# Electronic Supplementary Material (ESI) for ChemComm.
# 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_fd1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2310535'
loop_
_audit_author_name
_audit_author_address
'Yangzhe Su'
;Fudan University
China
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 S2'
_chemical_formula_sum            'C34 H34 S2'
_chemical_formula_weight         506.73
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   37.256(6)
_cell_length_b                   37.256(6)
_cell_length_c                   5.1212(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6156(2)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    949
_cell_measurement_temperature    170
_cell_measurement_theta_max      64.240
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.2956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1496 before and 0.0771 after correction. The Ratio of minimum to maximum transmission is 0.3921. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2430
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.1123
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            6828
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.527
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1660
_reflns_number_total             2840
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+8.1367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C1(H1), C4(H4), C3(H3), C2(H2)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.03788(3) 0.47919(3) 0.6930(2) 0.0466(3) Uani 1 1 d . . . . .
C9 C 0.09029(10) 0.50146(9) 0.6192(7) 0.0337(8) Uani 1 1 d . . . . .
C7 C 0.11105(10) 0.53332(9) 0.4186(7) 0.0333(8) Uani 1 1 d . . . . .
C5 C 0.15792(10) 0.51891(10) 0.6239(7) 0.0369(8) Uani 1 1 d . . . . .
C10 C 0.09133(10) 0.54861(9) 0.2683(7) 0.0353(8) Uani 1 1 d . . . . .
C8 C 0.15452(10) 0.54365(9) 0.4283(7) 0.0358(8) Uani 1 1 d . . . . .
C6 C 0.11712(10) 0.49224(10) 0.7415(7) 0.0372(8) Uani 1 1 d . . . . .
C11 C 0.04791(10) 0.53441(10) 0.3108(7) 0.0393(9) Uani 1 1 d . . . . .
H11 H 0.036038 0.546526 0.203205 0.047 Uiso 1 1 calc R . . . .
C12 C 0.02198(10) 0.50570(9) 0.4868(7) 0.0355(8) Uani 1 1 d . . . . .
C1 C 0.18949(10) 0.57142(10) 0.2882(8) 0.0438(9) Uani 1 1 d . . . . .
H1 H 0.187388 0.587663 0.152489 0.053 Uiso 1 1 calc R . . . .
C13 C 0.11267(11) 0.58052(10) 0.0576(7) 0.0426(9) Uani 1 1 d . . . . .
H13A H 0.133185 0.606832 0.136792 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.092124 0.584475 -0.038002 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.126599 0.571022 -0.063133 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.10748(11) 0.46043(10) 0.9503(7) 0.0416(9) Uani 1 1 d . . . . .
H14A H 0.080272 0.452763 1.028645 0.050 Uiso 1 1 calc R . . . .
H14B H 0.128645 0.472901 1.089607 0.050 Uiso 1 1 calc R . . . .
C4 C 0.19628(11) 0.52313(11) 0.6862(7) 0.0445(9) Uani 1 1 d . . . . .
H4 H 0.198667 0.506941 0.821082 0.053 Uiso 1 1 calc R . . . .
C3 C 0.23089(11) 0.55152(11) 0.5469(8) 0.0476(10) Uani 1 1 d . . . . .
H3 H 0.257225 0.554762 0.587855 0.057 Uiso 1 1 calc R . . . .
C2 C 0.22777(11) 0.57514(11) 0.3498(8) 0.0496(10) Uani 1 1 d . . . . .
H2 H 0.251835 0.594059 0.255379 0.059 Uiso 1 1 calc R . . . .
C15 C 0.10629(12) 0.42090(11) 0.8508(8) 0.0513(10) Uani 1 1 d . . . . .
H15A H 0.133585 0.428553 0.774035 0.062 Uiso 1 1 calc R . . . .
H15B H 0.101711 0.402376 1.001109 0.062 Uiso 1 1 calc R . . . .
C16 C 0.07344(14) 0.39774(12) 0.6517(9) 0.0630(12) Uani 1 1 d . . . . .
H16A H 0.078084 0.416272 0.501363 0.076 Uiso 1 1 calc R . . . .
H16B H 0.046173 0.390208 0.728442 0.076 Uiso 1 1 calc R . . . .
C17 C 0.07198(15) 0.35813(12) 0.5520(9) 0.0728(13) Uani 1 1 d . . . . .
H17A H 0.050755 0.345404 0.415960 0.109 Uiso 1 1 calc GR . . . .
H17B H 0.065207 0.338605 0.696939 0.109 Uiso 1 1 calc GR . . . .
H17C H 0.099051 0.365118 0.479411 0.109 Uiso 1 1 calc GR . . . .


_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 C9 1.739(3) . ?
S1 C12 1.740(3) . ?
C9 C7 1.465(4) . ?
C9 C6 1.361(4) . ?
C7 C10 1.369(4) . ?
C7 C8 1.467(4) . ?
C5 C8 1.409(5) . ?
C5 C6 1.466(5) . ?
C5 C4 1.394(4) . ?
C10 C11 1.445(4) . ?
C10 C13 1.505(4) . ?
C8 C1 1.391(5) . ?
C6 C14 1.501(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(5) . ?
C12 C12 1.478(6) 10_566 ?
C1 H1 0.9500 . ?
C1 C2 1.399(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.538(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.388(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.382(5) . ?
C2 H2 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.492(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.537(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
C9 S1 C12 102.55(16) . . ?
C7 C9 S1 123.4(2) . . ?
C6 C9 S1 124.8(3) . . ?
C6 C9 C7 111.8(3) . . ?
C9 C7 C8 104.8(3) . . ?
C10 C7 C9 123.8(3) . . ?
C10 C7 C8 131.4(3) . . ?
C8 C5 C6 109.5(3) . . ?
C4 C5 C8 120.7(3) . . ?
C4 C5 C6 129.7(3) . . ?
C7 C10 C11 119.9(3) . . ?
C7 C10 C13 123.4(3) . . ?
C11 C10 C13 116.7(3) . . ?
C5 C8 C7 107.5(3) . . ?
C1 C8 C7 132.7(3) . . ?
C1 C8 C5 119.8(3) . . ?
C9 C6 C5 106.5(3) . . ?
C9 C6 C14 127.7(3) . . ?
C5 C6 C14 125.8(3) . . ?
C10 C11 H11 116.2 . . ?
C12 C11 C10 127.7(3) . . ?
C12 C11 H11 116.2 . . ?
C11 C12 S1 122.6(3) . . ?
C11 C12 C12 122.3(4) . 10_566 ?
C12 C12 S1 115.1(3) 10_566 . ?
C8 C1 H1 120.4 . . ?
C8 C1 C2 119.1(3) . . ?
C2 C1 H1 120.4 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 108.8 . . ?
C6 C14 H14B 108.8 . . ?
C6 C14 C15 113.6(3) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.7 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.8(3) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C15 C16 C17 114.1(4) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-1 2 0 1.093
0 3 0 1.894
-2 6 1 5.199
-1 7 1 5.748

_platon_squeeze_details          
;
TITL fd1_0m_a.res in R-3
CELL   37.2560   37.2560    5.1212     90.00     90.00    120.00
SPGR R-3
# Solvent Accessible Volume =       257
# Electrons Found in S.A.V. =        47
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.999 0.998 0.063 !       1.64 eA-3
C102 1.000 1.000 0.500 !       1.23 eA-3
C103 0.667 0.339 0.790 !       1.12 eA-3
C104 1.003 1.003 0.301 !       0.87 eA-3
C105 0.999 0.967 0.957 !       0.78 eA-3
Q106 0.329 0.413 0.488 !       0.78 eA-3
C107 0.972 0.998 0.920 !       0.78 eA-3
C108 0.651 0.340 0.563 !       0.72 eA-3
Q109 0.563 0.929 0.697 !       0.55 eA-3
Q110 0.485 0.486 0.497 !       0.53 eA-3
Q111 0.134 0.710 0.128 !       0.51 eA-3
Q112 0.299 0.655 0.068 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.003 85 16 ' '
2 0.333 0.667 0.733 86 16 ' '
3 0.667 0.333 0.399 86 16 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_230722ck1
_database_code_depnum_ccdc_archive 'CCDC 2310537'
loop_
_audit_author_name
_audit_author_address
'Yangzhe Su'
;Fudan University
China
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_audit_creation_date             2023-08-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 S'
_chemical_formula_sum            'C30 H22 S'
_chemical_formula_weight         414.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
_chemical_oxdiff_usercomment     'HYL ORGANIC'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.9168(3)
_cell_length_b                   5.12150(10)
_cell_length_c                   80.8465(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.323(2)
_cell_angle_gamma                90
_cell_volume                     6171.3(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.4570
_cell_measurement_theta_min      3.6110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            22991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        63.994
_diffrn_reflns_theta_max         63.994
_diffrn_reflns_theta_min         3.202
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  20.26   0.38    1.50    --    0.00 -57.00 -30.00  277
  2  ω     54.00 144.82   0.38    6.00    --   87.20  30.00 -60.00  239
  3  ω     73.00 124.30   0.38    6.00    --   87.20  45.00   0.00  135
  4  ω    129.00 176.50   0.38    6.00    --   87.20  45.00   0.00  125
  5  ω     24.00 109.12   0.38    6.00    --   87.20 -82.00  90.00  224
  6  ω      6.00  32.22   0.38    6.00    --   87.20 -77.00-180.00   69
  7  ω     59.00 111.82   0.38    6.00    --   87.20 -77.00-180.00  139
  8  ω      1.00  90.30   0.38    6.00    --   87.20 -61.00  90.00  235
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0760338000
_diffrn_orient_matrix_UB_12      0.0514969000
_diffrn_orient_matrix_UB_13      -0.0130590000
_diffrn_orient_matrix_UB_21      -0.0528774000
_diffrn_orient_matrix_UB_22      0.1485721000
_diffrn_orient_matrix_UB_23      0.0129965000
_diffrn_orient_matrix_UB_31      0.0459610000
_diffrn_orient_matrix_UB_32      0.2563767000
_diffrn_orient_matrix_UB_33      -0.0049187000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7600
_reflns_number_total             10092
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         10092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+17.2376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1717
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01B(H01A,H01B), C01E(H01C,H01E), C01K(H01G,H01H), C023(H02N,H02O), C026(H02A,
 H02B), C02C(H02E,H02F), C02E(H02Q,H02R), C02G(H02G,H02H), C02J(H02T,H02U)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00M(H00M), C00R(H00R), C00V(H00V), C00Y(H00Y), C010(H010),
 C011(H011), C017(H017), C019(H019), C01C(H01O), C01D(H01D), C01F(H01F),
 C01I(H01I), C01J(H01J), C01N(H01N), C01O(H01R), C01P(H01P), C01Q(H01Q),
 C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C024(H024), C025(H025),
 C027(H027), C028(H028), C029(H029), C02A(H02C), C02B(H02D), C02D(H02P),
 C02F(H02S), C02H(H02I), C02I(H02J)
2.c Idealised Me refined as rotating group:
 C01R(H01K,H01L,H01M), C02K(H02K,H02L,H02M), C02L(H02V,H02W,H02X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S001 S 0.05450(7) 0.6017(2) 0.41199(2) 0.0225(3) Uani 1 1 d . . . . .
