# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mono_thiophene_0m
_database_code_depnum_ccdc_archive 'CCDC 2169134'
loop_
_audit_author_name
_audit_author_address
'Ke Wang'
;University of Electronic Science and Technology of China (UESTC)
China
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-07-24 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V88 by Daniel Kratzert, Freiburg 2022,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C34 H36 N2 O2 S'
_chemical_formula_moiety         ?
_chemical_formula_weight         536.71
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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'

_cell_length_a                   13.680(5)
_cell_length_b                   14.825(5)
_cell_length_c                   16.684(6)
_cell_angle_alpha                70.396(13)
_cell_angle_beta                 69.946(15)
_cell_angle_gamma                86.860(15)
_cell_volume                     2987.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    156(2)
_cell_measurement_reflns_used    1170
_cell_measurement_theta_min      5.0295
_cell_measurement_theta_max      40.4745
_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3462
_exptl_absorpt_correction_T_max  0.7501
_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_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      156(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           69.91
_diffrn_source_current           2.86
_diffrn_detector                 ?
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            28169
_diffrn_reflns_av_unetI/netI     0.2547
_diffrn_reflns_av_R_equivalents  0.2081
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_max         51.831
_diffrn_reflns_theta_full        51.831
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             9824
_reflns_number_gt                3137
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.6/2017-03-27'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9824
_refine_ls_number_parameters     719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2707
_refine_ls_R_factor_gt           0.1043
_refine_ls_wR_factor_ref         0.2791
_refine_ls_wR_factor_gt          0.2226
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1_1 C 0.4534(5) 0.8629(5) 0.4009(5) 0.055(2) Uani 1 1 d . . . . .
C2_1 C 0.5270(6) 0.9173(5) 0.3179(5) 0.068(3) Uani 1 1 d . . . . .
H2_1 H 0.562889 0.887335 0.274858 0.081 Uiso 1 1 calc R U . . .
C3_1 C 0.5477(6) 1.0128(6) 0.2982(6) 0.081(3) Uani 1 1 d . . . . .
H3_1 H 0.598013 1.048555 0.241675 0.097 Uiso 1 1 calc R U . . .
C4_1 C 0.4969(6) 1.0575(6) 0.3586(6) 0.080(3) Uani 1 1 d . . . . .
H4_1 H 0.511866 1.124036 0.344417 0.096 Uiso 1 1 calc R U . . .
C5_1 C 0.4225(6) 1.0049(6) 0.4420(5) 0.080(3) Uani 1 1 d . . . . .
H5_1 H 0.387091 1.035365 0.484703 0.096 Uiso 1 1 calc R U . . .
C6_1 C 0.4012(6) 0.9083(6) 0.4614(5) 0.069(3) Uani 1 1 d . . . . .
H6_1 H 0.349857 0.872855 0.517305 0.082 Uiso 1 1 calc R U . . .
C7_1 C 0.4303(5) 0.7604(5) 0.4256(5) 0.054(2) Uani 1 1 d . . . . .
C8_1 C 0.4185(5) 0.7077(6) 0.3660(5) 0.056(2) Uani 1 1 d . . . . .
C9_1 C 0.3963(5) 0.6092(5) 0.5001(5) 0.054(2) Uani 1 1 d . . . . .
C10_1 C 0.4210(5) 0.7416(6) 0.2737(5) 0.055(2) Uani 1 1 d . . . . .
C11_1 C 0.3819(6) 0.8275(6) 0.2389(6) 0.072(3) Uani 1 1 d . . . . .
H11_1 H 0.356756 0.867213 0.275035 0.087 Uiso 1 1 calc R U . . .
C12_1 C 0.3784(7) 0.8573(6) 0.1513(6) 0.080(3) Uani 1 1 d . . . . .
H12_1 H 0.349626 0.916164 0.128805 0.097 Uiso 1 1 calc R U . . .
C13_1 C 0.4168(7) 0.8013(7) 0.0974(6) 0.081(3) Uani 1 1 d . . . . .
H13_1 H 0.415509 0.821759 0.037332 0.097 Uiso 1 1 calc R U . . .
C14_1 C 0.4565(6) 0.7162(6) 0.1312(6) 0.063(2) Uani 1 1 d . . . . .
H14_1 H 0.484237 0.678241 0.093687 0.075 Uiso 1 1 calc R U . . .
C15_1 C 0.4574(5) 0.6842(6) 0.2184(6) 0.064(3) Uani 1 1 d . . . . .
H15_1 H 0.482427 0.623361 0.241450 0.077 Uiso 1 1 calc R U . . .
C16_1 C 0.3704(5) 0.5280(5) 0.5742(5) 0.052(2) Uani 1 1 d . . . . .
C17_1 C 0.3113(5) 0.3602(5) 0.6754(6) 0.061(2) Uani 1 1 d . . . . .
C18_1 C 0.3315(5) 0.4206(5) 0.7225(5) 0.059(2) Uani 1 1 d . . . . .
