# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_593
_database_code_depnum_ccdc_archive 'CCDC 2039214'
loop_
_audit_author_name
_audit_author_address
'Danqing Liu'
;Shenzhen Univeristy
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2021-01-18 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         '2(C30 H18 O S2), C6 H5 CL'
_chemical_formula_sum            'C66 H41 Cl O2 S4'
_chemical_formula_weight         1029.68

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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.127(2)
_cell_length_b                   15.964(3)
_cell_length_c                   16.195(3)
_cell_angle_alpha                73.91(3)
_cell_angle_beta                 72.41(3)
_cell_angle_gamma                73.02(3)
_cell_volume                     2565.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    217744
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      65.28

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.548
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            216831
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.1302
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.926
_diffrn_reflns_theta_max         65.285
_diffrn_reflns_theta_full        65.285
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8773
_reflns_number_gt                7315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)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         8773
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1582
_refine_ls_wR_factor_ref         0.5178
_refine_ls_wR_factor_gt          0.5024
_refine_ls_goodness_of_fit_ref   4.515
_refine_ls_restrained_S_all      4.515
_refine_ls_shift/su_max          6.656
_refine_ls_shift/su_mean         0.173

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 0.10578(19) 0.75436(14) 0.20513(13) 0.0425(6) Uani 1 1 d . . . . .
S2 S 0.51294(15) 0.65506(10) -0.03042(11) 0.0293(6) Uani 1 1 d . . . . .
S3 S -0.01736(14) 0.84800(10) 0.52979(10) 0.0269(5) Uani 1 1 d . . . . .
S4 S 0.3802(3) 0.7348(2) 0.3004(2) 0.0833(10) Uani 1 1 d . . . . .
O1 O -0.0359(4) 0.6502(3) -0.0311(3) 0.0309(11) Uani 1 1 d . . . . .
O2 O 0.5205(5) 0.8514(3) 0.5412(3) 0.0325(11) Uani 1 1 d . . . . .
C1 C 0.2831(6) 0.9482(4) -0.2577(4) 0.0283(14) Uani 1 1 d . . . . .
H1A H 0.345571 0.967355 -0.245026 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2432(7) 0.9894(5) -0.3348(5) 0.0312(15) Uani 1 1 d . . . . .
H2A H 0.277570 1.036638 -0.373224 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1506(7) 0.9599(5) -0.3551(4) 0.0338(16) Uani 1 1 d . . . . .
H3A H 0.124742 0.987479 -0.407610 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0982(6) 0.8922(4) -0.3000(4) 0.0289(14) Uani 1 1 d . . . . .
H4A H 0.037758 0.873216 -0.315115 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1351(6) 0.8496(4) -0.2184(4) 0.0227(13) Uani 1 1 d . . . . .
C6 C 0.0819(6) 0.7794(4) -0.1579(4) 0.0227(13) Uani 1 1 d . . . . .
H6A H 0.020711 0.759814 -0.171519 0.027 Uiso 1 1 calc R U . . .
C7 C 0.1179(6) 0.7392(4) -0.0795(4) 0.0212(13) Uani 1 1 d . . . . .
C8 C 0.0591(6) 0.6656(4) -0.0206(4) 0.0236(13) Uani 1 1 d . . . . .
C9 C 0.1252(6) 0.6073(4) 0.0493(4) 0.0222(13) Uani 1 1 d . . . . .
C10 C 0.0958(6) 0.5260(4) 0.0901(4) 0.0254(14) Uani 1 1 d . . . . .
H10A H 0.036972 0.508189 0.072151 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1523(6) 0.4680(4) 0.1590(4) 0.0249(14) Uani 1 1 d . . . . .
C12 C 0.1187(6) 0.3861(4) 0.2057(4) 0.0288(14) Uani 1 1 d . . . . .
H12A H 0.062897 0.365488 0.187440 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1656(7) 0.3369(4) 0.2763(5) 0.0342(16) Uani 1 1 d . . . . .
H13A H 0.139154 0.284418 0.307641 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2552(7) 0.3652(5) 0.3028(5) 0.0380(17) Uani 1 1 d . . . . .
H14A H 0.288190 0.330563 0.350989 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2936(6) 0.4427(5) 0.2583(4) 0.0316(15) Uani 1 1 d . . . . .
H15A H 0.353239 0.459862 0.276122 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2430(6) 0.4985(4) 0.1841(4) 0.0245(13) Uani 1 1 d . . . . .
C17 C 0.2763(6) 0.5791(4) 0.1389(4) 0.0246(13) Uani 1 1 d . . . . .
H17A H 0.339229 0.595714 0.153774 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2202(5) 0.6350(4) 0.0732(4) 0.0202(12) Uani 1 1 d . . . . .
C19 C 0.2462(5) 0.7285(4) 0.0326(4) 0.0198(13) Uani 1 1 d . . . . .
C20 C 0.2152(6) 0.7664(4) -0.0582(4) 0.0231(13) Uani 1 1 d . . . . .
C21 C 0.2704(6) 0.8337(4) -0.1180(4) 0.0226(13) Uani 1 1 d . . . . .
H21A H 0.335063 0.850744 -0.105618 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2307(6) 0.8770(4) -0.1973(4) 0.0229(13) Uani 1 1 d . . . . .
C23 C 0.1564(6) 0.7919(4) 0.0930(4) 0.0220(13) Uani 1 1 d . . . . .
C24 C 0.1101(5) 0.8927(4) 0.0620(4) 0.0182(12) Uani 1 1 d . . . . .
H24A H 0.125293 0.927835 0.005220 0.022 Uiso 1 1 calc R U . . .
C25 C 0.0335(7) 0.9199(5) 0.1481(5) 0.0354(16) Uani 1 1 d . . . . .
H25A H -0.007808 0.979376 0.149666 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0261(7) 0.8565(6) 0.2224(5) 0.0382(17) Uani 1 1 d . . . . .
H26A H -0.018949 0.868310 0.278066 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3878(6) 0.7266(4) 0.0263(4) 0.0193(12) Uani 1 1 d . . . . .
C28 C 0.4328(5) 0.7810(5) 0.0639(4) 0.0242(14) Uani 1 1 d . . . . .
H28A H 0.382134 0.825358 0.095003 0.029 Uiso 1 1 calc R U . . .
C29 C 0.5737(6) 0.7519(5) 0.0430(5) 0.0312(15) Uani 1 1 d . . . . .
H29A H 0.624413 0.775912 0.062361 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6258(6) 0.6891(4) -0.0053(4) 0.0278(14) Uani 1 1 d . . . . .
H30A H 0.714474 0.666473 -0.023249 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2060(6) 0.5492(4) 0.7578(4) 0.0312(15) Uani 1 1 d . . . . .
H31A H 0.146000 0.529275 0.743114 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2446(7) 0.5074(5) 0.8358(5) 0.0376(17) Uani 1 1 d . . . . .
H32A H 0.211473 0.459160 0.872756 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3333(7) 0.5378(5) 0.8590(5) 0.0340(16) Uani 1 1 d . . . . .
H33A H 0.358892 0.509152 0.911329 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3830(6) 0.6088(4) 0.8062(4) 0.0294(15) Uani 1 1 d . . . . .
H34A H 0.439129 0.629726 0.823826 0.035 Uiso 1 1 calc R U . . .
C35 C 0.3486(6) 0.6509(4) 0.7239(4) 0.0251(14) Uani 1 1 d . . . . .
C36 C 0.4019(6) 0.7213(4) 0.6654(4) 0.0255(14) Uani 1 1 d . . . . .
H36A H 0.460657 0.741796 0.680796 0.031 Uiso 1 1 calc R U . . .
C37 C 0.3689(6) 0.7609(4) 0.5854(4) 0.0244(13) Uani 1 1 d . . . . .
C38 C 0.4292(6) 0.8352(4) 0.5276(4) 0.0236(13) Uani 1 1 d . . . . .
C39 C 0.3677(6) 0.8920(4) 0.4543(4) 0.0234(13) Uani 1 1 d . . . . .
C40 C 0.3983(6) 0.9731(4) 0.4126(4) 0.0244(13) Uani 1 1 d . . . . .