S002 S 0.70647(7) 0.4839(2) 0.43864(2) 0.0229(3) Uani 1 1 d . . . . .
S003 S 0.28950(7) 0.5871(2) 0.23559(2) 0.0264(3) Uani 1 1 d . . . . .
C004 C 0.5202(2) -0.0569(8) 0.42928(5) 0.0200(9) Uani 1 1 d . . . . .
C005 C 0.5774(2) 0.1495(8) 0.42369(5) 0.0192(9) Uani 1 1 d . . . . .
C006 C 0.7019(2) 0.5731(8) 0.41827(5) 0.0203(9) Uani 1 1 d . . . . .
C007 C 0.4615(3) -0.2220(9) 0.41973(5) 0.0233(10) Uani 1 1 d . . . . .
H007 H 0.455033 -0.202171 0.408060 0.028 Uiso 1 1 calc R U . . .
C008 C 0.4205(3) -0.4368(8) 0.44511(5) 0.0214(9) Uani 1 1 d . . . . .
C009 C 0.7561(3) 0.7800(9) 0.41124(5) 0.0225(10) Uani 1 1 d . . . . .
C00A C 0.1443(3) 0.5560(9) 0.39910(5) 0.0227(10) Uani 1 1 d . . . . .
C00B C 0.0649(3) 0.8390(9) 0.21249(5) 0.0225(10) Uani 1 1 d . . . . .
C00C C 0.1432(3) 0.0355(9) 0.44250(5) 0.0202(9) Uani 1 1 d . . . . .
C00D C 0.0222(3) 0.3265(9) 0.44136(5) 0.0213(9) Uani 1 1 d . . . . .
C00E C 0.0648(3) 0.1210(9) 0.45031(5) 0.0212(9) Uani 1 1 d . . . . .
C00F C 0.1492(3) 0.1992(9) 0.42752(5) 0.0221(10) Uani 1 1 d . . . . .
C00G C 0.0771(3) 0.3715(9) 0.42693(5) 0.0206(9) Uani 1 1 d . . . . .
C00H C 0.6253(3) 0.2417(9) 0.43889(5) 0.0209(9) Uani 1 1 d . . . . .
C00I C 0.6599(3) 0.6113(9) 0.39055(5) 0.0211(9) Uani 1 1 d . . . . .
C00J C 0.7604(3) 0.9789(9) 0.38328(5) 0.0226(10) Uani 1 1 d . . . . .
C00K C 0.4777(3) -0.2692(9) 0.45509(5) 0.0233(10) Uani 1 1 d . . . . .
C00L C 0.1451(3) 0.9422(9) 0.23684(5) 0.0229(10) Uani 1 1 d . . . . .
C00M C 0.5871(3) 0.2518(9) 0.40839(5) 0.0207(9) Uani 1 1 d . . . . .
H00M H 0.554095 0.178896 0.399207 0.025 Uiso 1 1 calc R U . . .
C00N C 0.2425(3) 0.5857(9) 0.37834(5) 0.0218(9) Uani 1 1 d . . . . .
C00O C 0.5976(3) 0.1081(9) 0.45242(5) 0.0223(9) Uani 1 1 d . . . . .
C00P C 0.6454(3) 0.4655(9) 0.40580(5) 0.0211(9) Uani 1 1 d . . . . .
C00Q C 0.2924(3) 0.6459(9) 0.36396(5) 0.0222(10) Uani 1 1 d . . . . .
C00R C 0.3712(3) -0.6322(9) 0.45308(6) 0.0254(10) Uani 1 1 d . . . . .
H00R H 0.335552 -0.749642 0.446522 0.030 Uiso 1 1 calc R U . . .
C00S C 0.1433(3) 0.6644(9) 0.21371(5) 0.0250(10) Uani 1 1 d . . . . .
C00T C 0.5296(2) -0.0782(9) 0.44653(5) 0.0203(9) Uani 1 1 d . . . . .
C00U C 0.3025(3) 1.0659(9) 0.27453(5) 0.0243(10) Uani 1 1 d . . . . .
C00V C 0.8563(3) 1.1356(9) 0.40598(6) 0.0265(10) Uani 1 1 d . . . . .
H00V H 0.901367 1.253584 0.409951 0.032 Uiso 1 1 calc R U . . .
C00W C 0.2732(3) 0.3801(9) 0.38878(5) 0.0233(10) Uani 1 1 d . . . . .
C00X C 0.7286(3) 0.7957(9) 0.39434(5) 0.0206(9) Uani 1 1 d . . . . .
C00Y C 0.3730(3) -0.6574(9) 0.46986(6) 0.0256(10) Uani 1 1 d . . . . .
H00Y H 0.339208 -0.791123 0.474852 0.031 Uiso 1 1 calc R U . . .
C00Z C -0.0700(3) 1.0684(9) 0.20223(5) 0.0241(10) Uani 1 1 d . . . . .
C010 C 0.1924(3) -0.1610(9) 0.44978(5) 0.0236(10) Uani 1 1 d . . . . .
H010 H 0.244888 -0.224586 0.444843 0.028 Uiso 1 1 calc R U . . .
C011 C 0.8288(3) 1.1494(9) 0.38972(6) 0.0259(10) Uani 1 1 d . . . . .
H011 H 0.855350 1.273061 0.382655 0.031 Uiso 1 1 calc R U . . .
C012 C 0.4454(3) 0.9581(9) 0.28996(5) 0.0266(10) Uani 1 1 d . . . . .
C013 C 0.0354(3) 0.0173(9) 0.46512(5) 0.0248(10) Uani 1 1 d . . . . .
C014 C 0.3823(3) 0.9204(9) 0.27695(5) 0.0235(10) Uani 1 1 d . . . . .
C015 C 0.2129(3) 0.3550(9) 0.40226(5) 0.0207(9) Uani 1 1 d . . . . .
C016 C 0.3909(3) 0.7300(10) 0.26444(5) 0.0266(10) Uani 1 1 d . . . . .
C017 C -0.1495(3) 0.9405(9) 0.17667(6) 0.0284(11) Uani 1 1 d . . . . .
H017 H -0.196880 0.966900 0.168630 0.034 Uiso 1 1 calc R U . . .
C018 C 0.3699(3) 0.4880(9) 0.36090(5) 0.0240(10) Uani 1 1 d . . . . .
C019 C 0.3497(3) 0.2306(9) 0.38565(5) 0.0230(10) Uani 1 1 d . . . . .
H019 H 0.368805 0.095480 0.393035 0.028 Uiso 1 1 calc R U . . .
C01A C -0.0068(3) 0.8626(9) 0.20016(5) 0.0226(10) Uani 1 1 d . . . . .
C01B C 0.7420(3) -0.0270(9) 0.49285(5) 0.0245(10) Uani 1 1 d . . . . .
H01A H 0.781251 0.128838 0.492640 0.029 Uiso 1 1 calc R U . . .
H01B H 0.693794 0.009073 0.500590 0.029 Uiso 1 1 calc R U . . .
C01C C 0.4254(3) 1.1609(10) 0.30131(6) 0.0289(11) Uani 1 1 d . . . . .
H01O H 0.466002 1.198106 0.310358 0.035 Uiso 1 1 calc R U . . .
C01D C 0.4148(3) -0.4089(9) 0.42766(5) 0.0255(10) Uani 1 1 d . . . . .
H01D H 0.377242 -0.524225 0.421314 0.031 Uiso 1 1 calc R U . . .
C01E C 0.6377(3) 0.1498(9) 0.46967(5) 0.0225(10) Uani 1 1 d . . . . .
H01C H 0.588487 0.166849 0.477454 0.027 Uiso 1 1 calc R U . . .
H01E H 0.671746 0.315777 0.469915 0.027 Uiso 1 1 calc R U . . .
C01F C 0.2152(3) 0.1879(9) 0.41526(5) 0.0222(10) Uani 1 1 d . . . . .
H01F H 0.261625 0.061020 0.416226 0.027 Uiso 1 1 calc R U . . .
C01G C 0.2578(3) 0.9648(9) 0.25923(5) 0.0237(10) Uani 1 1 d . . . . .
C01H C 0.0668(3) 1.0049(10) 0.22636(5) 0.0266(10) Uani 1 1 d . . . . .
C01I C 0.4760(3) -0.2984(9) 0.47247(5) 0.0244(10) Uani 1 1 d . . . . .
H01I H 0.511320 -0.184629 0.479345 0.029 Uiso 1 1 calc R U . . .
C01J C 0.4249(3) -0.4857(10) 0.47971(6) 0.0278(11) Uani 1 1 d . . . . .
H01J H 0.424788 -0.498981 0.491433 0.033 Uiso 1 1 calc R U . . .
C01K C 0.7002(3) -0.0717(9) 0.47559(5) 0.0241(10) Uani 1 1 d . . . . .
H01G H 0.665819 -0.237039 0.475554 0.029 Uiso 1 1 calc R U . . .
