#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:36:16 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263733 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/22/7242276.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_7242276
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 H26 Br2 N4'
_chemical_formula_weight         602.37
_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
;
2020-07-09 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.655(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.292(4)
_cell_length_b                   13.172(3)
_cell_length_c                   12.572(3)
_cell_measurement_reflns_used    5507
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      2.29
_cell_volume                     2743.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_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_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18768
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    2.980
_exptl_absorpt_correction_T_max  0.6160
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0573
_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)+(0.1088P)²+0.3063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                3356
_reflns_number_total             4828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce00012h2.cif
_cod_data_source_block           1_CCDC1
_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        2743.3(9)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7242276
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 0.44287(3) 0.62184(5) 0.33080(6) 0.0769(3) Uani 1 1 d . . .
Br2 Br 0.77577(5) 0.90392(5) -0.11214(7) 0.0939(3) Uani 1 1 d . . .
C20 C 0.6963(2) 0.3714(3) 0.1970(3) 0.0337(9) Uani 1 1 d . . .
H20 H 0.6895 0.3555 0.2658 0.040 Uiso 1 1 calc R . .
C12 C 0.7713(3) 0.1296(3) 0.1610(4) 0.0404(10) Uani 1 1 d . . .
C19 C 0.6551(2) 0.4527(3) 0.1356(3) 0.0320(9) Uani 1 1 d . . .
C24 C 0.4990(3) 0.6084(4) 0.2219(5) 0.0514(13) Uani 1 1 d . . .
C8 C 0.9219(2) 0.3202(3) 0.4916(4) 0.0375(10) Uani 1 1 d . . .
C11 C 0.7885(2) 0.2220(3) 0.2132(3) 0.0347(9) Uani 1 1 d . . .
C10 C 0.8427(2) 0.2289(3) 0.3226(4) 0.0391(10) Uani 1 1 d . . .
H10 H 0.8622 0.1679 0.3574 0.047 Uiso 1 1 calc R . .
C15 C 0.7479(2) 0.3142(3) 0.1541(3) 0.0334(9) Uani 1 1 d . . .
C9 C 0.8681(2) 0.3134(3) 0.3798(3) 0.0360(9) Uani 1 1 d . . .
H9 H 0.8494 0.3743 0.3444 0.043 Uiso 1 1 calc R . .
C18 C 0.6680(2) 0.4781(3) 0.0342(3) 0.0365(10) Uani 1 1 d . . .
C7 C 0.9577(3) 0.2351(3) 0.5546(4) 0.0445(10) Uani 1 1 d . . .
H7 H 0.9487 0.1711 0.5220 0.053 Uiso 1 1 calc R . .
C22 C 0.5953(2) 0.5223(3) 0.1522(4) 0.0362(9) Uani 1 1 d . . .
C21 C 0.5758(3) 0.5872(3) 0.0594(4) 0.0404(10) Uani 1 1 d . . .
C27 C 0.6190(3) 0.6090(4) -0.1166(4) 0.0505(12) Uani 1 1 d . . .
H27A H 0.5694 0.6474 -0.1438 0.061 Uiso 1 1 calc R . .
H27B H 0.6196 0.5570 -0.1709 0.061 Uiso 1 1 calc R . .
C23 C 0.5567(3) 0.5333(3) 0.2350(4) 0.0424(10) Uani 1 1 d . . .
H23 H 0.5695 0.4913 0.2971 0.051 Uiso 1 1 calc R . .
C3 C 1.0199(3) 0.3368(4) 0.7151(4) 0.0477(11) Uani 1 1 d . . .
C26 C 0.5180(3) 0.6651(3) 0.0494(5) 0.0542(13) Uani 1 1 d . . .
H26 H 0.5060 0.7092 -0.0109 0.065 Uiso 1 1 calc R . .
C17 C 0.7206(3) 0.4225(3) -0.0099(4) 0.0402(10) Uani 1 1 d . . .
H17 H 0.7296 0.4403 -0.0770 0.048 Uiso 1 1 calc R . .
C16 C 0.7584(2) 0.3403(3) 0.0505(4) 0.0387(10) Uani 1 1 d . . .
H16 H 0.7921 0.3004 0.0219 0.046 Uiso 1 1 calc R . .
