# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_C8
_database_code_depnum_ccdc_archive 'CCDC 2365434'
loop_
_audit_author_name
_audit_author_address
'Ha Jin Lee'
;Korea Basis Science Institute Western Seoul Center
South Korea
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H35 N3 O S'
_chemical_formula_sum            'C28 H35 N3 O S'
_chemical_formula_weight         461.65

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'
O O 0.0106 0.0060 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.5302(15)
_cell_length_b                   10.9923(14)
_cell_length_c                   19.127(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.800(3)
_cell_angle_gamma                90
_cell_volume                     2547.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6865
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.340
_exptl_absorpt_coefficient_mu    0.152
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15424
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5008
_reflns_number_gt                3378
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0661P)²] 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_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5008
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.61054(14) 0.22956(16) 0.14444(10) 0.0338(4) Uani 1 1 d . . . . .
C2 C 0.54784(15) 0.12533(16) 0.13802(10) 0.0342(4) Uani 1 1 d . . . . .
H2 H 0.4698 0.1322 0.1281 0.041 Uiso 1 1 calc R U . . .
C3 C 0.59607(15) 0.00941(16) 0.14569(10) 0.0341(4) Uani 1 1 d . . . . .
C4 C 0.71252(15) 0.00397(17) 0.16169(11) 0.0417(5) Uani 1 1 d . . . . .
H4 H 0.7485 -0.0728 0.1680 0.050 Uiso 1 1 calc R U . . .
C5 C 0.77399(15) 0.10839(16) 0.16821(11) 0.0409(5) Uani 1 1 d . . . . .
H5 H 0.8521 0.1012 0.1791 0.049 Uiso 1 1 calc R U . . .
C6 C 0.72759(14) 0.22571(16) 0.15959(10) 0.0327(4) Uani 1 1 d . . . . .
O1 O 0.56458(10) 0.34336(11) 0.13546(8) 0.0419(3) Uani 1 1 d . . . . .
C7 C 0.44644(14) 0.35176(16) 0.11874(10) 0.0368(4) Uani 1 1 d . . . . .
H7A H 0.4199 0.3231 0.1604 0.044 Uiso 1 1 calc R U . . .
H7B H 0.4132 0.2996 0.0766 0.044 Uiso 1 1 calc R U . . .
C8 C 0.41227(15) 0.48227(16) 0.10188(11) 0.0422(5) Uani 1 1 d . . . . .
H8A H 0.4476 0.5142 0.0649 0.051 Uiso 1 1 calc R U . . .
H8B H 0.4372 0.5323 0.1461 0.051 Uiso 1 1 calc R U . . .
C9 C 0.28752(15) 0.49100(17) 0.07411(11) 0.0436(5) Uani 1 1 d . . . . .
H9A H 0.2633 0.4349 0.0326 0.052 Uiso 1 1 calc R U . . .
H9B H 0.2537 0.4628 0.1127 0.052 Uiso 1 1 calc R U . . .
C10 C 0.24399(15) 0.61700(17) 0.05058(11) 0.0420(5) Uani 1 1 d . . . . .
H10A H 0.2793 0.6470 0.0131 0.050 Uiso 1 1 calc R U . . .
H10B H 0.2648 0.6729 0.0925 0.050 Uiso 1 1 calc R U . . .
C11 C 0.11894(15) 0.61948(17) 0.02051(11) 0.0419(5) Uani 1 1 d . . . . .
H11A H 0.0994 0.5676 -0.0232 0.050 Uiso 1 1 calc R U . . .
H11B H 0.0847 0.5829 0.0568 0.050 Uiso 1 1 calc R U . . .
C12 C 0.06885(15) 0.74515(18) 0.00085(11) 0.0448(5) Uani 1 1 d . . . . .
H12A H 0.0876 0.7978 0.0443 0.054 Uiso 1 1 calc R U . . .
H12B H 0.1016 0.7820 -0.0361 0.054 Uiso 1 1 calc R U . . .
C13 C -0.05538(16) 0.7406(2) -0.02805(12) 0.0517(6) Uani 1 1 d . . . . .
H13A H -0.0734 0.6908 -0.0727 0.062 Uiso 1 1 calc R U . . .
H13B H -0.0871 0.6991 0.0080 0.062 Uiso 1 1 calc R U . . .
C14 C -0.1099(2) 0.8635(2) -0.04488(16) 0.0777(8) Uani 1 1 d . . . . .
H14A H -0.0981 0.9112 -0.0003 0.117 Uiso 1 1 calc R U . . .
H14B H -0.1893 0.8526 -0.0658 0.117 Uiso 1 1 calc R U . . .
H14C H -0.0777 0.9065 -0.0795 0.117 Uiso 1 1 calc R U . . .
N1 N 0.53278(12) -0.09390(13) 0.13857(9) 0.0373(4) Uani 1 1 d . . . . .
C15 C 0.58189(16) -0.21504(16) 0.13919(11) 0.0404(5) Uani 1 1 d . . . . .
H15A H 0.5324 -0.2754 0.1531 0.049 Uiso 1 1 calc R U . . .
H15B H 0.6529 -0.2167 0.1767 0.049 Uiso 1 1 calc R U . . .
C16 C 0.60233(17) -0.2529(2) 0.06791(11) 0.0517(5) Uani 1 1 d . . . . .
H16A H 0.5332 -0.2478 0.0299 0.077 Uiso 1 1 calc R U . . .
H16B H 0.6297 -0.3368 0.0715 0.077 Uiso 1 1 calc R U . . .
H16C H 0.6573 -0.1988 0.0561 0.077 Uiso 1 1 calc R U . . .
C17 C 0.41265(14) -0.08751(17) 0.11889(11) 0.0397(5) Uani 1 1 d . . . . .
H17A H 0.3897 -0.0210 0.1468 0.048 Uiso 1 1 calc R U . . .
H17B H 0.3833 -0.1646 0.1333 0.048 Uiso 1 1 calc R U . . .
C18 C 0.36074(17) -0.0661(2) 0.03919(11) 0.0497(5) Uani 1 1 d . . . . .
H18A H 0.3907 0.0087 0.0238 0.075 Uiso 1 1 calc R U . . .
H18B H 0.2806 -0.0583 0.0310 0.075 Uiso 1 1 calc R U . . .
H18C H 0.3774 -0.1350 0.0112 0.075 Uiso 1 1 calc R U . . .
C19 C 0.78841(14) 0.33759(17) 0.16426(10) 0.0342(4) Uani 1 1 d . . . . .
H19 H 0.7435 0.4082 0.1533 0.041 Uiso 1 1 calc R U . . .
C20 C 0.89943(14) 0.36053(16) 0.18168(10) 0.0327(4) Uani 1 1 d . . . . .
C21 C 0.98110(15) 0.26672(17) 0.20202(10) 0.0364(4) Uani 1 1 d . . . . .
N2 N 1.04593(13) 0.19155(16) 0.21922(10) 0.0507(5) Uani 1 1 d . . . . .
C22 C 0.94707(14) 0.48220(16) 0.18512(10) 0.0319(4) Uani 1 1 d . . . . .
N3 N 1.05260(11) 0.50289(12) 0.20724(8) 0.0334(4) Uani 1 1 d . . . . .
S1 S 0.86401(4) 0.61224(4) 0.16005(3) 0.04126(17) Uani 1 1 d . . . . .
C23 C 1.07450(15) 0.62623(16) 0.20668(10) 0.0338(4) Uani 1 1 d . . . . .
C24 C 0.98217(14) 0.70155(16) 0.18230(10) 0.0348(4) Uani 1 1 d . . . . .
C25 C 0.99347(16) 0.82726(17) 0.17883(12) 0.0450(5) Uani 1 1 d . . . . .
H25 H 0.9307 0.8777 0.1617 0.054 Uiso 1 1 calc R U . . .
C26 C 1.09767(17) 0.87706(17) 0.20081(12) 0.0448(5) Uani 1 1 d . . . . .
H26 H 1.1067 0.9627 0.1989 0.054 Uiso 1 1 calc R U . . .
C27 C 1.18969(16) 0.80326(17) 0.22573(11) 0.0417(5) Uani 1 1 d . . . . .
H27 H 1.2607 0.8394 0.2409 0.050 Uiso 1 1 calc R U . . .
C28 C 1.17970(14) 0.67925(17) 0.22872(11) 0.0390(5) Uani 1 1 d . . . . .
H28 H 1.2433 0.6298 0.2455 0.047 Uiso 1 1 calc R U . . .


_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 O1 1.369(2) . ?
C1 C2 1.377(2) . ?
C1 C6 1.421(2) . ?
C2 C3 1.402(2) . ?
C2 H2 0.9500 . ?
C3 N1 1.372(2) . ?
C3 C4 1.414(3) . ?
C4 C5 1.370(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(2) . ?
C5 H5 0.9500 . ?
C6 C19 1.437(2) . ?
O1 C7 1.4354(19) . ?
C7 C8 1.508(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.520(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.514(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.525(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.514(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.512(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 C17 1.457(2) . ?
N1 C15 1.466(2) . ?
C15 C16 1.509(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.515(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.369(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.435(3) . ?
C20 C22 1.459(2) . ?
C21 N2 1.146(2) . ?
C22 N3 1.301(2) . ?
C22 S1 1.7610(18) . ?
N3 C23 1.384(2) . ?
S1 C24 1.7363(18) . ?
C23 C24 1.402(2) . ?
C23 C28 1.404(2) . ?
C24 C25 1.392(3) . ?
C25 C26 1.379(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

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
O1 C1 C2 122.47(16) . . ?
O1 C1 C6 115.58(15) . . ?
C2 C1 C6 121.94(16) . . ?
C1 C2 C3 121.75(16) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
N1 C3 C2 121.28(16) . . ?
N1 C3 C4 121.67(16) . . ?
C2 C3 C4 117.04(16) . . ?
C5 C4 C3 120.63(17) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 123.46(17) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 115.16(15) . . ?
C5 C6 C19 125.47(16) . . ?
C1 C6 C19 119.36(15) . . ?
C1 O1 C7 117.60(13) . . ?
O1 C7 C8 109.21(14) . . ?
O1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 C9 110.19(15) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 114.95(16) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 112.70(15) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 115.34(16) . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C11 112.34(17) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 114.49(19) . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 N1 C17 121.24(15) . . ?
C3 N1 C15 121.36(15) . . ?
C17 N1 C15 116.73(14) . . ?
N1 C15 C16 114.28(16) . . ?
N1 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 114.64(16) . . ?
N1 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
N1 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C6 131.49(17) . . ?
C20 C19 H19 114.3 . . ?
C6 C19 H19 114.3 . . ?
C19 C20 C21 122.95(16) . . ?
C19 C20 C22 123.95(16) . . ?
C21 C20 C22 113.03(15) . . ?
N2 C21 C20 179.0(2) . . ?
N3 C22 C20 123.01(16) . . ?
N3 C22 S1 115.30(13) . . ?
C20 C22 S1 121.68(13) . . ?
C22 N3 C23 110.84(15) . . ?
C24 S1 C22 89.12(8) . . ?
N3 C23 C24 115.64(16) . . ?
N3 C23 C28 125.26(16) . . ?
C24 C23 C28 119.10(17) . . ?
C25 C24 C23 121.10(17) . . ?
C25 C24 S1 129.80(15) . . ?
C23 C24 S1 109.09(13) . . ?
C26 C25 C24 118.65(18) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 120.71(18) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 121.17(18) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C23 119.27(17) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?

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
O1 C1 C2 C3 178.47(16) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C1 C2 C3 N1 -179.42(17) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
N1 C3 C4 C5 179.69(18) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C4 C5 C6 C19 -178.48(19) . . . . ?
O1 C1 C6 C5 -179.57(16) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
O1 C1 C6 C19 -0.1(2) . . . . ?
C2 C1 C6 C19 178.79(17) . . . . ?
C2 C1 O1 C7 0.0(2) . . . . ?
C6 C1 O1 C7 178.87(15) . . . . ?
C1 O1 C7 C8 -172.94(15) . . . . ?
O1 C7 C8 C9 172.32(15) . . . . ?
C7 C8 C9 C10 -176.08(17) . . . . ?
C8 C9 C10 C11 177.75(17) . . . . ?
C9 C10 C11 C12 175.79(17) . . . . ?
C10 C11 C12 C13 -179.58(17) . . . . ?
C11 C12 C13 C14 177.1(2) . . . . ?
C2 C3 N1 C17 3.4(3) . . . . ?
C4 C3 N1 C17 -177.22(17) . . . . ?
C2 C3 N1 C15 173.67(16) . . . . ?
C4 C3 N1 C15 -6.9(3) . . . . ?
C3 N1 C15 C16 -80.9(2) . . . . ?
C17 N1 C15 C16 89.8(2) . . . . ?
C3 N1 C17 C18 78.4(2) . . . . ?
C15 N1 C17 C18 -92.3(2) . . . . ?
C5 C6 C19 C20 -4.7(3) . . . . ?
C1 C6 C19 C20 175.94(18) . . . . ?
C6 C19 C20 C21 -1.9(3) . . . . ?
C6 C19 C20 C22 -178.69(18) . . . . ?
C19 C20 C22 N3 174.47(17) . . . . ?
C21 C20 C22 N3 -2.6(2) . . . . ?
C19 C20 C22 S1 -4.9(3) . . . . ?
C21 C20 C22 S1 178.01(13) . . . . ?
C20 C22 N3 C23 -178.49(16) . . . . ?
S1 C22 N3 C23 0.92(19) . . . . ?
N3 C22 S1 C24 -0.60(14) . . . . ?
C20 C22 S1 C24 178.82(15) . . . . ?
C22 N3 C23 C24 -0.9(2) . . . . ?
C22 N3 C23 C28 178.68(17) . . . . ?
N3 C23 C24 C25 -179.63(17) . . . . ?
C28 C23 C24 C25 0.8(3) . . . . ?
N3 C23 C24 S1 0.4(2) . . . . ?
C28 C23 C24 S1 -179.16(14) . . . . ?
C22 S1 C24 C25 -179.9(2) . . . . ?
C22 S1 C24 C23 0.08(14) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
S1 C24 C25 C26 179.12(15) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C23 -0.5(3) . . . . ?
N3 C23 C28 C27 -179.68(18) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_C6
_database_code_depnum_ccdc_archive 'CCDC 2365436'
loop_
_audit_author_name
_audit_author_address
'Ha Jin Lee'
;Korea Basis Science Institute Western Seoul Center
South Korea
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H31 N3 O S'
_chemical_formula_sum            'C26 H31 N3 O S'
_chemical_formula_weight         433.60

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'
O O 0.0106 0.0060 '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           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                   13.0387(9)
_cell_length_b                   8.5716(6)
_cell_length_c                   21.3730(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.3100(10)
_cell_angle_gamma                90
_cell_volume                     2369.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    177(2)
_cell_measurement_reflns_used    6556
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.20

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.159
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      177(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16936
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.921
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_full        25.242
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5877
_reflns_number_gt                3660
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0683P)²+2.4540P] 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_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5877
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.2077
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT230_C6                  
;
PROBLEM: Hirshfeld Test Diff for    N1       --C9       .       12.5 s.u.  
RESPONSE: Data were not of the highest quality.
;
# end Validation Reply Form

