#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:19:52 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/23/7242372.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_7242372
loop_
_publ_author_name
'Ahmed, Muhammad Naeem'
'Madni, Murtaza'
'Anjum, Shaista'
'Andleeb, Saiqa'
'Hameed, Shahid'
'Khan, Abdul Majeed'
'Ashfaq, Muhammad'
'Tahir, Muhammad Nawaz'
'Gil, Diego M.'
'Frontera, Antonio'
_publ_section_title
;
 Crystal engineering with pyrazolyl-thiazole derivatives:
 structure-directing role of π-stacking and σ-hole interactions
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3276
_journal_page_last               3287
_journal_paper_doi               10.1039/D1CE00256B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_iupac          'C22 H20 Br N3 O2 S'
_chemical_formula_moiety         'C22 H20 Br N3 O2 S'
_chemical_formula_sum            'C22 H20 Br N3 O2 S'
_chemical_formula_weight         470.38
_chemical_name_systematic
1-{2-[3-(4-Bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-05 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                105.658(3)
_cell_angle_beta                 92.689(2)
_cell_angle_gamma                97.255(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3329(4)
_cell_length_b                   11.3359(7)
_cell_length_c                   13.3196(7)
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      2.788
_cell_volume                     1053.76(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2018/3  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15423
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.788
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.046
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²+0.4312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                2568
_reflns_number_total             4064
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d1ce00256b2.cif
_cod_data_source_block           NST1
_cod_depositor_comments
'Adding full bibliography for 7242370--7242372.cif.'
_cod_database_code               7242372
_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, -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 0.43855(5) 0.76803(4) -0.58665(3) 0.08699(19) Uani 1 1 d . . . . .
S1 S 0.22293(10) 1.12235(7) 0.11565(6) 0.0507(2) Uani 1 1 d . . . . .
O1 O 0.7669(3) 0.5954(2) 0.2454(2) 0.0782(7) Uani 1 1 d . . . . .
O2 O 0.1947(4) 1.3632(2) 0.2510(2) 0.0846(7) Uani 1 1 d . . . . .
N1 N 0.2679(3) 0.9059(2) -0.06403(18) 0.0479(6) Uani 1 1 d . . . . .
N2 N 0.2244(4) 0.8787(2) 0.02815(18) 0.0565(7) Uani 1 1 d . . . . .
N3 N 0.1624(3) 0.9430(2) 0.20239(18) 0.0512(6) Uani 1 1 d . . . . .
C1 C 0.3072(4) 0.7961(3) -0.2418(2) 0.0455(7) Uani 1 1 d . . . . .
C2 C 0.3227(4) 0.6825(3) -0.3122(2) 0.0559(8) Uani 1 1 d . . . . .
H2 H 0.305793 0.610736 -0.290620 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3628(4) 0.6757(3) -0.4137(2) 0.0598(9) Uani 1 1 d . . . . .
H3 H 0.372895 0.599557 -0.460144 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3877(4) 0.7808(3) -0.4458(2) 0.0561(8) Uani 1 1 d . . . . .
C5 C 0.3741(4) 0.8943(3) -0.3776(2) 0.0589(8) Uani 1 1 d . . . . .
H5 H 0.391681 0.965758 -0.399739 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3343(4) 0.9009(3) -0.2771(2) 0.0538(8) Uani 1 1 d . . . . .
H6 H 0.325282 0.977635 -0.231303 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2639(4) 0.8018(3) -0.1352(2) 0.0474(7) Uani 1 1 d . . . . .
C8 C 0.2075(5) 0.6905(3) -0.0975(2) 0.0691(9) Uani 1 1 d . . . . .
H8A H 0.295392 0.632250 -0.113673 0.083 Uiso 1 1 calc R U . . .
H8B H 0.086076 0.648910 -0.128740 0.083 Uiso 1 1 calc R U . . .
C9 C 0.2064(5) 0.7453(3) 0.0212(2) 0.0569(8) Uani 1 1 d . . . . .
H9 H 0.086981 0.718372 0.044042 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3603(4) 0.7112(3) 0.0827(2) 0.0482(7) Uani 1 1 d . . . . .
C11 C 0.3307(5) 0.6049(3) 0.1154(2) 0.0575(8) Uani 1 1 d . . . . .
H11 H 0.214883 0.557075 0.101261 0.069 Uiso 1 1 calc R U . . .
C12 C 0.4692(5) 0.5686(3) 0.1683(2) 0.0596(8) Uani 1 1 d . . . . .
