#------------------------------------------------------------------------------
#$Date: 2020-12-19 03:56:35 +0200 (Sat, 19 Dec 2020) $
#$Revision: 259977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/76/7127648.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_7127648
loop_
_publ_author_name
'Göbel, Dominik'
'Rusch, Pascal'
'Duvinage, Daniel'
'Bigall, Nadja C.'
'Nachtsheim, Boris J.'
_publ_section_title
;
 Emission color-tunable oxazol(in)yl-substituted excited-state
 intramolecular proton transfer (ESIPT)-based luminophores.
;
_journal_issue                   98
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15430
_journal_page_last               15433
_journal_paper_doi               10.1039/d0cc05780k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C26 H18 Br N O2, C H Cl3'
_chemical_formula_sum            'C27 H19 Br Cl3 N O2'
_chemical_formula_weight         575.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-21
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.03.26 svn.re84ffbc8 for OlexSys, GUI svn.r6014)
;
_audit_update_record
;
2020-07-21 deposited with the CCDC.	2020-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.160(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6799(6)
_cell_length_b                   6.6733(3)
_cell_length_c                   15.0742(7)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      2.56
_cell_volume                     1204.87(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33721
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.556
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1123 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.8179.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.740
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0448
_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)+(0.0581P)²+2.3567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2906
_reflns_number_total             3230
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05780k2.cif
_cod_data_source_block           goebeld200519_0m
_cod_database_code               7127648
_shelx_shelxl_version_number     2016/4
_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   0.805
_shelx_estimated_absorpt_t_min   0.515
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained planarity
 H1, O1, C3, C2, C12, N1
 with sigma of 0.1
3.a Ternary CH refined with riding coordinates:
 C21(H21)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C4(H4), C5(H5), C6(H6), C8(H8), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
3.d 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'
'-x, -y, -z'
'x, -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
Br1 Br 0.04955(3) 0.750000 -0.08785(2) 0.02219(13) Uani 1 2 d S T P . .
O1 O 0.65007(19) 0.750000 0.49108(17) 0.0169(5) Uani 1 2 d S T P . .
H1 H 0.665790 0.750000 0.549726 0.025 Uiso 1 2 calc R U P . .
O2 O 0.4405(2) 0.750000 0.65590(16) 0.0168(5) Uani 1 2 d S T P . .
N1 N 0.6167(2) 0.750000 0.6524(2) 0.0138(6) Uani 1 2 d S T P . .
C1 C 0.3477(3) 0.750000 0.4574(2) 0.0126(6) Uani 1 2 d S T P . .
H1A H 0.298185 0.750000 0.493052 0.015 Uiso 1 2 calc R U P . .
C2 C 0.4643(3) 0.750000 0.5027(2) 0.0117(6) Uani 1 2 d S T P . .
C3 C 0.5372(3) 0.750000 0.4497(2) 0.0122(6) Uani 1 2 d S T P . .
C4 C 0.4958(3) 0.750000 0.3524(2) 0.0127(6) Uani 1 2 d S T P . .
H4 H 0.545018 0.750000 0.316553 0.015 Uiso 1 2 calc R U P . .
C4A C 0.3807(3) 0.750000 0.3083(2) 0.0121(6) Uani 1 2 d S T P . .
C4B C 0.3152(3) 0.750000 0.2089(2) 0.0119(6) Uani 1 2 d S T P . .
C5 C 0.3495(3) 0.750000 0.1303(2) 0.0144(6) Uani 1 2 d S T P . .
H5 H 0.426672 0.750000 0.136963 0.017 Uiso 1 2 calc R U P . .
C6 C 0.2691(3) 0.750000 0.0421(2) 0.0155(7) Uani 1 2 d S T P . .
H6 H 0.290387 0.750000 -0.012714 0.019 Uiso 1 2 calc R U P . .
C7 C 0.1567(3) 0.750000 0.0347(2) 0.0151(7) Uani 1 2 d S T P . .
C8 C 0.1208(3) 0.750000 0.1121(2) 0.0155(7) Uani 1 2 d S T P . .
H8 H 0.043528 0.750000 0.105108 0.019 Uiso 1 2 calc R U P . .
C8A C 0.2018(3) 0.750000 0.2002(2) 0.0128(6) Uani 1 2 d S T P . .
