# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_SUST_3191_0m
_database_code_depnum_ccdc_archive 'CCDC 2216760'
loop_
_audit_author_name
_audit_author_address
'e.g. Frank H. Allen'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H19 N'
_chemical_formula_weight         357.43

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.744(2)
_cell_length_b                   6.4582(12)
_cell_length_c                   26.975(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.886(6)
_cell_angle_gamma                90
_cell_volume                     1871.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    276(2)
_cell_measurement_reflns_used    3944
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      24.70

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      276(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34270
_diffrn_reflns_av_unetI/netI     0.1556
_diffrn_reflns_av_R_equivalents  0.1562
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.406
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4274
_reflns_number_gt                2050
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0618P)²+6.1677P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0084(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4274
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2476
_refine_ls_R_factor_gt           0.1243
_refine_ls_wR_factor_ref         0.2928
_refine_ls_wR_factor_gt          0.2455
_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
C1 C 0.5407(5) 0.6251(9) 0.5811(2) 0.0487(15) Uani 1 1 d . . . . .
H1 H 0.617070 0.662750 0.595156 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4874(7) 0.7484(11) 0.5458(2) 0.069(2) Uani 1 1 d . . . . .
H2 H 0.527684 0.869160 0.536291 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3742(8) 0.6974(15) 0.5237(3) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.339573 0.783081 0.499410 0.101 Uiso 1 1 calc R U . . .
C4 C 0.3143(7) 0.5233(16) 0.5374(3) 0.083(3) Uani 1 1 d . . . . .
H4 H 0.238057 0.489883 0.522647 0.099 Uiso 1 1 calc R U . . .
C5 C 0.3670(6) 0.3905(12) 0.5742(2) 0.0563(18) Uani 1 1 d . . . . .
C6 C 0.4821(5) 0.4410(9) 0.59694(19) 0.0406(14) Uani 1 1 d . . . . .
C7 C 0.3081(6) 0.2050(14) 0.5883(3) 0.075(2) Uani 1 1 d . . . . .
H7 H 0.231506 0.170499 0.574067 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3605(6) 0.0771(11) 0.6219(3) 0.0632(19) Uani 1 1 d . . . . .
H8 H 0.321166 -0.046574 0.629788 0.076 Uiso 1 1 calc R U . . .
C9 C 0.4738(5) 0.1282(8) 0.6452(2) 0.0411(14) Uani 1 1 d . . . . .
C10 C 0.5369(4) 0.3068(8) 0.63330(17) 0.0316(12) Uani 1 1 d . . . . .
C11 C 0.7673(5) 0.3103(8) 0.74250(18) 0.0365(13) Uani 1 1 d . . . . .
C12 C 0.8352(5) 0.4963(9) 0.73840(19) 0.0447(14) Uani 1 1 d . . . . .
H12 H 0.823459 0.579917 0.710653 0.054 Uiso 1 1 calc R U . . .
C13 C 0.9176(5) 0.5548(10) 0.7744(2) 0.0550(16) Uani 1 1 d . . . . .
H13 H 0.960676 0.678844 0.771058 0.066 Uiso 1 1 calc R U . . .
C14 C 0.9390(6) 0.4340(13) 0.8161(2) 0.072(2) Uani 1 1 d . . . . .
H14 H 0.996428 0.475870 0.840235 0.086 Uiso 1 1 calc R U . . .
C15 C 0.8753(6) 0.2537(13) 0.8215(2) 0.068(2) Uani 1 1 d . . . . .
H15 H 0.889639 0.172798 0.849503 0.081 Uiso 1 1 calc R U . . .
C16 C 0.7879(6) 0.1871(10) 0.78535(19) 0.0512(16) Uani 1 1 d . . . . .
C17 C 0.7218(6) 0.0020(10) 0.7912(2) 0.0607(18) Uani 1 1 d . . . . .
H17 H 0.736631 -0.078910 0.819216 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6365(6) -0.0614(10) 0.7569(2) 0.0593(18) Uani 1 1 d . . . . .