H18_1 H 0.324554 0.399380 0.784693 0.071 Uiso 1 1 calc R U . . .
C19_1 C 0.3619(5) 0.5127(5) 0.6631(5) 0.058(2) Uani 1 1 d . . . . .
H19_1 H 0.376340 0.562794 0.681817 0.070 Uiso 1 1 calc R U . . .
C20_1 C 0.2715(5) 0.2639(5) 0.7193(5) 0.054(2) Uani 1 1 d . . . . .
C21_1 C 0.2319(5) 0.2177(5) 0.6734(5) 0.058(2) Uani 1 1 d . . . . .
H21_1 H 0.238452 0.251117 0.612097 0.069 Uiso 1 1 calc R U . . .
C22_1 C 0.1847(5) 0.1269(5) 0.7143(5) 0.057(2) Uani 1 1 d . . . . .
C23_1 C 0.1776(6) 0.0748(5) 0.8080(5) 0.063(3) Uani 1 1 d . . . . .
C24_1 C 0.2308(5) 0.1193(5) 0.8531(5) 0.060(2) Uani 1 1 d . . . . .
C25_1 C 0.2691(5) 0.2109(5) 0.8086(5) 0.060(2) Uani 1 1 d . . . . .
H25_1 H 0.296117 0.242123 0.838570 0.072 Uiso 1 1 calc R U . . .
C26_1 C 0.1383(6) 0.0797(6) 0.6631(5) 0.069(3) Uani 1 1 d . . . . .
C27_1 C 0.1589(7) 0.1423(6) 0.5660(5) 0.086(3) Uani 1 1 d . . . . .
H27A_1 H 0.234255 0.154816 0.533980 0.129 Uiso 1 1 calc R U . . .
H27B_1 H 0.126489 0.203205 0.564434 0.129 Uiso 1 1 calc R U . . .
H27C_1 H 0.129198 0.109538 0.536587 0.129 Uiso 1 1 calc R U . . .
C28_1 C 0.2387(6) 0.0616(6) 0.9412(5) 0.066(3) Uani 1 1 d . . . . .
C29_1 C 0.2846(6) -0.0361(6) 0.9431(6) 0.080(3) Uani 1 1 d . . . . .
H29A_1 H 0.244141 -0.071410 0.923373 0.121 Uiso 1 1 calc R U . . .
H29B_1 H 0.281554 -0.073286 1.004854 0.121 Uiso 1 1 calc R U . . .
H29C_1 H 0.357355 -0.025672 0.902114 0.121 Uiso 1 1 calc R U . . .
C30_1 C 0.1893(7) -0.0157(6) 0.6649(6) 0.085(3) Uani 1 1 d . . . . .
H30A_1 H 0.163190 -0.046051 0.631598 0.127 Uiso 1 1 calc R U . . .
H30B_1 H 0.172105 -0.058545 0.727864 0.127 Uiso 1 1 calc R U . . .
H30C_1 H 0.265192 -0.003437 0.636450 0.127 Uiso 1 1 calc R U . . .
C31_1 C 0.0186(6) 0.0607(6) 0.7117(5) 0.080(3) Uani 1 1 d . . . . .
H31A_1 H -0.014426 0.121909 0.702563 0.120 Uiso 1 1 calc R U . . .
H31B_1 H 0.003204 0.027271 0.776750 0.120 Uiso 1 1 calc R U . . .
H31C_1 H -0.008672 0.020858 0.686635 0.120 Uiso 1 1 calc R U . . .
C32_1 C 0.1289(6) 0.0427(6) 1.0182(5) 0.085(3) Uani 1 1 d . . . . .
H32A_1 H 0.099259 0.104189 1.019416 0.127 Uiso 1 1 calc R U . . .
H32B_1 H 0.136448 0.007604 1.076845 0.127 Uiso 1 1 calc R U . . .
H32C_1 H 0.082350 0.004695 1.006480 0.127 Uiso 1 1 calc R U . . .
C33_1 C 0.3098(6) 0.1159(6) 0.9688(5) 0.076(3) Uani 1 1 d . . . . .
H33A_1 H 0.377552 0.135106 0.919909 0.115 Uiso 1 1 calc R U . . .
H33B_1 H 0.319795 0.073486 1.024329 0.115 Uiso 1 1 calc R U . . .
H33C_1 H 0.276429 0.173062 0.979305 0.115 Uiso 1 1 calc R U . . .
N1_1 N 0.4009(4) 0.6147(4) 0.4154(4) 0.061(2) Uani 1 1 d . . . . .
N2_1 N 0.4168(4) 0.6993(4) 0.5037(4) 0.0576(19) Uani 1 1 d . . . . .
O1_1 O 0.1278(4) -0.0046(3) 0.8507(3) 0.0763(18) Uani 1 1 d . . . . .
S1_1 S 0.33871(14) 0.42054(13) 0.56236(13) 0.0600(7) Uani 1 1 d . . . . .
