#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/82/7128291.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_7128291
loop_
_publ_author_name
'Kundu, Samrat'
'Banerjee, Ankush'
'Pal, Shyam Chand'
'Ghosh, Meghna'
'Maji, Modhu Sudan'
_publ_section_title
;
 Cascade annulative π-extension for the rapid construction of carbazole
 based polyaromatic hydrocarbons.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5762
_journal_page_last               5765
_journal_paper_doi               10.1039/d1cc00668a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C33 H22 Cl N O'
_chemical_formula_weight         483.96
_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_block_doi                 10.5517/ccdc.csd.cc27rp3t
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-30 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.069(11)
_cell_angle_beta                 97.179(10)
_cell_angle_gamma                99.905(11)
_cell_formula_units_Z            2
_cell_length_a                   9.5167(14)
_cell_length_b                   11.0235(17)
_cell_length_c                   13.535(2)
_cell_measurement_reflns_used    1700
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.25
_cell_volume                     1381.6(4)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_unetI/netI     0.2778
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.395
_diffrn_reflns_theta_min         2.194
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4123
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.741
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6112
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      0.738
_refine_ls_R_factor_all          0.2816
_refine_ls_R_factor_gt           0.0845
_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)+(0.0825P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1325
_reflns_number_total             6112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00668a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7128291--7128294.cif.'
_cod_database_code               7128291
_shelx_shelxl_version_number     2014/7
_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.
;
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
Cl1 Cl 0.7390(2) 0.22450(17) 0.89602(14) 0.1272(8) Uani 1 1 d . U . . .
O1 O 0.6170(4) 0.0094(3) 0.3495(3) 0.0772(12) Uani 1 1 d . U . . .
N1 N 0.7753(5) 0.7925(5) 0.3371(5) 0.0803(14) Uani 1 1 d D U . . .
C1 C 0.7813(5) 0.7321(5) 0.4227(5) 0.0665(14) Uani 1 1 d . U . . .
C2 C 0.8149(5) 0.7832(5) 0.5234(5) 0.0629(14) Uani 1 1 d . U . . .
C3 C 0.8433(6) 0.9152(5) 0.5494(5) 0.0771(17) Uani 1 1 d . U . . .
H3 H 0.8375 0.9669 0.4983 0.092 Uiso 1 1 calc R U . . .
C4 C 0.8776(7) 0.9661(6) 0.6434(6) 0.091(2) Uani 1 1 d . U . . .
H4 H 0.8839 1.0508 0.6577 0.109 Uiso 1 1 calc R U . . .
C5 C 0.9041(7) 0.8919(6) 0.7201(6) 0.0905(19) Uani 1 1 d . U . . .
C6 C 0.9580(9) 0.9493(7) 0.8160(6) 0.128(3) Uani 1 1 d . U . . .
H6 H 0.9658 1.0345 0.8278 0.153 Uiso 1 1 calc R U . . .
C7 C 0.9996(11) 0.8833(9) 0.8930(7) 0.150(4) Uani 1 1 d . U . . .
H7 H 1.0397 0.9242 0.9552 0.180 Uiso 1 1 calc R U . . .
C8 C 0.9819(9) 0.7537(8) 0.8780(6) 0.134(3) Uani 1 1 d . U . . .
H8 H 1.0067 0.7076 0.9303 0.161 Uiso 1 1 calc R U . . .
C9 C 0.9264(7) 0.6963(6) 0.7830(5) 0.100(2) Uani 1 1 d . U . . .
H9 H 0.9201 0.6112 0.7716 0.120 Uiso 1 1 calc R U . . .
C10 C 0.8795(6) 0.7612(5) 0.7037(5) 0.0715(15) Uani 1 1 d . U . . .
C11 C 0.8247(5) 0.7032(5) 0.6010(4) 0.0591(13) Uani 1 1 d . U . . .
C12 C 0.7859(5) 0.5699(5) 0.5741(4) 0.0554(13) Uani 1 1 d . U . . .
C13 C 0.7539(5) 0.5247(5) 0.4762(5) 0.0606(13) Uani 1 1 d . U . . .
C14 C 0.7571(5) 0.6032(5) 0.3961(5) 0.0619(13) Uani 1 1 d . U . . .
C15 C 0.7369(6) 0.5868(5) 0.2884(5) 0.0701(15) Uani 1 1 d . U . . .
C16 C 0.7091(6) 0.4851(6) 0.2179(5) 0.0869(18) Uani 1 1 d . U . . .
H16 H 0.6990 0.4053 0.2376 0.104 Uiso 1 1 calc R U . . .
