# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_g210323a
_database_code_depnum_ccdc_archive 'CCDC 2133458'
loop_
_audit_author_name
_audit_author_address
'Qi Wu'
;Soochow University
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-04-15 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         'C20 H17 N O S'
_chemical_formula_sum            'C20 H17 N O S'
_chemical_formula_weight         319.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.9510(10)
_cell_length_b                   17.6043(12)
_cell_length_c                   10.2940(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.625(11)
_cell_angle_gamma                90
_cell_volume                     1676.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    2066
_cell_measurement_theta_min      4.7360
_cell_measurement_theta_max      77.2100

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.731
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11386
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.025
_diffrn_reflns_theta_max         77.773
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3545
_reflns_number_gt                2505
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1500P)²] 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         3545
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2486
_refine_ls_wR_factor_gt          0.2123
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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 0.10595(11) 1.05790(5) 0.88632(8) 0.0629(3) Uani 1 1 d . . . . .
N1 N 0.1571(3) 0.93961(17) 0.6181(3) 0.0626(7) Uani 1 1 d . . . . .
O1 O 0.2595(3) 1.03595(15) 1.1521(3) 0.0707(7) Uani 1 1 d . . . . .
C1 C 0.2001(3) 1.08307(18) 1.0645(3) 0.0517(6) Uani 1 1 d . . . . .
C2 C 0.1963(3) 1.16566(17) 1.0969(3) 0.0506(6) Uani 1 1 d . . . . .
C3 C 0.2487(5) 1.1875(2) 1.2373(4) 0.0680(9) Uani 1 1 d . . . . .
H3 H 0.2851 1.1506 1.3077 0.082 Uiso 1 1 calc R U . . .
C4 C 0.2472(6) 1.2632(2) 1.2729(4) 0.0792(11) Uani 1 1 d . . . . .
H4 H 0.2806 1.2776 1.3674 0.095 Uiso 1 1 calc R U . . .
C5 C 0.1970(5) 1.3172(2) 1.1701(5) 0.0738(10) Uani 1 1 d . . . . .
H5 H 0.1971 1.3687 1.1946 0.089 Uiso 1 1 calc R U . . .
C6 C 0.1465(5) 1.2965(2) 1.0314(5) 0.0738(10) Uani 1 1 d . . . . .
H6 H 0.1128 1.3340 0.9617 0.089 Uiso 1 1 calc R U . . .
C7 C 0.1450(4) 1.22107(19) 0.9939(4) 0.0614(8) Uani 1 1 d . . . . .
H7 H 0.1094 1.2072 0.8990 0.074 Uiso 1 1 calc R U . . .
C8 C 0.1334(4) 0.9564(2) 0.8933(4) 0.0628(8) Uani 1 1 d . . . . .
H8A H 0.1363 0.9375 0.9839 0.075 Uiso 1 1 calc R U . . .
H8B H 0.0511 0.9323 0.8204 0.075 Uiso 1 1 calc R U . . .
C9 C 0.2732(4) 0.93300(18) 0.8735(3) 0.0550(7) Uani 1 1 d . . . . .
H9 H 0.3555 0.9579 0.9472 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2715(3) 0.95931(15) 0.7311(3) 0.0465(6) Uani 1 1 d . . . . .
C11 C 0.3851(4) 1.0003(2) 0.7229(5) 0.0694(9) Uani 1 1 d . . . . .
H11 H 0.4641 1.0134 0.8040 0.083 Uiso 1 1 calc R U . . .
C12 C 0.3803(5) 1.0226(2) 0.5879(5) 0.0812(13) Uani 1 1 d . . . . .
H12 H 0.4553 1.0515 0.5777 0.097 Uiso 1 1 calc R U . . .
C13 C 0.2652(6) 1.00101(19) 0.4755(4) 0.0762(12) Uani 1 1 d . . . . .
H13 H 0.2599 1.0140 0.3852 0.091 Uiso 1 1 calc R U . . .
C14 C 0.1567(5) 0.9604(2) 0.4931(4) 0.0711(10) Uani 1 1 d . . . . .
H14 H 0.0774 0.9462 0.4131 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2956(4) 0.84749(18) 0.8875(3) 0.0548(7) Uani 1 1 d . . . . .
