#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:54:01 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302533 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/53/1575367.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_1575367
loop_
_publ_author_name
'Singh, Ashi'
'Avinash, Kiran'
'Pradhan, Amit Kumar'
'Prajapati, Aditya Kumar'
'Edwards, Alison J.'
'Thomas, Sajesh P.'
_publ_section_title
;
 Weak yet directional: supramolecular interactions of thiols unravelled by
 quantum crystallography.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              16016
_journal_page_last               16026
_journal_paper_doi               10.1039/d5sc04450b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C19 H16 S'
_chemical_formula_sum            'C19 H16 S'
_chemical_formula_weight         276.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-01-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-06-03 deposited with the CCDC.	2025-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.460(1)
_cell_angle_beta                 90.062(1)
_cell_angle_gamma                116.424(1)
_cell_formula_units_Z            4
_cell_length_a                   9.5965(2)
_cell_length_b                   10.3127(3)
_cell_length_c                   17.1393(5)
_cell_measurement_reflns_used    66341
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.23
_cell_volume                     1502.82(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300(1)
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66341
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.202
_exptl_crystal_colour            'clear light colorless'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             584.0
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.2300
_refine_diff_density_min         -0.2402
_refine_diff_density_rms         0.0405
_refine_ls_d_res_high            0.7107
_refine_ls_d_res_low             9.1370
_refine_ls_goodness_of_fit_ref   1.0938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0938
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²+0.1478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                6450
_reflns_number_total             8763
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc04450b2.cif
_cod_data_source_block           TPHN_RT
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'conStr' was changed
to 'constr' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575356--1575368.cif.
;
_cod_database_code               1575367
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
S1 S 0.73111(4) 0.16244(3) -0.046077(17) 0.05651(9) Uani 1.000000 .
S2 S 0.70332(5) 0.69830(5) 0.62366(2) 0.08005(12) Uani 1.000000 .
C14 C 0.70860(10) 0.39789(10) -0.09107(5) 0.03581(18) Uani 1.000000 .
C8 C 0.66142(10) 0.35577(10) 0.05111(5) 0.03731(19) Uani 1.000000 .
C1 C 0.63320(11) 0.28416(10) -0.03523(5) 0.03719(19) Uani 1.000000 .
C2 C 0.45917(11) 0.19124(10) -0.05940(5) 0.0419(2) Uani 1.000000 .
C33 C 0.65184(11) 0.79806(10) 0.49145(5) 0.0402(2) Uani 1.000000 .
C20 C 0.62269(11) 0.80747(11) 0.57926(5) 0.0427(2) Uani 1.000000 .
C21 C 0.44790(12) 0.74593(11) 0.59208(5) 0.0440(2) Uani 1.000000 .
C13 C 0.74045(11) 0.50617(11) 0.07315(6) 0.0430(2) Uani 1.000000 .
C15 C 0.61979(12) 0.44296(12) -0.13396(6) 0.0464(2) Uani 1.000000 .
C27 C 0.71029(11) 0.96663(12) 0.62005(6) 0.0474(2) Uani 1.000000 .
C7 C 0.34482(12) 0.20884(12) -0.01638(7) 0.0494(2) Uani 1.000000 .
C19 C 0.86942(12) 0.46540(12) -0.09643(6) 0.0479(2) Uani 1.000000 .
C34 C 0.53454(14) 0.75984(12) 0.43348(6) 0.0498(2) Uani 1.000000 .
C9 C 0.60671(13) 0.26833(13) 0.11088(6) 0.0491(2) Uani 1.000000 .
C32 C 0.74599(12) 1.08200(12) 0.57757(7) 0.0525(3) Uani 1.000000 .
C26 C 0.37956(13) 0.83764(13) 0.61478(6) 0.0501(2) Uani 1.000000 .
C17 C 0.84955(13) 0.61836(13) -0.18574(7) 0.0541(3) Uani 1.000000 .
C18 C 0.93965(13) 0.57504(13) -0.14289(7) 0.0546(3) Uani 1.000000 .
C38 C 0.80292(14) 0.83754(14) 0.46800(7) 0.0567(3) Uani 1.000000 .
C10 C 0.63328(14) 0.32990(15) 0.18966(6) 0.0581(3) Uani 1.000000 .
C12 C 0.76698(14) 0.56792(14) 0.15222(6) 0.0540(3) Uani 1.000000 .
C16 C 0.68984(13) 0.55233(13) -0.18103(7) 0.0555(3) Uani 1.000000 .
C3 C 0.41191(15) 0.09127(13) -0.12905(7) 0.0575(3) Uani 1.000000 .
