#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:38:01 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/99/1559978.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_1559978
loop_
_publ_author_name
'Sinclair, Geoffrey S.'
'Claridge, Robert C. M.'
'Kukor, Andrew J.'
'Hopkins, W. Scott'
'Schipper, Derek J.'
_publ_section_title
;
 N-Oxide S--O chalcogen bonding in conjugated materials
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2304
_journal_page_last               2312
_journal_paper_doi               10.1039/D0SC06583H
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C30 H36 N2 S2'
_chemical_formula_sum            'C30 H36 N2 S2'
_chemical_formula_weight         488.73
_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
_audit_block_doi                 10.5517/ccdc.csd.cc26qqb0
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-01 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                96.573(2)
_cell_angle_beta                 98.931(2)
_cell_angle_gamma                99.536(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0096(4)
_cell_length_b                   11.6756(6)
_cell_length_c                   17.1032(9)
_cell_measurement_reflns_used    576
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_cell_volume                     1349.48(13)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker Kappa APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_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  0.0784
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24263
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.787
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       needle
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.042
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0549
_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)+(0.0169P)²+0.0253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3270
_reflns_number_total             6520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06583h2.cif
_cod_data_source_block           DS23_0m
_cod_depositor_comments
'Adding full bibliography for 1559978--1559979.cif.'
_cod_database_code               1559978
_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   0.895
_shelx_estimated_absorpt_t_max   0.996
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
S1A S 0.57908(8) 0.86487(5) 0.56519(4) 0.0498(2) Uani 1 1 d . . . . .
C2A C 0.4654(3) 0.74646(19) 0.49510(13) 0.0411(6) Uani 1 1 d . . . . .
N3A N 0.2755(3) 0.73743(16) 0.47447(12) 0.0533(5) Uani 1 1 d . . . . .
C4A C 0.2160(3) 0.8284(2) 0.51542(14) 0.0554(7) Uani 1 1 d . . . . .
H4A H 0.084675 0.835970 0.507897 0.066 Uiso 1 1 calc R U . . .
C5A C 0.3545(3) 0.9071(2) 0.56727(14) 0.0423(6) Uani 1 1 d . . . . .
C6A C 0.3322(3) 1.01171(19) 0.61863(13) 0.0419(6) Uani 1 1 d . . . . .
C7A C 0.1498(3) 1.0402(2) 0.62066(15) 0.0589(7) Uani 1 1 d . . . . .
H7A H 0.039401 0.991983 0.589033 0.071 Uiso 1 1 calc R U . . .
C8A C 0.1272(3) 1.1391(2) 0.66875(15) 0.0574(7) Uani 1 1 d . . . . .
H8A H 0.002030 1.155964 0.668422 0.069 Uiso 1 1 calc R U . . .
C9A C 0.2857(3) 1.2132(2) 0.71705(14) 0.0458(6) Uani 1 1 d . . . . .
C10A C 0.4689(3) 1.1850(2) 0.71410(14) 0.0556(7) Uani 1 1 d . . . . .
H10A H 0.579341 1.233522 0.745534 0.067 Uiso 1 1 calc R U . . .
C11A C 0.4921(3) 1.0880(2) 0.66629(14) 0.0540(7) Uani 1 1 d . . . . .
H11A H 0.617944 1.072594 0.665630 0.065 Uiso 1 1 calc R U . . .
C12A C 0.2685(3) 1.3207(2) 0.77196(14) 0.0564(7) Uani 1 1 d . . . . .
H12A H 0.326693 1.312800 0.825888 0.068 Uiso 1 1 calc R U . . .
H12B H 0.347618 1.388274 0.756949 0.068 Uiso 1 1 calc R U . . .
C13A C 0.0658(3) 1.3474(2) 0.77412(14) 0.0562(7) Uani 1 1 d . . . . .
H13A H -0.016485 1.280386 0.788250 0.067 Uiso 1 1 calc R U . . .
H13B H 0.007761 1.360114 0.721270 0.067 Uiso 1 1 calc R U . . .
C14A C 0.0702(3) 1.4549(2) 0.83373(15) 0.0601(7) Uani 1 1 d . . . . .
H14A H 0.142295 1.445168 0.884982 0.072 Uiso 1 1 calc R U . . .