H18 H 0.592544 -0.183811 0.761397 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6152(5) 0.0617(8) 0.71392(19) 0.0390(13) Uani 1 1 d . . . . .
C20 C 0.7732(5) 0.1060(9) 0.60021(19) 0.0413(14) Uani 1 1 d . . . . .
H20 H 0.715859 0.005767 0.609406 0.050 Uiso 1 1 calc R U . . .
C21 C 0.8634(5) 0.0566(11) 0.5663(2) 0.0550(17) Uani 1 1 d . . . . .
H21 H 0.865562 -0.075518 0.552637 0.066 Uiso 1 1 calc R U . . .
C22 C 0.9504(6) 0.2021(13) 0.5526(2) 0.0640(19) Uani 1 1 d . . . . .
H22 H 1.012046 0.168814 0.530107 0.077 Uiso 1 1 calc R U . . .
C23 C 0.9443(6) 0.3962(12) 0.5727(2) 0.068(2) Uani 1 1 d . . . . .
H23 H 1.001642 0.496202 0.563383 0.082 Uiso 1 1 calc R U . . .
C24 C 0.8543(5) 0.4453(10) 0.6064(2) 0.0523(16) Uani 1 1 d . . . . .
H24 H 0.852678 0.577827 0.619899 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7664(4) 0.3024(8) 0.62083(17) 0.0309(12) Uani 1 1 d . . . . .
C26 C 0.6626(4) 0.3565(7) 0.65645(17) 0.0298(11) Uani 1 1 d . . . . .
H26 H 0.666031 0.505535 0.663114 0.036 Uiso 1 1 calc R U . . .
N1 N 0.5240(4) -0.0053(7) 0.68053(17) 0.0515(13) Uani 1 1 d . . . . .
H1A H 0.498270 -0.131256 0.681800 0.062 Uiso 1 1 calc R U . . .
C27 C 0.6804(4) 0.2423(7) 0.70520(17) 0.0307(11) 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
C1 C2 1.362(8) . ?
C1 C6 1.415(8) . ?
C2 C3 1.385(10) . ?
C3 C4 1.351(11) . ?
C4 C5 1.423(10) . ?
C5 C7 1.409(10) . ?
C5 C6 1.411(7) . ?
C6 C10 1.429(7) . ?
C7 C8 1.344(9) . ?
C8 C9 1.400(8) . ?
C9 C10 1.378(7) . ?
C9 N1 1.389(7) . ?
C10 C26 1.514(6) . ?
C11 C12 1.411(7) . ?
C11 C16 1.418(7) . ?
C11 C27 1.431(7) . ?
C12 C13 1.359(7) . ?
C13 C14 1.384(9) . ?
C14 C15 1.359(10) . ?
C15 C16 1.410(9) . ?
C16 C17 1.401(9) . ?
C17 C18 1.356(9) . ?
C18 C19 1.421(7) . ?
C19 C27 1.382(7) . ?
C19 N1 1.390(7) . ?
C20 C21 1.380(7) . ?
C20 C25 1.387(7) . ?
C21 C22 1.380(9) . ?
C22 C23 1.367(9) . ?
C23 C24 1.376(8) . ?
C24 C25 1.380(7) . ?
C25 C26 1.524(6) . ?
C26 C27 1.517(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
C2 C1 C6 121.2(6) . . ?
C1 C2 C3 121.3(8) . . ?
C4 C3 C2 119.9(7) . . ?
C3 C4 C5 120.5(7) . . ?
C7 C5 C6 118.2(6) . . ?
C7 C5 C4 121.7(7) . . ?
C6 C5 C4 120.1(7) . . ?
C5 C6 C1 117.0(5) . . ?
C5 C6 C10 120.5(6) . . ?
C1 C6 C10 122.4(5) . . ?
C8 C7 C5 121.3(6) . . ?
C7 C8 C9 120.7(7) . . ?