C14 C 0.7135(3) 0.1206(3) 0.0533(5) 0.0502(12) Uani 1 1 d . . .
C28 C 0.6908(3) 0.6801(4) -0.1050(4) 0.0515(12) Uani 1 1 d . . .
H28A H 0.6906 0.7321 -0.0504 0.062 Uiso 1 1 calc R . .
H28B H 0.7406 0.6418 -0.0787 0.062 Uiso 1 1 calc R . .
C6 C 0.9391(3) 0.4122(3) 0.5445(4) 0.0439(11) Uani 1 1 d . . .
H6 H 0.9171 0.4704 0.5056 0.053 Uiso 1 1 calc R . .
C13 C 0.8060(3) 0.0374(4) 0.2137(4) 0.0512(12) Uani 1 1 d . . .
C29 C 0.6877(3) 0.7297(4) -0.2143(4) 0.0524(12) Uani 1 1 d . . .
H29A H 0.6405 0.7731 -0.2358 0.063 Uiso 1 1 calc R . .
H29B H 0.6810 0.6772 -0.2703 0.063 Uiso 1 1 calc R . .
C4 C 0.9870(3) 0.4228(4) 0.6518(4) 0.0524(12) Uani 1 1 d . . .
H4 H 0.9978 0.4871 0.6829 0.063 Uiso 1 1 calc R . .
C25 C 0.4799(3) 0.6739(4) 0.1309(5) 0.0580(14) Uani 1 1 d . . .
H25 H 0.4410 0.7239 0.1254 0.070 Uiso 1 1 calc R . .
C5 C 1.0052(3) 0.2430(4) 0.6619(4) 0.0500(11) Uani 1 1 d . . .
H5 H 1.0280 0.1847 0.7000 0.060 Uiso 1 1 calc R . .
C30 C 0.7615(3) 0.7926(5) -0.2139(5) 0.0704(16) Uani 1 1 d . . .
H30A H 0.7555 0.8185 -0.2881 0.084 Uiso 1 1 calc R . .
H30B H 0.8090 0.7497 -0.1934 0.084 Uiso 1 1 calc R . .
C1 C 1.0968(3) 0.2564(5) 0.8885(4) 0.0687(15) Uani 1 1 d . . .
H1A H 1.0539 0.2087 0.8838 0.103 Uiso 1 1 calc R . .
H1B H 1.1207 0.2751 0.9646 0.103 Uiso 1 1 calc R . .
H1C H 1.1370 0.2258 0.8596 0.103 Uiso 1 1 calc R . .
C2 C 1.0809(5) 0.4432(5) 0.8781(5) 0.104(3) Uani 1 1 d . . .
H2A H 1.1154 0.4817 0.8455 0.156 Uiso 1 1 calc R . .
H2B H 1.1069 0.4342 0.9560 0.156 Uiso 1 1 calc R . .
H2C H 1.0309 0.4788 0.8683 0.156 Uiso 1 1 calc R . .
N4 N 0.6201(2) 0.5605(3) -0.0116(3) 0.0422(9) Uani 1 1 d . . .
N3 N 0.6670(3) 0.1118(4) -0.0306(4) 0.0706(13) Uani 1 1 d . . .
N2 N 0.8328(3) -0.0354(3) 0.2579(4) 0.0777(14) Uani 1 1 d . . .
N1 N 1.0650(3) 0.3451(4) 0.8249(4) 0.0664(12) 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
C15 C20 C19 119.1(4) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C11 C12 C13 121.7(4) . . ?
C11 C12 C14 121.3(4) . . ?
C13 C12 C14 116.8(4) . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 C22 133.2(4) . . ?
C18 C19 C22 106.8(3) . . ?
C23 C24 C25 122.3(5) . . ?
C23 C24 Br1 118.8(4) . . ?
C25 C24 Br1 118.9(3) . . ?
C6 C8 C7 115.5(4) . . ?
C6 C8 C9 121.0(4) . . ?
C7 C8 C9 123.5(4) . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 C15 118.5(4) . . ?
C10 C11 C15 121.0(4) . . ?
C9 C10 C11 126.7(4) . . ?
C9 C10 H10 116.7 . . ?
C11 C10 H10 116.7 . . ?
C20 C15 C16 119.6(4) . . ?