H14B H 0.142474 1.522668 0.816187 0.072 Uiso 1 1 calc R U . . .
C15A C -0.1274(4) 1.4802(2) 0.84557(16) 0.0673(8) Uani 1 1 d . . . . .
H15A H -0.199375 1.490890 0.794552 0.081 Uiso 1 1 calc R U . . .
H15B H -0.200305 1.412510 0.862956 0.081 Uiso 1 1 calc R U . . .
C16A C -0.1184(4) 1.5865(2) 0.90528(18) 0.0855(9) Uani 1 1 d . . . . .
H16A H -0.030347 1.580535 0.953737 0.103 Uiso 1 1 calc R U . . .
H16B H -0.061184 1.655175 0.884093 0.103 Uiso 1 1 calc R U . . .
C17A C -0.3102(5) 1.6055(3) 0.9270(2) 0.1165(13) Uani 1 1 d . . . . .
H17A H -0.291665 1.679911 0.960280 0.175 Uiso 1 1 calc R U . . .
H17B H -0.359362 1.544042 0.955566 0.175 Uiso 1 1 calc R U . . .
H17C H -0.402955 1.604732 0.879276 0.175 Uiso 1 1 calc R U . . .
S1B S 0.46270(8) 0.54155(5) 0.39439(4) 0.0482(2) Uani 1 1 d . . . . .
C2B C 0.5756(3) 0.66362(19) 0.46262(13) 0.0413(6) Uani 1 1 d . . . . .
N3B N 0.7647(3) 0.67474(16) 0.48229(11) 0.0509(5) Uani 1 1 d . . . . .
C4B C 0.8284(3) 0.5845(2) 0.44158(14) 0.0529(7) Uani 1 1 d . . . . .
H4B H 0.960799 0.579556 0.447956 0.063 Uiso 1 1 calc R U . . .
C5B C 0.6888(3) 0.50252(19) 0.39141(13) 0.0415(6) Uani 1 1 d . . . . .
C6B C 0.7155(3) 0.39848(19) 0.34033(13) 0.0426(6) Uani 1 1 d . . . . .
C7B C 0.8966(3) 0.3654(2) 0.34552(14) 0.0596(7) Uani 1 1 d . . . . .
H7B H 1.002480 0.409222 0.382349 0.071 Uiso 1 1 calc R U . . .
C8B C 0.9237(4) 0.2684(2) 0.29711(15) 0.0620(7) Uani 1 1 d . . . . .
H8B H 1.047620 0.248335 0.302296 0.074 Uiso 1 1 calc R U . . .
C9B C 0.7731(3) 0.20105(19) 0.24169(14) 0.0463(6) Uani 1 1 d . . . . .
C10B C 0.5928(3) 0.2343(2) 0.23676(15) 0.0628(7) Uani 1 1 d . . . . .
H10B H 0.487115 0.190455 0.199841 0.075 Uiso 1 1 calc R U . . .
C11B C 0.5640(3) 0.3307(2) 0.28481(15) 0.0588(7) Uani 1 1 d . . . . .
H11B H 0.439761 0.350258 0.279628 0.071 Uiso 1 1 calc R U . . .
C12B C 0.7946(3) 0.0924(2) 0.18874(14) 0.0579(7) Uani 1 1 d . . . . .
H12C H 0.733084 0.024353 0.209487 0.070 Uiso 1 1 calc R U . . .
H12D H 0.720443 0.092184 0.135864 0.070 Uiso 1 1 calc R U . . .
C13B C 0.9987(4) 0.0766(2) 0.17954(15) 0.0578(7) Uani 1 1 d . . . . .
H13C H 1.073012 0.072046 0.231530 0.069 Uiso 1 1 calc R U . . .
H13D H 1.063598 0.144573 0.159784 0.069 Uiso 1 1 calc R U . . .
C14B C 0.9994(3) -0.0332(2) 0.12260(14) 0.0584(7) Uani 1 1 d . . . . .
H14C H 0.937003 -0.100790 0.143527 0.070 Uiso 1 1 calc R U . . .
H14D H 0.919958 -0.029432 0.071518 0.070 Uiso 1 1 calc R U . . .