C10 C9 N1 119.5(5) . . ?
C10 C9 C8 121.4(6) . . ?
N1 C9 C8 119.2(6) . . ?
C9 C10 C6 117.9(5) . . ?
C9 C10 C26 121.4(5) . . ?
C6 C10 C26 120.7(4) . . ?
C12 C11 C16 117.9(5) . . ?
C12 C11 C27 122.6(5) . . ?
C16 C11 C27 119.5(5) . . ?
C13 C12 C11 120.9(6) . . ?
C12 C13 C14 121.5(7) . . ?
C15 C14 C13 119.5(6) . . ?
C14 C15 C16 121.2(6) . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 C11 119.9(6) . . ?
C15 C16 C11 119.1(6) . . ?
C18 C17 C16 121.3(6) . . ?
C17 C18 C19 119.1(6) . . ?
C27 C19 N1 120.4(5) . . ?
C27 C19 C18 122.4(5) . . ?
N1 C19 C18 117.2(5) . . ?
C21 C20 C25 121.3(5) . . ?
C22 C21 C20 120.4(6) . . ?
C23 C22 C21 118.7(6) . . ?
C22 C23 C24 120.8(6) . . ?
C23 C24 C25 121.5(6) . . ?
C24 C25 C20 117.2(5) . . ?
C24 C25 C26 122.3(5) . . ?
C20 C25 C26 120.4(4) . . ?
C10 C26 C27 110.7(4) . . ?
C10 C26 C25 110.4(4) . . ?
C27 C26 C25 110.6(4) . . ?
C9 N1 C19 121.0(4) . . ?
C19 C27 C11 117.8(5) . . ?
C19 C27 C26 120.0(4) . . ?
C11 C27 C26 122.2(4) . . ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_SUST_3245_0m
_database_code_depnum_ccdc_archive 'CCDC 2216790'
loop_
_audit_author_name
_audit_author_address
'e.g. Frank H. Allen' 'The Cambridge Crystallographic Data Centre'
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H21 N S'
_chemical_formula_weight         403.52

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.0488(6)
_cell_length_b                   6.4191(3)
_cell_length_c                   14.6827(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.430(2)
_cell_angle_gamma                90
_cell_volume                     1027.27(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    276(2)
_cell_measurement_reflns_used    8321
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.19

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.173
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      276(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21602
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.146
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4719
_reflns_number_gt                3870
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0459P)²+0.0823P] 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 1474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4719
_refine_ls_number_parameters     272
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
C1 C 0.0272(2) 0.3028(4) 0.68860(18) 0.0382(6) Uani 1 1 d . . . . .
C2 C -0.0758(3) 0.2507(5) 0.7304(2) 0.0468(7) Uani 1 1 d . . . . .
H2 H -0.118821 0.128292 0.713851 0.056 Uiso 1 1 calc R U . . .
C3 C -0.1114(3) 0.3779(5) 0.7939(2) 0.0486(7) Uani 1 1 d . . . . .
H3 H -0.179364 0.342212 0.820483 0.058 Uiso 1 1 calc R U . . .
C4 C -0.0475(3) 0.5653(5) 0.82118(18) 0.0416(6) Uani 1 1 d . . . . .
C5 C -0.0839(3) 0.6993(6) 0.8873(2) 0.0515(8) Uani 1 1 d . . . . .
H5 H -0.153071 0.666421 0.913008 0.062 Uiso 1 1 calc R U . . .
C6 C -0.0206(3) 0.8752(6) 0.9145(2) 0.0544(8) Uani 1 1 d . . . . .
H6 H -0.046168 0.961838 0.958438 0.065 Uiso 1 1 calc R U . . .
C7 C 0.0842(3) 0.9262(5) 0.8761(2) 0.0469(7) Uani 1 1 d . . . . .
H7 H 0.128340 1.046135 0.895233 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1213(2) 0.8014(4) 0.81096(18) 0.0390(6) Uani 1 1 d . . . . .