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 0.5769(2) 0.8604(3) 0.90160(12) 0.0320(6) Uani 1 1 d . . . . .
C2 C 0.6348(2) 0.8896(3) 0.85357(13) 0.0325(6) Uani 1 1 d . . . . .
H2 H 0.7022 0.8464 0.8556 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5964(2) 0.9826(3) 0.80096(12) 0.0312(6) Uani 1 1 d . . . . .
C4 C 0.4942(2) 1.0411(3) 0.80012(14) 0.0371(6) Uani 1 1 d . . . . .
H4 H 0.4650 1.1035 0.7656 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4375(2) 1.0095(3) 0.84773(13) 0.0348(6) Uani 1 1 d . . . . .
H5 H 0.3696 1.0513 0.8452 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4743(2) 0.9178(3) 0.90074(13) 0.0323(6) Uani 1 1 d . . . . .
C7 C 0.4171(2) 0.8783(3) 0.95106(13) 0.0328(6) Uani 1 1 d . . . . .
H7 H 0.4567 0.8277 0.9855 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3159(2) 0.8999(3) 0.95882(13) 0.0345(6) Uani 1 1 d . . . . .
C9 C 0.2731(2) 0.8499(3) 1.01549(13) 0.0352(6) Uani 1 1 d . . . . .
N1 N 0.1773(2) 0.8879(3) 1.02576(12) 0.0443(6) Uani 1 1 d . . . . .
S1 S 0.34457(6) 0.73394(9) 1.07218(4) 0.0417(2) Uani 1 1 d . . . . .
C10 C 0.2394(2) 0.7336(3) 1.11451(14) 0.0392(7) Uani 1 1 d . . . . .
C11 C 0.2303(3) 0.6603(4) 1.17193(15) 0.0516(9) Uani 1 1 d . . . . .
H11 H 0.2856 0.6014 1.1935 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1368(4) 0.6772(5) 1.19605(17) 0.0622(11) Uani 1 1 d . . . . .
H12 H 0.1276 0.6282 1.2348 0.075 Uiso 1 1 calc R U . . .
C13 C 0.0566(3) 0.7644(5) 1.16456(19) 0.0620(11) Uani 1 1 d . . . . .
H13 H -0.0061 0.7744 1.1825 0.074 Uiso 1 1 calc R U . . .
C14 C 0.0655(3) 0.8362(5) 1.10842(18) 0.0545(9) Uani 1 1 d . . . . .
H14 H 0.0097 0.8950 1.0873 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1586(2) 0.8211(4) 1.08280(15) 0.0422(7) Uani 1 1 d . . . . .
O1 O 0.61197(15) 0.7728(2) 0.95347(9) 0.0356(5) Uani 1 1 d . . . . .
C16 C 0.7145(2) 0.7103(3) 0.95869(13) 0.0344(6) Uani 1 1 d . . . . .
H16A H 0.7653 0.7957 0.9574 0.041 Uiso 1 1 calc R U . . .
H16B H 0.7210 0.6386 0.9231 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7350(2) 0.6235(3) 1.02046(12) 0.0357(6) Uani 1 1 d . . . . .
H17A H 0.6818 0.5418 1.0221 0.043 Uiso 1 1 calc R U . . .
H17B H 0.7301 0.6969 1.0557 0.043 Uiso 1 1 calc R U . . .
C18 C 0.8410(2) 0.5488(4) 1.02830(13) 0.0360(6) Uani 1 1 d . . . . .
H18A H 0.8935 0.6314 1.0260 0.043 Uiso 1 1 calc R U . . .
H18B H 0.8452 0.4765 0.9926 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8678(2) 0.4594(4) 1.08955(13) 0.0376(7) Uani 1 1 d . . . . .
H19A H 0.8693 0.5327 1.1254 0.045 Uiso 1 1 calc R U . . .
H19B H 0.8131 0.3812 1.0936 0.045 Uiso 1 1 calc R U . . .
C20 C 0.9713(3) 0.3771(4) 1.09302(15) 0.0473(8) Uani 1 1 d . . . . .
H20A H 1.0252 0.4550 1.0869 0.057 Uiso 1 1 calc R U . . .
H20B H 0.9685 0.3009 1.0580 0.057 Uiso 1 1 calc R U . . .
C21 C 1.0025(3) 0.2920(5) 1.15514(18) 0.0644(11) Uani 1 1 d . . . . .
H21A H 1.0083 0.3672 1.1900 0.097 Uiso 1 1 calc R U . . .
H21B H 1.0693 0.2405 1.1540 0.097 Uiso 1 1 calc R U . . .
H21C H 0.9500 0.2137 1.1614 0.097 Uiso 1 1 calc R U . . .
N2 N 0.65487(18) 1.0170(3) 0.75498(11) 0.0347(5) Uani 1 1 d . . . . .
C22 C 0.6119(2) 1.1012(4) 0.69787(13) 0.0395(7) Uani 1 1 d . . . . .
H22A H 0.6695 1.1443 0.6772 0.047 Uiso 1 1 calc R U . . .
H22B H 0.5702 1.1901 0.7101 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5448(3) 1.0001(4) 0.65084(16) 0.0522(9) Uani 1 1 d . . . . .
H23A H 0.5859 0.9131 0.6377 0.078 Uiso 1 1 calc R U . . .
H23B H 0.5186 1.0627 0.6139 0.078 Uiso 1 1 calc R U . . .
H23C H 0.4865 0.9591 0.6706 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7599(2) 0.9560(4) 0.75601(13) 0.0374(7) Uani 1 1 d . . . . .
H24A H 0.7950 0.9593 0.7999 0.045 Uiso 1 1 calc R U . . .
H24B H 0.7987 1.0247 0.7302 0.045 Uiso 1 1 calc R U . . .
C25 C 0.7637(3) 0.7909(4) 0.73157(15) 0.0460(8) Uani 1 1 d . . . . .
H25A H 0.7252 0.7219 0.7568 0.069 Uiso 1 1 calc R U . . .
H25B H 0.8357 0.7562 0.7347 0.069 Uiso 1 1 calc R U . . .
H25C H 0.7325 0.7875 0.6874 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2411(2) 0.9714(4) 0.91186(16) 0.0425(7) Uani 1 1 d . . . . .
N3 N 0.1815(2) 1.0251(4) 0.87470(16) 0.0625(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
C1 O1 1.369(3) . ?
C1 C2 1.372(4) . ?
C1 C6 1.423(4) . ?
C2 C3 1.417(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.350(3) . ?
C3 C4 1.422(4) . ?
C4 C5 1.359(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.426(4) . ?
C7 C8 1.363(4) . ?
C7 H7 0.9500 . ?
C8 C26 1.444(4) . ?
C8 C9 1.461(4) . ?
C9 N1 1.335(4) . ?
C9 S1 1.743(3) . ?
N1 C15 1.396(4) . ?
S1 C10 1.736(3) . ?
C10 C15 1.397(5) . ?
C10 C11 1.397(4) . ?
C11 C12 1.391(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(4) . ?
C14 H14 0.9500 . ?
O1 C16 1.431(3) . ?
C16 C17 1.509(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.512(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N2 C24 1.464(4) . ?
N2 C22 1.467(3) . ?
C22 C23 1.518(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.511(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N3 1.136(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
O1 C1 C2 123.2(2) . . ?
O1 C1 C6 114.6(2) . . ?
C2 C1 C6 122.2(2) . . ?
C1 C2 C3 121.6(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
N2 C3 C2 121.7(2) . . ?
N2 C3 C4 121.9(2) . . ?
C2 C3 C4 116.4(2) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 123.4(3) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 115.2(2) . . ?
C5 C6 C7 125.5(3) . . ?
C1 C6 C7 119.3(2) . . ?
C8 C7 C6 131.9(3) . . ?
C8 C7 H7 114.1 . . ?
C6 C7 H7 114.1 . . ?
C7 C8 C26 123.5(3) . . ?
C7 C8 C9 122.6(3) . . ?
C26 C8 C9 113.9(3) . . ?
N1 C9 C8 121.9(3) . . ?
N1 C9 S1 117.0(2) . . ?
C8 C9 S1 121.1(2) . . ?
C9 N1 C15 108.3(3) . . ?
C10 S1 C9 88.58(15) . . ?
C15 C10 C11 121.6(3) . . ?
C15 C10 S1 110.1(2) . . ?
C11 C10 S1 128.3(3) . . ?
C12 C11 C10 117.1(4) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 118.4(4) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
N1 C15 C10 116.1(3) . . ?
N1 C15 C14 124.1(3) . . ?
C10 C15 C14 119.9(3) . . ?
C1 O1 C16 118.8(2) . . ?
O1 C16 C17 108.2(2) . . ?
O1 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
O1 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C16 C17 C18 111.3(2) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 114.6(2) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 112.5(2) . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C21 113.7(3) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 N2 C24 121.7(2) . . ?
C3 N2 C22 121.5(2) . . ?
C24 N2 C22 116.5(2) . . ?
N2 C22 C23 113.4(3) . . ?
N2 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
N2 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 113.6(3) . . ?
N2 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
N2 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C8 178.8(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
O1 C1 C2 C3 -179.2(2) . . . . ?
C6 C1 C2 C3 1.8(4) . . . . ?
C1 C2 C3 N2 177.1(3) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
N2 C3 C4 C5 -177.9(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C7 -178.4(3) . . . . ?
O1 C1 C6 C5 179.5(2) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
O1 C1 C6 C7 -1.5(4) . . . . ?
C2 C1 C6 C7 177.7(3) . . . . ?
C5 C6 C7 C8 8.0(5) . . . . ?
C1 C6 C7 C8 -170.9(3) . . . . ?
C6 C7 C8 C26 1.3(5) . . . . ?
C6 C7 C8 C9 -179.6(3) . . . . ?
C7 C8 C9 N1 171.9(3) . . . . ?
C26 C8 C9 N1 -9.0(4) . . . . ?
C7 C8 C9 S1 -9.4(4) . . . . ?
C26 C8 C9 S1 169.7(2) . . . . ?
C8 C9 N1 C15 178.9(3) . . . . ?
S1 C9 N1 C15 0.2(3) . . . . ?
N1 C9 S1 C10 -0.1(2) . . . . ?
C8 C9 S1 C10 -178.8(2) . . . . ?
C9 S1 C10 C15 -0.1(2) . . . . ?
C9 S1 C10 C11 179.9(3) . . . . ?
C15 C10 C11 C12 0.5(5) . . . . ?
S1 C10 C11 C12 -179.6(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C9 N1 C15 C10 -0.3(4) . . . . ?
C9 N1 C15 C14 -179.7(3) . . . . ?
C11 C10 C15 N1 -179.7(3) . . . . ?
S1 C10 C15 N1 0.3(3) . . . . ?
C11 C10 C15 C14 -0.3(5) . . . . ?
S1 C10 C15 C14 179.7(2) . . . . ?
C13 C14 C15 N1 179.6(3) . . . . ?
C13 C14 C15 C10 0.3(5) . . . . ?
C2 C1 O1 C16 1.1(4) . . . . ?
C6 C1 O1 C16 -179.8(2) . . . . ?
C1 O1 C16 C17 178.3(2) . . . . ?
O1 C16 C17 C18 177.9(2) . . . . ?
C16 C17 C18 C19 179.8(2) . . . . ?
C17 C18 C19 C20 175.9(3) . . . . ?
C18 C19 C20 C21 177.5(3) . . . . ?
C2 C3 N2 C24 1.9(4) . . . . ?
C4 C3 N2 C24 -179.8(3) . . . . ?
C2 C3 N2 C22 174.4(3) . . . . ?
C4 C3 N2 C22 -7.3(4) . . . . ?
C3 N2 C22 C23 -76.6(4) . . . . ?
C24 N2 C22 C23 96.2(3) . . . . ?
C3 N2 C24 C25 81.4(3) . . . . ?
C22 N2 C24 C25 -91.4(3) . . . . ?

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_CV16_a
_database_code_depnum_ccdc_archive 'CCDC 2387989'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Korea Basic Science Institute (KBSI) Western Seoul Center
South Korea
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2024-10-22 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         'C36 H51 N3 O S'
_chemical_formula_sum            'C36 H51 N3 O S'
_chemical_formula_weight         573.85

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'
O O 0.0106 0.0060 '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      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                   11.183(2)
_cell_length_b                   11.367(2)
_cell_length_c                   14.014(3)
_cell_angle_alpha                95.218(6)
_cell_angle_beta                 102.384(6)
_cell_angle_gamma                102.120(5)
_cell_volume                     1683.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8462
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.38

