#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:27:13 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/74/7157449.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_7157449
loop_
_publ_author_name
'Lu, Tianyu'
'Zhang, Xuange'
'Miao, Zhiwei'
_publ_section_title
;
 Synthesis of methylene cyclopropane-fused chromenes and dihydroquinolines
 by sequential [4 + 2]- and [1 + 2]-annulation.
;
_journal_issue                   17
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3303
_journal_page_last               3311
_journal_paper_doi               10.1039/d0ob00389a
_journal_volume                  18
_journal_year                    2020
_chemical_formula_sum            'C25 H20 Cl N O3 S'
_chemical_formula_weight         449.93
_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
_audit_block_doi                 10.5517/ccdc.csd.cc22bcqj
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-17 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.43(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.132(3)
_cell_length_b                   8.2538(17)
_cell_length_c                   20.537(4)
_cell_measurement_reflns_used    6238
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8664
_cell_measurement_theta_min      1.6087
_cell_volume                     2145.8(8)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24767
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.835
_diffrn_reflns_theta_min         1.609
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0841P)²+0.1154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4157
_reflns_number_total             5069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00389a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7157449--7157450.cif.
;
_cod_original_cell_volume        2145.7(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7157449
_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   0.942
_shelx_estimated_absorpt_t_max   0.965
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
S1 S 0.26314(3) 0.68127(5) 0.31049(2) 0.02289(13) Uani 1 1 d . . . . .
Cl1 Cl 0.37222(3) 0.23067(7) 0.52779(2) 0.03746(15) Uani 1 1 d . . . . .
O1 O 0.18273(11) 0.77272(15) 0.26452(7) 0.0326(3) Uani 1 1 d . . . . .
O2 O 0.37140(10) 0.70357(15) 0.31149(7) 0.0313(3) Uani 1 1 d . . . . .
O3 O 0.04739(9) 0.20080(16) 0.45336(6) 0.0308(3) Uani 1 1 d . . . . .
N1 N 0.23578(10) 0.48536(16) 0.29363(7) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.25074(13) 0.72066(18) 0.39242(8) 0.0207(3) Uani 1 1 d . . . . .
C2 C 0.15456(13) 0.77055(19) 0.40134(9) 0.0231(3) Uani 1 1 d . . . . .
H2 H 0.093995 0.777564 0.363865 0.028 Uiso 1 1 calc R U . . .
C3 C 0.14797(14) 0.8102(2) 0.46584(9) 0.0253(4) Uani 1 1 d . . . . .
H3 H 0.082433 0.845912 0.472046 0.030 Uiso 1 1 calc R U . . .
C4 C 0.23528(14) 0.7986(2) 0.52150(9) 0.0272(4) Uani 1 1 d . . . . .
C5 C 0.33044(14) 0.7425(2) 0.51142(10) 0.0303(4) Uani 1 1 d . . . . .
H5 H 0.390258 0.730722 0.549129 0.036 Uiso 1 1 calc R U . . .
C6 C 0.33909(13) 0.7039(2) 0.44762(10) 0.0264(4) Uani 1 1 d . . . . .
H6 H 0.404257 0.666426 0.441396 0.032 Uiso 1 1 calc R U . . .
C7 C 0.22719(16) 0.8503(3) 0.59024(10) 0.0385(5) Uani 1 1 d . . . . .
H7A H 0.245946 0.965105 0.597199 0.058 Uiso 1 1 calc R U . . .
H7B H 0.275698 0.785346 0.624988 0.058 Uiso 1 1 calc R U . . .
H7C H 0.154673 0.834096 0.593286 0.058 Uiso 1 1 calc R U . . .
C8 C 0.31688(12) 0.3630(2) 0.31026(8) 0.0190(3) Uani 1 1 d . . . . .
C9 C 0.40672(13) 0.3748(2) 0.28616(8) 0.0228(3) Uani 1 1 d . . . . .