H01H H 0.748705 -0.091063 0.467675 0.029 Uiso 1 1 calc R U . . .
C01L C 0.1607(3) 0.6950(9) 0.38499(5) 0.0233(10) Uani 1 1 d . . . . .
C01M C 0.3102(3) 0.7641(9) 0.25333(5) 0.0245(10) Uani 1 1 d . . . . .
C01N C 0.1639(3) -0.2681(10) 0.46482(5) 0.0275(11) Uani 1 1 d . . . . .
H01N H 0.199028 -0.402129 0.469978 0.033 Uiso 1 1 calc R U . . .
C01O C 0.3474(3) 1.3032(10) 0.29919(6) 0.0291(11) Uani 1 1 d . . . . .
H01R H 0.335248 1.436236 0.306973 0.035 Uiso 1 1 calc R U . . .
C01P C -0.0556(3) 0.4311(10) 0.44726(5) 0.0268(10) Uani 1 1 d . . . . .
H01P H -0.086870 0.566975 0.441473 0.032 Uiso 1 1 calc R U . . .
C01Q C 0.2713(3) 0.8493(9) 0.35265(5) 0.0255(10) Uani 1 1 d . . . . .
H01Q H 0.221166 0.958277 0.354542 0.031 Uiso 1 1 calc R U . . .
C01R C 0.7967(3) -0.2582(9) 0.49921(5) 0.0262(10) Uani 1 1 d . . . . .
H01K H 0.844917 -0.294035 0.491657 0.039 Uiso 1 1 calc R U . . .
H01L H 0.757747 -0.411800 0.499832 0.039 Uiso 1 1 calc R U . . .
H01M H 0.822612 -0.218358 0.510250 0.039 Uiso 1 1 calc R U . . .
C01S C 0.1762(3) 1.0534(9) 0.25115(5) 0.0242(10) Uani 1 1 d . . . . .
H01S H 0.143530 1.191960 0.255883 0.029 Uiso 1 1 calc R U . . .
C01T C 0.1893(3) 0.7309(9) 0.22813(5) 0.0236(10) Uani 1 1 d . . . . .
C01U C 0.0015(3) 1.2010(9) 0.22842(5) 0.0259(10) Uani 1 1 d . . . . .
H01U H 0.003518 1.307969 0.238031 0.031 Uiso 1 1 calc R U . . .
C01V C 0.8213(3) 0.9547(9) 0.41726(6) 0.0245(10) Uani 1 1 d . . . . .
H01V H 0.841449 0.952426 0.428558 0.029 Uiso 1 1 calc R U . . .
C01W C 0.0876(3) -0.1871(9) 0.47232(5) 0.0264(10) Uani 1 1 d . . . . .
H01W H 0.070087 -0.267734 0.482262 0.032 Uiso 1 1 calc R U . . .
C01X C 0.6217(3) 0.6135(10) 0.37484(5) 0.0276(10) Uani 1 1 d . . . . .
H01X H 0.575623 0.492914 0.371737 0.033 Uiso 1 1 calc R U . . .
C01Y C 0.3961(3) 0.2825(10) 0.37186(5) 0.0266(10) Uani 1 1 d . . . . .
H01Y H 0.446905 0.179201 0.369515 0.032 Uiso 1 1 calc R U . . .
C01Z C -0.0193(3) 0.6968(10) 0.18629(5) 0.0277(11) Uani 1 1 d . . . . .
H01Z H 0.021308 0.556656 0.184781 0.033 Uiso 1 1 calc R U . . .
C020 C 0.2839(3) 1.2585(10) 0.28570(5) 0.0291(11) Uani 1 1 d . . . . .
H020 H 0.230508 1.359095 0.284532 0.035 Uiso 1 1 calc R U . . .
C021 C 0.6525(3) 0.8007(9) 0.36319(6) 0.0282(11) Uani 1 1 d . . . . .
H021 H 0.625182 0.803589 0.352366 0.034 Uiso 1 1 calc R U . . .
C022 C 0.5220(3) 0.7918(10) 0.28999(6) 0.0302(11) Uani 1 1 d . . . . .
H022 H 0.567755 0.808960 0.298440 0.036 Uiso 1 1 calc R U . . .
C023 C 0.2932(3) 0.7709(10) 0.18997(5) 0.0290(11) Uani 1 1 d . . . . .
H02N H 0.338447 0.681984 0.197275 0.035 Uiso 1 1 calc R U . . .
H02O H 0.270504 0.923607 0.196039 0.035 Uiso 1 1 calc R U . . .
C024 C -0.0445(3) 0.1323(10) 0.47102(5) 0.0271(10) Uani 1 1 d . . . . .
H024 H -0.068140 0.072539 0.481071 0.032 Uiso 1 1 calc R U . . .
C025 C -0.1402(3) 1.1041(10) 0.18999(5) 0.0279(10) Uani 1 1 d . . . . .
H025 H -0.181267 1.244039 0.191103 0.034 Uiso 1 1 calc R U . . .
C026 C 0.1015(3) 0.9112(9) 0.37809(5) 0.0250(10) Uani 1 1 d . . . . .
H02A H 0.139938 1.058663 0.374864 0.030 Uiso 1 1 calc R U . . .
H02B H 0.062928 0.974071 0.386950 0.030 Uiso 1 1 calc R U . . .
C027 C -0.0645(3) 1.2346(10) 0.21640(5) 0.0279(11) Uani 1 1 d . . . . .
H027 H -0.107253 1.370281 0.217481 0.034 Uiso 1 1 calc R U . . .
C028 C 0.4645(3) 0.5714(10) 0.26480(6) 0.0312(11) Uani 1 1 d . . . . .
H028 H 0.471747 0.441601 0.256563 0.037 Uiso 1 1 calc R U . . .
C029 C 0.7195(3) 0.9756(9) 0.36699(5) 0.0275(10) Uani 1 1 d . . . . .
H029 H 0.738810 1.094366 0.358842 0.033 Uiso 1 1 calc R U . . .
C02A C 0.4179(3) 0.5386(10) 0.34654(5) 0.0294(11) Uani 1 1 d . . . . .
H02C H 0.467732 0.430909 0.344223 0.035 Uiso 1 1 calc R U . . .
C02B C 0.3212(3) 0.8944(10) 0.33894(5) 0.0299(11) Uani 1 1 d . . . . .
H02D H 0.305289 1.032769 0.331569 0.036 Uiso 1 1 calc R U . . .
C02C C 0.0410(3) 0.8312(9) 0.36299(5) 0.0266(10) Uani 1 1 d . . . . .
H02E H 0.010168 0.988917 0.358529 0.032 Uiso 1 1 calc R U . . .
H02F H 0.079402 0.762962 0.354278 0.032 Uiso 1 1 calc R U . . .
C02D C -0.0893(3) 0.7348(10) 0.17491(6) 0.0307(11) Uani 1 1 d . . . . .
H02P H -0.096714 0.619518 0.165751 0.037 Uiso 1 1 calc R U . . .
C02E C 0.2157(3) 0.5840(10) 0.18610(5) 0.0281(10) Uani 1 1 d . . . . .
H02Q H 0.237369 0.440124 0.179118 0.034 Uiso 1 1 calc R U . . .
H02R H 0.168253 0.678284 0.179600 0.034 Uiso 1 1 calc R U . . .
C02F C 0.5299(3) 0.6064(10) 0.27781(6) 0.0323(11) Uani 1 1 d . . . . .
H02S H 0.581370 0.497089 0.278143 0.039 Uiso 1 1 calc R U . . .
C02G C -0.0291(3) 0.6272(10) 0.36666(5) 0.0281(11) Uani 1 1 d . . . . .
H02G H -0.066299 0.690881 0.375701 0.034 Uiso 1 1 calc R U . . .
H02H H 0.001241 0.465098 0.370509 0.034 Uiso 1 1 calc R U . . .
C02H C 0.3952(3) 0.7369(10) 0.33587(5) 0.0303(11) Uani 1 1 d . . . . .
H02I H 0.429587 0.767546 0.326424 0.036 Uiso 1 1 calc R U . . .
C02I C -0.0874(3) 0.3294(10) 0.46222(5) 0.0296(11) Uani 1 1 d . . . . .
H02J H -0.140853 0.400393 0.466384 0.035 Uiso 1 1 calc R U . . .
C02J C 0.1744(3) 0.4660(9) 0.20162(5) 0.0283(11) Uani 1 1 d . . . . .
H02T H 0.122870 0.354856 0.198084 0.034 Uiso 1 1 calc R U . . .
H02U H 0.219677 0.352277 0.207302 0.034 Uiso 1 1 calc R U . . .
C02K C -0.0902(3) 0.5656(11) 0.35139(6) 0.0380(13) Uani 1 1 d . . . . .
H02K H -0.054032 0.495184 0.342580 0.057 Uiso 1 1 calc R U . . .
H02L H -0.120216 0.725847 0.347511 0.057 Uiso 1 1 calc R U . . .
H02M H -0.135376 0.436614 0.354348 0.057 Uiso 1 1 calc R U . . .
C02L C 0.3380(3) 0.8659(11) 0.17440(6) 0.0362(12) Uani 1 1 d . . . . .
H02V H 0.293980 0.958770 0.167266 0.054 Uiso 1 1 calc R U . . .
H02W H 0.361369 0.715712 0.168411 0.054 Uiso 1 1 calc R U . . .
H02X H 0.387557 0.983927 0.177541 0.054 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
S001 C00A 1.746(4) . ?
S001 C00G 1.712(4) . ?
S002 C006 1.707(4) . ?
S002 C00H 1.734(5) . ?
S003 C01M 1.714(5) . ?
S003 C01T 1.751(4) . ?
C004 C005 1.442(6) . ?
C004 C007 1.422(6) . ?
C004 C00T 1.400(6) . ?
C005 C00H 1.474(6) . ?
C005 C00M 1.357(6) . ?
C006 C009 1.462(6) . ?
C006 C00P 1.401(6) . ?
C007 H007 0.9500 . ?
C007 C01D 1.359(6) . ?
C008 C00K 1.435(6) . ?
