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#$Date: 2024-10-06 07:53:21 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133678.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_7133678
loop_
_publ_author_name
'Yang, Zun'
'Jiang, Zheng'
'Tan, Zheng'
'Yu, Han'
'Feng, Xiaoming'
'Liu, Xiaohua'
_publ_section_title
;
 Asymmetric catalytic concise synthesis of 3-(3-indolomethyl)-oxindoles
 for the construction of trigolute analogs.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10926
_journal_page_last               10929
_journal_paper_doi               10.1039/d4cc03327b
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29 H24 N2 O6, C H Cl3'
_chemical_formula_sum            'C30 H25 Cl3 N2 O6'
_chemical_formula_weight         615.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-02-08 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4395(2)
_cell_length_b                   17.2117(4)
_cell_length_c                   18.1895(4)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.54
_cell_volume                     2955.25(11)
_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-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18447
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.535
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.4746
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       rod
_exptl_crystal_F_000             1272
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
; 
 Flack x determined using 2166 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.039(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0354
_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)+(0.0554P)²+0.5502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                5204
_reflns_number_total             5364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03327b2.cif
_cod_data_source_block           zhp035
_cod_depositor_comments          'Adding full bibliography for 7133678.cif.'
_cod_database_code               7133678
_shelx_shelxl_version_number     2019/1
_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   0.260
_shelx_estimated_absorpt_t_max   0.576
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
O1 O 0.6393(2) 0.86173(10) 0.68950(10) 0.0288(4) Uani 1 1 d . . . . .
O2 O 0.5325(2) 0.91078(11) 0.58944(12) 0.0364(5) Uani 1 1 d . . . . .
O3 O 0.6087(2) 0.77178(11) 0.52313(10) 0.0291(4) Uani 1 1 d . . . . .
O4 O 0.89127(18) 0.67147(11) 0.62930(11) 0.0289(4) Uani 1 1 d . . . . .
O5 O 0.7819(2) 0.48081(12) 0.60291(11) 0.0341(4) Uani 1 1 d . . . . .
O6 O 0.7203(3) 0.45097(12) 0.71793(11) 0.0432(6) Uani 1 1 d . . . . .
N1 N 0.1897(2) 0.70988(13) 0.64553(12) 0.0243(4) Uani 1 1 d D . . . .
H1N H 0.103(3) 0.709(2) 0.626(2) 0.041(10) Uiso 1 1 d D . . . .
N2 N 0.8144(2) 0.62917(12) 0.51600(12) 0.0250(4) Uani 1 1 d D . . . .
H2N H 0.893(3) 0.624(2) 0.4928(18) 0.031(8) Uiso 1 1 d D . . . .
C1 C 0.5844(3) 0.85765(14) 0.62270(14) 0.0232(5) Uani 1 1 d . . . . .
C2 C 0.5973(2) 0.77575(13) 0.58914(13) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.5818(2) 0.70758(13) 0.64084(12) 0.0180(4) Uani 1 1 d . . . . .
H3 H 0.634078 0.720654 0.687041 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6448(2) 0.63005(13) 0.61058(12) 0.0186(4) Uani 1 1 d . . . . .
C5 C 0.6414(3) 0.57101(14) 0.67369(13) 0.0241(5) Uani 1 1 d . . . . .
H5A H 0.681102 0.595806 0.718270 0.029 Uiso 1 1 calc R U . . .
H5B H 0.541427 0.557652 0.684259 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7222(3) 0.49687(15) 0.65884(13) 0.0243(5) Uani 1 1 d . . . . .
C7 C 0.7966(5) 0.37796(18) 0.71029(19) 0.0522(9) Uani 1 1 d . . . . .
H7A H 0.811010 0.354840 0.758951 0.078 Uiso 1 1 calc R U . . .
H7B H 0.888665 0.387631 0.687161 0.078 Uiso 1 1 calc R U . . .
H7C H 0.741417 0.342244 0.679614 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6295(4) 0.93890(16) 0.72351(18) 0.0411(7) Uani 1 1 d . . . . .
H11A H 0.529052 0.952278 0.732610 0.049 Uiso 1 1 calc R U . . .
H11B H 0.670343 0.978539 0.690239 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7094(3) 0.93771(16) 0.79454(16) 0.0321(6) Uani 1 1 d . . . . .
C13 C 0.6910(4) 0.8804(2) 0.84760(19) 0.0464(8) Uani 1 1 d . . . . .
H13 H 0.627401 0.838654 0.838922 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7652(5) 0.8842(2) 0.9129(2) 0.0542(9) Uani 1 1 d . . . . .
