#------------------------------------------------------------------------------
#$Date: 2022-01-03 23:45:57 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271751 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519256.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_4519256
loop_
_publ_author_name
'Teoman, Baran'
'Muneeswaran, Zilma Pereira'
'Verma, Gaurav'
'Chen, Dailin'
'Brinzari, Tatiana V.'
'Almeda-Ahmadi, Allison'
'Norambuena, Javiera'
'Xu, Shaopeng'
'Ma, Shengqian'
'Boyd, Jeffrey M.'
'Armenante, Piero M.'
'Potanin, Andrei'
'Pan, Long'
'Asefa, Tewodros'
'Dubovoy, Viktor'
_publ_section_title
;
 Cetylpyridinium Trichlorostannate: Synthesis, Antimicrobial Properties,
 and Controlled-Release Properties via Electrical Resistance Tomography
;
_journal_issue                   51
_journal_name_full               'ACS Omega'
_journal_page_first              35433
_journal_page_last               35441
_journal_paper_doi               10.1021/acsomega.1c04034
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         '0.5(Cl3 Sn), 0.5(C21 H38 N)'
_chemical_formula_sum            'C10.5 H19 Cl1.5 N0.5 Sn0.5'
_chemical_formula_weight         264.78
_chemical_name_systematic        CPC-Sn
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.6855(8)
_cell_length_b                   9.6290(3)
_cell_length_c                   9.1455(3)
_cell_measurement_reflns_used    9545
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      149.356
_cell_measurement_theta_min      6.394
_cell_volume                     2434.79(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36751
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.678
_diffrn_reflns_theta_min         3.197
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.402
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.3953
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1567 before and 0.0847 after correction.
The Ratio of minimum to maximum transmission is 0.5244.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0287
_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)+(0.0119P)²+5.2799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4611
_reflns_number_total             4967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c04034_si_001.cif
_cod_data_source_block           colgate_cpc_sn
_cod_original_formula_sum        'C10.50 H19 Cl1.50 N0.50 Sn0.50'
_cod_database_code               4519256
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C19(H19A,H19B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C5(H5), C2(H2), C3(H3)
2.c 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, 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
Sn1 Sn -0.13401(2) 0.28921(2) 1.17965(2) 0.01497(6) Uani 1 1 d . . . . .
Cl2 Cl -0.05998(2) 0.36142(7) 1.05668(7) 0.01935(14) Uani 1 1 d . . . . .
Cl1 Cl -0.18416(2) 0.44717(7) 1.02059(7) 0.01953(14) Uani 1 1 d . . . . .
Cl3 Cl -0.11940(2) 0.46563(7) 1.37645(7) 0.02187(14) Uani 1 1 d . . . . .
N1 N 0.11666(8) 0.1845(2) 0.7968(2) 0.0126(4) Uani 1 1 d . . . . .
C4 C 0.04724(10) 0.2542(3) 0.9184(3) 0.0187(6) Uani 1 1 d . . . . .
H4 H 0.031504 0.319235 0.977963 0.022 Uiso 1 1 calc R . . . .
C1 C 0.09364(10) 0.0698(3) 0.7452(3) 0.0153(5) Uani 1 1 d . . . . .
H1 H 0.109793 0.006687 0.684530 0.018 Uiso 1 1 calc R . . . .
C5 C 0.09439(10) 0.2764(3) 0.8820(3) 0.0168(5) Uani 1 1 d . . . . .
H5 H 0.111230 0.356683 0.917108 0.020 Uiso 1 1 calc R . . . .
C2 C 0.04653(10) 0.0442(3) 0.7804(3) 0.0169(5) Uani 1 1 d . . . . .
H2 H 0.030384 -0.037021 0.744715 0.020 Uiso 1 1 calc R . . . .
C3 C 0.02296(9) 0.1362(3) 0.8674(3) 0.0176(5) Uani 1 1 d . . . . .
H3 H -0.009424 0.119236 0.892056 0.021 Uiso 1 1 calc R . . . .
C6 C 0.16786(9) 0.2089(3) 0.7623(3) 0.0145(5) Uani 1 1 d . . . . .
H6A H 0.174452 0.309916 0.763119 0.017 Uiso 1 1 calc R . . . .
H6B H 0.173215 0.173527 0.662766 0.017 Uiso 1 1 calc R . . . .
C7 C 0.20273(9) 0.1370(3) 0.8723(3) 0.0161(5) Uani 1 1 d . . . . .
H7A H 0.199217 0.035076 0.862052 0.019 Uiso 1 1 calc R . . . .
H7B H 0.194508 0.162622 0.972861 0.019 Uiso 1 1 calc R . . . .
C8 C 0.25503(9) 0.1779(3) 0.8488(3) 0.0157(5) Uani 1 1 d . . . . .
H8A H 0.275413 0.148430 0.935345 0.019 Uiso 1 1 calc R . . . .
H8B H 0.256920 0.280406 0.842602 0.019 Uiso 1 1 calc R . . . .
C9 C 0.27605(9) 0.1157(3) 0.7113(3) 0.0148(5) Uani 1 1 d . . . . .
H9A H 0.275783 0.013174 0.718653 0.018 Uiso 1 1 calc R . . . .
H9B H 0.255338 0.142381 0.624297 0.018 Uiso 1 1 calc R . . . .
C10 C 0.32766(9) 0.1650(3) 0.6909(3) 0.0151(5) Uani 1 1 d . . . . .