C16 C 0.1824(4) 0.7969(2) 0.8334(4) 0.0685(9) Uani 1 1 d . . . . .
H16 H 0.0876 0.8152 0.7892 0.082 Uiso 1 1 calc R U . . .
C17 C 0.2082(5) 0.7198(2) 0.8441(5) 0.0775(11) Uani 1 1 d . . . . .
H17 H 0.1302 0.6860 0.8070 0.093 Uiso 1 1 calc R U . . .
C18 C 0.3443(5) 0.6915(2) 0.9073(4) 0.0720(10) Uani 1 1 d . . . . .
H18 H 0.3604 0.6387 0.9138 0.086 Uiso 1 1 calc R U . . .
C19 C 0.4590(5) 0.7419(3) 0.9619(5) 0.0790(11) Uani 1 1 d . . . . .
H19 H 0.5536 0.7232 1.0049 0.095 Uiso 1 1 calc R U . . .
C20 C 0.4349(4) 0.8194(2) 0.9535(5) 0.0725(10) Uani 1 1 d . . . . .
H20 H 0.5127 0.8532 0.9925 0.087 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
S1 C1 1.781(3) . ?
S1 C8 1.806(4) . ?
N1 C14 1.337(5) . ?
N1 C10 1.339(4) . ?
O1 C1 1.208(4) . ?
C1 C2 1.495(4) . ?
C2 C7 1.392(4) . ?
C2 C3 1.397(5) . ?
C3 C4 1.384(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.372(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.377(6) . ?
C5 H5 0.9400 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.534(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C15 1.521(4) . ?
C9 C10 1.532(4) . ?
C9 H9 0.9900 . ?
C10 C11 1.370(5) . ?
C11 C12 1.428(7) . ?
C11 H11 0.9400 . ?
C12 C13 1.349(7) . ?
C12 H12 0.9400 . ?
C13 C14 1.362(6) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.382(5) . ?
C15 C20 1.390(5) . ?
C16 C17 1.380(6) . ?
C16 H16 0.9400 . ?
C17 C18 1.363(6) . ?
C17 H17 0.9400 . ?
C18 C19 1.391(7) . ?
C18 H18 0.9400 . ?
C19 C20 1.383(6) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?

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 C8 101.00(16) . . ?
C14 N1 C10 117.7(3) . . ?
O1 C1 C2 123.2(3) . . ?
O1 C1 S1 121.7(3) . . ?
C2 C1 S1 115.1(2) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 123.0(3) . . ?
C3 C2 C1 117.8(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C9 C8 S1 113.0(2) . . ?
C9 C8 H8A 109.0 . . ?
S1 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
S1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C15 C9 C10 109.8(2) . . ?
C15 C9 C8 111.2(3) . . ?
C10 C9 C8 110.8(3) . . ?
C15 C9 H9 108.3 . . ?
C10 C9 H9 108.3 . . ?
C8 C9 H9 108.3 . . ?
N1 C10 C11 122.7(3) . . ?
N1 C10 C9 117.3(3) . . ?
C11 C10 C9 120.0(3) . . ?
C10 C11 C12 118.2(4) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 118.1(4) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
N1 C14 C13 123.4(4) . . ?
N1 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C16 C15 C20 119.1(3) . . ?
C16 C15 C9 122.0(3) . . ?
C20 C15 C9 118.9(3) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_B210923A_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2133459'
loop_
_audit_author_name
_audit_author_address
'Qi Wu'
;Soochow University
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-04-15 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         'C48 H50 N2 O2 S2'
_chemical_formula_sum            'C48 H50 N2 O2 S2'
_chemical_formula_weight         751.02

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                   10.4692(9)
_cell_length_b                   20.4742(17)
_cell_length_c                   19.5881(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.740(3)
_cell_angle_gamma                90
_cell_volume                     4160.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   0.6315
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            47386
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         25.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7683
_reflns_number_gt                4384
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1500P)²+2.5842P] 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         7683
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1653
_refine_ls_R_factor_gt           0.0954
_refine_ls_wR_factor_ref         0.3086
_refine_ls_wR_factor_gt          0.2671
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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 0.58408(13) 1.09059(7) 0.65112(8) 0.0688(5) Uani 1 1 d . . . . .
S2 S 1.05817(12) 0.43215(6) 0.61077(10) 0.0793(5) Uani 1 1 d . . . . .
