# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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___S1
_audit_block_doi                 10.5517/cc88qfn
_database_code_depnum_ccdc_archive 'CCDC 246711'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1080/00387010600779146 2006
_audit_update_record             
;
2004-08-04 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C28 H16 Cl4 S4 '
_chemical_formula_moiety         'C28 H16 Cl4 S4 '
_chemical_formula_weight         622.49
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

#------------------------------------------------------------------------------

_cell_length_a                   6.9785(8)
_cell_length_b                   8.6803(9)
_cell_length_c                   22.884(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.887(6)
_cell_angle_gamma                90
_cell_volume                     1383.0(3)
_cell_formula_units_Z            0
_cell_measurement_reflns_used    6025
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.7
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    0.000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             0.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  1.000

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            14318
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         25.68
_diffrn_measured_fraction_theta_max 0.9459
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.9459
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement using reflections with F² > 2.0 sigma(F²).
The weighted R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2678
_reflns_number_gt                1864
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0940
_refine_ls_wR_factor_ref         0.0230
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         1889
_refine_ls_number_parameters     171
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
486.7080 574.0480 275.0400
;
_refine_ls_shift/su_max          0.0080
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl(2) Cl 0.29929(13) 1.11503(10) 0.61791(4) 0.0983(3) Uani 1.00 1 d . . .
Cl(1) Cl 0.95797(13) 0.41574(13) 0.21805(5) 0.1178(4) Uani 1.00 1 d . . .
S(2) S 0.13736(10) 0.63701(9) 0.41667(3) 0.0737(3) Uani 1.00 1 d . . .
S(1) S 0.28914(11) 0.33674(10) 0.38466(4) 0.0733(3) Uani 1.00 1 d . . .
C(1) C 0.6104(4) 0.4898(3) 0.34558(13) 0.0645(9) Uani 1.00 1 d . . .
C(2) C 0.7566(4) 0.5025(3) 0.30791(13) 0.0655(10) Uani 1.00 1 d . . .
C(9) C 0.1802(3) 0.7725(3) 0.47458(13) 0.0580(9) Uani 1.00 1 d . . .
C(8) C 0.4369(3) 0.4971(3) 0.47903(12) 0.0583(9) Uani 1.00 1 d . . .
C(12) C 0.2475(4) 0.9836(3) 0.5619(2) 0.0646(10) Uani 1.00 1 d . . .
C(6) C 0.4803(4) 0.3704(3) 0.33780(12) 0.0591(9) Uani 1.00 1 d . . .
C(13) C 0.1856(3) 0.8376(3) 0.57663(13) 0.0639(9) Uani 1.00 1 d . . .
C(14) C 0.1504(4) 0.7335(4) 0.53174(13) 0.0631(9) Uani 1.00 1 d . . .
C(11) C 0.2688(4) 1.0262(3) 0.5052(2) 0.0697(11) Uani 1.00 1 d . . .
C(10) C 0.2375(4) 0.9212(3) 0.4617(2) 0.0664(10) Uani 1.00 1 d . . .
C(7) C 0.3092(4) 0.4946(3) 0.43352(12) 0.0586(9) Uani 1.00 1 d . . .
C(3) C 0.7717(4) 0.3956(4) 0.26434(13) 0.0709(11) Uani 1.00 1 d . . .
C(5) C 0.4973(4) 0.2636(4) 0.29429(13) 0.0833(11) Uani 1.00 1 d . . .
C(4) C 0.6459(5) 0.2760(4) 0.2577(1) 0.0921(13) Uani 1.00 1 d . . .
H(1) H 0.3084(4) 1.1281(3) 0.4967(2) 0.083(1) Uiso 1.00 1 c . . .
H(2) H 0.2543(4) 0.9476(3) 0.4221(2) 0.080(1) Uiso 1.00 1 c . . .
H(3) H 0.1681(3) 0.8133(3) 0.61640(13) 0.0768(13) Uiso 1.00 1 c . . .
H(4) H 0.1072(4) 0.6326(4) 0.54012(13) 0.0755(13) Uiso 1.00 1 c . . .
H(5) H 0.6006(4) 0.5616(3) 0.37655(13) 0.0770(13) Uiso 1.00 1 c . . .
H(6) H 0.8437(4) 0.5867(3) 0.31063(13) 0.078(1) Uiso 1.00 1 c . . .
H(7) H 0.4049(4) 0.1836(4) 0.28870(13) 0.099(2) Uiso 1.00 1 c . . .
H(8) H 0.6610(5) 0.2031(4) 0.2274(1) 0.111(2) Uiso 1.00 1 c . . .



#==============================================================================

_computing_data_collection       PROCESS
_computing_cell_refinement       PROCESS
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl(2) C(12) 1.736(3) yes . .
Cl(1) C(3) 1.741(3) yes . .
S(2) C(9) 1.782(3) yes . .
S(2) C(7) 1.747(3) yes . .
S(1) C(6) 1.791(3) yes . .
S(1) C(7) 1.768(3) yes . .
C(1) C(2) 1.384(4) yes . .