C17 C 0.6962(8) 0.5048(8) 0.1154(6) 0.113(2) Uani 1 1 d . U . . .
H17 H 0.6799 0.4385 0.0663 0.136 Uiso 1 1 calc R U . . .
C18 C 0.7087(8) 0.6275(8) 0.0891(5) 0.110(2) Uani 1 1 d . U . . .
H18 H 0.7012 0.6406 0.0217 0.132 Uiso 1 1 calc R U . . .
C19 C 0.7313(7) 0.7274(7) 0.1577(6) 0.102(2) Uani 1 1 d . U . . .
H19 H 0.7366 0.8071 0.1384 0.122 Uiso 1 1 calc R U . . .
C20 C 0.7455(6) 0.7063(6) 0.2546(6) 0.0779(16) Uani 1 1 d . U . . .
C21 C 0.7152(5) 0.3876(4) 0.4449(4) 0.0562(13) Uani 1 1 d . U . . .
C22 C 0.5775(5) 0.3233(5) 0.4429(4) 0.0655(15) Uani 1 1 d . U . . .
H22 H 0.5072 0.3654 0.4623 0.079 Uiso 1 1 calc R U . . .
C23 C 0.5400(5) 0.1972(5) 0.4129(4) 0.0698(16) Uani 1 1 d . U . . .
H23 H 0.4465 0.1557 0.4138 0.084 Uiso 1 1 calc R U . . .
C24 C 0.6425(6) 0.1342(5) 0.3819(4) 0.0634(15) Uani 1 1 d . U . . .
C25 C 0.7812(6) 0.1973(5) 0.3839(5) 0.0798(18) Uani 1 1 d . U . . .
H25 H 0.8512 0.1552 0.3640 0.096 Uiso 1 1 calc R U . . .
C26 C 0.8181(6) 0.3223(5) 0.4151(4) 0.0763(18) Uani 1 1 d . U . . .
H26 H 0.9124 0.3631 0.4162 0.092 Uiso 1 1 calc R U . . .
C27 C 0.7725(5) 0.4829(5) 0.6515(4) 0.0618(14) Uani 1 1 d . U . . .
C28 C 0.8715(6) 0.4051(5) 0.6698(4) 0.0720(16) Uani 1 1 d . U . . .
H28 H 0.9458 0.4070 0.6310 0.086 Uiso 1 1 calc R U . . .
C29 C 0.8630(7) 0.3263(5) 0.7429(5) 0.0789(17) Uani 1 1 d . U . . .
H29 H 0.9313 0.2760 0.7545 0.095 Uiso 1 1 calc R U . . .
C30 C 0.7518(7) 0.3224(5) 0.7992(4) 0.0753(17) Uani 1 1 d . U . . .
C31 C 0.6467(7) 0.3952(6) 0.7818(4) 0.0851(18) Uani 1 1 d . U . . .
H31 H 0.5709 0.3911 0.8194 0.102 Uiso 1 1 calc R U . . .
C32 C 0.6591(6) 0.4740(5) 0.7066(4) 0.0786(17) Uani 1 1 d . U . . .
H32 H 0.5891 0.5221 0.6929 0.094 Uiso 1 1 calc R U . . .
C33 C 0.4777(6) -0.0567(5) 0.3461(5) 0.095(2) Uani 1 1 d . U . . .
H33A H 0.4747 -0.1415 0.3226 0.142 Uiso 1 1 calc R U . . .
H33B H 0.4500 -0.0527 0.4119 0.142 Uiso 1 1 calc R U . . .
H33C H 0.4125 -0.0217 0.3015 0.142 Uiso 1 1 calc R U . . .
H1A H 0.789(7) 0.8701(19) 0.340(4) 0.11(3) Uiso 1 1 d 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'
O O 0.0106 0.0060 '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
C24 O1 C33 117.8(4) . . ?
C1 N1 C20 109.2(5) . . ?
C1 N1 H1A 121(4) . . ?
C20 N1 H1A 130(4) . . ?
N1 C1 C14 109.2(6) . . ?
N1 C1 C2 128.6(5) . . ?
C14 C1 C2 122.1(6) . . ?
C11 C2 C1 119.4(5) . . ?
C11 C2 C3 119.1(6) . . ?
C1 C2 C3 121.5(6) . . ?
C4 C3 C2 122.9(6) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 118.4(7) . . ?
C4 C5 C10 122.2(7) . . ?
C6 C5 C10 119.5(7) . . ?
C7 C6 C5 121.7(8) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 120.0(8) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 118.3(8) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C8 C9 C10 122.8(7) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C5 117.4(6) . . ?
C9 C10 C11 123.9(5) . . ?
