#------------------------------------------------------------------------------
#$Date: 2020-11-21 00:28:33 +0200 (Sat, 21 Nov 2020) $
#$Revision: 259204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518255.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_4518255
loop_
_publ_author_name
'Chen, Yahui'
'Fang, Yu'
'Gu, Hao'
'Qiang, Jian'
'Li, Haidong'
'Fan, Jiangli'
'Cao, Jianfang'
'Wang, Fang'
'Lu, Sheng'
'Chen, Xiaoqiang'
_publ_section_title
;
 Color-Tunable and ESIPT-Inspired Solid Fluorophores Based on
 Benzothiazole Derivatives: Aggregation-Induced Emission, Strong
 Solvatochromic Effect, and White Light Emission
;
_journal_name_full               'ACS Applied Materials & Interfaces'
_journal_paper_doi               10.1021/acsami.0c16585
_journal_year                    2020
_chemical_formula_moiety         'C27 H19 Cl3 N4 O2 S'
_chemical_formula_sum            'C27 H19 Cl3 N4 O2 S'
_chemical_formula_weight         569.87
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.990(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.152(4)
_cell_length_b                   6.687(2)
_cell_length_c                   15.824(5)
_cell_measurement_reflns_used    4672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5952
_cell_measurement_theta_min      3.0465
_cell_volume                     1384.1(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_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            18372
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.643
_diffrn_reflns_theta_min         3.115
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0935
_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)+(0.1117P)²+2.3598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2316
_refine_ls_wR_factor_ref         0.2630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2271
_reflns_number_total             3493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c16585_si_007.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4518255
_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.
;
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
S1 S 0.35844(10) 0.750000 -0.15451(8) 0.0334(4) Uani 1 2 d S T P . .
O1 O 0.5015(3) 0.750000 0.1227(2) 0.0392(9) Uani 1 2 d S T P . .
H1C H 0.441484 0.750000 0.102542 0.059 Uiso 1 2 d R U P . .
O2 O 0.8636(3) 0.750000 0.4353(3) 0.0527(11) Uani 1 2 d S T P . .
N1 N 0.3464(3) 0.750000 0.0067(3) 0.0308(9) Uani 1 2 d S T P . .
N2 N 1.0228(6) 0.750000 0.6257(4) 0.079(2) Uani 1 2 d S T P . .
N3 N 1.2227(7) 0.750000 0.4302(6) 0.133(4) Uani 1 2 d S T P . .
N4 N 1.0881(6) 0.750000 0.2196(5) 0.106(3) Uani 1 2 d S T P . .
C1 C 0.2386(4) 0.750000 -0.1197(4) 0.0328(11) Uani 1 2 d S T P . .
C2 C 0.1450(4) 0.750000 -0.1687(4) 0.0465(14) Uani 1 2 d S T P . .
H2 H 0.140284 0.750000 -0.227712 0.056 Uiso 1 2 calc R U P . .
C3 C 0.0584(5) 0.750000 -0.1253(5) 0.064(2) Uani 1 2 d S T P . .
H3 H -0.005917 0.750000 -0.155991 0.077 Uiso 1 2 calc R U P . .
C4 C 0.0659(5) 0.750000 -0.0380(6) 0.070(2) Uani 1 2 d S T P . .
H4 H 0.006457 0.750000 -0.010857 0.084 Uiso 1 2 calc R U P . .
C5 C 0.1595(5) 0.750000 0.0102(5) 0.0538(16) Uani 1 2 d S T P . .
H5 H 0.163902 0.750000 0.069244 0.065 Uiso 1 2 calc R U P . .
C6 C 0.2462(4) 0.750000 -0.0316(4) 0.0342(12) Uani 1 2 d S T P . .
C7 C 0.4117(3) 0.750000 -0.0490(3) 0.0249(10) Uani 1 2 d S T P . .
C8 C 0.5216(3) 0.750000 -0.0269(3) 0.0243(9) Uani 1 2 d S T P . .
C9 C 0.5889(4) 0.750000 -0.0878(3) 0.0361(12) Uani 1 2 d S T P . .
