#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:50:32 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570979.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_1570979
loop_
_publ_author_name
'Zhong, Weiren'
'Zhang, Jianyu'
'Lin, Yuting'
'Li, Shouji'
'Yang, Yalan'
'Wang, Wen-Jin'
'Si, Chuanling'
'Kühn, Fritz E'
'Zhao, Zheng'
'Cai, Xu-Min'
'Tang, Ben Zhong'
_publ_section_title
;
 Multi-site isomerization of synergistically regulated stimuli-responsive
 AIE materials toward multi-level decryption.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              3920
_journal_page_last               3927
_journal_paper_doi               10.1039/d3sc06191d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C31 H23 Br N2 O'
_chemical_formula_sum            'C31 H23 Br N2 O'
_chemical_formula_weight         519.42
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-22
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-09-06 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.02(3)
_cell_length_b                   13.300(18)
_cell_length_c                   9.799(14)
_cell_measurement_reflns_used    3112
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.67
_cell_volume                     2434(6)
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_unetI/netI     0.1247
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35660
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.665
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.2126
_refine_ls_R_factor_gt           0.0952
_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)+(0.0564P)²+10.7210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2051
_reflns_number_total             4284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06191d2.cif
_cod_data_source_block           AB-o-SATPA
_cod_depositor_comments
'Adding full bibliography for 1570978--1570979.cif.'
_cod_database_code               1570979
_shelx_shelxl_version_number     2017/1
_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_max   0.834
_shelx_estimated_absorpt_t_min   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.55651(7) 0.07348(8) 0.31567(14) 0.1054(6) Uani 1 1 d . . . . .
O1 O 0.4218(4) 0.1515(4) 0.5415(7) 0.0821(19) Uani 1 1 d . . . . .
H1 H 0.443581 0.156676 0.477176 0.123 Uiso 1 1 calc R U . . .
N1 N 0.1064(3) 0.7337(5) 0.5845(6) 0.0474(16) Uani 1 1 d . . . . .
N2 N 0.4957(3) 0.2673(5) 0.4010(7) 0.0581(18) Uani 1 1 d . . . . .
C1 C 0.5505(5) 0.2867(7) 0.3213(9) 0.064(2) Uani 1 1 d . . . . .
C2 C 0.5753(5) 0.3803(7) 0.2945(10) 0.075(3) Uani 1 1 d . . . . .
H2 H 0.557346 0.436981 0.331689 0.090 Uiso 1 1 calc R U . . .
C3 C 0.6259(5) 0.3912(9) 0.2141(11) 0.087(3) Uani 1 1 d . . . . .
H3 H 0.641657 0.455313 0.196923 0.105 Uiso 1 1 calc R U . . .
C4 C 0.6542(5) 0.3095(10) 0.1579(11) 0.085(3) Uani 1 1 d . . . . .
H4 H 0.687434 0.317799 0.100247 0.102 Uiso 1 1 calc R U . . .
C5 C 0.6328(5) 0.2172(9) 0.1882(10) 0.077(3) Uani 1 1 d . . . . .
H5 H 0.652795 0.161187 0.153451 0.093 Uiso 1 1 calc R U . . .
C6 C 0.5819(4) 0.2038(6) 0.2695(9) 0.065(2) Uani 1 1 d . . . . .
C7 C 0.4489(4) 0.3343(6) 0.4064(9) 0.060(2) Uani 1 1 d . . . . .
H7 H 0.452747 0.394879 0.360879 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3909(4) 0.3226(6) 0.4780(8) 0.050(2) Uani 1 1 d . . . . .
C9 C 0.3439(4) 0.4015(5) 0.4853(8) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.352118 0.462148 0.443675 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2860(4) 0.3955(5) 0.5503(8) 0.0453(19) Uani 1 1 d . . . . .
C11 C 0.2754(4) 0.3032(6) 0.6118(9) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.236652 0.295159 0.656063 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3221(5) 0.2234(6) 0.6076(10) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.314511 0.163041 0.650443 0.083 Uiso 1 1 calc R U . . .
C13 C 0.3785(4) 0.2322(6) 0.5422(9) 0.057(2) Uani 1 1 d . . . . .
C14 C 0.2391(3) 0.4828(5) 0.5571(7) 0.0399(18) Uani 1 1 d . . . . .
C15 C 0.2074(4) 0.4994(6) 0.6711(8) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.215298 0.453171 0.743552 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1654(4) 0.5805(6) 0.6817(8) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.145462 0.588957 0.760564 0.064 Uiso 1 1 calc R U . . .
C17 C 0.1521(4) 0.6504(5) 0.5759(8) 0.0439(19) Uani 1 1 d . . . . .
C18 C 0.1824(4) 0.6359(5) 0.4596(8) 0.0416(18) Uani 1 1 d . . . . .
H18 H 0.174008 0.681705 0.386672 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2251(4) 0.5533(5) 0.4527(8) 0.0452(19) Uani 1 1 d . . . . .