C1_2 C 0.5671(6) 0.6722(7) 0.6421(6) 0.094(3) Uani 1 1 d . . . . .
H1A_2 H 0.618468 0.713821 0.585909 0.140 Uiso 1 1 calc R U . . .
H1B_2 H 0.563099 0.607872 0.638683 0.140 Uiso 1 1 calc R U . . .
H1C_2 H 0.588151 0.668360 0.693590 0.140 Uiso 1 1 calc R U . . .
O1_2 O 0.4670(4) 0.7111(4) 0.6538(4) 0.085(2) Uani 1 1 d . . . . .
H1D_2 H 0.463174 0.742790 0.602839 0.127 Uiso 1 1 calc R U . . .
C1_3 C 0.0924(5) 0.6098(6) 0.7135(5) 0.058(2) Uani 1 1 d . . . . .
C2_3 C 0.0098(6) 0.6029(6) 0.7962(6) 0.073(3) Uani 1 1 d . . . . .
H2_3 H -0.046830 0.556404 0.818158 0.087 Uiso 1 1 calc R U . . .
C3_3 C 0.0097(6) 0.6594(6) 0.8433(6) 0.073(3) Uani 1 1 d . . . . .
H3_3 H -0.048208 0.653837 0.896759 0.088 Uiso 1 1 calc R U . . .
C4_3 C 0.0922(6) 0.7270(6) 0.8168(6) 0.078(3) Uani 1 1 d . . . . .
H4_3 H 0.091332 0.766395 0.851634 0.094 Uiso 1 1 calc R U . . .
C5_3 C 0.1758(6) 0.7347(6) 0.7374(5) 0.069(3) Uani 1 1 d . . . . .
H5_3 H 0.234009 0.778280 0.719258 0.083 Uiso 1 1 calc R U . . .
C6_3 C 0.1755(6) 0.6807(6) 0.6856(6) 0.067(3) Uani 1 1 d . . . . .
H6_3 H 0.231257 0.690262 0.629938 0.080 Uiso 1 1 calc R U . . .
C7_3 C 0.0939(5) 0.5551(6) 0.6555(5) 0.054(2) Uani 1 1 d . . . . .
C8_3 C 0.0658(5) 0.4511(5) 0.6819(5) 0.055(2) Uani 1 1 d . . . . .
C9_3 C 0.1168(5) 0.5151(6) 0.5396(6) 0.061(2) Uani 1 1 d . . . . .
C10_3 C 0.0309(5) 0.3781(6) 0.7725(5) 0.058(2) Uani 1 1 d . . . . .
C11_3 C 0.0528(6) 0.3827(6) 0.8454(6) 0.070(3) Uani 1 1 d . . . . .
H11_3 H 0.091298 0.437945 0.838268 0.084 Uiso 1 1 calc R U . . .
C12_3 C 0.0208(6) 0.3092(6) 0.9300(5) 0.069(3) Uani 1 1 d . . . . .
H12_3 H 0.038369 0.313945 0.978906 0.083 Uiso 1 1 calc R U . . .
C13_3 C -0.0387(6) 0.2275(6) 0.9409(6) 0.080(3) Uani 1 1 d . . . . .
H13_3 H -0.063534 0.177360 0.997805 0.097 Uiso 1 1 calc R U . . .
C14_3 C -0.0594(6) 0.2226(6) 0.8674(5) 0.074(3) Uani 1 1 d . . . . .
H14_3 H -0.098487 0.167825 0.874198 0.089 Uiso 1 1 calc R U . . .
C15_3 C -0.0259(5) 0.2935(5) 0.7854(5) 0.060(2) Uani 1 1 d . . . . .
H15_3 H -0.040403 0.286654 0.735920 0.072 Uiso 1 1 calc R U . . .
C16_3 C 0.1469(5) 0.5270(5) 0.4499(5) 0.051(2) Uani 1 1 d . . . . .
C17_3 C 0.2027(5) 0.4961(6) 0.3023(5) 0.057(2) Uani 1 1 d . . . . .
C18_3 C 0.2098(5) 0.5966(6) 0.2911(5) 0.064(3) Uani 1 1 d . . . . .
H18_3 H 0.231539 0.646972 0.234179 0.077 Uiso 1 1 calc R U . . .
C19_3 C 0.1816(5) 0.6096(6) 0.3721(5) 0.063(2) Uani 1 1 d . . . . .
H19_3 H 0.184866 0.671553 0.376434 0.076 Uiso 1 1 calc R U . . .
C20_3 C 0.2288(5) 0.4585(6) 0.2324(4) 0.056(2) Uani 1 1 d . . . . .
C21_3 C 0.2581(5) 0.5155(6) 0.1380(5) 0.059(2) Uani 1 1 d . . . . .
H21_3 H 0.259851 0.583308 0.122513 0.071 Uiso 1 1 calc R U . . .