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    0.127
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(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            63050
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8319
_reflns_number_gt                4078
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.1141P)²+1.3137P] 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         8319
_refine_ls_number_parameters     374
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2917
_refine_ls_wR_factor_gt          0.2330
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.065
_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
S1A S -0.13766(13) 0.15025(12) 0.87538(10) 0.0682(6) Uani 0.593(5) 1 d . . P A
1
N1A N -0.3454(2) 0.01616(17) 0.94724(15) 0.0976(10) Uani 0.593(5) 1 d . . P A 1
S1B S -0.3454(2) 0.01616(17) 0.94724(15) 0.0976(10) Uani 0.407(5) 1 d . . P A 2
N1B N -0.13766(13) 0.15025(12) 0.87538(10) 0.0682(6) Uani 0.407(5) 1 d . . P A
2
O1 O 0.1490(2) -0.04646(19) 0.79848(18) 0.0596(6) Uani 1 1 d . . . . .
N2 N -0.3015(4) -0.2786(4) 0.9535(4) 0.1237(18) Uani 1 1 d . . . . .
N3 N 0.2188(3) -0.4482(3) 0.8246(2) 0.0668(8) Uani 1 1 d . . . . .
C1 C -0.2462(3) 0.2170(3) 0.9025(3) 0.0613(9) Uani 1 1 d . . . . .
C2 C -0.2502(5) 0.3446(4) 0.8943(3) 0.1003(16) Uani 1 1 d . U . . .
H2 H -0.190925 0.399020 0.871141 0.120 Uiso 1 1 calc R U . . .
C3 C -0.3589(5) 0.3775(4) 0.9269(4) 0.0930(14) Uani 1 1 d . U . . .
H3 H -0.370173 0.456990 0.925281 0.112 Uiso 1 1 calc R U . . .
C4 C -0.4408(5) 0.2954(6) 0.9585(4) 0.1070(16) Uani 1 1 d . U . . .
H4 H -0.508231 0.320508 0.977468 0.128 Uiso 1 1 calc R U . . .
C5 C -0.4343(5) 0.1905(6) 0.9645(4) 0.0978(15) Uani 1 1 d . U . . .
H5 H -0.495279 0.138400 0.987799 0.117 Uiso 1 1 calc R U . . .
C6 C -0.3392(3) 0.1483(3) 0.9378(2) 0.0612(9) Uani 1 1 d . . . . .
C7 C -0.2159(3) 0.0190(3) 0.9089(2) 0.0551(8) Uani 1 1 d . . . . .
C8 C -0.1675(3) -0.0914(3) 0.9024(2) 0.0554(8) Uani 1 1 d . . . . .
C9 C -0.2419(4) -0.1950(4) 0.9310(3) 0.0784(12) Uani 1 1 d . . . . .
C10 C -0.0608(3) -0.0933(3) 0.8696(2) 0.0529(8) Uani 1 1 d . . . . .
H10 H -0.023009 -0.018927 0.852339 0.063 Uiso 1 1 calc R U . . .
C11 C 0.0035(3) -0.1876(3) 0.8568(2) 0.0528(8) Uani 1 1 d . . . . .
C12 C 0.1152(3) -0.1616(3) 0.8211(2) 0.0523(8) Uani 1 1 d . . . . .
C13 C 0.1839(3) -0.2474(3) 0.8093(3) 0.0557(8) Uani 1 1 d . . . . .
H13 H 0.256550 -0.226556 0.785095 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1474(3) -0.3654(3) 0.8330(2) 0.0559(8) Uani 1 1 d . . . . .
C15 C 0.0359(3) -0.3926(3) 0.8670(3) 0.0624(9) Uani 1 1 d . . . . .
H15 H 0.007631 -0.471013 0.882078 0.075 Uiso 1 1 calc R U . . .
C16 C -0.0313(3) -0.3076(3) 0.8784(3) 0.0620(9) Uani 1 1 d . . . . .
H16 H -0.104490 -0.329705 0.901684 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1804(4) -0.5719(3) 0.8468(3) 0.0771(11) Uani 1 1 d . . . . .
H17A H 0.144885 -0.568802 0.904883 0.093 Uiso 1 1 calc R U . . .
H17B H 0.254953 -0.605351 0.863260 0.093 Uiso 1 1 calc R U . . .
C18 C 0.0845(4) -0.6556(4) 0.7625(3) 0.0863(13) Uani 1 1 d . . . . .
H18A H 0.062658 -0.735945 0.781340 0.129 Uiso 1 1 calc R U . . .
H18B H 0.119623 -0.660663 0.705095 0.129 Uiso 1 1 calc R U . . .
H18C H 0.009500 -0.624137 0.746763 0.129 Uiso 1 1 calc R U . . .
C19 C 0.3360(4) -0.4185(4) 0.7892(3) 0.0783(11) Uani 1 1 d . . . . .
H19A H 0.381717 -0.334888 0.817224 0.094 Uiso 1 1 calc R U . . .
H19B H 0.389870 -0.472608 0.813148 0.094 Uiso 1 1 calc R U . . .
C20 C 0.3117(5) -0.4306(4) 0.6806(3) 0.0885(13) Uani 1 1 d . . . . .
H20A H 0.390385 -0.403621 0.661665 0.133 Uiso 1 1 calc R U . . .
H20B H 0.254162 -0.381096 0.656128 0.133 Uiso 1 1 calc R U . . .
H20C H 0.274586 -0.515015 0.652739 0.133 Uiso 1 1 calc R U . . .
C21 C 0.2620(3) -0.0146(3) 0.7643(3) 0.0555(8) Uani 1 1 d . . . . .
H21A H 0.256025 -0.070179 0.704844 0.067 Uiso 1 1 calc R U . . .
H21B H 0.334501 -0.021541 0.815132 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2793(3) 0.1139(3) 0.7416(3) 0.0570(8) Uani 1 1 d . . . . .
H22A H 0.289990 0.169874 0.801877 0.068 Uiso 1 1 calc R U . . .
H22B H 0.204617 0.121858 0.693566 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3956(3) 0.1462(3) 0.6995(3) 0.0558(8) Uani 1 1 d . . . . .
H23A H 0.468041 0.131565 0.746149 0.067 Uiso 1 1 calc R U . . .
H23B H 0.381856 0.091418 0.637912 0.067 Uiso 1 1 calc R U . . .
C24 C 0.4284(3) 0.2775(3) 0.6785(3) 0.0581(8) Uani 1 1 d . . . . .
H24A H 0.436862 0.333095 0.738561 0.070 Uiso 1 1 calc R U . . .
H24B H 0.359691 0.290987 0.627448 0.070 Uiso 1 1 calc R U . . .
C25 C 0.5515(3) 0.3056(3) 0.6442(3) 0.0604(9) Uani 1 1 d . . . . .
H25A H 0.616688 0.280160 0.690848 0.072 Uiso 1 1 calc R U . . .
H25B H 0.538544 0.256896 0.579778 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5997(3) 0.4392(3) 0.6352(3) 0.0625(9) Uani 1 1 d . . . . .
H26A H 0.538559 0.463005 0.583820 0.075 Uiso 1 1 calc R U . . .
H26B H 0.605859 0.489058 0.697740 0.075 Uiso 1 1 calc R U . . .
C27 C 0.7274(3) 0.4651(3) 0.6101(3) 0.0643(9) Uani 1 1 d . . . . .
H27A H 0.788858 0.444886 0.663402 0.077 Uiso 1 1 calc R U . . .
H27B H 0.721875 0.411337 0.549783 0.077 Uiso 1 1 calc R U . . .
C28 C 0.7761(3) 0.5955(3) 0.5950(3) 0.0627(9) Uani 1 1 d . . . . .
H28A H 0.782605 0.649319 0.655583 0.075 Uiso 1 1 calc R U . . .
H28B H 0.714349 0.616097 0.542147 0.075 Uiso 1 1 calc R U . . .
C29 C 0.9035(3) 0.6201(3) 0.5689(3) 0.0625(9) Uani 1 1 d . . . . .
H29A H 0.967110 0.609185 0.625320 0.075 Uiso 1 1 calc R U . . .
H29B H 0.899911 0.559413 0.513368 0.075 Uiso 1 1 calc R U . . .
C30 C 0.9452(3) 0.7451(3) 0.5418(3) 0.0608(9) Uani 1 1 d . . . . .
H30A H 0.954544 0.805781 0.598908 0.073 Uiso 1 1 calc R U . . .
H30B H 0.879047 0.758248 0.488289 0.073 Uiso 1 1 calc R U . . .
C31 C 1.0686(3) 0.7657(3) 0.5093(3) 0.0588(8) Uani 1 1 d . . . . .
H31A H 1.136134 0.760179 0.564989 0.071 Uiso 1 1 calc R U . . .
H31B H 1.061899 0.700259 0.456414 0.071 Uiso 1 1 calc R U . . .
C32 C 1.1055(3) 0.8868(3) 0.4727(3) 0.0599(9) Uani 1 1 d . . . . .
H32A H 1.116372 0.952471 0.526551 0.072 Uiso 1 1 calc R U . . .
H32B H 1.036419 0.894186 0.418951 0.072 Uiso 1 1 calc R U . . .
C33 C 1.2261(3) 0.9035(3) 0.4360(3) 0.0600(9) Uani 1 1 d . . . . .
H33A H 1.294444 0.893657 0.489290 0.072 Uiso 1 1 calc R U . . .
H33B H 1.214198 0.838934 0.381121 0.072 Uiso 1 1 calc R U . . .
C34 C 1.2663(3) 1.0258(3) 0.4017(3) 0.0607(9) Uani 1 1 d . . . . .
H34A H 1.197944 1.036559 0.348814 0.073 Uiso 1 1 calc R U . . .
H34B H 1.280190 1.090728 0.456716 0.073 Uiso 1 1 calc R U . . .
C35 C 1.3857(4) 1.0378(3) 0.3642(3) 0.0712(10) Uani 1 1 d . . . . .
H35A H 1.452098 1.021250 0.415661 0.085 Uiso 1 1 calc R U . . .
H35B H 1.369668 0.975719 0.306682 0.085 Uiso 1 1 calc R U . . .
C36 C 1.4330(4) 1.1611(4) 0.3354(3) 0.0880(13) Uani 1 1 d . . . . .
H36A H 1.507497 1.160947 0.310554 0.132 Uiso 1 1 calc R U . . .
H36B H 1.453871 1.222856 0.392790 0.132 Uiso 1 1 calc R U . . .
H36C H 1.367961 1.178610 0.284578 0.132 Uiso 1 1 calc R U . . .


_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
S1A C1 1.650(4) . ?
S1A C7 1.723(4) . ?
N1A C6 1.508(4) . ?
N1A C7 1.644(4) . ?
S1B C6 1.508(4) . ?
S1B C7 1.644(4) . ?
N1B C1 1.650(4) . ?
N1B C7 1.723(4) . ?
O1 C12 1.370(4) . ?
O1 C21 1.434(4) . ?
N2 C9 1.152(5) . ?
N3 C14 1.369(4) . ?
N3 C17 1.463(4) . ?
N3 C19 1.483(5) . ?
C1 C6 1.373(5) . ?
C1 C2 1.474(6) . ?
C2 C3 1.492(7) . ?
C2 H2 0.9400 . ?
C3 C4 1.340(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.219(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.362(6) . ?
C5 H5 0.9400 . ?
C7 C8 1.471(5) . ?
C8 C10 1.370(4) . ?
C8 C9 1.434(5) . ?
C10 C11 1.429(5) . ?
C10 H10 0.9400 . ?
C11 C16 1.416(4) . ?
C11 C12 1.428(4) . ?
C12 C13 1.380(4) . ?
C13 C14 1.409(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.413(5) . ?
C15 C16 1.361(5) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 C18 1.509(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.476(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.505(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.531(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.530(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C25 1.536(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.528(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.519(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.518(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.522(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.509(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.523(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C32 1.519(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.526(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.523(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.522(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.513(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?

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
C1 S1A C7 88.36(18) . . ?
C6 N1A C7 92.6(2) . . ?
C6 S1B C7 92.6(2) . . ?
C1 N1B C7 88.36(18) . . ?
C12 O1 C21 117.9(2) . . ?
C14 N3 C17 121.3(3) . . ?
C14 N3 C19 121.7(3) . . ?
C17 N3 C19 116.9(3) . . ?
C6 C1 C2 117.3(4) . . ?
C6 C1 S1A 117.0(3) . . ?
C2 C1 S1A 125.7(3) . . ?
C6 C1 N1B 117.0(3) . . ?
C2 C1 N1B 125.7(3) . . ?
C1 C2 C3 112.3(4) . . ?
C1 C2 H2 123.8 . . ?
C3 C2 H2 123.8 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 124.8(6) . . ?
C5 C4 H4 117.6 . . ?
C3 C4 H4 117.6 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 124.1(4) . . ?
C5 C6 N1A 114.3(4) . . ?
C1 C6 N1A 121.6(3) . . ?
C5 C6 S1B 114.3(4) . . ?
C1 C6 S1B 121.6(3) . . ?
C8 C7 S1B 119.8(3) . . ?
C8 C7 N1A 119.8(3) . . ?
C8 C7 S1A 119.9(2) . . ?
N1A C7 S1A 120.3(2) . . ?
C8 C7 N1B 119.9(2) . . ?
S1B C7 N1B 120.3(2) . . ?
C10 C8 C9 123.8(3) . . ?
C10 C8 C7 121.6(3) . . ?
C9 C8 C7 114.6(3) . . ?
N2 C9 C8 179.6(5) . . ?
C8 C10 C11 131.9(3) . . ?
C8 C10 H10 114.1 . . ?
C11 C10 H10 114.1 . . ?
C16 C11 C12 114.9(3) . . ?
C16 C11 C10 126.1(3) . . ?
C12 C11 C10 119.0(3) . . ?
O1 C12 C13 122.3(3) . . ?
O1 C12 C11 115.5(3) . . ?
C13 C12 C11 122.1(3) . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
N3 C14 C13 120.9(3) . . ?
N3 C14 C15 122.2(3) . . ?
C13 C14 C15 116.9(3) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 123.3(3) . . ?
C15 C16 H16 118.3 . . ?
C11 C16 H16 118.3 . . ?
N3 C17 C18 113.2(3) . . ?
N3 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
N3 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 112.8(4) . . ?
C20 C19 H19A 109.0 . . ?
N3 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
N3 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 109.1(3) . . ?
O1 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
O1 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C21 C22 C23 109.4(3) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 114.7(3) . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C25 111.6(3) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 114.5(3) . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C24 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C27 C26 C25 112.9(3) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 114.8(3) . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29 114.4(3) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 114.7(3) . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 114.1(3) . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 114.7(3) . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 C33 114.0(3) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 114.6(3) . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C33 112.9(3) . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 114.3(3) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.052


_vrf_PLAT230_CV16_a              
;
RESPONSE: Crystals diffracted extremely weakly. This is likely related to the weak diffraction of the crystal. 
This ALERT caused by the vibration of benzene molecule. Additionally, we cannot find disordered part.
;
####################################################################### 
# 
# 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_C4
_database_code_depnum_ccdc_archive 'CCDC 2365435'
loop_
_audit_author_name
_audit_author_address
'Ha Jin Lee'
;Korea Basis Science Institute Western Seoul Center
South Korea
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H108 N12 O4 S4'
_chemical_formula_weight         1622.18

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'
O O 0.0106 0.0060 '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      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                   11.6543(8)
_cell_length_b                   15.9640(12)
_cell_length_c                   25.0748(18)
_cell_angle_alpha                89.720(2)
_cell_angle_beta                 84.649(2)
_cell_angle_gamma                69.471(2)
_cell_volume                     4347.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    186(2)
_cell_measurement_reflns_used    6536
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.81

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.169
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      186(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27126
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.816
_diffrn_reflns_theta_max         26.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             16973
_reflns_number_gt                7943
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0904P)²+0.1603P] 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_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16973
_refine_ls_number_parameters     1057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2399
_refine_ls_wR_factor_gt          0.1884
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT230_C4                  
;
PROBLEM: Hirshfeld Test Diff for    N5       --C44      .        7.4 s.u.  
RESPONSE: Data were not of the highest quality.
;
_vrf_PLAT413_C4                  
;
PROBLEM: Short Inter XH3 .. XHn     H2       ..H23A     .       1.93 Ang.  
RESPONSE: Data were not of the highest quality.
;
# end Validation Reply Form

