# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_pcf18601_test02
_database_code_depnum_ccdc_archive 'CCDC 2285742'
loop_
_audit_author_name
_audit_author_address
'chandu palasetty'
;IISER KOLKATA
India
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_audit_creation_date             2023-07-31
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 O6 S'
_chemical_formula_sum            'C20 H20 O6 S'
_chemical_formula_weight         388.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 O6 S'
_chemical_oxdiff_usercomment     @RT
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.84590(10)
_cell_length_b                   10.37070(10)
_cell_length_c                   26.6399(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3825.27(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14092
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0360
_cell_measurement_theta_min      3.2970
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21551
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.165
_diffrn_reflns_theta_min         3.318
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  61.00   0.50    0.40    --   40.33 -56.00 -18.00  174
  2  ω     29.00  64.00   0.50    3.00    --   96.67 -56.00 -18.00   70
  3  ω     30.00 108.00   0.50    3.00    --   96.67-117.00  60.00  156
  4  ω     42.00  68.00   0.50    3.00    --   96.67 -68.00  90.00   52
  5  ω     27.00 109.00   0.50    3.00    --   96.67-109.00 109.00  164
  6  ω     22.00  81.00   0.50    0.40    --   40.33-109.00 109.00  118
  7  ω    -24.00  35.00   0.50    0.40    --  -40.33  12.00-120.00  118
  8  ω    -27.00  65.00   0.50    0.40    --   40.33 -68.00-167.00  184
  9  ω     41.00  99.00   0.50    0.40    --   40.33-138.00-120.00  116
 10  ω     36.00 101.00   0.50    3.00    --   96.67-117.00-150.00  130
 11  ω     29.00  83.00   0.50    3.00    --   96.67 -68.00-167.00  108
 12  ω     31.00  57.00   0.50    3.00    --   96.67 -50.00-150.00   52
 13  ω     30.00  56.00   0.50    3.00    --   96.67 -50.00-180.00   52
 14  ω     16.00 108.00   0.50    0.40    --   40.33  68.00 -34.00  184
 15  ω     73.00 165.00   0.50    3.00    --   96.67  68.00 -34.00  184
 16  ω     81.00 160.00   0.50    3.00    --   96.67 145.00 -90.00  158
 17  ω     76.00 164.00   0.50    3.00    --   96.67  56.00 123.00  176
 18  ω     20.00 107.00   0.50    0.40    --   40.33  56.00 123.00  174
 19  ω    -46.00 -16.00   0.50    3.00    --  -82.50  42.00-150.00   60
 20  ω    -64.00  28.00   0.50    0.40    --  -40.33  68.00 -34.00  184
 21  ω    -61.00  28.00   0.50    0.40    --  -40.33  56.00 123.00  178
 22  ω    -64.00 -14.00   0.50    3.00    --  -82.50  56.00 123.00  100
 23  ω   -107.00 -19.00   0.50    0.40    --  -40.33 -56.00 -18.00  176
 24  ω    -81.00   0.00   0.50    0.40    --  -40.33 109.00-154.00  162
 25  ω    -82.00 -13.00   0.50    3.00    --  -82.50 109.00-154.00  138
 26  ω   -152.00 -81.00   0.50    3.00    --  -82.50-109.00 109.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0451905000
_diffrn_orient_matrix_UB_12      -0.0219032000
_diffrn_orient_matrix_UB_13      0.0521602000
_diffrn_orient_matrix_UB_21      -0.0596346000
_diffrn_orient_matrix_UB_22      -0.1130939000
_diffrn_orient_matrix_UB_23      -0.0211184000
_diffrn_orient_matrix_UB_31      0.0823386000
_diffrn_orient_matrix_UB_32      -0.0938169000
_diffrn_orient_matrix_UB_33      0.0133153000
_diffrn_oxdiff_digest_frames     
;
01d2b5e092ebfe8d14b1a2522fc47897c7035103cc9
;
_diffrn_oxdiff_digest_hkl        
;
01acc818a3015ea6793ea2f4d65e00ffd878cc
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3036
_reflns_number_total             3480
_reflns_odcompleteness_completeness 99.92
_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.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.073
_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)+(0.0610P)²+0.9207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H009(0.047) H00C(0.05) H00E(0.057) H00H(0.065) H00I(0.065)
 H00J(0.071) H00K(0.084) H00A(0.104) H00B(0.104) H00D(0.104) H00F(0.107)
 H00G(0.107) H00L(0.107) H00N(0.085) H00M(0.111) H00O(0.111) H00P(0.111)
 H00Q(0.108) H00R(0.105) H00S(0.112)
 Fixed X: H009(0.750331) H00C(0.79225) H00E(0.639956) H00H(0.475128)
 H00I(0.602564) H00J(0.438461) H00K(0.634852) H00A(1.09461) H00B(1.097039)
 H00D(1.00724) H00F(0.306302) H00G(0.301286) H00L(0.317661) H00N(0.851828)
 H00M(1.117453) H00O(1.041273) H00P(1.100865) H00Q(0.573815) H00R(0.649225)
 H00S(0.78876)
 Fixed Y: H009(0.577719) H00C(0.334865) H00E(0.195223) H00H(0.171429)
 H00I(0.575611) H00J(0.547283) H00K(0.572412) H00A(0.734209) H00B(0.76808)
 H00D(0.806356) H00F(0.300977) H00G(0.421368) H00L(0.283591) H00N(0.408463)
 H00M(0.339448) H00O(0.285138) H00P(0.408909) H00Q(0.649997) H00R(0.60589)
 H00S(0.488039)
 Fixed Z: H009(0.370523) H00C(0.323368) H00E(0.443614) H00H(0.452922)
 H00I(0.422668) H00J(0.430868) H00K(0.304019) H00A(0.281674) H00B(0.339011)
 H00D(0.306414) H00F(0.417193) H00G(0.452685) H00L(0.475351) H00N(0.228916)
 H00M(0.405349) H00O(0.443405) H00P(0.456899) H00Q(0.229343) H00R(0.155115)
 H00S(0.154941)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.76348(3) 0.40383(4) 0.42685(2) 0.03966(14) Uani 1 1 d . . . . .
O002 O 0.80506(8) 0.27772(12) 0.42004(5) 0.0495(3) Uani 1 1 d . . . . .
O003 O 0.79653(9) 0.48076(12) 0.46814(5) 0.0520(3) Uani 1 1 d . . . . .
O004 O 0.99682(9) 0.44132(12) 0.40765(5) 0.0516(3) Uani 1 1 d . . . . .
O005 O 0.86421(10) 0.70854(13) 0.32053(5) 0.0585(3) Uani 1 1 d . . . . .
O006 O 1.01150(9) 0.61944(14) 0.32310(5) 0.0575(4) Uani 1 1 d . . . . .
O007 O 0.98339(10) 0.30164(14) 0.34393(6) 0.0675(4) Uani 1 1 d . . . . .
C008 C 0.63701(12) 0.38728(16) 0.43147(6) 0.0398(4) Uani 1 1 d . . . . .
C009 C 0.78241(11) 0.49351(16) 0.37142(6) 0.0393(4) Uani 1 1 d . . . . .
H009 H 0.750331 0.577719 0.370523 0.047 Uiso 1 1 calc R . . . .
C00A C 0.88159(11) 0.48929(15) 0.34649(6) 0.0398(4) Uani 1 1 d . . . . .
C00B C 0.95911(11) 0.39780(17) 0.36491(7) 0.0449(4) Uani 1 1 d . . . . .
C00C C 0.79348(11) 0.42924(16) 0.32162(6) 0.0414(4) Uani 1 1 d . . . . .
H00C H 0.792250 0.334865 0.323368 0.050 Uiso 1 1 calc R . . . .
C00D C 0.91590(12) 0.61905(17) 0.32865(6) 0.0429(4) Uani 1 1 d . . . . .
C00E C 0.59943(13) 0.26641(17) 0.44095(7) 0.0478(4) Uani 1 1 d . . . . .
H00E H 0.639956 0.195223 0.443614 0.057 Uiso 1 1 calc R . . . .
C00F C 0.75046(12) 0.48253(18) 0.27446(7) 0.0453(4) Uani 1 1 d . . . . .
C00G C 0.43875(13) 0.35650(19) 0.44249(7) 0.0499(4) Uani 1 1 d . . . . .
C00H C 0.50055(14) 0.25274(19) 0.44642(7) 0.0542(5) Uani 1 1 d . . . . .
H00H H 0.475128 0.171429 0.452922 0.065 Uiso 1 1 calc R . . . .
C00I C 0.57714(13) 0.49386(18) 0.42825(8) 0.0543(5) Uani 1 1 d . . . . .
H00I H 0.602564 0.575611 0.422668 0.065 Uiso 1 1 calc R . . . .
C00J C 0.47903(14) 0.4761(2) 0.43349(9) 0.0590(5) Uani 1 1 d . . . . .
H00J H 0.438461 0.547283 0.430868 0.071 Uiso 1 1 calc R . . . .
C00K C 0.66670(15) 0.5547(2) 0.27406(9) 0.0703(6) Uani 1 1 d . . . . .
H00K H 0.634852 0.572412 0.304019 0.084 Uiso 1 1 calc R . . . .
C00L C 1.05640(17) 0.7424(2) 0.31157(9) 0.0696(6) Uani 1 1 d . . . . .
H00A H 1.094610 0.734209 0.281674 0.104 Uiso 1 1 calc GR . . . .
H00B H 1.097039 0.768080 0.339011 0.104 Uiso 1 1 calc GR . . . .
H00D H 1.007240 0.806356 0.306414 0.104 Uiso 1 1 calc GR . . . .
C00M C 0.33127(15) 0.3390(3) 0.44737(9) 0.0713(6) Uani 1 1 d . . . . .
H00F H 0.306302 0.300977 0.417193 0.107 Uiso 1 1 calc GR . . . .
H00G H 0.301286 0.421368 0.452685 0.107 Uiso 1 1 calc GR . . . .
H00L H 0.317661 0.283591 0.475351 0.107 Uiso 1 1 calc GR . . . .
C00N C 0.79556(17) 0.4574(3) 0.22951(8) 0.0705(6) Uani 1 1 d . . . . .
H00N H 0.851828 0.408463 0.228916 0.085 Uiso 1 1 calc R . . . .
C00O C 1.07020(17) 0.3621(3) 0.43020(10) 0.0742(7) Uani 1 1 d . . . . .
H00M H 1.117453 0.339448 0.405349 0.111 Uiso 1 1 calc GR . . . .
H00O H 1.041273 0.285138 0.443405 0.111 Uiso 1 1 calc GR . . . .
H00P H 1.100865 0.408909 0.456899 0.111 Uiso 1 1 calc GR . . . .
C00P C 0.62999(18) 0.6008(3) 0.22921(11) 0.0897(8) Uani 1 1 d . . . . .
H00Q H 0.573815 0.649997 0.229343 0.108 Uiso 1 1 calc R . . . .
C00Q C 0.6748(2) 0.5753(3) 0.18512(10) 0.0874(8) Uani 1 1 d . . . . .
H00R H 0.649225 0.605890 0.155115 0.105 Uiso 1 1 calc R . . . .
C00R C 0.7574(2) 0.5048(3) 0.18512(9) 0.0931(9) Uani 1 1 d . . . . .
H00S H 0.788760 0.488039 0.154941 0.112 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O002 1.4404(12) . ?
S001 O003 1.4338(13) . ?
S001 C008 1.7638(17) . ?
S001 C009 1.7647(17) . ?
O004 C00B 1.331(2) . ?
O004 C00O 1.438(2) . ?
O005 C00D 1.192(2) . ?
O006 C00D 1.332(2) . ?
O006 C00L 1.452(2) . ?
O007 C00B 1.192(2) . ?
C008 C00E 1.380(2) . ?
C008 C00I 1.384(2) . ?
C009 C00A 1.526(2) . ?
C009 C00C 1.493(2) . ?
C00A C00B 1.514(2) . ?
C00A C00C 1.522(2) . ?
C00A C00D 1.504(2) . ?