N1 N 0.3185(4) 1.0191(2) 0.6902(2) 0.0662(11) Uani 1 1 d . . . . .
N2 N 0.7946(5) 0.5027(2) 0.5537(3) 0.0775(11) Uani 1 1 d . . . . .
O1 O 0.7697(4) 1.0549(2) 0.5832(2) 0.0901(13) Uani 1 1 d . . . . .
O2 O 1.3061(3) 0.44865(18) 0.6338(3) 0.0870(13) Uani 1 1 d . . . . .
C1 C 0.5689(5) 1.0029(2) 0.6534(3) 0.0639(13) Uani 1 1 d . . . . .
H1A H 0.645664 0.983389 0.639314 0.077 Uiso 1 1 calc R U . . .
H1B H 0.563960 0.989369 0.700418 0.077 Uiso 1 1 calc R U . . .
C2 C 0.4512(5) 0.9773(2) 0.6071(2) 0.0571(12) Uani 1 1 d . . . . .
H2 H 0.459559 0.989406 0.559555 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3261(4) 1.0049(2) 0.6244(2) 0.0501(11) Uani 1 1 d . . . . .
C4 C 0.2211(5) 1.0149(2) 0.5739(3) 0.0658(14) Uani 1 1 d . . . . .
H4 H 0.227903 1.006149 0.527939 0.079 Uiso 1 1 calc R U . . .
C5 C 0.1072(5) 1.0377(3) 0.5925(3) 0.0733(16) Uani 1 1 d . . . . .
H5 H 0.035875 1.044193 0.559393 0.088 Uiso 1 1 calc R U . . .
C6 C 0.1003(5) 1.0504(3) 0.6598(3) 0.0732(16) Uani 1 1 d . . . . .
H6 H 0.024066 1.065557 0.673644 0.088 Uiso 1 1 calc R U . . .
C7 C 0.2056(6) 1.0410(3) 0.7062(3) 0.0748(16) Uani 1 1 d . . . . .
H7 H 0.199615 1.050097 0.752206 0.090 Uiso 1 1 calc R U . . .
C8 C 0.4543(4) 0.9027(2) 0.6121(2) 0.0528(12) Uani 1 1 d . . . . .
C9 C 0.4945(5) 0.8661(2) 0.5609(2) 0.0593(13) Uani 1 1 d . . . . .
H9 H 0.515189 0.886823 0.521579 0.071 Uiso 1 1 calc R U . . .
C10 C 0.5052(5) 0.7990(2) 0.5661(3) 0.0651(14) Uani 1 1 d . . . . .
H10 H 0.534210 0.775592 0.530511 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4738(4) 0.7657(2) 0.6229(3) 0.0544(12) Uani 1 1 d . . . . .
C12 C 0.4327(6) 0.8031(3) 0.6736(3) 0.0827(18) Uani 1 1 d . . . . .
H12 H 0.410578 0.782572 0.712703 0.099 Uiso 1 1 calc R U . . .
C13 C 0.4229(6) 0.8702(3) 0.6685(3) 0.0813(18) Uani 1 1 d . . . . .
H13 H 0.394462 0.893706 0.704205 0.098 Uiso 1 1 calc R U . . .
C14 C 0.4867(5) 0.6915(2) 0.6311(3) 0.0655(14) Uani 1 1 d . . . . .
C15 C 0.5259(7) 0.6596(3) 0.5669(3) 0.094(2) Uani 1 1 d . . . . .
H15A H 0.603451 0.679656 0.555867 0.141 Uiso 1 1 calc R U . . .
H15B H 0.458305 0.665148 0.529101 0.141 Uiso 1 1 calc R U . . .
H15C H 0.540819 0.613841 0.575284 0.141 Uiso 1 1 calc R U . . .
C16 C 0.5894(8) 0.6766(3) 0.6908(4) 0.111(3) Uani 1 1 d . . . . .
H16A H 0.668659 0.697238 0.683290 0.167 Uiso 1 1 calc R U . . .
H16B H 0.602029 0.630212 0.694364 0.167 Uiso 1 1 calc R U . . .
H16C H 0.562848 0.692851 0.732628 0.167 Uiso 1 1 calc R U . . .
C17 C 0.3578(7) 0.6625(3) 0.6438(4) 0.101(2) Uani 1 1 d . . . . .
