396(7) . ?
C28 C25 1.417(7) . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C30 N4 1.457(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 N4 1.444(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
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
C3 C2 C1 C6 1.1(6) . . . . ?
C3 C2 C1 C11 178.6(4) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 Br1 -179.2(3) . . . . ?
C2 C1 C6 N1 177.7(4) . . . . ?
C11 C1 C6 N1 -0.4(5) . . . . ?
C2 C1 C6 C5 -2.2(7) . . . . ?
C11 C1 C6 C5 179.8(4) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
Br1 C3 C4 C5 179.1(4) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
N1 C6 C5 C4 -177.8(5) . . . . ?
C1 C6 C5 C4 2.0(7) . . . . ?
C7 C8 C9 C10 -175.6(7) . . . . ?
N1 C10 C9 C8 -170.9(6) . . . . ?
C2 C1 C11 C12 2.3(8) . . . . ?
C6 C1 C11 C12 -179.9(4) . . . . ?
C2 C1 C11 C13 -177.1(5) . . . . ?
C6 C1 C11 C13 0.6(4) . . . . ?
C13 C11 C12 C16 1.4(6) . . . . ?
C1 C11 C12 C16 -178.0(4) . . . . ?
C15 C16 C12 C11 0.2(6) . . . . ?
C17 C16 C12 C11 177.2(4) . . . . ?
C15 C14 C13 N1 178.3(4) . . . . ?
C15 C14 C13 C11 -0.3(7) . . . . ?
C12 C11 C13 N1 179.8(4) . . . . ?
C1 C11 C13 N1 -0.7(5) . . . . ?
C12 C11 C13 C14 -1.4(6) . . . . ?
C1 C11 C13 C14 178.2(4) . . . . ?
C13 C14 C15 C16 1.9(7) . . . . ?
C12 C16 C15 C14 -1.9(7) . . . . ?
C17 C16 C15 C14 -178.8(4) . . . . ?
C19 C18 C17 C21 -2.6(6) . . . . ?
C20 C18 C17 C21 -179.3(4) . . . . ?
C19 C18 C17 C16 175.6(4) . . . . ?
C20 C18 C17 C16 -1.0(6) . . . . ?
C12 C16 C17 C18 -112.7(4) . . . . ?
C15 C16 C17 C18 64.2(5) . . . . ?
C12 C16 C17 C21 65.5(5) . . . . ?
C15 C16 C17 C21 -117.6(4) . . . . ?
C17 C18 C19 N2 -39(11) . . . . ?
C20 C18 C19 N2 138(10) . . . . ?
C17 C18 C20 N3 121(72) . . . . ?
C19 C18 C20 N3 -56(72) . . . . ?
C18 C17 C21 C22 -177.9(4) . . . . ?
C16 C17 C21 C22 3.9(6) . . . . ?
C17 C21 C22 C23 -178.5(4) . . . . ?
C21 C22 C23 C26 171.3(4) . . . . ?
C21 C22 C23 C24 -7.4(7) . . . . ?
C24 C23 C26 C27 1.9(6) . . . . ?
C22 C23 C26 C27 -176.9(4) . . . . ?
C26 C23 C24 C25 -1.5(7) . . . . ?
C22 C23 C24 C25 177.3(4) . . . . ?
C23 C24 C25 C28 -0.7(8) . . . . ?
N4 C28 C25 C24 -176.2(5) . . . . ?
C27 C28 C25 C24 2.6(7) . . . . ?
C23 C26 C27 C28 0.0(7) . . . . ?
N4 C28 C27 C26 176.5(5) . . . . ?
C25 C28 C27 C26 -2.2(7) . . . . ?
C14 C13 N1 C6 -178.2(5) . . . . ?
C11 C13 N1 C6 0.5(5) . . . . ?
C14 C13 N1 C10 4.9(8) . . . . ?
C11 C13 N1 C10 -176.4(4) . . . . ?
C1 C6 N1 C13 -0.1(5) . . . . ?
C5 C6 N1 C13 179.8(5) . . . . ?
C1 C6 N1 C10 176.8(4) . . . . ?
C5 C6 N1 C10 -3.4(8) . . . . ?
C9 C10 N1 C13 82.0(7) . . . . ?
C9 C10 N1 C6 -94.3(7) . . . . ?
C27 C28 N4 C29 -179.4(6) . . . . ?
C25 C28 N4 C29 -0.7(8) . . . . ?
C27 C28 N4 C30 2.2(8) . . . . ?
C25 C28 N4 C30 -179.0(6) . . . . ?