C008 C00R 1.413(6) . ?
C008 C01D 1.417(6) . ?
C009 C00X 1.413(6) . ?
C009 C01V 1.394(6) . ?
C00A C015 1.467(6) . ?
C00A C01L 1.375(6) . ?
C00B C00S 1.471(6) . ?
C00B C01A 1.438(6) . ?
C00B C01H 1.406(6) . ?
C00C C00E 1.420(6) . ?
C00C C00F 1.478(6) . ?
C00C C010 1.365(6) . ?
C00D C00E 1.414(6) . ?
C00D C00G 1.470(6) . ?
C00D C01P 1.382(6) . ?
C00E C013 1.397(6) . ?
C00F C00G 1.390(6) . ?
C00F C01F 1.427(6) . ?
C00H C00O 1.368(6) . ?
C00I C00P 1.465(6) . ?
C00I C00X 1.417(6) . ?
C00I C01X 1.371(6) . ?
C00J C00X 1.392(6) . ?
C00J C011 1.426(6) . ?
C00J C029 1.428(6) . ?
C00K C00T 1.442(6) . ?
C00K C01I 1.414(6) . ?
C00L C01H 1.451(6) . ?
C00L C01S 1.355(6) . ?
C00L C01T 1.463(6) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.419(6) . ?
C00N C00Q 1.438(6) . ?
C00N C00W 1.414(6) . ?
C00N C01L 1.465(6) . ?
C00O C00T 1.459(6) . ?
C00O C01E 1.510(6) . ?
C00Q C018 1.440(6) . ?
C00Q C01Q 1.413(6) . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.362(6) . ?
C00S C01T 1.372(6) . ?
C00S C02J 1.497(6) . ?
C00U C014 1.411(6) . ?
C00U C01G 1.476(6) . ?
C00U C020 1.373(6) . ?
C00V H00V 0.9500 . ?
C00V C011 1.363(6) . ?
C00V C01V 1.415(6) . ?
C00W C015 1.447(6) . ?
C00W C019 1.407(6) . ?
C00Y H00Y 0.9500 . ?
C00Y C01J 1.399(7) . ?
C00Z C01A 1.428(6) . ?
C00Z C025 1.422(6) . ?
C00Z C027 1.427(6) . ?
C010 H010 0.9500 . ?
C010 C01N 1.416(6) . ?
C011 H011 0.9500 . ?
C012 C014 1.396(6) . ?
C012 C01C 1.425(7) . ?
C012 C022 1.426(6) . ?
C013 C01W 1.416(6) . ?
C013 C024 1.428(6) . ?
C014 C016 1.414(6) . ?
C015 C01F 1.355(6) . ?
C016 C01M 1.483(6) . ?
C016 C028 1.366(6) . ?
C017 H017 0.9500 . ?
C017 C025 1.367(6) . ?
C017 C02D 1.396(7) . ?
C018 C01Y 1.420(6) . ?
C018 C02A 1.413(6) . ?
C019 H019 0.9500 . ?
C019 C01Y 1.362(6) . ?
C01A C01Z 1.413(6) . ?
C01B H01A 0.9900 . ?
C01B H01B 0.9900 . ?
C01B C01K 1.523(6) . ?
C01B C01R 1.515(6) . ?
C01C H01O 0.9500 . ?
C01C C01O 1.377(6) . ?
C01D H01D 0.9500 . ?
C01E H01C 0.9900 . ?
C01E H01E 0.9900 . ?
C01E C01K 1.533(6) . ?
C01F H01F 0.9500 . ?
C01G C01M 1.388(6) . ?
C01G C01S 1.431(6) . ?
C01H C01U 1.413(6) . ?
C01I H01I 0.9500 . ?
C01I C01J 1.371(6) . ?
C01J H01J 0.9500 . ?
C01K H01G 0.9900 . ?
C01K H01H 0.9900 . ?
C01L C026 1.509(6) . ?
C01N H01N 0.9500 . ?
C01N C01W 1.374(6) . ?
C01O H01R 0.9500 . ?
C01O C020 1.434(6) . ?
C01P H01P 0.9500 . ?
C01P C02I 1.416(6) . ?
C01Q H01Q 0.9500 . ?
C01Q C02B 1.380(6) . ?
C01R H01K 0.9800 . ?
C01R H01L 0.9800 . ?
C01R H01M 0.9800 . ?
C01S H01S 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C027 1.366(6) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C021 1.433(6) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C02D 1.377(6) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C029 1.368(6) . ?
C022 H022 0.9500 . ?
C022 C02F 1.377(7) . ?
C023 H02N 0.9900 . ?
C023 H02O 0.9900 . ?
C023 C02E 1.524(6) . ?
C023 C02L 1.529(6) . ?
C024 H024 0.9500 . ?
C024 C02I 1.378(7) . ?
C025 H025 0.9500 . ?
C026 H02A 0.9900 . ?
C026 H02B 0.9900 . ?
C026 C02C 1.544(6) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02F 1.416(6) . ?
C029 H029 0.9500 . ?
C02A H02C 0.9500 . ?
C02A C02H 1.366(7) . ?
C02B H02D 0.9500 . ?
C02B C02H 1.397(7) . ?
C02C H02E 0.9900 . ?
C02C H02F 0.9900 . ?
C02C C02G 1.516(6) . ?
C02D H02P 0.9500 . ?
C02E H02Q 0.9900 . ?
C02E H02R 0.9900 . ?
C02E C02J 1.543(6) . ?
C02F H02S 0.9500 . ?
C02G H02G 0.9900 . ?
C02G H02H 0.9900 . ?
C02G C02K 1.537(6) . ?
C02H H02I 0.9500 . ?
C02I H02J 0.9500 . ?
C02J H02T 0.9900 . ?
C02J H02U 0.9900 . ?
C02K H02K 0.9800 . ?
C02K H02L 0.9800 . ?
C02K H02M 0.9800 . ?
C02L H02V 0.9800 . ?
C02L H02W 0.9800 . ?
C02L H02X 0.9800 . ?

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
C00G S001 C00A 101.2(2) . . ?
C006 S002 C00H 101.7(2) . . ?
C01M S003 C01T 100.8(2) . . ?
C007 C004 C005 128.7(4) . . ?
C00T C004 C005 109.4(4) . . ?
C00T C004 C007 121.9(4) . . ?
C004 C005 C00H 104.3(4) . . ?
C00M C005 C004 130.9(4) . . ?
C00M C005 C00H 124.8(4) . . ?
C009 C006 S002 124.6(3) . . ?
C00P C006 S002 126.0(3) . . ?
C00P C006 C009 109.4(4) . . ?
C004 C007 H007 120.7 . . ?
C01D C007 C004 118.6(4) . . ?
C01D C007 H007 120.7 . . ?
C00R C008 C00K 118.4(4) . . ?
C00R C008 C01D 120.9(4) . . ?
C01D C008 C00K 120.7(4) . . ?
C00X C009 C006 105.9(4) . . ?
C01V C009 C006 135.9(4) . . ?
C01V C009 C00X 118.2(4) . . ?
C015 C00A S001 122.5(3) . . ?
C01L C00A S001 126.4(3) . . ?
C01L C00A C015 111.2(4) . . ?
C01A C00B C00S 131.7(4) . . ?
C01H C00B C00S 108.9(4) . . ?
C01H C00B C01A 119.5(4) . . ?
C00E C00C C00F 105.6(4) . . ?
C010 C00C C00E 118.3(4) . . ?
C010 C00C C00F 136.2(4) . . ?
C00E C00D C00G 105.6(4) . . ?
C01P C00D C00E 118.6(4) . . ?
C01P C00D C00G 135.8(4) . . ?
C00D C00E C00C 111.3(4) . . ?
C013 C00E C00C 123.9(4) . . ?
C013 C00E C00D 124.8(4) . . ?
C00G C00F C00C 108.4(3) . . ?
C00G C00F C01F 123.8(4) . . ?
C01F C00F C00C 127.8(4) . . ?
C00D C00G S001 124.6(3) . . ?
C00F C00G S001 126.3(3) . . ?
C00F C00G C00D 109.2(4) . . ?
C005 C00H S002 122.3(3) . . ?
C00O C00H S002 126.9(3) . . ?
C00O C00H C005 110.8(4) . . ?
C00X C00I C00P 106.7(4) . . ?
C01X C00I C00P 135.5(4) . . ?
C01X C00I C00X 117.7(4) . . ?
C00X C00J C011 115.8(4) . . ?
C00X C00J C029 116.1(4) . . ?
C011 C00J C029 128.0(4) . . ?
C008 C00K C00T 117.0(4) . . ?
C01I C00K C008 117.5(4) . . ?
C01I C00K C00T 125.5(4) . . ?
C01H C00L C01T 104.5(4) . . ?
C01S C00L C01H 130.2(4) . . ?
C01S C00L C01T 125.2(4) . . ?
C005 C00M H00M 119.3 . . ?
C005 C00M C00P 121.4(4) . . ?
C00P C00M H00M 119.3 . . ?
C00Q C00N C01L 132.8(4) . . ?
C00W C00N C00Q 118.5(4) . . ?
C00W C00N C01L 108.6(4) . . ?
C00H C00O C00T 107.1(4) . . ?
C00H C00O C01E 123.1(4) . . ?
C00T C00O C01E 129.7(4) . . ?
C006 C00P C00I 107.5(4) . . ?
C006 C00P C00M 123.5(4) . . ?
C00M C00P C00I 129.0(4) . . ?
C00N C00Q C018 117.6(4) . . ?
C01Q C00Q C00N 124.9(4) . . ?
C01Q C00Q C018 117.5(4) . . ?
C008 C00R H00R 118.9 . . ?
C00Y C00R C008 122.1(4) . . ?
C00Y C00R H00R 118.9 . . ?
C00B C00S C02J 129.5(4) . . ?
C01T C00S C00B 106.0(4) . . ?
C01T C00S C02J 124.4(4) . . ?
C004 C00T C00K 119.8(4) . . ?
C004 C00T C00O 108.3(4) . . ?
C00K C00T C00O 131.8(4) . . ?