C22_3 C 0.2835(5) 0.4791(6) 0.0694(5) 0.065(3) Uani 1 1 d . . . . .
C23_3 C 0.2829(6) 0.3725(7) 0.0934(6) 0.074(3) Uani 1 1 d . . . . .
C24_3 C 0.2586(5) 0.3131(6) 0.1869(5) 0.063(2) Uani 1 1 d . . . . .
C25_3 C 0.2312(5) 0.3548(6) 0.2515(5) 0.062(3) Uani 1 1 d . . . . .
H25_3 H 0.212518 0.314305 0.313022 0.075 Uiso 1 1 calc R U . . .
C26_3 C 0.3069(6) 0.5432(6) -0.0273(5) 0.074(3) Uani 1 1 d . . . . .
C27_3 C 0.4156(6) 0.5288(7) -0.0893(5) 0.095(3) Uani 1 1 d . . . . .
H27A_3 H 0.419618 0.461468 -0.085829 0.142 Uiso 1 1 calc R U . . .
H27B_3 H 0.469401 0.546110 -0.069560 0.142 Uiso 1 1 calc R U . . .
H27C_3 H 0.426731 0.569781 -0.152021 0.142 Uiso 1 1 calc R U . . .
C28_3 C 0.2640(6) 0.2041(6) 0.2120(5) 0.067(3) Uani 1 1 d . . . . .
C29_3 C 0.2412(7) 0.1541(6) 0.3145(5) 0.088(3) Uani 1 1 d . . . . .
H29A_3 H 0.249050 0.085137 0.327334 0.132 Uiso 1 1 calc R U . . .
H29B_3 H 0.169735 0.164568 0.348185 0.132 Uiso 1 1 calc R U . . .
H29C_3 H 0.290321 0.180931 0.333075 0.132 Uiso 1 1 calc R U . . .
C30_3 C 0.3039(7) 0.6505(6) -0.0392(6) 0.097(3) Uani 1 1 d . . . . .
H30A_3 H 0.358352 0.669145 -0.020938 0.146 Uiso 1 1 calc R U . . .
H30B_3 H 0.235491 0.662810 -0.001426 0.146 Uiso 1 1 calc R U . . .
H30C_3 H 0.315833 0.687958 -0.102965 0.146 Uiso 1 1 calc R U . . .
C31_3 C 0.2222(7) 0.5205(7) -0.0640(6) 0.100(3) Uani 1 1 d . . . . .
H31A_3 H 0.157030 0.548375 -0.038819 0.149 Uiso 1 1 calc R U . . .
H31B_3 H 0.209696 0.450855 -0.045533 0.149 Uiso 1 1 calc R U . . .
H31C_3 H 0.247271 0.548267 -0.130255 0.149 Uiso 1 1 calc R U . . .
C32_3 C 0.3750(6) 0.1811(6) 0.1610(6) 0.084(3) Uani 1 1 d . . . . .
H32A_3 H 0.387777 0.204609 0.095692 0.127 Uiso 1 1 calc R U . . .
H32B_3 H 0.380986 0.111571 0.181581 0.127 Uiso 1 1 calc R U . . .
H32C_3 H 0.426569 0.212664 0.173431 0.127 Uiso 1 1 calc R U . . .
C33_3 C 0.1815(6) 0.1621(6) 0.1863(6) 0.086(3) Uani 1 1 d . . . . .
H33A_3 H 0.195557 0.191128 0.120974 0.129 Uiso 1 1 calc R U . . .
H33B_3 H 0.111581 0.176467 0.219486 0.129 Uiso 1 1 calc R U . . .
H33C_3 H 0.185599 0.092470 0.202256 0.129 Uiso 1 1 calc R U . . .
N1_3 N 0.0811(4) 0.4318(4) 0.6088(4) 0.0546(18) Uani 1 1 d . . . . .
N2_3 N 0.1245(4) 0.5924(5) 0.5685(4) 0.0573(19) Uani 1 1 d . . . . .
O1_3 O 0.3018(5) 0.3395(5) 0.0320(4) 0.092(2) Uani 1 1 d . . . . .
S1_3 S 0.15339(14) 0.42583(14) 0.41621(13) 0.0617(7) Uani 1 1 d . . . . .
C1_4 C 0.1127(8) 0.8495(7) 0.4884(8) 0.119(4) Uani 1 1 d . . . . .
H1A_4 H 0.135460 0.916057 0.449163 0.178 Uiso 1 1 calc R U . . .
H1B_4 H 0.106917 0.842174 0.550471 0.178 Uiso 1 1 calc R U . . .
H1C_4 H 0.044711 0.832959 0.487667 0.178 Uiso 1 1 calc R U . . .
O1_4 O 0.1853(5) 0.7886(4) 0.4569(5) 0.103(2) Uani 1 1 d . . . . .
H1D_4 H 0.173366 0.733620 0.496369 0.154 Uiso 1 1 calc R U . . .


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
C1_1 C6_1 1.376(10) . ?