H9 H 0.562791 0.750000 -0.144755 0.043 Uiso 1 2 calc R U P . .
C10 C 0.6937(4) 0.750000 -0.0679(4) 0.0412(13) Uani 1 2 d S T P . .
C11 C 0.7654(5) 0.750000 -0.1373(5) 0.083(3) Uani 1 2 d S T P . .
H11A H 0.827604 0.817470 -0.116878 0.100 Uiso 0.5 1 d R U P . .
H11B H 0.733764 0.817880 -0.186638 0.100 Uiso 0.5 1 d R U P . .
H11C H 0.780544 0.614640 -0.151868 0.100 Uiso 0.5 1 d R U P . .
C12 C 0.7312(4) 0.750000 0.0163(4) 0.0373(12) Uani 1 2 d S T P . .
H12 H 0.801679 0.750000 0.030407 0.045 Uiso 1 2 calc R U P . .
C13 C 0.6681(4) 0.750000 0.0811(3) 0.0287(10) Uani 1 2 d S T P . .
C14 C 0.5621(4) 0.750000 0.0595(3) 0.0264(10) Uani 1 2 d S T P . .
C15 C 0.7072(4) 0.750000 0.1699(3) 0.0318(11) Uani 1 2 d S T P . .
H15 H 0.659375 0.750000 0.209264 0.038 Uiso 1 2 calc R U P . .
C16 C 0.8054(4) 0.750000 0.2004(3) 0.0364(12) Uani 1 2 d S T P . .
H16 H 0.853170 0.750000 0.161048 0.044 Uiso 1 2 calc R U P . .
C17 C 0.8440(4) 0.750000 0.2880(3) 0.0368(12) Uani 1 2 d S T P . .
C18 C 0.7834(5) 0.750000 0.3621(4) 0.0467(15) Uani 1 2 d S T P . .
C19 C 0.7224(4) 0.5606(8) 0.3707(3) 0.0644(14) Uani 1 1 d . . . . .
H19A H 0.668974 0.552240 0.324680 0.097 Uiso 1 1 calc R U . . .
H19B H 0.692986 0.562508 0.423726 0.097 Uiso 1 1 calc R U . . .
H19C H 0.766719 0.446784 0.369224 0.097 Uiso 1 1 calc R U . . .
C21 C 0.9550(5) 0.750000 0.4079(4) 0.0419(13) Uani 1 2 d S T P . .
C22 C 1.0395(5) 0.750000 0.4661(4) 0.0546(17) Uani 1 2 d S T P . .
C23 C 1.0289(6) 0.750000 0.5545(4) 0.0575(18) Uani 1 2 d S T P . .
C24 C 1.1412(7) 0.750000 0.4431(5) 0.078(2) Uani 1 2 d S T P . .
C25 C 0.9452(5) 0.750000 0.3172(4) 0.0446(14) Uani 1 2 d S T P . .
C26 C 1.0263(5) 0.750000 0.2645(5) 0.0618(19) Uani 1 2 d S T P . .
Cl1 Cl 0.3042(8) 0.250000 0.3781(5) 0.246(4) Uani 0.76 2 d DS TU P A 1
Cl1A Cl 0.454(3) 0.250000 0.337(2) 0.312(17) Uani 0.24 2 d DS TU P A 2
Cl2 Cl 0.4356(5) -0.0172(13) 0.2962(4) 0.186(3) Uani 0.5 1 d D U P . .
Cl3 Cl 0.4944(9) 0.152(2) 0.4592(8) 0.221(6) Uani 0.33 1 d D U P A 1
Cl3A Cl 0.4650(17) -0.042(4) 0.4576(14) 0.206(9) Uani 0.17 1 d D U P A 2
C27 C 0.3970(11) 0.083(3) 0.3807(9) 0.141(7) Uani 0.5 1 d D U P A .
H27A H 0.366915 -0.029367 0.406423 0.169 Uiso 0.5 1 d 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'
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'
S S 0.1246 0.1234 '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 S1 C7 89.1(2) . . ?
C14 O1 H1C 109.5 . . ?
C21 O2 C18 109.9(5) . . ?
C7 N1 C6 111.7(4) . . ?