C014 C00U C01G 106.3(4) . . ?
C020 C00U C014 118.7(4) . . ?
C020 C00U C01G 135.0(4) . . ?
C011 C00V H00V 118.3 . . ?
C011 C00V C01V 123.4(4) . . ?
C01V C00V H00V 118.3 . . ?
C00N C00W C015 108.7(4) . . ?
C019 C00W C00N 122.9(4) . . ?
C019 C00W C015 128.4(4) . . ?
C009 C00X C00I 110.5(4) . . ?
C00J C00X C009 124.5(4) . . ?
C00J C00X C00I 124.9(4) . . ?
C00R C00Y H00Y 120.1 . . ?
C00R C00Y C01J 119.7(4) . . ?
C01J C00Y H00Y 120.1 . . ?
C025 C00Z C01A 118.9(4) . . ?
C025 C00Z C027 119.9(4) . . ?
C027 C00Z C01A 121.2(4) . . ?
C00C C010 H010 120.6 . . ?
C00C C010 C01N 118.7(4) . . ?
C01N C010 H010 120.7 . . ?
C00J C011 H011 119.9 . . ?
C00V C011 C00J 120.2(4) . . ?
C00V C011 H011 119.9 . . ?
C014 C012 C01C 115.7(4) . . ?
C014 C012 C022 115.8(4) . . ?
C01C C012 C022 128.5(4) . . ?
C00E C013 C01W 116.5(4) . . ?
C00E C013 C024 115.2(4) . . ?
C01W C013 C024 128.3(4) . . ?
C00U C014 C016 111.4(4) . . ?
C012 C014 C00U 124.8(4) . . ?
C012 C014 C016 123.8(4) . . ?
C00W C015 C00A 104.9(4) . . ?
C01F C015 C00A 125.1(4) . . ?
C01F C015 C00W 130.0(4) . . ?
C014 C016 C01M 104.9(4) . . ?
C028 C016 C014 119.4(4) . . ?
C028 C016 C01M 135.7(4) . . ?
C025 C017 H017 120.1 . . ?
C025 C017 C02D 119.8(4) . . ?
C02D C017 H017 120.1 . . ?
C01Y C018 C00Q 120.8(4) . . ?
C02A C018 C00Q 118.4(4) . . ?
C02A C018 C01Y 120.8(4) . . ?
C00W C019 H019 120.5 . . ?
C01Y C019 C00W 118.9(4) . . ?
C01Y C019 H019 120.5 . . ?
C00Z C01A C00B 117.2(4) . . ?
C01Z C01A C00B 124.7(4) . . ?
C01Z C01A C00Z 118.1(4) . . ?
H01A C01B H01B 107.8 . . ?
C01K C01B H01A 109.0 . . ?
C01K C01B H01B 109.0 . . ?
C01R C01B H01A 109.0 . . ?
C01R C01B H01B 109.0 . . ?
C01R C01B C01K 112.8(4) . . ?
C012 C01C H01O 119.9 . . ?
C01O C01C C012 120.2(4) . . ?
C01O C01C H01O 119.9 . . ?
C007 C01D C008 121.9(4) . . ?
C007 C01D H01D 119.0 . . ?
C008 C01D H01D 119.0 . . ?
C00O C01E H01C 108.9 . . ?
C00O C01E H01E 108.9 . . ?
C00O C01E C01K 113.4(4) . . ?
H01C C01E H01E 107.7 . . ?
C01K C01E H01C 108.9 . . ?
C01K C01E H01E 108.9 . . ?
C00F C01F H01F 119.5 . . ?
C015 C01F C00F 121.1(4) . . ?
C015 C01F H01F 119.5 . . ?
C01M C01G C00U 107.8(4) . . ?
C01M C01G C01S 124.0(4) . . ?
C01S C01G C00U 128.2(4) . . ?
C00B C01H C00L 108.7(4) . . ?
C00B C01H C01U 122.2(4) . . ?
C01U C01H C00L 129.1(4) . . ?
C00K C01I H01I 119.0 . . ?
C01J C01I C00K 122.1(4) . . ?
C01J C01I H01I 119.0 . . ?
C00Y C01J H01J 120.0 . . ?
C01I C01J C00Y 120.1(4) . . ?
C01I C01J H01J 120.0 . . ?
C01B C01K C01E 113.4(4) . . ?
C01B C01K H01G 108.9 . . ?
C01B C01K H01H 108.9 . . ?
C01E C01K H01G 108.9 . . ?
C01E C01K H01H 108.9 . . ?
H01G C01K H01H 107.7 . . ?
C00A C01L C00N 106.6(4) . . ?
C00A C01L C026 124.4(4) . . ?
C00N C01L C026 129.0(4) . . ?
C016 C01M S003 124.0(3) . . ?
C01G C01M S003 126.5(3) . . ?
C01G C01M C016 109.5(4) . . ?
C010 C01N H01N 118.5 . . ?
C01W C01N C010 123.1(4) . . ?
C01W C01N H01N 118.5 . . ?
C01C C01O H01R 118.7 . . ?
C01C C01O C020 122.6(4) . . ?
C020 C01O H01R 118.7 . . ?
C00D C01P H01P 121.1 . . ?
C00D C01P C02I 117.9(4) . . ?
C02I C01P H01P 121.1 . . ?
C00Q C01Q H01Q 119.0 . . ?
C02B C01Q C00Q 122.0(4) . . ?
C02B C01Q H01Q 119.0 . . ?
C01B C01R H01K 109.5 . . ?
C01B C01R H01L 109.5 . . ?
C01B C01R H01M 109.5 . . ?
H01K C01R H01L 109.5 . . ?
H01K C01R H01M 109.5 . . ?
H01L C01R H01M 109.5 . . ?
C00L C01S C01G 120.8(4) . . ?
C00L C01S H01S 119.6 . . ?
C01G C01S H01S 119.6 . . ?
C00L C01T S003 122.7(3) . . ?
C00S C01T S003 125.4(4) . . ?
C00S C01T C00L 111.9(4) . . ?
C01H C01U H01U 120.5 . . ?
C027 C01U C01H 119.0(4) . . ?
C027 C01U H01U 120.5 . . ?
C009 C01V C00V 117.8(4) . . ?
C009 C01V H01V 121.1 . . ?
C00V C01V H01V 121.1 . . ?
C013 C01W H01W 120.2 . . ?
C01N C01W C013 119.6(4) . . ?
C01N C01W H01W 120.2 . . ?
C00I C01X H01X 120.6 . . ?
C00I C01X C021 118.8(4) . . ?
C021 C01X H01X 120.6 . . ?
C018 C01Y H01Y 119.4 . . ?
C019 C01Y C018 121.3(4) . . ?
C019 C01Y H01Y 119.4 . . ?
C01A C01Z H01Z 119.4 . . ?
C02D C01Z C01A 121.1(4) . . ?
C02D C01Z H01Z 119.4 . . ?
C00U C020 C01O 118.0(4) . . ?
C00U C020 H020 121.0 . . ?
C01O C020 H020 121.0 . . ?
C01X C021 H021 118.6 . . ?
C029 C021 C01X 122.7(4) . . ?
C029 C021 H021 118.6 . . ?
C012 C022 H022 119.9 . . ?
C02F C022 C012 120.2(4) . . ?
C02F C022 H022 119.9 . . ?
H02N C023 H02O 107.8 . . ?
C02E C023 H02N 109.1 . . ?
C02E C023 H02O 109.1 . . ?
C02E C023 C02L 112.6(4) . . ?
C02L C023 H02N 109.1 . . ?
C02L C023 H02O 109.1 . . ?
C013 C024 H024 119.8 . . ?
C02I C024 C013 120.4(4) . . ?
C02I C024 H024 119.8 . . ?
C00Z C025 H025 119.4 . . ?
C017 C025 C00Z 121.2(4) . . ?
C017 C025 H025 119.4 . . ?
C01L C026 H02A 108.7 . . ?
C01L C026 H02B 108.7 . . ?
C01L C026 C02C 114.3(4) . . ?
H02A C026 H02B 107.6 . . ?
C02C C026 H02A 108.7 . . ?
C02C C026 H02B 108.7 . . ?
C00Z C027 H027 119.6 . . ?
C01U C027 C00Z 120.9(4) . . ?
C01U C027 H027 119.6 . . ?
C016 C028 H028 121.0 . . ?
C016 C028 C02F 118.0(5) . . ?
C02F C028 H028 121.0 . . ?
C00J C029 H029 120.1 . . ?
C021 C029 C00J 119.7(4) . . ?
C021 C029 H029 120.1 . . ?
C018 C02A H02C 118.9 . . ?
C02H C02A C018 122.3(4) . . ?
C02H C02A H02C 118.9 . . ?
C01Q C02B H02D 119.9 . . ?
C01Q C02B C02H 120.1(4) . . ?
C02H C02B H02D 119.9 . . ?
C026 C02C H02E 108.7 . . ?
C026 C02C H02F 108.7 . . ?
H02E C02C H02F 107.6 . . ?
C02G C02C C026 114.4(4) . . ?
C02G C02C H02E 108.7 . . ?
C02G C02C H02F 108.7 . . ?
C017 C02D H02P 119.6 . . ?
C01Z C02D C017 120.8(4) . . ?
C01Z C02D H02P 119.6 . . ?
C023 C02E H02Q 108.8 . . ?
C023 C02E H02R 108.8 . . ?
C023 C02E C02J 113.8(4) . . ?
H02Q C02E H02R 107.7 . . ?
C02J C02E H02Q 108.8 . . ?
C02J C02E H02R 108.8 . . ?
C022 C02F C028 122.9(4) . . ?
C022 C02F H02S 118.6 . . ?
C028 C02F H02S 118.6 . . ?
C02C C02G H02G 109.2 . . ?
C02C C02G H02H 109.2 . . ?
C02C C02G C02K 112.0(4) . . ?
H02G C02G H02H 107.9 . . ?
C02K C02G H02G 109.2 . . ?
C02K C02G H02H 109.2 . . ?
C02A C02H C02B 119.6(4) . . ?