C1_1 C2_1 1.402(8) . ?
C1_1 C7_1 1.456(10) . ?
C2_1 C3_1 1.364(10) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.363(11) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.402(10) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.381(10) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 N2_1 1.270(9) . ?
C7_1 C8_1 1.506(11) . ?
C8_1 N1_1 1.333(8) . ?
C8_1 C10_1 1.439(11) . ?
C9_1 C16_1 1.361(9) . ?
C9_1 N1_1 1.367(10) . ?
C9_1 N2_1 1.406(9) . ?
C10_1 C11_1 1.374(10) . ?
C10_1 C15_1 1.411(10) . ?
C11_1 C12_1 1.394(12) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.380(12) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.366(11) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.374(11) . ?
C14_1 H14_1 0.9500 . ?
C15_1 H15_1 0.9500 . ?
C16_1 C19_1 1.387(10) . ?
C16_1 S1_1 1.763(7) . ?
C17_1 C20_1 1.407(9) . ?
C17_1 C18_1 1.465(10) . ?
C17_1 S1_1 1.707(8) . ?
C18_1 C19_1 1.375(9) . ?
C18_1 H18_1 0.9500 . ?
C19_1 H19_1 0.9500 . ?
C20_1 C25_1 1.421(10) . ?
C20_1 C21_1 1.424(10) . ?
C21_1 C22_1 1.367(9) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.463(10) . ?
C22_1 C26_1 1.564(11) . ?
C23_1 O1_1 1.244(7) . ?
C23_1 C24_1 1.515(11) . ?
C24_1 C25_1 1.343(9) . ?
C24_1 C28_1 1.470(11) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.507(11) . ?
C26_1 C30_1 1.539(11) . ?
C26_1 C31_1 1.551(9) . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 C29_1 1.541(10) . ?
C28_1 C33_1 1.564(10) . ?
C28_1 C32_1 1.571(9) . ?
C29_1 H29A_1 0.9800 . ?
C29_1 H29B_1 0.9800 . ?
C29_1 H29C_1 0.9800 . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 H33A_1 0.9800 . ?
C33_1 H33B_1 0.9800 . ?
C33_1 H33C_1 0.9800 . ?
C1_2 O1_2 1.432(10) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
O1_2 H1D_2 0.8400 . ?
C1_3 C2_3 1.428(9) . ?
C1_3 C6_3 1.432(9) . ?
C1_3 C7_3 1.452(10) . ?
C2_3 C3_3 1.328(10) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.399(10) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.396(10) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.362(10) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 N2_3 1.287(9) . ?
C7_3 C8_3 1.487(10) . ?
C8_3 N1_3 1.291(9) . ?
C8_3 C10_3 1.466(9) . ?
C9_3 N1_3 1.348(9) . ?
C9_3 C16_3 1.359(11) . ?
C9_3 N2_3 1.406(10) . ?
C10_3 C11_3 1.372(11) . ?
C10_3 C15_3 1.426(10) . ?
C11_3 C12_3 1.403(10) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C13_3 1.421(11) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.375(12) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.358(10) . ?
C14_3 H14_3 0.9500 . ?
C15_3 H15_3 0.9500 . ?
C16_3 C19_3 1.409(10) . ?
C16_3 S1_3 1.758(8) . ?
C17_3 C20_3 1.388(10) . ?
C17_3 C18_3 1.442(10) . ?
C17_3 S1_3 1.739(7) . ?
C18_3 C19_3 1.350(11) . ?
C18_3 H18_3 0.9500 . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.439(9) . ?
C20_3 C25_3 1.462(10) . ?
C21_3 C22_3 1.356(11) . ?
C21_3 H21_3 0.9500 . ?
C22_3 C23_3 1.495(11) . ?
C22_3 C26_3 1.503(11) . ?
C23_3 O1_3 1.223(10) . ?
C23_3 C24_3 1.441(11) . ?
C24_3 C25_3 1.353(11) . ?
C24_3 C28_3 1.531(11) . ?
C25_3 H25_3 0.9500 . ?
C26_3 C30_3 1.536(11) . ?
C26_3 C27_3 1.544(10) . ?
C26_3 C31_3 1.581(12) . ?
C27_3 H27A_3 0.9800 . ?
C27_3 H27B_3 0.9800 . ?
C27_3 H27C_3 0.9800 . ?
C28_3 C29_3 1.543(10) . ?
C28_3 C32_3 1.549(10) . ?
C28_3 C33_3 1.559(11) . ?
C29_3 H29A_3 0.9800 . ?
C29_3 H29B_3 0.9800 . ?
C29_3 H29C_3 0.9800 . ?
C30_3 H30A_3 0.9800 . ?
C30_3 H30B_3 0.9800 . ?
C30_3 H30C_3 0.9800 . ?
C31_3 H31A_3 0.9800 . ?
C31_3 H31B_3 0.9800 . ?