C2 C1 C6 121.9(5) . . ?
C2 C1 S1 127.7(5) . . ?
C6 C1 S1 110.4(4) . . ?
C1 C2 C3 116.8(6) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 121.5(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 118.1(7) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 N1 125.8(5) . . ?
C1 C6 N1 113.8(5) . . ?
N1 C7 C8 123.4(4) . . ?
N1 C7 S1 115.1(4) . . ?
C8 C7 S1 121.5(3) . . ?
C9 C8 C14 118.2(4) . . ?
C9 C8 C7 121.9(4) . . ?
C14 C8 C7 119.9(4) . . ?
C8 C9 C10 122.7(5) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C12 C10 C9 118.1(5) . . ?
C12 C10 C11 120.9(5) . . ?
C9 C10 C11 120.9(5) . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.1(3) . 4_575 ?
H11A C11 H11A 56.1 . 4_575 ?
H11B C11 H11A 141.1 . 4_575 ?
H11C C11 H11A 56.4 . 4_575 ?
C10 C11 H11B 109.8(3) . 4_575 ?
H11A C11 H11B 141.0 . 4_575 ?
H11B C11 H11B 56.4 . 4_575 ?
H11C C11 H11B 56.1 . 4_575 ?
H11A C11 H11B 109.5 4_575 4_575 ?
C10 C11 H11C 109.478(7) . 4_575 ?
H11A C11 H11C 56.4 . 4_575 ?
H11B C11 H11C 56.1 . 4_575 ?
H11C C11 H11C 141.0 . 4_575 ?
H11A C11 H11C 109.5 4_575 4_575 ?
H11B C11 H11C 109.5 4_575 4_575 ?
C10 C12 C13 122.4(5) . . ?
C10 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 C15 122.7(4) . . ?
C14 C13 C15 118.8(5) . . ?
O1 C14 C13 118.1(4) . . ?
O1 C14 C8 121.8(4) . . ?
C13 C14 C8 120.1(4) . . ?
C16 C15 C13 125.9(5) . . ?
C16 C15 H15 117.0 . . ?
C13 C15 H15 117.0 . . ?
C15 C16 C17 125.9(5) . . ?
C15 C16 H16 117.0 . . ?
C17 C16 H16 117.0 . . ?
C25 C17 C16 124.5(5) . . ?
C25 C17 C18 108.5(5) . . ?
C16 C17 C18 127.0(5) . . ?
O2 C18 C17 102.7(5) . . ?
O2 C18 C19 105.7(3) . 4_575 ?
C17 C18 C19 113.8(3) . 4_575 ?
O2 C18 C19 105.7(3) . . ?
C17 C18 C19 113.8(3) . . ?
C19 C18 C19 113.8(6) 4_575 . ?
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 . . ?
O2 C21 C22 118.8(6) . . ?
O2 C21 C25 110.0(5) . . ?
C22 C21 C25 131.2(6) . . ?
C21 C22 C23 120.5(7) . . ?
C21 C22 C24 123.2(6) . . ?
C23 C22 C24 116.3(6) . . ?
N2 C23 C22 178.5(8) . . ?
N3 C24 C22 175.8(9) . . ?
C17 C25 C26 124.6(5) . . ?
C17 C25 C21 108.8(5) . . ?
C26 C25 C21 126.6(5) . . ?
N4 C26 C25 177.1(7) . . ?
C27 Cl1 C27 85.0(15) 4_565 . ?
C27 Cl1A C27 92(2) . 4_565 ?
C27 Cl1A Cl2 141(2) . 4_565 ?
C27 Cl1A Cl2 54.9(6) 4_565 4_565 ?
C27 Cl1A Cl2 54.9(6) . . ?
C27 Cl1A Cl2 141(2) 4_565 . ?
Cl2 Cl1A Cl2 139(2) 4_565 . ?
C27 Cl2 Cl1A 51.1(8) . . ?
Cl3 Cl3 C27 105.3(8) 4_565 . ?
Cl3 Cl3 Cl3 147.8(6) 4_565 3_656 ?
C27 Cl3 Cl3 99.0(10) . 3_656 ?
