#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:53:32 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260688 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/72/7127243.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_7127243
loop_
_publ_author_name
'Zhang, Dong'
'Dong, Shunxi'
'He, Qianwen'
'Luo, Yao'
'Liu, Yun'
'Liu, Xiaohua'
'Feng, Xiaoming'
_publ_section_title
;
 Enantioselective dicarbofunctionalization of (E)-alkenyloxindoles
 with pyridinium salts by chiral Lewis acid/photo relay catalysis.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12757
_journal_page_last               12760
_journal_paper_doi               10.1039/d0cc05621a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C27 H27 Br N2 O4'
_chemical_formula_sum            'C27 H27 Br N2 O4'
_chemical_formula_weight         523.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.208(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.8518(7)
_cell_length_b                   10.5122(3)
_cell_length_c                   22.7425(8)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.49
_cell_volume                     4962.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67568
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.487
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: EA, Hexane'
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5714
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.569
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0190P)²+17.5482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4274
_reflns_number_total             5714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05621a2.cif
_cod_data_source_block           zhd020
_cod_depositor_comments
'Adding full bibliography for 7127240--7127244.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127243
_shelx_shelxl_version_number     2018/3
_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   0.506
_shelx_estimated_absorpt_t_max   0.863
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Br Br 0.20142(2) 0.51541(3) 0.63864(2) 0.03925(11) Uani 1 1 d . . . . .
O1 O 0.43707(10) 0.70180(19) 0.59392(10) 0.0298(5) Uani 1 1 d . . . . .
O2 O 0.41858(15) 0.6145(3) 0.50004(11) 0.0618(8) Uani 1 1 d . . . . .
O3 O 0.26601(10) 0.58083(18) 0.49801(9) 0.0294(5) Uani 1 1 d . . . . .
N1 N 0.32526(12) 0.2831(2) 0.58182(12) 0.0303(6) Uani 1 1 d D . . . .
N2 N 0.29100(11) 0.7181(2) 0.58071(11) 0.0242(5) Uani 1 1 d D . . . .
H2N H 0.2710(15) 0.785(2) 0.5602(14) 0.037(9) Uiso 1 1 d D . . . .
C1 C 0.46052(15) 0.8256(3) 0.57779(16) 0.0403(8) Uani 1 1 d D . . . .
C2A C 0.4797(5) 0.8925(9) 0.6418(4) 0.0443(8) Uani 0.529(15) 1 d D . P A 1
H2AA H 0.509591 0.838076 0.672762 0.066 Uiso 0.529(15) 1 calc R U P A 1
H2AB H 0.441050 0.907671 0.653937 0.066 Uiso 0.529(15) 1 calc R U P A 1
H2AC H 0.500633 0.973810 0.639276 0.066 Uiso 0.529(15) 1 calc R U P A 1
C3A C 0.4074(4) 0.9007(9) 0.5319(5) 0.0443(8) Uani 0.529(15) 1 d D . P A 1
H3AA H 0.368544 0.899057 0.544693 0.066 Uiso 0.529(15) 1 calc R U P A 1
H3AB H 0.397880 0.862582 0.490648 0.066 Uiso 0.529(15) 1 calc R U P A 1
H3AC H 0.421404 0.988915 0.530584 0.066 Uiso 0.529(15) 1 calc R U P A 1
C4A C 0.5249(5) 0.7917(9) 0.5657(6) 0.0443(8) Uani 0.529(15) 1 d D . P A 1
H4AA H 0.554036 0.750466 0.602480 0.066 Uiso 0.529(15) 1 calc R U P A 1
H4AB H 0.544946 0.869631 0.556754 0.066 Uiso 0.529(15) 1 calc R U P A 1
H4AC H 0.516173 0.733753 0.530304 0.066 Uiso 0.529(15) 1 calc R U P A 1
C2B C 0.4608(5) 0.9095(9) 0.6303(5) 0.0443(8) Uani 0.471(15) 1 d D . P A 2
H2BA H 0.486933 0.870661 0.669220 0.066 Uiso 0.471(15) 1 calc R U P A 2
H2BB H 0.416549 0.920897 0.631195 0.066 Uiso 0.471(15) 1 calc R U P A 2
H2BC H 0.478986 0.992447 0.625240 0.066 Uiso 0.471(15) 1 calc R U P A 2
C3B C 0.4130(5) 0.8716(10) 0.5148(5) 0.0443(8) Uani 0.471(15) 1 d D . P A 2
H3BA H 0.368775 0.868577 0.516676 0.066 Uiso 0.471(15) 1 calc R U P A 2
H3BB H 0.416611 0.816003 0.481492 0.066 Uiso 0.471(15) 1 calc R U P A 2
H3BC H 0.423622 0.959080 0.506769 0.066 Uiso 0.471(15) 1 calc R U P A 2
C4B C 0.5220(5) 0.8211(10) 0.5640(7) 0.0443(8) Uani 0.471(15) 1 d D . P A 2
H4BA H 0.550719 0.758988 0.591184 0.066 Uiso 0.471(15) 1 calc R U P A 2
H4BB H 0.542240 0.905303 0.570813 0.066 Uiso 0.471(15) 1 calc R U P A 2
H4BC H 0.513955 0.795984 0.520706 0.066 Uiso 0.471(15) 1 calc R U P A 2
C5 C 0.41874(14) 0.6083(3) 0.55301(14) 0.0308(7) Uani 1 1 d . . . . .