C00C C00F 1.496(2) . ?
C00E C00H 1.384(3) . ?
C00F C00K 1.380(3) . ?
C00F C00N 1.375(3) . ?
C00G C00H 1.379(3) . ?
C00G C00J 1.381(3) . ?
C00G C00M 1.505(3) . ?
C00I C00J 1.378(3) . ?
C00K C00P 1.384(3) . ?
C00N C00R 1.385(3) . ?
C00P C00Q 1.354(4) . ?
C00Q C00R 1.358(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 S001 C008 108.49(8) . . ?
O002 S001 C009 108.29(8) . . ?
O003 S001 O002 118.32(8) . . ?
O003 S001 C008 108.51(8) . . ?
O003 S001 C009 107.54(8) . . ?
C008 S001 C009 104.90(7) . . ?
C00B O004 C00O 116.15(16) . . ?
C00D O006 C00L 116.85(16) . . ?
C00E C008 S001 118.38(13) . . ?
C00E C008 C00I 120.70(16) . . ?
C00I C008 S001 120.83(14) . . ?
C00A C009 S001 118.86(11) . . ?
C00C C009 S001 121.58(12) . . ?
C00C C009 C00A 60.53(10) . . ?
C00B C00A C009 120.98(14) . . ?
C00B C00A C00C 116.94(14) . . ?
C00C C00A C009 58.65(10) . . ?
C00D C00A C009 113.33(13) . . ?
C00D C00A C00B 116.05(13) . . ?
C00D C00A C00C 118.80(14) . . ?
O004 C00B C00A 110.04(14) . . ?
O007 C00B O004 125.04(17) . . ?
O007 C00B C00A 124.91(17) . . ?
C009 C00C C00A 60.82(10) . . ?
C009 C00C C00F 122.72(15) . . ?
C00F C00C C00A 122.25(14) . . ?
O005 C00D O006 125.05(17) . . ?
O005 C00D C00A 124.36(15) . . ?
O006 C00D C00A 110.59(15) . . ?
C008 C00E C00H 119.02(17) . . ?
C00K C00F C00C 122.77(17) . . ?
C00N C00F C00C 118.71(17) . . ?
C00N C00F C00K 118.52(18) . . ?
C00H C00G C00J 117.63(17) . . ?
C00H C00G C00M 120.88(19) . . ?
C00J C00G C00M 121.50(19) . . ?
C00G C00H C00E 121.73(18) . . ?
C00J C00I C008 118.53(18) . . ?
C00I C00J C00G 122.38(18) . . ?
C00F C00K C00P 120.2(2) . . ?
C00F C00N C00R 120.2(2) . . ?
C00Q C00P C00K 120.9(2) . . ?
C00P C00Q C00R 119.4(2) . . ?
C00Q C00R C00N 120.8(3) . . ?

_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 1.581
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_pcf11501_test03
_database_code_depnum_ccdc_archive 'CCDC 2285744'
loop_
_audit_author_name
_audit_author_address
'chandu palasetty'
;IISER KOLKATA
India
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_audit_creation_date             2023-07-31
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 O4 S'
_chemical_formula_sum            'C25 H24 O4 S'
_chemical_formula_weight         420.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H20 O4 S'
_chemical_oxdiff_usercomment     100K
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                   9.6633(5)
_cell_length_b                   10.4825(5)
_cell_length_c                   11.2824(7)
_cell_angle_alpha                84.233(4)
_cell_angle_beta                 68.850(5)
_cell_angle_gamma                83.784(4)
_cell_volume                     1057.28(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      67.9580
_cell_measurement_theta_min      4.1920
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11810
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.200
_diffrn_reflns_theta_min         4.211
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  30.00   0.50    0.26    --  -40.33  25.00   0.00  122
  2  ω    -42.00 -15.00   0.50    1.60    --  -82.50  42.00 120.00   54
  3  ω    -45.00 -17.00   0.50    1.60    --  -82.50  42.00 150.00   56
  4  ω    -47.00 -15.00   0.50    1.60    --  -82.50  42.00  90.00   64
  5  ω    -31.00  30.00   0.50    0.26    --  -40.33  25.00 150.00  122
  6  ω    -27.00  64.00   0.50    0.26    --   40.33 -64.00  30.00  182
  7  ω     23.00 106.00   0.50    1.60    --   96.67 -96.00   0.00  166
  8  ω     73.00 101.00   0.50    1.60    --   96.67 -77.00  60.00   56
  9  ω     80.00 111.00   0.50    1.60    --   96.67-145.00 -30.00   62
 10  ω     89.00 127.00   0.50    1.60    --   96.67-145.00   0.00   76
 11  ω     87.00 125.00   0.50    1.60    --   96.67-145.00  90.00   76
 12  ω     41.00  82.00   0.50    1.60    --   96.67 -77.00 -60.00   82
 13  ω     47.00 125.00   0.50    1.60    --   96.67-145.00-120.00  156
 14  ω    102.00 127.00   0.50    1.60    --   96.67-145.00-180.00   50
 15  ω     57.00  86.00   0.50    1.60    --   96.67-145.00-180.00   58
 16  ω     34.00 102.00   0.50    1.60    --   96.67-117.00-120.00  136
 17  ω     45.00  77.00   0.50    1.60    --   96.67-145.00 -30.00   64
 18  ω     24.00 106.00   0.50    1.60    --   96.67 -99.00-128.00  164
 19  ω     28.00  92.00   0.50    1.60    --   96.67 -77.00  30.00  128
 20  ω     44.00  82.00   0.50    1.60    --   96.67-145.00  90.00   76
 21  ω     33.00  59.00   0.50    1.60    --   96.67 -77.00  60.00   52
 22  ω     32.00  65.00   0.50    1.60    --   96.67 -59.00  60.00   66
 23  ω     29.00  54.00   0.50    1.60    --   96.67 -59.00 120.00   50
 24  ω     93.00 120.00   0.50    1.60    --   96.67  17.00  30.00   54
 25  ω     96.00 163.00   0.50    1.60    --   96.67  42.00 -30.00  134
 26  ω    138.00 164.00   0.50    1.60    --   96.67 117.00 -90.00   52
 27  ω    107.00 170.00   0.50    1.60    --   96.67  99.00 -22.00  126
 28  ω    108.00 141.00   0.50    1.60    --   96.67 117.00  60.00   66
 29  ω    103.00 129.00   0.50    1.60    --   96.67 117.00  30.00   52
 30  ω    105.00 158.00   0.50    1.60    --   96.67  96.00  90.00  106
 31  ω     90.00 163.00   0.50    1.60    --   96.67  42.00 120.00  146
 32  ω     84.00 151.00   0.50    1.60    --   96.67  33.00  90.00  134
 33  ω     79.00 164.00   0.50    1.60    --   96.67  59.00   0.00  170
 34  ω    102.00 128.00   0.50    1.60    --   96.67 117.00 -90.00   52
 35  ω     83.00 151.00   0.50    1.60    --   96.67 145.00 -90.00  136
 36  ω     74.00 161.00   0.50    1.60    --   96.67  68.00  30.00  174
 37  ω     85.00 124.00   0.50    1.60    --   96.67  25.00-120.00   78
 38  ω     29.00  68.00   0.50    1.60    --   96.67 -59.00-150.00   78
 39  ω     30.00  56.00   0.50    1.60    --   96.67 -50.00-150.00   52
 40  ω     28.00  97.00   0.50    1.60    --   96.67 -96.00 -60.00  138
 41  ω     -2.00  76.00   0.50    0.26    --   40.33 -99.00-128.00  156
 42  ω    -26.00  57.00   0.50    0.26    --   40.33 -50.00 -30.00  166
 43  ω    -35.00  24.00   0.50    0.26    --   40.33 -12.00   0.00  118
 44  ω    -30.00  31.00   0.50    0.26    --   40.33 -25.00  90.00  122
 45  ω    -30.00  31.00   0.50    0.26    --   40.33 -25.00 120.00  122
 46  ω      9.00  42.00   0.50    0.26    --   40.33  91.00 121.42   66
 47  ω     10.00  43.00   0.50    0.26    --   40.33  87.00  75.86   66
 48  ω    -43.00  26.00   0.50    0.26    --  -40.33  38.00-150.00  138
 49  ω    -30.00  31.00   0.50    0.26    --   40.33 -25.00-180.00  122
 50  ω    -76.00  24.00   0.50    0.26    --  -40.33  99.00 -22.00  200
 51  ω    -57.00 -16.00   0.50    1.60    --  -82.50  50.00   0.00   82
 52  ω    -81.00  -9.00   0.50    1.60    --  -82.50  99.00 -22.00  144
 53  ω    -78.00   4.00   0.50    0.26    --  -40.33 104.00 150.00  164
 54  ω   -108.00 -17.00   0.50    0.26    --  -40.33 -64.00 -90.00  182
 55  ω   -106.00 -25.00   0.50    0.26    --  -40.33 -38.00-180.00  162
 56  ω   -156.00 -85.00   0.50    1.60    --  -82.50 -99.00-128.00  142
 57  ω   -150.00 -66.00   0.50    1.60    --  -82.50 -42.00 120.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1367700000
_diffrn_orient_matrix_UB_12      0.0183647000
_diffrn_orient_matrix_UB_13      0.0343310000
_diffrn_orient_matrix_UB_21      0.1031844000
_diffrn_orient_matrix_UB_22      -0.0342057000
_diffrn_orient_matrix_UB_23      -0.1347883000
_diffrn_orient_matrix_UB_31      -0.0066718000
_diffrn_orient_matrix_UB_32      0.1429821000
_diffrn_orient_matrix_UB_33      -0.0467267000
_diffrn_oxdiff_digest_frames     
;
01885c34b2e60f8c88563370a15197202e061869a66
;
_diffrn_oxdiff_digest_hkl        
;
0154fff7fa591c3325e940017c10a0950d3d64
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3559
_reflns_number_total             3800
_reflns_odcompleteness_completeness 99.74
_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.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+10.2581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2295
_refine_ls_wR_factor_ref         0.2302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H008(0.027) H009(0.021) H00E(0.027) H00F(0.03) H00G(0.025)
 H00H(0.029) H00A(0.033) H00B(0.033) H00C(0.033) H00J(0.028) H00K(0.029)
 H00L(0.037) H00M(0.029) H00N(0.026) H00O(0.027) H00P(0.029) H00Q(0.036)
 H00S(0.036) H00D(0.047) H00I(0.047) H00R(0.047) H00T(0.045) H00U(0.045)
 H00V(0.045)
 Fixed X: H008(0.878195) H009(0.403734) H00E(0.637629) H00F(0.716698)
 H00G(0.142834) H00H(-0.093499) H00A(0.641088) H00B(0.53974) H00C(0.503574)
 H00J(-0.224119) H00K(0.883522) H00L(0.808914) H00M(0.389573) H00N(0.633971)
 H00O(0.107881) H00P(-0.125703) H00Q(0.886596) H00S(0.561695) H00D(1.123417)
 H00I(1.105664) H00R(1.064844) H00T(0.291386) H00U(0.13212) H00V(0.147862)
 Fixed Y: H008(0.400776) H009(0.744352) H00E(0.44446) H00F(0.761796)
 H00G(0.904984) H00H(0.87116) H00A(0.703798) H00B(0.833751) H00C(0.70299)
 H00J(0.706539) H00K(0.357899) H00L(1.121213) H00M(1.051212) H00N(0.49023)
 H00O(0.623604) H00P(0.585111) H00Q(0.904778) H00S(1.193092) H00D(0.365381)
 H00I(0.308328) H00R(0.225604) H00T(0.968648) H00U(1.014755) H00V(0.896108)
 Fixed Z: H008(0.332301) H009(0.412255) H00E(0.035254) H00F(0.278039)
 H00G(0.489648) H00H(0.63832) H00A(0.076138) H00B(0.06994) H00C(0.029043)
 H00J(0.615749) H00K(-0.022096) H00L(0.308474) H00M(0.352144) H00N(0.390526)
 H00O(0.283447) H00P(0.437464) H00Q(0.277183) H00S(0.346656) H00D(0.137146)
 H00I(0.017495) H00R(0.151065) H00T(-0.053423) H00U(0.04589) H00V(-0.038155)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.42665(13) 0.54065(11) 0.26238(11) 0.0172(3) Uani 1 1 d . . . . .
