#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:32:28 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062493.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_7062493
loop_
_publ_author_name
'Wongsuwan, Sutthida'
'Chatwichien, Jaruwan'
'Sirisaksoontorn, Weekit'
'Chainok, Kittipong'
'Songsasen, Apisit'
'Chotima, Ratanon'
_publ_section_title
;
 Novel Pd(ii) pincer complexes bearing salicylaldimine-based benzothiazole
 derivatives: synthesis, structural characterization, DNA/BSA binding, and
 biological evaluation
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10624
_journal_page_last               10637
_journal_paper_doi               10.1039/D3NJ00458A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C21 H15 Cl N2 O2 Pd S'
_chemical_formula_sum            'C21 H15 Cl N2 O2 Pd S'
_chemical_formula_weight         501.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-30 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.996(2)
_cell_length_b                   10.9433(15)
_cell_length_c                   26.809(4)
_cell_measurement_reflns_used    9647
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.460
_cell_measurement_theta_min      2.549
_cell_volume                     3812.8(10)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            105895
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.594
_diffrn_reflns_theta_min         3.135
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0686 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.9161.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0370
_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)+(0.0093P)²+5.9105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5107
_reflns_number_total             5848
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00458a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7062488--7062493.cif.'
_cod_original_cell_volume        3812.9(10)
_cod_database_code               7062493
_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_max   0.772
_shelx_estimated_absorpt_t_min   0.692
_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
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C19(H19), C16(H16), C9(H9), C18(H18), C12(H12), C2(H2), C11(H11),
 C10(H10), C5(H5), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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
Pd1 Pd 0.38307(2) 0.29115(2) 0.39868(2) 0.03187(6) Uani 1 1 d . . . . .
Cl1 Cl 0.51148(5) 0.14229(7) 0.39958(4) 0.05029(19) Uani 1 1 d . . . . .
S1 S 0.55382(8) 0.64563(8) 0.42780(4) 0.0631(3) Uani 1 1 d . . . . .
O1 O 0.28380(14) 0.16332(16) 0.37778(8) 0.0369(4) Uani 1 1 d . . . . .
N2 N 0.26777(16) 0.40397(19) 0.41406(8) 0.0327(4) Uani 1 1 d . . . . .
N1 N 0.48121(17) 0.4353(2) 0.40457(9) 0.0398(5) Uani 1 1 d . . . . .
C20 C 0.20170(19) 0.1945(2) 0.35198(10) 0.0336(5) Uani 1 1 d . . . . .
C15 C 0.15056(19) 0.3089(2) 0.35586(10) 0.0344(5) Uani 1 1 d . . . . .
O2 O -0.0616(2) 0.2820(3) 0.26754(11) 0.0814(9) Uani 1 1 d . . . . .
C14 C 0.1796(2) 0.3986(2) 0.39145(10) 0.0354(5) Uani 1 1 d . . . . .
H14 H 0.131411 0.458532 0.399203 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4611(2) 0.5318(2) 0.43155(12) 0.0436(7) Uani 1 1 d . . . . .
C19 C 0.1581(2) 0.1081(3) 0.31922(11) 0.0442(7) Uani 1 1 d . . . . .
H19 H 0.188314 0.031352 0.316444 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0615(2) 0.3328(3) 0.32705(11) 0.0445(7) Uani 1 1 d . . . . .
H16 H 0.028198 0.407560 0.330319 0.053 Uiso 1 1 calc R U . . .
C1 C 0.5711(2) 0.4498(3) 0.37589(13) 0.0457(7) Uani 1 1 d . . . . .
C8 C 0.3705(2) 0.5500(3) 0.46272(11) 0.0444(7) Uani 1 1 d . . . . .
C13 C 0.2781(2) 0.4856(3) 0.45495(11) 0.0407(6) Uani 1 1 d . . . . .
C9 C 0.3720(3) 0.6389(3) 0.50045(13) 0.0589(10) Uani 1 1 d . . . . .
H9 H 0.431003 0.685694 0.505054 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0718(2) 0.1341(3) 0.29112(11) 0.0515(8) Uani 1 1 d . . . . .
H18 H 0.045362 0.075164 0.269678 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6226(3) 0.5598(3) 0.38573(14) 0.0560(9) Uani 1 1 d . . . . .
C12 C 0.1956(3) 0.5016(3) 0.48731(12) 0.0523(8) Uani 1 1 d . . . . .
H12 H 0.136663 0.454109 0.483819 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6093(2) 0.3708(3) 0.34012(15) 0.0572(9) Uani 1 1 d . . . . .