H14 H 0.753033 0.844550 0.948586 0.065 Uiso 1 1 calc R U . . .
C15 C 0.8558(4) 0.9442(2) 0.9268(2) 0.0483(8) Uani 1 1 d . . . . .
H15 H 0.904595 0.946673 0.972432 0.058 Uiso 1 1 calc R U . . .
C16 C 0.8765(4) 1.0010(2) 0.8748(2) 0.0469(8) Uani 1 1 d . . . . .
H16 H 0.940198 1.042598 0.884157 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8038(3) 0.99735(17) 0.80874(19) 0.0383(6) Uani 1 1 d . . . . .
H17 H 0.818999 1.036353 0.772637 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3169(3) 0.71651(14) 0.61039(13) 0.0227(5) Uani 1 1 d . . . . .
H21 H 0.328354 0.727078 0.559473 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4255(3) 0.70570(13) 0.65918(13) 0.0196(4) Uani 1 1 d . . . . .
C23 C 0.3619(3) 0.69174(13) 0.72962(13) 0.0212(4) Uani 1 1 d . . . . .
C24 C 0.2135(3) 0.69445(13) 0.71836(14) 0.0231(5) Uani 1 1 d . . . . .
C25 C 0.1168(3) 0.68211(17) 0.77550(16) 0.0323(6) Uani 1 1 d . . . . .
H25 H 0.017567 0.684153 0.767159 0.039 Uiso 1 1 calc R U . . .
C26 C 0.1709(4) 0.6669(2) 0.84413(17) 0.0410(7) Uani 1 1 d . . . . .
H26 H 0.107906 0.657740 0.883901 0.049 Uiso 1 1 calc R U . . .
C27 C 0.3185(4) 0.6648(2) 0.85663(15) 0.0416(7) Uani 1 1 d . . . . .
H27 H 0.352739 0.654506 0.904766 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4135(3) 0.67715(17) 0.80072(14) 0.0305(5) Uani 1 1 d . . . . .
H28 H 0.512569 0.675885 0.809962 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8000(2) 0.64630(13) 0.58806(13) 0.0210(4) Uani 1 1 d . . . . .
C32 C 0.6880(3) 0.60029(14) 0.48592(14) 0.0252(5) Uani 1 1 d . . . . .
C33 C 0.5828(3) 0.59959(13) 0.53991(13) 0.0220(5) Uani 1 1 d . . . . .
C34 C 0.4504(3) 0.57027(16) 0.52372(15) 0.0294(5) Uani 1 1 d . . . . .
H34 H 0.378937 0.567472 0.560412 0.035 Uiso 1 1 calc R U . . .
C35 C 0.4236(4) 0.5446(2) 0.45164(18) 0.0404(7) Uani 1 1 d . . . . .
H35 H 0.332576 0.525014 0.439328 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5277(4) 0.5476(2) 0.39869(17) 0.0455(8) Uani 1 1 d . . . . .
H36 H 0.506573 0.530969 0.350118 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6640(4) 0.57466(18) 0.41496(15) 0.0367(6) Uani 1 1 d . . . . .
H37 H 0.736726 0.575366 0.378860 0.044 Uiso 1 1 calc R U . . .
C1S C 0.7375(3) 0.3740(2) 0.46908(17) 0.0401(7) Uani 1 1 d . . . . .
H1S H 0.763209 0.429096 0.480323 0.048 Uiso 1 1 calc R U . . .
Cl1S Cl 0.58095(10) 0.35127(8) 0.51608(5) 0.0638(3) Uani 1 1 d . . . . .
Cl2S Cl 0.87642(10) 0.31392(6) 0.49831(6) 0.0592(2) Uani 1 1 d . . . . .
Cl3S Cl 0.71205(11) 0.36522(8) 0.37358(5) 0.0659(3) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C1 O1 C11 114.2(2) . . ?
C6 O6 C7 115.3(2) . . ?
C21 N1 C24 109.0(2) . . ?
C31 N2 C32 111.7(2) . . ?
O2 C1 O1 125.6(2) . . ?
O2 C1 C2 121.9(2) . . ?
O1 C1 C2 112.4(2) . . ?
O3 C2 C3 125.7(2) . . ?
O3 C2 C1 116.9(2) . . ?
C3 C2 C1 117.1(2) . . ?
C2 C3 C22 104.38(18) . . ?
C2 C3 C4 114.04(18) . . ?
C22 C3 C4 115.52(19) . . ?
C33 C4 C5 113.57(19) . . ?
C33 C4 C31 101.84(19) . . ?
