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#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128180.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_7128180
loop_
_publ_author_name
'Niu, Ben'
'Wei, Yin'
'Shi, Min'
_publ_section_title
;
 Palladium catalyzed divergent cycloadditions of
 vinylidenecyclopropane-diesters with methyleneindolinones enabled by
 zwitterionic π-propargyl palladium species.
;
_journal_issue                   39
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4783
_journal_page_last               4786
_journal_paper_doi               10.1039/d1cc01453f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C29 H28 Br N O7'
_chemical_formula_weight         582.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-07-08 deposited with the CCDC.	2021-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.3330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1045(3)
_cell_length_b                   14.6076(4)
_cell_length_c                   14.4910(4)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.752
_cell_measurement_theta_min      4.698
_cell_volume                     2699.18(12)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0597
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40285
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.765
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0065(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0364P)²+1.5871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4107
_reflns_number_total             5280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01453f2.cif
_cod_data_source_block           mo_d8v20301_0m
_cod_depositor_comments
'Adding full bibliography for 7128180--7128181.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128180
_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   0.765
_shelx_estimated_absorpt_t_max   0.822
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_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 0.73781(3) 0.39633(2) 0.53601(2) 0.07132(15) Uani 1 1 d . . . . .
O1 O 0.51578(14) 0.61265(12) 0.04746(12) 0.0535(4) Uani 1 1 d . . . . .
O2 O 0.71026(17) 0.74842(17) 0.37092(15) 0.0818(7) Uani 1 1 d . . . . .
O3 O 0.54654(13) 0.71680(12) 0.29528(13) 0.0566(5) Uani 1 1 d . . . . .
O4 O 0.72474(14) 0.84999(12) 0.14098(16) 0.0659(6) Uani 1 1 d . . . . .
O5 O 0.88180(12) 0.80321(10) 0.12590(12) 0.0448(4) Uani 1 1 d . . . . .
O6 O 0.89401(16) 0.62170(12) 0.33030(15) 0.0673(6) Uani 1 1 d . . . . .
O7 O 0.90932(13) 0.77368(12) 0.32193(12) 0.0531(4) Uani 1 1 d . . . . .
N1 N 0.47236(14) 0.52434(12) 0.16339(13) 0.0391(4) Uani 1 1 d . . . . .
C1 C 0.52267(17) 0.49358(15) 0.25448(16) 0.0381(5) Uani 1 1 d . . . . .
C2 C 0.4808(2) 0.43954(18) 0.31417(19) 0.0531(6) Uani 1 1 d . . . . .
H2 H 0.4108 0.4217 0.2982 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5464(2) 0.41275(19) 0.39853(19) 0.0576(7) Uani 1 1 d . . . . .
H3 H 0.5206 0.3763 0.4407 0.069 Uiso 1 1 calc R U . . .
C4 C 0.6501(2) 0.43978(17) 0.42065(17) 0.0477(6) Uani 1 1 d . . . . .
C5 C 0.69196(18) 0.49601(15) 0.36156(15) 0.0394(5) Uani 1 1 d . . . . .
H5 H 0.7618 0.5143 0.3779 0.047 Uiso 1 1 calc R U . . .
C6 C 0.62618(16) 0.52370(14) 0.27772(15) 0.0336(5) Uani 1 1 d . . . . .
C7 C 0.64580(16) 0.58084(14) 0.19622(15) 0.0330(5) Uani 1 1 d . . . . .
C8 C 0.53784(17) 0.57539(15) 0.12438(15) 0.0378(5) Uani 1 1 d . . . . .
C9 C 0.73279(17) 0.54451(14) 0.15195(15) 0.0365(5) Uani 1 1 d . . . . .
C10 C 0.74399(19) 0.45788(16) 0.13642(17) 0.0442(6) Uani 1 1 d . . . . .
C11 C 0.7491(3) 0.3715(2) 0.1203(3) 0.0716(9) Uani 1 1 d . . . . .
C12 C 0.79737(19) 0.62256(15) 0.12880(18) 0.0434(5) Uani 1 1 d . . . . .
H12A H 0.7716 0.6421 0.0636 0.052 Uiso 1 1 calc R U . . .
H12B H 0.8703 0.6046 0.1378 0.052 Uiso 1 1 calc R U . . .
C13 C 0.78568(16) 0.70047(14) 0.19848(15) 0.0344(5) Uani 1 1 d . . . . .
C14 C 0.67328(16) 0.68512(14) 0.21284(15) 0.0336(5) Uani 1 1 d . . . . .
H14 H 0.6263 0.7179 0.1609 0.040 Uiso 1 1 calc R U . . .
C15 C 0.64901(19) 0.72102(16) 0.30279(18) 0.0439(6) Uani 1 1 d . . . . .