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 0.2909(4) 0.1164(3) 0.98208(18) 0.0409(11) Uani 1 1 d . . . . .
C2 C 0.2049(4) 0.1087(3) 0.95042(18) 0.0457(12) Uani 1 1 d . . . . .
H2 H 0.2305 0.0847 0.9149 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0802(4) 0.1354(3) 0.96957(18) 0.0490(12) Uani 1 1 d . . . . .
C4 C 0.0473(4) 0.1668(3) 1.02325(18) 0.0512(13) Uani 1 1 d . . . . .
H4 H -0.0366 0.1858 1.0374 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1351(5) 0.1701(3) 1.05537(18) 0.0510(13) Uani 1 1 d . . . . .
H5 H 0.1104 0.1900 1.0917 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2595(4) 0.1453(3) 1.03648(18) 0.0460(12) Uani 1 1 d . . . . .
C7 C 0.3547(4) 0.1527(3) 1.06663(17) 0.0429(11) Uani 1 1 d . . . . .
H7 H 0.4292 0.1473 1.0456 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3568(4) 0.1662(3) 1.12021(18) 0.0459(12) Uani 1 1 d . . . . .
N1 N 0.4749(3) 0.1781(2) 1.19415(15) 0.0464(10) Uani 1 1 d . . . . .
S1 S 0.58394(13) 0.18605(11) 1.09935(5) 0.0640(4) Uani 1 1 d . . . . .
C9 C 0.4635(4) 0.1752(3) 1.14217(17) 0.0450(12) Uani 1 1 d . . . . .
C10 C 0.5865(4) 0.1877(3) 1.20120(19) 0.0475(12) Uani 1 1 d . . . . .
C11 C 0.6589(5) 0.1926(3) 1.15425(19) 0.0516(13) Uani 1 1 d . . . . .
C12 C 0.7736(5) 0.2003(4) 1.1567(2) 0.0686(16) Uani 1 1 d . . . . .
H12 H 0.8231 0.2032 1.1249 0.082 Uiso 1 1 calc R U . . .
C13 C 0.8140(5) 0.2036(3) 1.2068(2) 0.0628(15) Uani 1 1 d . . . . .
H13 H 0.8924 0.2083 1.2093 0.075 Uiso 1 1 calc R U . . .
C14 C 0.7417(5) 0.2002(3) 1.2527(2) 0.0585(14) Uani 1 1 d . . . . .
H14 H 0.7709 0.2035 1.2865 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6288(5) 0.1922(3) 1.2511(2) 0.0576(14) Uani 1 1 d . . . . .
H15 H 0.5803 0.1896 1.2833 0.069 Uiso 1 1 calc R U . . .
O1 O 0.4115(3) 0.0958(2) 0.96381(11) 0.0488(8) Uani 1 1 d . . . . .
C16 C 0.4468(4) 0.0838(3) 0.90726(16) 0.0439(11) Uani 1 1 d . . . . .
H16A H 0.3882 0.1317 0.8878 0.053 Uiso 1 1 calc R U . . .
H16B H 0.4460 0.0254 0.8946 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5735(4) 0.0873(3) 0.89699(17) 0.0456(12) Uani 1 1 d . . . . .
H17A H 0.6319 0.0372 0.9150 0.055 Uiso 1 1 calc R U . . .
H17B H 0.5746 0.1440 0.9124 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6144(4) 0.0812(4) 0.83741(18) 0.0547(13) Uani 1 1 d . . . . .
H18A H 0.6128 0.0244 0.8224 0.066 Uiso 1 1 calc R U . . .
H18B H 0.5547 0.1309 0.8196 0.066 Uiso 1 1 calc R U . . .
C19 C 0.7401(5) 0.0849(5) 0.8245(2) 0.096(2) Uani 1 1 d . . . . .
H19A H 0.7427 0.1410 0.8391 0.145 Uiso 1 1 calc R U . . .
H19B H 0.7597 0.0819 0.7856 0.145 Uiso 1 1 calc R U . . .
H19C H 0.8005 0.0342 0.8405 0.145 Uiso 1 1 calc R U . . .
N2 N -0.0056(4) 0.1314(3) 0.93796(17) 0.0674(14) Uani 1 1 d . . . . .
C20 C -0.1376(4) 0.1589(4) 0.9570(2) 0.0591(14) Uani 1 1 d . . . . .
H20A H -0.1865 0.1764 0.9259 0.071 Uiso 1 1 calc R U . . .
H20B H -0.1602 0.2120 0.9813 0.071 Uiso 1 1 calc R U . . .
C21 C -0.1700(5) 0.0869(4) 0.9858(2) 0.0694(16) Uani 1 1 d . . . . .
H21A H -0.1552 0.0362 0.9609 0.104 Uiso 1 1 calc R U . . .
H21B H -0.2570 0.1101 0.9997 0.104 Uiso 1 1 calc R U . . .
H21C H -0.1189 0.0671 1.0155 0.104 Uiso 1 1 calc R U . . .
C22 C 0.0281(7) 0.1180(5) 0.8651(5) 0.160(5) Uani 1 1 d . . . . .
H22A H -0.0445 0.1418 0.8445 0.192 Uiso 1 1 calc R U . . .
H22B H 0.0976 0.1356 0.8501 0.192 Uiso 1 1 calc R U . . .
C23 C 0.0568(8) 0.0356(8) 0.8769(3) 0.157(5) Uani 1 1 d . . . . .
H23A H 0.1262 0.0189 0.8989 0.235 Uiso 1 1 calc R U . . .
H23B H 0.0802 -0.0016 0.8440 0.235 Uiso 1 1 calc R U . . .
H23C H -0.0140 0.0265 0.8970 0.235 Uiso 1 1 calc R U . . .
C24 C 0.2575(5) 0.1678(4) 1.1594(2) 0.0558(14) Uani 1 1 d . . . . .
N3 N 0.1767(4) 0.1684(4) 1.18948(18) 0.0764(15) Uani 1 1 d . . . . .
C25 C 0.6991(4) 0.1085(3) 0.59461(18) 0.0429(11) Uani 1 1 d . . . . .
C26 C 0.7893(4) 0.1049(3) 0.62762(17) 0.0409(11) Uani 1 1 d . . . . .
H26 H 0.7770 0.0948 0.6647 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8985(4) 0.1160(3) 0.60684(18) 0.0478(12) Uani 1 1 d . . . . .
C28 C 0.9152(4) 0.1261(4) 0.55121(19) 0.0593(15) Uani 1 1 d . . . . .
H28 H 0.9898 0.1316 0.5358 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8267(4) 0.1283(3) 0.51927(19) 0.0534(13) Uani 1 1 d . . . . .
H29 H 0.8421 0.1349 0.4819 0.064 Uiso 1 1 calc R U . . .
C30 C 0.7131(4) 0.1213(3) 0.53863(17) 0.0418(11) Uani 1 1 d . . . . .
C31 C 0.6145(4) 0.1255(3) 0.50745(17) 0.0434(11) Uani 1 1 d . . . . .
H31 H 0.5485 0.1138 0.5272 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5968(4) 0.1431(3) 0.45505(18) 0.0420(11) Uani 1 1 d . . . . .
C33 C 0.4862(4) 0.1404(3) 0.43226(17) 0.0422(11) Uani 1 1 d . . . . .
N4 N 0.4625(3) 0.1620(2) 0.38311(14) 0.0439(9) Uani 1 1 d . . . . .
S2 S 0.37856(12) 0.10860(9) 0.47186(5) 0.0514(3) Uani 1 1 d . . . . .
C34 C 0.3497(4) 0.1544(3) 0.37426(18) 0.0441(11) Uani 1 1 d . . . . .
C35 C 0.2894(4) 0.1272(3) 0.41874(18) 0.0457(12) Uani 1 1 d . . . . .
C36 C 0.1758(4) 0.1195(3) 0.41581(19) 0.0526(13) Uani 1 1 d . . . . .
H36 H 0.1360 0.1007 0.4459 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1211(5) 0.1392(3) 0.3690(2) 0.0563(14) Uani 1 1 d . . . . .
H37 H 0.0419 0.1359 0.3667 0.068 Uiso 1 1 calc R U . . .
C38 C 0.1813(5) 0.1641(3) 0.3250(2) 0.0548(13) Uani 1 1 d . . . . .
H38 H 0.1429 0.1760 0.2926 0.066 Uiso 1 1 calc R U . . .
C39 C 0.2957(5) 0.1722(3) 0.32632(18) 0.0506(13) Uani 1 1 d . . . . .
H39 H 0.3357 0.1892 0.2956 0.061 Uiso 1 1 calc R U . . .
O2 O 0.5900(3) 0.1000(2) 0.61338(11) 0.0457(8) Uani 1 1 d . . . . .
C40 C 0.5699(4) 0.0820(3) 0.66893(17) 0.0434(11) Uani 1 1 d . . . . .
H40A H 0.5701 0.1325 0.6917 0.052 Uiso 1 1 calc R U . . .
H40B H 0.6362 0.0272 0.6785 0.052 Uiso 1 1 calc R U . . .
C41 C 0.4480(4) 0.0699(3) 0.67785(17) 0.0447(12) Uani 1 1 d . . . . .
H41A H 0.4491 0.0189 0.6553 0.054 Uiso 1 1 calc R U . . .
H41B H 0.3827 0.1243 0.6670 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4191(4) 0.0525(4) 0.7365(2) 0.0641(15) Uani 1 1 d . . . . .
H42A H 0.4805 -0.0050 0.7460 0.077 Uiso 1 1 calc R U . . .
H42B H 0.4276 0.1004 0.7590 0.077 Uiso 1 1 calc R U . . .
C43 C 0.2931(5) 0.0489(5) 0.7493(2) 0.085(2) Uani 1 1 d . . . . .
H43A H 0.2313 0.1076 0.7438 0.128 Uiso 1 1 calc R U . . .
H43B H 0.2833 0.0327 0.7868 0.128 Uiso 1 1 calc R U . . .
H43C H 0.2820 0.0040 0.7258 0.128 Uiso 1 1 calc R U . . .
N5 N 0.9850(3) 0.1172(3) 0.64021(16) 0.0590(12) Uani 1 1 d . . . . .
C44 C 1.0965(5) 0.1394(4) 0.6192(2) 0.0694(16) Uani 1 1 d . . . . .
H44A H 1.0738 0.1842 0.5909 0.083 Uiso 1 1 calc R U . . .
H44B H 1.1249 0.1659 0.6486 0.083 Uiso 1 1 calc R U . . .
C45 C 1.1946(5) 0.0603(4) 0.5976(2) 0.0849(19) Uani 1 1 d . . . . .
H45A H 1.2168 0.0159 0.6255 0.127 Uiso 1 1 calc R U . . .
H45B H 1.2665 0.0758 0.5848 0.127 Uiso 1 1 calc R U . . .
H45C H 1.1674 0.0352 0.5676 0.127 Uiso 1 1 calc R U . . .
C46 C 0.9707(4) 0.1009(3) 0.69711(18) 0.0495(12) Uani 1 1 d . . . . .
H46A H 0.8846 0.1347 0.7113 0.059 Uiso 1 1 calc R U . . .
H46B H 1.0245 0.1249 0.7157 0.059 Uiso 1 1 calc R U . . .
C47 C 1.0005(5) 0.0048(3) 0.71060(19) 0.0583(14) Uani 1 1 d . . . . .
H47A H 0.9407 -0.0177 0.6965 0.087 Uiso 1 1 calc R U . . .
H47B H 0.9967 -0.0008 0.7496 0.087 Uiso 1 1 calc R U . . .
H47C H 1.0835 -0.0303 0.6946 0.087 Uiso 1 1 calc R U . . .
C48 C 0.6824(5) 0.1668(3) 0.41809(19) 0.0481(12) Uani 1 1 d . . . . .
N6 N 0.7519(4) 0.1854(3) 0.38953(17) 0.0641(13) Uani 1 1 d . . . . .
C49 C 0.6870(4) 0.6424(3) 0.51904(18) 0.0435(11) Uani 1 1 d . . . . .
C50 C 0.7775(4) 0.6368(3) 0.55121(17) 0.0403(11) Uani 1 1 d . . . . .
H50 H 0.7686 0.6207 0.5875 0.048 Uiso 1 1 calc R U . . .
C51 C 0.8845(4) 0.6544(3) 0.53156(18) 0.0444(12) Uani 1 1 d . . . . .
C52 C 0.8928(4) 0.6773(3) 0.47729(18) 0.0499(13) Uani 1 1 d . . . . .
H52 H 0.9631 0.6897 0.4626 0.060 Uiso 1 1 calc R U . . .
C53 C 0.8029(4) 0.6820(3) 0.44558(19) 0.0501(13) Uani 1 1 d . . . . .
H53 H 0.8124 0.6980 0.4093 0.060 Uiso 1 1 calc R U . . .
C54 C 0.6958(4) 0.6643(3) 0.46385(17) 0.0434(11) Uani 1 1 d . . . . .
C55 C 0.5987(4) 0.6670(3) 0.43272(18) 0.0440(11) Uani 1 1 d . . . . .
H55 H 0.5288 0.6619 0.4533 0.053 Uiso 1 1 calc R U . . .
C56 C 0.5859(4) 0.6755(3) 0.37891(18) 0.0434(11) Uani 1 1 d . . . . .
C57 C 0.4753(4) 0.6732(3) 0.35655(17) 0.0410(11) Uani 1 1 d . . . . .
N7 N 0.4601(3) 0.6807(2) 0.30381(16) 0.0460(10) Uani 1 1 d . . . . .
S3 S 0.35592(12) 0.65875(9) 0.39881(5) 0.0544(4) Uani 1 1 d . . . . .
C58 C 0.3464(4) 0.6735(3) 0.29693(18) 0.0463(12) Uani 1 1 d . . . . .
C59 C 0.2776(4) 0.6613(3) 0.34365(18) 0.0452(12) Uani 1 1 d . . . . .
C60 C 0.1622(5) 0.6534(3) 0.3417(2) 0.0545(13) Uani 1 1 d . . . . .
H60 H 0.1159 0.6456 0.3733 0.065 Uiso 1 1 calc R U . . .
C61 C 0.1178(5) 0.6574(4) 0.2921(2) 0.0627(15) Uani 1 1 d . . . . .
H61 H 0.0401 0.6517 0.2893 0.075 Uiso 1 1 calc R U . . .
C62 C 0.1866(5) 0.6699(3) 0.2461(2) 0.0619(15) Uani 1 1 d . . . . .
H62 H 0.1538 0.6731 0.2126 0.074 Uiso 1 1 calc R U . . .
C63 C 0.2998(5) 0.6776(3) 0.2478(2) 0.0542(13) Uani 1 1 d . . . . .
H63 H 0.3452 0.6855 0.2159 0.065 Uiso 1 1 calc R U . . .
O3 O 0.5839(3) 0.6244(2) 0.53618(12) 0.0498(8) Uani 1 1 d . . . . .
C64 C 0.5653(4) 0.6039(3) 0.59135(17) 0.0450(11) Uani 1 1 d . . . . .
H64A H 0.5626 0.6544 0.6148 0.054 Uiso 1 1 calc R U . . .
H64B H 0.6339 0.5500 0.6004 0.054 Uiso 1 1 calc R U . . .
C65 C 0.4460(4) 0.5876(3) 0.59995(17) 0.0440(11) Uani 1 1 d . . . . .
H65A H 0.4514 0.5345 0.5782 0.053 Uiso 1 1 calc R U . . .
H65B H 0.3789 0.6398 0.5880 0.053 Uiso 1 1 calc R U . . .
C66 C 0.4165(4) 0.5724(3) 0.65855(17) 0.0482(12) Uani 1 1 d . . . . .
H66A H 0.4810 0.5176 0.6694 0.058 Uiso 1 1 calc R U . . .
H66B H 0.4188 0.6233 0.6803 0.058 Uiso 1 1 calc R U . . .
C67 C 0.2927(5) 0.5628(4) 0.6708(2) 0.0722(17) Uani 1 1 d . . . . .
H67A H 0.2275 0.6197 0.6649 0.108 Uiso 1 1 calc R U . . .
H67B H 0.2834 0.5464 0.7083 0.108 Uiso 1 1 calc R U . . .
H67C H 0.2867 0.5160 0.6472 0.108 Uiso 1 1 calc R U . . .
N8 N 0.9746(3) 0.6494(3) 0.56417(14) 0.0468(10) Uani 1 1 d . . . . .
C68 C 1.0847(4) 0.6697(4) 0.5442(2) 0.0569(14) Uani 1 1 d . . . . .
H68A H 1.1184 0.6892 0.5746 0.068 Uiso 1 1 calc R U . . .
H68B H 1.0609 0.7196 0.5191 0.068 Uiso 1 1 calc R U . . .
C69 C 1.1823(5) 0.5904(4) 0.5160(2) 0.0738(17) Uani 1 1 d . . . . .
H69A H 1.2099 0.5420 0.5413 0.111 Uiso 1 1 calc R U . . .
H69B H 1.2521 0.6073 0.5019 0.111 Uiso 1 1 calc R U . . .
H69C H 1.1486 0.5699 0.4863 0.111 Uiso 1 1 calc R U . . .
C70 C 0.9674(4) 0.6204(3) 0.61900(16) 0.0415(11) Uani 1 1 d . . . . .
H70A H 0.8815 0.6482 0.6353 0.050 Uiso 1 1 calc R U . . .
H70B H 1.0199 0.6425 0.6396 0.050 Uiso 1 1 calc R U . . .
C71 C 1.0066(5) 0.5201(3) 0.6243(2) 0.0604(14) Uani 1 1 d . . . . .
H71A H 0.9575 0.4970 0.6028 0.091 Uiso 1 1 calc R U . . .
H71B H 0.9936 0.5060 0.6619 0.091 Uiso 1 1 calc R U . . .
H71C H 1.0939 0.4922 0.6115 0.091 Uiso 1 1 calc R U . . .
C72 C 0.6804(5) 0.6831(3) 0.3405(2) 0.0527(13) Uani 1 1 d . . . . .
N9 N 0.7568(4) 0.6893(3) 0.31038(17) 0.0702(14) Uani 1 1 d . . . . .
C73 C 0.3245(4) 0.5749(3) 0.90517(17) 0.0384(11) Uani 1 1 d . . . . .
C74 C 0.2441(4) 0.5568(3) 0.87389(18) 0.0415(11) Uani 1 1 d . . . . .
H74 H 0.2650 0.5467 0.8364 0.050 Uiso 1 1 calc R U . . .
C75 C 0.1315(4) 0.5530(3) 0.89715(17) 0.0423(11) Uani 1 1 d . . . . .
C76 C 0.1035(4) 0.5701(3) 0.95263(18) 0.0466(12) Uani 1 1 d . . . . .
H76 H 0.0279 0.5683 0.9693 0.056 Uiso 1 1 calc R U . . .
C77 C 0.1830(4) 0.5893(3) 0.98303(18) 0.0445(12) Uani 1 1 d . . . . .
H77 H 0.1605 0.6007 1.0204 0.053 Uiso 1 1 calc R U . . .
C78 C 0.2967(4) 0.5927(3) 0.96119(17) 0.0402(11) Uani 1 1 d . . . . .
C79 C 0.3857(4) 0.6108(3) 0.99088(17) 0.0401(11) Uani 1 1 d . . . . .
H79 H 0.4574 0.6105 0.9693 0.048 Uiso 1 1 calc R U . . .
C80 C 0.3872(4) 0.6284(3) 1.04402(17) 0.0398(11) Uani 1 1 d . . . . .
C81 C 0.4887(4) 0.6471(3) 1.06447(17) 0.0379(11) Uani 1 1 d . . . . .
N10 N 0.4953(3) 0.6602(2) 1.11582(15) 0.0463(10) Uani 1 1 d . . . . .
S4 S 0.61020(11) 0.65416(9) 1.02052(5) 0.0497(3) Uani 1 1 d . . . . .
C82 C 0.6045(4) 0.6746(3) 1.12245(18) 0.0451(12) Uani 1 1 d . . . . .
C83 C 0.6787(4) 0.6724(3) 1.07546(18) 0.0443(11) Uani 1 1 d . . . . .
C84 C 0.7929(4) 0.6834(3) 1.0761(2) 0.0527(13) Uani 1 1 d . . . . .
H84 H 0.8437 0.6815 1.0439 0.063 Uiso 1 1 calc R U . . .
C85 C 0.8289(5) 0.6971(3) 1.1258(2) 0.0560(14) Uani 1 1 d . . . . .
H85 H 0.9055 0.7050 1.1279 0.067 Uiso 1 1 calc R U . . .
C86 C 0.7536(5) 0.6994(3) 1.1722(2) 0.0585(14) Uani 1 1 d . . . . .
H86 H 0.7803 0.7084 1.2056 0.070 Uiso 1 1 calc R U . . .
C87 C 0.6408(5) 0.6889(3) 1.17170(19) 0.0531(13) Uani 1 1 d . . . . .
H87 H 0.5900 0.6914 1.2040 0.064 Uiso 1 1 calc R U . . .
O4 O 0.4360(3) 0.5761(2) 0.88468(11) 0.0461(8) Uani 1 1 d . . . . .
C88 C 0.4697(4) 0.5636(3) 0.82791(16) 0.0433(11) Uani 1 1 d . . . . .
H88A H 0.4068 0.6083 0.8084 0.052 Uiso 1 1 calc R U . . .
H88B H 0.4756 0.5030 0.8161 0.052 Uiso 1 1 calc R U . . .
C89 C 0.5924(4) 0.5751(3) 0.81657(16) 0.0410(11) Uani 1 1 d . . . . .
H89A H 0.6562 0.5253 0.8324 0.049 Uiso 1 1 calc R U . . .
H89B H 0.5887 0.6317 0.8339 0.049 Uiso 1 1 calc R U . . .
C90 C 0.6283(4) 0.5768(3) 0.75714(17) 0.0457(12) Uani 1 1 d . . . . .
H90A H 0.6340 0.5195 0.7400 0.055 Uiso 1 1 calc R U . . .
H90B H 0.5632 0.6255 0.7412 0.055 Uiso 1 1 calc R U . . .
C91 C 0.7497(4) 0.5908(4) 0.7452(2) 0.0645(15) Uani 1 1 d . . . . .
H91A H 0.7432 0.6490 0.7602 0.097 Uiso 1 1 calc R U . . .
H91B H 0.7703 0.5891 0.7063 0.097 Uiso 1 1 calc R U . . .
H91C H 0.8144 0.5433 0.7613 0.097 Uiso 1 1 calc R U . . .
N11 N 0.0537(3) 0.5318(3) 0.86625(15) 0.0485(10) Uani 1 1 d . . . . .
C92 C -0.0568(4) 0.5183(3) 0.89033(19) 0.0512(13) Uani 1 1 d . . . . .
H92A H -0.0396 0.4897 0.9252 0.061 Uiso 1 1 calc R U . . .
H92B H -0.0769 0.4767 0.8669 0.061 Uiso 1 1 calc R U . . .
C93 C -0.1677(4) 0.6039(4) 0.8991(2) 0.0647(15) Uani 1 1 d . . . . .
H93A H -0.1479 0.6463 0.9213 0.097 Uiso 1 1 calc R U . . .
H93B H -0.2373 0.5905 0.9171 0.097 Uiso 1 1 calc R U . . .
H93C H -0.1896 0.6302 0.8644 0.097 Uiso 1 1 calc R U . . .
C94 C 0.0761(4) 0.5238(4) 0.80775(19) 0.0530(13) Uani 1 1 d . . . . .
H94A H 0.0276 0.4899 0.7942 0.064 Uiso 1 1 calc R U . . .
H94B H 0.1642 0.4891 0.7977 0.064 Uiso 1 1 calc R U . . .
C95 C 0.0431(5) 0.6120(4) 0.7812(2) 0.0667(15) Uani 1 1 d . . . . .
H95A H -0.0428 0.6482 0.7926 0.100 Uiso 1 1 calc R U . . .
H95B H 0.0536 0.6023 0.7422 0.100 Uiso 1 1 calc R U . . .
H95C H 0.0970 0.6433 0.7913 0.100 Uiso 1 1 calc R U . . .
C96 C 0.2884(5) 0.6304(3) 1.08348(18) 0.0471(12) Uani 1 1 d . . . . .
N12 N 0.2082(4) 0.6337(3) 1.11476(16) 0.0626(13) 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 O1 1.360(5) . ?
C1 C2 1.373(6) . ?
C1 C6 1.415(6) . ?
C2 C3 1.401(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.351(5) . ?
C3 C4 1.409(6) . ?
C4 C5 1.376(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(6) . ?
C7 C8 1.365(6) . ?
C7 H7 0.9500 . ?
C8 C24 1.440(7) . ?
C8 C9 1.457(6) . ?
N1 C9 1.325(5) . ?
N1 C10 1.390(5) . ?
S1 C11 1.720(5) . ?
S1 C9 1.744(5) . ?
C10 C15 1.399(6) . ?
C10 C11 1.401(6) . ?
C11 C12 1.391(6) . ?
C12 C13 1.389(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
O1 C16 1.434(5) . ?
C16 C17 1.496(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.492(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N2 C20 1.476(6) . ?
N2 C22 1.830(12) . ?
C20 C21 1.493(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.278(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N3 1.147(6) . ?
C25 O2 1.365(5) . ?
C25 C26 1.383(6) . ?
C25 C30 1.420(6) . ?
C26 C27 1.400(6) . ?
C26 H26 0.9500 . ?
C27 N5 1.374(5) . ?
C27 C28 1.407(6) . ?
C28 C29 1.355(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.409(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.430(6) . ?
C31 C32 1.362(6) . ?
C31 H31 0.9500 . ?
C32 C48 1.445(7) . ?
C32 C33 1.472(6) . ?
C33 N4 1.306(5) . ?
C33 S2 1.740(5) . ?
N4 C34 1.399(5) . ?
S2 C35 1.726(5) . ?
C34 C39 1.390(6) . ?
C34 C35 1.411(6) . ?
C35 C36 1.381(6) . ?
C36 C37 1.371(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
O2 C40 1.435(5) . ?
C40 C41 1.495(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.524(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.495(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N5 C46 1.454(6) . ?
N5 C44 1.512(6) . ?
C44 C45 1.442(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.495(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N6 1.147(6) . ?
C49 O3 1.363(5) . ?
C49 C50 1.365(6) . ?
C49 C54 1.429(6) . ?
C50 C51 1.417(6) . ?
C50 H50 0.9500 . ?
C51 N8 1.370(5) . ?
C51 C52 1.411(6) . ?
C52 C53 1.355(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.409(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.422(6) . ?
C55 C56 1.372(6) . ?
C55 H55 0.9500 . ?
C56 C72 1.432(7) . ?
C56 C57 1.464(6) . ?
C57 N7 1.350(5) . ?
C57 S3 1.750(4) . ?
N7 C58 1.396(5) . ?
S3 C59 1.719(5) . ?
C58 C63 1.386(6) . ?
C58 C59 1.409(6) . ?
C59 C60 1.400(6) . ?
C60 C61 1.383(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.395(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.372(6) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
O3 C64 1.434(5) . ?
C64 C65 1.498(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.515(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.507(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
N8 C70 1.453(5) . ?
N8 C68 1.473(5) . ?
C68 C69 1.498(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.512(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 N9 1.144(6) . ?
C73 O4 1.358(4) . ?
C73 C74 1.381(5) . ?
C73 C78 1.419(6) . ?
C74 C75 1.407(5) . ?
C74 H74 0.9500 . ?
C75 N11 1.372(5) . ?
C75 C76 1.405(6) . ?
C76 C77 1.366(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.405(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.439(6) . ?
C79 C80 1.366(5) . ?
C79 H79 0.9500 . ?
C80 C96 1.438(6) . ?
C80 C81 1.453(5) . ?
C81 N10 1.319(5) . ?
C81 S4 1.747(4) . ?
N10 C82 1.394(5) . ?
S4 C83 1.730(4) . ?
C82 C87 1.387(6) . ?
C82 C83 1.388(6) . ?
C83 C84 1.403(6) . ?
C84 C85 1.395(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.382(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.382(6) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
O4 C88 1.436(5) . ?
C88 C89 1.506(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.513(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.511(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
N11 C92 1.456(5) . ?
N11 C94 1.464(5) . ?
C92 C93 1.515(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.495(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 N12 1.150(5) . ?