H12 H 0.446364 0.496873 0.189619 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6408(4) 0.6381(3) 0.1897(2) 0.0542(8) Uani 1 1 d . . . . .
C14 C 0.6742(4) 0.7434(3) 0.1565(2) 0.0566(8) Uani 1 1 d . . . . .
H14 H 0.790598 0.790570 0.170197 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5343(5) 0.7788(3) 0.1030(2) 0.0562(8) Uani 1 1 d . . . . .
H15 H 0.558071 0.849457 0.080214 0.067 Uiso 1 1 calc R U . . .
C16 C 0.9356(5) 0.6712(4) 0.2871(3) 0.0882(12) Uani 1 1 d . . . . .
H16A H 1.000753 0.690560 0.231346 0.132 Uiso 1 1 calc R U . . .
H16B H 1.009027 0.628304 0.322910 0.132 Uiso 1 1 calc R U . . .
H16C H 0.912010 0.746396 0.335325 0.132 Uiso 1 1 calc R U . . .
C17 C 0.2013(4) 0.9692(3) 0.1145(2) 0.0468(7) Uani 1 1 d . . . . .
C18 C 0.1508(4) 1.0506(3) 0.2783(2) 0.0485(7) Uani 1 1 d . . . . .
C19 C 0.1121(5) 1.0353(3) 0.3841(2) 0.0643(9) Uani 1 1 d . . . . .
H19A H 0.194651 1.095480 0.436795 0.096 Uiso 1 1 calc R U . . .
H19B H 0.129947 0.953597 0.386321 0.096 Uiso 1 1 calc R U . . .
H19C H -0.012980 1.047167 0.396807 0.096 Uiso 1 1 calc R U . . .
C20 C 0.1776(4) 1.1568(3) 0.2480(2) 0.0477(7) Uani 1 1 d . . . . .
C21 C 0.1725(4) 1.2867(3) 0.3004(3) 0.0595(8) Uani 1 1 d . . . . .
C22 C 0.1378(5) 1.3274(3) 0.4137(3) 0.0749(10) Uani 1 1 d . . . . .
H22A H 0.125502 1.413725 0.433050 0.112 Uiso 1 1 calc R U . . .
H22B H 0.239442 1.314161 0.455455 0.112 Uiso 1 1 calc R U . . .
H22C H 0.026379 1.280236 0.425069 0.112 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'
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'
Br Br -0.2901 2.4595 '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
C17 S1 C20 87.64(14) . . ?
C13 O1 C16 119.4(3) . . ?
C7 N1 N2 107.5(2) . . ?
C17 N2 N1 121.1(2) . . ?
C17 N2 C9 125.1(2) . . ?
N1 N2 C9 113.8(2) . . ?
C17 N3 C18 109.4(2) . . ?
C6 C1 C2 117.8(3) . . ?
C6 C1 C7 122.2(3) . . ?
C2 C1 C7 120.0(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 Br1 118.9(2) . . ?
C5 C4 Br1 120.5(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 121.7(3) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
N1 C7 C1 122.1(3) . . ?
N1 C7 C8 113.7(3) . . ?
C1 C7 C8 124.1(3) . . ?
C7 C8 C9 103.2(2) . . ?
C7 C8 H8A 111.1 . . ?
C9 C8 H8A 111.1 . . ?
C7 C8 H8B 111.1 . . ?
C9 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?
N2 C9 C10 113.9(2) . . ?
N2 C9 C8 100.3(2) . . ?
C10 C9 C8 112.8(3) . . ?
N2 C9 H9 109.8 . . ?
C10 C9 H9 109.8 . . ?
C8 C9 H9 109.8 . . ?
C15 C10 C11 118.0(3) . . ?
C15 C10 C9 122.3(3) . . ?
C11 C10 C9 119.7(3) . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 O1 115.2(3) . . ?
C12 C13 C14 119.6(3) . . ?
O1 C13 C14 125.2(3) . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 121.2(3) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 N2 120.9(3) . . ?
N3 C17 S1 117.0(2) . . ?
N2 C17 S1 122.1(2) . . ?
C20 C18 N3 115.9(3) . . ?
C20 C18 C19 128.7(3) . . ?
N3 C18 C19 115.4(3) . . ?
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 . . ?
C18 C20 C21 134.0(3) . . ?
C18 C20 S1 110.0(2) . . ?
C21 C20 S1 116.0(2) . . ?
O2 C21 C20 119.6(3) . . ?