H19 H 0.245249 0.544664 0.374172 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1287(4) 0.8317(5) 0.5574(7) 0.0404(18) Uani 1 1 d . . . . .
C21 C 0.0795(4) 0.9031(6) 0.4971(8) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.031643 0.885437 0.469348 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1009(5) 0.9991(7) 0.4782(9) 0.064(2) Uani 1 1 d . . . . .
H22 H 0.067153 1.047130 0.440867 0.077 Uiso 1 1 calc R U . . .
C23 C 0.1716(5) 1.0255(6) 0.5135(9) 0.064(2) Uani 1 1 d . . . . .
H23 H 0.185833 1.091355 0.501855 0.076 Uiso 1 1 calc R U . . .
C24 C 0.2208(5) 0.9545(7) 0.5657(8) 0.059(2) Uani 1 1 d . . . . .
H24 H 0.269127 0.971413 0.585867 0.071 Uiso 1 1 calc R U . . .
C25 C 0.2001(4) 0.8579(6) 0.5892(8) 0.049(2) Uani 1 1 d . . . . .
H25 H 0.234255 0.810338 0.626457 0.059 Uiso 1 1 calc R U . . .
C26 C 0.0398(4) 0.7162(6) 0.6262(7) 0.0443(19) Uani 1 1 d . . . . .
C27 C 0.0126(4) 0.7838(6) 0.7089(7) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.037922 0.841803 0.740018 0.060 Uiso 1 1 calc R U . . .
C28 C -0.0538(4) 0.7642(8) 0.7458(8) 0.062(2) Uani 1 1 d . . . . .
H28 H -0.072781 0.810076 0.800616 0.074 Uiso 1 1 calc R U . . .
C29 C -0.0902(5) 0.6802(8) 0.7030(10) 0.073(3) Uani 1 1 d . . . . .
H29 H -0.134219 0.668146 0.727950 0.087 Uiso 1 1 calc R U . . .
C30 C -0.0627(4) 0.6120(7) 0.6224(11) 0.077(3) Uani 1 1 d . . . . .
H30 H -0.087587 0.553174 0.593790 0.092 Uiso 1 1 calc R U . . .
C31 C 0.0013(4) 0.6307(6) 0.5843(9) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.019386 0.584438 0.528685 0.071 Uiso 1 1 calc R U . . .
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
C13 O1 H1 109.5 . . ?
C17 N1 C26 118.6(6) . . ?
C20 N1 C17 120.0(6) . . ?
C20 N1 C26 121.4(6) . . ?
C7 N2 C1 118.9(7) . . ?
C2 C1 N2 125.1(8) . . ?
C2 C1 C6 117.4(8) . . ?
C6 C1 N2 117.5(8) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(9) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(10) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(10) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(9) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 Br1 119.6(7) . . ?
C5 C6 Br1 120.0(8) . . ?
C5 C6 C1 120.3(9) . . ?
N2 C7 H7 118.0 . . ?
N2 C7 C8 124.0(8) . . ?
C8 C7 H7 118.0 . . ?
C9 C8 C7 120.6(7) . . ?
C9 C8 C13 117.5(7) . . ?
C13 C8 C7 121.9(7) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 C8 124.0(7) . . ?
C10 C9 H9 118.0 . . ?
C9 C10 C11 116.4(7) . . ?
C9 C10 C14 121.3(7) . . ?
C11 C10 C14 122.3(7) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(7) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(8) . . ?
C13 C12 H12 119.5 . . ?
O1 C13 C8 121.7(7) . . ?
O1 C13 C12 118.1(8) . . ?
C12 C13 C8 120.2(7) . . ?
C15 C14 C10 121.5(7) . . ?
C19 C14 C10 122.5(6) . . ?
C19 C14 C15 116.0(7) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 122.8(7) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 N1 120.5(7) . . ?
C16 C17 C18 118.6(7) . . ?
C18 C17 N1 120.9(7) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 118.6 . . ?
C18 C19 C14 122.8(7) . . ?
C18 C19 H19 118.6 . . ?
C21 C20 N1 120.7(7) . . ?
C25 C20 N1 120.6(7) . . ?
C25 C20 C21 118.6(7) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(8) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(8) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(8) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(8) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 119.9(8) . . ?
C24 C25 H25 120.0 . . ?
C27 C26 N1 121.2(7) . . ?
C31 C26 N1 120.2(7) . . ?
C31 C26 C27 118.6(7) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(8) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(8) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(8) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(9) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.2 . . ?
C30 C31 C26 121.5(8) . . ?
C30 C31 H31 119.2 . . ?
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 C6 1.878(9) . ?
O1 H1 0.8200 . ?
O1 C13 1.354(9) . ?
N1 C17 1.421(9) . ?
N1 C20 1.411(9) . ?
N1 C26 1.422(9) . ?
N2 C1 1.439(10) . ?
N2 C7 1.268(9) . ?
C1 C2 1.375(12) . ?
C1 C6 1.394(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.344(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.425(10) . ?
C8 C9 1.389(10) . ?