C(1) C(6) 1.381(4) yes . .
C(1) H(5) 0.950(3) no . .
C(2) C(3) 1.372(4) yes . .
C(2) H(6) 0.950(3) no . .
C(9) C(14) 1.380(4) yes . .
C(9) C(10) 1.389(4) yes . .
C(8) C(7) 1.324(4) yes . .
C(12) C(13) 1.388(4) yes . .
C(12) C(11) 1.367(5) yes . .
C(6) C(5) 1.372(4) yes . .
C(13) C(14) 1.377(4) yes . .
C(13) H(3) 0.950(3) no . .
C(14) H(4) 0.950(3) no . .
C(11) C(10) 1.356(5) yes . .
C(11) H(1) 0.950(3) no . .
C(10) H(2) 0.950(3) no . .
C(3) C(4) 1.361(5) yes . .
C(5) C(4) 1.379(4) yes . .
C(5) H(7) 0.950(3) no . .
C(4) H(8) 0.950(4) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(9) S(2) C(7) 103.0(1) yes . . .
C(6) S(1) C(7) 102.8(1) yes . . .
C(2) C(1) C(6) 119.0(3) yes . . .
C(2) C(1) H(5) 120.4(3) no . . .
C(6) C(1) H(5) 120.6(3) no . . .
C(3) C(2) H(6) 119.2(3) no . . .
C(3) C(2) C(1) 119.7(3) yes . . .
H(6) C(2) C(1) 121.1(3) no . . .
C(14) C(9) C(10) 119.5(3) yes . . .
C(14) C(9) S(2) 121.0(2) yes . . .
C(10) C(9) S(2) 119.5(2) yes . . .
C(7) C(8) C8(3;1;1;1) 177.5(3) yes . . .
C(13) C(12) C(11) 122.2(3) yes . . .
C(13) C(12) Cl(2) 118.3(3) yes . . .
C(11) C(12) Cl(2) 119.5(2) yes . . .
C(5) C(6) S(1) 115.4(2) yes . . .
C(5) C(6) C(1) 120.8(3) yes . . .
S(1) C(6) C(1) 123.7(2) yes . . .
C(14) C(13) H(3) 122.8(3) no . . .
C(14) C(13) C(12) 117.4(3) yes . . .
H(3) C(13) C(12) 119.8(3) no . . .
H(4) C(14) C(9) 119.2(3) no . . .
H(4) C(14) C(13) 119.8(3) no . . .
C(9) C(14) C(13) 121.0(3) yes . . .
C(10) C(11) H(1) 120.7(4) no . . .
C(10) C(11) C(12) 119.5(3) yes . . .
H(1) C(11) C(12) 119.8(3) no . . .
H(2) C(10) C(9) 118.8(3) no . . .
H(2) C(10) C(11) 120.9(3) no . . .
C(9) C(10) C(11) 120.2(3) yes . . .
S(2) C(7) S(1) 112.6(1) yes . . .
S(2) C(7) C(8) 125.3(2) yes . . .
S(1) C(7) C(8) 122.0(2) yes . . .
C(4) C(3) Cl(1) 120.8(2) yes . . .
C(4) C(3) C(2) 121.1(3) yes . . .
Cl(1) C(3) C(2) 118.1(2) yes . . .
C(4) C(5) H(7) 120.5(3) no . . .
C(4) C(5) C(6) 119.5(3) yes . . .
H(7) C(5) C(6) 120.0(3) no . . .
H(8) C(4) C(3) 119.1(3) no . . .
H(8) C(4) C(5) 121.0(3) no . . .
C(3) C(4) C(5) 119.9(3) yes . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(7) S(2) C(9) C(14) -65.0(2) yes . . . .
C(7) S(2) C(9) C(10) 117.4(2) yes . . . .
C(9) S(2) C(7) S(1) 176.3(1) yes . . . .
C(9) S(2) C(7) C(8) -0.7(3) yes . . . .
C(7) S(1) C(6) C(1) 4.0(2) yes . . . .
C(7) S(1) C(6) C(5) -179.4(2) yes . . . .
C(6) S(1) C(7) S(2) 102.5(1) yes . . . .
C(6) S(1) C(7) C(8) -80.4(2) yes . . . .
C(6) C(1) C(2) C(3) -1.1(4) yes . . . .
C(6) C(1) C(2) H(6) 176.2(3) no . . . .
H(5) C(1) C(2) C(3) 178.3(3) no . . . .
H(5) C(1) C(2) H(6) -4.4(5) no . . . .
C(2) C(1) C(6) S(1) 177.9(2) yes . . . .
C(2) C(1) C(6) C(5) 1.5(4) yes . . . .
H(5) C(1) C(6) S(1) -1.5(4) no . . . .
H(5) C(1) C(6) C(5) -177.9(3) no . . . .
C(1) C(2) C(3) Cl(1) -179.9(2) yes . . . .
C(1) C(2) C(3) C(4) -0.5(5) yes . . . .
H(6) C(2) C(3) Cl(1) 2.8(5) no . . . .