C6 C 0.39710(13) 0.4905(3) 0.57990(12) 0.0230(6) Uani 1 1 d . . . . .
H6A H 0.384480 0.426226 0.545796 0.028 Uiso 1 1 calc R U . . .
C7 C 0.45355(14) 0.4319(3) 0.63166(13) 0.0275(6) Uani 1 1 d D . . . .
H7A H 0.436844 0.389173 0.662324 0.033 Uiso 0.530(3) 1 calc R U P B 1
H7B H 0.483477 0.499976 0.653190 0.033 Uiso 0.530(3) 1 calc R U P B 1
H7C H 0.470325 0.495875 0.664711 0.033 Uiso 0.470(3) 1 calc R U P B 2
H7D H 0.437428 0.358657 0.649915 0.033 Uiso 0.470(3) 1 calc R U P B 2
C8A C 0.4904(3) 0.3332(6) 0.6037(3) 0.0270(10) Uani 0.530(3) 1 d D . P A 1
H8AA H 0.502529 0.375080 0.569443 0.032 Uiso 0.530(3) 1 calc R U P B 1
O4A O 0.4528(2) 0.2220(4) 0.5797(2) 0.0391(8) Uani 0.530(3) 1 d D . P A 1
H4OA H 0.412(3) 0.198(8) 0.594(5) 0.17(5) Uiso 0.530(3) 1 d D . P B 1
C8B C 0.5087(3) 0.3870(7) 0.6084(3) 0.0270(10) Uani 0.470(3) 1 d D . P A 2
H8BA H 0.489145 0.329326 0.572500 0.032 Uiso 0.470(3) 1 calc R U P B 2
O4B O 0.5359(2) 0.4921(4) 0.5852(2) 0.0391(8) Uani 0.470(3) 1 d D . P A 2
H4OB H 0.527(5) 0.436(8) 0.544(3) 0.09(3) Uiso 0.470(3) 1 d D . P B 2
C11 C 0.29993(13) 0.3867(3) 0.59964(12) 0.0237(6) Uani 1 1 d . . . . .
C12 C 0.24151(14) 0.3768(3) 0.61212(14) 0.0285(6) Uani 1 1 d . . . . .
C13 C 0.20920(16) 0.2616(3) 0.60473(16) 0.0368(7) Uani 1 1 d . . . . .
H13A H 0.169314 0.255090 0.613023 0.044 Uiso 1 1 calc R U . . .
C14 C 0.23522(16) 0.1570(3) 0.58535(15) 0.0373(8) Uani 1 1 d . . . . .
H14A H 0.213685 0.077212 0.579158 0.045 Uiso 1 1 calc R U . . .
C15 C 0.29376(17) 0.1720(3) 0.57522(15) 0.0372(8) Uani 1 1 d . . . . .
H15A H 0.312812 0.099706 0.562888 0.045 Uiso 1 1 calc R U . . .
C21 C 0.29238(13) 0.6055(3) 0.55300(13) 0.0226(6) Uani 1 1 d . . . . .
C22 C 0.33604(13) 0.5130(2) 0.60086(12) 0.0211(5) Uani 1 1 d . . . . .
C23 C 0.34963(13) 0.5906(3) 0.65971(12) 0.0214(5) Uani 1 1 d . . . . .
C24 C 0.38083(14) 0.5610(3) 0.72097(13) 0.0267(6) Uani 1 1 d . . . . .