H8 H 0.190325 0.838396 0.785979 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0574(2) 0.6164(4) 0.78031(17) 0.0352(6) Uani 1 1 d . . . . .
C10 C 0.0934(2) 0.4824(4) 0.71180(17) 0.0334(6) Uani 1 1 d . . . . .
C11 C 0.2070(2) 0.5305(4) 0.66919(17) 0.0331(6) Uani 1 1 d . . . . .
H11 H 0.208121 0.680563 0.657099 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2032(2) 0.4169(4) 0.57765(17) 0.0345(6) Uani 1 1 d . . . . .
C13 C 0.2738(2) 0.4884(5) 0.51011(18) 0.0385(6) Uani 1 1 d . . . . .
C14 C 0.3422(2) 0.6752(5) 0.5186(2) 0.0443(7) Uani 1 1 d . . . . .
H14 H 0.342662 0.758026 0.570611 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4081(3) 0.7372(6) 0.4517(2) 0.0566(8) Uani 1 1 d . . . . .
H15 H 0.451957 0.861491 0.458853 0.068 Uiso 1 1 calc R U . . .
C16 C 0.4100(3) 0.6162(7) 0.3735(2) 0.0655(10) Uani 1 1 d . . . . .
H16 H 0.454977 0.659122 0.328571 0.079 Uiso 1 1 calc R U . . .
C17 C 0.3461(3) 0.4356(7) 0.3628(2) 0.0623(10) Uani 1 1 d . . . . .
H17 H 0.348264 0.355111 0.310437 0.075 Uiso 1 1 calc R U . . .
C18 C 0.2760(3) 0.3661(5) 0.42928(18) 0.0470(7) Uani 1 1 d . . . . .
C19 C 0.2072(3) 0.1793(6) 0.4182(2) 0.0571(8) Uani 1 1 d . . . . .
H19 H 0.209182 0.097436 0.366192 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1391(3) 0.1174(5) 0.4810(2) 0.0520(8) Uani 1 1 d . . . . .
H20 H 0.094091 -0.005357 0.471631 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1352(3) 0.2370(4) 0.56102(19) 0.0399(6) Uani 1 1 d . . . . .
C22 C 0.3229(2) 0.4757(4) 0.73736(17) 0.0310(5) Uani 1 1 d . . . . .
C23 C 0.4155(3) 0.6188(4) 0.7647(2) 0.0450(7) Uani 1 1 d . . . . .
H23 H 0.410208 0.750756 0.738227 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5152(3) 0.5692(5) 0.8304(2) 0.0493(7) Uani 1 1 d . . . . .
H24 H 0.576622 0.667708 0.846968 0.059 Uiso 1 1 calc R U . . .
C25 C 0.5256(2) 0.3763(5) 0.87201(17) 0.0381(6) Uani 1 1 d . . . . .
C26 C 0.4352(2) 0.2288(4) 0.84407(19) 0.0416(6) Uani 1 1 d . . . . .
H26 H 0.441030 0.096514 0.870207 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3364(2) 0.2798(4) 0.77712(18) 0.0391(6) Uani 1 1 d . . . . .
H27 H 0.277017 0.179184 0.758220 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6737(3) 0.0678(6) 0.9699(2) 0.0678(10) Uani 1 1 d . . . . .
H28A H 0.601732 -0.001648 0.983270 0.102 Uiso 1 1 calc R U . . .
H28B H 0.741910 0.037096 1.017424 0.102 Uiso 1 1 calc R U . . .
H28C H 0.691520 0.020233 0.911481 0.102 Uiso 1 1 calc R U . . .
N1 N 0.0602(2) 0.1696(4) 0.62209(17) 0.0476(6) Uani 1 1 d . . . . .
H1 H 0.033604 0.043405 0.618796 0.057 Uiso 1 1 calc R U . . .
S1 S 0.64777(7) 0.34235(14) 0.96501(5) 0.0537(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
C1 C10 1.378(4) . ?