H(6) C(2) C(3) C(4) -177.8(4) no . . . .
S(2) C(9) C(14) C(13) 179.2(2) yes . . . .
S(2) C(9) C(14) H(4) 0.4(4) no . . . .
C(10) C(9) C(14) C(13) -3.2(4) yes . . . .
C(10) C(9) C(14) H(4) 178.0(2) no . . . .
S(2) C(9) C(10) C(11) 179.3(2) yes . . . .
S(2) C(9) C(10) H(2) -0.8(4) no . . . .
C(14) C(9) C(10) C(11) 1.8(4) yes . . . .
C(14) C(9) C(10) H(2) -178.3(2) no . . . .
Cl(2) C(12) C(13) C(14) -178.2(2) yes . . . .
Cl(2) C(12) C(13) H(3) 2.3(4) no . . . .
C(11) C(12) C(13) C(14) 1.7(4) yes . . . .
C(11) C(12) C(13) H(3) -177.8(2) no . . . .
Cl(2) C(12) C(11) C(10) 176.8(2) yes . . . .
Cl(2) C(12) C(11) H(1) -1.7(4) no . . . .
C(13) C(12) C(11) C(10) -3.1(4) yes . . . .
C(13) C(12) C(11) H(1) 178.4(2) no . . . .
S(1) C(6) C(5) C(4) -177.0(3) yes . . . .
S(1) C(6) C(5) H(7) 5.0(4) no . . . .
C(1) C(6) C(5) C(4) -0.3(4) yes . . . .
C(1) C(6) C(5) H(7) -178.3(3) no . . . .
C(12) C(13) C(14) C(9) 1.5(4) yes . . . .
C(12) C(13) C(14) H(4) -179.7(2) no . . . .
H(3) C(13) C(14) C(9) -179.0(3) no . . . .
H(3) C(13) C(14) H(4) -0.3(5) no . . . .
C(12) C(11) C(10) C(9) 1.3(4) yes . . . .
C(12) C(11) C(10) H(2) -178.5(3) no . . . .
H(1) C(11) C(10) C(9) 179.8(3) no . . . .
H(1) C(11) C(10) H(2) -0.1(5) no . . . .
Cl(1) C(3) C(4) C(5) -178.9(3) yes . . . .
Cl(1) C(3) C(4) H(8) 0.1(5) no . . . .
C(2) C(3) C(4) C(5) 1.7(5) yes . . . .
C(2) C(3) C(4) H(8) -179.3(3) no . . . .
C(6) C(5) C(4) C(3) -1.3(5) yes . . . .
C(6) C(5) C(4) H(8) 179.7(3) no . . . .
H(7) C(5) C(4) C(3) 176.7(4) no . . . .
H(7) C(5) C(4) H(8) -2.3(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(2) Cl(1) 3.426(1) yes . 46504
Cl(2) C(13) 2.687(3) yes . 55501
Cl(2) C(11) 2.687(4) yes . 55501
Cl(2) H(1) 2.7804(9) no . 55501
Cl(2) H(3) 2.7737(9) no . 55501
Cl(1) Cl(2) 3.426(1) yes . 66404
Cl(1) C(2) 2.676(3) yes . 55501
Cl(1) C(4) 2.703(4) yes . 55501
Cl(1) H(6) 2.749(1) no . 55501
Cl(1) H(7) 3.434(1) no . 65502
Cl(1) H(8) 2.794(1) no . 55501
S(2) S(1) 2.925(1) yes . 55501
S(2) C(8) 2.735(3) yes . 55501
S(2) C(14) 2.759(3) yes . 55501
S(2) C(10) 2.746(3) yes . 55501
S(2) H(2) 2.8170(8) no . 55501
S(2) H(4) 2.8473(7) no . 55501
S(2) H(5) 3.4816(7) no . 55501
S(2) H(6) 3.0992(7) no . 45501
S(1) S(2) 2.925(1) yes . 55501
S(1) C(1) 2.804(3) yes . 55501
S(1) C(8) 2.713(3) yes . 55501
S(1) C(6) 1.791(3) yes . 55501
S(1) C(5) 2.683(3) yes . 55501
S(1) H(5) 2.9366(8) no . 55501
S(1) H(7) 2.7354(9) no . 55501
C(1) S(1) 2.804(3) yes . 55501
C(1) C(8) 3.361(4) yes . 55501
C(1) C(7) 3.007(4) yes . 55501
C(1) C(3) 2.382(4) yes . 55501
C(1) C(5) 2.394(4) yes . 55501
C(1) C(4) 2.759(4) yes . 55501
C(1) H(6) 2.043(3) no . 55501
C(1) H(7) 3.250(3) no . 55501
C(1) H(7) 3.498(3) no . 65502
C(1) H(8) 3.062(3) no . 65502
C(2) Cl(1) 2.676(3) yes . 55501
C(2) C(6) 2.383(4) yes . 55501
C(2) C(5) 2.756(4) yes . 55501
C(2) C(4) 2.379(5) yes . 55501
C(2) H(5) 2.037(3) no . 55501
C(2) H(7) 2.879(3) no . 65502
C(2) H(8) 3.229(3) no . 55501
C(2) H(8) 3.443(3) no . 65502
C(9) C(8) 2.985(4) yes . 55501
C(9) C(12) 2.728(4) yes . 55501
C(9) C(13) 2.400(4) yes . 55501
C(9) C(11) 2.380(4) yes . 55501
C(9) C(7) 2.762(4) yes . 55501
C(9) H(1) 3.244(3) no . 55501
C(9) H(2) 2.026(3) no . 55501
C(9) H(3) 3.271(3) no . 55501
C(9) H(4) 2.021(3) no . 55501
C(8) S(2) 2.735(3) yes . 55501
C(8) S(1) 2.713(3) yes . 55501
C(8) C(1) 3.361(4) yes . 55501
C(8) C(9) 2.985(4) yes . 55501
C(8) C(6) 3.446(4) yes . 55501
C(8) C(14) 3.161(4) yes . 55501
C(8) H(4) 3.012(3) no . 55501