H9 H 0.415904 0.465808 0.259959 0.027 Uiso 1 1 calc R U . . .
C10 C 0.48238(13) 0.2532(2) 0.30066(9) 0.0252(4) Uani 1 1 d . . . . .
H10 H 0.544367 0.263331 0.285449 0.030 Uiso 1 1 calc R U . . .
C11 C 0.46873(13) 0.1174(2) 0.33698(8) 0.0253(4) Uani 1 1 d . . . . .
H11 H 0.520698 0.034403 0.346474 0.030 Uiso 1 1 calc R U . . .
C12 C 0.37802(13) 0.1039(2) 0.35942(8) 0.0226(3) Uani 1 1 d . . . . .
H12 H 0.368169 0.010464 0.384056 0.027 Uiso 1 1 calc R U . . .
C13 C 0.30138(12) 0.22507(19) 0.34639(8) 0.0194(3) Uani 1 1 d . . . . .
C14 C 0.20383(13) 0.20484(19) 0.36889(8) 0.0206(3) Uani 1 1 d . . . . .
H14 H 0.184187 0.091587 0.377907 0.025 Uiso 1 1 calc R U . . .
C15 C 0.17756(12) 0.33804(19) 0.41366(8) 0.0188(3) Uani 1 1 d . . . . .
H15 H 0.227414 0.431734 0.425106 0.023 Uiso 1 1 calc R U . . .
C16 C 0.11413(12) 0.32043(19) 0.34042(8) 0.0199(3) Uani 1 1 d . . . . .
H16 H 0.041562 0.274311 0.333259 0.024 Uiso 1 1 calc R U . . .
C17 C 0.12803(12) 0.4337(2) 0.28775(8) 0.0213(3) Uani 1 1 d . . . . .
C18 C 0.05001(14) 0.4797(2) 0.23581(9) 0.0303(4) Uani 1 1 d . . . . .
H18A H 0.064179 0.547357 0.201826 0.036 Uiso 1 1 calc R U . . .
H18B H -0.020192 0.445137 0.232497 0.036 Uiso 1 1 calc R U . . .
C19 C 0.12762(12) 0.28138(19) 0.46679(8) 0.0207(3) Uani 1 1 d . . . . .
C20 C 0.17840(13) 0.3312(2) 0.53814(8) 0.0220(3) Uani 1 1 d . . . . .
C21 C 0.11406(14) 0.3940(2) 0.57635(9) 0.0288(4) Uani 1 1 d . . . . .
H21 H 0.039961 0.400523 0.556896 0.035 Uiso 1 1 calc R U . . .
C22 C 0.15595(16) 0.4467(3) 0.64176(10) 0.0378(5) Uani 1 1 d . . . . .
H22 H 0.110934 0.490682 0.666617 0.045 Uiso 1 1 calc R U . . .
C23 C 0.26329(17) 0.4354(3) 0.67111(9) 0.0373(5) Uani 1 1 d . . . . .
H23 H 0.291921 0.471562 0.716201 0.045 Uiso 1 1 calc R U . . .
C24 C 0.32921(15) 0.3719(2) 0.63522(9) 0.0338(4) Uani 1 1 d . . . . .
H24 H 0.402990 0.363417 0.655513 0.041 Uiso 1 1 calc R U . . .
C25 C 0.28673(13) 0.3207(2) 0.56938(9) 0.0255(4) 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 0.0033 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'
S S 0.1246 0.1234 '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'
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
O2 S1 O1 119.92(8) . . ?
O2 S1 N1 106.60(7) . . ?
O1 S1 N1 107.06(8) . . ?
O2 S1 C1 107.86(8) . . ?
O1 S1 C1 107.05(8) . . ?
N1 S1 C1 107.85(7) . . ?
C8 N1 C17 117.15(13) . . ?
C8 N1 S1 121.59(11) . . ?
C17 N1 S1 116.89(10) . . ?
C2 C1 C6 120.77(16) . . ?
C2 C1 S1 119.97(13) . . ?