C20 C15 C11 120.7(3) . . ?
C16 C15 C11 119.6(3) . . ?
C10 C9 C8 126.7(4) . . ?
C10 C9 H9 116.6 . . ?
C8 C9 H9 116.6 . . ?
N4 C18 C19 109.6(4) . . ?
N4 C18 C17 128.6(4) . . ?
C19 C18 C17 121.9(4) . . ?
C5 C7 C8 122.5(4) . . ?
C5 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 C19 133.6(4) . . ?
C21 C22 C19 106.2(4) . . ?
N4 C21 C22 109.6(4) . . ?
N4 C21 C26 129.6(4) . . ?
C22 C21 C26 120.8(4) . . ?
N4 C27 C28 112.4(4) . . ?
N4 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
N4 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C24 C23 C22 118.0(4) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
N1 C3 C5 121.6(4) . . ?
N1 C3 C4 121.5(5) . . ?
C5 C3 C4 117.0(4) . . ?
C25 C26 C21 118.2(5) . . ?
C25 C26 H26 120.9 . . ?
C21 C26 H26 120.9 . . ?
C16 C17 C18 116.9(4) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
C17 C16 C15 122.5(4) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N3 C14 C12 178.4(5) . . ?
C29 C28 C27 111.3(4) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C4 C6 C8 123.4(4) . . ?
C4 C6 H6 118.3 . . ?
C8 C6 H6 118.3 . . ?
N2 C13 C12 178.3(5) . . ?
C28 C29 C30 115.0(4) . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C6 C4 C3 120.4(4) . . ?
C6 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C7 C5 C3 121.1(4) . . ?
C7 C5 H5 119.4 . . ?
C3 C5 H5 119.4 . . ?
C29 C30 Br2 111.6(4) . . ?
C29 C30 H30A 109.3 . . ?
Br2 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
Br2 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C21 N4 C18 107.9(3) . . ?
C21 N4 C27 127.4(4) . . ?
C18 N4 C27 124.7(4) . . ?
C3 N1 C1 120.6(5) . . ?
C3 N1 C2 120.8(5) . . ?
C1 N1 C2 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 C24 1.900(5) . ?
Br2 C30 1.915(6) . ?
C20 C15 1.389(5) . ?
C20 C19 1.392(6) . ?
C20 H20 0.9300 . ?
C12 C11 1.375(6) . ?
C12 C13 1.430(7) . ?
C12 C14 1.439(8) . ?
C19 C18 1.397(6) . ?
C19 C22 1.440(5) . ?
C24 C23 1.381(6) . ?
C24 C25 1.394(8) . ?
C8 C6 1.374(6) . ?
C8 C7 1.410(6) . ?
C8 C9 1.449(6) . ?
C11 C10 1.427(6) . ?
C11 C15 1.490(6) . ?
C10 C9 1.330(6) . ?
C10 H10 0.9300 . ?
C15 C16 1.408(6) . ?
C9 H9 0.9300 . ?
C18 N4 1.386(5) . ?
C18 C17 1.401(6) . ?
C7 C5 1.368(6) . ?
C7 H7 0.9300 . ?
C22 C23 1.395(6) . ?
C22 C21 1.407(6) . ?
C21 N4 1.379(6) . ?
C21 C26 1.412(6) . ?
C27 N4 1.461(6) . ?
C27 C28 1.528(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C23 H23 0.9300 . ?
C3 N1 1.381(6) . ?
C3 C5 1.393(7) . ?
C3 C4 1.407(7) . ?
C26 C25 1.374(7) . ?
C26 H26 0.9300 . ?
C17 C16 1.375(6) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C14 N3 1.135(6) . ?
C28 C29 1.508(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C6 C4 1.373(7) . ?
C6 H6 0.9300 . ?
C13 N2 1.138(6) . ?
C29 C30 1.519(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C4 H4 0.9300 . ?
C25 H25 0.9300 . ?
C5 H5 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C1 N1 1.434(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.445(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
C15 C20 C19 C18 -2.3(6) . . . . ?
C15 C20 C19 C22 176.1(4) . . . . ?
C13 C12 C11 C10 0.6(6) . . . . ?
C14 C12 C11 C10 176.5(4) . . . . ?
C13 C12 C11 C15 -178.1(4) . . . . ?