C31_3 H31C_3 0.9800 . ?
C32_3 H32A_3 0.9800 . ?
C32_3 H32B_3 0.9800 . ?
C32_3 H32C_3 0.9800 . ?
C33_3 H33A_3 0.9800 . ?
C33_3 H33B_3 0.9800 . ?
C33_3 H33C_3 0.9800 . ?
C1_4 O1_4 1.391(10) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
O1_4 H1D_4 0.8400 . ?

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
C6_1 C1_1 C2_1 118.5(7) . . ?
C6_1 C1_1 C7_1 118.8(6) . . ?
C2_1 C1_1 C7_1 122.7(7) . . ?
C3_1 C2_1 C1_1 120.8(8) . . ?
C3_1 C2_1 H2_1 119.6 . . ?
C1_1 C2_1 H2_1 119.6 . . ?
C4_1 C3_1 C2_1 120.7(7) . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C3_1 C4_1 C5_1 119.7(8) . . ?
C3_1 C4_1 H4_1 120.1 . . ?
C5_1 C4_1 H4_1 120.1 . . ?
C6_1 C5_1 C4_1 119.4(8) . . ?
C6_1 C5_1 H5_1 120.3 . . ?
C4_1 C5_1 H5_1 120.3 . . ?
C1_1 C6_1 C5_1 120.9(7) . . ?
C1_1 C6_1 H6_1 119.5 . . ?
C5_1 C6_1 H6_1 119.5 . . ?
N2_1 C7_1 C1_1 124.4(8) . . ?
N2_1 C7_1 C8_1 108.0(6) . . ?
C1_1 C7_1 C8_1 127.6(7) . . ?
N1_1 C8_1 C10_1 121.1(8) . . ?
N1_1 C8_1 C7_1 107.4(7) . . ?
C10_1 C8_1 C7_1 131.5(7) . . ?
C16_1 C9_1 N1_1 125.1(8) . . ?
C16_1 C9_1 N2_1 122.8(8) . . ?
N1_1 C9_1 N2_1 112.0(6) . . ?
C11_1 C10_1 C15_1 118.1(8) . . ?
C11_1 C10_1 C8_1 121.2(9) . . ?
C15_1 C10_1 C8_1 120.6(8) . . ?
C10_1 C11_1 C12_1 121.0(9) . . ?
C10_1 C11_1 H11_1 119.5 . . ?
C12_1 C11_1 H11_1 119.5 . . ?
C13_1 C12_1 C11_1 120.1(9) . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C14_1 C13_1 C12_1 119.2(10) . . ?
C14_1 C13_1 H13_1 120.4 . . ?
C12_1 C13_1 H13_1 120.4 . . ?
C13_1 C14_1 C15_1 121.5(9) . . ?
C13_1 C14_1 H14_1 119.3 . . ?
C15_1 C14_1 H14_1 119.3 . . ?
C14_1 C15_1 C10_1 120.0(8) . . ?
C14_1 C15_1 H15_1 120.0 . . ?
C10_1 C15_1 H15_1 120.0 . . ?
C9_1 C16_1 C19_1 131.0(8) . . ?
C9_1 C16_1 S1_1 118.5(7) . . ?
C19_1 C16_1 S1_1 110.5(5) . . ?
C20_1 C17_1 C18_1 123.4(8) . . ?
C20_1 C17_1 S1_1 124.2(7) . . ?
C18_1 C17_1 S1_1 112.4(5) . . ?
C19_1 C18_1 C17_1 109.8(8) . . ?
C19_1 C18_1 H18_1 125.1 . . ?
C17_1 C18_1 H18_1 125.1 . . ?
C18_1 C19_1 C16_1 116.0(8) . . ?
C18_1 C19_1 H19_1 122.0 . . ?
C16_1 C19_1 H19_1 122.0 . . ?
C17_1 C20_1 C25_1 122.2(8) . . ?
C17_1 C20_1 C21_1 119.2(7) . . ?
C25_1 C20_1 C21_1 118.5(6) . . ?
C22_1 C21_1 C20_1 122.5(8) . . ?
C22_1 C21_1 H21_1 118.8 . . ?
C20_1 C21_1 H21_1 118.8 . . ?
C21_1 C22_1 C23_1 118.4(8) . . ?
C21_1 C22_1 C26_1 121.1(7) . . ?
C23_1 C22_1 C26_1 120.4(6) . . ?
O1_1 C23_1 C22_1 120.9(8) . . ?
O1_1 C23_1 C24_1 120.0(7) . . ?
C22_1 C23_1 C24_1 119.1(6) . . ?
C25_1 C24_1 C28_1 123.7(8) . . ?
C25_1 C24_1 C23_1 116.9(8) . . ?
C28_1 C24_1 C23_1 119.4(6) . . ?
C24_1 C25_1 C20_1 123.9(8) . . ?
C24_1 C25_1 H25_1 118.0 . . ?
C20_1 C25_1 H25_1 118.0 . . ?