H40A H 0.452184 0.993015 0.433298 0.029 Uiso 1 1 calc R U . . .
C41 C 0.3507(6) 1.0267(4) 0.3397(4) 0.0239(13) Uani 1 1 d . . . . .
C42 C 0.3870(6) 1.1084(4) 0.2915(4) 0.0270(14) Uani 1 1 d . . . . .
H42A H 0.438614 1.130500 0.312051 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3489(7) 1.1547(4) 0.2171(5) 0.0313(15) Uani 1 1 d . . . . .
H43A H 0.375292 1.207352 0.186394 0.038 Uiso 1 1 calc R U . . .
C44 C 0.2667(6) 1.1221(5) 0.1849(5) 0.0331(16) Uani 1 1 d . . . . .
H44A H 0.242423 1.152811 0.132503 0.040 Uiso 1 1 calc R U . . .
C45 C 0.2248(6) 1.0463(4) 0.2316(4) 0.0295(15) Uani 1 1 d . . . . .
H45A H 0.168967 1.027278 0.211890 0.035 Uiso 1 1 calc R U . . .
C46 C 0.2653(6) 0.9956(4) 0.3106(4) 0.0233(13) Uani 1 1 d . . . . .
C47 C 0.2279(6) 0.9152(4) 0.3577(4) 0.0240(13) Uani 1 1 d . . . . .
H47A H 0.167724 0.897474 0.340944 0.029 Uiso 1 1 calc R U . . .
C48 C 0.2781(5) 0.8621(4) 0.4278(4) 0.0201(12) Uani 1 1 d . . . . .
C49 C 0.2481(5) 0.7702(4) 0.4695(4) 0.0196(13) Uani 1 1 d . . . . .
C50 C 0.2748(6) 0.7332(4) 0.5620(4) 0.0223(13) Uani 1 1 d . . . . .
C51 C 0.2191(6) 0.6654(4) 0.6201(4) 0.0243(13) Uani 1 1 d . . . . .
H51A H 0.155662 0.648503 0.606123 0.029 Uiso 1 1 calc R U . . .
C52 C 0.2563(6) 0.6211(4) 0.7007(4) 0.0254(14) Uani 1 1 d . . . . .
C53 C 0.1063(6) 0.7737(4) 0.4752(4) 0.0208(13) Uani 1 1 d . . . . .
C54 C 0.0590(6) 0.7237(5) 0.4409(4) 0.0283(14) Uani 1 1 d . . . . .
H54A H 0.110382 0.679914 0.409404 0.034 Uiso 1 1 calc R U . . .
C55 C -0.0794(7) 0.7476(5) 0.4598(5) 0.0318(15) Uani 1 1 d . . . . .
H55A H -0.127948 0.720894 0.441497 0.038 Uiso 1 1 calc R U . . .
C56 C -0.1327(6) 0.8130(5) 0.5070(4) 0.0290(14) Uani 1 1 d . . . . .
H56A H -0.221274 0.836002 0.524884 0.035 Uiso 1 1 calc R U . . .
C57 C 0.3400(6) 0.7052(4) 0.4103(4) 0.0212(13) Uani 1 1 d . . . . .
C58 C 0.4052(7) 0.6017(4) 0.4512(4) 0.039(2) Uani 1 1 d . . . . .
H58A H 0.401572 0.569308 0.508979 0.047 Uiso 1 1 calc R U . . .
C59 C 0.4774(9) 0.5760(6) 0.3569(6) 0.050(2) Uani 1 1 d . . . . .
H59A H 0.526473 0.518655 0.352129 0.060 Uiso 1 1 calc R U . . .
C60 C 0.4640(7) 0.6404(5) 0.2859(5) 0.0386(17) Uani 1 1 d . . . . .
H60A H 0.503382 0.629569 0.229238 0.046 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2944(5) 1.2255(7) -0.2891(3) 0.242(4) Uani 1 1 d . . . . .
C1' C 0.3000(11) 1.1611(12) -0.1888(8) 0.104(5) Uani 1 1 d . . . . .
C2' C 0.4173(14) 1.0840(18) -0.1742(16) 0.176(13) Uani 1 1 d . . . . .
H2'A H 0.489970 1.072752 -0.220156 0.211 Uiso 1 1 calc R U . . .
C3' C 0.4100(14) 1.0350(14) -0.0942(19) 0.166(12) Uani 1 1 d . . . . .
H3'A H 0.481443 0.989572 -0.083392 0.200 Uiso 1 1 calc R U . . .
C4' C 0.3147(14) 1.0454(8) -0.0329(15) 0.132(7) Uani 1 1 d . . . . .
H4'A H 0.318716 1.007050 0.021583 0.159 Uiso 1 1 calc R U . . .
C5' C 0.2017(9) 1.1094(7) -0.0378(8) 0.067(3) Uani 1 1 d . . . . .
H5'A H 0.131729 1.112488 0.011245 0.081 Uiso 1 1 calc R U . . .
C6' C 0.1947(8) 1.1693(8) -0.1180(7) 0.064(3) Uani 1 1 d . . . . .
H6'A H 0.120348 1.213853 -0.123503 0.076 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 C26 1.668(8) . ?
S1 C23 1.718(6) . ?
S2 C30 1.694(6) . ?
S2 C27 1.722(6) . ?
S3 C56 1.707(7) . ?
S3 C53 1.725(6) . ?
S4 C60 1.562(9) . ?
S4 C57 1.664(7) . ?
O1 C8 1.220(8) . ?
O2 C38 1.211(8) . ?
C1 C2 1.378(9) . ?
C1 C22 1.420(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.403(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.350(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.430(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.412(9) . ?
C5 C22 1.418(9) . ?
C6 C7 1.375(9) . ?
C6 H6A 0.9300 . ?
C7 C20 1.436(8) . ?
C7 C8 1.473(9) . ?
C8 C9 1.486(8) . ?
C9 C10 1.367(9) . ?
C9 C18 1.442(8) . ?
C10 C11 1.416(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.411(9) . ?
C11 C16 1.436(9) . ?
C12 C13 1.349(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.418(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.364(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.441(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.387(9) . ?
C17 C18 1.366(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.529(8) . ?
C19 C23 1.532(8) . ?
C19 C27 1.539(8) . ?
C19 C20 1.530(8) . ?
C20 C21 1.384(9) . ?
C21 C22 1.413(9) . ?
C21 H21A 0.9300 . ?
C23 C24 1.527(8) . ?
C24 C25 1.503(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.339(11) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.451(9) . ?
C28 C29 1.459(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.331(10) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C52 1.399(9) . ?
C31 C32 1.386(10) . ?
C31 H31A 0.9300 . ?
C32 C33 1.398(11) . ?
C32 H32A 0.9300 . ?
C33 C34 1.366(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.427(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.405(9) . ?
C35 C52 1.428(9) . ?
C36 C37 1.382(9) . ?
C36 H36A 0.9300 . ?
C37 C50 1.427(9) . ?
C37 C38 1.485(9) . ?
C38 C39 1.493(8) . ?
C39 C40 1.372(9) . ?
C39 C48 1.435(8) . ?
C40 C41 1.400(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.424(9) . ?
C41 C46 1.430(9) . ?
C42 C43 1.345(10) . ?
C42 H42A 0.9300 . ?
C43 C44 1.446(10) . ?
C43 H43A 0.9300 . ?
C44 C45 1.364(10) . ?
C44 H44A 0.9300 . ?
C45 C46 1.434(9) . ?
C45 H45A 0.9300 . ?
C46 C47 1.408(9) . ?
C47 C48 1.375(9) . ?
C47 H47A 0.9300 . ?
C48 C49 1.524(8) . ?
C49 C57 1.543(8) . ?
C49 C53 1.537(8) . ?
C49 C50 1.535(8) . ?
C50 C51 1.385(9) . ?
C51 C52 1.421(9) . ?
C51 H51A 0.9300 . ?
C53 C54 1.374(9) . ?
C54 C55 1.430(9) . ?
C54 H54A 0.9300 . ?
C55 C56 1.353(10) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C58 1.636(7) . ?
C58 C59 1.600(9) . ?
C58 H58A 0.9300 . ?
C59 C60 1.326(11) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
Cl1 C1' 1.673(15) . ?