C15B C 1.1996(3) -0.0523(2) 0.10854(14) 0.0623(7) Uani 1 1 d . . . . .
H15C H 1.262179 0.014734 0.087122 0.075 Uiso 1 1 calc R U . . .
H15D H 1.279601 -0.056290 0.159434 0.075 Uiso 1 1 calc R U . . .
C16B C 1.1943(4) -0.1622(2) 0.05200(16) 0.0717(8) Uani 1 1 d . . . . .
H16C H 1.114417 -0.157845 0.001147 0.086 Uiso 1 1 calc R U . . .
H16D H 1.130536 -0.228973 0.073346 0.086 Uiso 1 1 calc R U . . .
C17B C 1.3937(4) -0.1836(3) 0.03732(18) 0.1007(11) Uani 1 1 d . . . . .
H17D H 1.377700 -0.254842 0.000901 0.151 Uiso 1 1 calc R U . . .
H17E H 1.473056 -0.190349 0.087037 0.151 Uiso 1 1 calc R U . . .
H17F H 1.456911 -0.119109 0.014722 0.151 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'
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
C2A S1A C5A 89.63(11) . . ?
N3A C2A C2B 123.65(18) . . ?
N3A C2A S1A 115.05(17) . . ?
C2B C2A S1A 121.30(15) . . ?
C2A N3A C4A 109.55(19) . . ?
C5A C4A N3A 117.7(2) . . ?
C5A C4A H4A 121.1 . . ?
N3A C4A H4A 121.1 . . ?
C4A C5A C6A 129.2(2) . . ?
C4A C5A S1A 108.07(17) . . ?
C6A C5A S1A 122.75(17) . . ?
C7A C6A C11A 116.7(2) . . ?
C7A C6A C5A 121.0(2) . . ?
C11A C6A C5A 122.3(2) . . ?
C6A C7A C8A 121.5(2) . . ?
C6A C7A H7A 119.3 . . ?
C8A C7A H7A 119.3 . . ?
C9A C8A C7A 121.6(2) . . ?
C9A C8A H8A 119.2 . . ?
C7A C8A H8A 119.2 . . ?
C8A C9A C10A 116.7(2) . . ?
C8A C9A C12A 123.7(2) . . ?
C10A C9A C12A 119.6(2) . . ?
C11A C10A C9A 121.9(2) . . ?
C11A C10A H10A 119.1 . . ?
C9A C10A H10A 119.1 . . ?
C10A C11A C6A 121.6(2) . . ?
C10A C11A H11A 119.2 . . ?
C6A C11A H11A 119.2 . . ?
C13A C12A C9A 117.90(19) . . ?
C13A C12A H12A 107.8 . . ?
C9A C12A H12A 107.8 . . ?
C13A C12A H12B 107.8 . . ?
C9A C12A H12B 107.8 . . ?
H12A C12A H12B 107.2 . . ?
C12A C13A C14A 112.12(19) . . ?
C12A C13A H13A 109.2 . . ?
C14A C13A H13A 109.2 . . ?
C12A C13A H13B 109.2 . . ?
C14A C13A H13B 109.2 . . ?
H13A C13A H13B 107.9 . . ?
C15A C14A C13A 115.3(2) . . ?
C15A C14A H14A 108.4 . . ?
C13A C14A H14A 108.4 . . ?
C15A C14A H14B 108.4 . . ?
C13A C14A H14B 108.4 . . ?
H14A C14A H14B 107.5 . . ?
C16A C15A C14A 114.1(2) . . ?
C16A C15A H15A 108.7 . . ?
C14A C15A H15A 108.7 . . ?
C16A C15A H15B 108.7 . . ?
C14A C15A H15B 108.7 . . ?
H15A C15A H15B 107.6 . . ?
C17A C16A C15A 115.8(3) . . ?
C17A C16A H16A 108.3 . . ?
C15A C16A H16A 108.3 . . ?
C17A C16A H16B 108.3 . . ?
C15A C16A H16B 108.3 . . ?
H16A C16A H16B 107.4 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C2B S1B C5B 89.62(11) . . ?
N3B C2B C2A 123.13(18) . . ?
N3B C2B S1B 114.93(17) . . ?
