# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2298041'
loop_
_audit_author_name
_audit_author_address
'WENLIN JIANG'
;ICCAS
China
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11 N O'
_chemical_formula_weight         257.28

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.6821(11)
_cell_length_b                   5.3270(4)
_cell_length_c                   22.9919(15)
_cell_angle_alpha                90
_cell_angle_beta                 114.126(5)
_cell_angle_gamma                90
_cell_volume                     2423.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6929
_cell_measurement_theta_min      4.09
_cell_measurement_theta_max      74.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.694
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_T_max  0.7538
_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   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9881
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.469
_diffrn_reflns_theta_max         74.475
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2451
_reflns_number_gt                2262
_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 Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0577P)²+0.8663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2451
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.45100(4) 0.62435(14) 0.28656(4) 0.0270(2) Uani 1 1 d . . . . .
N1 N 0.29248(5) -0.03561(18) 0.23936(5) 0.0304(2) Uani 1 1 d . . . . .
H1 H 0.270265 -0.166387 0.244259 0.036 Uiso 1 1 calc R U . . .
C1 C 0.50406(5) 0.6965(2) 0.34269(5) 0.0269(2) Uani 1 1 d . . . . .
C2 C 0.54747(6) 0.8939(2) 0.34806(6) 0.0307(3) Uani 1 1 d . . . . .
H2 H 0.543712 0.992540 0.312346 0.037 Uiso 1 1 calc R U . . .
C3 C 0.59704(6) 0.9398(2) 0.40884(6) 0.0352(3) Uani 1 1 d . . . . .
H3 H 0.628058 1.073494 0.414918 0.042 Uiso 1 1 calc R U . . .
C4 C 0.60214(6) 0.7938(2) 0.46097(6) 0.0367(3) Uani 1 1 d . . . . .
H4 H 0.636402 0.830683 0.501829 0.044 Uiso 1 1 calc R U . . .
C5 C 0.55816(6) 0.5955(2) 0.45436(6) 0.0332(3) Uani 1 1 d . . . . .
H5 H 0.562103 0.496249 0.490036 0.040 Uiso 1 1 calc R U . . .
C6 C 0.50797(6) 0.5461(2) 0.39384(5) 0.0274(2) Uani 1 1 d . . . . .
C7 C 0.45349(5) 0.3656(2) 0.36761(5) 0.0261(2) Uani 1 1 d . . . . .
C8 C 0.43129(6) 0.1596(2) 0.39245(6) 0.0291(3) Uani 1 1 d . . . . .
H8 H 0.453179 0.119587 0.436473 0.035 Uiso 1 1 calc R U . . .
C9 C 0.37764(6) 0.0161(2) 0.35259(6) 0.0297(3) Uani 1 1 d . . . . .
H9 H 0.362004 -0.122775 0.368701 0.036 Uiso 1 1 calc R U . . .
C10 C 0.34665(5) 0.0799(2) 0.28770(5) 0.0266(2) Uani 1 1 d . . . . .
C11 C 0.27875(6) 0.0868(2) 0.18214(6) 0.0274(2) Uani 1 1 d . . . . .
C12 C 0.22952(6) 0.0354(2) 0.12142(6) 0.0317(3) Uani 1 1 d . . . . .
H12 H 0.200154 -0.104756 0.113811 0.038 Uiso 1 1 calc R U . . .
C13 C 0.22512(6) 0.1972(2) 0.07256(6) 0.0328(3) Uani 1 1 d . . . . .
H13 H 0.192159 0.166653 0.030655 0.039 Uiso 1 1 calc R U . . .
C14 C 0.26814(6) 0.4042(2) 0.08363(6) 0.0320(3) Uani 1 1 d . . . . .
H14 H 0.263413 0.512749 0.049279 0.038 Uiso 1 1 calc R U . . .
C15 C 0.31747(6) 0.4537(2) 0.14377(6) 0.0289(3) Uani 1 1 d . . . . .
H15 H 0.346691 0.594048 0.150871 0.035 Uiso 1 1 calc R U . . .
C16 C 0.32342(5) 0.2928(2) 0.19383(5) 0.0259(2) Uani 1 1 d . . . . .