C(8) H(5) 2.735(3) no . 55501
C(12) C(9) 2.728(4) yes . 55501
C(12) C(14) 2.363(4) yes . 55501
C(12) C(10) 2.352(5) yes . 55501
C(12) H(1) 2.015(3) no . 55501
C(12) H(2) 3.218(3) no . 55501
C(12) H(3) 2.035(3) no . 55501
C(12) H(4) 3.228(3) no . 55501
C(6) S(1) 1.791(3) yes . 55501
C(6) C(2) 2.383(4) yes . 55501
C(6) C(8) 3.446(4) yes . 55501
C(6) C(7) 2.782(4) yes . 55501
C(6) C(3) 2.734(4) yes . 55501
C(6) C(4) 2.377(4) yes . 55501
C(6) H(5) 2.036(3) no . 55501
C(6) H(6) 3.249(3) no . 55501
C(6) H(7) 2.022(3) no . 55501
C(6) H(8) 3.242(3) no . 55501
C(6) H(8) 3.368(3) no . 65502
C(13) Cl(2) 2.687(3) yes . 55501
C(13) C(9) 2.400(4) yes . 55501
C(13) C(11) 2.413(4) yes . 55501
C(13) C(10) 2.776(5) yes . 55501
C(13) H(1) 3.263(3) no . 55501
C(13) H(4) 2.025(3) no . 55501
C(14) S(2) 2.759(3) yes . 55501
C(14) C(8) 3.161(4) yes . 55501
C(14) C(12) 2.363(4) yes . 55501
C(14) C(11) 2.752(4) yes . 55501
C(14) C(10) 2.393(4) yes . 55501
C(14) C(7) 3.305(4) yes . 55501
C(14) H(2) 3.244(3) no . 55501
C(14) H(3) 2.053(3) no . 55501
C(11) Cl(2) 2.687(4) yes . 55501
C(11) C(9) 2.380(4) yes . 55501
C(11) C(13) 2.413(4) yes . 55501
C(11) C(14) 2.752(4) yes . 55501
C(11) H(2) 2.016(4) no . 55501
C(11) H(3) 3.260(4) no . 55501
C(10) S(2) 2.746(3) yes . 55501
C(10) C(12) 2.352(5) yes . 55501
C(10) C(13) 2.776(5) yes . 55501
C(10) C(14) 2.393(4) yes . 55501
C(10) H(1) 2.014(3) no . 55501
C(10) H(4) 3.247(3) no . 55501
C(7) C(1) 3.007(4) yes . 55501
C(7) C(9) 2.762(4) yes . 55501
C(7) C(6) 2.782(4) yes . 55501
C(7) C(14) 3.305(4) yes . 55501
C(7) H(4) 3.137(3) no . 55501
C(7) H(5) 2.556(3) no . 55501
C(3) C(1) 2.382(4) yes . 55501
C(3) C(6) 2.734(4) yes . 55501
C(3) C(5) 2.372(4) yes . 55501
C(3) H(5) 3.242(3) no . 55501
C(3) H(6) 2.014(3) no . 55501
C(3) H(7) 3.231(3) no . 55501
C(3) H(7) 3.007(3) no . 65502
C(3) H(8) 2.003(3) no . 55501
C(5) S(1) 2.683(3) yes . 55501
C(5) C(1) 2.394(4) yes . 55501
C(5) C(2) 2.756(4) yes . 55501
C(5) C(3) 2.372(4) yes . 55501
C(5) H(5) 3.252(3) no . 55501
C(5) H(8) 2.039(3) no . 55501
C(4) Cl(1) 2.703(4) yes . 55501
C(4) C(1) 2.759(4) yes . 55501
C(4) C(2) 2.379(5) yes . 55501
C(4) C(6) 2.377(4) yes . 55501
C(4) H(6) 3.228(4) no . 55501
C(4) H(7) 2.033(3) no . 55501
H(1) Cl(2) 2.7804(9) no . 55501
H(1) S(1) 3.1352(9) no . 56501
H(1) C(9) 3.244(3) no . 55501
H(1) C(8) 3.358(3) no . 56501
H(1) C(12) 2.015(3) no . 55501
H(1) C(13) 3.263(3) no . 55501
H(1) C(10) 2.014(3) no . 55501
H(1) C(7) 3.495(3) no . 56501
H(2) Cl(1) 3.451(1) no . 65502
H(2) S(2) 2.8170(8) no . 55501
H(2) S(1) 3.4973(9) no . 56501
H(2) C(9) 2.026(3) no . 55501
H(2) C(12) 3.218(3) no . 55501
H(2) C(14) 3.244(3) no . 55501
H(2) C(11) 2.016(4) no . 55501
H(3) Cl(2) 2.7737(9) no . 55501
H(3) C(9) 3.271(3) no . 55501
H(3) C(12) 2.035(3) no . 55501
H(3) C(14) 2.053(3) no . 55501
H(3) C(11) 3.260(4) no . 55501
H(4) S(2) 2.8473(7) no . 55501
H(4) C(9) 2.021(3) no . 55501
H(4) C(8) 3.012(3) no . 55501
H(4) C(12) 3.228(3) no . 55501
H(4) C(13) 2.025(3) no . 55501
H(4) C(10) 3.247(3) no . 55501
H(4) C(7) 3.137(3) no . 55501
H(5) S(2) 3.4816(7) no . 55501
H(5) S(1) 2.9366(8) no . 55501
H(5) C(2) 2.037(3) no . 55501
H(5) C(8) 2.735(3) no . 55501
H(5) C(6) 2.036(3) no . 55501
H(5) C(7) 2.556(3) no . 55501
H(5) C(3) 3.242(3) no . 55501
H(5) C(5) 3.252(3) no . 55501
H(6) Cl(1) 2.749(1) no . 55501
H(6) S(2) 3.0992(7) no . 65501
H(6) C(1) 2.043(3) no . 55501
H(6) C(6) 3.249(3) no . 55501