C1 N1 1.391(4) . ?
C1 C2 1.418(4) . ?
C2 C3 1.346(4) . ?
C3 C4 1.419(4) . ?
C4 C5 1.405(4) . ?
C4 C9 1.427(4) . ?
C5 C6 1.354(5) . ?
C6 C7 1.407(4) . ?
C7 C8 1.361(4) . ?
C8 C9 1.416(4) . ?
C9 C10 1.429(4) . ?
C10 C11 1.523(3) . ?
C11 C12 1.523(3) . ?
C11 C22 1.532(3) . ?
C12 C21 1.378(4) . ?
C12 C13 1.434(4) . ?
C13 C14 1.412(4) . ?
C13 C18 1.427(4) . ?
C14 C15 1.374(4) . ?
C15 C16 1.390(5) . ?
C16 C17 1.353(5) . ?
C17 C18 1.413(4) . ?
C18 C19 1.415(5) . ?
C19 C20 1.342(5) . ?
C20 C21 1.410(4) . ?
C21 N1 1.386(4) . ?
C22 C27 1.384(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.378(4) . ?
C24 C25 1.377(4) . ?
C25 C26 1.388(4) . ?
C25 S1 1.769(3) . ?
C26 C27 1.383(4) . ?
C28 S1 1.785(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
C10 C1 N1 119.9(2) . . ?
C10 C1 C2 121.4(3) . . ?
N1 C1 C2 118.7(2) . . ?
C3 C2 C1 120.2(3) . . ?
C2 C3 C4 121.4(3) . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 C9 119.6(3) . . ?
C3 C4 C9 118.5(3) . . ?
C6 C5 C4 121.4(3) . . ?
C5 C6 C7 119.7(3) . . ?
C8 C7 C6 120.5(3) . . ?
C7 C8 C9 121.7(3) . . ?
C8 C9 C4 117.1(2) . . ?
C8 C9 C10 123.2(2) . . ?
C4 C9 C10 119.7(2) . . ?
C1 C10 C9 118.7(2) . . ?
C1 C10 C11 120.5(2) . . ?
C9 C10 C11 120.7(2) . . ?
C12 C11 C10 111.1(2) . . ?
C12 C11 C22 111.5(2) . . ?
C10 C11 C22 110.01(19) . . ?
C21 C12 C13 119.2(2) . . ?
C21 C12 C11 119.5(2) . . ?
C13 C12 C11 121.2(2) . . ?
C14 C13 C18 117.3(3) . . ?
C14 C13 C12 123.7(3) . . ?
C18 C13 C12 119.0(3) . . ?
C15 C14 C13 121.5(3) . . ?
C14 C15 C16 120.7(3) . . ?
C17 C16 C15 119.8(3) . . ?
C16 C17 C18 121.7(3) . . ?
C17 C18 C19 122.2(3) . . ?
C17 C18 C13 119.1(3) . . ?
C19 C18 C13 118.7(3) . . ?
C20 C19 C18 121.5(3) . . ?
C19 C20 C21 120.6(3) . . ?
C12 C21 N1 120.9(2) . . ?
C12 C21 C20 120.9(3) . . ?
N1 C21 C20 118.2(3) . . ?
C27 C22 C23 117.2(2) . . ?
C27 C22 C11 120.3(2) . . ?
C23 C22 C11 122.4(2) . . ?
C24 C23 C22 121.2(3) . . ?
C25 C24 C23 121.1(3) . . ?
C24 C25 C26 118.6(2) . . ?
C24 C25 S1 116.8(2) . . ?
C26 C25 S1 124.4(2) . . ?
C27 C26 C25 119.6(3) . . ?
C26 C27 C22 122.2(2) . . ?
C21 N1 C1 121.0(2) . . ?
C25 S1 C28 104.45(16) . . ?

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
C10 C1 C2 C3 0.3(4) . . . . ?
N1 C1 C2 C3 -178.9(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 179.9(3) . . . . ?