C17 C 0.36677(5) 0.28601(19) 0.26092(5) 0.0252(2) Uani 1 1 d . . . . .
C18 C 0.42144(5) 0.42396(19) 0.30312(5) 0.0246(2) Uani 1 1 d . . . . .


_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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C18 1.3766(13) . ?
O1 C1 1.3867(13) . ?
N1 C11 1.3872(16) . ?
N1 C10 1.3878(15) . ?
N1 H1 0.8800 . ?
C1 C2 1.3826(16) . ?
C1 C6 1.3968(16) . ?
C2 C3 1.3926(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3947(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3890(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3973(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.4492(16) . ?
C7 C18 1.3912(15) . ?
C7 C8 1.4098(16) . ?
C8 C9 1.3804(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.4046(16) . ?
C9 H9 0.9500 . ?
C10 C17 1.4123(15) . ?
C11 C12 1.3946(16) . ?
C11 C16 1.4149(15) . ?
C12 C13 1.3880(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.3988(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3843(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.3981(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.4418(15) . ?
C17 C18 1.3952(15) . ?

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
C18 O1 C1 105.10(8) . . ?
C11 N1 C10 109.54(9) . . ?
C11 N1 H1 125.2 . . ?
C10 N1 H1 125.2 . . ?
C2 C1 O1 124.71(10) . . ?
C2 C1 C6 123.80(11) . . ?
O1 C1 C6 111.48(9) . . ?
C1 C2 C3 116.17(11) . . ?
C1 C2 H2 121.9 . . ?
C3 C2 H2 121.9 . . ?
C2 C3 C4 121.47(11) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.34(11) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.22(12) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 118.99(11) . . ?
C1 C6 C7 105.76(10) . . ?
C5 C6 C7 135.25(11) . . ?
C18 C7 C8 120.07(10) . . ?
C18 C7 C6 105.22(10) . . ?
C8 C7 C6 134.66(10) . . ?
C9 C8 C7 119.78(10) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 118.61(10) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N1 C10 C9 128.63(10) . . ?
N1 C10 C17 107.85(10) . . ?
C9 C10 C17 123.51(10) . . ?
N1 C11 C12 129.56(11) . . ?
N1 C11 C16 108.63(10) . . ?
C12 C11 C16 121.79(11) . . ?
C13 C12 C11 117.37(11) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 121.47(11) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 121.16(11) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.63(10) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C11 119.57(10) . . ?
C15 C16 C17 134.16(10) . . ?
C11 C16 C17 106.26(10) . . ?
C18 C17 C10 115.61(10) . . ?
C18 C17 C16 136.71(10) . . ?
C10 C17 C16 107.67(9) . . ?
O1 C18 C7 112.44(9) . . ?
O1 C18 C17 125.13(10) . . ?
C7 C18 C17 122.41(10) . . ?

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
C18 O1 C1 C2 -179.58(10) . . . . ?
C18 O1 C1 C6 -0.23(11) . . . . ?
O1 C1 C2 C3 178.96(10) . . . . ?
C6 C1 C2 C3 -0.31(17) . . . . ?
C1 C2 C3 C4 0.02(17) . . . . ?
C2 C3 C4 C5 0.33(19) . . . . ?
C3 C4 C5 C6 -0.37(18) . . . . ?
C2 C1 C6 C5 0.26(17) . . . . ?
O1 C1 C6 C5 -179.09(9) . . . . ?
C2 C1 C6 C7 179.66(10) . . . . ?
O1 C1 C6 C7 0.31(12) . . . . ?
C4 C5 C6 C1 0.09(17) . . . . ?
C4 C5 C6 C7 -179.09(12) . . . . ?
C1 C6 C7 C18 -0.25(11) . . . . ?
C5 C6 C7 C18 179.00(12) . . . . ?
C1 C6 C7 C8 177.20(12) . . . . ?
C5 C6 C7 C8 -3.5(2) . . . . ?
C18 C7 C8 C9 -0.04(16) . . . . ?
C6 C7 C8 C9 -177.21(11) . . . . ?