C1' C6' 1.373(13) . ?
C1' C2' 1.54(3) . ?
C2' C3' 1.31(3) . ?
C2' H2'A 0.9300 . ?
C3' C4' 1.22(3) . ?
C3' H3'A 0.9300 . ?
C4' C5' 1.377(14) . ?
C4' H4'A 0.9300 . ?
C5' C6' 1.391(15) . ?
C5' H5'A 0.9300 . ?
C6' H6'A 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
C26 S1 C23 93.1(3) . . ?
C30 S2 C27 92.2(3) . . ?
C56 S3 C53 92.1(3) . . ?
C60 S4 C57 95.1(4) . . ?
C2 C1 C22 121.3(6) . . ?
C2 C1 H1A 119.3 . . ?
C22 C1 H1A 119.4 . . ?
C1 C2 C3 119.7(6) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C22 118.1(5) . . ?
C6 C5 C4 122.6(6) . . ?
C22 C5 C4 119.4(6) . . ?
C7 C6 C5 122.0(6) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C6 C7 C20 120.0(6) . . ?
C6 C7 C8 118.6(5) . . ?
C20 C7 C8 121.3(5) . . ?
O1 C8 C7 121.7(6) . . ?
O1 C8 C9 121.3(6) . . ?
C7 C8 C9 116.9(5) . . ?
C10 C9 C18 120.2(6) . . ?
C10 C9 C8 119.0(6) . . ?
C18 C9 C8 120.9(5) . . ?
C9 C10 C11 122.1(6) . . ?
C9 C10 H10A 119.0 . . ?
C11 C10 H10A 119.0 . . ?
C12 C11 C10 123.4(6) . . ?
C12 C11 C16 119.7(6) . . ?
C10 C11 C16 116.8(6) . . ?
C13 C12 C11 121.5(7) . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 H12A 119.2 . . ?
C12 C13 C14 120.1(6) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 120.7(7) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 121.0(7) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C17 C16 C15 122.8(6) . . ?
C17 C16 C11 120.2(6) . . ?
C15 C16 C11 117.0(6) . . ?
C18 C17 C16 122.5(6) . . ?
C18 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
C17 C18 C9 118.1(5) . . ?
C17 C18 C19 121.2(5) . . ?
C9 C18 C19 120.3(5) . . ?
C23 C19 C27 109.1(5) . . ?
C23 C19 C20 106.5(5) . . ?
C27 C19 C20 110.5(5) . . ?
C23 C19 C18 108.2(5) . . ?
C27 C19 C18 110.0(5) . . ?
C20 C19 C18 112.4(5) . . ?
C21 C20 C7 118.5(6) . . ?
C21 C20 C19 121.0(5) . . ?
C7 C20 C19 120.2(5) . . ?
C20 C21 C22 121.6(6) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
C21 C22 C1 122.2(6) . . ?
C21 C22 C5 119.8(6) . . ?
C1 C22 C5 118.0(6) . . ?
C19 C23 C24 124.6(5) . . ?
C19 C23 S1 121.4(4) . . ?
C24 C23 S1 113.9(4) . . ?
C25 C24 C23 101.2(5) . . ?
C25 C24 H24A 129.4 . . ?
C23 C24 H24A 129.4 . . ?
C26 C25 C24 118.5(6) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
C25 C26 S1 113.2(6) . . ?
C25 C26 H26A 123.4 . . ?
S1 C26 H26A 123.4 . . ?
C28 C27 C19 126.8(5) . . ?
C28 C27 S2 112.7(4) . . ?
C19 C27 S2 120.4(4) . . ?
C27 C28 C29 105.9(6) . . ?
C27 C28 H28A 127.1 . . ?
C29 C28 H28A 127.0 . . ?
C30 C29 C28 116.6(6) . . ?
C30 C29 H29A 121.7 . . ?
C28 C29 H29A 121.8 . . ?
C29 C30 S2 112.6(5) . . ?
C29 C30 H30A 123.7 . . ?
S2 C30 H30A 123.7 . . ?
C52 C31 C32 120.8(7) . . ?
C52 C31 H31A 119.5 . . ?
C32 C31 H31A 119.7 . . ?
C31 C32 C33 120.0(7) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 121.3(7) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.4 . . ?
C33 C34 C35 119.8(7) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C36 C35 C52 119.0(6) . . ?
C36 C35 C34 121.9(6) . . ?
C52 C35 C34 119.1(6) . . ?
C37 C36 C35 121.4(6) . . ?
C37 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
C36 C37 C50 120.3(6) . . ?
C36 C37 C38 118.0(6) . . ?
C50 C37 C38 121.6(5) . . ?
O2 C38 C37 121.8(6) . . ?
O2 C38 C39 121.5(6) . . ?
C37 C38 C39 116.7(5) . . ?
C40 C39 C48 120.4(6) . . ?
C40 C39 C38 119.1(6) . . ?
C48 C39 C38 120.5(5) . . ?
C39 C40 C41 121.8(6) . . ?
C39 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C40 C41 C42 123.2(6) . . ?
C40 C41 C46 118.0(6) . . ?
C42 C41 C46 118.7(6) . . ?
C43 C42 C41 122.1(6) . . ?
C43 C42 H42A 118.9 . . ?
C41 C42 H42A 119.0 . . ?
C42 C43 C44 119.7(6) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.1 . . ?
C45 C44 C43 120.0(6) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 121.1(6) . . ?
C44 C45 H45A 119.4 . . ?
C46 C45 H45A 119.5 . . ?
C47 C46 C45 122.1(6) . . ?
C47 C46 C41 119.5(6) . . ?
C45 C46 C41 118.3(6) . . ?
C48 C47 C46 121.8(6) . . ?
C48 C47 H47A 119.1 . . ?
C46 C47 H47A 119.1 . . ?
C47 C48 C39 118.3(6) . . ?
C47 C48 C49 120.0(5) . . ?
C39 C48 C49 121.5(5) . . ?
C48 C49 C57 107.3(5) . . ?
C48 C49 C53 110.4(5) . . ?
C57 C49 C53 110.2(5) . . ?
C48 C49 C50 112.6(5) . . ?
C57 C49 C50 106.8(5) . . ?
C53 C49 C50 109.4(5) . . ?
C51 C50 C37 118.8(6) . . ?
C51 C50 C49 120.5(5) . . ?
C37 C50 C49 120.4(5) . . ?
C50 C51 C52 121.7(6) . . ?
C50 C51 H51A 119.2 . . ?
C52 C51 H51A 119.1 . . ?
C31 C52 C35 119.0(6) . . ?
C31 C52 C51 122.3(6) . . ?
C35 C52 C51 118.7(6) . . ?
C54 C53 C49 128.5(6) . . ?
C54 C53 S3 111.3(5) . . ?
C49 C53 S3 120.2(4) . . ?
C53 C54 C55 111.5(6) . . ?
C53 C54 H54A 124.3 . . ?
C55 C54 H54A 124.3 . . ?
C56 C55 C54 113.4(6) . . ?
C56 C55 H55A 123.3 . . ?
C54 C55 H55A 123.2 . . ?
C55 C56 S3 111.7(5) . . ?
C55 C56 H56A 124.2 . . ?
S3 C56 H56A 124.2 . . ?
C49 C57 C58 122.3(5) . . ?
C49 C57 S4 122.7(4) . . ?
C58 C57 S4 115.0(4) . . ?
C59 C58 C57 94.9(5) . . ?
C59 C58 H58A 132.6 . . ?
C57 C58 H58A 132.6 . . ?
C60 C59 C58 116.9(6) . . ?
C60 C59 H59A 121.5 . . ?
C58 C59 H59A 121.5 . . ?
C59 C60 S4 118.0(6) . . ?
C59 C60 H60A 121.0 . . ?
S4 C60 H60A 121.0 . . ?
C6' C1' Cl1 121.2(11) . . ?
C6' C1' C2' 117.1(14) . . ?
Cl1 C1' C2' 121.4(12) . . ?
C3' C2' C1' 116.8(12) . . ?
C3' C2' H2'A 120.2 . . ?
C1' C2' H2'A 123.0 . . ?
C4' C3' C2' 124(2) . . ?