C6 C1 S1 119.25(13) . . ?
C1 C2 C3 119.08(16) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 121.39(16) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.35(17) . . ?
C3 C4 C7 120.20(17) . . ?
C5 C4 C7 121.43(17) . . ?
C6 C5 C4 121.24(17) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 119.12(16) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 119.88(15) . . ?
C9 C8 N1 120.46(14) . . ?
C13 C8 N1 119.47(13) . . ?
C10 C9 C8 119.79(15) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.89(16) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.23(15) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 121.14(15) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 119.02(14) . . ?
C12 C13 C14 119.95(14) . . ?
C8 C13 C14 121.01(14) . . ?
C13 C14 C16 117.30(14) . . ?
C13 C14 C15 117.26(13) . . ?
C16 C14 C15 60.04(10) . . ?
C13 C14 H14 116.7 . . ?
C16 C14 H14 116.7 . . ?
C15 C14 H14 116.7 . . ?
C19 C15 C16 117.55(13) . . ?
C19 C15 C14 115.34(13) . . ?
C16 C15 C14 59.24(10) . . ?
C19 C15 H15 117.3 . . ?
C16 C15 H15 117.3 . . ?
C14 C15 H15 117.3 . . ?
C17 C16 C14 116.64(13) . . ?
C17 C16 C15 121.47(13) . . ?
C14 C16 C15 60.71(10) . . ?
C17 C16 H16 115.6 . . ?
C14 C16 H16 115.6 . . ?
C15 C16 H16 115.6 . . ?
C18 C17 N1 120.75(15) . . ?
C18 C17 C16 123.51(15) . . ?
N1 C17 C16 115.64(13) . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
O3 C19 C15 122.01(15) . . ?
O3 C19 C20 120.43(15) . . ?
C15 C19 C20 117.54(14) . . ?
C21 C20 C25 117.30(16) . . ?
C21 C20 C19 118.25(15) . . ?
C25 C20 C19 124.44(15) . . ?
C22 C21 C20 121.33(18) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 120.01(18) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.30(18) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 119.36(18) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C20 121.69(16) . . ?
C24 C25 Cl1 117.58(14) . . ?
C20 C25 Cl1 120.63(13) . . ?
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 O2 1.4282(13) . ?
S1 O1 1.4302(14) . ?
S1 N1 1.6726(14) . ?
S1 C1 1.7633(17) . ?
Cl1 C25 1.7471(18) . ?
O3 C19 1.2140(19) . ?
N1 C8 1.441(2) . ?
N1 C17 1.452(2) . ?
C1 C2 1.386(2) . ?
C1 C6 1.397(3) . ?
C2 C3 1.389(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(3) . ?
C4 C7 1.505(3) . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.399(2) . ?
C8 C13 1.403(2) . ?
C9 C10 1.388(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.482(2) . ?
C14 C16 1.508(2) . ?
C14 C15 1.530(2) . ?
C14 H14 1.0000 . ?
C15 C19 1.490(2) . ?
C15 C16 1.520(2) . ?
C15 H15 1.0000 . ?
C16 C17 1.477(2) . ?
C16 H16 1.0000 . ?
C17 C18 1.323(2) . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
C19 C20 1.497(2) . ?
C20 C21 1.397(2) . ?
C20 C25 1.399(2) . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 Cl1 0.95 2.96 3.7284(19) 139.1 3_666 yes
C18 H18B O1 0.95 2.58 3.500(2) 163.2 2_545 yes
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
O2 S1 N1 C8 26.15(14) . . . . ?
O1 S1 N1 C8 155.64(12) . . . . ?
C1 S1 N1 C8 -89.47(13) . . . . ?
O2 S1 N1 C17 -178.03(11) . . . . ?
O1 S1 N1 C17 -48.54(13) . . . . ?
C1 S1 N1 C17 66.36(13) . . . . ?
O2 S1 C1 C2 154.64(13) . . . . ?