C27_1 C26_1 C30_1 109.1(7) . . ?
C27_1 C26_1 C31_1 108.2(8) . . ?
C30_1 C26_1 C31_1 109.9(6) . . ?
C27_1 C26_1 C22_1 112.4(6) . . ?
C30_1 C26_1 C22_1 107.7(7) . . ?
C31_1 C26_1 C22_1 109.5(6) . . ?
C26_1 C27_1 H27A_1 109.5 . . ?
C26_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C26_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
C24_1 C28_1 C29_1 113.7(7) . . ?
C24_1 C28_1 C33_1 111.0(6) . . ?
C29_1 C28_1 C33_1 106.8(7) . . ?
C24_1 C28_1 C32_1 110.7(7) . . ?
C29_1 C28_1 C32_1 108.2(6) . . ?
C33_1 C28_1 C32_1 106.1(7) . . ?
C28_1 C29_1 H29A_1 109.5 . . ?
C28_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C28_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C26_1 C30_1 H30A_1 109.5 . . ?
C26_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C26_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C26_1 C31_1 H31A_1 109.5 . . ?
C26_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
C26_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
C28_1 C32_1 H32A_1 109.5 . . ?
C28_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
C28_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C28_1 C33_1 H33A_1 109.5 . . ?
C28_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
C28_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
C8_1 N1_1 C9_1 105.5(7) . . ?
C7_1 N2_1 C9_1 107.0(7) . . ?
C17_1 S1_1 C16_1 91.3(4) . . ?
O1_2 C1_2 H1A_2 109.5 . . ?
O1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
O1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C1_2 O1_2 H1D_2 109.5 . . ?
C2_3 C1_3 C6_3 115.7(7) . . ?
C2_3 C1_3 C7_3 124.8(7) . . ?
C6_3 C1_3 C7_3 119.5(6) . . ?
C3_3 C2_3 C1_3 121.9(7) . . ?
C3_3 C2_3 H2_3 119.0 . . ?
C1_3 C2_3 H2_3 119.0 . . ?
C2_3 C3_3 C4_3 122.1(8) . . ?
C2_3 C3_3 H3_3 119.0 . . ?
C4_3 C3_3 H3_3 119.0 . . ?
C5_3 C4_3 C3_3 117.9(8) . . ?
C5_3 C4_3 H4_3 121.0 . . ?
C3_3 C4_3 H4_3 121.0 . . ?
C6_3 C5_3 C4_3 121.1(7) . . ?
C6_3 C5_3 H5_3 119.4 . . ?
C4_3 C5_3 H5_3 119.4 . . ?
C5_3 C6_3 C1_3 121.2(7) . . ?
C5_3 C6_3 H6_3 119.4 . . ?
C1_3 C6_3 H6_3 119.4 . . ?
N2_3 C7_3 C1_3 122.9(7) . . ?
N2_3 C7_3 C8_3 108.7(7) . . ?
C1_3 C7_3 C8_3 128.4(7) . . ?
N1_3 C8_3 C10_3 123.1(7) . . ?
N1_3 C8_3 C7_3 108.0(6) . . ?
C10_3 C8_3 C7_3 128.9(8) . . ?
N1_3 C9_3 C16_3 126.0(9) . . ?
N1_3 C9_3 N2_3 113.1(7) . . ?
C16_3 C9_3 N2_3 120.9(7) . . ?
C11_3 C10_3 C15_3 117.0(7) . . ?
C11_3 C10_3 C8_3 124.9(7) . . ?
C15_3 C10_3 C8_3 118.0(8) . . ?
C10_3 C11_3 C12_3 122.8(8) . . ?
C10_3 C11_3 H11_3 118.6 . . ?
C12_3 C11_3 H11_3 118.6 . . ?
C11_3 C12_3 C13_3 118.4(8) . . ?
C11_3 C12_3 H12_3 120.8 . . ?
C13_3 C12_3 H12_3 120.8 . . ?
C14_3 C13_3 C12_3 118.6(8) . . ?
C14_3 C13_3 H13_3 120.7 . . ?
C12_3 C13_3 H13_3 120.7 . . ?
C15_3 C14_3 C13_3 122.1(8) . . ?
C15_3 C14_3 H14_3 118.9 . . ?
C13_3 C14_3 H14_3 118.9 . . ?
C14_3 C15_3 C10_3 120.9(8) . . ?
C14_3 C15_3 H15_3 119.5 . . ?
C10_3 C15_3 H15_3 119.5 . . ?
C9_3 C16_3 C19_3 131.5(8) . . ?
C9_3 C16_3 S1_3 119.5(6) . . ?
C19_3 C16_3 S1_3 109.0(6) . . ?
C20_3 C17_3 C18_3 125.5(7) . . ?
C20_3 C17_3 S1_3 123.1(6) . . ?
C18_3 C17_3 S1_3 111.3(6) . . ?
C19_3 C18_3 C17_3 111.1(7) . . ?