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
O1 C1 C2 122.7(4) . . ?
O1 C1 C6 115.5(4) . . ?
C2 C1 C6 121.8(4) . . ?
C1 C2 C3 121.2(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
N2 C3 C2 121.5(4) . . ?
N2 C3 C4 121.1(4) . . ?
C2 C3 C4 117.4(4) . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 116.3(4) . . ?
C5 C6 C7 125.3(4) . . ?
C1 C6 C7 118.2(4) . . ?
C8 C7 C6 131.3(4) . . ?
C8 C7 H7 114.3 . . ?
C6 C7 H7 114.3 . . ?
C7 C8 C24 122.9(4) . . ?
C7 C8 C9 122.0(4) . . ?
C24 C8 C9 115.0(4) . . ?
C9 N1 C10 109.0(4) . . ?
C11 S1 C9 89.3(2) . . ?
N1 C9 C8 123.8(4) . . ?
N1 C9 S1 116.1(3) . . ?
C8 C9 S1 120.0(3) . . ?
N1 C10 C15 124.2(5) . . ?
N1 C10 C11 116.0(4) . . ?
C15 C10 C11 119.8(5) . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 S1 129.7(4) . . ?
C10 C11 S1 109.6(4) . . ?
C13 C12 C11 118.3(5) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 121.9(5) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C10 118.6(5) . . ?
C14 C15 H15 120.7 . . ?
C10 C15 H15 120.7 . . ?
C1 O1 C16 119.1(3) . . ?
O1 C16 C17 108.1(3) . . ?
O1 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
O1 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C16 C17 C18 111.3(3) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 113.9(4) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 N2 C20 122.8(4) . . ?
C3 N2 C22 121.2(4) . . ?
C20 N2 C22 114.4(4) . . ?
N2 C20 C21 113.0(5) . . ?
N2 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
N2 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 80.9(9) . . ?
C23 C22 H22A 115.1 . . ?
N2 C22 H22A 115.1 . . ?
C23 C22 H22B 115.1 . . ?
N2 C22 H22B 115.1 . . ?
H22A C22 H22B 112.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C8 178.0(5) . . ?
O2 C25 C26 122.5(4) . . ?
O2 C25 C30 115.0(4) . . ?
C26 C25 C30 122.5(4) . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
N5 C27 C26 120.4(4) . . ?
N5 C27 C28 122.0(4) . . ?
C26 C27 C28 117.6(4) . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 123.4(4) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C25 114.8(4) . . ?
C29 C30 C31 126.3(4) . . ?
C25 C30 C31 118.9(4) . . ?
C32 C31 C30 132.7(4) . . ?
C32 C31 H31 113.7 . . ?
C30 C31 H31 113.7 . . ?
C31 C32 C48 123.3(4) . . ?
C31 C32 C33 121.6(4) . . ?
C48 C32 C33 115.1(4) . . ?
N4 C33 C32 123.3(4) . . ?
N4 C33 S2 117.0(3) . . ?
C32 C33 S2 119.7(3) . . ?
C33 N4 C34 109.3(4) . . ?
C35 S2 C33 89.0(2) . . ?
C39 C34 N4 125.0(4) . . ?
C39 C34 C35 119.9(4) . . ?
N4 C34 C35 115.1(4) . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 S2 129.5(4) . . ?
C34 C35 S2 109.6(3) . . ?
C37 C36 C35 119.1(5) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 122.5(5) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C34 117.5(5) . . ?
C38 C39 H39 121.2 . . ?
C34 C39 H39 121.2 . . ?
C25 O2 C40 119.2(3) . . ?
O2 C40 C41 108.2(3) . . ?
O2 C40 H40A 110.1 . . ?
C41 C40 H40A 110.1 . . ?
O2 C40 H40B 110.1 . . ?
C41 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C40 C41 C42 111.1(4) . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 113.9(4) . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C27 N5 C46 121.7(4) . . ?
C27 N5 C44 120.8(4) . . ?
C46 N5 C44 117.5(4) . . ?
C45 C44 N5 110.7(5) . . ?
C45 C44 H44A 109.5 . . ?
N5 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
N5 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 C47 114.8(4) . . ?
N5 C46 H46A 108.6 . . ?
C47 C46 H46A 108.6 . . ?
N5 C46 H46B 108.6 . . ?
C47 C46 H46B 108.6 . . ?
H46A C46 H46B 107.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C48 C32 178.7(5) . . ?
O3 C49 C50 123.0(4) . . ?
O3 C49 C54 114.7(4) . . ?
C50 C49 C54 122.2(4) . . ?
C49 C50 C51 121.3(4) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
N8 C51 C52 122.3(4) . . ?
N8 C51 C50 121.0(4) . . ?
C52 C51 C50 116.7(4) . . ?
C53 C52 C51 121.6(4) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C52 C53 C54 123.1(4) . . ?
C52 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C53 C54 C55 126.0(4) . . ?
C53 C54 C49 115.1(4) . . ?
C55 C54 C49 118.8(4) . . ?
C56 C55 C54 132.8(4) . . ?
C56 C55 H55 113.6 . . ?
C54 C55 H55 113.6 . . ?
C55 C56 C72 123.0(4) . . ?
C55 C56 C57 121.7(4) . . ?
C72 C56 C57 115.3(4) . . ?
N7 C57 C56 123.2(4) . . ?
N7 C57 S3 116.9(3) . . ?
C56 C57 S3 119.9(3) . . ?
C57 N7 C58 107.5(4) . . ?
C59 S3 C57 88.9(2) . . ?
C63 C58 N7 123.9(4) . . ?
C63 C58 C59 119.7(4) . . ?
N7 C58 C59 116.4(4) . . ?
C60 C59 C58 121.4(4) . . ?
C60 C59 S3 128.2(4) . . ?
C58 C59 S3 110.3(3) . . ?
C61 C60 C59 117.7(5) . . ?
C61 C60 H60 121.1 . . ?
C59 C60 H60 121.1 . . ?
C60 C61 C62 120.3(5) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C63 C62 C61 122.2(5) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C62 C63 C58 118.5(5) . . ?
C62 C63 H63 120.7 . . ?
C58 C63 H63 120.7 . . ?
C49 O3 C64 118.9(3) . . ?
O3 C64 C65 108.4(3) . . ?
O3 C64 H64A 110.0 . . ?
C65 C64 H64A 110.0 . . ?
O3 C64 H64B 110.0 . . ?
C65 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
C64 C65 C66 110.9(3) . . ?
C64 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C67 C66 C65 113.7(4) . . ?
C67 C66 H66A 108.8 . . ?
C65 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
C65 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C51 N8 C70 121.1(3) . . ?
C51 N8 C68 121.1(4) . . ?
C70 N8 C68 117.7(4) . . ?
N8 C68 C69 112.1(4) . . ?
N8 C68 H68A 109.2 . . ?
C69 C68 H68A 109.2 . . ?
N8 C68 H68B 109.2 . . ?
C69 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N8 C70 C71 114.3(4) . . ?
N8 C70 H70A 108.7 . . ?
C71 C70 H70A 108.7 . . ?
N8 C70 H70B 108.7 . . ?
C71 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N9 C72 C56 179.1(5) . . ?
O4 C73 C74 122.5(4) . . ?
O4 C73 C78 115.3(4) . . ?
C74 C73 C78 122.1(4) . . ?
C73 C74 C75 120.6(4) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
N11 C75 C76 122.0(4) . . ?
N11 C75 C74 120.4(4) . . ?
C76 C75 C74 117.6(4) . . ?
C77 C76 C75 121.3(4) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C76 C77 C78 122.6(4) . . ?
C76 C77 H77 118.7 . . ?
C78 C77 H77 118.7 . . ?
C77 C78 C73 115.8(4) . . ?
C77 C78 C79 125.5(4) . . ?
C73 C78 C79 118.7(4) . . ?
C80 C79 C78 132.6(4) . . ?
C80 C79 H79 113.7 . . ?
C78 C79 H79 113.7 . . ?
C79 C80 C96 122.4(4) . . ?
C79 C80 C81 122.2(4) . . ?
C96 C80 C81 115.4(4) . . ?
N10 C81 C80 123.4(4) . . ?
N10 C81 S4 116.2(3) . . ?
C80 C81 S4 120.3(3) . . ?
C81 N10 C82 109.5(4) . . ?
C83 S4 C81 88.5(2) . . ?
C87 C82 C83 120.6(4) . . ?
C87 C82 N10 124.2(4) . . ?
C83 C82 N10 115.2(4) . . ?
C82 C83 C84 121.5(4) . . ?
C82 C83 S4 110.5(3) . . ?
C84 C83 S4 128.0(4) . . ?
C85 C84 C83 117.4(5) . . ?
C85 C84 H84 121.3 . . ?
C83 C84 H84 121.3 . . ?
C86 C85 C84 120.3(5) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C87 122.5(5) . . ?
C85 C86 H86 118.8 . . ?
C87 C86 H86 118.8 . . ?
C86 C87 C82 117.7(5) . . ?
C86 C87 H87 121.1 . . ?
C82 C87 H87 121.1 . . ?
C73 O4 C88 119.4(3) . . ?
O4 C88 C89 107.6(3) . . ?
O4 C88 H88A 110.2 . . ?
C89 C88 H88A 110.2 . . ?
O4 C88 H88B 110.2 . . ?
C89 C88 H88B 110.2 . . ?
H88A C88 H88B 108.5 . . ?
C88 C89 C90 112.1(3) . . ?
C88 C89 H89A 109.2 . . ?
C90 C89 H89A 109.2 . . ?
C88 C89 H89B 109.2 . . ?
C90 C89 H89B 109.2 . . ?
H89A C89 H89B 107.9 . . ?
C91 C90 C89 112.7(4) . . ?
C91 C90 H90A 109.1 . . ?
C89 C90 H90A 109.1 . . ?
C91 C90 H90B 109.1 . . ?
C89 C90 H90B 109.1 . . ?
H90A C90 H90B 107.8 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C75 N11 C92 121.2(4) . . ?
C75 N11 C94 121.9(4) . . ?
C92 N11 C94 116.9(4) . . ?
N11 C92 C93 113.7(4) . . ?
N11 C92 H92A 108.8 . . ?
C93 C92 H92A 108.8 . . ?
N11 C92 H92B 108.8 . . ?
C93 C92 H92B 108.8 . . ?
H92A C92 H92B 107.7 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N11 C94 C95 113.4(4) . . ?
N11 C94 H94A 108.9 . . ?
C95 C94 H94A 108.9 . . ?
N11 C94 H94B 108.9 . . ?
C95 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N12 C96 C80 178.6(6) . . ?