H10A H 0.347634 0.144182 0.781152 0.018 Uiso 1 1 calc R . . . .
H10B H 0.327375 0.267023 0.677671 0.018 Uiso 1 1 calc R . . . .
C11 C 0.35131(9) 0.0985(3) 0.5607(3) 0.0152(5) Uani 1 1 d . . . . .
H11A H 0.354263 -0.002749 0.577592 0.018 Uiso 1 1 calc R . . . .
H11B H 0.330178 0.112805 0.471347 0.018 Uiso 1 1 calc R . . . .
C12 C 0.40119(9) 0.1582(3) 0.5360(3) 0.0141(5) Uani 1 1 d . . . . .
H12A H 0.422212 0.143184 0.625446 0.017 Uiso 1 1 calc R . . . .
H12B H 0.398106 0.259670 0.520785 0.017 Uiso 1 1 calc R . . . .
C16 C 0.55046(9) 0.1605(3) 0.2338(3) 0.0162(5) Uani 1 1 d . . . . .
H16A H 0.546943 0.262167 0.220775 0.019 Uiso 1 1 calc R . . . .
H16B H 0.570797 0.144431 0.324415 0.019 Uiso 1 1 calc R . . . .
C18 C 0.62683(10) 0.1629(3) 0.0894(3) 0.0169(5) Uani 1 1 d . . . . .
H18A H 0.623811 0.264832 0.077591 0.020 Uiso 1 1 calc R . . . .
H18B H 0.646396 0.145232 0.181147 0.020 Uiso 1 1 calc R . . . .
C20 C 0.70456(10) 0.1650(3) -0.0471(3) 0.0234(6) Uani 1 1 d . . . . .
H20A H 0.702219 0.267026 -0.059233 0.028 Uiso 1 1 calc R . . . .
H20B H 0.723101 0.146387 0.046268 0.028 Uiso 1 1 calc R . . . .
C13 C 0.42574(9) 0.0952(3) 0.4056(3) 0.0146(5) Uani 1 1 d . . . . .
H13A H 0.429329 -0.006098 0.420967 0.018 Uiso 1 1 calc R . . . .
H13B H 0.404773 0.109596 0.315897 0.018 Uiso 1 1 calc R . . . .
C14 C 0.47544(9) 0.1581(3) 0.3829(3) 0.0148(5) Uani 1 1 d . . . . .
H14A H 0.471776 0.259581 0.368570 0.018 Uiso 1 1 calc R . . . .
H14B H 0.496354 0.143299 0.472628 0.018 Uiso 1 1 calc R . . . .
C15 C 0.50045(9) 0.0975(3) 0.2527(3) 0.0151(5) Uani 1 1 d . . . . .
H15A H 0.479930 0.113768 0.162450 0.018 Uiso 1 1 calc R . . . .
H15B H 0.503813 -0.004171 0.266045 0.018 Uiso 1 1 calc R . . . .
C19 C 0.65363(10) 0.1054(3) -0.0381(3) 0.0187(6) Uani 1 1 d . . . . .
H19A H 0.634788 0.126071 -0.130446 0.022 Uiso 1 1 calc R . . . .
H19B H 0.655871 0.003144 -0.028305 0.022 Uiso 1 1 calc R . . . .
C17 C 0.57633(9) 0.1016(3) 0.1043(3) 0.0167(5) Uani 1 1 d . . . . .
H17A H 0.556511 0.120014 0.013190 0.020 Uiso 1 1 calc R . . . .
H17B H 0.579168 -0.000390 0.115828 0.020 Uiso 1 1 calc R . . . .
C21 C 0.73195(12) 0.1054(4) -0.1720(4) 0.0328(8) Uani 1 1 d . . . . .
H21A H 0.714442 0.126379 -0.265221 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.734812 0.004551 -0.160183 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.764302 0.146789 -0.171195 0.049 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
Cl2 Sn1 Cl3 91.67(2) . . ?
Cl1 Sn1 Cl2 90.73(2) . . ?
Cl1 Sn1 Cl3 94.05(2) . . ?
C1 N1 C5 121.2(2) . . ?
C1 N1 C6 119.6(2) . . ?
C5 N1 C6 119.2(2) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0(2) . . ?
C2 C1 H1 120.0 . . ?
N1 C5 C4 120.3(3) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
N1 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
N1 C6 C7 111.5(2) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.3(2) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C7 C8 C9 114.7(2) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.1(2) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C9 C10 C11 114.0(2) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 112.7(2) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C11 C12 C13 114.2(2) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H16A C16 H16B 107.7 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C17 C16 C15 113.8(2) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C19 C18 C17 114.4(2) . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H20A C20 H20B 107.7 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C21 C20 C19 113.4(3) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 112.9(2) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.8(2) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 C16 112.7(2) . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C18 C19 C20 113.1(2) . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C16 C17 C18 113.2(2) . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 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
Sn1 Cl2 2.4873(6) . ?
Sn1 Cl1 2.4797(6) . ?
Sn1 Cl3 2.4927(7) . ?
N1 C1 1.348(3) . ?
N1 C5 1.349(3) . ?
N1 C6 1.486(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C4 C3 1.389(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(4) . ?
C5 H5 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.527(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.534(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.526(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.530(4) . ?
C16 C17 1.525(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.518(4) . ?
C18 C17 1.530(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.529(4) . ?
C20 C21 1.516(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.524(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