C5 C4 C31 109.77(19) . . ?
C33 C4 C3 116.75(19) . . ?
C5 C4 C3 107.12(18) . . ?
C31 C4 C3 107.44(18) . . ?
C6 C5 C4 114.5(2) . . ?
O5 C6 O6 123.7(2) . . ?
O5 C6 C5 125.8(2) . . ?
O6 C6 C5 110.5(2) . . ?
O1 C11 C12 108.7(2) . . ?
C17 C12 C13 118.5(3) . . ?
C17 C12 C11 118.4(3) . . ?
C13 C12 C11 123.1(3) . . ?
C14 C13 C12 120.0(3) . . ?
C15 C14 C13 121.0(3) . . ?
C14 C15 C16 120.0(3) . . ?
C15 C16 C17 119.6(3) . . ?
C12 C17 C16 121.0(3) . . ?
N1 C21 C22 110.1(2) . . ?
C21 C22 C23 106.7(2) . . ?
C21 C22 C3 125.8(2) . . ?
C23 C22 C3 127.5(2) . . ?
C28 C23 C24 118.8(2) . . ?
C28 C23 C22 135.0(2) . . ?
C24 C23 C22 106.2(2) . . ?
N1 C24 C25 129.9(2) . . ?
N1 C24 C23 108.0(2) . . ?
C25 C24 C23 122.2(3) . . ?
C26 C25 C24 117.5(3) . . ?
C25 C26 C27 121.2(3) . . ?
C28 C27 C26 121.4(3) . . ?
C27 C28 C23 118.9(3) . . ?
O4 C31 N2 127.0(2) . . ?
O4 C31 C4 124.7(2) . . ?
N2 C31 C4 108.3(2) . . ?
C37 C32 C33 122.5(3) . . ?
C37 C32 N2 128.0(2) . . ?
C33 C32 N2 109.5(2) . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 C4 131.4(2) . . ?
C32 C33 C4 108.7(2) . . ?
C33 C34 C35 118.5(3) . . ?
C36 C35 C34 120.8(3) . . ?
C35 C36 C37 121.4(3) . . ?
C32 C37 C36 117.0(3) . . ?
Cl1S C1S Cl2S 110.58(19) . . ?
Cl1S C1S Cl3S 110.31(18) . . ?
Cl2S C1S Cl3S 110.55(18) . . ?
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
O1 C1 1.323(3) . ?
O1 C11 1.468(3) . ?
O2 C1 1.201(3) . ?
O3 C2 1.207(3) . ?
O4 C31 1.222(3) . ?
O5 C6 1.195(3) . ?
O6 C6 1.334(3) . ?
O6 C7 1.455(4) . ?
N1 C21 1.365(3) . ?
N1 C24 1.370(3) . ?
N2 C31 1.350(3) . ?
N2 C32 1.404(3) . ?
C1 C2 1.541(3) . ?
C2 C3 1.511(3) . ?
C3 C22 1.513(3) . ?
C3 C4 1.561(3) . ?
C4 C33 1.507(3) . ?
C4 C5 1.533(3) . ?
C4 C31 1.546(3) . ?
C5 C6 1.511(3) . ?
C11 C12 1.496(4) . ?
C12 C17 1.384(4) . ?
C12 C13 1.391(5) . ?
C13 C14 1.380(5) . ?
C14 C15 1.364(6) . ?
C15 C16 1.374(6) . ?
C16 C17 1.386(5) . ?
C21 C22 1.369(4) . ?
C22 C23 1.435(3) . ?
C23 C28 1.405(4) . ?
C23 C24 1.417(3) . ?
C24 C25 1.399(4) . ?
C25 C26 1.374(5) . ?
C26 C27 1.412(5) . ?
C27 C28 1.373(4) . ?
C32 C37 1.383(4) . ?
C32 C33 1.397(4) . ?
C33 C34 1.380(4) . ?
C34 C35 1.406(4) . ?
C35 C36 1.377(5) . ?
C36 C37 1.400(5) . ?
C1S Cl1S 1.752(3) . ?
C1S Cl2S 1.752(3) . ?
C1S Cl3S 1.760(3) . ?
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
C11 O1 C1 O2 1.6(4) . . . . ?
C11 O1 C1 C2 179.9(2) . . . . ?
O2 C1 C2 O3 29.1(4) . . . . ?
O1 C1 C2 O3 -149.3(2) . . . . ?
O2 C1 C2 C3 -145.7(2) . . . . ?
O1 C1 C2 C3 35.9(3) . . . . ?