H(6) C(3) 2.014(3) no . 55501
H(6) C(4) 3.228(4) no . 55501
H(7) S(1) 2.7354(9) no . 55501
H(7) C(1) 3.250(3) no . 55501
H(7) C(6) 2.022(3) no . 55501
H(7) C(3) 3.231(3) no . 55501
H(7) C(4) 2.033(3) no . 55501
H(8) Cl(1) 2.794(1) no . 55501
H(8) C(2) 3.229(3) no . 55501
H(8) C(6) 3.242(3) no . 55501
H(8) C(3) 2.003(3) no . 55501
H(8) C(5) 2.039(3) no . 55501
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe 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 FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_246711-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1713358'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_database_code_ICSD              246711
_chemical_name_systematic        'Yttrium Vanadate(V)'
_chemical_formula_sum            'O4 V1 Y1'
_cell_length_a                   5.032
_cell_length_b                   5.032
_cell_length_c                   11.233
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     284.43
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   'I 41/a Z'
_symmetry_Int_Tables_number      88
_symmetry_cell_setting           tetragonal
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-y+3/4, x+3/4, -z+3/4'
2 'y+1/4, -x+3/4, -z+3/4'
3 'x, y+1/2, -z'
4 '-x, -y, -z'
5 'y+1/4, -x+1/4, z+1/4'
6 '-y+3/4, x+1/4, z+1/4'
7 '-x, -y+1/2, z'
8 'x, y, z'
9 '-y+1/4, x+1/4, -z+1/4'
10 'y+3/4, -x+1/4, -z+1/4'
11 'x+1/2, y, -z+1/2'
12 '-x+1/2, -y+1/2, -z+1/2'
13 'y+3/4, -x+3/4, z+3/4'
14 '-y+1/4, x+3/4, z+3/4'
15 '-x+1/2, -y, z+1/2'
16 'x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Y1 Y3+ 0 0.25 0.625
V1 V5+ 0 0.25 0.125
O1 O2- 0.2454 0.609 0.5441

#End of data_246711-ICSD


####################################################################### 
# 
# 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_mo_2tpcpo20231126_autored
_database_code_depnum_ccdc_archive 'CCDC 2467116'
loop_
_audit_author_name
_audit_author_address
'Bai Zhehao'
;Fuzhou University
China
;
_audit_update_record             
;
2025-06-25 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_audit_creation_date             2025-03-29
_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        
3,4-bis[4-(methylthio)phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
_chemical_formula_moiety         'C31 H24 O S2'
_chemical_formula_sum            'C31 H24 O S2'
_chemical_formula_weight         476.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 S2 O'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5837(7)
_cell_length_b                   22.8831(13)
_cell_length_c                   12.2993(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.418(7)
_cell_angle_gamma                90
_cell_volume                     2405.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7686
_cell_measurement_temperature    296.15(10)
_cell_measurement_theta_max      30.4530
_cell_measurement_theta_min      1.7710
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.135a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.15(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -25.75 154.25   1.00    1.00 -25.75   0.00  73.76    --   180
  2  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  3  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  4  φ    -25.75 154.25   1.00    1.00 -25.75   0.00  73.76    --   180
  5  φ   -339.92  20.08   0.50    1.00  15.81  -9.84 -59.25    --   720
  6  ω    -65.46   0.04   0.50    1.00    --  -19.33  94.56 145.16  131