C2A C2B S1B 121.93(15) . . ?
C2B N3B C4B 110.18(18) . . ?
C5B C4B N3B 116.9(2) . . ?
C5B C4B H4B 121.6 . . ?
N3B C4B H4B 121.6 . . ?
C4B C5B C6B 128.3(2) . . ?
C4B C5B S1B 108.36(16) . . ?
C6B C5B S1B 123.28(16) . . ?
C11B C6B C7B 116.9(2) . . ?
C11B C6B C5B 122.2(2) . . ?
C7B C6B C5B 120.9(2) . . ?
C6B C7B C8B 121.3(2) . . ?
C6B C7B H7B 119.3 . . ?
C8B C7B H7B 119.3 . . ?
C9B C8B C7B 121.7(2) . . ?
C9B C8B H8B 119.1 . . ?
C7B C8B H8B 119.1 . . ?
C8B C9B C10B 116.7(2) . . ?
C8B C9B C12B 123.6(2) . . ?
C10B C9B C12B 119.6(2) . . ?
C9B C10B C11B 122.0(2) . . ?
C9B C10B H10B 119.0 . . ?
C11B C10B H10B 119.0 . . ?
C6B C11B C10B 121.2(2) . . ?
C6B C11B H11B 119.4 . . ?
C10B C11B H11B 119.4 . . ?
C13B C12B C9B 117.76(19) . . ?
C13B C12B H12C 107.9 . . ?
C9B C12B H12C 107.9 . . ?
C13B C12B H12D 107.9 . . ?
C9B C12B H12D 107.9 . . ?
H12C C12B H12D 107.2 . . ?
C12B C13B C14B 112.5(2) . . ?
C12B C13B H13C 109.1 . . ?
C14B C13B H13C 109.1 . . ?
C12B C13B H13D 109.1 . . ?
C14B C13B H13D 109.1 . . ?
H13C C13B H13D 107.8 . . ?
C15B C14B C13B 115.2(2) . . ?
C15B C14B H14C 108.5 . . ?
C13B C14B H14C 108.5 . . ?
C15B C14B H14D 108.5 . . ?
C13B C14B H14D 108.5 . . ?
H14C C14B H14D 107.5 . . ?
C16B C15B C14B 113.7(2) . . ?
C16B C15B H15C 108.8 . . ?
C14B C15B H15C 108.8 . . ?
C16B C15B H15D 108.8 . . ?
C14B C15B H15D 108.8 . . ?
H15C C15B H15D 107.7 . . ?
C15B C16B C17B 114.6(2) . . ?
C15B C16B H16C 108.6 . . ?
C17B C16B H16C 108.6 . . ?
C15B C16B H16D 108.6 . . ?
C17B C16B H16D 108.6 . . ?
H16C C16B H16D 107.6 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 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
S1A C2A 1.715(2) . ?
S1A C5A 1.730(2) . ?
C2A N3A 1.306(2) . ?
C2A C2B 1.449(3) . ?
N3A C4A 1.363(3) . ?
C4A C5A 1.351(3) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.465(3) . ?
C6A C7A 1.378(3) . ?
C6A C11A 1.390(3) . ?
C7A C8A 1.385(3) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.377(3) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.384(3) . ?
C9A C12A 1.513(3) . ?
C10A C11A 1.368(3) . ?
C10A H10A 0.9300 . ?
C11A H11A 0.9300 . ?
C12A C13A 1.509(3) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C14A 1.516(3) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.502(3) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A C16A 1.500(3) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A C17A 1.494(4) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
S1B C2B 1.726(2) . ?
S1B C5B 1.727(2) . ?
C2B N3B 1.296(3) . ?
N3B C4B 1.370(3) . ?
C4B C5B 1.360(3) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.469(3) . ?
C6B C11B 1.376(3) . ?
C6B C7B 1.380(3) . ?
C7B C8B 1.382(3) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.370(3) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.376(3) . ?
C9B C12B 1.515(3) . ?
C10B C11B 1.377(3) . ?
C10B H10B 0.9300 . ?
C11B H11B 0.9300 . ?
C12B C13B 1.502(3) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.520(3) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.508(3) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B C16B 1.507(3) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B C17B 1.513(3) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