H24A H 0.397638 0.478126 0.732437 0.032 Uiso 1 1 calc R U . . .
C25 C 0.38713(16) 0.6550(3) 0.76554(14) 0.0349(7) Uani 1 1 d . . . . .
H25A H 0.408758 0.635933 0.807770 0.042 Uiso 1 1 calc R U . . .
C26 C 0.36262(16) 0.7751(3) 0.74953(15) 0.0356(7) Uani 1 1 d . . . . .
H26A H 0.367990 0.837868 0.780806 0.043 Uiso 1 1 calc R U . . .
C27 C 0.32999(14) 0.8062(3) 0.68808(14) 0.0296(6) Uani 1 1 d . . . . .
H27A H 0.312669 0.888788 0.676732 0.036 Uiso 1 1 calc R U . . .
C28 C 0.32397(13) 0.7119(3) 0.64454(13) 0.0223(6) Uani 1 1 d . . . . .
C31A C 0.5515(3) 0.2972(14) 0.6546(5) 0.031(3) Uani 0.529(15) 1 d DG . P A 1
C32A C 0.5506(4) 0.2133(13) 0.7016(5) 0.035(2) Uani 0.529(15) 1 d G . P A 1
H32A H 0.510767 0.180995 0.703756 0.042 Uiso 0.529(15) 1 calc R U P A 1
C33A C 0.6080(6) 0.1765(10) 0.7453(4) 0.053(3) Uani 0.529(15) 1 d G . P A 1
H33A H 0.607386 0.119181 0.777409 0.064 Uiso 0.529(15) 1 calc R U P A 1
C34A C 0.6663(4) 0.2238(12) 0.7421(4) 0.056(3) Uani 0.529(15) 1 d G . P A 1
H34A H 0.705519 0.198656 0.772023 0.067 Uiso 0.529(15) 1 calc R U P A 1
C35A C 0.6672(3) 0.3077(12) 0.6952(5) 0.059(3) Uani 0.529(15) 1 d G . P A 1
H35A H 0.707034 0.339946 0.692983 0.071 Uiso 0.529(15) 1 calc R U P A 1
C36A C 0.6098(5) 0.3444(11) 0.6514(5) 0.043(2) Uani 0.529(15) 1 d G . P A 1
H36A H 0.610416 0.401761 0.619328 0.052 Uiso 0.529(15) 1 calc R U P A 1
C31B C 0.5615(5) 0.3107(15) 0.6551(6) 0.030(3) Uani 0.471(15) 1 d DG . P A 2
C32B C 0.5413(3) 0.2157(14) 0.6873(7) 0.040(3) Uani 0.471(15) 1 d G . P A 2
H32B H 0.496846 0.195309 0.676985 0.049 Uiso 0.471(15) 1 calc R U P A 2
C33B C 0.5862(5) 0.1504(10) 0.7347(5) 0.042(3) Uani 0.471(15) 1 d G . P A 2
H33B H 0.572376 0.085450 0.756718 0.051 Uiso 0.471(15) 1 calc R U P A 2
C34B C 0.6512(4) 0.1802(10) 0.7498(4) 0.042(3) Uani 0.471(15) 1 d G . P A 2
H34B H 0.681909 0.135594 0.782212 0.050 Uiso 0.471(15) 1 calc R U P A 2
C35B C 0.6714(3) 0.2752(9) 0.7176(5) 0.036(3) Uani 0.471(15) 1 d G . P A 2
H35B H 0.715913 0.295598 0.727973 0.043 Uiso 0.471(15) 1 calc R U P A 2
C36B C 0.6266(5) 0.3405(11) 0.6703(6) 0.039(3) Uani 0.471(15) 1 d G . P A 2
H36B H 0.640384 0.405458 0.648240 0.047 Uiso 0.471(15) 1 calc R U P A 2
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'
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
C5 O1 C1 121.9(2) . . ?
C15 N1 C11 119.7(3) . . ?
C21 N2 C28 111.3(2) . . ?
C4B C1 C2B 114.6(7) . . ?
C4B C1 O1 115.6(5) . . ?
C2B C1 O1 103.7(5) . . ?
O1 C1 C3A 112.1(4) . . ?
O1 C1 C2A 100.2(4) . . ?
C3A C1 C2A 109.5(5) . . ?
O1 C1 C4A 104.1(4) . . ?
C3A C1 C4A 122.5(7) . . ?
C2A C1 C4A 106.0(6) . . ?
C4B C1 C3B 101.8(8) . . ?