H2 H 0.574129 0.299462 0.332031 0.069 Uiso 1 1 calc R U . . .
C17 C 0.0238(2) 0.2478(4) 0.29451(12) 0.0503(8) Uani 1 1 d . . . . .
C11 C 0.2014(4) 0.5889(4) 0.52487(14) 0.0681(11) Uani 1 1 d . . . . .
H11 H 0.145930 0.600390 0.546296 0.082 Uiso 1 1 calc R U . . .
C10 C 0.2891(4) 0.6583(4) 0.53045(15) 0.0714(12) Uani 1 1 d . . . . .
H10 H 0.291588 0.718710 0.554824 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7158(3) 0.5868(4) 0.36272(18) 0.0765(13) Uani 1 1 d . . . . .
H5 H 0.751065 0.658424 0.370290 0.092 Uiso 1 1 calc R U . . .
C4 C 0.7544(3) 0.5055(5) 0.32862(18) 0.0832(14) Uani 1 1 d . . . . .
H4 H 0.817263 0.521379 0.313370 0.100 Uiso 1 1 calc R U . . .
C3 C 0.7010(3) 0.3999(4) 0.31656(17) 0.0721(11) Uani 1 1 d . . . . .
H3 H 0.727084 0.347771 0.292270 0.086 Uiso 1 1 calc R U . . .
C21 C -0.1059(3) 0.1970(5) 0.23536(15) 0.0908(16) Uani 1 1 d . . . . .
H21A H -0.056727 0.173743 0.210400 0.136 Uiso 1 1 calc R U . . .
H21B H -0.165087 0.232540 0.219561 0.136 Uiso 1 1 calc R U . . .
H21C H -0.126521 0.126113 0.253950 0.136 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'
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'
Pd Pd -0.9988 1.0072 '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
O1 Pd1 Cl1 88.61(6) . . ?
O1 Pd1 N2 90.36(8) . . ?
O1 Pd1 N1 167.51(9) . . ?
N2 Pd1 Cl1 166.54(7) . . ?
N2 Pd1 N1 88.57(9) . . ?
N1 Pd1 Cl1 95.28(7) . . ?
C6 S1 C7 90.41(16) . . ?
C20 O1 Pd1 119.52(16) . . ?
C14 N2 Pd1 122.80(18) . . ?
C14 N2 C13 118.2(2) . . ?
C13 N2 Pd1 118.71(17) . . ?
C7 N1 Pd1 123.0(2) . . ?
C7 N1 C1 112.2(3) . . ?
C1 N1 Pd1 124.4(2) . . ?
O1 C20 C15 124.7(2) . . ?
O1 C20 C19 118.6(3) . . ?
C19 C20 C15 116.7(2) . . ?
C14 C15 C20 122.3(2) . . ?
C16 C15 C20 120.3(3) . . ?
C16 C15 C14 117.1(3) . . ?
C17 O2 C21 118.5(4) . . ?
N2 C14 C15 125.4(2) . . ?
N2 C14 H14 117.3 . . ?
C15 C14 H14 117.3 . . ?
N1 C7 S1 114.1(2) . . ?
N1 C7 C8 126.1(3) . . ?
C8 C7 S1 119.8(2) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.9(3) . . ?
C18 C19 H19 119.1 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C6 C1 N1 113.0(3) . . ?
C2 C1 N1 127.3(3) . . ?
C2 C1 C6 119.7(3) . . ?
C13 C8 C7 122.4(3) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 C13 117.7(3) . . ?
C8 C13 N2 120.6(3) . . ?
C12 C13 N2 119.2(3) . . ?
C12 C13 C8 120.2(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 H9 119.2 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C1 C6 S1 110.1(3) . . ?
C5 C6 S1 128.9(3) . . ?
C5 C6 C1 121.0(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
O2 C17 C18 124.7(3) . . ?
C16 C17 O2 116.1(3) . . ?
C16 C17 C18 119.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 H5 120.8 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.9(4) . . ?
C3 C4 H4 119.6 . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
Pd1 Cl1 2.3323(8) . ?
Pd1 O1 1.9837(17) . ?
Pd1 N2 1.985(2) . ?
Pd1 N1 2.034(2) . ?
S1 C7 1.736(3) . ?
S1 C6 1.719(4) . ?
O1 C20 1.317(3) . ?
N2 C14 1.298(3) . ?
N2 C13 1.420(3) . ?
N1 C7 1.307(4) . ?
N1 C1 1.407(4) . ?
C20 C15 1.421(4) . ?
C20 C19 1.409(4) . ?