C4' C3' H3'A 116.7 . . ?
C2' C3' H3'A 119.6 . . ?
C3' C4' C5' 125(2) . . ?
C3' C4' H4'A 118.0 . . ?
C5' C4' H4'A 116.6 . . ?
C6' C5' C4' 118.3(13) . . ?
C6' C5' H5'A 120.9 . . ?
C4' C5' H5'A 120.8 . . ?
C5' C6' C1' 118.6(11) . . ?
C5' C6' H6'A 120.8 . . ?
C1' C6' H6'A 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 C1 C2 C3 -1.0(10) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
C3 C4 C5 C6 179.1(6) . . . . ?
C3 C4 C5 C22 -2.2(9) . . . . ?
C22 C5 C6 C7 1.6(9) . . . . ?
C4 C5 C6 C7 -179.8(6) . . . . ?
C5 C6 C7 C20 -2.0(9) . . . . ?
C5 C6 C7 C8 -179.2(5) . . . . ?
C6 C7 C8 O1 -13.5(9) . . . . ?
C20 C7 C8 O1 169.4(6) . . . . ?
C6 C7 C8 C9 163.1(5) . . . . ?
C20 C7 C8 C9 -14.1(8) . . . . ?
O1 C8 C9 C10 13.3(9) . . . . ?
C7 C8 C9 C10 -163.3(6) . . . . ?
O1 C8 C9 C18 -167.5(6) . . . . ?
C7 C8 C9 C18 15.9(8) . . . . ?
C18 C9 C10 C11 2.6(9) . . . . ?
C8 C9 C10 C11 -178.2(6) . . . . ?
C9 C10 C11 C12 176.4(6) . . . . ?
C9 C10 C11 C16 -0.2(9) . . . . ?
C10 C11 C12 C13 -173.6(6) . . . . ?
C16 C11 C12 C13 2.9(10) . . . . ?
C11 C12 C13 C14 -2.8(10) . . . . ?
C12 C13 C14 C15 0.9(11) . . . . ?
C13 C14 C15 C16 0.8(11) . . . . ?
C14 C15 C16 C17 177.9(7) . . . . ?
C14 C15 C16 C11 -0.7(9) . . . . ?
C12 C11 C16 C17 -179.7(6) . . . . ?
C10 C11 C16 C17 -3.0(9) . . . . ?
C12 C11 C16 C15 -1.1(9) . . . . ?
C10 C11 C16 C15 175.7(6) . . . . ?
C15 C16 C17 C18 -174.6(6) . . . . ?
C11 C16 C17 C18 4.0(9) . . . . ?
C16 C17 C18 C9 -1.6(9) . . . . ?
C16 C17 C18 C19 172.2(6) . . . . ?
C10 C9 C18 C17 -1.7(9) . . . . ?
C8 C9 C18 C17 179.1(5) . . . . ?
C10 C9 C18 C19 -175.6(5) . . . . ?
C8 C9 C18 C19 5.2(8) . . . . ?
C17 C18 C19 C23 -82.7(6) . . . . ?
C9 C18 C19 C23 90.9(6) . . . . ?
C17 C18 C19 C27 36.3(7) . . . . ?
C9 C18 C19 C27 -150.0(5) . . . . ?
C17 C18 C19 C20 159.9(5) . . . . ?
C9 C18 C19 C20 -26.4(7) . . . . ?
C6 C7 C20 C21 0.3(9) . . . . ?
C8 C7 C20 C21 177.5(5) . . . . ?
C6 C7 C20 C19 174.0(5) . . . . ?
C8 C7 C20 C19 -8.8(8) . . . . ?
C23 C19 C20 C21 83.5(7) . . . . ?
C27 C19 C20 C21 -34.9(7) . . . . ?
C18 C19 C20 C21 -158.2(5) . . . . ?
C23 C19 C20 C7 -90.1(6) . . . . ?
C27 C19 C20 C7 151.6(5) . . . . ?
C18 C19 C20 C7 28.3(7) . . . . ?
C7 C20 C21 C22 1.6(9) . . . . ?
C19 C20 C21 C22 -172.0(5) . . . . ?
C20 C21 C22 C1 177.7(6) . . . . ?
C20 C21 C22 C5 -2.0(9) . . . . ?
C2 C1 C22 C21 179.9(6) . . . . ?
C2 C1 C22 C5 -0.3(9) . . . . ?
C6 C5 C22 C21 0.4(8) . . . . ?
C4 C5 C22 C21 -178.3(5) . . . . ?
C6 C5 C22 C1 -179.3(5) . . . . ?
C4 C5 C22 C1 1.9(8) . . . . ?
C27 C19 C23 C24 86.6(6) . . . . ?
C20 C19 C23 C24 -32.7(7) . . . . ?
C18 C19 C23 C24 -153.8(5) . . . . ?
C27 C19 C23 S1 -89.8(5) . . . . ?
C20 C19 C23 S1 151.0(4) . . . . ?
C18 C19 C23 S1 29.9(6) . . . . ?
C26 S1 C23 C19 176.7(5) . . . . ?
C26 S1 C23 C24 0.0(5) . . . . ?
C19 C23 C24 C25 -176.8(5) . . . . ?
S1 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C24 C25 C26 S1 -0.5(8) . . . . ?
C23 S1 C26 C25 0.3(6) . . . . ?
C23 C19 C27 C28 -5.1(8) . . . . ?
C20 C19 C27 C28 111.7(6) . . . . ?
C18 C19 C27 C28 -123.6(6) . . . . ?
C23 C19 C27 S2 175.2(4) . . . . ?
C20 C19 C27 S2 -68.0(6) . . . . ?
C18 C19 C27 S2 56.7(6) . . . . ?
C30 S2 C27 C28 1.8(5) . . . . ?
C30 S2 C27 C19 -178.4(5) . . . . ?
C19 C27 C28 C29 177.7(6) . . . . ?
S2 C27 C28 C29 -2.6(6) . . . . ?
C27 C28 C29 C30 2.4(8) . . . . ?
C28 C29 C30 S2 -1.1(8) . . . . ?
C27 S2 C30 C29 -0.4(5) . . . . ?
C52 C31 C32 C33 0.9(10) . . . . ?
C31 C32 C33 C34 0.3(10) . . . . ?
C32 C33 C34 C35 -2.7(10) . . . . ?
C33 C34 C35 C36 -176.9(6) . . . . ?
C33 C34 C35 C52 3.8(9) . . . . ?
C52 C35 C36 C37 -1.4(9) . . . . ?
C34 C35 C36 C37 179.3(6) . . . . ?
C35 C36 C37 C50 2.6(9) . . . . ?
C35 C36 C37 C38 179.8(5) . . . . ?
C36 C37 C38 O2 12.6(9) . . . . ?
C50 C37 C38 O2 -170.3(6) . . . . ?
C36 C37 C38 C39 -164.5(5) . . . . ?
C50 C37 C38 C39 12.6(8) . . . . ?
O2 C38 C39 C40 -12.6(9) . . . . ?
C37 C38 C39 C40 164.5(6) . . . . ?
O2 C38 C39 C48 167.3(6) . . . . ?
C37 C38 C39 C48 -15.6(8) . . . . ?
C48 C39 C40 C41 -4.2(9) . . . . ?
C38 C39 C40 C41 175.7(6) . . . . ?
C39 C40 C41 C42 -175.9(6) . . . . ?
C39 C40 C41 C46 1.6(9) . . . . ?
C40 C41 C42 C43 174.0(6) . . . . ?
C46 C41 C42 C43 -3.5(9) . . . . ?
C41 C42 C43 C44 1.1(10) . . . . ?
C42 C43 C44 C45 2.1(10) . . . . ?
C43 C44 C45 C46 -2.7(10) . . . . ?
C44 C45 C46 C47 -177.2(6) . . . . ?
C44 C45 C46 C41 0.3(9) . . . . ?
C40 C41 C46 C47 2.6(9) . . . . ?
C42 C41 C46 C47 -179.7(6) . . . . ?
C40 C41 C46 C45 -174.9(6) . . . . ?
C42 C41 C46 C45 2.8(9) . . . . ?
C45 C46 C47 C48 173.0(6) . . . . ?