C16 C 0.5080(3) 0.7419(3) 0.3778(3) 0.0909(12) Uani 1 1 d . . . . .
H16A H 0.4362 0.7231 0.3688 0.136 Uiso 1 1 calc R U . . .
H16B H 0.5127 0.8070 0.3864 0.136 Uiso 1 1 calc R U . . .
H16C H 0.5495 0.7122 0.4329 0.136 Uiso 1 1 calc R U . . .
C17 C 0.79225(17) 0.79359(15) 0.15275(16) 0.0379(5) Uani 1 1 d . . . . .
C18 C 0.9011(2) 0.89252(16) 0.0887(2) 0.0528(7) Uani 1 1 d . . . . .
H18A H 0.8648 0.9396 0.1158 0.063 Uiso 1 1 calc R U . . .
H18B H 0.8753 0.8935 0.0203 0.063 Uiso 1 1 calc R U . . .
C19 C 1.0149(3) 0.9102(2) 0.1133(3) 0.0789(10) Uani 1 1 d . . . . .
H19A H 1.0503 0.8634 0.0861 0.118 Uiso 1 1 calc R U . . .
H19B H 1.0398 0.9098 0.1810 0.118 Uiso 1 1 calc R U . . .
H19C H 1.0287 0.9688 0.0889 0.118 Uiso 1 1 calc R U . . .
C20 C 0.86898(17) 0.69315(16) 0.29114(17) 0.0436(5) Uani 1 1 d . . . . .
C21 C 0.9812(3) 0.7762(2) 0.4151(2) 0.0742(9) Uani 1 1 d . . . . .
H21A H 1.0471 0.7475 0.4123 0.089 Uiso 1 1 calc R U . . .
H21B H 0.9513 0.7430 0.4606 0.089 Uiso 1 1 calc R U . . .
C22 C 0.9991(3) 0.8723(3) 0.4447(2) 0.0886(11) Uani 1 1 d . . . . .
H22A H 1.0231 0.9058 0.3968 0.133 Uiso 1 1 calc R U . . .
H22B H 1.0511 0.8752 0.5034 0.133 Uiso 1 1 calc R U . . .
H22C H 0.9348 0.8985 0.4533 0.133 Uiso 1 1 calc R U . . .
C23 C 0.36340(17) 0.50485(17) 0.11676(17) 0.0461(6) Uani 1 1 d . . . . .
H23A H 0.3482 0.4413 0.1279 0.055 Uiso 1 1 calc R U . . .
H23B H 0.3541 0.5131 0.0489 0.055 Uiso 1 1 calc R U . . .
C24 C 0.28658(18) 0.56504(17) 0.15108(16) 0.0430(5) Uani 1 1 d . . . . .
C25 C 0.20535(19) 0.5282(2) 0.18580(19) 0.0552(7) Uani 1 1 d . . . . .
H25 H 0.1998 0.4650 0.1907 0.066 Uiso 1 1 calc R U . . .
C26 C 0.1325(2) 0.5841(2) 0.2131(2) 0.0649(8) Uani 1 1 d . . . . .
H26 H 0.0786 0.5584 0.2364 0.078 Uiso 1 1 calc R U . . .
C27 C 0.1394(2) 0.6766(2) 0.2062(2) 0.0661(8) Uani 1 1 d . . . . .
H27 H 0.0895 0.7140 0.2235 0.079 Uiso 1 1 calc R U . . .
C28 C 0.2202(2) 0.7147(2) 0.1734(2) 0.0661(8) Uani 1 1 d . . . . .
H28 H 0.2257 0.7780 0.1697 0.079 Uiso 1 1 calc R U . . .
C29 C 0.2931(2) 0.65957(18) 0.1461(2) 0.0561(7) Uani 1 1 d . . . . .
H29 H 0.3475 0.6860 0.1241 0.067 Uiso 1 1 calc R U . . .
H11A H 0.793(3) 0.337(2) 0.169(2) 0.089(11) Uiso 1 1 d . . . . .
H11B H 0.708(3) 0.348(3) 0.059(3) 0.106(13) Uiso 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'
Br Br -0.2901 2.4595 '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'
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 O3 C16 117.5(2) . . ?
C17 O5 C18 116.42(17) . . ?
C20 O7 C21 117.2(2) . . ?
C8 N1 C1 111.26(18) . . ?
C8 N1 C23 124.06(19) . . ?
C1 N1 C23 124.68(18) . . ?
C2 C1 C6 122.5(2) . . ?
C2 C1 N1 127.2(2) . . ?
C6 C1 N1 110.24(18) . . ?
C1 C2 C3 117.6(2) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 122.3(2) . . ?
C3 C4 Br1 118.08(18) . . ?
C5 C4 Br1 119.62(18) . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C5 C6 C1 119.81(19) . . ?