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
O1 C1 C2 C3 -176.2(4) . . . . ?
C6 C1 C2 C3 4.8(7) . . . . ?
C1 C2 C3 N2 177.3(5) . . . . ?
C1 C2 C3 C4 -2.8(7) . . . . ?
N2 C3 C4 C5 179.5(5) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C4 C5 C6 1.7(7) . . . . ?
C4 C5 C6 C1 0.1(7) . . . . ?
C4 C5 C6 C7 175.6(4) . . . . ?
O1 C1 C6 C5 177.6(4) . . . . ?
C2 C1 C6 C5 -3.3(7) . . . . ?
O1 C1 C6 C7 1.7(6) . . . . ?
C2 C1 C6 C7 -179.2(4) . . . . ?
C5 C6 C7 C8 15.0(8) . . . . ?
C1 C6 C7 C8 -169.6(5) . . . . ?
C6 C7 C8 C24 5.9(8) . . . . ?
C6 C7 C8 C9 -177.5(4) . . . . ?
C10 N1 C9 C8 -179.4(4) . . . . ?
C10 N1 C9 S1 -1.2(5) . . . . ?
C7 C8 C9 N1 -172.0(5) . . . . ?
C24 C8 C9 N1 4.8(7) . . . . ?
C7 C8 C9 S1 9.9(6) . . . . ?
C24 C8 C9 S1 -173.3(4) . . . . ?
C11 S1 C9 N1 1.4(4) . . . . ?
C11 S1 C9 C8 179.7(4) . . . . ?
C9 N1 C10 C15 -179.3(5) . . . . ?
C9 N1 C10 C11 0.3(6) . . . . ?
N1 C10 C11 C12 -178.6(4) . . . . ?
C15 C10 C11 C12 1.1(7) . . . . ?
N1 C10 C11 S1 0.7(5) . . . . ?
C15 C10 C11 S1 -179.7(4) . . . . ?
C9 S1 C11 C12 178.1(5) . . . . ?
C9 S1 C11 C10 -1.1(4) . . . . ?
C10 C11 C12 C13 -0.4(8) . . . . ?
S1 C11 C12 C13 -179.5(4) . . . . ?
C11 C12 C13 C14 -0.6(8) . . . . ?
C12 C13 C14 C15 1.0(8) . . . . ?
C13 C14 C15 C10 -0.3(8) . . . . ?
N1 C10 C15 C14 178.9(4) . . . . ?
C11 C10 C15 C14 -0.7(7) . . . . ?
C2 C1 O1 C16 13.5(6) . . . . ?
C6 C1 O1 C16 -167.4(4) . . . . ?
C1 O1 C16 C17 164.5(4) . . . . ?
O1 C16 C17 C18 -176.3(4) . . . . ?
C16 C17 C18 C19 179.7(5) . . . . ?
C2 C3 N2 C20 179.8(5) . . . . ?
C4 C3 N2 C20 -0.1(8) . . . . ?
C2 C3 N2 C22 -15.4(8) . . . . ?
C4 C3 N2 C22 164.6(5) . . . . ?
C3 N2 C20 C21 -83.7(6) . . . . ?
C22 N2 C20 C21 110.6(5) . . . . ?
C3 N2 C22 C23 92.4(6) . . . . ?
C20 N2 C22 C23 -101.6(6) . . . . ?
O2 C25 C26 C27 -178.5(4) . . . . ?
C30 C25 C26 C27 1.5(7) . . . . ?
C25 C26 C27 N5 176.5(4) . . . . ?
C25 C26 C27 C28 -3.3(7) . . . . ?
N5 C27 C28 C29 -177.4(5) . . . . ?
C26 C27 C28 C29 2.3(8) . . . . ?
C27 C28 C29 C30 0.4(8) . . . . ?
C28 C29 C30 C25 -2.1(7) . . . . ?
C28 C29 C30 C31 178.2(5) . . . . ?
O2 C25 C30 C29 -178.9(4) . . . . ?
C26 C25 C30 C29 1.1(7) . . . . ?
O2 C25 C30 C31 0.9(6) . . . . ?
C26 C25 C30 C31 -179.1(4) . . . . ?
C29 C30 C31 C32 -5.6(8) . . . . ?
C25 C30 C31 C32 174.7(5) . . . . ?
C30 C31 C32 C48 -2.9(8) . . . . ?
C30 C31 C32 C33 178.0(5) . . . . ?
C31 C32 C33 N4 175.8(4) . . . . ?
C48 C32 C33 N4 -3.3(6) . . . . ?
C31 C32 C33 S2 -3.3(6) . . . . ?
C48 C32 C33 S2 177.6(3) . . . . ?
C32 C33 N4 C34 -178.6(4) . . . . ?
S2 C33 N4 C34 0.5(5) . . . . ?
N4 C33 S2 C35 -1.1(4) . . . . ?
C32 C33 S2 C35 178.1(4) . . . . ?
C33 N4 C34 C39 -179.9(4) . . . . ?
C33 N4 C34 C35 0.5(5) . . . . ?
C39 C34 C35 C36 -1.3(7) . . . . ?
N4 C34 C35 C36 178.2(4) . . . . ?
C39 C34 C35 S2 179.1(3) . . . . ?
N4 C34 C35 S2 -1.3(5) . . . . ?
C33 S2 C35 C36 -178.2(5) . . . . ?
C33 S2 C35 C34 1.2(3) . . . . ?
C34 C35 C36 C37 -0.4(7) . . . . ?
S2 C35 C36 C37 179.0(4) . . . . ?
C35 C36 C37 C38 1.8(7) . . . . ?
C36 C37 C38 C39 -1.6(8) . . . . ?
C37 C38 C39 C34 -0.1(7) . . . . ?
N4 C34 C39 C38 -178.0(4) . . . . ?
C35 C34 C39 C38 1.6(7) . . . . ?
C26 C25 O2 C40 -3.4(6) . . . . ?
C30 C25 O2 C40 176.6(4) . . . . ?
C25 O2 C40 C41 -176.2(4) . . . . ?
O2 C40 C41 C42 -178.7(4) . . . . ?
C40 C41 C42 C43 174.2(5) . . . . ?
C26 C27 N5 C46 4.3(7) . . . . ?
C28 C27 N5 C46 -176.0(5) . . . . ?
C26 C27 N5 C44 -173.1(4) . . . . ?
C28 C27 N5 C44 6.6(8) . . . . ?
C27 N5 C44 C45 -86.8(6) . . . . ?
C46 N5 C44 C45 95.7(6) . . . . ?
C27 N5 C46 C47 77.8(6) . . . . ?
C44 N5 C46 C47 -104.7(5) . . . . ?
O3 C49 C50 C51 178.7(4) . . . . ?
C54 C49 C50 C51 1.4(7) . . . . ?
C49 C50 C51 N8 179.4(4) . . . . ?
C49 C50 C51 C52 -0.4(7) . . . . ?
N8 C51 C52 C53 -179.9(4) . . . . ?
C50 C51 C52 C53 -0.1(7) . . . . ?
C51 C52 C53 C54 -0.3(8) . . . . ?
C52 C53 C54 C55 -179.2(5) . . . . ?
C52 C53 C54 C49 1.2(7) . . . . ?
O3 C49 C54 C53 -179.2(4) . . . . ?
C50 C49 C54 C53 -1.7(7) . . . . ?
O3 C49 C54 C55 1.2(6) . . . . ?
C50 C49 C54 C55 178.7(4) . . . . ?
C53 C54 C55 C56 8.9(8) . . . . ?
C49 C54 C55 C56 -171.5(5) . . . . ?
C54 C55 C56 C72 0.7(8) . . . . ?
C54 C55 C56 C57 177.9(5) . . . . ?
C55 C56 C57 N7 -179.5(4) . . . . ?
C72 C56 C57 N7 -2.2(7) . . . . ?
C55 C56 C57 S3 -0.4(6) . . . . ?
C72 C56 C57 S3 176.9(3) . . . . ?
C56 C57 N7 C58 178.5(4) . . . . ?
S3 C57 N7 C58 -0.6(5) . . . . ?
N7 C57 S3 C59 0.6(4) . . . . ?
C56 C57 S3 C59 -178.6(4) . . . . ?
C57 N7 C58 C63 -179.6(5) . . . . ?
C57 N7 C58 C59 0.3(6) . . . . ?
C63 C58 C59 C60 -0.3(7) . . . . ?
N7 C58 C59 C60 179.9(4) . . . . ?
C63 C58 C59 S3 180.0(4) . . . . ?
N7 C58 C59 S3 0.1(5) . . . . ?
C57 S3 C59 C60 179.9(5) . . . . ?
C57 S3 C59 C58 -0.4(4) . . . . ?
C58 C59 C60 C61 0.4(7) . . . . ?
S3 C59 C60 C61 -179.9(4) . . . . ?
C59 C60 C61 C62 -0.6(8) . . . . ?
C60 C61 C62 C63 0.7(8) . . . . ?
C61 C62 C63 C58 -0.6(8) . . . . ?
N7 C58 C63 C62 -179.8(4) . . . . ?
C59 C58 C63 C62 0.3(7) . . . . ?
C50 C49 O3 C64 4.1(6) . . . . ?
C54 C49 O3 C64 -178.4(4) . . . . ?
C49 O3 C64 C65 179.5(4) . . . . ?
O3 C64 C65 C66 -175.8(4) . . . . ?
C64 C65 C66 C67 175.4(4) . . . . ?
C52 C51 N8 C70 -176.2(4) . . . . ?
C50 C51 N8 C70 4.0(6) . . . . ?
C52 C51 N8 C68 1.2(7) . . . . ?
C50 C51 N8 C68 -178.6(4) . . . . ?
C51 N8 C68 C69 -84.1(6) . . . . ?
C70 N8 C68 C69 93.3(5) . . . . ?
C51 N8 C70 C71 79.7(5) . . . . ?
C68 N8 C70 C71 -97.7(5) . . . . ?
O4 C73 C74 C75 177.7(4) . . . . ?
C78 C73 C74 C75 -1.7(7) . . . . ?
C73 C74 C75 N11 -177.7(4) . . . . ?
C73 C74 C75 C76 1.3(7) . . . . ?
N11 C75 C76 C77 178.6(4) . . . . ?
C74 C75 C76 C77 -0.3(7) . . . . ?
C75 C76 C77 C78 -0.3(7) . . . . ?
C76 C77 C78 C73 -0.1(7) . . . . ?
C76 C77 C78 C79 -178.8(4) . . . . ?
O4 C73 C78 C77 -178.4(4) . . . . ?
C74 C73 C78 C77 1.0(7) . . . . ?
O4 C73 C78 C79 0.5(6) . . . . ?
C74 C73 C78 C79 179.9(4) . . . . ?
C77 C78 C79 C80 0.1(8) . . . . ?
C73 C78 C79 C80 -178.7(5) . . . . ?
C78 C79 C80 C96 1.1(8) . . . . ?
C78 C79 C80 C81 -178.4(4) . . . . ?
C79 C80 C81 N10 -176.7(4) . . . . ?
C96 C80 C81 N10 3.7(6) . . . . ?
C79 C80 C81 S4 3.7(6) . . . . ?
C96 C80 C81 S4 -175.8(3) . . . . ?
C80 C81 N10 C82 178.7(4) . . . . ?
S4 C81 N10 C82 -1.7(5) . . . . ?
N10 C81 S4 C83 2.1(4) . . . . ?
C80 C81 S4 C83 -178.3(4) . . . . ?
C81 N10 C82 C87 -178.8(4) . . . . ?
C81 N10 C82 C83 0.2(6) . . . . ?
C87 C82 C83 C84 0.8(7) . . . . ?
N10 C82 C83 C84 -178.3(4) . . . . ?
C87 C82 C83 S4 -179.6(4) . . . . ?
N10 C82 C83 S4 1.3(5) . . . . ?
C81 S4 C83 C82 -1.8(4) . . . . ?
C81 S4 C83 C84 177.7(5) . . . . ?
C82 C83 C84 C85 -0.4(7) . . . . ?
S4 C83 C84 C85 -179.8(4) . . . . ?
C83 C84 C85 C86 0.2(7) . . . . ?
C84 C85 C86 C87 -0.4(8) . . . . ?
C85 C86 C87 C82 0.8(8) . . . . ?
C83 C82 C87 C86 -1.0(7) . . . . ?
N10 C82 C87 C86 178.0(4) . . . . ?
C74 C73 O4 C88 4.0(6) . . . . ?
C78 C73 O4 C88 -176.6(4) . . . . ?
C73 O4 C88 C89 175.8(4) . . . . ?
O4 C88 C89 C90 -171.7(4) . . . . ?
C88 C89 C90 C91 178.5(4) . . . . ?
C76 C75 N11 C92 -5.5(7) . . . . ?
C74 C75 N11 C92 173.4(4) . . . . ?
C76 C75 N11 C94 173.1(5) . . . . ?
C74 C75 N11 C94 -8.0(7) . . . . ?
C75 N11 C92 C93 86.3(5) . . . . ?
C94 N11 C92 C93 -92.4(5) . . . . ?
C75 N11 C94 C95 -76.8(6) . . . . ?
C92 N11 C94 C95 101.8(5) . . . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_CV10_a
_database_code_depnum_ccdc_archive 'CCDC 2387984'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Korea Basic Science Institute (KBSI) Western Seoul Center
South Korea
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2024-10-22 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         'C30 H39 N3 O S'
_chemical_formula_sum            'C30 H39 N3 O S'
_chemical_formula_weight         489.70