C7 C8 C9 C10 0.29(16) . . . . ?
C11 N1 C10 C9 -179.29(11) . . . . ?
C11 N1 C10 C17 1.71(12) . . . . ?
C8 C9 C10 N1 -179.83(11) . . . . ?
C8 C9 C10 C17 -0.97(17) . . . . ?
C10 N1 C11 C12 179.48(11) . . . . ?
C10 N1 C11 C16 -2.20(12) . . . . ?
N1 C11 C12 C13 177.16(11) . . . . ?
C16 C11 C12 C13 -0.97(16) . . . . ?
C11 C12 C13 C14 -0.20(17) . . . . ?
C12 C13 C14 C15 0.89(17) . . . . ?
C13 C14 C15 C16 -0.39(17) . . . . ?
C14 C15 C16 C11 -0.75(16) . . . . ?
C14 C15 C16 C17 -179.13(11) . . . . ?
N1 C11 C16 C15 -177.02(9) . . . . ?
C12 C11 C16 C15 1.46(16) . . . . ?
N1 C11 C16 C17 1.77(12) . . . . ?
C12 C11 C16 C17 -179.74(10) . . . . ?
N1 C10 C17 C18 -179.62(9) . . . . ?
C9 C10 C17 C18 1.31(16) . . . . ?
N1 C10 C17 C16 -0.58(12) . . . . ?
C9 C10 C17 C16 -179.64(10) . . . . ?
C15 C16 C17 C18 -3.4(2) . . . . ?
C11 C16 C17 C18 178.02(12) . . . . ?
C15 C16 C17 C10 177.81(11) . . . . ?
C11 C16 C17 C10 -0.73(12) . . . . ?
C1 O1 C18 C7 0.06(11) . . . . ?
C1 O1 C18 C17 -178.12(10) . . . . ?
C8 C7 C18 O1 -177.79(9) . . . . ?
C6 C7 C18 O1 0.12(12) . . . . ?
C8 C7 C18 C17 0.45(16) . . . . ?
C6 C7 C18 C17 178.36(10) . . . . ?
C10 C17 C18 O1 176.97(9) . . . . ?
C16 C17 C18 O1 -1.7(2) . . . . ?
C10 C17 C18 C7 -1.03(15) . . . . ?
C16 C17 C18 C7 -179.71(11) . . . . ?

_refine_diff_density_max         0.195
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_6_a
_database_code_depnum_ccdc_archive 'CCDC 2298042'
loop_
_audit_author_name
_audit_author_address
'WENLIN JIANG'
;ICCAS
China
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11 N S'
_chemical_formula_weight         273.34

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.7172(3)
_cell_length_b                   5.28910(10)
_cell_length_c                   31.0413(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2580.46(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      5.81
_cell_measurement_theta_max      74.61

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_T_max  0.7538
_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   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21616
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.847
_diffrn_reflns_theta_max         74.606
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             4942
_reflns_number_gt                4399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_max     0.864
_reflns_Friedel_fraction_full    0.881

_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 Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0854P)²+0.5811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1724 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4942
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.77628(7) -0.2266(2) 0.64712(4) 0.0372(3) Uani 1 1 d . . . . .
N1 N 0.5539(3) 0.4639(8) 0.63121(14) 0.0421(9) Uani 1 1 d . . . . .
H1 H 0.524955 0.595087 0.621768 0.050 Uiso 1 1 calc R U . . .
C1 C 0.8496(3) -0.2520(8) 0.60490(18) 0.0349(11) Uani 1 1 d . . . . .
C2 C 0.9140(3) -0.4303(9) 0.60157(18) 0.0439(11) Uani 1 1 d . . . . .
H2 H 0.922246 -0.552588 0.623589 0.053 Uiso 1 1 calc R U . . .
C3 C 0.9661(3) -0.4266(10) 0.5655(2) 0.0474(13) Uani 1 1 d . . . . .
H3 H 1.010432 -0.547411 0.562599 0.057 Uiso 1 1 calc R U . . .
C4 C 0.9534(4) -0.2466(9) 0.5335(2) 0.0427(13) Uani 1 1 d . . . . .