C02A C02H H02I 120.2 . . ?
C02B C02H H02I 120.2 . . ?
C01P C02I H02J 118.5 . . ?
C024 C02I C01P 123.1(4) . . ?
C024 C02I H02J 118.5 . . ?
C00S C02J C02E 114.2(4) . . ?
C00S C02J H02T 108.7 . . ?
C00S C02J H02U 108.7 . . ?
C02E C02J H02T 108.7 . . ?
C02E C02J H02U 108.7 . . ?
H02T C02J H02U 107.6 . . ?
C02G C02K H02K 109.5 . . ?
C02G C02K H02L 109.5 . . ?
C02G C02K H02M 109.5 . . ?
H02K C02K H02L 109.5 . . ?
H02K C02K H02M 109.5 . . ?
H02L C02K H02M 109.5 . . ?
C023 C02L H02V 109.5 . . ?
C023 C02L H02W 109.5 . . ?
C023 C02L H02X 109.5 . . ?
H02V C02L H02W 109.5 . . ?
H02V C02L H02X 109.5 . . ?
H02W C02L H02X 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.651
####################################################################### 
# 
# 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_1120syz1_0m
_database_code_depnum_ccdc_archive 'CCDC 2310536'
loop_
_audit_author_name
_audit_author_address
'Yangzhe Su'
;Fudan University
China
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 S'
_chemical_formula_sum            'C27 H24 S'
_chemical_formula_weight         380.52
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0192(7)
_cell_length_b                   13.1986(7)
_cell_length_c                   13.5978(7)
_cell_angle_alpha                91.326(2)
_cell_angle_beta                 92.661(3)
_cell_angle_gamma                113.371(3)
_cell_volume                     1975.96(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3774
_cell_measurement_temperature    100
_cell_measurement_theta_max      63.67
_cell_measurement_theta_min      3.65
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.3919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1512 before and 0.0972 after correction.
The Ratio of minimum to maximum transmission is 0.5209.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14707
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        63.907
_diffrn_reflns_theta_max         63.907
_diffrn_reflns_theta_min         3.257
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5305
_reflns_number_total             6348
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.1065
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1324P)²+8.1061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2886
_refine_ls_wR_factor_ref         0.2967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C25(H25A,H25B), C50(H50A,H50B), C24(H24A,H24B), C26(H26A,
 H26B), C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C7(H7), C43(H43), C37(H37), C35(H35), C6(H6), C29(H29), C41(H41),
 C13(H13), C40(H40), C16(H16), C10(H10), C3(H3), C9(H9), C14(H14), C46(H46),
 C2(H2), C31(H31), C33(H33), C44(H44), C45(H45), C19(H19), C18(H18), C17(H17)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C5(H5A,H5B,H5C), C27(H27A,H27B,H27C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.79103(12) 0.24271(11) 0.93264(9) 0.0323(4) Uani 1 1 d . . . . .
S2 S 0.31075(12) 0.25191(11) 0.56773(9) 0.0314(4) Uani 1 1 d . . . . .
C48 C 0.6464(5) 0.4814(4) 0.5725(4) 0.0313(12) Uani 1 1 d . . . . .
C39 C 0.6022(5) 0.5225(4) 0.6510(4) 0.0306(12) Uani 1 1 d . . . . .
C005 C 0.4523(5) 0.3598(4) 0.5832(4) 0.0258(11) Uani 1 1 d . . . . .
C38 C 0.4772(5) 0.4474(4) 0.6604(4) 0.0313(12) Uani 1 1 d . . . . .
C30 C -0.1329(5) 0.0259(5) 0.6798(4) 0.0327(12) Uani 1 1 d . . . . .
C21 C 1.1257(5) 0.4721(5) 0.9198(4) 0.0330(12) Uani 1 1 d . . . . .
C11 C 0.9391(5) 0.4277(4) 0.8351(4) 0.0316(12) Uani 1 1 d . . . . .
C28 C 0.0723(5) 0.0797(5) 0.6287(4) 0.0338(12) Uani 1 1 d . . . . .
H28 H 0.130813 0.060235 0.597927 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2309(5) 0.2740(5) 0.6632(4) 0.0309(12) Uani 1 1 d . . . . .
C7 C 0.5451(5) 0.0591(5) 0.8682(4) 0.0343(12) Uani 1 1 d . . . . .
H7 H 0.609609 0.041989 0.895088 0.041 Uiso 1 1 calc R U . . .
C34 C 0.1061(5) 0.1879(5) 0.6673(4) 0.0321(12) Uani 1 1 d . . . . .
C51 C 0.6162(5) 0.2239(4) 0.4945(4) 0.0321(12) Uani 1 1 d . . . . .
H51A H 0.696706 0.270192 0.526711 0.039 Uiso 1 1 calc R U . . .
H51B H 0.565146 0.179011 0.545525 0.039 Uiso 1 1 calc R U . . .
C43 C 0.9620(5) 0.7015(5) 0.5818(4) 0.0358(12) Uani 1 1 d . . . . .
H43 H 1.009971 0.766005 0.621023 0.043 Uiso 1 1 calc R U . . .
C20 C 1.2518(5) 0.5355(4) 0.9421(4) 0.0320(12) Uani 1 1 d . . . . .
C37 C 0.3954(5) 0.4486(4) 0.7260(4) 0.0311(12) Uani 1 1 d . . . . .
H37 H 0.418558 0.508963 0.772860 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3317(5) -0.0012(5) 0.8224(4) 0.0342(12) Uani 1 1 d . . . . .
C25 C 1.1152(5) 0.2261(4) 0.9980(4) 0.0320(12) Uani 1 1 d . . . . .
H25A H 1.057327 0.175422 0.946827 0.038 Uiso 1 1 calc R U . . .
H25B H 1.190389 0.270720 0.965887 0.038 Uiso 1 1 calc R U . . .
C12 C 1.0652(5) 0.5043(4) 0.8426(4) 0.0296(11) Uani 1 1 d . . . . .
C35 C 0.2767(5) 0.3633(5) 0.7276(4) 0.0331(12) Uani 1 1 d . . . . .
H35 H 0.226109 0.369284 0.777013 0.040 Uiso 1 1 calc R U . . .
C23 C 0.9292(5) 0.3479(4) 0.9136(4) 0.0295(12) Uani 1 1 d . . . . .
C47 C 0.7704(5) 0.5429(4) 0.5472(4) 0.0315(12) Uani 1 1 d . . . . .
C6 C 0.4274(5) -0.0211(5) 0.8625(4) 0.0359(13) Uani 1 1 d . . . . .
H6 H 0.412752 -0.091737 0.887118 0.043 Uiso 1 1 calc R U . . .
C42 C 0.8415(5) 0.6393(5) 0.6055(4) 0.0329(12) Uani 1 1 d . . . . .
C29 C -0.0451(5) 0.0000(5) 0.6345(4) 0.0360(13) Uani 1 1 d . . . . .
H29 H -0.065534 -0.072556 0.607287 0.043 Uiso 1 1 calc R U . . .
C41 C 0.7914(5) 0.6751(5) 0.6857(4) 0.0344(12) Uani 1 1 d . . . . .
H41 H 0.840792 0.739562 0.724396 0.041 Uiso 1 1 calc R U . . .
C1 C 0.5700(5) 0.1656(4) 0.8346(4) 0.0318(12) Uani 1 1 d . . . . .
C15 C 1.3136(5) 0.6258(5) 0.8811(4) 0.0335(12) Uani 1 1 d . . . . .
C13 C 1.1269(6) 0.5943(5) 0.7842(4) 0.0367(13) Uani 1 1 d . . . . .
H13 H 1.084536 0.614375 0.732713 0.044 Uiso 1 1 calc R U . . .
C32 C -0.2604(5) -0.0598(5) 0.6850(4) 0.0380(13) Uani 1 1 d . . . . .
H32A H -0.287008 -0.101416 0.621553 0.057 Uiso 1 1 calc R U . . .
H32B H -0.314896 -0.023280 0.699678 0.057 Uiso 1 1 calc R U . . .
H32C H -0.262081 -0.110464 0.736984 0.057 Uiso 1 1 calc R U . . .
C40 C 0.6738(5) 0.6182(5) 0.7076(4) 0.0355(13) Uani 1 1 d . . . . .
H40 H 0.640919 0.643072 0.760581 0.043 Uiso 1 1 calc R U . . .
C50 C 0.5579(5) 0.2997(4) 0.4531(4) 0.0315(12) Uani 1 1 d . . . . .
H50A H 0.605759 0.341471 0.399171 0.038 Uiso 1 1 calc R U . . .
H50B H 0.474860 0.253978 0.425212 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2041(5) -0.0889(5) 0.8134(4) 0.0400(13) Uani 1 1 d . . . . .
H5A H 0.190840 -0.130539 0.750243 0.060 Uiso 1 1 calc R U . . .
H5B H 0.146022 -0.053929 0.816572 0.060 Uiso 1 1 calc R U . . .
H5C H 0.192625 -0.139250 0.867452 0.060 Uiso 1 1 calc R U . . .
C16 C 1.4398(5) 0.6902(5) 0.9017(4) 0.0377(13) Uani 1 1 d . . . . .
H16 H 1.481246 0.749125 0.860703 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8460(5) 0.4199(5) 0.7713(4) 0.0340(12) Uani 1 1 d . . . . .
H10 H 0.860087 0.474835 0.724019 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6947(5) 0.2524(5) 0.8381(4) 0.0321(12) Uani 1 1 d . . . . .
C3 C 0.3552(5) 0.1053(5) 0.7905(4) 0.0361(13) Uani 1 1 d . . . . .
H3 H 0.290014 0.122091 0.764560 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7289(5) 0.3344(5) 0.7715(4) 0.0343(12) Uani 1 1 d . . . . .
H9 H 0.669801 0.333542 0.722272 0.041 Uiso 1 1 calc R U . . .
C14 C 1.2479(5) 0.6515(5) 0.8031(4) 0.0366(13) Uani 1 1 d . . . . .
H14 H 1.290142 0.710941 0.762841 0.044 Uiso 1 1 calc R U . . .