C5 C6 C7 131.64(19) . . ?
C1 C6 C7 108.46(18) . . ?
C6 C7 C9 114.41(17) . . ?
C6 C7 C8 101.66(16) . . ?
C9 C7 C8 110.71(17) . . ?
C6 C7 C14 119.25(17) . . ?
C9 C7 C14 103.56(16) . . ?
C8 C7 C14 107.08(16) . . ?
O1 C8 N1 126.2(2) . . ?
O1 C8 C7 125.4(2) . . ?
N1 C8 C7 108.37(18) . . ?
C10 C9 C12 127.4(2) . . ?
C10 C9 C7 122.5(2) . . ?
C12 C9 C7 110.09(17) . . ?
C11 C10 C9 176.6(3) . . ?
C10 C11 H11A 116(2) . . ?
C10 C11 H11B 117(2) . . ?
H11A C11 H11B 126(3) . . ?
C9 C12 C13 105.41(17) . . ?
C9 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
C9 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C17 C13 C20 110.14(18) . . ?
C17 C13 C14 109.75(17) . . ?
C20 C13 C14 112.37(17) . . ?
C17 C13 C12 110.34(17) . . ?
C20 C13 C12 111.28(18) . . ?
C14 C13 C12 102.75(17) . . ?
C15 C14 C13 117.56(18) . . ?
C15 C14 C7 112.56(17) . . ?
C13 C14 C7 108.11(16) . . ?
C15 C14 H14 105.9 . . ?
C13 C14 H14 105.9 . . ?
C7 C14 H14 105.9 . . ?
O2 C15 O3 124.2(2) . . ?
O2 C15 C14 126.8(2) . . ?
O3 C15 C14 109.0(2) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 O5 124.2(2) . . ?
O4 C17 C13 124.4(2) . . ?
O5 C17 C13 111.38(18) . . ?
O5 C18 C19 108.6(2) . . ?
O5 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
O5 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 O7 124.8(2) . . ?
O6 C20 C13 122.7(2) . . ?
O7 C20 C13 112.52(19) . . ?
O7 C21 C22 108.7(2) . . ?
O7 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O7 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 112.98(19) . . ?
N1 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N1 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C29 C24 C25 117.9(2) . . ?
C29 C24 C23 120.7(2) . . ?
C25 C24 C23 121.4(2) . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.9(3) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
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 C4 1.906(2) . ?
O1 C8 1.214(3) . ?
O2 C15 1.189(3) . ?
O3 C15 1.323(3) . ?
O3 C16 1.448(3) . ?
O4 C17 1.192(3) . ?
O5 C17 1.326(3) . ?
O5 C18 1.456(3) . ?
O6 C20 1.197(3) . ?
O7 C20 1.324(3) . ?
O7 C21 1.458(3) . ?
N1 C8 1.355(3) . ?
N1 C1 1.406(3) . ?
N1 C23 1.460(3) . ?
C1 C2 1.375(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(3) . ?
C5 C6 1.378(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.516(3) . ?
C7 C9 1.526(3) . ?
C7 C8 1.553(3) . ?
C7 C14 1.571(3) . ?
C9 C10 1.300(3) . ?
C9 C12 1.503(3) . ?
C10 C11 1.287(4) . ?
C11 H11A 0.95(3) . ?
C11 H11B 0.99(4) . ?
C12 C13 1.552(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C17 1.524(3) . ?
C13 C20 1.527(3) . ?
C13 C14 1.551(3) . ?
C14 C15 1.505(3) . ?
C14 H14 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 C19 1.473(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.470(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.505(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C29 1.386(4) . ?
C24 C25 1.387(3) . ?
C25 C26 1.382(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.359(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.376(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
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
C19 H19C O6 0.96 2.62 3.345(3) 133.1 2_755
C18 H18A Br1 0.97 2.99 3.731(3) 133.8 4_575
C16 H16B O1 0.96 2.60 3.234(4) 123.4 4_576
C14 H14 O1 0.98 2.46 2.974(3) 112.1 .
C5 H5 O6 0.93 2.55 3.338(3) 143.0 .
C2 H2 O4 0.93 2.40 3.193(3) 143.4 2_645
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
C8 N1 C1 C2 -179.2(2) . . . . ?
C23 N1 C1 C2 1.4(4) . . . . ?
C8 N1 C1 C6 -0.8(3) . . . . ?
C23 N1 C1 C6 179.8(2) . . . . ?
C6 C1 C2 C3 -2.1(4) . . . . ?
N1 C1 C2 C3 176.1(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C2 C3 C4 Br1 -177.5(2) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
Br1 C4 C5 C6 178.30(17) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C4 C5 C6 C7 -177.3(2) . . . . ?
C2 C1 C6 C5 2.8(3) . . . . ?