C41 C46 C47 C48 -4.5(9) . . . . ?
C46 C47 C48 C39 2.0(9) . . . . ?
C46 C47 C48 C49 -172.3(5) . . . . ?
C40 C39 C48 C47 2.4(9) . . . . ?
C38 C39 C48 C47 -177.5(5) . . . . ?
C40 C39 C48 C49 176.5(5) . . . . ?
C38 C39 C48 C49 -3.3(9) . . . . ?
C47 C48 C49 C57 80.6(6) . . . . ?
C39 C48 C49 C57 -93.5(6) . . . . ?
C47 C48 C49 C53 -39.6(7) . . . . ?
C39 C48 C49 C53 146.3(5) . . . . ?
C47 C48 C49 C50 -162.3(5) . . . . ?
C39 C48 C49 C50 23.6(8) . . . . ?
C36 C37 C50 C51 -0.9(9) . . . . ?
C38 C37 C50 C51 -177.9(5) . . . . ?
C36 C37 C50 C49 -173.8(5) . . . . ?
C38 C37 C50 C49 9.2(9) . . . . ?
C48 C49 C50 C51 160.7(5) . . . . ?
C57 C49 C50 C51 -81.8(7) . . . . ?
C53 C49 C50 C51 37.5(7) . . . . ?
C48 C49 C50 C37 -26.5(7) . . . . ?
C57 C49 C50 C37 90.9(6) . . . . ?
C53 C49 C50 C37 -149.8(5) . . . . ?
C37 C50 C51 C52 -2.1(9) . . . . ?
C49 C50 C51 C52 170.8(5) . . . . ?
C32 C31 C52 C35 0.2(9) . . . . ?
C32 C31 C52 C51 179.9(6) . . . . ?
C36 C35 C52 C31 178.2(6) . . . . ?
C34 C35 C52 C31 -2.5(8) . . . . ?
C36 C35 C52 C51 -1.5(8) . . . . ?
C34 C35 C52 C51 177.8(5) . . . . ?
C50 C51 C52 C31 -176.4(6) . . . . ?
C50 C51 C52 C35 3.3(9) . . . . ?
C48 C49 C53 C54 123.3(7) . . . . ?
C57 C49 C53 C54 5.0(8) . . . . ?
C50 C49 C53 C54 -112.2(7) . . . . ?
C48 C49 C53 S3 -56.3(6) . . . . ?
C57 C49 C53 S3 -174.7(4) . . . . ?
C50 C49 C53 S3 68.1(6) . . . . ?
C56 S3 C53 C54 -0.1(5) . . . . ?
C56 S3 C53 C49 179.6(5) . . . . ?
C49 C53 C54 C55 -179.5(6) . . . . ?
S3 C53 C54 C55 0.2(7) . . . . ?
C53 C54 C55 C56 -0.3(8) . . . . ?
C54 C55 C56 S3 0.2(8) . . . . ?
C53 S3 C56 C55 -0.1(5) . . . . ?
C48 C49 C57 C58 142.0(6) . . . . ?
C53 C49 C57 C58 -97.7(7) . . . . ?
C50 C49 C57 C58 21.1(7) . . . . ?
C48 C49 C57 S4 -37.9(7) . . . . ?
C53 C49 C57 S4 82.4(6) . . . . ?
C50 C49 C57 S4 -158.9(5) . . . . ?
C60 S4 C57 C49 -177.4(5) . . . . ?
C60 S4 C57 C58 2.6(6) . . . . ?
C49 C57 C58 C59 177.5(6) . . . . ?
S4 C57 C58 C59 -2.5(7) . . . . ?
C57 C58 C59 C60 1.4(9) . . . . ?
C58 C59 C60 S4 0.2(11) . . . . ?
C57 S4 C60 C59 -1.7(8) . . . . ?
C6' C1' C2' C3' -3(2) . . . . ?
Cl1 C1' C2' C3' -176.9(13) . . . . ?
C1' C2' C3' C4' 3(3) . . . . ?
C2' C3' C4' C5' 0(3) . . . . ?
C3' C4' C5' C6' -1.9(17) . . . . ?
C4' C5' C6' C1' 0.9(14) . . . . ?
Cl1 C1' C6' C5' 175.1(8) . . . . ?
C2' C1' C6' C5' 1.6(15) . . . . ?

_refine_diff_density_max         4.186
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.220

####################################################################### 
# 
# 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_109p-3
_database_code_depnum_ccdc_archive 'CCDC 2039215'
loop_
_audit_author_name
_audit_author_address
'Danqing Liu'
;Shenzhen Univeristy
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_audit_creation_date             2019-11-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H17.5 O S4'
_chemical_formula_sum            'C34 H18 O S4'
_chemical_formula_weight         570.72
_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'
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'

_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                   10.5404(4)
_cell_length_b                   10.8365(4)
_cell_length_c                   13.1815(7)
_cell_angle_alpha                92.262(4)
_cell_angle_beta                 108.487(4)
_cell_angle_gamma                97.789(3)
_cell_volume                     1409.27(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5385
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5150
_cell_measurement_theta_min      3.5040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9459
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.567
_diffrn_reflns_theta_min         3.549
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  33.00   1.00    1.00    --  -40.98  38.00 -30.00   94
  2  ω    -62.00  30.00   1.00    1.00    --  -40.98  57.00-180.00   92
  3  ω     26.00  54.00   1.00    1.00    --   40.98-125.00-120.00   28
  4  ω     58.00  91.00   1.00    1.00    --   40.98-125.00 -30.00   33
  5  ω     35.00 113.00   1.00    1.00    --  106.95-125.00   0.00   78
  6  ω     35.00  74.00   1.00    1.00    --  106.95-125.00-150.00   39
  7  ω     92.00 121.00   1.00    1.00    --  106.95-125.00-150.00   29
  8  ω    130.00 160.00   1.00    1.00    --  106.95 -15.00-180.00   30
  9  ω     82.00 173.00   1.00    1.00    --  106.95  45.00-150.00   91
 10  ω    150.00 178.00   1.00    1.00    --  106.95 125.00-120.00   28
 11  ω    100.00 127.00   1.00    1.00    --  106.95 125.00  30.00   27
 12  ω    148.00 175.00   1.00    1.00    --  106.95 125.00  30.00   27
 13  ω    102.00 158.00   1.00    1.00    --  106.95 125.00 120.00   56
 14  ω    102.00 178.00   1.00    1.00    --  106.95 125.00 150.00   76
 15  ω     83.00 168.00   1.00    1.00    --  106.95  30.00 120.00   85
 16  ω     62.00 100.00   1.00    1.00    --  106.95 -77.00 150.00   38
 17  ω     36.00 128.00   1.00    1.00    --  106.95 -61.00  30.00   92
 18  ω     41.00 125.00   1.00    1.00    --  106.95 -45.00-180.00   84
 19  ω   -110.00 -37.00   1.00    1.00    --  -40.98 -57.00  30.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0291013000
_diffrn_orient_matrix_UB_12      -0.0126910000
_diffrn_orient_matrix_UB_13      -0.1070074000
_diffrn_orient_matrix_UB_21      0.1476818000
_diffrn_orient_matrix_UB_22      -0.0134588000
_diffrn_orient_matrix_UB_23      0.0616433000
_diffrn_orient_matrix_UB_31      -0.0410733000
_diffrn_orient_matrix_UB_32      -0.1428533000
_diffrn_orient_matrix_UB_33      -0.0072435000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4933
_reflns_number_total             5441
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+1.6490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(S4)=1-FVAR(1)
 Sof(S4B)=FVAR(1)
 Fixed Sof: S3(0.5) C33B(0.5) S3B(0.5) C30B(0.5) C30(0.5) C33(0.5) H33(0.5)
 H4B(0.5) H3(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C17(H17), C27(H27), C24(H24), C14(H14), C9(H9), C10(H10),
 C5(H5), C19(H19), C21(H21), C8(H8), C7(H7), C20(H20), C28(H28), C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_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 0.82025(6) 0.76611(5) 0.54890(5) 0.02624(15) Uani 1 1 d . . . . .
S2 S 0.92446(6) 0.41347(6) 0.60472(5) 0.03267(16) Uani 1 1 d . . . . .