C9 C 0.1859(3) 0.750000 0.2963(2) 0.0133(6) Uani 1 2 d S T P . .
C9A C 0.3066(3) 0.750000 0.3603(2) 0.0116(6) Uani 1 2 d S T P . .
C10 C 0.1239(2) 0.5621(4) 0.31048(17) 0.0183(5) Uani 1 1 d . . . . .
H10A H 0.048243 0.561637 0.264816 0.027 Uiso 1 1 calc R U . . .
H10B H 0.119706 0.561853 0.374248 0.027 Uiso 1 1 calc R U . . .
H10C H 0.164048 0.442482 0.301420 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5109(3) 0.750000 0.6040(2) 0.0124(6) Uani 1 2 d S T P . .
C13 C 0.5115(3) 0.750000 0.7481(2) 0.0169(7) Uani 1 2 d S T P . .
C14 C 0.6217(3) 0.750000 0.7463(2) 0.0122(6) Uani 1 2 d S T P . .
C15 C 0.7100(3) 0.750000 0.8283(2) 0.0143(6) Uani 1 2 d S T P . .
H15 H 0.784586 0.750000 0.827501 0.017 Uiso 1 2 calc R U P . .
C15A C 0.6876(3) 0.750000 0.9136(2) 0.0149(7) Uani 1 2 d S T P . .
C16 C 0.7757(3) 0.750000 1.0008(2) 0.0184(7) Uani 1 2 d S T P . .
H16 H 0.850721 0.750000 1.001184 0.022 Uiso 1 2 calc R U P . .
C17 C 0.7551(3) 0.750000 1.0842(3) 0.0284(9) Uani 1 2 d S T P . .
H17 H 0.815323 0.750000 1.141903 0.034 Uiso 1 2 calc R U P . .
C18 C 0.6446(4) 0.750000 1.0842(3) 0.060(2) Uani 1 2 d S T P . .
H18 H 0.630168 0.750000 1.142168 0.072 Uiso 1 2 calc R U P . .
C19 C 0.5573(4) 0.750000 1.0017(3) 0.060(2) Uani 1 2 d S T P . .
H19 H 0.483011 0.750000 1.003334 0.071 Uiso 1 2 calc R U P . .
C19A C 0.5754(3) 0.750000 0.9138(3) 0.0263(9) Uani 1 2 d S T P . .
C20 C 0.4843(3) 0.750000 0.8280(3) 0.0307(10) Uani 1 2 d S T P . .
H20 H 0.408915 0.750000 0.826691 0.037 Uiso 1 2 calc R U P . .
Cl1 Cl 0.95883(15) 0.750000 0.48901(12) 0.0932(9) Uani 1 2 d S T P . .
Cl2 Cl 0.81292(11) 0.5372(3) 0.33062(10) 0.0812(4) Uani 1 1 d . . . . .
C21 C 0.8338(5) 0.750000 0.3995(4) 0.064(2) Uani 1 2 d S T P . .
H21 H 0.774333 0.749999 0.429626 0.076 Uiso 1 2 calc R U P . .
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'
Cl Cl 0.1484 0.1585 '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
C3 O1 H1 109.5 . . ?
C12 O2 C13 104.0(3) . . ?
C12 N1 C14 105.3(3) . . ?
C2 C1 H1A 120.6 . . ?
C9A C1 H1A 120.6 . . ?
C9A C1 C2 118.8(3) . . ?
C1 C2 C12 120.7(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C12 118.9(3) . . ?
O1 C3 C2 121.9(3) . . ?
O1 C3 C4 117.5(3) . . ?
C4 C3 C2 120.7(3) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C4A 118.6(3) . . ?
C4A C4 H4 120.7 . . ?
C4 C4A C4B 130.3(3) . . ?
C4 C4A C9A 121.4(3) . . ?
C9A C4A C4B 108.3(3) . . ?
C5 C4B C4A 130.1(3) . . ?
C5 C4B C8A 121.3(3) . . ?
C8A C4B C4A 108.5(3) . . ?
C4B C5 H5 120.7 . . ?
C6 C5 C4B 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 Br1 117.7(3) . . ?
C8 C7 Br1 119.4(3) . . ?
C8 C7 C6 122.9(3) . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C8A 117.5(3) . . ?
C8A C8 H8 121.2 . . ?
C4B C8A C9 111.3(3) . . ?