C8 C13 1.398(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(10) . ?
C10 C11 1.398(10) . ?
C10 C14 1.473(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.355(11) . ?
C14 C15 1.383(10) . ?
C14 C19 1.376(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(10) . ?
C17 C18 1.384(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(10) . ?
C20 C25 1.380(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.360(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(10) . ?
C26 C31 1.372(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.402(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.339(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.362(11) . ?
C31 H31 0.9300 . ?
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
N1 C17 C18 C19 -178.4(6) . . . . ?
N1 C20 C21 C22 176.4(7) . . . . ?
N1 C20 C25 C24 -178.2(6) . . . . ?
N1 C26 C27 C28 179.1(7) . . . . ?
N1 C26 C31 C30 -179.9(8) . . . . ?
N2 C1 C2 C3 -178.0(8) . . . . ?
N2 C1 C6 Br1 -4.2(11) . . . . ?
N2 C1 C6 C5 177.6(8) . . . . ?
N2 C7 C8 C9 176.6(8) . . . . ?
N2 C7 C8 C13 -3.9(13) . . . . ?
C1 N2 C7 C8 177.8(8) . . . . ?
C1 C2 C3 C4 -0.4(16) . . . . ?
C2 C1 C6 Br1 174.5(7) . . . . ?
C2 C1 C6 C5 -3.6(13) . . . . ?
C2 C3 C4 C5 -2.5(15) . . . . ?
C3 C4 C5 C6 2.2(15) . . . . ?
C4 C5 C6 Br1 -177.3(8) . . . . ?
C4 C5 C6 C1 0.8(14) . . . . ?
C6 C1 C2 C3 3.4(14) . . . . ?
C7 N2 C1 C2 27.0(13) . . . . ?
C7 N2 C1 C6 -154.4(8) . . . . ?
C7 C8 C9 C10 178.8(8) . . . . ?
C7 C8 C13 O1 1.1(13) . . . . ?
C7 C8 C13 C12 -179.1(8) . . . . ?
C8 C9 C10 C11 0.1(12) . . . . ?
C8 C9 C10 C14 178.6(7) . . . . ?
C9 C8 C13 O1 -179.4(8) . . . . ?
C9 C8 C13 C12 0.4(12) . . . . ?
C9 C10 C11 C12 0.7(12) . . . . ?
C9 C10 C14 C15 -145.8(8) . . . . ?
C9 C10 C14 C19 33.1(11) . . . . ?
C10 C11 C12 C13 -1.0(14) . . . . ?
C10 C14 C15 C16 178.4(7) . . . . ?
C10 C14 C19 C18 -178.8(7) . . . . ?
C11 C10 C14 C15 32.6(11) . . . . ?
C11 C10 C14 C19 -148.5(8) . . . . ?
C11 C12 C13 O1 -179.8(8) . . . . ?
C11 C12 C13 C8 0.4(13) . . . . ?
C13 C8 C9 C10 -0.7(12) . . . . ?
C14 C10 C11 C12 -177.7(7) . . . . ?
C14 C15 C16 C17 0.4(12) . . . . ?
C15 C14 C19 C18 0.2(11) . . . . ?
C15 C16 C17 N1 178.1(7) . . . . ?
C15 C16 C17 C18 0.1(11) . . . . ?
C16 C17 C18 C19 -0.4(11) . . . . ?
C17 N1 C20 C21 147.2(7) . . . . ?
C17 N1 C20 C25 -32.1(10) . . . . ?
C17 N1 C26 C27 143.0(7) . . . . ?
C17 N1 C26 C31 -36.9(10) . . . . ?
C17 C18 C19 C14 0.3(11) . . . . ?
C19 C14 C15 C16 -0.5(11) . . . . ?
C20 N1 C17 C16 131.2(7) . . . . ?
C20 N1 C17 C18 -50.9(10) . . . . ?
C20 N1 C26 C27 -34.5(10) . . . . ?
C20 N1 C26 C31 145.7(7) . . . . ?
C20 C21 C22 C23 2.5(12) . . . . ?
C21 C20 C25 C24 2.5(10) . . . . ?
C21 C22 C23 C24 1.1(12) . . . . ?
C22 C23 C24 C25 -2.9(12) . . . . ?
C23 C24 C25 C20 1.1(11) . . . . ?
C25 C20 C21 C22 -4.3(11) . . . . ?
C26 N1 C17 C16 -46.3(10) . . . . ?
C26 N1 C17 C18 131.6(7) . . . . ?
C26 N1 C20 C21 -35.4(10) . . . . ?
C26 N1 C20 C25 145.3(7) . . . . ?
C26 C27 C28 C29 0.9(12) . . . . ?
C27 C26 C31 C30 0.3(12) . . . . ?
C27 C28 C29 C30 0.1(14) . . . . ?
C28 C29 C30 C31 -1.0(14) . . . . ?
C29 C30 C31 C26 0.8(14) . . . . ?
C31 C26 C27 C28 -1.1(11) . . . . ?