H17A H 0.367607 0.616400 0.652042 0.152 Uiso 1 1 calc R U . . .
H17B H 0.294894 0.669694 0.604156 0.152 Uiso 1 1 calc R U . . .
H17C H 0.329822 0.683040 0.683275 0.152 Uiso 1 1 calc R U . . .
C18 C 0.7154(4) 1.1007(2) 0.6054(3) 0.0553(12) Uani 1 1 d . . . . .
C19 C 0.7516(4) 1.1693(2) 0.5939(3) 0.0575(12) Uani 1 1 d . . . . .
C20 C 0.7293(6) 1.2191(3) 0.6382(3) 0.0755(16) Uani 1 1 d . . . . .
H20 H 0.693593 1.209951 0.678090 0.091 Uiso 1 1 calc R U . . .
C21 C 0.7602(7) 1.2828(3) 0.6229(4) 0.098(2) Uani 1 1 d . . . . .
H21 H 0.745750 1.316680 0.652463 0.118 Uiso 1 1 calc R U . . .
C22 C 0.8128(7) 1.2953(4) 0.5629(5) 0.106(3) Uani 1 1 d . . . . .
H22 H 0.831997 1.337978 0.551721 0.127 Uiso 1 1 calc R U . . .
C23 C 0.8362(6) 1.2465(4) 0.5213(4) 0.104(2) Uani 1 1 d . . . . .
H23 H 0.872763 1.255628 0.481684 0.124 Uiso 1 1 calc R U . . .
C24 C 0.8072(5) 1.1827(3) 0.5358(3) 0.0844(18) Uani 1 1 d . . . . .
H24 H 0.825162 1.149142 0.506592 0.101 Uiso 1 1 calc R U . . .
C25 C 1.0626(7) 0.5216(4) 0.5998(5) 0.0325(18) Uiso 0.5 1 d . . P A 1
H25A H 1.147692 0.538751 0.615862 0.039 Uiso 0.5 1 calc R U P A 1
H25B H 1.038859 0.533661 0.551907 0.039 Uiso 0.5 1 calc R U P A 1
C26 C 0.9605(7) 0.5476(3) 0.6454(4) 0.0297(16) Uiso 0.5 1 d . . P A 1
H26 H 0.985156 0.538221 0.694512 0.036 Uiso 0.5 1 calc R U P A 1
C25A C 1.0675(9) 0.5176(5) 0.6338(6) 0.050(2) Uiso 0.5 1 d . . P A 2
H25C H 1.068984 0.522529 0.683159 0.060 Uiso 0.5 1 calc R U P A 2
H25D H 1.145789 0.536590 0.621021 0.060 Uiso 0.5 1 calc R U P A 2
C26A C 0.9545(10) 0.5511(5) 0.5973(6) 0.065(3) Uiso 0.5 1 d . . P A 2
H26A H 0.954847 0.551636 0.547297 0.077 Uiso 0.5 1 calc R U P A 2
C27 C 0.8287(6) 0.5200(3) 0.6181(3) 0.0775(11) Uani 1 1 d . . . . .
C28 C 0.7953(12) 0.5199(5) 0.6743(6) 0.062(3) Uiso 0.5 1 d . . P A 1
C28A C 0.7282(11) 0.5055(5) 0.6730(5) 0.055(2) Uiso 0.5 1 d . . P A 2
C29 C 0.6198(6) 0.4785(3) 0.6437(4) 0.0849(18) Uani 1 1 d . . . . .
H29 H 0.559360 0.468479 0.672767 0.102 Uiso 1 1 calc R U . A 1
C30 C 0.6044(6) 0.4679(3) 0.5771(4) 0.0781(17) Uani 1 1 d . . . . .
H30 H 0.525968 0.450858 0.556988 0.094 Uiso 1 1 calc R U . . .
C31 C 0.6899(8) 0.4795(4) 0.5382(5) 0.116(3) Uani 1 1 d . . . . .
H31 H 0.668120 0.468604 0.491996 0.140 Uiso 1 1 calc R U . . .
C32 C 0.9565(5) 0.6233(2) 0.6295(4) 0.0799(19) Uani 1 1 d . . . . .
C33 C 1.0095(5) 0.6558(3) 0.6876(3) 0.0741(16) Uani 1 1 d . . . . .