H4 H 0.989583 -0.245467 0.509005 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8892(3) -0.0690(9) 0.53675(17) 0.0399(10) Uani 1 1 d . . . . .
H5 H 0.881621 0.052713 0.514571 0.048 Uiso 1 1 calc R U . . .
C6 C 0.8355(3) -0.0684(8) 0.57264(15) 0.0342(9) Uani 1 1 d . . . . .
C7 C 0.7637(3) 0.0904(9) 0.58233(16) 0.0342(9) Uani 1 1 d . . . . .
C8 C 0.7304(3) 0.2922(10) 0.55782(19) 0.0375(11) Uani 1 1 d . . . . .
H8 H 0.756044 0.333744 0.531015 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6619(3) 0.4295(9) 0.57196(16) 0.0407(11) Uani 1 1 d . . . . .
H9 H 0.640997 0.569042 0.555831 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6233(3) 0.3582(9) 0.61093(16) 0.0371(10) Uani 1 1 d . . . . .
C11 C 0.5367(3) 0.3320(10) 0.66869(16) 0.0384(10) Uani 1 1 d . . . . .
C12 C 0.4706(3) 0.3656(10) 0.69790(18) 0.0459(12) Uani 1 1 d . . . . .
H12 H 0.430299 0.497947 0.694564 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4661(3) 0.1981(11) 0.73202(19) 0.0456(12) Uani 1 1 d . . . . .
H13 H 0.421744 0.216041 0.752569 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5255(3) 0.0026(11) 0.73704(18) 0.0456(12) Uani 1 1 d . . . . .
H14 H 0.520398 -0.109988 0.760755 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5912(3) -0.0288(9) 0.70799(16) 0.0390(10) Uani 1 1 d . . . . .
H15 H 0.631460 -0.161053 0.711596 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5973(3) 0.1376(9) 0.67323(15) 0.0355(9) Uani 1 1 d . . . . .
C17 C 0.6528(3) 0.1563(8) 0.63649(15) 0.0340(9) Uani 1 1 d . . . . .
C18 C 0.7249(3) 0.0248(8) 0.62152(16) 0.0341(9) Uani 1 1 d . . . . .
S2 S 0.51622(7) 0.7279(2) 0.35043(4) 0.0353(3) Uani 1 1 d . . . . .
N2 N 0.2971(3) 0.0318(7) 0.36929(14) 0.0396(9) Uani 1 1 d . . . . .
H2A H 0.268335 -0.098198 0.379372 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5904(3) 0.7570(8) 0.39201(18) 0.0342(11) Uani 1 1 d . . . . .
C20 C 0.6542(3) 0.9409(9) 0.39472(18) 0.0414(11) Uani 1 1 d . . . . .
H20 H 0.661279 1.063447 0.372622 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7070(3) 0.9391(9) 0.43075(18) 0.0421(11) Uani 1 1 d . . . . .
H21 H 0.750153 1.063900 0.433545 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6974(3) 0.7563(9) 0.46279(19) 0.0412(12) Uani 1 1 d . . . . .
H22 H 0.734333 0.756778 0.486999 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6344(3) 0.5744(9) 0.45960(16) 0.0394(10) Uani 1 1 d . . . . .
H23 H 0.628846 0.449104 0.481343 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5792(3) 0.5751(8) 0.42448(15) 0.0323(9) Uani 1 1 d . . . . .
C25 C 0.5068(3) 0.4125(8) 0.41570(15) 0.0321(9) Uani 1 1 d . . . . .
C26 C 0.4756(3) 0.2120(10) 0.4408(2) 0.0378(11) Uani 1 1 d . . . . .
H26 H 0.503464 0.169747 0.467001 0.045 Uiso 1 1 calc R U . . .
C27 C 0.4048(3) 0.0749(9) 0.42813(16) 0.0377(10) Uani 1 1 d . . . . .
H27 H 0.382934 -0.058484 0.445384 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3666(3) 0.1402(8) 0.38889(16) 0.0353(9) Uani 1 1 d . . . . .