C11 C 0.71395(15) 0.48045(15) 0.21054(7) 0.0601(3) Uani 1.000000 .
C36 C 0.71598(17) 0.80245(15) 0.33202(7) 0.0653(3) Uani 1.000000 .
C35 C 0.56629(16) 0.76182(15) 0.35427(7) 0.0625(3) Uani 1.000000 .
C22 C 0.35077(15) 0.59604(13) 0.57611(8) 0.0617(3) Uani 1.000000 .
C25 C 0.21883(14) 0.78111(15) 0.62077(8) 0.0620(3) Uani 1.000000 .
C6 C 0.18739(14) 0.12722(14) -0.04113(9) 0.0655(3) Uani 1.000000 .
C4 C 0.25522(18) 0.01039(15) -0.15313(9) 0.0733(4) Uani 1.000000 .
C31 C 0.81712(14) 1.22660(15) 0.61423(10) 0.0696(4) Uani 1.000000 .
C37 C 0.83447(17) 0.84017(16) 0.38926(8) 0.0678(3) Uani 1.000000 .
C28 C 0.74678(16) 0.99974(19) 0.70080(7) 0.0754(4) Uani 1.000000 .
C5 C 0.14237(17) 0.02762(15) -0.10921(9) 0.0755(4) Uani 1.000000 .
C24 C 0.12478(16) 0.63209(16) 0.60402(8) 0.0704(4) Uani 1.000000 .
C23 C 0.19156(16) 0.54021(16) 0.58186(9) 0.0743(4) Uani 1.000000 .
C29 C 0.81899(18) 1.1459(2) 0.73706(9) 0.0946(6) Uani 1.000000 .
C30 C 0.85411(16) 1.2589(2) 0.69369(11) 0.0864(5) Uani 1.000000 .
H7 H 0.3787(14) 0.2862(14) 0.0364(8) 0.071(4) Uiso 1.000000 .
H9 H 0.5440(14) 0.1527(14) 0.0939(7) 0.070(3) Uiso 1.000000 .
H26 H 0.4519(15) 0.9546(15) 0.6272(8) 0.074(4) Uiso 1.000000 .
H13 H 0.7849(14) 0.5777(13) 0.0287(7) 0.068(3) Uiso 1.000000 .
H34 H 0.4192(16) 0.7333(15) 0.4502(8) 0.084(4) Uiso 1.000000 .
H15 H 0.4968(15) 0.3955(14) -0.1305(7) 0.073(4) Uiso 1.000000 .
H19 H 0.9402(16) 0.4332(15) -0.0641(8) 0.081(4) Uiso 1.000000 .
H16 H 0.6211(16) 0.5852(15) -0.2136(8) 0.086(4) Uiso 1.000000 .
H32 H 0.7165(16) 1.0573(15) 0.5149(8) 0.081(4) Uiso 1.000000 .
H3 H 0.5016(17) 0.0825(15) -0.1631(8) 0.085(4) Uiso 1.000000 .
H17 H 0.9000(15) 0.7010(15) -0.2214(8) 0.080(4) Uiso 1.000000 .
H12 H 0.8315(16) 0.6856(16) 0.1676(8) 0.085(4) Uiso 1.000000 .
H25 H 0.1744(17) 0.8582(17) 0.6386(9) 0.095(5) Uiso 1.000000 .
H10 H 0.5930(16) 0.2599(16) 0.2337(9) 0.090(4) Uiso 1.000000 .
H38 H 0.8937(17) 0.8662(16) 0.5127(9) 0.092(4) Uiso 1.000000 .
H22 H 0.3995(19) 0.5254(18) 0.5585(10) 0.106(5) Uiso 1.000000 .
H35 H 0.4707(18) 0.7312(17) 0.3125(9) 0.097(5) Uiso 1.000000 .
H11 H 0.7340(18) 0.5266(17) 0.2709(10) 0.101(5) Uiso 1.000000 .
H24 H 0.0017(19) 0.5902(17) 0.6093(9) 0.101(5) Uiso 1.000000 .
H18 H 1.0639(18) 0.6245(17) -0.1460(9) 0.092(4) Uiso 1.000000 .
H23 H 0.121(2) 0.425(2) 0.5684(10) 0.116(5) Uiso 1.000000 .
H36 H 0.7397(18) 0.8050(17) 0.2704(10) 0.104(5) Uiso 1.000000 .
H6 H 0.1030(18) 0.1461(17) -0.0066(9) 0.095(5) Uiso 1.000000 .