  7  ω    -60.89   0.11   0.50    1.00    --  -14.77  94.56 -34.84  122
  8  ω   -100.81  15.69   0.50    1.00    --   -9.84 -59.25 -51.92  233
  9  ω    -65.46   0.04   0.50    1.00    --  -19.33  94.56  73.16  131
 10  ω   -100.81  15.69   0.50    1.00    --   -9.84 -59.25 164.08  233
 11  φ   -350.61   9.39   0.50    1.00   6.98  -9.84 -28.85    --   720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0604136000
_diffrn_orient_matrix_UB_12      0.0158045000
_diffrn_orient_matrix_UB_13      0.0304222000
_diffrn_orient_matrix_UB_21      0.0364110000
_diffrn_orient_matrix_UB_22      -0.0266708000
_diffrn_orient_matrix_UB_23      0.0173679000
_diffrn_orient_matrix_UB_31      0.0437603000
_diffrn_orient_matrix_UB_32      0.0003781000
_diffrn_orient_matrix_UB_33      -0.0461115000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2918
_reflns_number_total             4234
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.43.135a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2                       '
_computing_data_reduction        'CrysAlisPro 1.171.43.135a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.034
_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)+(0.0584P)²+0.6716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27),
  C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c), C31(H31a,H31b,H31c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.28560(10) 0.79115(3) 0.31320(6) 0.0364(2) Uani 1 1 d . . . . .
S2 S 0.25337(9) 0.72601(3) 0.95467(6) 0.0361(2) Uani 1 1 d . . . . .
O1 O 0.2204(2) 0.39771(8) 0.49250(15) 0.0339(5) Uani 1 1 d . . . . .
C1 C 0.2108(3) 0.49489(11) 0.3208(2) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.2697(3) 0.44693(12) 0.2684(2) 0.0266(6) Uani 1 1 d . . . . .
H2 H 0.316687 0.416510 0.309557 0.032 Uiso 1 1 calc R . . . .
C3 C 0.2589(3) 0.44416(13) 0.1550(2) 0.0309(7) Uani 1 1 d . . . . .
H3 H 0.300859 0.412351 0.120795 0.037 Uiso 1 1 calc R . . . .
C4 C 0.1867(4) 0.48801(13) 0.0934(2) 0.0331(7) Uani 1 1 d . . . . .
H4 H 0.182105 0.486438 0.017570 0.040 Uiso 1 1 calc R . . . .
C5 C 0.1212(3) 0.53438(12) 0.1437(2) 0.0303(7) Uani 1 1 d . . . . .
H5 H 0.068282 0.563272 0.101788 0.036 Uiso 1 1 calc R . . . .
C6 C 0.1337(3) 0.53818(12) 0.2565(2) 0.0260(6) Uani 1 1 d . . . . .
H6 H 0.090210 0.569970 0.289767 0.031 Uiso 1 1 calc R . . . .
C7 C 0.2316(3) 0.49999(12) 0.4408(2) 0.0248(6) Uani 1 1 d . . . . .
C8 C 0.2345(3) 0.44912(12) 0.5182(2) 0.0251(6) Uani 1 1 d . . . . .
C9 C 0.2589(3) 0.47350(12) 0.6318(2) 0.0246(6) Uani 1 1 d . . . . .
C10 C 0.2623(3) 0.53243(12) 0.6224(2) 0.0233(6) Uani 1 1 d . . . . .
C11 C 0.2479(3) 0.54869(12) 0.5022(2) 0.0227(6) Uani 1 1 d . . . . .
C12 C 0.2911(3) 0.43573(12) 0.7291(2) 0.0240(6) Uani 1 1 d . . . . .
C13 C 0.2200(3) 0.38094(12) 0.7354(2) 0.0295(7) Uani 1 1 d . . . . .
H13 H 0.147558 0.368470 0.679181 0.035 Uiso 1 1 calc R . . . .
C14 C 0.2574(4) 0.34513(13) 0.8253(2) 0.0367(8) Uani 1 1 d . . . . .
H14 H 0.207425 0.309262 0.829754 0.044 Uiso 1 1 calc R . . . .
C15 C 0.3676(4) 0.36219(13) 0.9078(2) 0.0377(8) Uani 1 1 d . . . . .
H15 H 0.393293 0.337700 0.967164 0.045 Uiso 1 1 calc R . . . .
C16 C 0.4398(4) 0.41581(13) 0.9020(2) 0.0358(8) Uani 1 1 d . . . . .
H16 H 0.514197 0.427488 0.957582 0.043 Uiso 1 1 calc R . . . .
C17 C 0.4020(3) 0.45225(13) 0.8138(2) 0.0300(7) Uani 1 1 d . . . . .
H17 H 0.451341 0.488326 0.810852 0.036 Uiso 1 1 calc R . . . .