S3 S 0.3772(3) 0.5151(3) 0.3071(3) 0.0175(7) Uani 0.5 1 d . . P A 1
O3 O 0.35050(17) 0.92831(17) 0.16143(13) 0.0296(4) Uani 1 1 d . . . . .
C1 C 0.4221(2) 0.8532(2) 0.33437(17) 0.0200(4) Uani 1 1 d . . . . .
C16 C 0.7522(2) 0.9617(2) 0.15289(16) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.3956(2) 0.7986(2) 0.53272(18) 0.0218(4) Uani 1 1 d . . . . .
C2 C 0.3267(2) 0.9016(2) 0.36774(18) 0.0224(4) Uani 1 1 d . . . . .
H2 H 0.272835 0.953052 0.324421 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3088(2) 0.8744(2) 0.46674(18) 0.0219(4) Uani 1 1 d . . . . .
C13 C 0.6580(2) 0.79865(19) 0.28484(17) 0.0195(4) Uani 1 1 d . . . . .
C15 C 0.8365(2) 0.8811(2) 0.21449(17) 0.0210(4) Uani 1 1 d . . . . .
C18 C 0.8060(2) 1.0507(2) 0.09479(17) 0.0229(5) Uani 1 1 d . . . . .
H18 H 0.751984 1.104581 0.054989 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5060(2) 0.77399(19) 0.39835(17) 0.0194(4) Uani 1 1 d . . . . .
C17 C 0.6184(2) 0.9548(2) 0.15512(17) 0.0214(4) Uani 1 1 d . . . . .
H17 H 0.560407 1.003506 0.112052 0.026 Uiso 1 1 calc R U . . .
C27 C 1.0057(2) 0.6352(2) 0.70578(19) 0.0287(5) Uani 1 1 d . . . . .
H27 H 1.051684 0.700894 0.757524 0.034 Uiso 1 1 calc R U . . .
C26 C 0.8995(2) 0.6454(2) 0.60861(18) 0.0237(5) Uani 1 1 d . . . . .
C12 C 0.5730(2) 0.8770(2) 0.22026(17) 0.0196(4) Uani 1 1 d . . . . .
C22 C 0.6001(2) 0.70984(19) 0.35296(17) 0.0191(4) Uani 1 1 d . . . . .
C24 C 0.7366(2) 0.5430(2) 0.45057(18) 0.0223(4) Uani 1 1 d . . . . .
H24 H 0.689304 0.475957 0.400706 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7860(2) 0.7993(2) 0.27909(17) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.840413 0.745212 0.318157 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1916(3) 0.8861(2) 0.5967(2) 0.0283(5) Uani 1 1 d . . . . .
H9 H 0.122589 0.912633 0.617633 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7109(2) 0.6631(2) 0.44144(17) 0.0200(4) Uani 1 1 d . . . . .
C10 C 0.2063(2) 0.9166(2) 0.50112(19) 0.0251(5) Uani 1 1 d . . . . .
H10 H 0.148463 0.965494 0.458151 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4918(2) 0.7482(2) 0.49598(17) 0.0215(4) Uani 1 1 d . . . . .
H5 H 0.546415 0.696634 0.538535 0.026 Uiso 1 1 calc R U . . .
C19 C 0.9375(2) 1.0566(2) 0.09778(18) 0.0259(5) Uani 1 1 d . . . . .
H19 H 0.972852 1.115897 0.060731 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4383(2) 0.8873(2) 0.23080(18) 0.0221(4) Uani 1 1 d . . . . .
C21 C 0.9708(2) 0.8877(2) 0.21294(18) 0.0248(5) Uani 1 1 d . . . . .
H21 H 1.025784 0.833158 0.250547 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2802(3) 0.8149(2) 0.6637(2) 0.0283(5) Uani 1 1 d . . . . .
H8 H 0.270257 0.795865 0.729231 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3810(2) 0.7731(2) 0.63346(18) 0.0247(5) Uani 1 1 d . . . . .
H7 H 0.440283 0.727785 0.679345 0.030 Uiso 1 1 calc R U . . .
C20 C 1.0204(2) 0.9747(2) 0.15589(19) 0.0266(5) Uani 1 1 d . . . . .
H20 H 1.109154 0.979169 0.155810 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4507(3) 0.4146(2) 0.15456(19) 0.0277(5) Uani 1 1 d . . . . .
C25 C 0.8450(2) 0.5335(2) 0.54621(18) 0.0227(5) Uani 1 1 d . . . . .
C29 C 0.5145(2) 0.5957(2) 0.27822(17) 0.0195(4) Uani 1 1 d . . . . .
C32 C 0.3631(3) 0.4015(2) 0.21303(18) 0.0265(5) Uani 1 1 d . . . . .
C28 C 1.0295(3) 0.5145(3) 0.7111(2) 0.0332(6) Uani 1 1 d . . . . .
H28 H 1.096685 0.489027 0.767452 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3073(3) 0.2163(2) 0.0968(2) 0.0355(6) Uani 1 1 d . . . . .
C33B C 0.423(3) 0.296(3) 0.079(3) 0.037(8) Uani 0.5 1 d . . P A 1
S4B S 0.4344(8) 0.2986(6) 0.0631(6) 0.0315(8) Uani 0.562(3) 1 d . . P A 1
S4 S 0.2563(5) 0.2731(4) 0.1922(4) 0.0312(7) Uani 0.438(3) 1 d . . P A 2
S3B S 0.5668(2) 0.5386(2) 0.1771(2) 0.0314(4) Uani 0.5 1 d . . P A 2
C30B C 0.3977(18) 0.5152(17) 0.2870(13) 0.022(3) Uani 0.5 1 d . . P A .
C30 C 0.5346(13) 0.5367(14) 0.2010(11) 0.055(3) Uani 0.5 1 d . . P A .
C33 C 0.274(2) 0.2844(17) 0.1745(14) 0.047(6) Uani 0.5 1 d . . P A .
H33 H 0.201611 0.257087 0.198569 0.056 Uiso 0.5 1 calc R U P B 1
H34 H 0.267(3) 0.134(3) 0.061(2) 0.038(8) Uiso 1 1 d . . . . .
H4B H 0.567(6) 0.299(5) 0.051(5) 0.032(15) Uiso 0.5 1 d . . P . .
H3 H 0.378(9) 0.524(8) 0.331(6) 0.00(3) Uiso 0.5 1 d . . P . .


_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 C26 1.729(2) . ?
S1 C23 1.753(2) . ?
S2 C25 1.718(2) . ?
S2 C28 1.719(3) . ?
S3 C29 1.742(4) . ?
S3 C32 1.670(4) . ?
S3 H3 0.33(7) . ?
O3 C11 1.224(3) . ?
C1 C2 1.373(3) . ?
C1 C6 1.422(3) . ?
C1 C11 1.483(3) . ?
C16 C15 1.422(3) . ?
C16 C18 1.422(3) . ?
C16 C17 1.412(3) . ?
C4 C3 1.423(3) . ?
C4 C5 1.415(3) . ?
C4 C7 1.418(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(3) . ?
C3 C10 1.418(3) . ?
C13 C12 1.424(3) . ?
C13 C22 1.537(3) . ?
C13 C14 1.374(3) . ?
C15 C14 1.419(3) . ?
C15 C21 1.414(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(3) . ?
C6 C22 1.535(3) . ?
C6 C5 1.377(3) . ?
C17 H17 0.9300 . ?
C17 C12 1.374(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.429(3) . ?
C27 C28 1.366(4) . ?
C26 C25 1.382(3) . ?
C12 C11 1.487(3) . ?
C22 C23 1.524(3) . ?
C22 C29 1.533(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.366(3) . ?
C24 C25 1.427(3) . ?
C14 H14 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.365(3) . ?
C9 C8 1.404(4) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.407(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.378(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.371(3) . ?
C7 H7 0.9300 . ?
C20 H20 0.9300 . ?
C31 C32 1.375(3) . ?
C31 C33B 1.53(3) . ?
C31 S4B 1.660(7) . ?
C31 S3B 1.639(3) . ?
C31 C30 1.477(15) . ?
C29 S3B 1.720(3) . ?