C2B C1 C3B 112.9(5) . . ?
O1 C1 C3B 108.4(4) . . ?
O2 C5 O1 124.5(3) . . ?
O2 C5 C6 122.8(3) . . ?
O1 C5 C6 112.7(2) . . ?
C5 C6 C7 110.9(2) . . ?
C5 C6 C22 113.6(2) . . ?
C7 C6 C22 112.4(2) . . ?
C8B C7 C6 112.8(3) . . ?
C6 C7 C8A 110.2(3) . . ?
O4A C8A C31A 110.5(7) . . ?
O4A C8A C7 112.9(5) . . ?
C31A C8A C7 107.3(8) . . ?
O4B C8B C31B 110.5(7) . . ?
O4B C8B C7 110.6(5) . . ?
C31B C8B C7 115.3(8) . . ?
N1 C11 C12 119.4(3) . . ?
N1 C11 C22 116.6(2) . . ?
C12 C11 C22 123.9(2) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 Br 116.3(2) . . ?
C11 C12 Br 123.4(2) . . ?
C14 C13 C12 119.5(3) . . ?
C13 C14 C15 117.5(3) . . ?
N1 C15 C14 123.5(3) . . ?
O3 C21 N2 126.1(3) . . ?
O3 C21 C22 125.0(2) . . ?
N2 C21 C22 108.8(2) . . ?
C23 C22 C11 116.0(2) . . ?
C23 C22 C21 101.0(2) . . ?
C11 C22 C21 109.2(2) . . ?
C23 C22 C6 113.5(2) . . ?
C11 C22 C6 110.1(2) . . ?
C21 C22 C6 106.1(2) . . ?
C24 C23 C28 119.3(3) . . ?
C24 C23 C22 131.9(2) . . ?
C28 C23 C22 108.7(2) . . ?
C23 C24 C25 118.7(3) . . ?
C26 C25 C24 121.2(3) . . ?
C25 C26 C27 121.0(3) . . ?
C28 C27 C26 117.1(3) . . ?
C27 C28 C23 122.7(3) . . ?
C27 C28 N2 127.7(3) . . ?
C23 C28 N2 109.6(2) . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A C8A 121.6(7) . . ?
C36A C31A C8A 118.2(7) . . ?
C33A C32A C31A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C32B C31B C36B 120.0 . . ?
C32B C31B C8B 116.6(8) . . ?
C36B C31B C8B 123.1(8) . . ?
C31B C32B C33B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
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
Br C12 1.894(3) . ?
O1 C5 1.327(4) . ?
O1 C1 1.486(4) . ?
O2 C5 1.205(4) . ?
O3 C21 1.230(3) . ?
N1 C15 1.340(4) . ?
N1 C11 1.341(4) . ?
N2 C21 1.346(3) . ?
N2 C28 1.406(4) . ?
C1 C4B 1.473(10) . ?
C1 C2B 1.484(9) . ?
C1 C3A 1.518(8) . ?
C1 C2A 1.553(9) . ?
C1 C4A 1.556(9) . ?
C1 C3B 1.560(9) . ?
C5 C6 1.520(4) . ?
C6 C7 1.542(4) . ?
C6 C22 1.569(4) . ?
C7 C8B 1.533(8) . ?
C7 C8A 1.564(7) . ?
C8A O4A 1.435(7) . ?
C8A C31A 1.517(7) . ?
C8B O4B 1.432(8) . ?
C8B C31B 1.528(9) . ?
C11 C12 1.396(4) . ?
C11 C22 1.540(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.373(5) . ?
C14 C15 1.378(5) . ?
C21 C22 1.546(4) . ?
C22 C23 1.515(4) . ?
C23 C24 1.382(4) . ?
C23 C28 1.392(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.375(5) . ?
C26 C27 1.395(4) . ?
C27 C28 1.378(4) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
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
C5 O1 C1 C4B -66.4(8) . . . . ?
C5 O1 C1 C2B 167.2(5) . . . . ?
C5 O1 C1 C3A 68.0(6) . . . . ?
C5 O1 C1 C2A -175.8(4) . . . . ?
C5 O1 C1 C4A -66.3(6) . . . . ?
C5 O1 C1 C3B 47.1(6) . . . . ?
C1 O1 C5 O2 -0.8(5) . . . . ?
C1 O1 C5 C6 179.6(2) . . . . ?
O2 C5 C6 C7 115.9(3) . . . . ?