C5 C10 C11 118.2(6) . . ?
C2 C11 C12 118.4(5) . . ?
C2 C11 C10 117.3(5) . . ?
C12 C11 C10 124.3(5) . . ?
C13 C12 C27 118.9(5) . . ?
C13 C12 C11 119.9(5) . . ?
C27 C12 C11 121.1(5) . . ?
C12 C13 C14 122.6(5) . . ?
C12 C13 C21 121.7(5) . . ?
C14 C13 C21 115.6(5) . . ?
C1 C14 C13 117.0(6) . . ?
C1 C14 C15 106.3(5) . . ?
C13 C14 C15 136.6(5) . . ?
C16 C15 C20 118.5(6) . . ?
C16 C15 C14 134.6(6) . . ?
C20 C15 C14 106.9(6) . . ?
C15 C16 C17 118.8(6) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 118.4(7) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C19 C18 C17 123.1(7) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C20 C19 C18 117.3(7) . . ?
C20 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
C19 C20 N1 127.8(7) . . ?
C19 C20 C15 123.9(7) . . ?
N1 C20 C15 108.3(6) . . ?
C22 C21 C26 117.7(5) . . ?
C22 C21 C13 121.5(5) . . ?
C26 C21 C13 120.8(5) . . ?
C23 C22 C21 122.1(5) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 O1 116.5(5) . . ?
C25 C24 C23 119.0(5) . . ?
O1 C24 C23 124.5(5) . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 120.5(5) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C27 C28 117.9(6) . . ?
C32 C27 C12 120.9(5) . . ?
C28 C27 C12 121.1(5) . . ?
C29 C28 C27 122.0(6) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 118.9(6) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C29 C30 C31 121.5(6) . . ?
C29 C30 Cl1 120.4(5) . . ?
C31 C30 Cl1 118.1(6) . . ?
C32 C31 C30 117.7(6) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C31 C32 C27 121.8(5) . . ?
C31 C32 H32 119.1 . . ?
C27 C32 H32 119.1 . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
Cl1 C30 1.758(6) . ?
O1 C24 1.384(6) . ?
O1 C33 1.392(6) . ?
N1 C1 1.377(7) . ?
N1 C20 1.382(8) . ?
N1 H1A 0.840(19) . ?
C1 C14 1.412(7) . ?
C1 C2 1.413(7) . ?
C2 C11 1.424(7) . ?
C2 C3 1.442(7) . ?
C3 C4 1.331(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(8) . ?
C5 C10 1.415(7) . ?
C6 C7 1.370(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.481(7) . ?
C11 C12 1.460(6) . ?
C12 C13 1.361(7) . ?
C12 C27 1.472(7) . ?
C13 C14 1.434(7) . ?
C13 C21 1.510(6) . ?
C14 C15 1.440(7) . ?
C15 C16 1.386(7) . ?
C15 C20 1.417(7) . ?
C16 C17 1.413(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.412(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.342(8) . ?
C19 H19 0.9300 . ?
C21 C22 1.374(6) . ?
C21 C26 1.393(6) . ?
C22 C23 1.392(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(7) . ?
C25 C26 1.383(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.380(7) . ?
C27 C28 1.391(6) . ?
C28 C29 1.363(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(7) . ?
C31 C32 1.388(7) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.840(19) 2.44(5) 3.043(6) 130(5) 1_565
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
C20 N1 C1 C14 1.0(6) . . . . ?
C20 N1 C1 C2 176.9(5) . . . . ?
N1 C1 C2 C11 -175.6(5) . . . . ?
C14 C1 C2 C11 -0.1(7) . . . . ?
N1 C1 C2 C3 2.7(8) . . . . ?
C14 C1 C2 C3 178.2(5) . . . . ?
C11 C2 C3 C4 -0.5(8) . . . . ?
C1 C2 C3 C4 -178.8(5) . . . . ?
C2 C3 C4 C5 7.7(9) . . . . ?
C3 C4 C5 C6 171.8(6) . . . . ?
C3 C4 C5 C10 -7.6(10) . . . . ?
C4 C5 C6 C7 -173.6(8) . . . . ?
C10 C5 C6 C7 5.7(12) . . . . ?
C5 C6 C7 C8 -3.2(15) . . . . ?
C6 C7 C8 C9 2.2(15) . . . . ?
C7 C8 C9 C10 -4.0(13) . . . . ?
C8 C9 C10 C5 6.4(10) . . . . ?
C8 C9 C10 C11 177.8(6) . . . . ?
C4 C5 C10 C9 172.3(6) . . . . ?
C6 C5 C10 C9 -7.1(9) . . . . ?