O002 O 0.3619(4) 0.4921(3) 0.1802(3) 0.0225(8) Uani 1 1 d . . . . .
O003 O 0.3583(4) 0.5193(3) 0.3978(3) 0.0204(8) Uani 1 1 d . . . . .
O004 O 0.2239(4) 0.8527(3) 0.1050(4) 0.0248(9) Uani 1 1 d . . . . .
O005 O 0.2993(5) 1.0162(4) 0.1736(4) 0.0318(10) Uani 1 1 d . . . . .
C006 C 0.2990(6) 0.8021(5) 0.2788(5) 0.0173(10) Uani 1 1 d . . . . .
C007 C 0.5363(6) 0.8927(5) 0.3126(5) 0.0197(11) Uani 1 1 d . . . . .
C008 C 0.8296(6) 0.4106(5) 0.2718(5) 0.0222(11) Uani 1 1 d . . . . .
H008 H 0.878195 0.400776 0.332301 0.027 Uiso 1 1 calc R . . . .
C009 C 0.4275(5) 0.7945(5) 0.3281(5) 0.0174(10) Uani 1 1 d . . . . .
H009 H 0.403734 0.744352 0.412255 0.021 Uiso 1 1 calc R . . . .
C00A C 0.4390(6) 0.7100(5) 0.2230(5) 0.0190(11) Uani 1 1 d . . . . .
C00B C 0.2780(6) 0.9041(5) 0.1810(5) 0.0198(11) Uani 1 1 d . . . . .
C00C C 0.6135(6) 0.4759(5) 0.2176(5) 0.0181(10) Uani 1 1 d . . . . .
C00D C 0.1502(6) 0.7665(5) 0.3731(5) 0.0183(10) Uani 1 1 d . . . . .
C00E C 0.6869(6) 0.4363(5) 0.0952(5) 0.0228(11) Uani 1 1 d . . . . .
H00E H 0.637629 0.444460 0.035254 0.027 Uiso 1 1 calc R . . . .
C00F C 0.6847(6) 0.8498(5) 0.2918(5) 0.0251(12) Uani 1 1 d . . . . .
H00F H 0.716698 0.761796 0.278039 0.030 Uiso 1 1 calc R . . . .
C00G C 0.0884(6) 0.8398(5) 0.4785(5) 0.0204(11) Uani 1 1 d . . . . .
H00G H 0.142834 0.904984 0.489648 0.025 Uiso 1 1 calc R . . . .
C00H C -0.0517(6) 0.8192(5) 0.5677(5) 0.0242(12) Uani 1 1 d . . . . .
H00H H -0.093499 0.871160 0.638320 0.029 Uiso 1 1 calc R . . . .
C00I C 0.5397(6) 0.7403(5) 0.0877(5) 0.0221(11) Uani 1 1 d . . . . .
H00A H 0.641088 0.703798 0.076138 0.033 Uiso 1 1 calc GR . . . .
H00B H 0.539740 0.833751 0.069940 0.033 Uiso 1 1 calc GR . . . .
H00C H 0.503574 0.702990 0.029043 0.033 Uiso 1 1 calc GR . . . .
C00J C -0.1298(6) 0.7230(5) 0.5533(5) 0.0235(12) Uani 1 1 d . . . . .
H00J H -0.224119 0.706539 0.615749 0.028 Uiso 1 1 calc R . . . .
C00K C 0.8327(6) 0.3847(5) 0.0617(5) 0.0245(12) Uani 1 1 d . . . . .
H00K H 0.883522 0.357899 -0.022096 0.029 Uiso 1 1 calc R . . . .
C00L C 0.7397(7) 1.0625(6) 0.3105(6) 0.0305(13) Uani 1 1 d . . . . .
H00L H 0.808914 1.121213 0.308474 0.037 Uiso 1 1 calc R . . . .
C00M C 0.4908(6) 1.0211(5) 0.3351(5) 0.0245(12) Uani 1 1 d . . . . .
H00M H 0.389573 1.051212 0.352144 0.029 Uiso 1 1 calc R . . . .
C00N C 0.6849(6) 0.4631(5) 0.3069(5) 0.0213(11) Uani 1 1 d . . . . .
H00N H 0.633971 0.490230 0.390526 0.026 Uiso 1 1 calc R . . . .
C00O C 0.0688(6) 0.6725(5) 0.3565(5) 0.0222(11) Uani 1 1 d . . . . .
H00O H 0.107881 0.623604 0.283447 0.027 Uiso 1 1 calc R . . . .
C00P C -0.0708(6) 0.6504(5) 0.4478(5) 0.0243(12) Uani 1 1 d . . . . .
H00P H -0.125703 0.585111 0.437464 0.029 Uiso 1 1 calc R . . . .
C00Q C 0.7860(7) 0.9346(6) 0.2910(6) 0.0304(13) Uani 1 1 d . . . . .
H00Q H 0.886596 0.904778 0.277183 0.036 Uiso 1 1 calc R . . . .
C00R C 0.9065(6) 0.3714(5) 0.1485(5) 0.0251(12) Uani 1 1 d . . . . .
C00S C 0.5930(7) 1.1050(6) 0.3327(5) 0.0304(13) Uani 1 1 d . . . . .
H00S H 0.561695 1.193092 0.346656 0.036 Uiso 1 1 calc R . . . .
C00T C 1.0637(6) 0.3126(6) 0.1102(6) 0.0313(13) Uani 1 1 d . . . . .
H00D H 1.123417 0.365381 0.137146 0.047 Uiso 1 1 calc GR . . . .
H00I H 1.105664 0.308328 0.017495 0.047 Uiso 1 1 calc GR . . . .
H00R H 1.064844 0.225604 0.151065 0.047 Uiso 1 1 calc GR . . . .
C00U C 0.1966(7) 0.9401(6) 0.0069(6) 0.0301(13) Uani 1 1 d . . . . .
H00T H 0.291386 0.968648 -0.053423 0.045 Uiso 1 1 calc GR . . . .
H00U H 0.132120 1.014755 0.045890 0.045 Uiso 1 1 calc GR . . . .
H00V H 0.147862 0.896108 -0.038155 0.045 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
S001 O002 1.447(4) . ?
S001 O003 1.434(4) . ?
S001 C00A 1.793(5) . ?
S001 C00C 1.767(5) . ?
O004 C00B 1.333(6) . ?
O004 C00U 1.445(6) . ?
O005 C00B 1.205(6) . ?
C006 C009 1.524(7) . ?
C006 C00A 1.544(7) . ?
C006 C00B 1.510(7) . ?
C006 C00D 1.508(7) . ?
C007 C009 1.504(7) . ?
C007 C00F 1.397(7) . ?
C007 C00M 1.389(8) . ?
C008 C00N 1.376(8) . ?
C008 C00R 1.400(8) . ?
C009 C00A 1.515(7) . ?
C00A C00I 1.509(7) . ?
C00C C00E 1.388(7) . ?
C00C C00N 1.401(7) . ?
C00D C00G 1.390(7) . ?
C00D C00O 1.392(7) . ?
C00E C00K 1.383(8) . ?
C00F C00Q 1.389(8) . ?
C00G C00H 1.389(7) . ?
C00H C00J 1.377(8) . ?
C00J C00P 1.386(8) . ?
C00K C00R 1.394(8) . ?
C00L C00Q 1.379(9) . ?
C00L C00S 1.378(9) . ?
C00M C00S 1.384(8) . ?
C00O C00P 1.397(8) . ?
C00R C00T 1.501(8) . ?

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
O002 S001 C00A 107.4(2) . . ?
O002 S001 C00C 107.5(2) . . ?
O003 S001 O002 119.5(2) . . ?
O003 S001 C00A 108.8(2) . . ?
O003 S001 C00C 108.0(2) . . ?
C00C S001 C00A 104.6(2) . . ?
C00B O004 C00U 115.4(4) . . ?
C009 C006 C00A 59.2(3) . . ?
C00B C006 C009 123.5(4) . . ?
C00B C006 C00A 112.4(4) . . ?
C00D C006 C009 117.0(4) . . ?
C00D C006 C00A 126.8(4) . . ?
C00D C006 C00B 110.3(4) . . ?
C00F C007 C009 118.4(5) . . ?
C00M C007 C009 122.0(5) . . ?
C00M C007 C00F 119.0(5) . . ?
C00N C008 C00R 121.0(5) . . ?
C007 C009 C006 129.2(4) . . ?
C007 C009 C00A 122.9(4) . . ?
C00A C009 C006 61.0(3) . . ?
C006 C00A S001 118.9(4) . . ?
C009 C00A S001 117.7(4) . . ?
C009 C00A C006 59.8(3) . . ?
C00I C00A S001 112.6(4) . . ?
C00I C00A C006 117.6(4) . . ?
C00I C00A C009 120.8(4) . . ?
O004 C00B C006 109.3(4) . . ?
O005 C00B O004 123.8(5) . . ?
O005 C00B C006 126.8(5) . . ?
C00E C00C S001 119.7(4) . . ?
C00E C00C C00N 120.8(5) . . ?
C00N C00C S001 119.5(4) . . ?
C00G C00D C006 116.4(4) . . ?
C00G C00D C00O 119.1(5) . . ?
C00O C00D C006 124.3(5) . . ?
C00K C00E C00C 119.1(5) . . ?
C00Q C00F C007 120.6(5) . . ?
C00H C00G C00D 121.0(5) . . ?
C00J C00H C00G 119.7(5) . . ?
C00H C00J C00P 120.0(5) . . ?
C00E C00K C00R 121.3(5) . . ?
C00S C00L C00Q 120.0(5) . . ?
C00S C00M C007 119.9(5) . . ?
C008 C00N C00C 119.1(5) . . ?
C00D C00O C00P 119.6(5) . . ?
C00J C00P C00O 120.5(5) . . ?
C00L C00Q C00F 119.7(6) . . ?
C008 C00R C00T 121.3(5) . . ?
C00K C00R C008 118.6(5) . . ?
C00K C00R C00T 120.1(5) . . ?
C00L C00S C00M 120.8(6) . . ?