C29 C 0.2792(3) 0.1578(9) 0.33141(16) 0.0367(10) Uani 1 1 d . . . . .
C30 C 0.2137(3) 0.1210(10) 0.30235(18) 0.0443(12) Uani 1 1 d . . . . .
H30 H 0.174196 -0.013292 0.305983 0.053 Uiso 1 1 calc R U . . .
C31 C 0.2073(4) 0.2845(11) 0.2681(2) 0.0465(12) Uani 1 1 d . . . . .
H31 H 0.162442 0.262459 0.247875 0.056 Uiso 1 1 calc R U . . .
C32 C 0.2655(3) 0.4834(11) 0.26209(19) 0.0459(12) Uani 1 1 d . . . . .
H32 H 0.259725 0.593285 0.238057 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3316(3) 0.5198(9) 0.29136(16) 0.0392(10) Uani 1 1 d . . . . .
H33 H 0.371097 0.653881 0.287565 0.047 Uiso 1 1 calc R U . . .
C34 C 0.3387(3) 0.3552(8) 0.32639(15) 0.0346(9) Uani 1 1 d . . . . .
C35 C 0.3950(3) 0.3417(8) 0.36293(15) 0.0316(9) Uani 1 1 d . . . . .
C36 C 0.4670(3) 0.4750(8) 0.37684(15) 0.0317(9) Uani 1 1 d . . . . .


_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_
_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 C18 1.747(5) . ?
S1 C1 1.750(6) . ?
N1 C10 1.378(6) . ?
N1 C11 1.383(7) . ?
N1 H1 0.8800 . ?
C1 C2 1.387(7) . ?
C1 C6 1.412(7) . ?
C2 C3 1.388(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.439(6) . ?
C7 C18 1.404(7) . ?
C7 C8 1.411(7) . ?
C8 C9 1.372(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(7) . ?
C9 H9 0.9500 . ?
C10 C17 1.409(6) . ?
C11 C12 1.390(7) . ?
C11 C16 1.408(7) . ?
C12 C13 1.383(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.440(6) . ?
C17 C18 1.408(7) . ?
S2 C19 1.746(6) . ?
S2 C36 1.749(4) . ?
N2 C28 1.376(6) . ?
N2 C29 1.381(7) . ?
N2 H2A 0.8800 . ?
C19 C20 1.399(7) . ?
C19 C24 1.405(7) . ?
C20 C21 1.393(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.452(6) . ?
C25 C36 1.398(6) . ?
C25 C26 1.405(7) . ?
C26 C27 1.385(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(7) . ?
C27 H27 0.9500 . ?
C28 C35 1.409(6) . ?
C29 C30 1.383(7) . ?
C29 C34 1.409(7) . ?
C30 C31 1.375(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.407(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.441(7) . ?
C35 C36 1.401(6) . ?

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
C18 S1 C1 91.3(2) . . ?
C10 N1 C11 109.6(4) . . ?
C10 N1 H1 125.2 . . ?
C11 N1 H1 125.2 . . ?
C2 C1 C6 122.0(5) . . ?
C2 C1 S1 126.0(4) . . ?
C6 C1 S1 112.0(3) . . ?
C1 C2 C3 118.7(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C7 129.9(4) . . ?
C1 C6 C7 112.1(4) . . ?
C18 C7 C8 119.6(4) . . ?
C18 C7 C6 112.2(4) . . ?
C8 C7 C6 128.2(5) . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 118.2(5) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N1 C10 C9 128.8(4) . . ?
N1 C10 C17 108.1(4) . . ?
C9 C10 C17 123.1(4) . . ?
N1 C11 C12 129.1(5) . . ?
N1 C11 C16 108.7(4) . . ?
C12 C11 C16 122.2(5) . . ?
C13 C12 C11 117.1(5) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C12 C13 C14 121.6(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 118.7(5) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C11 119.4(4) . . ?
C15 C16 C17 134.2(4) . . ?
C11 C16 C17 106.3(4) . . ?
C18 C17 C10 117.0(4) . . ?
C18 C17 C16 135.7(4) . . ?
C10 C17 C16 107.3(4) . . ?
C7 C18 C17 120.9(4) . . ?