O2 C21 C22 119.7(3) . . ?
C20 C21 C22 120.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 C4 1.900(3) . ?
S1 C17 1.719(3) . ?
S1 C20 1.757(3) . ?
O1 C13 1.372(4) . ?
O1 C16 1.409(4) . ?
O2 C21 1.223(4) . ?
N1 C7 1.294(3) . ?
N1 N2 1.386(3) . ?
N2 C17 1.352(3) . ?
N2 C9 1.478(4) . ?
N3 C17 1.318(3) . ?
N3 C18 1.373(4) . ?
C1 C6 1.387(4) . ?
C1 C2 1.395(4) . ?
C1 C7 1.457(4) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C5 C6 1.367(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.498(4) . ?
C8 C9 1.536(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.513(4) . ?
C9 H9 0.9800 . ?
C10 C15 1.377(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.376(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(4) . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 C20 1.364(4) . ?
C18 C19 1.501(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.456(4) . ?
C21 C22 1.498(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
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
C8 H8B O2 0.97 2.53 3.400(5) 149.1 2_575 yes
C12 H12 O2 0.93 2.54 3.331(4) 142.5 1_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
C7 N1 N2 C17 -174.0(3) . . . . ?
C7 N1 N2 C9 5.9(3) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C7 C1 C2 C3 179.7(3) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C2 C3 C4 Br1 -178.9(2) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
Br1 C4 C5 C6 178.9(2) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C7 C1 C6 C5 -179.7(3) . . . . ?
N2 N1 C7 C1 -178.7(2) . . . . ?
N2 N1 C7 C8 2.5(3) . . . . ?
C6 C1 C7 N1 -7.6(4) . . . . ?
C2 C1 C7 N1 172.3(3) . . . . ?
C6 C1 C7 C8 171.0(3) . . . . ?
C2 C1 C7 C8 -9.0(4) . . . . ?
N1 C7 C8 C9 -9.2(4) . . . . ?
C1 C7 C8 C9 172.0(3) . . . . ?
C17 N2 C9 C10 -70.4(4) . . . . ?
N1 N2 C9 C10 109.8(3) . . . . ?
C17 N2 C9 C8 168.9(3) . . . . ?
N1 N2 C9 C8 -11.0(3) . . . . ?
C7 C8 C9 N2 11.0(3) . . . . ?
C7 C8 C9 C10 -110.5(3) . . . . ?
N2 C9 C10 C15 -27.3(4) . . . . ?
C8 C9 C10 C15 86.2(3) . . . . ?
N2 C9 C10 C11 156.3(2) . . . . ?
C8 C9 C10 C11 -90.2(3) . . . . ?
C15 C10 C11 C12 1.2(4) . . . . ?
C9 C10 C11 C12 177.8(3) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 O1 178.2(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C16 O1 C13 C12 -168.8(3) . . . . ?
C16 O1 C13 C14 10.2(5) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
O1 C13 C14 C15 -178.4(3) . . . . ?
C11 C10 C15 C14 -1.5(4) . . . . ?
C9 C10 C15 C14 -178.0(3) . . . . ?
C13 C14 C15 C10 0.6(4) . . . . ?
C18 N3 C17 N2 178.5(3) . . . . ?
C18 N3 C17 S1 -1.0(3) . . . . ?
N1 N2 C17 N3 -179.1(2) . . . . ?
C9 N2 C17 N3 1.1(4) . . . . ?
N1 N2 C17 S1 0.4(4) . . . . ?
C9 N2 C17 S1 -179.5(2) . . . . ?
C20 S1 C17 N3 0.6(2) . . . . ?
C20 S1 C17 N2 -178.9(3) . . . . ?
C17 N3 C18 C20 1.0(3) . . . . ?
C17 N3 C18 C19 -178.4(2) . . . . ?
N3 C18 C20 C21 177.9(3) . . . . ?
C19 C18 C20 C21 -2.8(5) . . . . ?
N3 C18 C20 S1 -0.6(3) . . . . ?
C19 C18 C20 S1 178.7(2) . . . . ?
C17 S1 C20 C18 0.0(2) . . . . ?
C17 S1 C20 C21 -178.8(2) . . . . ?
C18 C20 C21 O2 -176.7(3) . . . . ?
S1 C20 C21 O2 1.7(4) . . . . ?
C18 C20 C21 C22 2.5(5) . . . . ?
S1 C20 C21 C22 -179.1(2) . . . . ?