_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 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.663
####################################################################### 
# 
# 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_pcf_08301-test1
_database_code_depnum_ccdc_archive 'CCDC 2285745'
loop_
_audit_author_name
_audit_author_address
'chandu palasetty'
;IISER KOLKATA
India
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_audit_creation_date             2023-07-31
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 O4 S'
_chemical_formula_sum            'C24 H0.25 O4 S'
_chemical_formula_weight         384.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O S H'
_chemical_oxdiff_usercomment     100K
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'
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'
H H 0.0000 0.0000 '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                   12.50680(10)
_cell_length_b                   10.94440(10)
_cell_length_c                   15.01980(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.8670(10)
_cell_angle_gamma                90
_cell_volume                     2025.49(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15826
_cell_measurement_temperature    100(5)
_cell_measurement_theta_max      68.0240
_cell_measurement_theta_min      2.9890
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             769
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20242
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.158
_diffrn_reflns_theta_min         4.258
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     83.00 164.00   0.50    0.30    --   96.67  33.00 120.00  162
  2  ω     83.00 164.00   0.50    0.30    --   96.67  33.00   0.00  162
  3  ω     83.00 164.00   0.50    0.30    --   96.67  33.00 -30.00  162
  4  ω     75.00 164.00   0.50    0.30    --   96.67  59.00-180.00  178
  5  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00   0.00  122
  6  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00  90.00  118
  7  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00  30.00  118
  8  ω     32.00  90.00   0.50    0.20    --   40.33-123.00 106.00  116
  9  ω     32.00 111.00   0.50    0.30    --   96.67-123.00 106.00  158
 10  ω     30.00 109.00   0.50    0.30    --   96.67-117.00  60.00  158
 11  ω     47.00 108.00   0.50    0.20    --   40.33-151.00 -55.00  122
 12  ω     47.00 130.00   0.50    0.30    --   96.67-151.00 -55.00  166
 13  ω     44.00 127.00   0.50    0.30    --   96.67-145.00 -90.00  166
 14  ω     30.00 109.00   0.50    0.30    --   96.67-117.00   0.00  158
 15  ω     28.00 105.00   0.50    0.30    --   96.67 -77.00  90.00  154
 16  ω     29.00  83.00   0.50    0.30    --   96.67 -68.00 150.00  108
 17  ω     30.00  57.00   0.50    0.30    --   96.67 -50.00 120.00   54
 18  ω     30.00  57.00   0.50    0.30    --   96.67 -50.00 150.00   54
 19  ω     29.00  68.00   0.50    0.30    --   96.67 -59.00  90.00   78
 20  ω     30.00  57.00   0.50    0.30    --   96.67 -50.00  90.00   54
 21  ω     29.00  83.00   0.50    0.30    --   96.67 -68.00   0.00  108
 22  ω     30.00  57.00   0.50    0.30    --   96.67 -50.00 -30.00   54
 23  ω     30.00  57.00   0.50    0.30    --   96.67 -50.00 -60.00   54
 24  ω     30.00  57.00   0.50    0.30    --   96.67 -50.00-180.00   54
 25  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00-180.00  118
 26  ω    -30.00  31.00   0.50    0.20    --   40.33 -25.00  90.00  122
 27  ω     99.00 164.00   0.50    0.30    --   96.67 117.00  30.00  130
 28  ω     96.00 163.00   0.50    0.30    --   96.67 123.00-172.00  134
 29  ω    -47.00 -15.00   0.50    0.30    --  -82.50  42.00 -30.00   64
 30  ω    -47.00 -15.00   0.50    0.30    --  -82.50  42.00   0.00   64
 31  ω    -47.00 -15.00   0.50    0.30    --  -82.50  42.00  30.00   64
 32  ω    -47.00 -15.00   0.50    0.30    --  -82.50  42.00  90.00   64
 33  ω   -149.00 -74.00   0.50    0.30    --  -82.50-123.00 106.00  150
 34  ω   -108.00 -55.00   0.50    0.20    --  -40.33-151.00 -55.00  106
 35  ω   -149.00 -55.00   0.50    0.30    --  -82.50-151.00 -55.00  188
 36  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00-180.00  192
 37  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -60.00  192
 38  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00   0.00  192
 39  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 120.00  192
 40  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  90.00  192
 41  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -90.00  192
 42  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00-150.00  182
 43  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00  30.00  182
 44  ω    -85.00 -11.00   0.50    0.20    --  -40.33 123.00-172.00  148
 45  ω    -96.00 -19.00   0.50    0.20    --  -40.33 138.00 -90.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0149794000
_diffrn_orient_matrix_UB_12      -0.1172819000
_diffrn_orient_matrix_UB_13      -0.0574648000
_diffrn_orient_matrix_UB_21      -0.0004405000
_diffrn_orient_matrix_UB_22      0.0765639000
_diffrn_orient_matrix_UB_23      -0.0861318000
_diffrn_orient_matrix_UB_31      0.1241481000
_diffrn_orient_matrix_UB_32      -0.0138746000
_diffrn_orient_matrix_UB_33      0.0106398000
_diffrn_oxdiff_digest_frames     
;
01cb65f4549cb38eb5c7337c83e7e7be61058602c3c
;
_diffrn_oxdiff_digest_hkl        
;
014e070b467db792d582a3b6090b65bf350dfd
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3462
_reflns_number_total             3664
_reflns_odcompleteness_completeness 99.97
_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.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+0.7598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H007(0.024) H009(0.021) H00A(0.021) H00B(0.026) H00E(0.025)
 H00G(0.027) H00H(0.028) H00I(0.024) H00J(0.028) H00K(0.028) H00L(0.029)
 H00M(0.029) H00C(0.039) H00D(0.039) H00F(0.039) H00O(0.027) H00P(0.032)
 H00Q(0.033) H00R(0.033) H00N(0.052) H00S(0.052) H00T(0.052)
 Fixed X: H007(0.63092) H009(0.414665) H00A(0.31814) H00B(0.144381)
 H00E(0.112568) H00G(0.251427) H00H(0.577305) H00I(0.477182) H00J(0.589906)
 H00K(0.745194) H00L(-0.03036) H00M(0.724316) H00C(0.551482) H00D(0.54436)
 H00F(0.444643) H00O(-0.058361) H00P(0.250098) H00Q(0.57679) H00R(0.412321)
 H00N(-0.186416) H00S(-0.188732) H00T(-0.229078)
 Fixed Y: H007(0.532598) H009(0.530838) H00A(0.7696) H00B(0.435195)
 H00E(0.796737) H00G(0.681616) H00H(0.636668) H00I(0.706843) H00J(0.607744)
 H00K(0.436418) H00L(0.4351) H00M(0.473316) H00C(0.979391) H00D(1.041306)
 H00F(1.052697) H00O(0.796606) H00P(0.722545) H00Q(0.683519) H00R(0.721973)
 H00N(0.544953) H00S(0.690962) H00T(0.611099)
 Fixed Z: H007(0.732201) H009(0.664502) H00A(0.682331) H00B(0.672442)
 H00E(0.724727) H00G(0.522337) H00H(0.560645) H00I(0.912405) H00J(1.030722)
 H00K(0.850705) H00L(0.586771) H00M(1.000395) H00C(0.587501) H00D(0.682833)
 H00F(0.600843) H00O(0.633438) H00P(0.369543) H00Q(0.408999) H00R(0.312676)
 H00N(0.509043) H00S(0.514168) H00T(0.5913)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.27033(2) 0.61768(3) 0.77954(2) 0.01724(12) Uani 1 1 d . . . . .
O002 O 0.45710(8) 0.88818(8) 0.65937(6) 0.0201(2) Uani 1 1 d . . . . .
O003 O 0.30711(8) 0.49383(9) 0.79640(7) 0.0231(2) Uani 1 1 d . . . . .
O004 O 0.26181(8) 0.69631(9) 0.85502(6) 0.0229(2) Uani 1 1 d . . . . .
O005 O 0.62378(8) 0.83003(11) 0.72517(7) 0.0303(3) Uani 1 1 d . . . . .
C006 C 0.41395(11) 0.65412(12) 0.55648(9) 0.0183(3) Uani 1 1 d . . . . .
C007 C 0.62259(11) 0.54828(13) 0.79284(9) 0.0201(3) Uani 1 1 d . . . . .
H007 H 0.630920 0.532598 0.732201 0.024 Uiso 1 1 calc R . . . .
C008 C 0.47524(10) 0.69535(12) 0.73244(9) 0.0174(3) Uani 1 1 d . . . . .
C009 C 0.41457(11) 0.62087(12) 0.65313(9) 0.0175(3) Uani 1 1 d . . . . .
H009 H 0.414665 0.530838 0.664502 0.021 Uiso 1 1 calc R . . . .
C00A C 0.35133(10) 0.69317(12) 0.71135(9) 0.0172(3) Uani 1 1 d . . . . .
H00A H 0.318140 0.769600 0.682331 0.021 Uiso 1 1 calc R . . . .
C00B C 0.10216(11) 0.50782(13) 0.66601(9) 0.0214(3) Uani 1 1 d . . . . .
H00B H 0.144381 0.435195 0.672442 0.026 Uiso 1 1 calc R . . . .
C00C C 0.54223(11) 0.62890(12) 0.81029(9) 0.0179(3) Uani 1 1 d . . . . .
C00D C 0.52768(11) 0.81112(13) 0.70666(9) 0.0190(3) Uani 1 1 d . . . . .
C00E C 0.08355(11) 0.72349(13) 0.69640(9) 0.0207(3) Uani 1 1 d . . . . .
H00E H 0.112568 0.796737 0.724727 0.025 Uiso 1 1 calc R . . . .
C00F C 0.14264(11) 0.61546(12) 0.70788(9) 0.0180(3) Uani 1 1 d . . . . .
C00G C 0.31754(12) 0.68056(13) 0.49924(9) 0.0223(3) Uani 1 1 d . . . . .
H00G H 0.251427 0.681616 0.522337 0.027 Uiso 1 1 calc R . . . .
C00H C 0.51080(12) 0.65474(13) 0.52200(10) 0.0231(3) Uani 1 1 d . . . . .
H00H H 0.577305 0.636668 0.560645 0.028 Uiso 1 1 calc R . . . .
C00I C 0.53101(11) 0.65141(13) 0.89962(9) 0.0201(3) Uani 1 1 d . . . . .
H00I H 0.477182 0.706843 0.912405 0.024 Uiso 1 1 calc R . . . .
C00J C 0.59847(11) 0.59288(14) 0.97003(9) 0.0230(3) Uani 1 1 d . . . . .
H00J H 0.589906 0.607744 1.030722 0.028 Uiso 1 1 calc R . . . .
C00K C 0.69045(11) 0.49079(13) 0.86323(10) 0.0232(3) Uani 1 1 d . . . . .
H00K H 0.745194 0.436418 0.850705 0.028 Uiso 1 1 calc R . . . .
C00L C -0.00120(12) 0.50860(13) 0.61460(10) 0.0244(3) Uani 1 1 d . . . . .
H00L H -0.030360 0.435100 0.586771 0.029 Uiso 1 1 calc R . . . .
C00M C 0.67823(11) 0.51287(14) 0.95210(10) 0.0239(3) Uani 1 1 d . . . . .
H00M H 0.724316 0.473316 1.000395 0.029 Uiso 1 1 calc R . . . .
C00N C 0.50309(12) 0.99933(13) 0.63030(10) 0.0260(3) Uani 1 1 d . . . . .
H00C H 0.551482 0.979391 0.587501 0.039 Uiso 1 1 calc GR . . . .
H00D H 0.544360 1.041306 0.682833 0.039 Uiso 1 1 calc GR . . . .
H00F H 0.444643 1.052697 0.600843 0.039 Uiso 1 1 calc GR . . . .
C00O C -0.01830(11) 0.72263(14) 0.64299(10) 0.0228(3) Uani 1 1 d . . . . .
H00O H -0.058361 0.796606 0.633438 0.027 Uiso 1 1 calc R . . . .
C00P C 0.31666(13) 0.70552(14) 0.40845(10) 0.0269(3) Uani 1 1 d . . . . .
H00P H 0.250098 0.722545 0.369543 0.032 Uiso 1 1 calc R . . . .
C00Q C 0.51052(13) 0.68154(14) 0.43184(10) 0.0272(3) Uani 1 1 d . . . . .
H00Q H 0.576790 0.683519 0.408999 0.033 Uiso 1 1 calc R . . . .
C00R C 0.41289(14) 0.70553(13) 0.37486(10) 0.0274(3) Uani 1 1 d . . . . .
H00R H 0.412321 0.721973 0.312676 0.033 Uiso 1 1 calc R . . . .
C00S C -0.06313(12) 0.61528(14) 0.60300(10) 0.0236(3) Uani 1 1 d . . . . .
C00T C -0.17677(13) 0.61560(17) 0.54972(12) 0.0347(4) Uani 1 1 d . . . . .
H00N H -0.186416 0.544953 0.509043 0.052 Uiso 1 1 calc GR . . . .
H00S H -0.188732 0.690962 0.514168 0.052 Uiso 1 1 calc GR . . . .
H00T H -0.229078 0.611099 0.591300 0.052 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
S001 O003 1.4398(10) . ?
S001 O004 1.4418(10) . ?
S001 C00A 1.7645(13) . ?
S001 C00F 1.7664(14) . ?
O002 C00D 1.3342(17) . ?
O002 C00N 1.4448(16) . ?
O005 C00D 1.2042(17) . ?
C006 C009 1.4953(18) . ?
C006 C00G 1.386(2) . ?
C006 C00H 1.3965(19) . ?
C007 C00C 1.3955(19) . ?
C007 C00K 1.388(2) . ?
C008 C009 1.5328(18) . ?
C008 C00A 1.5278(18) . ?