C2 C3 C4 C9 -0.6(4) . . . . ?
C3 C4 C5 C6 178.4(3) . . . . ?
C9 C4 C5 C6 -1.1(4) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C7 C8 C9 C10 179.7(2) . . . . ?
C5 C4 C9 C8 1.2(4) . . . . ?
C3 C4 C9 C8 -178.2(2) . . . . ?
C5 C4 C9 C10 -178.9(2) . . . . ?
C3 C4 C9 C10 1.7(4) . . . . ?
N1 C1 C10 C9 180.0(2) . . . . ?
C2 C1 C10 C9 0.8(4) . . . . ?
N1 C1 C10 C11 -3.5(4) . . . . ?
C2 C1 C10 C11 177.3(2) . . . . ?
C8 C9 C10 C1 178.1(2) . . . . ?
C4 C9 C10 C1 -1.7(3) . . . . ?
C8 C9 C10 C11 1.6(4) . . . . ?
C4 C9 C10 C11 -178.3(2) . . . . ?
C1 C10 C11 C12 23.3(3) . . . . ?
C9 C10 C11 C12 -160.2(2) . . . . ?
C1 C10 C11 C22 -100.6(3) . . . . ?
C9 C10 C11 C22 75.9(3) . . . . ?
C10 C11 C12 C21 -24.8(3) . . . . ?
C22 C11 C12 C21 98.2(3) . . . . ?
C10 C11 C12 C13 158.2(2) . . . . ?
C22 C11 C12 C13 -78.7(3) . . . . ?
C21 C12 C13 C14 177.2(2) . . . . ?
C11 C12 C13 C14 -5.8(4) . . . . ?
C21 C12 C13 C18 -2.7(4) . . . . ?
C11 C12 C13 C18 174.2(2) . . . . ?
C18 C13 C14 C15 0.2(4) . . . . ?
C12 C13 C14 C15 -179.8(3) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C19 178.9(3) . . . . ?
C16 C17 C18 C13 -0.7(5) . . . . ?
C14 C13 C18 C17 0.4(4) . . . . ?
C12 C13 C18 C17 -179.7(3) . . . . ?
C14 C13 C18 C19 -179.2(3) . . . . ?
C12 C13 C18 C19 0.7(4) . . . . ?
C17 C18 C19 C20 -178.6(3) . . . . ?
C13 C18 C19 C20 1.0(5) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C13 C12 C21 N1 -176.2(2) . . . . ?
C11 C12 C21 N1 6.8(4) . . . . ?
C13 C12 C21 C20 3.2(4) . . . . ?
C11 C12 C21 C20 -173.8(2) . . . . ?
C19 C20 C21 C12 -1.5(4) . . . . ?
C19 C20 C21 N1 177.9(3) . . . . ?
C12 C11 C22 C27 -71.0(3) . . . . ?
C10 C11 C22 C27 52.7(3) . . . . ?
C12 C11 C22 C23 111.6(3) . . . . ?
C10 C11 C22 C23 -124.7(3) . . . . ?
C27 C22 C23 C24 -1.5(4) . . . . ?
C11 C22 C23 C24 175.9(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C26 2.2(4) . . . . ?
C23 C24 C25 S1 -172.5(2) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
S1 C25 C26 C27 172.9(2) . . . . ?
C25 C26 C27 C22 -1.0(4) . . . . ?
C23 C22 C27 C26 2.4(4) . . . . ?
C11 C22 C27 C26 -175.1(2) . . . . ?
C12 C21 N1 C1 16.0(4) . . . . ?
C20 C21 N1 C1 -163.4(2) . . . . ?
C10 C1 N1 C21 -17.7(4) . . . . ?
C2 C1 N1 C21 161.5(2) . . . . ?
C24 C25 S1 C28 -156.7(2) . . . . ?
C26 C25 S1 C28 28.9(3) . . . . ?

_refine_diff_density_max         0.160
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.043