H33 H 1.050984 0.632448 0.724858 0.089 Uiso 1 1 calc R U . . .
C34 C 1.0019(5) 0.7226(2) 0.6912(3) 0.0656(14) Uani 1 1 d . . . . .
H34 H 1.036656 0.743283 0.731721 0.079 Uiso 1 1 calc R U . . .
C35 C 0.9446(4) 0.7606(2) 0.6368(2) 0.0479(11) Uani 1 1 d . . . . .
C36 C 0.8953(5) 0.7276(2) 0.5777(3) 0.0610(13) Uani 1 1 d . . . . .
H36 H 0.857737 0.750861 0.539457 0.073 Uiso 1 1 calc R U . . .
C37 C 0.9013(5) 0.6595(3) 0.5748(4) 0.0822(19) Uani 1 1 d . . . . .
H37 H 0.866690 0.638229 0.534569 0.099 Uiso 1 1 calc R U . . .
C38 C 0.9399(5) 0.8343(2) 0.6441(3) 0.0677(14) Uani 1 1 d . . . . .
C39 C 1.0553(15) 0.8634(8) 0.6836(9) 0.100(5) Uiso 0.5 1 d . . P B 1
H39A H 1.067192 0.845772 0.729428 0.150 Uiso 0.5 1 calc R U P B 1
H39B H 1.044566 0.909926 0.685788 0.150 Uiso 0.5 1 calc R U P B 1
H39C H 1.129393 0.853657 0.661435 0.150 Uiso 0.5 1 calc R U P B 1
C40 C 0.865(2) 0.8683(12) 0.5835(11) 0.118(8) Uiso 0.5 1 d . . P B 1
H40A H 0.868413 0.914590 0.591109 0.177 Uiso 0.5 1 calc R U P B 1
H40B H 0.777468 0.853761 0.578019 0.177 Uiso 0.5 1 calc R U P B 1
H40C H 0.902855 0.858199 0.542615 0.177 Uiso 0.5 1 calc R U P B 1
C41 C 0.8268(16) 0.8490(8) 0.6893(8) 0.087(4) Uiso 0.5 1 d . . P B 1
H41A H 0.843313 0.825976 0.732238 0.131 Uiso 0.5 1 calc R U P B 1
H41B H 0.746012 0.834896 0.664713 0.131 Uiso 0.5 1 calc R U P B 1
H41C H 0.823335 0.895090 0.698021 0.131 Uiso 0.5 1 calc R U P B 1
C39A C 1.0804(11) 0.8582(6) 0.6548(7) 0.069(3) Uiso 0.5 1 d . . P B 2
H39D H 1.125545 0.838252 0.695390 0.103 Uiso 0.5 1 calc R U P B 2
H39E H 1.081947 0.904779 0.660053 0.103 Uiso 0.5 1 calc R U P B 2
H39F H 1.121363 0.846370 0.615539 0.103 Uiso 0.5 1 calc R U P B 2
C40A C 0.8985(16) 0.8672(8) 0.5729(8) 0.070(4) Uiso 0.5 1 d . . P B 2
H40D H 0.951423 0.851136 0.540163 0.105 Uiso 0.5 1 calc R U P B 2
H40E H 0.908723 0.913669 0.577358 0.105 Uiso 0.5 1 calc R U P B 2
H40F H 0.809833 0.857125 0.557230 0.105 Uiso 0.5 1 calc R U P B 2
C41A C 0.8773(18) 0.8540(9) 0.7060(9) 0.109(6) Uiso 0.5 1 d . . P B 2
H41D H 0.796568 0.831545 0.705131 0.163 Uiso 0.5 1 calc R U P B 2
H41E H 0.862419 0.900300 0.704946 0.163 Uiso 0.5 1 calc R U P B 2
H41F H 0.932959 0.842768 0.747352 0.163 Uiso 0.5 1 calc R U P B 2
C42 C 1.2195(4) 0.4094(2) 0.6265(2) 0.0516(11) Uani 1 1 d . . . . .
C43 C 1.2410(4) 0.3376(2) 0.6264(2) 0.0497(11) Uani 1 1 d . . . . .
C44 C 1.3597(5) 0.3145(3) 0.6140(3) 0.0653(14) Uani 1 1 d . . . . .