O1 S1 C1 C2 24.33(15) . . . . ?
N1 S1 C1 C2 -90.58(14) . . . . ?
O2 S1 C1 C6 -24.19(15) . . . . ?
O1 S1 C1 C6 -154.50(13) . . . . ?
N1 S1 C1 C6 90.60(14) . . . . ?
C6 C1 C2 C3 2.6(2) . . . . ?
S1 C1 C2 C3 -176.24(12) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C2 C3 C4 C7 176.90(17) . . . . ?
C3 C4 C5 C6 1.9(3) . . . . ?
C7 C4 C5 C6 -176.26(17) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C2 C1 C6 C5 -2.0(3) . . . . ?
S1 C1 C6 C5 176.85(13) . . . . ?
C17 N1 C8 C9 148.60(14) . . . . ?
S1 N1 C8 C9 -55.63(18) . . . . ?
C17 N1 C8 C13 -26.4(2) . . . . ?
S1 N1 C8 C13 129.42(13) . . . . ?
C13 C8 C9 C10 -2.8(2) . . . . ?
N1 C8 C9 C10 -177.76(14) . . . . ?
C8 C9 C10 C11 2.0(2) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
C11 C12 C13 C8 -0.3(2) . . . . ?
C11 C12 C13 C14 177.92(15) . . . . ?
C9 C8 C13 C12 2.0(2) . . . . ?
N1 C8 C13 C12 176.97(14) . . . . ?
C9 C8 C13 C14 -176.24(14) . . . . ?
N1 C8 C13 C14 -1.3(2) . . . . ?
C12 C13 C14 C16 -166.79(14) . . . . ?
C8 C13 C14 C16 11.4(2) . . . . ?
C12 C13 C14 C15 124.69(16) . . . . ?
C8 C13 C14 C15 -57.1(2) . . . . ?
C13 C14 C15 C19 -144.35(15) . . . . ?
C16 C14 C15 C19 108.28(15) . . . . ?
C13 C14 C15 C16 107.36(16) . . . . ?
C13 C14 C16 C17 5.5(2) . . . . ?
C15 C14 C16 C17 112.85(15) . . . . ?
C13 C14 C16 C15 -107.31(15) . . . . ?
C19 C15 C16 C17 150.41(14) . . . . ?
C14 C15 C16 C17 -105.04(16) . . . . ?
C19 C15 C16 C14 -104.55(15) . . . . ?
C8 N1 C17 C18 -133.25(17) . . . . ?
S1 N1 C17 C18 69.82(19) . . . . ?
C8 N1 C17 C16 42.99(18) . . . . ?
S1 N1 C17 C16 -113.93(13) . . . . ?
C14 C16 C17 C18 144.20(17) . . . . ?
C15 C16 C17 C18 -145.35(17) . . . . ?
C14 C16 C17 N1 -31.93(19) . . . . ?
C15 C16 C17 N1 38.5(2) . . . . ?
C16 C15 C19 O3 11.7(2) . . . . ?
C14 C15 C19 O3 -55.3(2) . . . . ?
C16 C15 C19 C20 -166.70(14) . . . . ?
C14 C15 C19 C20 126.32(15) . . . . ?
O3 C19 C20 C21 -46.1(2) . . . . ?
C15 C19 C20 C21 132.33(16) . . . . ?
O3 C19 C20 C25 134.57(18) . . . . ?
C15 C19 C20 C25 -47.0(2) . . . . ?
C25 C20 C21 C22 1.3(3) . . . . ?
C19 C20 C21 C22 -178.09(17) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C20 -0.2(3) . . . . ?
C23 C24 C25 Cl1 -176.41(15) . . . . ?
C21 C20 C25 C24 -0.7(3) . . . . ?
C19 C20 C25 C24 178.68(17) . . . . ?
C21 C20 C25 Cl1 175.42(13) . . . . ?
C19 C20 C25 Cl1 -5.2(2) . . . . ?