C29 C30B 1.448(17) . ?
C29 C30 1.270(13) . ?
C32 S4 1.621(5) . ?
C32 C30B 1.469(18) . ?
C32 C33 1.441(18) . ?
C28 H28 0.9300 . ?
C34 C33B 1.49(3) . ?
C34 S4B 1.695(8) . ?
C34 S4 1.645(5) . ?
C34 C33 1.400(19) . ?
C34 H34 0.97(3) . ?
S4B H4B 1.46(6) . ?
S3B C30 0.531(10) . ?
C30B H3 0.69(8) . ?
C33 H33 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
C26 S1 C23 91.34(11) . . ?
C25 S2 C28 91.00(12) . . ?
C29 S3 H3 110(10) . . ?
C32 S3 C29 89.7(2) . . ?
C32 S3 H3 150(10) . . ?
C2 C1 C6 121.0(2) . . ?
C2 C1 C11 118.8(2) . . ?
C6 C1 C11 120.25(19) . . ?
C15 C16 C18 119.5(2) . . ?
C17 C16 C15 118.71(19) . . ?
C17 C16 C18 121.7(2) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 C7 121.5(2) . . ?
C7 C4 C3 118.7(2) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 118.1(2) . . ?
C2 C3 C10 122.8(2) . . ?
C10 C3 C4 119.1(2) . . ?
C12 C13 C22 118.74(19) . . ?
C14 C13 C12 118.98(19) . . ?
C14 C13 C22 122.15(19) . . ?
C14 C15 C16 119.4(2) . . ?
C21 C15 C16 119.1(2) . . ?
C21 C15 C14 121.5(2) . . ?
C16 C18 H18 120.2 . . ?
C19 C18 C16 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C1 C6 C22 119.48(19) . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C22 121.51(19) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 C16 120.7(2) . . ?
C12 C17 H17 119.7 . . ?
C26 C27 H27 125.2 . . ?
C28 C27 H27 125.2 . . ?
C28 C27 C26 109.7(2) . . ?
C27 C26 S1 135.08(19) . . ?
C25 C26 S1 110.88(17) . . ?
C25 C26 C27 114.0(2) . . ?
C13 C12 C11 120.69(19) . . ?
C17 C12 C13 121.0(2) . . ?
C17 C12 C11 118.0(2) . . ?
C6 C22 C13 109.79(17) . . ?
C23 C22 C13 112.28(17) . . ?
C23 C22 C6 111.72(17) . . ?
C23 C22 C29 107.59(17) . . ?
C29 C22 C13 107.50(17) . . ?
C29 C22 C6 107.75(17) . . ?
C23 C24 H24 124.3 . . ?
C23 C24 C25 111.5(2) . . ?
C25 C24 H24 124.3 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C22 C23 S1 120.61(16) . . ?
C24 C23 S1 112.21(17) . . ?
C24 C23 C22 127.2(2) . . ?
C3 C10 H10 119.7 . . ?
C9 C10 C3 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
O3 C11 C1 122.5(2) . . ?
O3 C11 C12 122.1(2) . . ?
C1 C11 C12 115.26(18) . . ?
C15 C21 H21 119.9 . . ?
C20 C21 C15 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 H8 119.7 . . ?
C4 C7 H7 119.8 . . ?
C8 C7 C4 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C32 C31 C33B 108.7(13) . . ?
C32 C31 S4B 116.9(3) . . ?
C32 C31 S3B 120.8(2) . . ?
C32 C31 C30 102.1(5) . . ?
C33B C31 S4B 8.5(15) . . ?
C30 C31 C33B 149.0(14) . . ?
C30 C31 S4B 141.0(5) . . ?
C30 C31 S3B 18.7(4) . . ?
C26 C25 S2 111.03(17) . . ?
C26 C25 C24 114.1(2) . . ?
C24 C25 S2 134.89(18) . . ?
C22 C29 S3 119.21(19) . . ?
C22 C29 S3B 119.51(17) . . ?
C30B C29 S3 9.3(7) . . ?
C30B C29 C22 128.5(6) . . ?
C30B C29 S3B 111.5(6) . . ?
C30 C29 S3 109.9(6) . . ?
C30 C29 C22 130.3(6) . . ?
C30 C29 S3B 10.9(6) . . ?
C30 C29 C30B 100.6(9) . . ?
C31 C32 S3 118.5(2) . . ?
C31 C32 S4 118.5(3) . . ?
C31 C32 C30B 106.2(6) . . ?
C31 C32 C33 107.6(7) . . ?
C30B C32 S3 12.3(6) . . ?
C30B C32 S4 135.2(6) . . ?
C33 C32 S3 133.9(7) . . ?
C33 C32 S4 11.5(7) . . ?
C33 C32 C30B 146.1(9) . . ?
S2 C28 H28 122.9 . . ?
C27 C28 S2 114.24(19) . . ?
C27 C28 H28 122.9 . . ?
C33B C34 S4B 6.1(14) . . ?
C33B C34 H34 125(2) . . ?
S4B C34 H34 119.4(19) . . ?
S4 C34 H34 119.9(18) . . ?
C33 C34 C33B 105.9(14) . . ?
C33 C34 S4B 111.5(7) . . ?
C33 C34 S4 9.7(8) . . ?
C33 C34 H34 129(2) . . ?
C34 C33B C31 105(2) . . ?
C31 S4B C34 91.2(4) . . ?
C31 S4B H4B 107(2) . . ?
C34 S4B H4B 146(2) . . ?
C32 S4 C34 92.7(3) . . ?
C31 S3B C29 90.12(16) . . ?
C30 S3B C31 63.2(18) . . ?
C30 S3B C29 27.0(18) . . ?
C29 C30B C32 111.2(8) . . ?
C29 C30B H3 119(8) . . ?
C32 C30B H3 127(8) . . ?
C29 C30 C31 119.7(8) . . ?
S3B C30 C31 98(2) . . ?
S3B C30 C29 142(2) . . ?
C32 C33 H33 123.7 . . ?
C34 C33 C32 112.6(11) . . ?
C34 C33 H33 123.7 . . ?

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 C26 C25 S2 179.48(12) . . . . ?
S1 C26 C25 C24 -1.4(3) . . . . ?
S3 C29 C30B C32 -170(6) . . . . ?
S3 C29 C30 C31 -3.2(13) . . . . ?
S3 C32 C30B C29 172(5) . . . . ?
S3 C32 C33 C34 -176.5(5) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C1 C2 C3 C10 -176.3(2) . . . . ?
C1 C6 C22 C13 37.2(3) . . . . ?
C1 C6 C22 C23 162.40(19) . . . . ?
C1 C6 C22 C29 -79.6(2) . . . . ?
C1 C6 C5 C4 0.2(3) . . . . ?
C16 C15 C14 C13 -1.4(3) . . . . ?
C16 C15 C21 C20 2.6(3) . . . . ?
C16 C18 C19 C20 1.1(3) . . . . ?
C16 C17 C12 C13 -1.8(3) . . . . ?
C16 C17 C12 C11 171.4(2) . . . . ?
C4 C3 C10 C9 0.7(3) . . . . ?
C2 C1 C6 C22 173.1(2) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C1 C11 O3 -19.5(3) . . . . ?
C2 C1 C11 C12 156.2(2) . . . . ?
C2 C3 C10 C9 178.9(2) . . . . ?
C3 C4 C5 C6 1.9(3) . . . . ?
C3 C4 C7 C8 3.7(3) . . . . ?
C13 C12 C11 O3 -162.3(2) . . . . ?
C13 C12 C11 C1 22.0(3) . . . . ?
C13 C22 C23 S1 67.4(2) . . . . ?
C13 C22 C23 C24 -114.3(2) . . . . ?
C13 C22 C29 S3 -150.7(2) . . . . ?
C13 C22 C29 S3B 37.0(2) . . . . ?
C13 C22 C29 C30B -151.1(9) . . . . ?
C13 C22 C29 C30 38.7(9) . . . . ?
C15 C16 C18 C19 0.8(3) . . . . ?
C15 C16 C17 C12 3.7(3) . . . . ?
C15 C21 C20 C19 -0.7(3) . . . . ?
C18 C16 C15 C14 175.06(19) . . . . ?