C18 C 0.2612(3) 0.60885(11) 0.4612(2) 0.0220(6) Uani 1 1 d . . . . .
C19 C 0.3780(3) 0.62208(12) 0.3944(2) 0.0262(6) Uani 1 1 d . . . . .
H19 H 0.449462 0.593230 0.379746 0.031 Uiso 1 1 calc R . . . .
C20 C 0.3912(3) 0.67686(12) 0.3490(2) 0.0283(7) Uani 1 1 d . . . . .
H20 H 0.471962 0.684736 0.305823 0.034 Uiso 1 1 calc R . . . .
C21 C 0.2835(3) 0.72026(12) 0.3680(2) 0.0262(6) Uani 1 1 d . . . . .
C22 C 0.1663(3) 0.70752(12) 0.4356(2) 0.0265(6) Uani 1 1 d . . . . .
H22 H 0.094072 0.736231 0.449409 0.032 Uiso 1 1 calc R . . . .
C23 C 0.1558(3) 0.65295(11) 0.4822(2) 0.0243(6) Uani 1 1 d . . . . .
H23 H 0.077869 0.645522 0.528038 0.029 Uiso 1 1 calc R . . . .
C24 C 0.4271(4) 0.78748(13) 0.2154(2) 0.0361(7) Uani 1 1 d . . . . .
H24A H 0.398356 0.757148 0.163468 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.528233 0.779084 0.252263 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.430547 0.824253 0.178169 0.054 Uiso 1 1 calc GR . . . .
C25 C 0.2690(3) 0.57716(12) 0.7090(2) 0.0225(6) Uani 1 1 d . . . . .
C26 C 0.1746(3) 0.57186(12) 0.7946(2) 0.0272(7) Uani 1 1 d . . . . .
H26 H 0.113255 0.538610 0.799144 0.033 Uiso 1 1 calc R . . . .
C27 C 0.1702(3) 0.61519(12) 0.8734(2) 0.0279(7) Uani 1 1 d . . . . .
H27 H 0.106094 0.610752 0.929718 0.033 Uiso 1 1 calc R . . . .
C28 C 0.2613(3) 0.66513(12) 0.8684(2) 0.0257(6) Uani 1 1 d . . . . .
C29 C 0.3597(3) 0.66999(12) 0.7845(2) 0.0268(6) Uani 1 1 d . . . . .
H29 H 0.424127 0.702517 0.781626 0.032 Uiso 1 1 calc R . . . .
C30 C 0.3622(3) 0.62721(12) 0.7062(2) 0.0258(6) Uani 1 1 d . . . . .
H30 H 0.427068 0.631620 0.650370 0.031 Uiso 1 1 calc R . . . .
C31 C 0.1217(4) 0.70403(16) 1.0523(3) 0.0488(9) Uani 1 1 d . . . . .
H31A H 0.024069 0.691916 1.014606 0.073 Uiso 1 1 calc GR . . . .
H31B H 0.104040 0.736334 1.099435 0.073 Uiso 1 1 calc GR . . . .
H31C H 0.166780 0.672116 1.095129 0.073 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 C21 1.757(3) . ?
S1 C24 1.790(3) . ?
S2 C28 1.757(3) . ?
S2 C31 1.797(3) . ?
O1 C8 1.221(3) . ?
C1 C2 1.392(4) . ?
C1 C6 1.395(4) . ?
C1 C7 1.475(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.502(4) . ?
C7 C11 1.346(4) . ?
C8 C9 1.502(4) . ?
C9 C10 1.354(4) . ?
C9 C12 1.481(4) . ?
C10 C11 1.518(3) . ?
C10 C25 1.474(4) . ?
C11 C18 1.474(4) . ?
C12 C13 1.400(4) . ?
C12 C17 1.395(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(4) . ?
C18 C23 1.396(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(4) . ?
C21 C22 1.395(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.393(3) . ?
C25 C30 1.399(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(4) . ?
C28 C29 1.398(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(4) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C21 S1 C24 104.27(14) . . ?
C28 S2 C31 104.16(14) . . ?
C2 C1 C6 118.1(2) . . ?
C2 C1 C7 120.7(2) . . ?
C6 C1 C7 121.2(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C7 C8 124.4(2) . . ?
C11 C7 C1 128.6(2) . . ?
C11 C7 C8 107.0(2) . . ?
O1 C8 C7 126.0(2) . . ?
O1 C8 C9 126.9(2) . . ?
C9 C8 C7 107.1(2) . . ?
C10 C9 C8 107.0(2) . . ?
C10 C9 C12 130.3(2) . . ?
C12 C9 C8 122.3(2) . . ?
C9 C10 C11 109.1(2) . . ?
C9 C10 C25 129.0(2) . . ?
C25 C10 C11 121.8(2) . . ?
C7 C11 C10 109.7(2) . . ?
C7 C11 C18 126.0(2) . . ?
C18 C11 C10 124.1(2) . . ?
C13 C12 C9 121.2(3) . . ?
C17 C12 C9 120.5(2) . . ?