C008 C00C 1.5041(18) . ?
C008 C00D 1.5076(19) . ?
C009 C00A 1.5010(18) . ?
C00B C00F 1.389(2) . ?
C00B C00L 1.388(2) . ?
C00C C00I 1.3946(19) . ?
C00E C00F 1.3893(19) . ?
C00E C00O 1.384(2) . ?
C00G C00P 1.389(2) . ?
C00H C00Q 1.385(2) . ?
C00I C00J 1.391(2) . ?
C00J C00M 1.388(2) . ?
C00K C00M 1.390(2) . ?
C00L C00S 1.395(2) . ?
C00O C00S 1.393(2) . ?
C00P C00R 1.382(2) . ?
C00Q C00R 1.391(2) . ?
C00S C00T 1.507(2) . ?

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
O003 S001 O004 119.21(6) . . ?
O003 S001 C00A 110.18(6) . . ?
O003 S001 C00F 108.81(6) . . ?
O004 S001 C00A 107.71(6) . . ?
O004 S001 C00F 107.84(6) . . ?
C00A S001 C00F 101.64(6) . . ?
C00D O002 C00N 115.58(11) . . ?
C00G C006 C009 120.81(12) . . ?
C00G C006 C00H 119.11(13) . . ?
C00H C006 C009 120.05(12) . . ?
C00K C007 C00C 120.64(13) . . ?
C00A C008 C009 58.74(8) . . ?
C00C C008 C009 118.86(11) . . ?
C00C C008 C00A 124.32(11) . . ?
C00C C008 C00D 113.40(11) . . ?
C00D C008 C009 115.25(11) . . ?
C00D C008 C00A 115.49(11) . . ?
C006 C009 C008 123.00(11) . . ?
C006 C009 C00A 121.44(11) . . ?
C00A C009 C008 60.47(8) . . ?
C008 C00A S001 123.35(10) . . ?
C009 C00A S001 120.24(10) . . ?
C009 C00A C008 60.80(8) . . ?
C00L C00B C00F 118.63(13) . . ?
C007 C00C C008 118.87(12) . . ?
C00I C00C C007 119.13(13) . . ?
C00I C00C C008 121.87(12) . . ?
O002 C00D C008 113.00(11) . . ?
O005 C00D O002 123.88(13) . . ?
O005 C00D C008 123.09(12) . . ?
C00O C00E C00F 118.90(13) . . ?
C00B C00F S001 120.58(11) . . ?
C00E C00F S001 118.04(11) . . ?
C00E C00F C00B 121.37(13) . . ?
C006 C00G C00P 120.64(13) . . ?
C00Q C00H C006 120.44(14) . . ?
C00J C00I C00C 120.14(13) . . ?
C00M C00J C00I 120.37(13) . . ?
C007 C00K C00M 119.93(13) . . ?
C00B C00L C00S 121.26(13) . . ?
C00J C00M C00K 119.78(13) . . ?
C00E C00O C00S 121.21(13) . . ?
C00R C00P C00G 119.83(14) . . ?
C00H C00Q C00R 119.76(14) . . ?
C00P C00R C00Q 120.19(14) . . ?
C00L C00S C00T 121.41(14) . . ?
C00O C00S C00L 118.56(13) . . ?
C00O C00S C00T 120.03(14) . . ?

_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 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.753
####################################################################### 
# 
# 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_pc-sub01_test1
_database_code_depnum_ccdc_archive 'CCDC 2285747'
loop_
_audit_author_name
_audit_author_address
'chandu palasetty'
;IISER KOLKATA
India
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_audit_creation_date             2023-07-31
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H22 O6 S)'
_chemical_formula_sum            'C40 H44 O12 S2'
_chemical_formula_weight         780.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H22 O6 S '
_chemical_oxdiff_usercomment     100K
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      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                   5.7239(2)
_cell_length_b                   16.0544(4)
_cell_length_c                   20.5787(7)
_cell_angle_alpha                94.727(2)
_cell_angle_beta                 94.995(3)
_cell_angle_gamma                90.152(2)
_cell_volume                     1877.37(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13684
_cell_measurement_temperature    100(5)
_cell_measurement_theta_max      26.8860
_cell_measurement_theta_min      1.9940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25421
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.131
_diffrn_reflns_theta_min         1.994
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -10.00   0.25   16.55    --  -12.09 -25.00 143.00  288
  2  ω      3.00  60.00   0.25   16.55    --  -12.09  25.00 -53.00  228
  3  ω    -57.00 -27.00   0.25   16.55    --   12.13 -25.00 143.00  120
  4  ω    -16.00   9.00   0.25   16.55    --   12.13 -25.00 143.00  100
  5  ω    -28.00  15.00   0.25   16.55    --  -12.09  38.00 -90.00  172
  6  ω    -28.00  56.00   0.25   16.55    --  -12.09  38.00   0.00  336
  7  ω    -77.00 -38.00   0.25   16.55    --  -12.09 -38.00-120.00  156
  8  ω     21.00  55.00   0.25   16.55    --  -12.09  38.00 -90.00  136
  9  ω    -47.00  16.00   0.25   16.55    --  -12.09 -77.00 120.00  252
 10  ω    -23.00  16.00   0.25   16.55    --  -12.09 -99.00 -90.00  156
 11  ω    -23.00  20.00   0.25   16.55    --  -12.09 -99.00 -30.00  172
 12  ω    -15.00  16.00   0.25   16.55    --  -12.09 -99.00-180.00  124
 13  ω    -18.00  21.00   0.25   16.55    --  -12.09 -99.00 -60.00  156
 14  ω    -26.00  50.00   0.25   16.55    --  -12.09  38.00 -30.00  304
 15  ω     58.00  84.00   0.25   16.55    --   12.13  19.00  60.00  104
 16  ω    -62.00   1.00   0.25   16.55    --   12.13 -19.00-150.00  252
 17  ω    -13.00  54.00   0.25   16.55    --   12.13  19.00  60.00  268
 18  ω    -22.00  48.00   0.25   16.55    --   12.13 -99.00  60.00  280
 19  ω     54.00  79.00   0.25   16.55    --   12.13  57.00 -60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0271282000
_diffrn_orient_matrix_UB_12      -0.0424669000
_diffrn_orient_matrix_UB_13      0.0034144000
_diffrn_orient_matrix_UB_21      -0.0175490000
_diffrn_orient_matrix_UB_22      0.0101760000
_diffrn_orient_matrix_UB_23      0.0334108000
_diffrn_orient_matrix_UB_31      -0.1201285000
_diffrn_orient_matrix_UB_32      0.0076492000
_diffrn_orient_matrix_UB_33      -0.0088006000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5890
_reflns_number_total             7374
_reflns_odcompleteness_completeness 93.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.306
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_gt           0.1794
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1636P)²+53.8824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4517
_refine_ls_wR_factor_ref         0.4613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00F(0.021) H00H(0.024) H00J(0.024) H00K(0.03) H00M(0.029)
 H00P(0.024) H00Q(0.027) H00S(0.029) H00T(0.024) H00U(0.03) H00V(0.024)
 H00Z(0.035) H01A(0.027) H01B(0.027) H012(0.027) H013(0.026) H01M(0.03)
 H01N(0.03) H015(0.031) H016(0.026) H017(0.034) H018(0.032) H019(0.034)
 H01C(0.033) H01O(0.026) H01P(0.031) H01D(0.048) H01E(0.048) H01F(0.048)
 H01Q(0.05) H01R(0.05) H01S(0.05) H01T(0.048) H01U(0.048) H01V(0.048)
 H01G(0.054) H01H(0.054) H01I(0.054) H01W(0.056) H01X(0.056) H01Y(0.056)
 H01J(0.059) H01K(0.059) H01L(0.059)
 Fixed X: H00F(-0.221495) H00H(-0.369956) H00J(0.241982) H00K(0.315375)
 H00M(0.920885) H00P(0.282974) H00Q(0.912723) H00S(0.336569) H00T(0.195665)
 H00U(0.311801) H00V(-0.370817) H00Z(-0.01106) H01A(-0.042905) H01B(0.139114)
 H012(0.296543) H013(0.506553) H01M(0.679347) H01N(0.821835) H015(0.94568)
 H016(0.804487) H017(0.374545) H018(0.357897) H019(-0.35727) H01C(-0.191436)
 H01O(1.009662) H01P(0.603239) H01D(0.284713) H01E(0.32186) H01F(0.542934)
 H01Q(1.07785) H01R(1.10593) H01S(1.328989) H01T(0.671408) H01U(0.650187)
 H01V(0.422696) H01G(0.16954) H01H(0.411196) H01I(0.168399) H01W(0.912102)
 H01X(0.656481) H01Y(0.727037) H01J(0.392467) H01K(0.240622) H01L(0.144987)
 Fixed Y: H00F(0.791357) H00H(0.660514) H00J(0.806781) H00K(0.970836)
 H00M(0.941524) H00P(0.804527) H00Q(0.787263) H00S(0.830804) H00T(0.8463)
 H00U(0.570446) H00V(0.693271) H00Z(0.481202) H01A(0.909781) H01B(0.852882)
 H012(0.706168) H013(0.699135) H01M(0.592861) H01N(0.66019) H015(0.803353)
 H016(0.673788) H017(0.739589) H018(0.919479) H019(0.527034) H01C(0.591785)
 H01O(0.717015) H01P(1.024637) H01D(0.65414) H01E(0.586964) H01F(0.635684)
 H01Q(0.470964) H01R(0.509768) H01S(0.503631) H01T(0.872293) H01U(0.796488)
 H01V(0.827905) H01G(0.96069) H01H(0.996882) H01I(1.019315) H01W(0.94986)
 H01X(0.990158) H01Y(0.929924) H01J(0.601742) H01K(0.535188) H01L(0.569535)
 Fixed Z: H00F(0.689295) H00H(0.70058) H00J(0.161246) H00K(0.306213)
 H00M(0.219103) H00P(0.690553) H00Q(0.046031) H00S(0.333711) H00T(0.917679)
 H00U(0.812169) H00V(0.864969) H00Z(0.793194) H01A(0.748694) H01B(0.7877)
 H012(0.776798) H013(0.330098) H01M(0.265121) H01N(0.231165) H015(0.247507)
 H016(0.101526) H017(0.975426) H018(0.104362) H019(0.738457) H01C(0.926861)
 H01O(0.338447) H01P(0.247414) H01D(0.51193) H01E(0.565108) H01F(0.543491)
 H01Q(0.382282) H01R(0.456742) H01S(0.414857) H01T(0.492375) H01U(0.537447)
 H01V(0.495918) H01G(0.524915) H01H(0.561544) H01I(0.591661) H01W(0.056441)
 H01X(0.055102) H01Y(-0.005834) H01J(1.00508) H01K(0.956592) H01L(1.024442)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S -0.2162(4) 0.85461(14) 0.83317(12) 0.0201(6) Uani 1 1 d . . . . .
S002 S 0.4444(5) 0.64911(15) 0.18483(13) 0.0226(6) Uani 1 1 d . . . . .
O003 O 0.3515(12) 0.7054(4) 0.6036(4) 0.0225(15) Uani 1 1 d . . . . .
O004 O -0.4510(12) 0.8288(4) 0.8067(4) 0.0259(16) Uani 1 1 d . . . . .
O005 O 0.2758(13) 0.9020(4) 0.6051(4) 0.0245(16) Uani 1 1 d . . . . .
O006 O -0.1875(13) 0.9355(4) 0.8687(4) 0.0270(17) Uani 1 1 d . . . . .
O007 O -0.1029(12) 0.9156(5) 0.6263(4) 0.0266(17) Uani 1 1 d . . . . .
O008 O -0.0372(13) 0.6968(4) 0.5818(4) 0.0263(16) Uani 1 1 d . . . . .
O009 O 1.1102(13) 0.5950(4) 0.3918(4) 0.0257(16) Uani 1 1 d . . . . .
O00A O 0.2223(13) 0.6679(5) 0.2125(4) 0.0296(17) Uani 1 1 d . . . . .