H28 H 0.7179(18) 0.9124(17) 0.7323(9) 0.095(5) Uiso 1.000000 .
H31 H 0.847(2) 1.321(2) 0.5796(11) 0.123(6) Uiso 1.000000 .
H5 H 0.018(2) -0.0376(19) -0.1281(10) 0.109(5) Uiso 1.000000 .
H37 H 0.952(2) 0.8735(18) 0.3722(10) 0.110(5) Uiso 1.000000 .
H29 H 0.842(2) 1.160(2) 0.7944(14) 0.151(7) Uiso 1.000000 .
H4 H 0.2255(19) -0.0647(19) -0.2050(10) 0.114(5) Uiso 1.000000 .
H30 H 0.912(2) 1.374(2) 0.7251(12) 0.133(7) Uiso 1.000000 .
H1 H 0.683(3) 0.100(3) 0.0101(15) 0.175(8) Uiso 1.000000 .
H2 H 0.636(4) 0.610(4) 0.601(2) 0.313(19) Uiso 1.000000 .
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
H1 S1 C1 99.1(12) . . ?
H2 S2 C20 99(2) . . ?
C15 C14 C1 121.03(8) . . ?
C19 C14 C1 120.83(8) . . ?
C19 C14 C15 118.02(9) . . ?
C13 C8 C1 122.40(8) . . ?
C9 C8 C1 119.79(9) . . ?
C9 C8 C13 117.82(9) . . ?
C14 C1 S1 106.80(6) . . ?
C8 C1 S1 107.25(6) . . ?
C8 C1 C14 111.68(7) . . ?
C2 C1 S1 108.60(6) . . ?
C2 C1 C14 110.23(7) . . ?
C2 C1 C8 112.06(7) . . ?
C7 C2 C1 121.86(9) . . ?
C3 C2 C1 120.05(10) . . ?
C3 C2 C7 117.99(10) . . ?
C34 C33 C20 122.25(9) . . ?
C38 C33 C20 119.76(9) . . ?
C38 C33 C34 117.87(9) . . ?
C33 C20 S2 107.54(7) . . ?
C21 C20 S2 109.32(7) . . ?
C21 C20 C33 111.38(7) . . ?
C27 C20 S2 107.78(7) . . ?
C27 C20 C33 110.25(8) . . ?
C27 C20 C21 110.45(8) . . ?
C26 C21 C20 121.42(9) . . ?
C22 C21 C20 120.62(10) . . ?
C22 C21 C26 117.83(10) . . ?
C12 C13 C8 121.08(10) . . ?
H13 C13 C8 120.1(6) . . ?
H13 C13 C12 118.8(6) . . ?
C16 C15 C14 120.83(10) . . ?
H15 C15 C14 120.3(7) . . ?
H15 C15 C16 118.9(7) . . ?
C32 C27 C20 120.55(9) . . ?
C28 C27 C20 121.42(11) . . ?
C28 C27 C32 117.89(12) . . ?
C6 C7 C2 120.93(12) . . ?
H7 C7 C2 119.1(7) . . ?
H7 C7 C6 120.0(7) . . ?
C18 C19 C14 121.29(9) . . ?
H19 C19 C14 119.6(7) . . ?
H19 C19 C18 119.1(7) . . ?
C35 C34 C33 121.07(11) . . ?
H34 C34 C33 119.1(7) . . ?
H34 C34 C35 119.8(7) . . ?
C10 C9 C8 121.07(11) . . ?
H9 C9 C8 117.9(7) . . ?
H9 C9 C10 121.1(7) . . ?
C31 C32 C27 121.42(12) . . ?
H32 C32 C27 118.5(7) . . ?
H32 C32 C31 120.1(7) . . ?
C25 C26 C21 120.94(11) . . ?
H26 C26 C21 119.5(7) . . ?
H26 C26 C25 119.5(7) . . ?
C16 C17 C18 119.27(10) . . ?
H17 C17 C18 121.5(7) . . ?
H17 C17 C16 119.2(7) . . ?
C17 C18 C19 120.09(10) . . ?
H18 C18 C19 119.5(8) . . ?
H18 C18 C17 120.4(8) . . ?
C37 C38 C33 120.99(11) . . ?
H38 C38 C33 118.0(8) . . ?
H38 C38 C37 121.0(8) . . ?
C11 C10 C9 120.24(11) . . ?
H10 C10 C9 119.1(8) . . ?
H10 C10 C11 120.7(8) . . ?
C11 C12 C13 120.50(11) . . ?
H12 C12 C13 119.3(8) . . ?