C18 C16 C15 C21 -2.6(3) . . . . ?
C18 C16 C17 C12 -173.4(2) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C1 C11 O3 161.7(2) . . . . ?
C6 C1 C11 C12 -22.6(3) . . . . ?
C6 C22 C23 S1 -56.4(2) . . . . ?
C6 C22 C23 C24 121.8(2) . . . . ?
C6 C22 C29 S3 -32.4(3) . . . . ?
C6 C22 C29 S3B 155.22(18) . . . . ?
C6 C22 C29 C30B -32.8(9) . . . . ?
C6 C22 C29 C30 157.0(9) . . . . ?
C17 C16 C15 C14 -2.1(3) . . . . ?
C17 C16 C15 C21 -179.8(2) . . . . ?
C17 C16 C18 C19 177.9(2) . . . . ?
C17 C12 C11 O3 24.5(3) . . . . ?
C17 C12 C11 C1 -151.2(2) . . . . ?
C27 C26 C25 S2 -0.7(3) . . . . ?
C27 C26 C25 C24 178.4(2) . . . . ?
C26 S1 C23 C22 177.25(18) . . . . ?
C26 S1 C23 C24 -1.24(18) . . . . ?
C26 C27 C28 S2 -1.8(3) . . . . ?
C12 C13 C22 C6 -37.5(3) . . . . ?
C12 C13 C22 C23 -162.44(19) . . . . ?
C12 C13 C22 C29 79.4(2) . . . . ?
C12 C13 C14 C15 3.3(3) . . . . ?
C22 C13 C12 C17 -177.75(19) . . . . ?
C22 C13 C12 C11 9.2(3) . . . . ?
C22 C13 C14 C15 179.19(19) . . . . ?
C22 C6 C5 C4 -174.0(2) . . . . ?
C22 C29 S3B C31 169.88(18) . . . . ?
C22 C29 S3B C30 173(4) . . . . ?
C22 C29 C30B C32 -167.7(5) . . . . ?
C22 C29 C30 C31 168.0(5) . . . . ?
C22 C29 C30 S3B -8(4) . . . . ?
C14 C13 C12 C17 -1.8(3) . . . . ?
C14 C13 C12 C11 -174.8(2) . . . . ?
C14 C13 C22 C6 146.6(2) . . . . ?
C14 C13 C22 C23 21.7(3) . . . . ?
C14 C13 C22 C29 -96.4(2) . . . . ?
C14 C15 C21 C20 -175.1(2) . . . . ?
C9 C8 C7 C4 -1.5(4) . . . . ?
C23 S1 C26 C27 -178.3(3) . . . . ?
C23 S1 C26 C25 1.46(18) . . . . ?
C23 C22 C29 S3 88.2(2) . . . . ?
C23 C22 C29 S3B -84.2(2) . . . . ?
C23 C22 C29 C30B 87.8(9) . . . . ?
C23 C22 C29 C30 -82.4(9) . . . . ?
C23 C24 C25 S2 179.32(19) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C10 C9 C8 C7 -1.1(4) . . . . ?
C5 C4 C3 C2 -2.9(3) . . . . ?
C5 C4 C3 C10 175.3(2) . . . . ?
C5 C4 C7 C8 -174.9(2) . . . . ?
C5 C6 C22 C13 -148.6(2) . . . . ?
C5 C6 C22 C23 -23.4(3) . . . . ?
C5 C6 C22 C29 94.6(2) . . . . ?
C11 C1 C2 C3 -178.6(2) . . . . ?
C11 C1 C6 C22 -8.1(3) . . . . ?
C11 C1 C6 C5 177.5(2) . . . . ?
C21 C15 C14 C13 176.2(2) . . . . ?
C8 C9 C10 C3 1.5(3) . . . . ?
C7 C4 C3 C2 178.5(2) . . . . ?
C7 C4 C3 C10 -3.2(3) . . . . ?
C7 C4 C5 C6 -179.6(2) . . . . ?
C31 C32 S4 C34 -2.1(4) . . . . ?
C31 C32 C30B C29 -3.8(12) . . . . ?
C31 C32 C33 C34 4.2(15) . . . . ?
C31 S3B C30 C29 177(4) . . . . ?
C25 S2 C28 C27 1.2(2) . . . . ?
C25 C24 C23 S1 0.7(2) . . . . ?
C25 C24 C23 C22 -177.7(2) . . . . ?
C29 S3 C32 C31 -1.6(3) . . . . ?
C29 S3 C32 C30B -6(4) . . . . ?
C29 S3 C32 C33 179.2(12) . . . . ?
C29 C22 C23 S1 -174.48(15) . . . . ?
C29 C22 C23 C24 3.8(3) . . . . ?
C29 S3B C30 C31 -177(4) . . . . ?
C32 S3 C29 C22 -169.77(19) . . . . ?
C32 S3 C29 C30B 8(5) . . . . ?
C32 S3 C29 C30 2.6(7) . . . . ?
C32 C31 C33B C34 2(2) . . . . ?
C32 C31 S4B C34 -1.3(5) . . . . ?
C32 C31 S3B C29 1.2(3) . . . . ?
C32 C31 S3B C30 0(2) . . . . ?
C32 C31 C30 C29 2.0(12) . . . . ?
C32 C31 C30 S3B 179.7(18) . . . . ?
C28 S2 C25 C26 -0.26(19) . . . . ?
C28 S2 C25 C24 -179.2(3) . . . . ?
C28 C27 C26 S1 -178.7(2) . . . . ?
C28 C27 C26 C25 1.6(3) . . . . ?
C33B C31 C32 S3 176.8(14) . . . . ?
C33B C31 C32 C30B 177.8(16) . . . . ?
C33B C31 C32 C33 -3.8(17) . . . . ?
C33B C31 S4B C34 14(11) . . . . ?
C33B C31 C30 C29 -172(3) . . . . ?
C33B C34 S4B C31 -21(16) . . . . ?
C33B C34 C33 C32 -3(2) . . . . ?
S4B C31 C32 S3 179.2(4) . . . . ?
S4B C31 C32 C30B -179.8(8) . . . . ?
S4B C31 C32 C33 -1.4(9) . . . . ?
S4B C31 C33B C34 -163(13) . . . . ?
S4B C31 C30 C29 -176.5(6) . . . . ?
S4B C34 C33B C31 157(18) . . . . ?
S4B C34 C33 C32 -5.3(16) . . . . ?
S4 C32 C30B C29 173.3(5) . . . . ?
S4 C32 C33 C34 -158(6) . . . . ?
S4 C34 C33 C32 155(7) . . . . ?
S3B C31 C32 S4 -176.3(3) . . . . ?
S3B C31 C32 C30B 1.4(8) . . . . ?
S3B C31 C32 C33 179.8(9) . . . . ?
S3B C31 C30 C29 -178(3) . . . . ?
S3B C29 C30B C32 4.8(13) . . . . ?
S3B C29 C30 C31 176(5) . . . . ?
C30B C29 S3B C31 -3.4(8) . . . . ?
C30B C29 S3B C30 0(4) . . . . ?
C30B C29 C30 C31 -4.1(13) . . . . ?
C30B C29 C30 S3B 180(4) . . . . ?
C30B C32 S4 C34 -178.9(10) . . . . ?
C30B C32 C33 C34 -178.5(13) . . . . ?
C30 C31 C32 S3 0.2(6) . . . . ?
C30 C31 C32 S4 -176.4(6) . . . . ?
C30 C31 C32 C30B 1.3(10) . . . . ?
C30 C31 C32 C33 179.7(10) . . . . ?
C30 C31 C33B C34 175.6(12) . . . . ?
C30 C31 S4B C34 177.0(9) . . . . ?
C30 C31 S3B C29 1.5(19) . . . . ?
C30 C29 S3B C31 -3(4) . . . . ?
C30 C29 C30B C32 4.7(13) . . . . ?
C33 C32 S4 C34 17(5) . . . . ?
C33 C32 C30B C29 178.9(15) . . . . ?
C33 C34 C33B C31 0(2) . . . . ?
C33 C34 S4B C31 3.8(10) . . . . ?
C33 C34 S4 C32 -21(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 177.8 60.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.723