O1 C5 C6 C7 -64.5(3) . . . . ?
O2 C5 C6 C22 -116.3(3) . . . . ?
O1 C5 C6 C22 63.3(3) . . . . ?
C5 C6 C7 C8B -62.1(4) . . . . ?
C22 C6 C7 C8B 169.5(4) . . . . ?
C5 C6 C7 C8A -89.3(4) . . . . ?
C22 C6 C7 C8A 142.3(3) . . . . ?
C6 C7 C8A O4A -67.9(5) . . . . ?
C6 C7 C8A C31A 170.2(5) . . . . ?
C6 C7 C8B O4B 62.4(6) . . . . ?
C6 C7 C8B C31B -171.4(7) . . . . ?
C15 N1 C11 C12 1.1(4) . . . . ?
C15 N1 C11 C22 -175.0(3) . . . . ?
N1 C11 C12 C13 -1.6(4) . . . . ?
C22 C11 C12 C13 174.3(3) . . . . ?
N1 C11 C12 Br 179.1(2) . . . . ?
C22 C11 C12 Br -5.1(4) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
Br C12 C13 C14 179.7(2) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C11 N1 C15 C14 0.5(5) . . . . ?
C13 C14 C15 N1 -1.7(5) . . . . ?
C28 N2 C21 O3 177.6(3) . . . . ?
C28 N2 C21 C22 -5.7(3) . . . . ?
N1 C11 C22 C23 -130.5(3) . . . . ?
C12 C11 C22 C23 53.5(4) . . . . ?
N1 C11 C22 C21 116.2(3) . . . . ?
C12 C11 C22 C21 -59.7(3) . . . . ?
N1 C11 C22 C6 0.1(3) . . . . ?
C12 C11 C22 C6 -175.8(3) . . . . ?
O3 C21 C22 C23 -175.9(3) . . . . ?
N2 C21 C22 C23 7.3(3) . . . . ?
O3 C21 C22 C11 -53.2(4) . . . . ?
N2 C21 C22 C11 130.0(2) . . . . ?
O3 C21 C22 C6 65.4(3) . . . . ?
N2 C21 C22 C6 -111.4(2) . . . . ?
C5 C6 C22 C23 -73.2(3) . . . . ?
C7 C6 C22 C23 53.8(3) . . . . ?
C5 C6 C22 C11 154.9(2) . . . . ?
C7 C6 C22 C11 -78.1(3) . . . . ?
C5 C6 C22 C21 36.8(3) . . . . ?
C7 C6 C22 C21 163.8(2) . . . . ?
C11 C22 C23 C24 55.4(4) . . . . ?
C21 C22 C23 C24 173.3(3) . . . . ?
C6 C22 C23 C24 -73.6(4) . . . . ?
C11 C22 C23 C28 -124.3(3) . . . . ?
C21 C22 C23 C28 -6.4(3) . . . . ?
C6 C22 C23 C28 106.7(3) . . . . ?
C28 C23 C24 C25 -1.7(4) . . . . ?
C22 C23 C24 C25 178.6(3) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C26 C27 C28 C23 -0.9(4) . . . . ?
C26 C27 C28 N2 176.9(3) . . . . ?
C24 C23 C28 C27 2.0(4) . . . . ?
C22 C23 C28 C27 -178.2(3) . . . . ?
C24 C23 C28 N2 -176.1(2) . . . . ?
C22 C23 C28 N2 3.6(3) . . . . ?
C21 N2 C28 C27 -176.7(3) . . . . ?
C21 N2 C28 C23 1.4(3) . . . . ?
O4A C8A C31A C32A -46.3(10) . . . . ?
C7 C8A C31A C32A 77.2(9) . . . . ?
O4A C8A C31A C36A 129.9(7) . . . . ?
C7 C8A C31A C36A -106.6(8) . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C8A C31A C32A C33A 176.1(13) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
C8A C31A C36A C35A -176.3(13) . . . . ?
O4B C8B C31B C32B 172.0(7) . . . . ?
C7 C8B C31B C32B 45.7(11) . . . . ?
O4B C8B C31B C36B -1.7(14) . . . . ?
C7 C8B C31B C36B -127.9(9) . . . . ?
C36B C31B C32B C33B 0.0 . . . . ?
C8B C31B C32B C33B -173.8(14) . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C31B 0.0 . . . . ?
C32B C31B C36B C35B 0.0 . . . . ?
C8B C31B C36B C35B 173.4(15) . . . . ?