C15 C14 1.420(4) . ?
C15 C16 1.415(4) . ?
O2 C17 1.377(4) . ?
O2 C21 1.393(5) . ?
C14 H14 0.9300 . ?
C7 C8 1.457(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(4) . ?
C1 C6 1.403(4) . ?
C1 C2 1.383(5) . ?
C8 C13 1.409(4) . ?
C8 C9 1.404(4) . ?
C13 C12 1.390(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.394(5) . ?
C6 C5 1.391(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.390(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.378(6) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.371(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.386(6) . ?
C3 H3 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
Pd1 O1 C20 C15 -30.3(3) . . . . ?
Pd1 O1 C20 C19 152.0(2) . . . . ?
Pd1 N2 C14 C15 4.5(4) . . . . ?
Pd1 N2 C13 C8 43.6(3) . . . . ?
Pd1 N2 C13 C12 -136.6(2) . . . . ?
Pd1 N1 C7 S1 -176.69(12) . . . . ?
Pd1 N1 C7 C8 2.9(4) . . . . ?
Pd1 N1 C1 C6 177.3(2) . . . . ?
Pd1 N1 C1 C2 -1.1(4) . . . . ?
S1 C7 C8 C13 157.4(2) . . . . ?
S1 C7 C8 C9 -19.2(4) . . . . ?
S1 C6 C5 C4 -177.5(3) . . . . ?
O1 C20 C15 C14 -4.9(4) . . . . ?
O1 C20 C15 C16 -178.9(2) . . . . ?
O1 C20 C19 C18 179.7(3) . . . . ?
N2 C13 C12 C11 -174.5(3) . . . . ?
N1 C7 C8 C13 -22.2(4) . . . . ?
N1 C7 C8 C9 161.2(3) . . . . ?
N1 C1 C6 S1 -3.4(3) . . . . ?
N1 C1 C6 C5 176.7(3) . . . . ?
N1 C1 C2 C3 -178.5(3) . . . . ?
C20 C15 C14 N2 19.7(4) . . . . ?
C20 C15 C16 C17 -1.0(4) . . . . ?
C20 C19 C18 C17 -0.5(5) . . . . ?
C15 C20 C19 C18 1.8(4) . . . . ?
C15 C16 C17 O2 -178.4(3) . . . . ?
C15 C16 C17 C18 2.4(5) . . . . ?
C14 N2 C13 C8 -142.8(3) . . . . ?
C14 N2 C13 C12 37.0(4) . . . . ?
C14 C15 C16 C17 -175.3(3) . . . . ?
C7 S1 C6 C1 1.0(2) . . . . ?
C7 S1 C6 C5 -179.1(3) . . . . ?
C7 N1 C1 C6 4.8(3) . . . . ?
C7 N1 C1 C2 -173.7(3) . . . . ?
C7 C8 C13 N2 -3.5(4) . . . . ?
C7 C8 C13 C12 176.7(3) . . . . ?
C7 C8 C9 C10 -179.8(3) . . . . ?
C19 C20 C15 C14 172.8(2) . . . . ?
C19 C20 C15 C16 -1.1(4) . . . . ?
C19 C18 C17 O2 179.2(3) . . . . ?
C19 C18 C17 C16 -1.7(5) . . . . ?
C16 C15 C14 N2 -166.1(3) . . . . ?
C1 N1 C7 S1 -4.0(3) . . . . ?
C1 N1 C7 C8 175.6(3) . . . . ?
C1 C6 C5 C4 2.5(6) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C8 C13 C12 C11 5.4(5) . . . . ?
C8 C9 C10 C11 1.0(6) . . . . ?
C13 N2 C14 C15 -168.8(3) . . . . ?
C13 C8 C9 C10 3.5(5) . . . . ?
C13 C12 C11 C10 -0.8(5) . . . . ?
C9 C8 C13 N2 173.2(3) . . . . ?
C9 C8 C13 C12 -6.7(4) . . . . ?
C6 S1 C7 N1 1.8(2) . . . . ?
C6 S1 C7 C8 -177.9(2) . . . . ?
C6 C1 C2 C3 3.2(5) . . . . ?
C6 C5 C4 C3 1.3(7) . . . . ?
C12 C11 C10 C9 -2.5(6) . . . . ?
C2 C1 C6 S1 175.2(3) . . . . ?
C2 C1 C6 C5 -4.7(5) . . . . ?
C5 C4 C3 C2 -2.8(7) . . . . ?
C21 O2 C17 C16 -177.3(3) . . . . ?
C21 O2 C17 C18 1.8(5) . . . . ?