C7 C18 S1 112.4(4) . . ?
C17 C18 S1 126.7(4) . . ?
C19 S2 C36 90.9(2) . . ?
C28 N2 C29 109.7(4) . . ?
C28 N2 H2A 125.2 . . ?
C29 N2 H2A 125.2 . . ?
C20 C19 C24 121.6(5) . . ?
C20 C19 S2 125.7(4) . . ?
C24 C19 S2 112.7(3) . . ?
C21 C20 C19 118.1(5) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C22 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.0(4) . . ?
C23 C24 C25 129.3(4) . . ?
C19 C24 C25 111.7(4) . . ?
C36 C25 C26 120.1(4) . . ?
C36 C25 C24 111.8(4) . . ?
C26 C25 C24 128.1(4) . . ?
C27 C26 C25 121.2(5) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 117.5(5) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
N2 C28 C27 128.5(4) . . ?
N2 C28 C35 108.3(4) . . ?
C27 C28 C35 123.2(4) . . ?
N2 C29 C30 129.7(5) . . ?
N2 C29 C34 108.5(4) . . ?
C30 C29 C34 121.7(5) . . ?
C31 C30 C29 118.1(5) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 121.6(5) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 118.7(5) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C34 C29 119.6(4) . . ?
C33 C34 C35 133.8(4) . . ?
C29 C34 C35 106.5(4) . . ?
C36 C35 C28 117.4(4) . . ?
C36 C35 C34 135.6(4) . . ?
C28 C35 C34 107.0(4) . . ?
C25 C36 C35 120.5(4) . . ?
C25 C36 S2 112.8(3) . . ?
C35 C36 S2 126.7(4) . . ?

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
C18 S1 C1 C2 -177.7(4) . . . . ?
C18 S1 C1 C6 1.2(4) . . . . ?
C6 C1 C2 C3 0.2(7) . . . . ?
S1 C1 C2 C3 179.0(4) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C4 C5 C6 C7 -177.8(5) . . . . ?
C2 C1 C6 C5 -0.5(7) . . . . ?
S1 C1 C6 C5 -179.4(3) . . . . ?
C2 C1 C6 C7 178.0(4) . . . . ?
S1 C1 C6 C7 -0.9(5) . . . . ?
C5 C6 C7 C18 178.3(4) . . . . ?
C1 C6 C7 C18 0.0(5) . . . . ?
C5 C6 C7 C8 -1.6(8) . . . . ?
C1 C6 C7 C8 -179.8(5) . . . . ?
C18 C7 C8 C9 1.4(7) . . . . ?
C6 C7 C8 C9 -178.8(5) . . . . ?
C7 C8 C9 C10 -2.3(8) . . . . ?
C11 N1 C10 C9 179.1(5) . . . . ?
C11 N1 C10 C17 -1.3(5) . . . . ?
C8 C9 C10 N1 -179.2(5) . . . . ?
C8 C9 C10 C17 1.4(7) . . . . ?
C10 N1 C11 C12 -176.8(5) . . . . ?
C10 N1 C11 C16 0.9(6) . . . . ?
N1 C11 C12 C13 177.1(5) . . . . ?
C16 C11 C12 C13 -0.3(8) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
C13 C14 C15 C16 -0.4(8) . . . . ?
C14 C15 C16 C11 0.0(7) . . . . ?
C14 C15 C16 C17 -176.6(5) . . . . ?
N1 C11 C16 C15 -177.5(4) . . . . ?
C12 C11 C16 C15 0.3(7) . . . . ?
N1 C11 C16 C17 -0.1(5) . . . . ?
C12 C11 C16 C17 177.8(4) . . . . ?
N1 C10 C17 C18 -179.1(4) . . . . ?
C9 C10 C17 C18 0.5(7) . . . . ?
N1 C10 C17 C16 1.3(5) . . . . ?
C9 C10 C17 C16 -179.2(4) . . . . ?
C15 C16 C17 C18 -3.4(9) . . . . ?
C11 C16 C17 C18 179.7(5) . . . . ?
C15 C16 C17 C10 176.2(5) . . . . ?