H12 C12 C11 120.2(7) . . ?
C17 C16 C15 120.50(10) . . ?
H16 C16 C15 120.1(8) . . ?
H16 C16 C17 119.4(8) . . ?
C4 C3 C2 120.70(13) . . ?
H3 C3 C2 117.2(8) . . ?
H3 C3 C4 122.1(8) . . ?
C12 C11 C10 119.28(10) . . ?
H11 C11 C10 119.7(9) . . ?
H11 C11 C12 121.0(9) . . ?
C37 C36 C35 119.16(11) . . ?
H36 C36 C35 119.9(8) . . ?
H36 C36 C37 120.9(8) . . ?
C36 C35 C34 120.48(12) . . ?
H35 C35 C34 117.4(8) . . ?
H35 C35 C36 122.1(8) . . ?
C23 C22 C21 121.19(13) . . ?
H22 C22 C21 119.1(9) . . ?
H22 C22 C23 119.7(9) . . ?
C24 C25 C26 120.15(13) . . ?
H25 C25 C26 116.8(8) . . ?
H25 C25 C24 123.0(8) . . ?
C5 C6 C7 120.47(14) . . ?
H6 C6 C7 118.3(8) . . ?
H6 C6 C5 121.2(8) . . ?
C5 C4 C3 120.73(13) . . ?
H4 C4 C3 117.9(9) . . ?
H4 C4 C5 121.4(9) . . ?
C30 C31 C32 120.54(16) . . ?
H31 C31 C32 121.6(10) . . ?
H31 C31 C30 117.9(10) . . ?
C36 C37 C38 120.42(12) . . ?
H37 C37 C38 120.1(9) . . ?
H37 C37 C36 119.5(9) . . ?
C29 C28 C27 120.18(16) . . ?
H28 C28 C27 117.3(9) . . ?
H28 C28 C29 122.5(8) . . ?
C4 C5 C6 119.17(13) . . ?
H5 C5 C6 120.3(9) . . ?
H5 C5 C4 120.5(9) . . ?
C23 C24 C25 119.34(13) . . ?
H24 C24 C25 119.3(9) . . ?
H24 C24 C23 121.4(9) . . ?
C24 C23 C22 120.56(13) . . ?
H23 C23 C22 118.9(10) . . ?
H23 C23 C24 120.6(10) . . ?
C30 C29 C28 120.97(14) . . ?
H29 C29 C28 115.3(13) . . ?
H29 C29 C30 123.8(13) . . ?
C29 C30 C31 119.00(14) . . ?
H30 C30 C31 122.5(11) . . ?
H30 C30 C29 118.5(10) . . ?
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 C1 1.8662(9) . ?
S1 H1 1.21(3) . ?
S2 C20 1.8552(10) . ?
S2 H2 0.89(4) . ?
C14 C1 1.5339(12) . ?
C14 C15 1.3866(12) . ?
C14 C19 1.3912(13) . ?
C8 C1 1.5317(12) . ?
C8 C13 1.3871(13) . ?
C8 C9 1.3993(13) . ?
C1 C2 1.5330(13) . ?
C2 C7 1.3875(15) . ?
C2 C3 1.3987(14) . ?
C33 C20 1.5295(13) . ?
C33 C34 1.3822(13) . ?
C33 C38 1.3957(14) . ?
C20 C21 1.5343(14) . ?
C20 C27 1.5369(14) . ?
C21 C26 1.3903(15) . ?
C21 C22 1.3929(15) . ?
C13 C12 1.3920(14) . ?
C13 H13 1.083(13) . ?
C15 C16 1.3919(14) . ?
C15 H15 1.063(13) . ?
C27 C32 1.3877(16) . ?
C27 C28 1.3873(15) . ?
C7 C6 1.3946(16) . ?
C7 H7 1.069(13) . ?
C19 C18 1.3868(15) . ?
C19 H19 1.062(14) . ?
C34 C35 1.3924(15) . ?
C34 H34 1.065(14) . ?
C9 C10 1.3869(15) . ?
C9 H9 1.068(13) . ?
C32 C31 1.3907(16) . ?
C32 H32 1.079(14) . ?
C26 C25 1.3947(16) . ?
C26 H26 1.082(13) . ?
C17 C18 1.3837(16) . ?
C17 C16 1.3802(16) . ?
C17 H17 1.051(14) . ?
C18 H18 1.073(15) . ?
C38 C37 1.3846(17) . ?
C38 H38 1.069(15) . ?
C10 C11 1.3868(18) . ?
C10 H10 1.065(15) . ?