C24 C 1.0602(5) 0.3035(5) 1.0401(4) 0.0331(12) Uani 1 1 d . . . . .
H24A H 0.982680 0.258891 1.069179 0.040 Uiso 1 1 calc R U . . .
H24B H 1.116173 0.352081 1.093439 0.040 Uiso 1 1 calc R U . . .
C26 C 1.1453(5) 0.1576(5) 1.0761(4) 0.0345(12) Uani 1 1 d . . . . .
H26A H 1.213788 0.207241 1.120495 0.041 Uiso 1 1 calc R U . . .
H26B H 1.074185 0.123325 1.116184 0.041 Uiso 1 1 calc R U . . .
C46 C 0.8242(5) 0.5135(4) 0.4664(4) 0.0327(12) Uani 1 1 d . . . . .
H46 H 0.778321 0.448951 0.426453 0.039 Uiso 1 1 calc R U . . .
C49 C 0.5514(5) 0.3799(5) 0.5313(4) 0.0333(12) Uani 1 1 d . . . . .
C2 C 0.4723(6) 0.1864(5) 0.7962(4) 0.0373(13) Uani 1 1 d . . . . .
H2 H 0.486070 0.257594 0.773337 0.045 Uiso 1 1 calc R U . . .
C31 C -0.1004(6) 0.1322(5) 0.7179(4) 0.0366(13) Uani 1 1 d . . . . .
H31 H -0.159380 0.151152 0.748549 0.044 Uiso 1 1 calc R U . . .
C33 C 0.0163(5) 0.2124(5) 0.7125(4) 0.0334(12) Uani 1 1 d . . . . .
H33 H 0.035787 0.284734 0.739784 0.040 Uiso 1 1 calc R U . . .
C22 C 1.0371(5) 0.3741(4) 0.9622(4) 0.0303(11) Uani 1 1 d . . . . .
C44 C 1.0111(6) 0.6713(5) 0.5039(4) 0.0391(13) Uani 1 1 d . . . . .
H44 H 1.092599 0.714250 0.489479 0.047 Uiso 1 1 calc R U . . .
C45 C 0.9412(5) 0.5769(5) 0.4453(4) 0.0373(13) Uani 1 1 d . . . . .
H45 H 0.975247 0.556629 0.390434 0.045 Uiso 1 1 calc R U . . .
C27 C 1.1789(6) 0.0671(5) 1.0317(4) 0.0403(14) Uani 1 1 d . . . . .
H27A H 1.110882 0.016828 0.988510 0.060 Uiso 1 1 calc R U . . .
H27B H 1.196688 0.025695 1.084731 0.060 Uiso 1 1 calc R U . . .
H27C H 1.250648 0.100561 0.993440 0.060 Uiso 1 1 calc R U . . .
C19 C 1.3211(6) 0.5164(5) 1.0219(4) 0.0394(13) Uani 1 1 d . . . . .
H19 H 1.282695 0.456822 1.063095 0.047 Uiso 1 1 calc R U . . .
C52 C 0.6322(6) 0.1472(5) 0.4170(4) 0.0389(13) Uani 1 1 d . . . . .
H52A H 0.692670 0.191730 0.371318 0.047 Uiso 1 1 calc R U . . .
H52B H 0.554057 0.108610 0.378265 0.047 Uiso 1 1 calc R U . . .
C18 C 1.4411(6) 0.5816(5) 1.0405(4) 0.0421(14) Uani 1 1 d . . . . .
H18 H 1.484351 0.568196 1.095437 0.051 Uiso 1 1 calc R U . . .
C53 C 0.6736(6) 0.0609(5) 0.4604(5) 0.0413(14) Uani 1 1 d . . . . .
H53A H 0.678292 0.011664 0.407243 0.062 Uiso 1 1 calc R U . . .
H53B H 0.615255 0.017689 0.507064 0.062 Uiso 1 1 calc R U . . .
H53C H 0.753780 0.098325 0.494759 0.062 Uiso 1 1 calc R U . . .
C17 C 1.5018(6) 0.6691(5) 0.9788(4) 0.0400(13) Uani 1 1 d . . . . .
H17 H 1.585999 0.712924 0.991362 0.048 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 C23 1.726(6) . ?
S1 C8 1.731(5) . ?
S2 C005 1.731(5) . ?
S2 C36 1.736(5) . ?
C48 C39 1.404(7) . ?
C48 C47 1.448(8) . ?
C48 C49 1.450(8) . ?
C39 C38 1.449(8) . ?
C39 C40 1.400(8) . ?
C005 C38 1.472(7) . ?
C005 C49 1.350(8) . ?
C38 C37 1.361(8) . ?
C30 C29 1.396(8) . ?
C30 C32 1.506(8) . ?
C30 C31 1.379(8) . ?
C21 C20 1.424(8) . ?
C21 C12 1.417(7) . ?
C21 C22 1.463(8) . ?
C11 C12 1.447(8) . ?
C11 C23 1.493(7) . ?
C11 C10 1.352(8) . ?
C28 H28 0.9500 . ?
C28 C34 1.401(8) . ?
C28 C29 1.392(8) . ?
C36 C34 1.484(8) . ?
C36 C35 1.361(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(8) . ?
C7 C1 1.408(8) . ?
C34 C33 1.406(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.534(7) . ?
C51 C52 1.515(7) . ?
C43 H43 0.9500 . ?
C43 C42 1.410(8) . ?
C43 C44 1.361(8) . ?
C20 C15 1.435(8) . ?
C20 C19 1.424(8) . ?
C37 H37 0.9500 . ?
C37 C35 1.426(8) . ?
C4 C6 1.370(8) . ?
C4 C5 1.508(8) . ?
C4 C3 1.403(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.534(7) . ?
C25 C26 1.530(7) . ?
C12 C13 1.411(8) . ?
C35 H35 0.9500 . ?
C23 C22 1.338(8) . ?
C47 C42 1.417(8) . ?
C47 C46 1.421(8) . ?
C6 H6 0.9500 . ?
C42 C41 1.428(8) . ?
C29 H29 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.363(8) . ?
C1 C8 1.480(8) . ?
C1 C2 1.390(8) . ?
C15 C16 1.424(8) . ?
C15 C14 1.421(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.355(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C40 H40 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.510(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.356(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.412(8) . ?
C8 C9 1.373(8) . ?
C3 H3 0.9500 . ?
C3 C2 1.387(8) . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C22 1.514(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.525(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.370(8) . ?
C2 H2 0.9500 . ?
C31 H31 0.9500 . ?
C31 C33 1.388(8) . ?
C33 H33 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.398(8) . ?
C45 H45 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.362(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.532(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.416(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C17 H17 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
C23 S1 C8 104.2(3) . . ?
C005 S2 C36 104.2(3) . . ?
C39 C48 C47 118.4(5) . . ?
C39 C48 C49 109.2(5) . . ?
C47 C48 C49 132.4(5) . . ?
C48 C39 C38 107.5(5) . . ?
C40 C39 C48 122.8(5) . . ?
C40 C39 C38 129.6(5) . . ?
C38 C005 S2 120.7(4) . . ?
C49 C005 S2 129.0(4) . . ?
C49 C005 C38 110.3(5) . . ?
C39 C38 C005 105.3(4) . . ?
C37 C38 C39 130.7(5) . . ?
C37 C38 C005 124.0(5) . . ?
C29 C30 C32 120.6(5) . . ?
C31 C30 C29 118.2(5) . . ?
C31 C30 C32 121.2(5) . . ?
C20 C21 C22 132.9(5) . . ?
C12 C21 C20 119.1(5) . . ?
C12 C21 C22 108.1(5) . . ?
C12 C11 C23 104.8(4) . . ?
C10 C11 C12 131.3(5) . . ?
C10 C11 C23 123.9(5) . . ?
C34 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C29 C28 C34 121.6(5) . . ?
C34 C36 S2 114.0(4) . . ?
C35 C36 S2 123.4(5) . . ?
C35 C36 C34 122.6(5) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C1 120.8(5) . . ?
C1 C7 H7 119.6 . . ?
C28 C34 C36 122.8(5) . . ?
C28 C34 C33 117.0(5) . . ?
C33 C34 C36 120.2(5) . . ?
H51A C51 H51B 107.7 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C52 C51 C50 113.6(4) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C44 C43 C42 121.5(5) . . ?
C21 C20 C15 118.1(5) . . ?
C19 C20 C21 124.5(5) . . ?
C19 C20 C15 117.4(5) . . ?
C38 C37 H37 118.5 . . ?
C38 C37 C35 123.0(5) . . ?
C35 C37 H37 118.5 . . ?
C6 C4 C5 122.1(5) . . ?
C6 C4 C3 117.8(6) . . ?
C3 C4 C5 120.1(5) . . ?
H25A C25 H25B 107.7 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C26 C25 C24 113.3(4) . . ?
C21 C12 C11 108.3(5) . . ?
C13 C12 C21 122.1(5) . . ?
C13 C12 C11 129.6(5) . . ?
C36 C35 C37 124.6(5) . . ?
C36 C35 H35 117.7 . . ?
C37 C35 H35 117.7 . . ?
C11 C23 S1 120.3(4) . . ?
C22 C23 S1 129.4(4) . . ?
C22 C23 C11 110.3(5) . . ?
C42 C47 C48 117.9(5) . . ?
C42 C47 C46 118.1(5) . . ?
C46 C47 C48 124.0(5) . . ?
C7 C6 H6 119.1 . . ?
C4 C6 C7 121.9(5) . . ?
C4 C6 H6 119.1 . . ?
C43 C42 C47 119.1(5) . . ?
C43 C42 C41 120.1(5) . . ?
C47 C42 C41 120.7(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H29 119.7 . . ?
C42 C41 H41 119.5 . . ?
C40 C41 C42 121.0(5) . . ?
C40 C41 H41 119.5 . . ?
C7 C1 C8 122.1(5) . . ?
C2 C1 C7 117.2(5) . . ?
C2 C1 C8 120.6(5) . . ?
C16 C15 C20 119.2(5) . . ?