C4 C5 C10 C11 0.4(9) . . . . ?
C6 C5 C10 C11 -179.0(6) . . . . ?
C1 C2 C11 C12 -5.9(7) . . . . ?
C3 C2 C11 C12 175.8(4) . . . . ?
C1 C2 C11 C10 171.8(4) . . . . ?
C3 C2 C11 C10 -6.5(7) . . . . ?
C9 C10 C11 C2 -164.8(5) . . . . ?
C5 C10 C11 C2 6.5(7) . . . . ?
C9 C10 C11 C12 12.7(8) . . . . ?
C5 C10 C11 C12 -175.9(5) . . . . ?
C2 C11 C12 C13 5.8(7) . . . . ?
C10 C11 C12 C13 -171.7(5) . . . . ?
C2 C11 C12 C27 -170.7(5) . . . . ?
C10 C11 C12 C27 11.8(7) . . . . ?
C27 C12 C13 C14 176.9(4) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C27 C12 C13 C21 -4.4(7) . . . . ?
C11 C12 C13 C21 179.1(4) . . . . ?
N1 C1 C14 C13 -177.7(5) . . . . ?
C2 C1 C14 C13 6.1(7) . . . . ?
N1 C1 C14 C15 0.5(6) . . . . ?
C2 C1 C14 C15 -175.8(5) . . . . ?
C12 C13 C14 C1 -6.2(7) . . . . ?
C21 C13 C14 C1 175.0(4) . . . . ?
C12 C13 C14 C15 176.4(6) . . . . ?
C21 C13 C14 C15 -2.5(9) . . . . ?
C1 C14 C15 C16 -179.7(6) . . . . ?
C13 C14 C15 C16 -2.1(11) . . . . ?
C1 C14 C15 C20 -1.7(6) . . . . ?
C13 C14 C15 C20 175.9(6) . . . . ?
C20 C15 C16 C17 2.5(8) . . . . ?
C14 C15 C16 C17 -179.7(6) . . . . ?
C15 C16 C17 C18 -1.6(10) . . . . ?
C16 C17 C18 C19 -0.6(12) . . . . ?
C17 C18 C19 C20 1.7(12) . . . . ?
C18 C19 C20 N1 176.8(6) . . . . ?
C18 C19 C20 C15 -0.6(10) . . . . ?
C1 N1 C20 C19 -179.8(6) . . . . ?
C1 N1 C20 C15 -2.1(6) . . . . ?
C16 C15 C20 C19 -1.5(9) . . . . ?
C14 C15 C20 C19 -179.8(6) . . . . ?
C16 C15 C20 N1 -179.3(5) . . . . ?
C14 C15 C20 N1 2.3(6) . . . . ?
C12 C13 C21 C22 83.1(7) . . . . ?
C14 C13 C21 C22 -98.0(6) . . . . ?
C12 C13 C21 C26 -98.1(6) . . . . ?
C14 C13 C21 C26 80.8(6) . . . . ?
C26 C21 C22 C23 0.3(8) . . . . ?
C13 C21 C22 C23 179.1(5) . . . . ?
C21 C22 C23 C24 -1.5(9) . . . . ?
C33 O1 C24 C25 -179.7(5) . . . . ?
C33 O1 C24 C23 1.4(8) . . . . ?
C22 C23 C24 C25 1.8(8) . . . . ?
C22 C23 C24 O1 -179.3(5) . . . . ?
O1 C24 C25 C26 -180.0(5) . . . . ?
C23 C24 C25 C26 -0.9(9) . . . . ?
C24 C25 C26 C21 -0.3(9) . . . . ?
C22 C21 C26 C25 0.6(9) . . . . ?
C13 C21 C26 C25 -178.3(5) . . . . ?
C13 C12 C27 C32 -105.4(6) . . . . ?
C11 C12 C27 C32 71.1(7) . . . . ?
C13 C12 C27 C28 73.0(7) . . . . ?
C11 C12 C27 C28 -110.5(6) . . . . ?
C32 C27 C28 C29 -3.3(9) . . . . ?
C12 C27 C28 C29 178.2(5) . . . . ?
C27 C28 C29 C30 1.0(9) . . . . ?
C28 C29 C30 C31 1.3(9) . . . . ?
C28 C29 C30 Cl1 -178.6(4) . . . . ?
C29 C30 C31 C32 -1.1(9) . . . . ?
Cl1 C30 C31 C32 178.8(4) . . . . ?
C30 C31 C32 C27 -1.3(9) . . . . ?
C28 C27 C32 C31 3.4(9) . . . . ?
C12 C27 C32 C31 -178.1(5) . . . . ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 PubChem 168352751