C12 C11 1.3778(17) . ?
C12 H12 1.083(14) . ?
C16 H16 1.053(14) . ?
C3 C4 1.3857(18) . ?
C3 H3 1.071(15) . ?
C11 H11 1.061(16) . ?
C36 C35 1.3753(18) . ?
C36 C37 1.3826(19) . ?
C36 H36 1.081(16) . ?
C35 H35 1.066(15) . ?
C22 C23 1.3812(19) . ?
C22 H22 1.043(17) . ?
C25 C24 1.3817(19) . ?
C25 H25 1.071(16) . ?
C6 C5 1.377(2) . ?
C6 H6 1.075(16) . ?
C4 C5 1.382(2) . ?
C4 H4 1.047(17) . ?
C31 C30 1.367(2) . ?
C31 H31 1.135(19) . ?
C37 H37 1.078(17) . ?
C28 C29 1.402(2) . ?
C28 H28 1.041(16) . ?
C5 H5 1.098(17) . ?
C24 C23 1.379(2) . ?
C24 H24 1.071(16) . ?
C23 H23 1.069(18) . ?
C29 C30 1.378(3) . ?
C29 H29 0.98(2) . ?
C30 H30 1.12(2) . ?
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
S1 C1 C14 C15 140.61(7) . . . . ?
S1 C1 C14 C19 -43.39(8) . . . . ?
S1 C1 C8 C13 119.24(7) . . . . ?
S1 C1 C8 C9 -60.66(8) . . . . ?
S1 C1 C2 C7 137.04(7) . . . . ?
S1 C1 C2 C3 -46.79(8) . . . . ?
S2 C20 C33 C34 129.07(7) . . . . ?
S2 C20 C33 C38 -54.92(9) . . . . ?
S2 C20 C21 C26 137.11(7) . . . . ?
S2 C20 C21 C22 -47.22(9) . . . . ?
S2 C20 C27 C32 143.21(7) . . . . ?
S2 C20 C27 C28 -41.17(10) . . . . ?
C14 C1 C8 C13 2.56(9) . . . . ?
C14 C1 C8 C9 -177.34(8) . . . . ?
C14 C1 C2 C7 -106.29(8) . . . . ?
C14 C1 C2 C3 69.88(9) . . . . ?
C14 C15 C16 C17 -0.15(13) . . . . ?
C14 C19 C18 C17 -0.67(13) . . . . ?
C8 C1 C2 C7 18.75(9) . . . . ?
C8 C1 C2 C3 -165.08(8) . . . . ?
C8 C13 C12 C11 -0.49(12) . . . . ?
C8 C9 C10 C11 0.59(13) . . . . ?
C1 C2 C7 C6 177.43(10) . . . . ?
C1 C2 C3 C4 -177.64(10) . . . . ?
C2 C7 C6 C5 -0.26(13) . . . . ?
C2 C3 C4 C5 0.54(14) . . . . ?
C33 C20 C21 C26 -104.19(9) . . . . ?
C33 C20 C21 C22 71.48(10) . . . . ?
C33 C20 C27 C32 26.10(10) . . . . ?
C33 C20 C27 C28 -158.28(10) . . . . ?
C33 C34 C35 C36 -0.16(13) . . . . ?
C33 C38 C37 C36 -0.50(15) . . . . ?
C20 C21 C26 C25 175.34(10) . . . . ?
C20 C21 C22 C23 -175.21(11) . . . . ?
C20 C27 C32 C31 176.24(10) . . . . ?
C20 C27 C28 C29 -176.43(13) . . . . ?
C21 C26 C25 C24 -0.04(13) . . . . ?
C21 C22 C23 C24 -0.29(15) . . . . ?
C13 C12 C11 C10 -0.18(13) . . . . ?
C15 C16 C17 C18 -0.23(15) . . . . ?
C27 C32 C31 C30 0.09(14) . . . . ?
C27 C28 C29 C30 0.39(16) . . . . ?
C7 C6 C5 C4 -0.56(14) . . . . ?
C19 C18 C17 C16 0.63(14) . . . . ?
C34 C35 C36 C37 0.54(15) . . . . ?
C9 C10 C11 C12 0.13(13) . . . . ?
C32 C31 C30 C29 -0.40(15) . . . . ?
C26 C25 C24 C23 0.38(15) . . . . ?
C38 C37 C36 C35 -0.21(16) . . . . ?
C3 C4 C5 C6 0.42(15) . . . . ?
C22 C23 C24 C25 -0.22(17) . . . . ?
C31 C30 C29 C28 0.16(16) . . . . ?