C19_3 C18_3 H18_3 124.5 . . ?
C17_3 C18_3 H18_3 124.5 . . ?
C18_3 C19_3 C16_3 116.9(8) . . ?
C18_3 C19_3 H19_3 121.6 . . ?
C16_3 C19_3 H19_3 121.6 . . ?
C17_3 C20_3 C21_3 124.2(8) . . ?
C17_3 C20_3 C25_3 120.7(7) . . ?
C21_3 C20_3 C25_3 115.1(7) . . ?
C22_3 C21_3 C20_3 124.5(8) . . ?
C22_3 C21_3 H21_3 117.7 . . ?
C20_3 C21_3 H21_3 117.7 . . ?
C21_3 C22_3 C23_3 117.9(8) . . ?
C21_3 C22_3 C26_3 121.4(8) . . ?
C23_3 C22_3 C26_3 120.6(8) . . ?
O1_3 C23_3 C24_3 122.8(9) . . ?
O1_3 C23_3 C22_3 117.9(8) . . ?
C24_3 C23_3 C22_3 119.2(9) . . ?
C25_3 C24_3 C23_3 119.2(8) . . ?
C25_3 C24_3 C28_3 120.9(7) . . ?
C23_3 C24_3 C28_3 119.9(8) . . ?
C24_3 C25_3 C20_3 124.0(7) . . ?
C24_3 C25_3 H25_3 118.0 . . ?
C20_3 C25_3 H25_3 118.0 . . ?
C22_3 C26_3 C30_3 113.5(8) . . ?
C22_3 C26_3 C27_3 112.0(7) . . ?
C30_3 C26_3 C27_3 106.9(6) . . ?
C22_3 C26_3 C31_3 109.5(7) . . ?
C30_3 C26_3 C31_3 106.3(8) . . ?
C27_3 C26_3 C31_3 108.4(8) . . ?
C26_3 C27_3 H27A_3 109.5 . . ?
C26_3 C27_3 H27B_3 109.5 . . ?
H27A_3 C27_3 H27B_3 109.5 . . ?
C26_3 C27_3 H27C_3 109.5 . . ?
H27A_3 C27_3 H27C_3 109.5 . . ?
H27B_3 C27_3 H27C_3 109.5 . . ?
C24_3 C28_3 C29_3 111.9(7) . . ?
C24_3 C28_3 C32_3 109.2(6) . . ?
C29_3 C28_3 C32_3 107.9(7) . . ?
C24_3 C28_3 C33_3 109.9(7) . . ?
C29_3 C28_3 C33_3 107.7(6) . . ?
C32_3 C28_3 C33_3 110.2(7) . . ?
C28_3 C29_3 H29A_3 109.5 . . ?
C28_3 C29_3 H29B_3 109.5 . . ?
H29A_3 C29_3 H29B_3 109.5 . . ?
C28_3 C29_3 H29C_3 109.5 . . ?
H29A_3 C29_3 H29C_3 109.5 . . ?
H29B_3 C29_3 H29C_3 109.5 . . ?
C26_3 C30_3 H30A_3 109.5 . . ?
C26_3 C30_3 H30B_3 109.5 . . ?
H30A_3 C30_3 H30B_3 109.5 . . ?
C26_3 C30_3 H30C_3 109.5 . . ?
H30A_3 C30_3 H30C_3 109.5 . . ?
H30B_3 C30_3 H30C_3 109.5 . . ?
C26_3 C31_3 H31A_3 109.5 . . ?
C26_3 C31_3 H31B_3 109.5 . . ?
H31A_3 C31_3 H31B_3 109.5 . . ?
C26_3 C31_3 H31C_3 109.5 . . ?
H31A_3 C31_3 H31C_3 109.5 . . ?
H31B_3 C31_3 H31C_3 109.5 . . ?
C28_3 C32_3 H32A_3 109.5 . . ?
C28_3 C32_3 H32B_3 109.5 . . ?
H32A_3 C32_3 H32B_3 109.5 . . ?
C28_3 C32_3 H32C_3 109.5 . . ?
H32A_3 C32_3 H32C_3 109.5 . . ?
H32B_3 C32_3 H32C_3 109.5 . . ?
C28_3 C33_3 H33A_3 109.5 . . ?
C28_3 C33_3 H33B_3 109.5 . . ?
H33A_3 C33_3 H33B_3 109.5 . . ?
C28_3 C33_3 H33C_3 109.5 . . ?
H33A_3 C33_3 H33C_3 109.5 . . ?
H33B_3 C33_3 H33C_3 109.5 . . ?
C8_3 N1_3 C9_3 106.1(7) . . ?
C7_3 N2_3 C9_3 104.2(6) . . ?
C17_3 S1_3 C16_3 91.6(4) . . ?
O1_4 C1_4 H1A_4 109.5 . . ?
O1_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
O1_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C1_4 O1_4 H1D_4 109.5 . . ?