C11 C16 C17 C10 -0.7(5) . . . . ?
C8 C7 C18 C17 0.6(7) . . . . ?
C6 C7 C18 C17 -179.3(4) . . . . ?
C8 C7 C18 S1 -179.3(4) . . . . ?
C6 C7 C18 S1 0.8(5) . . . . ?
C10 C17 C18 C7 -1.5(6) . . . . ?
C16 C17 C18 C7 178.1(5) . . . . ?
C10 C17 C18 S1 178.4(4) . . . . ?
C16 C17 C18 S1 -2.0(8) . . . . ?
C1 S1 C18 C7 -1.1(4) . . . . ?
C1 S1 C18 C17 179.0(4) . . . . ?
C36 S2 C19 C20 -177.3(4) . . . . ?
C36 S2 C19 C24 1.5(4) . . . . ?
C24 C19 C20 C21 0.1(7) . . . . ?
S2 C19 C20 C21 178.8(4) . . . . ?
C19 C20 C21 C22 1.1(8) . . . . ?
C20 C21 C22 C23 -0.7(8) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C22 C23 C24 C19 2.1(7) . . . . ?
C22 C23 C24 C25 -176.6(5) . . . . ?
C20 C19 C24 C23 -1.7(7) . . . . ?
S2 C19 C24 C23 179.5(3) . . . . ?
C20 C19 C24 C25 177.2(4) . . . . ?
S2 C19 C24 C25 -1.6(5) . . . . ?
C23 C24 C25 C36 179.6(4) . . . . ?
C19 C24 C25 C36 0.8(5) . . . . ?
C23 C24 C25 C26 -0.6(8) . . . . ?
C19 C24 C25 C26 -179.4(5) . . . . ?
C36 C25 C26 C27 -0.8(7) . . . . ?
C24 C25 C26 C27 179.4(5) . . . . ?
C25 C26 C27 C28 1.3(7) . . . . ?
C29 N2 C28 C27 178.5(5) . . . . ?
C29 N2 C28 C35 -0.3(5) . . . . ?
C26 C27 C28 N2 179.2(5) . . . . ?
C26 C27 C28 C35 -2.1(7) . . . . ?
C28 N2 C29 C30 -177.2(5) . . . . ?
C28 N2 C29 C34 -0.4(5) . . . . ?
N2 C29 C30 C31 176.1(5) . . . . ?
C34 C29 C30 C31 -0.4(7) . . . . ?
C29 C30 C31 C32 0.3(8) . . . . ?
C30 C31 C32 C33 -0.2(8) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C32 C33 C34 C29 -0.1(7) . . . . ?
C32 C33 C34 C35 -177.1(5) . . . . ?
N2 C29 C34 C33 -176.8(4) . . . . ?
C30 C29 C34 C33 0.3(7) . . . . ?
N2 C29 C34 C35 0.9(5) . . . . ?
C30 C29 C34 C35 178.0(4) . . . . ?
N2 C28 C35 C36 -178.7(4) . . . . ?
C27 C28 C35 C36 2.4(7) . . . . ?
N2 C28 C35 C34 0.8(5) . . . . ?
C27 C28 C35 C34 -178.1(4) . . . . ?
C33 C34 C35 C36 -4.4(9) . . . . ?
C29 C34 C35 C36 178.3(5) . . . . ?
C33 C34 C35 C28 176.2(5) . . . . ?
C29 C34 C35 C28 -1.0(5) . . . . ?
C26 C25 C36 C35 1.0(6) . . . . ?
C24 C25 C36 C35 -179.1(4) . . . . ?
C26 C25 C36 S2 -179.5(4) . . . . ?
C24 C25 C36 S2 0.3(4) . . . . ?
C28 C35 C36 C25 -1.8(6) . . . . ?
C34 C35 C36 C25 178.9(4) . . . . ?
C28 C35 C36 S2 178.9(3) . . . . ?
C34 C35 C36 S2 -0.4(7) . . . . ?
C19 S2 C36 C25 -1.0(3) . . . . ?
C19 S2 C36 C35 178.4(4) . . . . ?

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.062