O00B O 0.6396(13) 0.7601(5) 0.4416(4) 0.0276(17) Uani 1 1 d . . . . .
O00C O 0.4640(15) 0.5705(4) 0.1457(4) 0.0317(18) Uani 1 1 d . . . . .
O00D O 0.7239(14) 0.5695(5) 0.3895(5) 0.037(2) Uani 1 1 d . . . . .
O00E O 1.0084(14) 0.8114(5) 0.4417(4) 0.038(2) Uani 1 1 d . . . . .
C00F C -0.0627(16) 0.7851(6) 0.7127(5) 0.0175(19) Uani 1 1 d . . . . .
H00F H -0.221495 0.791357 0.689295 0.021 Uiso 1 1 calc R . . . .
C00G C -0.0435(19) 0.6969(6) 0.7362(5) 0.022(2) Uani 1 1 d . . . . .
C00H C -0.2313(17) 0.6430(6) 0.7242(5) 0.020(2) Uani 1 1 d . . . . .
H00H H -0.369956 0.660514 0.700580 0.024 Uiso 1 1 calc R . . . .
C00I C 0.6369(18) 0.8038(6) 0.2921(5) 0.022(2) Uani 1 1 d . . . . .
C00J C 0.3793(17) 0.8030(6) 0.1384(5) 0.020(2) Uani 1 1 d . . . . .
H00J H 0.241982 0.806781 0.161246 0.024 Uiso 1 1 calc R . . . .
C00K C 0.4418(18) 0.9367(6) 0.2937(5) 0.025(2) Uani 1 1 d . . . . .
H00K H 0.315375 0.970836 0.306213 0.030 Uiso 1 1 calc R . . . .
C00L C 0.5123(17) 0.7306(6) 0.1375(5) 0.020(2) Uani 1 1 d . . . . .
C00M C 0.8019(18) 0.9191(6) 0.2422(5) 0.024(2) Uani 1 1 d . . . . .
H00M H 0.920885 0.941524 0.219103 0.029 Uiso 1 1 calc R . . . .
C00N C 0.1123(18) 0.6544(6) 0.9549(5) 0.023(2) Uani 1 1 d . . . . .
C00O C 0.0806(18) 0.8808(6) 0.6304(5) 0.021(2) Uani 1 1 d . . . . .
C00P C 0.1256(17) 0.8001(6) 0.6652(5) 0.020(2) Uani 1 1 d . . . . .
H00P H 0.282974 0.804527 0.690553 0.024 Uiso 1 1 calc R . . . .
C00Q C 0.7794(17) 0.7917(6) 0.0705(5) 0.023(2) Uani 1 1 d . . . . .
H00Q H 0.912723 0.787263 0.046031 0.027 Uiso 1 1 calc R . . . .
C00R C 0.6560(18) 0.8661(6) 0.0728(5) 0.024(2) Uani 1 1 d . . . . .
C00S C 0.4546(19) 0.8530(6) 0.3101(5) 0.024(2) Uani 1 1 d . . . . .
H00S H 0.336569 0.830804 0.333711 0.029 Uiso 1 1 calc R . . . .
C00T C 0.1184(17) 0.7940(6) 0.9182(5) 0.020(2) Uani 1 1 d . . . . .
H00T H 0.195665 0.846300 0.917679 0.024 Uiso 1 1 calc R . . . .
C00U C 0.1717(19) 0.5890(6) 0.7898(5) 0.025(2) Uani 1 1 d . . . . .
H00U H 0.311801 0.570446 0.812169 0.030 Uiso 1 1 calc R . . . .
C00V C -0.2198(17) 0.7032(6) 0.8873(5) 0.020(2) Uani 1 1 d . . . . .
H00V H -0.370817 0.693271 0.864969 0.024 Uiso 1 1 calc R . . . .
C00W C 0.8894(18) 0.6145(6) 0.3818(5) 0.024(2) Uani 1 1 d . . . . .
C00X C 0.848(2) 0.7642(6) 0.4200(5) 0.027(2) Uani 1 1 d . . . . .
C00Y C -0.1015(16) 0.7791(6) 0.8846(5) 0.0164(18) Uani 1 1 d . . . . .
C00Z C -0.019(2) 0.5359(6) 0.7787(6) 0.029(2) Uani 1 1 d . . . . .
H00Z H -0.011060 0.481202 0.793194 0.035 Uiso 1 1 calc R . . . .
C010 C 0.1279(18) 0.7269(6) 0.6116(5) 0.022(2) Uani 1 1 d . . . . .
C011 C -0.0248(19) 0.8556(6) 0.7682(5) 0.022(2) Uani 1 1 d . . . . .
H01A H -0.042905 0.909781 0.748694 0.027 Uiso 1 1 calc R . . . .
H01B H 0.139114 0.852882 0.787700 0.027 Uiso 1 1 calc R . . . .
C012 C 0.1635(19) 0.6701(6) 0.7689(5) 0.022(2) Uani 1 1 d . . . . .
H012 H 0.296543 0.706168 0.776798 0.027 Uiso 1 1 calc R . . . .
C013 C 0.6517(18) 0.7128(6) 0.3092(5) 0.022(2) Uani 1 1 d . . . . .
H013 H 0.506553 0.699135 0.330098 0.026 Uiso 1 1 calc R . . . .
C014 C 0.6713(19) 0.6496(6) 0.2495(5) 0.025(2) Uani 1 1 d . . . . .
H01M H 0.679347 0.592861 0.265121 0.030 Uiso 1 1 calc R . . . .
H01N H 0.821835 0.660190 0.231165 0.030 Uiso 1 1 calc R . . . .
C015 C 0.816(2) 0.8369(6) 0.2586(5) 0.026(2) Uani 1 1 d . . . . .
H015 H 0.945680 0.803353 0.247507 0.031 Uiso 1 1 calc R . . . .
C016 C 0.7150(16) 0.7236(6) 0.1028(5) 0.022(2) Uani 1 1 d . . . . .
H016 H 0.804487 0.673788 0.101526 0.026 Uiso 1 1 calc R . . . .
C017 C 0.2236(19) 0.7303(7) 0.9529(5) 0.028(2) Uani 1 1 d . . . . .
H017 H 0.374545 0.739589 0.975426 0.034 Uiso 1 1 calc R . . . .
C018 C 0.4504(19) 0.8705(7) 0.1050(5) 0.026(2) Uani 1 1 d . . . . .
H018 H 0.357897 0.919479 0.104362 0.032 Uiso 1 1 calc R . . . .
C019 C -0.224(2) 0.5628(6) 0.7460(6) 0.029(2) Uani 1 1 d . . . . .
H019 H -0.357270 0.527034 0.738457 0.034 Uiso 1 1 calc R . . . .
C01A C -0.110(2) 0.6428(6) 0.9235(5) 0.027(2) Uani 1 1 d . . . . .
H01C H -0.191436 0.591785 0.926861 0.033 Uiso 1 1 calc R . . . .
C01B C 0.8645(18) 0.7032(6) 0.3593(5) 0.022(2) Uani 1 1 d . . . . .
H01O H 1.009662 0.717015 0.338447 0.026 Uiso 1 1 calc R . . . .
C01C C 0.6134(19) 0.9688(6) 0.2593(5) 0.026(2) Uani 1 1 d . . . . .
H01P H 0.603239 1.024637 0.247414 0.031 Uiso 1 1 calc R . . . .
C01D C 0.377(2) 0.6403(7) 0.5519(6) 0.032(3) Uani 1 1 d . . . . .
H01D H 0.284713 0.654140 0.511930 0.048 Uiso 1 1 calc GR . . . .
H01E H 0.321860 0.586964 0.565108 0.048 Uiso 1 1 calc GR . . . .
H01F H 0.542934 0.635684 0.543491 0.048 Uiso 1 1 calc GR . . . .
C01E C 1.160(2) 0.5133(7) 0.4131(6) 0.033(3) Uani 1 1 d . . . . .
H01Q H 1.077850 0.470964 0.382282 0.050 Uiso 1 1 calc GR . . . .
H01R H 1.105930 0.509768 0.456742 0.050 Uiso 1 1 calc GR . . . .
H01S H 1.328989 0.503631 0.414857 0.050 Uiso 1 1 calc GR . . . .
C01F C 0.592(2) 0.8190(7) 0.4963(5) 0.032(3) Uani 1 1 d . . . . .
H01T H 0.671408 0.872293 0.492375 0.048 Uiso 1 1 calc GR . . . .
H01U H 0.650187 0.796488 0.537447 0.048 Uiso 1 1 calc GR . . . .
H01V H 0.422696 0.827905 0.495918 0.048 Uiso 1 1 calc GR . . . .
C01G C 0.254(2) 0.9758(7) 0.5677(6) 0.036(3) Uani 1 1 d . . . . .
H01G H 0.169540 0.960690 0.524915 0.054 Uiso 1 1 calc GR . . . .
H01H H 0.411196 0.996882 0.561544 0.054 Uiso 1 1 calc GR . . . .
H01I H 0.168399 1.019315 0.591661 0.054 Uiso 1 1 calc GR . . . .
C01H C 0.746(2) 0.9405(7) 0.0419(6) 0.037(3) Uani 1 1 d . . . . .
H01W H 0.912102 0.949860 0.056441 0.056 Uiso 1 1 calc GR . . . .
H01X H 0.656481 0.990158 0.055102 0.056 Uiso 1 1 calc GR . . . .
H01Y H 0.727037 0.929924 -0.005834 0.056 Uiso 1 1 calc GR . . . .
C01I C 0.233(2) 0.5841(8) 0.9882(7) 0.039(3) Uani 1 1 d . . . . .
H01J H 0.392467 0.601742 1.005080 0.059 Uiso 1 1 calc GR . . . .
H01K H 0.240622 0.535188 0.956592 0.059 Uiso 1 1 calc GR . . . .
H01L H 0.144987 0.569535 1.024442 0.059 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
S001 O004 1.452(7) . ?
S001 O006 1.439(7) . ?
S001 C00Y 1.765(9) . ?
S001 C011 1.802(11) . ?
S002 O00A 1.460(8) . ?
S002 O00C 1.451(7) . ?
S002 C00L 1.756(10) . ?
S002 C014 1.776(11) . ?
O003 C010 1.347(13) . ?
O003 C01D 1.446(12) . ?
O005 C00O 1.328(12) . ?
O005 C01G 1.465(12) . ?
O007 C00O 1.190(12) . ?
O008 C010 1.162(12) . ?
O009 C00W 1.306(13) . ?
O009 C01E 1.437(12) . ?
O00B C00X 1.313(14) . ?
O00B C01F 1.453(13) . ?
O00D C00W 1.220(13) . ?
O00E C00X 1.218(13) . ?
C00F C00G 1.535(13) . ?
C00F C00P 1.547(14) . ?
C00F C011 1.541(13) . ?
C00G C00H 1.371(13) . ?
C00G C012 1.398(15) . ?
C00H C019 1.396(14) . ?
C00I C00S 1.369(15) . ?
C00I C013 1.532(13) . ?
C00I C015 1.411(15) . ?
C00J C00L 1.391(13) . ?
C00J C018 1.407(14) . ?
C00K C00S 1.413(14) . ?
C00K C01C 1.381(16) . ?
C00L C016 1.415(14) . ?
C00M C015 1.389(14) . ?
C00M C01C 1.396(15) . ?
C00N C017 1.379(15) . ?
C00N C01A 1.383(15) . ?
C00N C01I 1.507(15) . ?
C00O C00P 1.543(14) . ?
C00P C010 1.545(13) . ?
C00Q C00R 1.388(15) . ?
C00Q C016 1.391(14) . ?
C00R C018 1.400(16) . ?
C00R C01H 1.509(15) . ?
C00T C00Y 1.392(13) . ?
C00T C017 1.402(15) . ?
C00U C00Z 1.376(15) . ?
C00U C012 1.405(14) . ?
C00V C00Y 1.400(13) . ?
C00V C01A 1.389(15) . ?
C00W C01B 1.536(13) . ?
C00X C01B 1.533(15) . ?
C00Z C019 1.386(16) . ?