Cl3A Cl3A C27 130(3) 3_656 . ?
Cl3A Cl3A H27A 145.3 3_656 . ?
C27 Cl3A H27A 35.1 . . ?
Cl1A C27 Cl2 74.0(10) . . ?
Cl2 C27 Cl1 123.5(10) . . ?
Cl1A C27 Cl3A 116.3(19) . . ?
Cl2 C27 Cl3A 101.8(12) . . ?
Cl2 C27 Cl3 115.1(10) . . ?
Cl1 C27 Cl3 108.9(10) . . ?
Cl1A C27 H27A 174.4 . . ?
Cl2 C27 H27A 101.7 . . ?
Cl1 C27 H27A 101.8 . . ?
Cl3A C27 H27A 60.6 . . ?
Cl3 C27 H27A 102.1 . . ?
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
S1 C1 1.723(5) . ?
S1 C7 1.741(5) . ?
O1 C14 1.342(6) . ?
O1 H1C 0.8199 . ?
O2 C21 1.320(7) . ?
O2 C18 1.483(6) . ?
N1 C7 1.293(6) . ?
N1 C6 1.392(7) . ?
N2 C23 1.138(9) . ?
N3 C24 1.112(11) . ?
N4 C26 1.133(10) . ?
C1 C2 1.384(7) . ?
C1 C6 1.388(8) . ?
C2 C3 1.389(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(8) . ?
C5 H5 0.9300 . ?
C7 C8 1.451(6) . ?
C8 C9 1.375(7) . ?
C8 C14 1.415(7) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9300 . ?
C10 C12 1.371(8) . ?
C10 C11 1.521(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9601 . ?
C11 H11A 0.9601 4_575 ?
C11 H11B 0.9600 4_575 ?
C11 H11C 0.9601 4_575 ?
C12 C13 1.386(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(6) . ?
C13 C15 1.445(7) . ?
C15 C16 1.331(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.425(7) . ?
C16 H16 0.9300 . ?
C17 C25 1.364(8) . ?
C17 C18 1.486(8) . ?
C18 C19 1.512(6) 4_575 ?
C18 C19 1.512(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.367(8) . ?
C21 C25 1.427(8) . ?
C22 C23 1.420(10) . ?
C22 C24 1.423(12) . ?
C25 C26 1.421(10) . ?
Cl1 C27 1.651(13) 4_565 ?
Cl1 C27 1.651(13) . ?
Cl1A C27 1.545(18) . ?
Cl1A C27 1.545(18) 4_565 ?
Cl1A Cl2 1.907(16) 4_565 ?
Cl1A Cl2 1.907(16) . ?
Cl2 C27 1.624(13) . ?
Cl3 Cl3 1.31(3) 4_565 ?
Cl3 C27 1.750(15) . ?
Cl3 Cl3 2.40(3) 3_656 ?
Cl3A Cl3A 1.65(5) 3_656 ?
Cl3A C27 1.660(17) . ?
Cl3A H27A 1.4529 . ?
C27 H27A 0.9600 . ?
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
C7 S1 C1 C2 180.000(0) . . . . ?
C7 S1 C1 C6 0.000(0) . . . . ?
C6 C1 C2 C3 0.000(0) . . . . ?
S1 C1 C2 C3 180.000(0) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C5 C6 C1 0.000(0) . . . . ?
C4 C5 C6 N1 180.0 . . . . ?
C2 C1 C6 C5 0.000(0) . . . . ?
S1 C1 C6 C5 180.000(0) . . . . ?
C2 C1 C6 N1 180.000(0) . . . . ?
S1 C1 C6 N1 0.000(0) . . . . ?
C7 N1 C6 C5 180.0 . . . . ?
C7 N1 C6 C1 0.000(0) . . . . ?
C6 N1 C7 C8 180.0 . . . . ?
C6 N1 C7 S1 0.000(0) . . . . ?
C1 S1 C7 N1 0.000(0) . . . . ?
C1 S1 C7 C8 180.0 . . . . ?
N1 C7 C8 C9 180.000(0) . . . . ?
S1 C7 C8 C9 0.000(0) . . . . ?