N1 C1 C6 C5 -175.61(19) . . . . ?
C2 C1 C6 C7 179.7(2) . . . . ?
N1 C1 C6 C7 1.2(2) . . . . ?
C5 C6 C7 C9 55.9(3) . . . . ?
C1 C6 C7 C9 -120.5(2) . . . . ?
C5 C6 C7 C8 175.2(2) . . . . ?
C1 C6 C7 C8 -1.2(2) . . . . ?
C5 C6 C7 C14 -67.5(3) . . . . ?
C1 C6 C7 C14 116.2(2) . . . . ?
C1 N1 C8 O1 -178.3(2) . . . . ?
C23 N1 C8 O1 1.1(4) . . . . ?
C1 N1 C8 C7 0.0(2) . . . . ?
C23 N1 C8 C7 179.44(19) . . . . ?
C6 C7 C8 O1 179.0(2) . . . . ?
C9 C7 C8 O1 -59.0(3) . . . . ?
C14 C7 C8 O1 53.2(3) . . . . ?
C6 C7 C8 N1 0.7(2) . . . . ?
C9 C7 C8 N1 122.63(19) . . . . ?
C14 C7 C8 N1 -125.13(18) . . . . ?
C6 C7 C9 C10 41.4(3) . . . . ?
C8 C7 C9 C10 -72.8(3) . . . . ?
C14 C7 C9 C10 172.8(2) . . . . ?
C6 C7 C9 C12 -139.98(19) . . . . ?
C8 C7 C9 C12 105.9(2) . . . . ?
C14 C7 C9 C12 -8.6(2) . . . . ?
C10 C9 C12 C13 -155.6(2) . . . . ?
C7 C9 C12 C13 25.8(2) . . . . ?
C9 C12 C13 C17 -148.74(19) . . . . ?
C9 C12 C13 C20 88.7(2) . . . . ?
C9 C12 C13 C14 -31.8(2) . . . . ?
C17 C13 C14 C15 -86.8(2) . . . . ?
C20 C13 C14 C15 36.1(3) . . . . ?
C12 C13 C14 C15 155.81(19) . . . . ?
C17 C13 C14 C7 144.43(17) . . . . ?
C20 C13 C14 C7 -92.7(2) . . . . ?
C12 C13 C14 C7 27.0(2) . . . . ?
C6 C7 C14 C15 -15.1(3) . . . . ?
C9 C7 C14 C15 -143.58(19) . . . . ?
C8 C7 C14 C15 99.4(2) . . . . ?
C6 C7 C14 C13 116.44(19) . . . . ?
C9 C7 C14 C13 -12.0(2) . . . . ?
C8 C7 C14 C13 -129.08(17) . . . . ?
C16 O3 C15 O2 -4.0(4) . . . . ?
C16 O3 C15 C14 175.4(2) . . . . ?
C13 C14 C15 O2 -11.8(4) . . . . ?
C7 C14 C15 O2 114.9(3) . . . . ?
C13 C14 C15 O3 168.81(18) . . . . ?
C7 C14 C15 O3 -64.6(2) . . . . ?
C18 O5 C17 O4 6.4(4) . . . . ?
C18 O5 C17 C13 -174.85(19) . . . . ?
C20 C13 C17 O4 -115.7(3) . . . . ?
C14 C13 C17 O4 8.5(3) . . . . ?
C12 C13 C17 O4 121.0(3) . . . . ?
C20 C13 C17 O5 65.6(2) . . . . ?
C14 C13 C17 O5 -170.21(18) . . . . ?
C12 C13 C17 O5 -57.7(2) . . . . ?
C17 O5 C18 C19 148.0(2) . . . . ?
C21 O7 C20 O6 -6.8(4) . . . . ?
C21 O7 C20 C13 173.4(2) . . . . ?
C17 C13 C20 O6 -164.5(2) . . . . ?
C14 C13 C20 O6 72.8(3) . . . . ?
C12 C13 C20 O6 -41.8(3) . . . . ?
C17 C13 C20 O7 15.3(3) . . . . ?
C14 C13 C20 O7 -107.4(2) . . . . ?
C12 C13 C20 O7 138.01(19) . . . . ?
C20 O7 C21 C22 -168.0(3) . . . . ?
C8 N1 C23 C24 -100.1(3) . . . . ?
C1 N1 C23 C24 79.3(3) . . . . ?
N1 C23 C24 C29 56.6(3) . . . . ?
N1 C23 C24 C25 -125.4(2) . . . . ?
C29 C24 C25 C26 1.0(4) . . . . ?
C23 C24 C25 C26 -177.1(2) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C27 C28 C29 C24 0.0(4) . . . . ?
C25 C24 C29 C28 -1.0(4) . . . . ?
C23 C24 C29 C28 177.0(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352683