C013 C014 1.540(14) . ?
C013 C01B 1.542(14) . ?

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
O004 S001 C00Y 108.8(4) . . ?
O004 S001 C011 110.1(5) . . ?
O006 S001 O004 117.9(5) . . ?
O006 S001 C00Y 108.2(5) . . ?
O006 S001 C011 105.4(4) . . ?
C00Y S001 C011 105.9(5) . . ?
O00A S002 C00L 108.5(5) . . ?
O00A S002 C014 109.0(5) . . ?
O00C S002 O00A 118.3(5) . . ?
O00C S002 C00L 108.3(5) . . ?
O00C S002 C014 106.1(5) . . ?
C00L S002 C014 106.1(5) . . ?
C010 O003 C01D 114.5(8) . . ?
C00O O005 C01G 114.5(9) . . ?
C00W O009 C01E 116.7(9) . . ?
C00X O00B C01F 117.0(9) . . ?
C00G C00F C00P 111.0(8) . . ?
C00G C00F C011 113.9(8) . . ?
C011 C00F C00P 105.4(7) . . ?
C00H C00G C00F 119.6(9) . . ?
C00H C00G C012 119.3(9) . . ?
C012 C00G C00F 121.1(9) . . ?
C00G C00H C019 121.5(10) . . ?
C00S C00I C013 120.5(9) . . ?
C00S C00I C015 120.3(9) . . ?
C015 C00I C013 119.1(9) . . ?
C00L C00J C018 119.2(9) . . ?
C01C C00K C00S 119.9(10) . . ?
C00J C00L S002 120.3(8) . . ?
C00J C00L C016 121.0(9) . . ?
C016 C00L S002 118.5(7) . . ?
C015 C00M C01C 120.3(10) . . ?
C017 C00N C01A 118.6(10) . . ?
C017 C00N C01I 121.0(10) . . ?
C01A C00N C01I 120.3(10) . . ?
O005 C00O C00P 108.7(8) . . ?
O007 C00O O005 127.0(10) . . ?
O007 C00O C00P 124.2(9) . . ?
C00O C00P C00F 112.0(8) . . ?
C00O C00P C010 107.4(8) . . ?
C010 C00P C00F 110.7(8) . . ?
C00R C00Q C016 122.4(10) . . ?
C00Q C00R C018 118.6(9) . . ?
C00Q C00R C01H 120.1(10) . . ?
C018 C00R C01H 121.2(10) . . ?
C00I C00S C00K 120.0(10) . . ?
C00Y C00T C017 118.8(9) . . ?
C00Z C00U C012 121.3(10) . . ?
C01A C00V C00Y 118.3(9) . . ?
O009 C00W C01B 110.7(8) . . ?
O00D C00W O009 125.3(10) . . ?
O00D C00W C01B 124.0(10) . . ?
O00B C00X C01B 110.7(9) . . ?
O00E C00X O00B 126.8(11) . . ?
O00E C00X C01B 122.4(11) . . ?
C00T C00Y S001 118.3(7) . . ?
C00T C00Y C00V 120.8(9) . . ?
C00V C00Y S001 120.7(7) . . ?
C00U C00Z C019 119.4(10) . . ?
O003 C010 C00P 109.2(8) . . ?
O008 C010 O003 125.5(9) . . ?
O008 C010 C00P 125.2(10) . . ?
C00F C011 S001 116.4(7) . . ?
C00G C012 C00U 119.0(9) . . ?
C00I C013 C014 113.7(9) . . ?
C00I C013 C01B 109.3(8) . . ?
C014 C013 C01B 109.1(8) . . ?
C013 C014 S002 117.3(8) . . ?
C00M C015 C00I 119.4(10) . . ?
C00Q C016 C00L 118.0(9) . . ?
C00N C017 C00T 121.3(10) . . ?
C00R C018 C00J 120.6(10) . . ?
C00Z C019 C00H 119.5(10) . . ?
C00N C01A C00V 122.2(9) . . ?
C00W C01B C013 113.4(8) . . ?
C00X C01B C00W 108.1(8) . . ?
C00X C01B C013 110.5(8) . . ?
C00K C01C C00M 120.0(9) . . ?

_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 1.916
_oxdiff_exptl_absorpt_empirical_full_min 0.625
####################################################################### 
# 
# 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_pc-monoester_test01
_database_code_depnum_ccdc_archive 'CCDC 2285751'
loop_
_audit_author_name
_audit_author_address
'chandu palasetty'
;IISER KOLKATA
India
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_audit_creation_date             2023-07-31
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H18 O4 S)'
_chemical_formula_sum            'C36 H36 O8 S2'
_chemical_formula_weight         660.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H18 O4 S'
_chemical_oxdiff_usercomment     100K
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.6119(2)
_cell_length_b                   16.7818(2)
_cell_length_c                   10.16150(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.9420(10)
_cell_angle_gamma                90
_cell_volume                     3339.98(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12503
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.2570
_cell_measurement_theta_min      2.2270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21443
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.153
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 110.00   0.50    0.20    --   41.08  77.00   1.00  192
  2  ω    -27.00  68.00   0.50    0.20    --   41.08 -77.00-123.00  190
  3  ω   -151.00 -55.00   0.50    2.22    --  -82.50 -77.00-123.00  192
  4  ω   -105.00 -14.00   0.50    2.22    --  -82.50  77.00   1.00  182
  5  ω     70.00 165.00   0.50    2.22    --   96.67  77.00   1.00  190
  6  ω     28.00 105.00   0.50    2.22    --   96.67 -77.00-123.00  154
  7  ω    -68.00  28.00   0.50    0.20    --  -41.08  77.00   1.00  192
  8  ω    -96.00 -19.00   0.50    0.20    --  -41.08 138.00  30.00  154
  9  ω   -110.00 -14.00   0.50    0.20    --  -41.08 -77.00-123.00  192
 10  ω   -110.00 -14.00   0.50    0.20    --  -41.08 -77.00 -90.00  192
 11  ω    -31.00  29.00   0.50    0.20    --  -41.08  25.00-180.00  120
 12  ω    -24.00  34.00   0.50    0.20    --  -41.08  12.00 120.00  116
 13  ω     41.00 100.00   0.50    0.20    --   41.08-138.00-120.00  118
 14  ω     18.00  79.00   0.50    0.20    --   41.08-104.00 120.00  122
 15  ω    -47.00 -15.00   0.50    2.22    --  -82.50  42.00-120.00   64
 16  ω    -68.00 -14.00   0.50    2.22    --  -82.50  59.00 120.00  108
 17  ω    -47.00 -15.00   0.50    2.22    --  -82.50  42.00-150.00   64
 18  ω     83.00 164.00   0.50    2.22    --   96.67  33.00 -60.00  162
 19  ω     29.00  68.00   0.50    2.22    --   96.67 -59.00-180.00   78
 20  ω     29.00  83.00   0.50    2.22    --   96.67 -68.00  60.00  108
 21  ω     30.00  57.00   0.50    2.22    --   96.67 -50.00 150.00   54
 22  ω     28.00 105.00   0.50    2.22    --   96.67 -77.00  90.00  154
 23  ω     83.00 164.00   0.50    2.22    --   96.67  33.00  30.00  162
 24  ω     29.00  83.00   0.50    2.22    --   96.67 -68.00 150.00  108
 25  ω     29.00  68.00   0.50    2.22    --   96.67 -59.00 -90.00   78
 26  ω     30.00  57.00   0.50    2.22    --   96.67 -50.00 -60.00   54
 27  ω     32.00 109.00   0.50    2.22    --   96.67-117.00  90.00  154
 28  ω     30.00  68.00   0.50    2.22    --   96.67 -59.00-120.00   76
 29  ω     31.00  57.00   0.50    2.22    --   96.67 -50.00  30.00   52
 30  ω     31.00  57.00   0.50    2.22    --   96.67 -50.00 -90.00   52
 31  ω     59.00 105.00   0.50    2.22    --   96.67 -77.00 -90.00   92
 32  ω     30.00  55.00   0.50    2.22    --   96.67 -50.00-180.00   50
 33  ω     33.00  64.00   0.50    2.22    --   96.67 -59.00 -60.00   62
 34  ω    111.00 169.00   0.50    2.22    --   96.67  96.00-120.00  116
 35  ω     86.00 159.00   0.50    2.22    --   96.67  77.00 -30.00  146
 36  ω     31.00  56.00   0.50    2.22    --   96.67 -50.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0659817000
_diffrn_orient_matrix_UB_12      0.0376015000
_diffrn_orient_matrix_UB_13      0.0484343000
_diffrn_orient_matrix_UB_21      -0.0422935000
_diffrn_orient_matrix_UB_22      -0.0666983000
_diffrn_orient_matrix_UB_23      -0.0687135000
_diffrn_orient_matrix_UB_31      0.0068640000
_diffrn_orient_matrix_UB_32      -0.0506271000
_diffrn_orient_matrix_UB_33      0.1263460000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4998
_reflns_number_total             5962
_reflns_odcompleteness_completeness 98.35
_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.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.132
_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)+(0.0680P)²+5.3066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00B(0.036) H00D(0.036) H00E(0.038) H00H(0.039) H00I(0.044)
 H00J(0.04) H00K(0.036) H00L(0.036) H00M(0.041) H00O(0.043) H00R(0.046)
 H00S(0.046) H00T(0.046) H00A(0.055) H00C(0.055) H00F(0.055) H00X(0.051)
 H00Y(0.054) H00Z(0.051) H01A(0.067) H01B(0.067) H01C(0.067) H011(0.057)
 H012(0.054) H013(0.051) H014(0.054) H015(0.052) H016(0.055) H017(0.059)
 H018(0.059) H01G(0.087) H01H(0.087) H01I(0.087) H01D(0.09) H01E(0.09)
 H01F(0.09)
 Fixed X: H00B(0.792308) H00D(0.856472) H00E(0.626998) H00H(0.695022)
 H00I(0.998367) H00J(0.506661) H00K(0.879665) H00L(0.602477) H00M(0.630863)
 H00O(0.536809) H00R(0.893258) H00S(0.660928) H00T(0.807487) H00A(0.635754)
 H00C(0.618047) H00F(0.585737) H00X(1.012878) H00Y(0.786111) H00Z(0.839222)
 H01A(0.613577) H01B(0.673086) H01C(0.598739) H011(0.761644) H012(0.90871)
 H013(0.745861) H014(0.675475) H015(0.559318) H016(0.789182) H017(0.812739)
 H018(0.573819) H01G(0.939822) H01H(0.961495) H01I(1.018378) H01D(0.891567)
 H01E(0.834872) H01F(0.858938)
 Fixed Y: H00B(0.719976) H00D(0.832047) H00E(0.354458) H00H(0.242256)
 H00I(0.687152) H00J(0.145345) H00K(0.788454) H00L(0.300996) H00M(0.096641)
 H00O(0.024149) H00R(0.552963) H00S(-0.024322) H00T(0.959339) H00A(0.742642)
 H00C(0.827439) H00F(0.747955) H00X(0.575256) H00Y(1.090951) H00Z(0.90263)
 H01A(-0.085678) H01B(-0.096951) H01C(-0.132801) H011(0.579802) H012(0.441651)
 H013(0.453589) H014(0.638789) H015(0.441486) H016(1.128587) H017(1.033375)
 H018(0.570022) H01G(0.428304) H01H(0.376555) H01I(0.422974) H01D(0.249223)
 H01E(0.248335) H01F(0.331127)
 Fixed Z: H00B(0.548759) H00D(0.624273) H00E(0.286468) H00H(0.355736)
 H00I(0.280082) H00J(0.607017) H00K(0.351162) H00L(0.552761) H00M(0.308938)
 H00O(0.705402) H00R(0.533784) H00S(0.410069) H00T(0.665793) H00A(0.250145)
 H00C(0.311843) H00F(0.369414) H00X(0.14979) H00Y(0.603388) H00Z(0.286281)
 H01A(0.72994) H01B(0.629535) H01C(0.594573) H011(0.465781) H012(0.401584)
 H013(0.375023) H014(0.5826) H015(0.524276) H016(0.381921) H017(0.224197)
 H018(0.609003) H01G(0.097389) H01H(0.22505) H01I(0.147588) H01D(0.581998)
 H01E(0.689781) H01F(0.629272)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.54845(4) 0.22635(4) 0.38032(7) 0.0294(2) Uani 1 1 d . . . . .