H44 H 1.425347 0.343535 0.607636 0.078 Uiso 1 1 calc R U . . .
C45 C 1.3804(6) 0.2477(3) 0.6111(3) 0.0773(16) Uani 1 1 d . . . . .
H45 H 1.459996 0.232019 0.602394 0.093 Uiso 1 1 calc R U . . .
C46 C 1.2854(6) 0.2049(3) 0.6209(3) 0.0778(17) Uani 1 1 d . . . . .
H46 H 1.300260 0.160237 0.618603 0.093 Uiso 1 1 calc R U . . .
C47 C 1.1680(6) 0.2273(3) 0.6340(4) 0.0869(19) Uani 1 1 d . . . . .
H47 H 1.102986 0.198112 0.641053 0.104 Uiso 1 1 calc R U . . .
C48 C 1.1477(5) 0.2937(2) 0.6366(3) 0.0698(15) Uani 1 1 d . . . . .
H48 H 1.067955 0.309001 0.645526 0.084 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
S1 C18 1.752(5) . ?
S1 C1 1.803(5) . ?
S2 C42 1.740(5) . ?
S2 C25A 1.807(9) . ?
S2 C25 1.845(8) . ?
N1 C3 1.335(6) . ?
N1 C7 1.340(7) . ?
N2 C31 1.196(9) . ?
N2 C27 1.312(8) . ?
O1 C18 1.207(5) . ?
O2 C42 1.206(5) . ?
C1 C2 1.522(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.505(6) . ?
C2 C8 1.529(6) . ?
C2 H2 0.9800 . ?
C3 C4 1.391(7) . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.355(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.345(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.362(6) . ?
C8 C13 1.369(7) . ?
C9 C10 1.383(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(7) . ?
C11 C14 1.532(7) . ?
C12 C13 1.380(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C16 1.509(8) . ?
C14 C15 1.522(8) . ?
C14 C17 1.525(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.481(7) . ?
C19 C24 1.375(8) . ?
C19 C20 1.377(7) . ?
C20 C21 1.386(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.333(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.575(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.519(9) . ?
C26 C32 1.581(8) . ?
C26 H26 0.9800 . ?
C25A C26A 1.467(14) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C26A C27 1.564(12) . ?
C26A C32 1.606(12) . ?
C26A H26A 0.9800 . ?
C27 C28 1.200(12) . ?
C27 C28A 1.631(12) . ?
C28 C29 2.039(13) . ?
C28A C29 1.323(12) . ?
C29 C30 1.309(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.274(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.366(9) . ?
C32 C33 1.369(9) . ?
C33 C34 1.372(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(7) . ?
C35 C38 1.515(6) . ?
C36 C37 1.397(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.471(16) . ?
C38 C40 1.50(2) . ?
C38 C41A 1.510(18) . ?
C38 C39A 1.537(13) . ?
C38 C40A 1.557(16) . ?
C38 C41 1.600(16) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42 C43 1.486(6) . ?
C43 C48 1.362(7) . ?
C43 C44 1.382(6) . ?
C44 C45 1.388(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.357(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.368(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.379(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 S1 C1 102.0(2) . . ?
C42 S2 C25A 101.4(3) . . ?
C42 S2 C25 104.4(3) . . ?
C3 N1 C7 118.0(5) . . ?
C31 N2 C27 118.2(7) . . ?
C2 C1 S1 113.3(3) . . ?
C2 C1 H1A 108.9 . . ?
S1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
S1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 113.3(4) . . ?
C3 C2 C8 111.9(4) . . ?
C1 C2 C8 107.4(4) . . ?
C3 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
C8 C2 H2 108.0 . . ?
N1 C3 C4 120.6(4) . . ?
N1 C3 C2 117.8(4) . . ?
C4 C3 C2 121.6(4) . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C7 C6 C5 119.0(5) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N1 C7 C6 123.9(5) . . ?
N1 C7 H7 118.0 . . ?
C6 C7 H7 118.0 . . ?
C9 C8 C13 117.3(5) . . ?
C9 C8 C2 120.6(4) . . ?
C13 C8 C2 122.1(4) . . ?
C8 C9 C10 121.5(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 121.6(5) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 116.2(5) . . ?
C12 C11 C14 120.7(5) . . ?
C10 C11 C14 123.1(4) . . ?