C14 C12 C11 C15 -2.1(6) . . . . ?
C12 C11 C10 C9 175.8(4) . . . . ?
C15 C11 C10 C9 -5.6(6) . . . . ?
C19 C20 C15 C16 0.9(6) . . . . ?
C19 C20 C15 C11 -175.5(4) . . . . ?
C12 C11 C15 C20 117.3(4) . . . . ?
C10 C11 C15 C20 -61.3(5) . . . . ?
C12 C11 C15 C16 -59.0(5) . . . . ?
C10 C11 C15 C16 122.4(4) . . . . ?
C11 C10 C9 C8 178.7(4) . . . . ?
C6 C8 C9 C10 -175.3(4) . . . . ?
C7 C8 C9 C10 2.5(6) . . . . ?
C20 C19 C18 N4 179.6(3) . . . . ?
C22 C19 C18 N4 0.7(4) . . . . ?
C20 C19 C18 C17 1.5(6) . . . . ?
C22 C19 C18 C17 -177.4(4) . . . . ?
C6 C8 C7 C5 1.2(6) . . . . ?
C9 C8 C7 C5 -176.8(4) . . . . ?
C20 C19 C22 C23 -0.5(8) . . . . ?
C18 C19 C22 C23 178.1(4) . . . . ?
C20 C19 C22 C21 -179.1(4) . . . . ?
C18 C19 C22 C21 -0.5(4) . . . . ?
C23 C22 C21 N4 -178.7(4) . . . . ?
C19 C22 C21 N4 0.1(4) . . . . ?
C23 C22 C21 C26 0.9(6) . . . . ?
C19 C22 C21 C26 179.7(4) . . . . ?
C25 C24 C23 C22 -1.4(7) . . . . ?
Br1 C24 C23 C22 177.8(3) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C19 C22 C23 C24 -177.7(4) . . . . ?
N4 C21 C26 C25 177.8(4) . . . . ?
C22 C21 C26 C25 -1.7(7) . . . . ?
N4 C18 C17 C16 -176.8(4) . . . . ?
C19 C18 C17 C16 0.9(6) . . . . ?
C18 C17 C16 C15 -2.4(6) . . . . ?
C20 C15 C16 C17 1.5(6) . . . . ?
C11 C15 C16 C17 177.9(4) . . . . ?
C11 C12 C14 N3 -123(20) . . . . ?
C13 C12 C14 N3 53(21) . . . . ?
N4 C27 C28 C29 -179.5(4) . . . . ?
C7 C8 C6 C4 -0.7(6) . . . . ?
C9 C8 C6 C4 177.4(4) . . . . ?
C11 C12 C13 N2 56(21) . . . . ?
C14 C12 C13 N2 -120(20) . . . . ?
C27 C28 C29 C30 -173.5(4) . . . . ?
C8 C6 C4 C3 -1.7(7) . . . . ?
N1 C3 C4 C6 -176.8(4) . . . . ?
C5 C3 C4 C6 3.4(7) . . . . ?
C21 C26 C25 C24 1.0(7) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
Br1 C24 C25 C26 -178.7(4) . . . . ?
C8 C7 C5 C3 0.6(7) . . . . ?
N1 C3 C5 C7 177.3(4) . . . . ?
C4 C3 C5 C7 -2.9(7) . . . . ?
C28 C29 C30 Br2 -62.0(5) . . . . ?
C22 C21 N4 C18 0.4(5) . . . . ?
C26 C21 N4 C18 -179.2(4) . . . . ?
C22 C21 N4 C27 -179.1(4) . . . . ?
C26 C21 N4 C27 1.3(7) . . . . ?
C19 C18 N4 C21 -0.7(4) . . . . ?
C17 C18 N4 C21 177.3(4) . . . . ?
C19 C18 N4 C27 178.8(4) . . . . ?
C17 C18 N4 C27 -3.2(7) . . . . ?
C28 C27 N4 C21 100.8(5) . . . . ?
C28 C27 N4 C18 -78.6(5) . . . . ?
C5 C3 N1 C1 -1.4(7) . . . . ?
C4 C3 N1 C1 178.8(5) . . . . ?
C5 C3 N1 C2 178.9(6) . . . . ?
C4 C3 N1 C2 -0.8(8) . . . . ?