O3 C2 C3 C22 -101.7(3) . . . . ?
C1 C2 C3 C22 72.6(2) . . . . ?
O3 C2 C3 C4 25.2(3) . . . . ?
C1 C2 C3 C4 -160.46(19) . . . . ?
C2 C3 C4 C33 -60.1(3) . . . . ?
C22 C3 C4 C33 60.9(3) . . . . ?
C2 C3 C4 C5 171.31(19) . . . . ?
C22 C3 C4 C5 -67.7(2) . . . . ?
C2 C3 C4 C31 53.4(2) . . . . ?
C22 C3 C4 C31 174.38(18) . . . . ?
C33 C4 C5 C6 60.1(3) . . . . ?
C31 C4 C5 C6 -53.2(3) . . . . ?
C3 C4 C5 C6 -169.5(2) . . . . ?
C7 O6 C6 O5 -0.3(5) . . . . ?
C7 O6 C6 C5 -179.3(3) . . . . ?
C4 C5 C6 O5 -2.5(4) . . . . ?
C4 C5 C6 O6 176.5(2) . . . . ?
C1 O1 C11 C12 -173.7(2) . . . . ?
O1 C11 C12 C17 131.9(3) . . . . ?
O1 C11 C12 C13 -49.4(4) . . . . ?
C17 C12 C13 C14 0.5(5) . . . . ?
C11 C12 C13 C14 -178.1(4) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C13 C12 C17 C16 -1.3(5) . . . . ?
C11 C12 C17 C16 177.4(3) . . . . ?
C15 C16 C17 C12 0.7(5) . . . . ?
C24 N1 C21 C22 -0.1(3) . . . . ?
N1 C21 C22 C23 -0.3(3) . . . . ?
N1 C21 C22 C3 179.2(2) . . . . ?
C2 C3 C22 C21 42.2(3) . . . . ?
C4 C3 C22 C21 -83.8(3) . . . . ?
C2 C3 C22 C23 -138.4(2) . . . . ?
C4 C3 C22 C23 95.5(3) . . . . ?
C21 C22 C23 C28 -179.6(3) . . . . ?
C3 C22 C23 C28 0.9(4) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C3 C22 C23 C24 -178.9(2) . . . . ?
C21 N1 C24 C25 -179.2(3) . . . . ?
C21 N1 C24 C23 0.4(3) . . . . ?
C28 C23 C24 N1 179.6(2) . . . . ?
C22 C23 C24 N1 -0.5(3) . . . . ?
C28 C23 C24 C25 -0.8(4) . . . . ?
C22 C23 C24 C25 179.1(2) . . . . ?
N1 C24 C25 C26 179.4(3) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C26 C27 C28 C23 -0.4(5) . . . . ?
C24 C23 C28 C27 1.1(4) . . . . ?
C22 C23 C28 C27 -178.8(3) . . . . ?
C32 N2 C31 O4 179.1(2) . . . . ?
C32 N2 C31 C4 -2.0(3) . . . . ?
C33 C4 C31 O4 -179.3(2) . . . . ?
C5 C4 C31 O4 -58.7(3) . . . . ?
C3 C4 C31 O4 57.5(3) . . . . ?
C33 C4 C31 N2 1.7(2) . . . . ?
C5 C4 C31 N2 122.4(2) . . . . ?
C3 C4 C31 N2 -121.5(2) . . . . ?
C31 N2 C32 C37 -177.9(3) . . . . ?
C31 N2 C32 C33 1.4(3) . . . . ?
C37 C32 C33 C34 2.1(4) . . . . ?
N2 C32 C33 C34 -177.3(2) . . . . ?
C37 C32 C33 C4 179.2(2) . . . . ?
N2 C32 C33 C4 -0.1(3) . . . . ?
C5 C4 C33 C34 57.8(4) . . . . ?
C31 C4 C33 C34 175.7(3) . . . . ?
C3 C4 C33 C34 -67.6(3) . . . . ?
C5 C4 C33 C32 -118.9(2) . . . . ?
C31 C4 C33 C32 -0.9(2) . . . . ?
C3 C4 C33 C32 115.7(2) . . . . ?
C32 C33 C34 C35 -2.6(4) . . . . ?
C4 C33 C34 C35 -178.9(3) . . . . ?
C33 C34 C35 C36 1.0(5) . . . . ?
C34 C35 C36 C37 1.3(5) . . . . ?
C33 C32 C37 C36 0.2(4) . . . . ?
N2 C32 C37 C36 179.3(3) . . . . ?
C35 C36 C37 C32 -1.8(5) . . . . ?