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'
O O 0.0106 0.0060 '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      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                   8.1239(12)
_cell_length_b                   16.449(3)
_cell_length_c                   21.785(4)
_cell_angle_alpha                104.051(5)
_cell_angle_beta                 97.302(5)
_cell_angle_gamma                96.652(5)
_cell_volume                     2768.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8702
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      21.66

_exptl_crystal_description       ROD
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(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            130915
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_av_R_equivalents  0.1501
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13700
_reflns_number_gt                6030
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0589P)²+1.0704P] 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         13700
_refine_ls_number_parameters     656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1858
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.64277(11) 0.14566(5) 0.22644(4) 0.0538(2) Uani 1 1 d . . . . .
S2 S 0.54576(10) 0.38325(5) 0.27189(4) 0.0530(2) Uani 1 1 d . . . . .
O1 O 0.7843(2) -0.06330(12) 0.44215(9) 0.0491(5) Uani 1 1 d . . . . .
O2 O 0.2453(3) 0.56593(12) 0.05571(9) 0.0533(5) Uani 1 1 d . . . . .
N1 N 0.6608(3) -0.00137(15) 0.24964(11) 0.0479(6) Uani 1 1 d . . . . .
N2 N 0.6388(5) 0.26824(19) 0.38688(14) 0.0914(11) Uani 1 1 d . . . . .
N3 N 0.6753(3) 0.08402(16) 0.64881(11) 0.0611(7) Uani 1 1 d . . . . .
N4 N 0.4331(3) 0.51564(15) 0.24686(11) 0.0473(6) Uani 1 1 d . . . . .
N5 N 0.5320(4) 0.2592(2) 0.11117(14) 0.0802(9) Uani 1 1 d . . . . .
N6 N 0.2317(4) 0.39493(18) -0.15850(12) 0.0837(10) Uani 1 1 d . . . . .
C1 C 0.6493(3) 0.06022(18) 0.16236(13) 0.0445(7) Uani 1 1 d . . . . .
C2 C 0.6474(4) 0.0573(2) 0.09755(14) 0.0577(8) Uani 1 1 d . . . . .
H2 H 0.639238 0.106063 0.082775 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6578(4) -0.0187(2) 0.05627(15) 0.0602(9) Uani 1 1 d . . . . .
H3 H 0.659118 -0.021545 0.012714 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6666(4) -0.0916(2) 0.07723(15) 0.0639(9) Uani 1 1 d . . . . .
H4 H 0.672435 -0.143033 0.047717 0.077 Uiso 1 1 calc R U . . .
C5 C 0.6668(4) -0.0893(2) 0.14096(15) 0.0605(9) Uani 1 1 d . . . . .
H5 H 0.672410 -0.138725 0.155044 0.073 Uiso 1 1 calc R U . . .
C6 C 0.6586(3) -0.01245(18) 0.18424(13) 0.0430(7) Uani 1 1 d . . . . .
C7 C 0.6565(3) 0.07768(18) 0.27719(13) 0.0430(7) Uani 1 1 d . . . . .
C8 C 0.6630(3) 0.10986(18) 0.34692(13) 0.0440(7) Uani 1 1 d . . . . .
C9 C 0.6478(4) 0.1974(2) 0.36996(14) 0.0584(9) Uani 1 1 d . . . . .
C10 C 0.6868(3) 0.05696(18) 0.38559(13) 0.0440(7) Uani 1 1 d . . . . .
H10 H 0.704911 0.002706 0.363996 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6892(3) 0.06883(17) 0.45338(13) 0.0404(7) Uani 1 1 d . . . . .
C12 C 0.6418(3) 0.13910(18) 0.49467(13) 0.0449(7) Uani 1 1 d . . . . .
H12 H 0.611545 0.183625 0.477682 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6374(3) 0.14591(18) 0.55812(13) 0.0463(7) Uani 1 1 d . . . . .
H13 H 0.603144 0.193958 0.583391 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6842(4) 0.08104(18) 0.58615(13) 0.0458(7) Uani 1 1 d . . . . .
C15 C 0.7371(3) 0.01117(18) 0.54645(12) 0.0442(7) Uani 1 1 d . . . . .
H15 H 0.773021 -0.031790 0.564111 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7373(3) 0.00452(17) 0.48215(13) 0.0405(6) Uani 1 1 d . . . . .
C17 C 0.5877(5) 0.1516(2) 0.69018(17) 0.0793(12) Uani 1 1 d . . . . .
H17A H 0.502359 0.170432 0.663004 0.095 Uiso 1 1 calc R U . . .
H17B H 0.533606 0.128454 0.721297 0.095 Uiso 1 1 calc R U . . .
C18 C 0.7186(5) 0.2207(3) 0.72236(18) 0.0897(13) Uani 1 1 d . . . . .
H18A H 0.671286 0.265333 0.749158 0.135 Uiso 1 1 calc R U . . .
H18B H 0.802032 0.200937 0.748818 0.135 Uiso 1 1 calc R U . . .
H18C H 0.770966 0.242672 0.690862 0.135 Uiso 1 1 calc R U . . .
C19 C 0.7421(4) 0.02300(19) 0.68027(14) 0.0521(8) Uani 1 1 d . . . . .
H19A H 0.702182 -0.034258 0.652542 0.062 Uiso 1 1 calc R U . . .
H19B H 0.696544 0.027010 0.720258 0.062 Uiso 1 1 calc R U . . .
C20 C 0.9328(4) 0.0349(2) 0.69564(16) 0.0712(10) Uani 1 1 d . . . . .
H20A H 0.979530 0.029315 0.656274 0.107 Uiso 1 1 calc R U . . .
H20B H 0.966373 -0.007882 0.716369 0.107 Uiso 1 1 calc R U . . .
H20C H 0.973899 0.090806 0.724072 0.107 Uiso 1 1 calc R U . . .
C21 C 0.8341(4) -0.13074(17) 0.46832(13) 0.0454(7) Uani 1 1 d . . . . .
H21A H 0.743784 -0.153136 0.488317 0.054 Uiso 1 1 calc R U . . .
H21B H 0.934262 -0.109331 0.501118 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8711(4) -0.19980(17) 0.41470(13) 0.0482(7) Uani 1 1 d . . . . .
H22A H 0.957205 -0.176164 0.393478 0.058 Uiso 1 1 calc R U . . .
H22B H 0.769267 -0.222206 0.382879 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9321(4) -0.27140(17) 0.43994(13) 0.0459(7) Uani 1 1 d . . . . .
H23A H 0.850605 -0.290142 0.465087 0.055 Uiso 1 1 calc R U . . .
H23B H 1.038712 -0.249045 0.469029 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9577(4) -0.34815(18) 0.38871(14) 0.0492(7) Uani 1 1 d . . . . .
H24A H 0.851305 -0.371114 0.359633 0.059 Uiso 1 1 calc R U . . .
H24B H 1.039640 -0.329910 0.363527 0.059 Uiso 1 1 calc R U . . .
C25 C 1.0188(4) -0.41793(18) 0.41614(14) 0.0507(8) Uani 1 1 d . . . . .
H25A H 0.943494 -0.431337 0.445258 0.061 Uiso 1 1 calc R U . . .
H25B H 1.130695 -0.396430 0.441543 0.061 Uiso 1 1 calc R U . . .
C26 C 1.0279(4) -0.49921(18) 0.36627(14) 0.0495(7) Uani 1 1 d . . . . .
H26A H 0.917779 -0.519582 0.339260 0.059 Uiso 1 1 calc R U . . .
H26B H 1.108725 -0.487008 0.338681 0.059 Uiso 1 1 calc R U . . .
C27 C 1.0800(4) -0.5684(2) 0.39623(15) 0.0653(9) Uani 1 1 d . . . . .
H27A H 1.190273 -0.547486 0.423083 0.078 Uiso 1 1 calc R U . . .
H27B H 0.999886 -0.579334 0.424393 0.078 Uiso 1 1 calc R U . . .
C28 C 1.0898(5) -0.6507(2) 0.34956(17) 0.0696(10) Uani 1 1 d . . . . .
H28A H 1.167670 -0.640357 0.320480 0.084 Uiso 1 1 calc R U . . .
H28B H 0.978787 -0.673580 0.323745 0.084 Uiso 1 1 calc R U . . .
C29 C 1.1490(7) -0.7166(3) 0.3834(2) 0.1156(17) Uani 1 1 d . . . . .
H29A H 1.260402 -0.693211 0.408671 0.139 Uiso 1 1 calc R U . . .
H29B H 1.072446 -0.724852 0.413425 0.139 Uiso 1 1 calc R U . . .
C30 C 1.1585(7) -0.7978(3) 0.3424(3) 0.141(2) Uani 1 1 d . . . . .
H30A H 1.047946 -0.823228 0.318499 0.211 Uiso 1 1 calc R U . . .
H30B H 1.198482 -0.834206 0.368178 0.211 Uiso 1 1 calc R U . . .
H30C H 1.235431 -0.791016 0.312800 0.211 Uiso 1 1 calc R U . . .
C31 C 0.5364(3) 0.46807(17) 0.33594(13) 0.0445(7) Uani 1 1 d . . . . .
C32 C 0.5836(4) 0.4779(2) 0.40186(14) 0.0556(8) Uani 1 1 d . . . . .
H32 H 0.626600 0.434737 0.417286 0.067 Uiso 1 1 calc R U . . .
C33 C 0.5650(4) 0.5530(2) 0.44327(14) 0.0552(8) Uani 1 1 d . . . . .
H33 H 0.597029 0.561188 0.487598 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5003(4) 0.61655(19) 0.42120(14) 0.0525(8) Uani 1 1 d . . . . .
H34 H 0.487296 0.666649 0.450703 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4545(4) 0.60751(19) 0.35643(14) 0.0499(7) Uani 1 1 d . . . . .
H35 H 0.411335 0.651240 0.341779 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4729(3) 0.53282(17) 0.31297(13) 0.0414(7) Uani 1 1 d . . . . .
C37 C 0.4657(3) 0.44058(18) 0.21960(13) 0.0444(7) Uani 1 1 d . . . . .
C38 C 0.4380(3) 0.40503(18) 0.14977(13) 0.0454(7) Uani 1 1 d . . . . .
C39 C 0.4883(4) 0.3237(2) 0.12755(14) 0.0541(8) Uani 1 1 d . . . . .
C40 C 0.3700(3) 0.44942(18) 0.11017(13) 0.0453(7) Uani 1 1 d . . . . .
H40 H 0.345822 0.502351 0.131899 0.054 Uiso 1 1 calc R U . . .
C41 C 0.3283(3) 0.43085(17) 0.04181(13) 0.0435(7) Uani 1 1 d . . . . .
C42 C 0.3463(4) 0.35508(19) -0.00131(14) 0.0541(8) Uani 1 1 d . . . . .
H42 H 0.383239 0.311472 0.015297 0.065 Uiso 1 1 calc R U . . .
C43 C 0.3127(4) 0.3417(2) -0.06643(14) 0.0632(9) Uani 1 1 d . . . . .
H43 H 0.327256 0.289733 -0.093215 0.076 Uiso 1 1 calc R U . . .
C44 C 0.2563(4) 0.40528(19) -0.09399(14) 0.0576(8) Uani 1 1 d . . . . .
C45 C 0.2300(3) 0.48001(18) -0.05203(13) 0.0469(7) Uani 1 1 d . . . . .
H45 H 0.186990 0.522163 -0.068816 0.056 Uiso 1 1 calc R U . . .
C46 C 0.2663(3) 0.49300(17) 0.01363(13) 0.0423(7) Uani 1 1 d . . . . .
C49 C 0.1595(4) 0.45459(19) -0.18919(13) 0.0544(8) Uani 1 1 d . . . . .
H49A H 0.190178 0.446126 -0.232119 0.065 Uiso 1 1 calc R U . . .
H49B H 0.208925 0.512309 -0.164535 0.065 Uiso 1 1 calc R U . . .
C50 C -0.0284(4) 0.4469(2) -0.19517(16) 0.0701(10) Uani 1 1 d . . . . .
H50A H -0.067296 0.488681 -0.215869 0.105 Uiso 1 1 calc R U . . .
H50B H -0.060177 0.456457 -0.152854 0.105 Uiso 1 1 calc R U . . .
H50C H -0.078939 0.390482 -0.220661 0.105 Uiso 1 1 calc R U . . .
C51 C 0.1974(4) 0.63469(17) 0.03117(13) 0.0491(7) Uani 1 1 d . . . . .
H51A H 0.083754 0.618682 0.006411 0.059 Uiso 1 1 calc R U . . .
H51B H 0.274782 0.648668 0.002932 0.059 Uiso 1 1 calc R U . . .
C52 C 0.2031(4) 0.71046(17) 0.08766(13) 0.0521(8) Uani 1 1 d . . . . .
H52A H 0.117151 0.697855 0.113180 0.062 Uiso 1 1 calc R U . . .
H52B H 0.312958 0.721533 0.115060 0.062 Uiso 1 1 calc R U . . .
C53 C 0.1730(4) 0.78851(18) 0.06514(14) 0.0547(8) Uani 1 1 d . . . . .
H53A H 0.064365 0.775831 0.036778 0.066 Uiso 1 1 calc R U . . .
H53B H 0.259703 0.800174 0.039665 0.066 Uiso 1 1 calc R U . . .
C54 C 0.1737(4) 0.86822(17) 0.11805(14) 0.0514(8) Uani 1 1 d . . . . .
H54A H 0.078259 0.859863 0.140396 0.062 Uiso 1 1 calc R U . . .
H54B H 0.276891 0.878300 0.149227 0.062 Uiso 1 1 calc R U . . .
C55 C 0.1628(4) 0.94509(18) 0.09189(15) 0.0577(8) Uani 1 1 d . . . . .
H55A H 0.263484 0.955283 0.072731 0.069 Uiso 1 1 calc R U . . .
H55B H 0.065912 0.931673 0.057448 0.069 Uiso 1 1 calc R U . . .
C56 C 0.1467(4) 1.02620(18) 0.13970(14) 0.0551(8) Uani 1 1 d . . . . .
H56A H 0.246656 1.042431 0.172898 0.066 Uiso 1 1 calc R U . . .
H56B H 0.049025 1.016221 0.160535 0.066 Uiso 1 1 calc R U . . .
C57 C 0.1271(4) 1.09903(19) 0.10851(15) 0.0610(9) Uani 1 1 d . . . . .
H57A H 0.230074 1.112037 0.091415 0.073 Uiso 1 1 calc R U . . .
H57B H 0.035029 1.079729 0.072143 0.073 Uiso 1 1 calc R U . . .
C58 C 0.0927(4) 1.17961(19) 0.15185(15) 0.0592(8) Uani 1 1 d . . . . .
H58A H 0.195238 1.206895 0.182154 0.071 Uiso 1 1 calc R U . . .
H58B H 0.006289 1.165410 0.176679 0.071 Uiso 1 1 calc R U . . .
C59 C 0.0345(5) 1.2422(2) 0.11525(17) 0.0719(10) Uani 1 1 d . . . . .
H59A H 0.122618 1.257361 0.091432 0.086 Uiso 1 1 calc R U . . .
H59B H -0.065627 1.213935 0.083929 0.086 Uiso 1 1 calc R U . . .
C60 C -0.0061(5) 1.3225(2) 0.1573(2) 0.0896(12) Uani 1 1 d . . . . .
H60A H -0.043835 1.358420 0.130749 0.134 Uiso 1 1 calc R U . . .
H60B H 0.093595 1.352280 0.187253 0.134 Uiso 1 1 calc R U . . .
H60C H -0.094064 1.308229 0.180799 0.134 Uiso 1 1 calc R U . . .
C47A C 0.1771(12) 0.2995(8) -0.2017(5) 0.048(3) Uani 0.415(16) 1 d . . P A 1
H47A H 0.138624 0.261237 -0.176486 0.058 Uiso 0.415(16) 1 calc R U P A 1
H47B H 0.089134 0.295687 -0.237952 0.058 Uiso 0.415(16) 1 calc R U P A 1
C48A C 0.3422(13) 0.2810(9) -0.2237(5) 0.058(4) Uani 0.415(16) 1 d . . P A 1
H48A H 0.326345 0.224213 -0.252079 0.087 Uiso 0.415(16) 1 calc R U P A 1
H48B H 0.426021 0.285039 -0.186773 0.087 Uiso 0.415(16) 1 calc R U P A 1
H48C H 0.379559 0.321803 -0.246463 0.087 Uiso 0.415(16) 1 calc R U P A 1
C47B C 0.3213(9) 0.3316(6) -0.2011(3) 0.050(2) Uani 0.585(16) 1 d . . P A 2
H47C H 0.360481 0.354594 -0.235141 0.060 Uiso 0.585(16) 1 calc R U P A 2
H47D H 0.417607 0.317803 -0.175816 0.060 Uiso 0.585(16) 1 calc R U P A 2
C48B C 0.1886(10) 0.2543(6) -0.2290(5) 0.062(2) Uani 0.585(16) 1 d . . P A 2
H48D H 0.100691 0.267709 -0.257785 0.093 Uiso 0.585(16) 1 calc R U P A 2
H48E H 0.140872 0.237243 -0.194632 0.093 Uiso 0.585(16) 1 calc R U P A 2
H48F H 0.239057 0.208251 -0.252580 0.093 Uiso 0.585(16) 1 calc R U P A 2