C11 C12 C13 122.2(5) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C12 121.2(5) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C16 C14 C15 108.0(5) . . ?
C16 C14 C17 110.4(6) . . ?
C15 C14 C17 108.1(5) . . ?
C16 C14 C11 109.0(4) . . ?
C15 C14 C11 111.6(4) . . ?
C17 C14 C11 109.6(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 C19 122.8(5) . . ?
O1 C18 S1 122.2(4) . . ?
C19 C18 S1 115.0(4) . . ?
C24 C19 C20 120.0(5) . . ?
C24 C19 C18 117.4(5) . . ?
C20 C19 C18 122.6(5) . . ?
C19 C20 C21 119.7(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 119.2(7) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.4(8) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 119.3(7) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 S2 103.9(5) . . ?
C26 C25 H25A 111.0 . . ?
S2 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
S2 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C27 C26 C25 109.1(6) . . ?
C27 C26 C32 107.2(5) . . ?
C25 C26 C32 102.8(6) . . ?
C27 C26 H26 112.4 . . ?
C25 C26 H26 112.4 . . ?
C32 C26 H26 112.4 . . ?
C26A C25A S2 108.5(7) . . ?
C26A C25A H25C 110.0 . . ?
S2 C25A H25C 110.0 . . ?
C26A C25A H25D 110.0 . . ?
S2 C25A H25D 110.0 . . ?
H25C C25A H25D 108.4 . . ?
C25A C26A C27 109.6(8) . . ?
C25A C26A C32 105.7(8) . . ?
C27 C26A C32 103.8(7) . . ?
C25A C26A H26A 112.4 . . ?
C27 C26A H26A 112.4 . . ?
C32 C26A H26A 112.4 . . ?
C28 C27 N2 143.7(8) . . ?
C28 C27 C26 92.3(8) . . ?
N2 C27 C26 123.8(6) . . ?
N2 C27 C26A 89.4(6) . . ?
N2 C27 C28A 118.0(6) . . ?
C26A C27 C28A 152.4(7) . . ?
C27 C28 C29 95.3(7) . . ?
C29 C28A C27 112.4(8) . . ?
C30 C29 C28A 119.1(7) . . ?
C30 C29 C28 110.3(6) . . ?
C30 C29 H29 124.8 . . ?
C28 C29 H29 124.8 . . ?
C31 C30 C29 124.3(7) . . ?
C31 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?
N2 C31 C30 128.0(9) . . ?
N2 C31 H31 116.0 . . ?
C30 C31 H31 116.0 . . ?
C37 C32 C33 118.0(5) . . ?
C37 C32 C26 133.1(6) . . ?
C33 C32 C26 108.4(6) . . ?
C37 C32 C26A 102.1(7) . . ?
C33 C32 C26A 139.1(7) . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 122.8(5) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C36 C35 C34 116.2(4) . . ?
C36 C35 C38 123.6(4) . . ?
C34 C35 C38 120.2(4) . . ?
C35 C36 C37 120.7(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 121.7(5) . . ?
C32 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C39 C38 C40 122.0(12) . . ?
C39 C38 C35 114.7(8) . . ?
C40 C38 C35 114.1(10) . . ?
C41A C38 C35 111.4(8) . . ?
C41A C38 C39A 108.4(9) . . ?
C35 C38 C39A 106.6(6) . . ?
C41A C38 C40A 120.3(10) . . ?
C35 C38 C40A 110.8(7) . . ?
C39A C38 C40A 97.5(8) . . ?
C39 C38 C41 104.4(10) . . ?
C40 C38 C41 90.3(10) . . ?
C35 C38 C41 106.0(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39A H39D 109.5 . . ?
C38 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38 C40A H40D 109.5 . . ?
C38 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C38 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38 C41A H41D 109.5 . . ?
C38 C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C38 C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
O2 C42 C43 123.2(4) . . ?
O2 C42 S2 122.6(4) . . ?
C43 C42 S2 114.1(3) . . ?
C48 C43 C44 118.6(4) . . ?
C48 C43 C42 122.7(4) . . ?
C44 C43 C42 118.6(4) . . ?
C43 C44 C45 119.6(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 120.3(5) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 118.9(5) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C43 C48 C47 121.9(5) . . ?
C43 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?

_refine_diff_density_max         1.066
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.064