C8 C8A C4B 120.3(3) . . ?
C8 C8A C9 128.5(3) . . ?
C8A C9 C10 111.45(18) . 4_575 ?
C8A C9 C10 111.45(18) . . ?
C9A C9 C8A 100.6(3) . . ?
C9A C9 C10 111.59(18) . . ?
C9A C9 C10 111.60(18) . 4_575 ?
C10 C9 C10 109.9(3) . 4_575 ?
C1 C9A C4A 120.1(3) . . ?
C1 C9A C9 128.6(3) . . ?
C4A C9A C9 111.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C12 C2 119.2(3) . . ?
N1 C12 O2 115.3(3) . . ?
N1 C12 C2 125.5(3) . . ?
O2 C13 C14 107.7(3) . . ?
C20 C13 O2 128.3(3) . . ?
C20 C13 C14 124.1(3) . . ?
N1 C14 C13 107.7(3) . . ?
C15 C14 N1 131.9(3) . . ?
C15 C14 C13 120.4(3) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C15A 118.4(3) . . ?
C15A C15 H15 120.8 . . ?
C15 C15A C16 121.0(3) . . ?
C15 C15A C19A 120.2(3) . . ?
C16 C15A C19A 118.8(3) . . ?
C15A C16 H16 119.2 . . ?
C17 C16 C15A 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C19A 121.3(4) . . ?
C19A C19 H19 119.4 . . ?
C19 C19A C15A 118.1(3) . . ?
C19 C19A C20 121.2(4) . . ?
C20 C19A C15A 120.7(3) . . ?
C13 C20 C19A 116.1(3) . . ?
C13 C20 H20 121.9 . . ?
C19A C20 H20 121.9 . . ?
Cl1 C21 Cl2 113.2(2) . . ?
Cl1 C21 Cl2 113.2(2) . 4_575 ?
Cl1 C21 H21 106.5 . . ?
Cl2 C21 Cl2 110.6(3) . 4_575 ?
Cl2 C21 H21 106.5 4_575 . ?
Cl2 C21 H21 106.5 . . ?
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
Br1 C7 1.900(3) . ?
O1 H1 0.8400 . ?
O1 C3 1.361(4) . ?
O2 C12 1.366(4) . ?
O2 C13 1.386(4) . ?
N1 C12 1.300(4) . ?
N1 C14 1.397(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.411(4) . ?
C1 C9A 1.384(4) . ?
C2 C3 1.406(4) . ?
C2 C12 1.446(4) . ?
C3 C4 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C4A 1.391(4) . ?
C4A C4B 1.455(4) . ?
C4A C9A 1.408(4) . ?
C4B C5 1.390(5) . ?
C4B C8A 1.401(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(5) . ?
C7 C8 1.385(5) . ?
C8 H8 0.9500 . ?
C8 C8A 1.387(5) . ?
C8A C9 1.526(5) . ?
C9 C9A 1.518(4) . ?
C9 C10 1.532(3) 4_575 ?
C9 C10 1.532(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C14 1.406(5) . ?
C13 C20 1.357(5) . ?
C14 C15 1.367(5) . ?
C15 H15 0.9500 . ?
C15 C15A 1.406(5) . ?
C15A C16 1.418(5) . ?
C15A C19A 1.424(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(6) . ?
C19 H19 0.9500 . ?
C19 C19A 1.417(5) . ?
C19A C20 1.423(5) . ?
C20 H20 0.9500 . ?
Cl1 C21 1.712(6) . ?
Cl2 C21 1.727(4) . ?
C21 Cl2 1.727(4) 4_575 ?
C21 H21 1.0000 . ?
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
Br1 C7 C8 C8A 180.000(0) . . . . ?
O1 C3 C4 C4A 180.000(1) . . . . ?
O2 C13 C14 N1 0.000(1) . . . . ?
O2 C13 C14 C15 180.000(1) . . . . ?
O2 C13 C20 C19A 180.000(2) . . . . ?
N1 C14 C15 C15A 180.000(2) . . . . ?
C1 C2 C3 O1 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
C1 C2 C12 O2 0.000(1) . . . . ?
C1 C2 C12 N1 180.000(1) . . . . ?
C2 C1 C9A C4A 0.000(1) . . . . ?
C2 C1 C9A C9 180.000(1) . . . . ?
C2 C3 C4 C4A 0.000(1) . . . . ?