C17 C12 C13 118.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C11 119.3(2) . . ?
C19 C18 C23 118.0(2) . . ?
C23 C18 C11 122.6(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.9(2) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 S1 124.3(2) . . ?
C20 C21 C22 118.6(3) . . ?
C22 C21 S1 117.1(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C10 120.0(2) . . ?
C26 C25 C30 117.7(2) . . ?
C30 C25 C10 122.3(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 S2 124.8(2) . . ?
C27 C28 C29 118.7(2) . . ?
C29 C28 S2 116.3(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.3(2) . . ?
C29 C30 H30 119.4 . . ?
S2 C31 H31A 109.5 . . ?
S2 C31 H31B 109.5 . . ?
S2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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 C21 C22 C23 -179.9(2) . . . . ?
S2 C28 C29 C30 -173.5(2) . . . . ?
O1 C8 C9 C10 -177.8(3) . . . . ?
O1 C8 C9 C12 8.8(4) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C1 C7 C8 O1 0.1(4) . . . . ?
C1 C7 C8 C9 179.7(2) . . . . ?
C1 C7 C11 C10 178.7(3) . . . . ?
C1 C7 C11 C18 -5.3(5) . . . . ?
C2 C1 C6 C5 -2.2(4) . . . . ?
C2 C1 C7 C8 -33.4(4) . . . . ?
C2 C1 C7 C11 148.2(3) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C3 C4 C5 C6 2.8(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C6 C1 C2 C3 3.4(4) . . . . ?
C6 C1 C7 C8 147.5(3) . . . . ?
C6 C1 C7 C11 -30.9(4) . . . . ?
C7 C1 C2 C3 -175.7(3) . . . . ?
C7 C1 C6 C5 176.9(2) . . . . ?
C7 C8 C9 C10 2.6(3) . . . . ?
C7 C8 C9 C12 -170.8(2) . . . . ?
C7 C11 C18 C19 -55.8(4) . . . . ?
C7 C11 C18 C23 121.0(3) . . . . ?
C8 C7 C11 C10 0.0(3) . . . . ?
C8 C7 C11 C18 176.1(3) . . . . ?
C8 C9 C10 C11 -2.6(3) . . . . ?
C8 C9 C10 C25 173.9(3) . . . . ?
C8 C9 C12 C13 -36.4(4) . . . . ?
C8 C9 C12 C17 139.0(3) . . . . ?
C9 C10 C11 C7 1.7(3) . . . . ?
C9 C10 C11 C18 -174.4(3) . . . . ?
C9 C10 C25 C26 -43.9(4) . . . . ?
C9 C10 C25 C30 139.3(3) . . . . ?
C9 C12 C13 C14 177.1(2) . . . . ?
C9 C12 C17 C16 -176.1(2) . . . . ?
C10 C9 C12 C13 151.8(3) . . . . ?
C10 C9 C12 C17 -32.8(4) . . . . ?
C10 C11 C18 C19 119.7(3) . . . . ?
C10 C11 C18 C23 -63.5(4) . . . . ?
C10 C25 C26 C27 -175.5(3) . . . . ?
C10 C25 C30 C29 176.1(3) . . . . ?
C11 C7 C8 O1 178.8(3) . . . . ?
C11 C7 C8 C9 -1.6(3) . . . . ?
C11 C10 C25 C26 132.2(3) . . . . ?
C11 C10 C25 C30 -44.6(4) . . . . ?
C11 C18 C19 C20 176.7(3) . . . . ?
C11 C18 C23 C22 -175.3(3) . . . . ?
C12 C9 C10 C11 170.2(3) . . . . ?
C12 C9 C10 C25 -13.3(5) . . . . ?
C12 C13 C14 C15 -1.8(4) . . . . ?
C13 C12 C17 C16 -0.6(4) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C12 -0.1(4) . . . . ?
C17 C12 C13 C14 1.6(4) . . . . ?
C18 C19 C20 C21 -1.4(4) . . . . ?
C19 C18 C23 C22 1.5(4) . . . . ?
C19 C20 C21 S1 -178.9(2) . . . . ?
C19 C20 C21 C22 1.8(4) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C18 -1.1(4) . . . . ?
C23 C18 C19 C20 -0.3(4) . . . . ?
C24 S1 C21 C20 9.9(3) . . . . ?
C24 S1 C21 C22 -170.7(2) . . . . ?
C25 C10 C11 C7 -175.1(2) . . . . ?
C25 C10 C11 C18 8.8(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C25 C30 C29 -0.6(4) . . . . ?
C26 C27 C28 S2 173.8(2) . . . . ?
C26 C27 C28 C29 -1.7(4) . . . . ?
C27 C28 C29 C30 2.3(4) . . . . ?
C28 C29 C30 C25 -1.2(4) . . . . ?
C30 C25 C26 C27 1.3(4) . . . . ?
C31 S2 C28 C27 5.7(3) . . . . ?
C31 S2 C28 C29 -178.8(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.385
_oxdiff_exptl_absorpt_empirical_full_min 0.669