_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 C1 1.735(3) . ?
S1 C7 1.756(3) . ?
S2 C31 1.734(3) . ?
S2 C37 1.756(3) . ?
O1 C16 1.364(3) . ?
O1 C21 1.439(3) . ?
O2 C46 1.364(3) . ?
O2 C51 1.435(3) . ?
N1 C7 1.300(3) . ?
N1 C6 1.389(3) . ?
N2 C9 1.147(4) . ?
N3 C14 1.365(3) . ?
N3 C19 1.462(3) . ?
N3 C17 1.555(4) . ?
N4 C37 1.306(3) . ?
N4 C36 1.386(3) . ?
N5 C39 1.147(4) . ?
N6 C44 1.360(4) . ?
N6 C49 1.451(4) . ?
N6 C47B 1.535(10) . ?
N6 C47A 1.601(14) . ?
C1 C6 1.396(4) . ?
C1 C2 1.399(4) . ?
C2 C3 1.370(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9400 . ?
C7 C8 1.474(4) . ?
C8 C10 1.363(4) . ?
C8 C9 1.431(4) . ?
C10 C11 1.439(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.407(4) . ?
C11 C16 1.421(4) . ?
C12 C13 1.365(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.417(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.407(4) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9400 . ?
C17 C18 1.435(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.521(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.507(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.522(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.523(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C25 1.520(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.520(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.518(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.500(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.539(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.431(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.403(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.378(4) . ?
C32 H32 0.9400 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9400 . ?
C34 C35 1.380(4) . ?
C34 H34 0.9400 . ?
C35 C36 1.394(4) . ?
C35 H35 0.9400 . ?
C37 C38 1.469(4) . ?
C38 C40 1.364(4) . ?
C38 C39 1.433(4) . ?
C40 C41 1.433(4) . ?
C40 H40 0.9400 . ?
C41 C42 1.402(4) . ?
C41 C46 1.422(4) . ?
C42 C43 1.368(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.418(4) . ?
C43 H43 0.9400 . ?
C44 C45 1.399(4) . ?
C45 C46 1.381(4) . ?
C45 H45 0.9400 . ?
C49 C50 1.503(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 C52 1.516(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C53 1.515(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C54 1.520(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C55 1.515(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 C56 1.511(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 C57 1.528(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 C58 1.507(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C58 C59 1.527(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C59 C60 1.511(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C47A C48A 1.52(2) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C48A H48C 0.9700 . ?
C47B C48B 1.514(14) . ?
C47B H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C48B H48D 0.9700 . ?
C48B H48E 0.9700 . ?
C48B H48F 0.9700 . ?

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
C1 S1 C7 88.69(14) . . ?
C31 S2 C37 88.87(14) . . ?
C16 O1 C21 118.4(2) . . ?
C46 O2 C51 118.9(2) . . ?
C7 N1 C6 110.0(2) . . ?
C14 N3 C19 122.5(2) . . ?
C14 N3 C17 121.3(2) . . ?
C19 N3 C17 116.2(2) . . ?
C37 N4 C36 110.4(2) . . ?
C44 N6 C49 123.4(3) . . ?
C44 N6 C47B 119.9(3) . . ?
C49 N6 C47B 114.9(3) . . ?
C44 N6 C47A 116.0(4) . . ?
C49 N6 C47A 111.4(4) . . ?
C6 C1 C2 121.1(3) . . ?
C6 C1 S1 109.4(2) . . ?
C2 C1 S1 129.5(2) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 124.6(3) . . ?
N1 C6 C1 115.7(3) . . ?
C5 C6 C1 119.7(3) . . ?
N1 C7 C8 122.8(2) . . ?
N1 C7 S1 116.1(2) . . ?
C8 C7 S1 121.1(2) . . ?
C10 C8 C9 123.9(3) . . ?
C10 C8 C7 119.6(3) . . ?
C9 C8 C7 116.5(2) . . ?
N2 C9 C8 177.7(4) . . ?
C8 C10 C11 131.9(3) . . ?
C8 C10 H10 114.1 . . ?
C11 C10 H10 114.1 . . ?
C12 C11 C16 115.7(2) . . ?
C12 C11 C10 125.1(3) . . ?
C16 C11 C10 119.1(3) . . ?
C13 C12 C11 123.3(3) . . ?
C13 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
N3 C14 C15 120.4(3) . . ?
N3 C14 C13 122.1(3) . . ?
C15 C14 C13 117.5(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O1 C16 C15 122.6(2) . . ?
O1 C16 C11 115.6(2) . . ?
C15 C16 C11 121.7(3) . . ?
C18 C17 N3 105.6(3) . . ?
C18 C17 H17A 110.6 . . ?
N3 C17 H17A 110.6 . . ?
C18 C17 H17B 110.6 . . ?
N3 C17 H17B 110.6 . . ?
H17A C17 H17B 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 114.8(3) . . ?
N3 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 108.5(2) . . ?
O1 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O1 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C21 C22 C23 111.0(2) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 115.1(2) . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 113.2(2) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 114.6(2) . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C27 C26 C25 112.5(2) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 115.2(3) . . ?
C28 C27 H27A 108.5 . . ?
C26 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29 112.2(3) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C28 115.9(4) . . ?
C30 C29 H29A 108.3 . . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C28 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 121.0(3) . . ?
C32 C31 S2 129.4(2) . . ?
C36 C31 S2 109.6(2) . . ?
C33 C32 C31 117.9(3) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C32 C33 C34 121.6(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N4 C36 C35 125.3(3) . . ?
N4 C36 C31 115.3(3) . . ?
C35 C36 C31 119.4(3) . . ?
N4 C37 C38 123.0(3) . . ?
N4 C37 S2 115.8(2) . . ?
C38 C37 S2 121.2(2) . . ?
C40 C38 C39 123.8(3) . . ?
C40 C38 C37 120.2(3) . . ?
C39 C38 C37 116.0(2) . . ?
N5 C39 C38 178.1(3) . . ?
C38 C40 C41 132.3(3) . . ?
C38 C40 H40 113.8 . . ?
C41 C40 H40 113.8 . . ?
C42 C41 C46 115.6(3) . . ?
C42 C41 C40 125.0(3) . . ?
C46 C41 C40 119.3(3) . . ?
C43 C42 C41 123.0(3) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C42 C43 C44 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
N6 C44 C45 121.2(3) . . ?
N6 C44 C43 121.5(3) . . ?
C45 C44 C43 117.3(3) . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
O2 C46 C45 122.5(2) . . ?
O2 C46 C41 115.5(2) . . ?
C45 C46 C41 121.9(3) . . ?
N6 C49 C50 114.2(3) . . ?
N6 C49 H49A 108.7 . . ?
C50 C49 H49A 108.7 . . ?
N6 C49 H49B 108.7 . . ?
C50 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C51 C52 108.0(2) . . ?
O2 C51 H51A 110.1 . . ?
C52 C51 H51A 110.1 . . ?
O2 C51 H51B 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C53 C52 C51 110.9(2) . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 115.3(2) . . ?
C52 C53 H53A 108.4 . . ?
C54 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
C54 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
C55 C54 C53 111.8(2) . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C54 116.1(3) . . ?
C56 C55 H55A 108.3 . . ?
C54 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
C54 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C55 C56 C57 112.4(3) . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C57 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C58 C57 C56 115.5(3) . . ?
C58 C57 H57A 108.4 . . ?
C56 C57 H57A 108.4 . . ?
C58 C57 H57B 108.4 . . ?
C56 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 C59 113.0(3) . . ?
C57 C58 H58A 109.0 . . ?
C59 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
C59 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C60 C59 C58 114.2(3) . . ?
C60 C59 H59A 108.7 . . ?
C58 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C58 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C48A C47A N6 100.5(10) . . ?
C48A C47A H47A 111.7 . . ?
N6 C47A H47A 111.7 . . ?
C48A C47A H47B 111.7 . . ?
N6 C47A H47B 111.7 . . ?
H47A C47A H47B 109.4 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C48B C47B N6 104.2(7) . . ?
C48B C47B H47C 110.9 . . ?
N6 C47B H47C 110.9 . . ?
C48B C47B H47D 110.9 . . ?
N6 C47B H47D 110.9 . . ?
H47C C47B H47D 108.9 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.047



_vrf_PLAT230_CV10_a              
;
RESPONSE: This alert caused by vibration of ligand. Also, we cannot find disordered part.
;