C3 C2 C12 O2 180.000(1) . . . . ?
C3 C2 C12 N1 0.000(1) . . . . ?
C3 C4 C4A C4B 180.000(1) . . . . ?
C3 C4 C4A C9A 0.000(1) . . . . ?
C4 C4A C4B C5 0.000(1) . . . . ?
C4 C4A C4B C8A 180.000(1) . . . . ?
C4 C4A C9A C1 0.000(1) . . . . ?
C4 C4A C9A C9 180.000(1) . . . . ?
C4A C4B C5 C6 180.000(0) . . . . ?
C4A C4B C8A C8 180.000(0) . . . . ?
C4A C4B C8A C9 0.000(0) . . . . ?
C4B C4A C9A C1 180.000(1) . . . . ?
C4B C4A C9A C9 0.000(1) . . . . ?
C4B C5 C6 C7 0.000(0) . . . . ?
C4B C8A C9 C9A 0.000(1) . . . . ?
C4B C8A C9 C10 118.41(19) . . . 4_575 ?
C4B C8A C9 C10 -118.40(19) . . . . ?
C5 C4B C8A C8 0.000(0) . . . . ?
C5 C4B C8A C9 180.000(0) . . . . ?
C5 C6 C7 Br1 180.000(0) . . . . ?
C5 C6 C7 C8 0.000(0) . . . . ?
C6 C7 C8 C8A 0.000(0) . . . . ?
C7 C8 C8A C4B 0.000(0) . . . . ?
C7 C8 C8A C9 180.000(0) . . . . ?
C8 C8A C9 C9A 180.000(0) . . . . ?
C8 C8A C9 C10 -61.59(19) . . . 4_575 ?
C8 C8A C9 C10 61.60(19) . . . . ?
C8A C4B C5 C6 0.000(0) . . . . ?
C8A C9 C9A C1 180.000(1) . . . . ?
C8A C9 C9A C4A 0.000(1) . . . . ?
C9A C1 C2 C3 0.000(1) . . . . ?
C9A C1 C2 C12 180.000(1) . . . . ?
C9A C4A C4B C5 180.000(1) . . . . ?
C9A C4A C4B C8A 0.000(1) . . . . ?
C10 C9 C9A C1 -61.7(2) . . . . ?
C10 C9 C9A C1 61.7(2) 4_575 . . . ?
C10 C9 C9A C4A -118.3(2) 4_575 . . . ?
C10 C9 C9A C4A 118.3(2) . . . . ?
C12 O2 C13 C14 0.000(1) . . . . ?
C12 O2 C13 C20 180.000(2) . . . . ?
C12 N1 C14 C13 0.000(1) . . . . ?
C12 N1 C14 C15 180.000(2) . . . . ?
C12 C2 C3 O1 0.000(1) . . . . ?
C12 C2 C3 C4 180.000(1) . . . . ?
C13 O2 C12 N1 0.000(1) . . . . ?
C13 O2 C12 C2 180.000(1) . . . . ?
C13 C14 C15 C15A 0.000(2) . . . . ?
C14 N1 C12 O2 0.000(1) . . . . ?
C14 N1 C12 C2 180.000(1) . . . . ?
C14 C13 C20 C19A 0.000(2) . . . . ?
C14 C15 C15A C16 180.000(2) . . . . ?
C14 C15 C15A C19A 0.000(2) . . . . ?
C15 C15A C16 C17 180.000(2) . . . . ?
C15 C15A C19A C19 180.000(2) . . . . ?
C15 C15A C19A C20 0.000(2) . . . . ?
C15A C16 C17 C18 0.000(3) . . . . ?
C15A C19A C20 C13 0.000(2) . . . . ?
C16 C15A C19A C19 0.000(3) . . . . ?
C16 C15A C19A C20 180.000(2) . . . . ?
C16 C17 C18 C19 0.000(3) . . . . ?
C17 C18 C19 C19A 0.000(3) . . . . ?
C18 C19 C19A C15A 0.000(3) . . . . ?
C18 C19 C19A C20 180.000(2) . . . . ?
C19 C19A C20 C13 180.000(2) . . . . ?
C19A C15A C16 C17 0.000(2) . . . . ?
C20 C13 C14 N1 180.000(1) . . . . ?
C20 C13 C14 C15 0.000(2) . . . . ?