N1 C7 C8 C14 0.000(0) . . . . ?
S1 C7 C8 C14 180.000(0) . . . . ?
C14 C8 C9 C10 0.000(0) . . . . ?
C7 C8 C9 C10 180.000(0) . . . . ?
C8 C9 C10 C12 0.000(0) . . . . ?
C8 C9 C10 C11 180.000(0) . . . . ?
C9 C10 C12 C13 0.000(0) . . . . ?
C11 C10 C12 C13 180.000(0) . . . . ?
C10 C12 C13 C14 0.000(0) . . . . ?
C10 C12 C13 C15 180.000(0) . . . . ?
C12 C13 C14 O1 180.000(0) . . . . ?
C15 C13 C14 O1 0.000(0) . . . . ?
C12 C13 C14 C8 0.000(0) . . . . ?
C15 C13 C14 C8 180.000(0) . . . . ?
C9 C8 C14 O1 180.000(0) . . . . ?
C7 C8 C14 O1 0.000(0) . . . . ?
C9 C8 C14 C13 0.000(0) . . . . ?
C7 C8 C14 C13 180.000(0) . . . . ?
C12 C13 C15 C16 0.000(0) . . . . ?
C14 C13 C15 C16 180.000(0) . . . . ?
C13 C15 C16 C17 180.000(1) . . . . ?
C15 C16 C17 C25 180.000(1) . . . . ?
C15 C16 C17 C18 0.000(1) . . . . ?
C21 O2 C18 C17 0.000(1) . . . . ?
C21 O2 C18 C19 -119.6(4) . . . 4_575 ?
C21 O2 C18 C19 119.6(4) . . . . ?
C25 C17 C18 O2 0.000(1) . . . . ?
C16 C17 C18 O2 180.000(1) . . . . ?
C25 C17 C18 C19 113.7(4) . . . 4_575 ?
C16 C17 C18 C19 -66.3(4) . . . 4_575 ?
C25 C17 C18 C19 -113.7(4) . . . . ?
C16 C17 C18 C19 66.3(4) . . . . ?
C18 O2 C21 C22 180.000(1) . . . . ?
C18 O2 C21 C25 0.000(1) . . . . ?
O2 C21 C22 C23 0.000(1) . . . . ?
C25 C21 C22 C23 180.000(1) . . . . ?
O2 C21 C22 C24 180.000(1) . . . . ?
C25 C21 C22 C24 0.000(2) . . . . ?
C16 C17 C25 C26 0.000(1) . . . . ?
C18 C17 C25 C26 180.000(1) . . . . ?
C16 C17 C25 C21 180.000(1) . . . . ?
C18 C17 C25 C21 0.000(1) . . . . ?
O2 C21 C25 C17 0.000(1) . . . . ?
C22 C21 C25 C17 180.000(1) . . . . ?
O2 C21 C25 C26 180.000(1) . . . . ?
C22 C21 C25 C26 0.000(1) . . . . ?
C27 Cl1A C27 Cl2 157(2) 4_565 . . . ?
Cl2 Cl1A C27 Cl2 127(4) 4_565 . . . ?
C27 Cl1A C27 Cl3A -107(2) 4_565 . . . ?
Cl2 Cl1A C27 Cl3A -138(3) 4_565 . . . ?
Cl2 Cl1A C27 Cl3A 95.4(16) . . . . ?
Cl1A Cl2 C27 Cl3A -114(2) . . . . ?
C27 Cl1 C27 Cl2 -93.7(14) 4_565 . . . ?
C27 Cl1 C27 Cl3 46.2(15) 4_565 . . . ?
Cl3A Cl3A C27 Cl1A 52(3) 3_656 . . . ?
Cl3A Cl3A C27 Cl2 130(3) 3_656 . . . ?
Cl3 Cl3 C27 Cl2 110.2(11) 4_565 . . . ?
Cl3 Cl3 C27 Cl2 -91.2(14) 3_656 . . . ?
Cl3 Cl3 C27 Cl1 -33.5(12) 4_565 . . . ?
Cl3 Cl3 C27 Cl1 125.1(11) 3_656 . . . ?