C14 C15 C20 119.8(5) . . ?
C14 C15 C16 120.9(5) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(5) . . ?
C14 C13 H13 120.7 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.1(5) . . ?
C41 C40 H40 120.4 . . ?
C51 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C49 C50 C51 111.9(4) . . ?
C49 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(6) . . ?
C17 C16 H16 119.4 . . ?
C11 C10 H10 118.3 . . ?
C11 C10 C9 123.4(5) . . ?
C9 C10 H10 118.3 . . ?
C1 C8 S1 114.8(4) . . ?
C9 C8 S1 123.5(5) . . ?
C9 C8 C1 121.7(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.6 . . ?
C10 C9 H9 117.8 . . ?
C8 C9 C10 124.4(5) . . ?
C8 C9 H9 117.8 . . ?
C15 C14 H14 118.9 . . ?
C13 C14 C15 122.2(6) . . ?
C13 C14 H14 118.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C22 C24 C25 112.1(4) . . ?
C22 C24 H24A 109.2 . . ?
C22 C24 H24B 109.2 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 112.9(5) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C47 C46 H46 119.5 . . ?
C45 C46 C47 120.9(5) . . ?
C45 C46 H46 119.5 . . ?
C48 C49 C50 129.2(5) . . ?
C005 C49 C48 107.6(5) . . ?
C005 C49 C50 122.8(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C33 121.8(5) . . ?
C33 C31 H31 119.1 . . ?
C34 C33 H33 119.6 . . ?
C31 C33 C34 120.9(5) . . ?
C31 C33 H33 119.6 . . ?
C21 C22 C24 127.8(5) . . ?
C23 C22 C21 108.6(5) . . ?
C23 C22 C24 123.3(5) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(6) . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.6(6) . . ?
C18 C19 H19 119.2 . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
C51 C52 C53 113.3(5) . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?

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
S1 C23 C22 C21 -178.4(4) . . . . ?
S1 C23 C22 C24 7.5(8) . . . . ?
S1 C8 C9 C10 0.5(8) . . . . ?
S2 C005 C38 C39 -179.6(3) . . . . ?
S2 C005 C38 C37 2.4(7) . . . . ?
S2 C005 C49 C48 179.3(4) . . . . ?
S2 C005 C49 C50 -6.7(8) . . . . ?
S2 C36 C34 C28 25.3(6) . . . . ?
S2 C36 C34 C33 -155.7(4) . . . . ?
S2 C36 C35 C37 -0.9(8) . . . . ?
C48 C39 C38 C005 0.5(5) . . . . ?
C48 C39 C38 C37 178.3(5) . . . . ?
C48 C39 C40 C41 0.6(8) . . . . ?
C48 C47 C42 C43 -179.2(5) . . . . ?
C48 C47 C42 C41 -0.9(7) . . . . ?
C48 C47 C46 C45 178.5(5) . . . . ?
C39 C48 C47 C42 2.2(7) . . . . ?
C39 C48 C47 C46 -176.7(5) . . . . ?
C39 C48 C49 C005 0.0(6) . . . . ?
C39 C48 C49 C50 -173.5(5) . . . . ?
C39 C38 C37 C35 -176.4(5) . . . . ?
C005 S2 C36 C34 -177.8(4) . . . . ?
C005 S2 C36 C35 3.6(5) . . . . ?
C005 C38 C37 C35 1.0(8) . . . . ?
C38 C39 C40 C41 178.7(5) . . . . ?
C38 C005 C49 C48 0.3(6) . . . . ?
C38 C005 C49 C50 174.4(5) . . . . ?
C38 C37 C35 C36 -1.9(8) . . . . ?
C30 C31 C33 C34 0.3(8) . . . . ?
C21 C20 C15 C16 -179.8(4) . . . . ?
C21 C20 C15 C14 1.9(7) . . . . ?
C21 C20 C19 C18 -178.6(5) . . . . ?
C21 C12 C13 C14 -0.1(8) . . . . ?
C11 C12 C13 C14 -177.0(5) . . . . ?
C11 C23 C22 C21 -0.2(6) . . . . ?
C11 C23 C22 C24 -174.3(4) . . . . ?
C11 C10 C9 C8 2.7(8) . . . . ?
C28 C34 C33 C31 -0.2(8) . . . . ?
C36 S2 C005 C38 -4.2(5) . . . . ?
C36 S2 C005 C49 177.0(5) . . . . ?
C36 C34 C33 C31 -179.3(5) . . . . ?
C7 C1 C8 S1 -29.6(6) . . . . ?
C7 C1 C8 C9 151.3(5) . . . . ?
C7 C1 C2 C3 -0.5(8) . . . . ?
C34 C28 C29 C30 -0.4(8) . . . . ?
C34 C36 C35 C37 -179.4(5) . . . . ?
C51 C50 C49 C48 78.2(7) . . . . ?
C51 C50 C49 C005 -94.5(6) . . . . ?
C43 C42 C41 C40 177.7(5) . . . . ?
C43 C44 C45 C46 -1.0(8) . . . . ?
C20 C21 C12 C11 -179.7(4) . . . . ?
C20 C21 C12 C13 2.8(7) . . . . ?
C20 C21 C22 C23 179.6(5) . . . . ?
C20 C21 C22 C24 -6.6(9) . . . . ?
C20 C15 C16 C17 -1.2(8) . . . . ?
C20 C15 C14 C13 0.8(8) . . . . ?
C20 C19 C18 C17 -1.8(8) . . . . ?
C4 C3 C2 C1 -0.7(8) . . . . ?
C25 C24 C22 C21 -76.8(7) . . . . ?
C25 C24 C22 C23 96.1(6) . . . . ?
C12 C21 C20 C15 -3.6(7) . . . . ?
C12 C21 C20 C19 175.5(5) . . . . ?
C12 C21 C22 C23 0.3(6) . . . . ?
C12 C21 C22 C24 174.0(5) . . . . ?
C12 C11 C23 S1 178.5(3) . . . . ?
C12 C11 C23 C22 0.0(5) . . . . ?
C12 C11 C10 C9 176.0(5) . . . . ?
C12 C13 C14 C15 -1.7(8) . . . . ?
C35 C36 C34 C28 -156.1(5) . . . . ?
C35 C36 C34 C33 22.9(8) . . . . ?
C23 S1 C8 C1 176.6(3) . . . . ?
C23 S1 C8 C9 -4.3(5) . . . . ?
C23 C11 C12 C21 0.1(5) . . . . ?
C23 C11 C12 C13 177.3(5) . . . . ?
C23 C11 C10 C9 -0.6(8) . . . . ?
C47 C48 C39 C38 179.4(4) . . . . ?
C47 C48 C39 C40 -2.1(7) . . . . ?
C47 C48 C49 C005 -179.7(5) . . . . ?
C47 C48 C49 C50 6.8(9) . . . . ?
C47 C42 C41 C40 -0.6(8) . . . . ?
C47 C46 C45 C44 1.0(8) . . . . ?
C6 C7 C1 C8 -178.9(5) . . . . ?
C6 C7 C1 C2 0.1(8) . . . . ?
C6 C4 C3 C2 2.3(8) . . . . ?
C42 C43 C44 C45 0.3(8) . . . . ?
C42 C47 C46 C45 -0.3(8) . . . . ?
C42 C41 C40 C39 0.8(8) . . . . ?
C29 C30 C31 C33 -0.4(8) . . . . ?
C29 C28 C34 C36 179.3(5) . . . . ?
C29 C28 C34 C33 0.3(8) . . . . ?
C1 C7 C6 C4 1.4(8) . . . . ?
C1 C8 C9 C10 179.5(5) . . . . ?
C15 C20 C19 C18 0.6(8) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C32 C30 C29 C28 179.2(5) . . . . ?
C32 C30 C31 C33 -179.2(5) . . . . ?
C40 C39 C38 C005 -177.8(5) . . . . ?
C40 C39 C38 C37 0.0(9) . . . . ?
C50 C51 C52 C53 -171.9(5) . . . . ?
C5 C4 C6 C7 178.2(5) . . . . ?
C5 C4 C3 C2 -178.6(5) . . . . ?
C16 C15 C14 C13 -177.4(5) . . . . ?
C10 C11 C12 C21 -177.0(5) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?
C10 C11 C23 S1 -4.1(7) . . . . ?
C10 C11 C23 C22 177.4(5) . . . . ?
C8 S1 C23 C11 5.8(4) . . . . ?
C8 S1 C23 C22 -176.1(5) . . . . ?
C8 C1 C2 C3 178.6(5) . . . . ?
C3 C4 C6 C7 -2.6(8) . . . . ?
C14 C15 C16 C17 177.0(5) . . . . ?
C24 C25 C26 C27 170.0(5) . . . . ?
C26 C25 C24 C22 177.2(5) . . . . ?
C46 C47 C42 C43 -0.3(7) . . . . ?
C46 C47 C42 C41 178.0(5) . . . . ?
C49 C48 C39 C38 -0.4(6) . . . . ?
C49 C48 C39 C40 178.1(5) . . . . ?
C49 C48 C47 C42 -178.1(5) . . . . ?
C49 C48 C47 C46 3.0(8) . . . . ?
C49 C005 C38 C39 -0.5(6) . . . . ?
C49 C005 C38 C37 -178.5(5) . . . . ?
C2 C1 C8 S1 151.3(4) . . . . ?
C2 C1 C8 C9 -27.8(7) . . . . ?
C31 C30 C29 C28 0.4(8) . . . . ?
C22 C21 C20 C15 177.1(5) . . . . ?
C22 C21 C20 C19 -3.7(8) . . . . ?
C22 C21 C12 C11 -0.3(5) . . . . ?
C22 C21 C12 C13 -177.7(5) . . . . ?
C44 C43 C42 C47 0.3(8) . . . . ?
C44 C43 C42 C41 -178.0(5) . . . . ?
C19 C20 C15 C16 0.9(7) . . . . ?
C19 C20 C15 C14 -177.3(5) . . . . ?
C19 C18 C17 C16 1.6(8) . . . . ?
C52 C51 C50 C49 -176.2(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