S002 S 0.93739(4) 0.71445(5) 0.52157(7) 0.0308(2) Uani 1 1 d . . . . .
O003 O 0.48305(10) 0.25369(14) 0.4199(2) 0.0353(5) Uani 1 1 d . . . . .
O004 O 0.56051(11) 0.22335(13) 0.2428(2) 0.0367(5) Uani 1 1 d . . . . .
O005 O 0.99980(11) 0.75892(14) 0.5198(2) 0.0391(5) Uani 1 1 d . . . . .
O006 O 0.91418(11) 0.68815(14) 0.6460(2) 0.0382(5) Uani 1 1 d . . . . .
O007 O 0.68422(10) 0.76343(14) 0.4249(2) 0.0358(5) Uani 1 1 d . . . . .
O008 O 0.72247(11) 0.31699(15) 0.6460(2) 0.0402(5) Uani 1 1 d . . . . .
O009 O 0.75407(12) 0.78391(18) 0.2617(2) 0.0490(7) Uani 1 1 d . . . . .
O00A O 0.79664(11) 0.26827(16) 0.5060(3) 0.0497(7) Uani 1 1 d . . . . .
C00B C 0.80021(15) 0.76177(18) 0.4811(3) 0.0299(6) Uani 1 1 d . . . . .
H00B H 0.792308 0.719976 0.548759 0.036 Uiso 1 1 calc R . . . .
C00C C 0.94477(15) 0.63011(19) 0.4197(3) 0.0319(7) Uani 1 1 d . . . . .
C00D C 0.84072(14) 0.83498(19) 0.5292(3) 0.0303(6) Uani 1 1 d . . . . .
H00D H 0.856472 0.832047 0.624273 0.036 Uiso 1 1 calc R . . . .
C00E C 0.64133(15) 0.35381(19) 0.3823(3) 0.0316(7) Uani 1 1 d . . . . .
H00E H 0.626998 0.354458 0.286468 0.038 Uiso 1 1 calc R . . . .
C00F C 0.82636(15) 0.91783(19) 0.4822(3) 0.0330(7) Uani 1 1 d . . . . .
C00G C 0.65151(16) 0.43430(19) 0.4420(3) 0.0334(7) Uani 1 1 d . . . . .
C00H C 0.68386(15) 0.28146(18) 0.4256(3) 0.0322(7) Uani 1 1 d . . . . .
H00H H 0.695022 0.242256 0.355736 0.039 Uiso 1 1 calc R . . . .
C00I C 0.98020(16) 0.6372(2) 0.3049(3) 0.0363(7) Uani 1 1 d . . . . .
H00I H 0.998367 0.687152 0.280082 0.044 Uiso 1 1 calc R . . . .
C00J C 0.53804(15) 0.11089(19) 0.5672(3) 0.0333(7) Uani 1 1 d . . . . .
H00J H 0.506661 0.145345 0.607017 0.040 Uiso 1 1 calc R . . . .
C00K C 0.87287(15) 0.77292(18) 0.4446(3) 0.0296(6) Uani 1 1 d . . . . .
H00K H 0.879665 0.788454 0.351162 0.036 Uiso 1 1 calc R . . . .
C00L C 0.61024(15) 0.28824(18) 0.4586(3) 0.0302(6) Uani 1 1 d . . . . .
H00L H 0.602477 0.300996 0.552761 0.036 Uiso 1 1 calc R . . . .
C00M C 0.61204(15) 0.08199(19) 0.3898(3) 0.0339(7) Uani 1 1 d . . . . .
H00M H 0.630863 0.096641 0.308938 0.041 Uiso 1 1 calc R . . . .
C00N C 0.56618(14) 0.13192(18) 0.4490(3) 0.0312(6) Uani 1 1 d . . . . .
C00O C 0.55640(16) 0.0392(2) 0.6255(3) 0.0360(7) Uani 1 1 d . . . . .
H00O H 0.536809 0.024149 0.705402 0.043 Uiso 1 1 calc R . . . .
C00P C 0.74548(15) 0.77084(18) 0.3745(3) 0.0292(6) Uani 1 1 d . . . . .
C00Q C 0.73465(15) 0.29087(18) 0.5391(3) 0.0334(7) Uani 1 1 d . . . . .
C00R C 0.91773(16) 0.5575(2) 0.4558(3) 0.0386(7) Uani 1 1 d . . . . .
H00R H 0.893258 0.552963 0.533784 0.046 Uiso 1 1 calc R . . . .
C00S C 0.62993(16) 0.0104(2) 0.4504(3) 0.0382(7) Uani 1 1 d . . . . .
H00S H 0.660928 -0.024322 0.410069 0.046 Uiso 1 1 calc R . . . .
C00T C 0.80971(16) 0.9744(2) 0.5760(3) 0.0387(7) Uani 1 1 d . . . . .
H00T H 0.807487 0.959339 0.665793 0.046 Uiso 1 1 calc R . . . .
C00U C 0.62626(15) 0.7710(2) 0.3315(3) 0.0370(7) Uani 1 1 d . . . . .
H00A H 0.635754 0.742642 0.250145 0.055 Uiso 1 1 calc GR . . . .
H00C H 0.618047 0.827439 0.311843 0.055 Uiso 1 1 calc GR . . . .
H00F H 0.585737 0.747955 0.369414 0.055 Uiso 1 1 calc GR . . . .
C00V C 0.96226(17) 0.4969(2) 0.2611(3) 0.0427(8) Uani 1 1 d . . . . .
C00W C 0.60324(16) -0.0114(2) 0.5693(3) 0.0376(7) Uani 1 1 d . . . . .
C00X C 0.98851(17) 0.5706(2) 0.2278(3) 0.0427(8) Uani 1 1 d . . . . .
H00X H 1.012878 0.575256 0.149790 0.051 Uiso 1 1 calc R . . . .
C00Y C 0.79643(17) 1.0525(2) 0.5387(4) 0.0454(8) Uani 1 1 d . . . . .
H00Y H 0.786111 1.090951 0.603388 0.054 Uiso 1 1 calc R . . . .
C00Z C 0.82789(18) 0.9405(2) 0.3511(4) 0.0426(8) Uani 1 1 d . . . . .
H00Z H 0.839222 0.902630 0.286281 0.051 Uiso 1 1 calc R . . . .
C010 C 0.62398(18) -0.0885(2) 0.6367(4) 0.0449(8) Uani 1 1 d . . . . .
H01A H 0.613577 -0.085678 0.729940 0.067 Uiso 1 1 calc GR . . . .
H01B H 0.673086 -0.096951 0.629535 0.067 Uiso 1 1 calc GR . . . .
H01C H 0.598739 -0.132801 0.594573 0.067 Uiso 1 1 calc GR . . . .
C011 C 0.72018(19) 0.5520(2) 0.4771(4) 0.0475(9) Uani 1 1 d . . . . .
H011 H 0.761644 0.579802 0.465781 0.057 Uiso 1 1 calc R . . . .
C012 C 0.92688(18) 0.4916(2) 0.3767(4) 0.0454(8) Uani 1 1 d . . . . .
H012 H 0.908710 0.441651 0.401584 0.054 Uiso 1 1 calc R . . . .
C013 C 0.71097(18) 0.4766(2) 0.4242(4) 0.0422(8) Uani 1 1 d . . . . .
H013 H 0.745861 0.453589 0.375023 0.051 Uiso 1 1 calc R . . . .
C014 C 0.66924(19) 0.5869(2) 0.5464(4) 0.0449(8) Uani 1 1 d . . . . .
H014 H 0.675475 0.638789 0.582600 0.054 Uiso 1 1 calc R . . . .
C015 C 0.60049(18) 0.4696(2) 0.5115(4) 0.0433(8) Uani 1 1 d . . . . .
H015 H 0.559318 0.441486 0.524276 0.052 Uiso 1 1 calc R . . . .
C016 C 0.79811(18) 1.0750(2) 0.4074(4) 0.0460(9) Uani 1 1 d . . . . .
H016 H 0.789182 1.128587 0.381921 0.055 Uiso 1 1 calc R . . . .
C017 C 0.8128(2) 1.0187(2) 0.3145(4) 0.0491(9) Uani 1 1 d . . . . .
H017 H 0.812739 1.033375 0.224197 0.059 Uiso 1 1 calc R . . . .
C018 C 0.6093(2) 0.5459(2) 0.5626(4) 0.0494(9) Uani 1 1 d . . . . .
H018 H 0.573819 0.570022 0.609003 0.059 Uiso 1 1 calc R . . . .
C019 C 0.9713(2) 0.4249(3) 0.1753(4) 0.0579(11) Uani 1 1 d . . . . .
H01G H 0.939822 0.428304 0.097389 0.087 Uiso 1 1 calc GR . . . .
H01H H 0.961495 0.376555 0.225050 0.087 Uiso 1 1 calc GR . . . .
H01I H 1.018378 0.422974 0.147588 0.087 Uiso 1 1 calc GR . . . .
C01A C 0.84982(18) 0.2748(3) 0.6102(5) 0.0598(12) Uani 1 1 d . . . . .
H01D H 0.891567 0.249223 0.581998 0.090 Uiso 1 1 calc GR . . . .
H01E H 0.834872 0.248335 0.689781 0.090 Uiso 1 1 calc GR . . . .
H01F H 0.858938 0.331127 0.629272 0.090 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
S001 O003 1.439(2) . ?
S001 O004 1.430(2) . ?
S001 C00L 1.755(3) . ?
S001 C00N 1.759(3) . ?
S002 O005 1.434(2) . ?
S002 O006 1.435(2) . ?
S002 C00C 1.764(3) . ?
S002 C00K 1.753(3) . ?
O007 C00P 1.336(4) . ?
O007 C00U 1.448(4) . ?
O008 C00Q 1.207(4) . ?
O009 C00P 1.187(4) . ?
O00A C00Q 1.333(4) . ?
O00A C01A 1.452(5) . ?
C00B C00D 1.530(4) . ?
C00B C00K 1.502(4) . ?
C00B C00P 1.493(4) . ?
C00C C00I 1.393(4) . ?
C00C C00R 1.387(5) . ?
C00D C00F 1.492(4) . ?
C00D C00K 1.509(4) . ?
C00E C00G 1.490(4) . ?
C00E C00H 1.525(4) . ?
C00E C00L 1.494(4) . ?
C00F C00T 1.396(4) . ?
C00F C00Z 1.387(5) . ?
C00G C013 1.385(5) . ?
C00G C015 1.387(5) . ?
C00H C00L 1.503(4) . ?
C00H C00Q 1.493(4) . ?
C00I C00X 1.380(5) . ?
C00J C00N 1.392(4) . ?
C00J C00O 1.380(5) . ?
C00M C00N 1.389(4) . ?
C00M C00S 1.388(5) . ?
C00O C00W 1.396(5) . ?
C00R C012 1.384(5) . ?
C00S C00W 1.390(5) . ?
C00T C00Y 1.385(5) . ?
C00V C00X 1.388(5) . ?
C00V C012 1.397(5) . ?
C00V C019 1.506(5) . ?
C00W C010 1.509(5) . ?
C00Y C016 1.389(5) . ?
C00Z C017 1.391(5) . ?
C011 C013 1.382(5) . ?
C011 C014 1.382(5) . ?
C014 C018 1.380(5) . ?
C015 C018 1.390(5) . ?
C016 C017 1.377(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 S001 C00L 106.83(14) . . ?
O003 S001 C00N 109.71(14) . . ?
O004 S001 O003 118.61(13) . . ?
O004 S001 C00L 108.58(14) . . ?
O004 S001 C00N 108.47(14) . . ?
C00L S001 C00N 103.62(14) . . ?
O005 S002 O006 118.72(14) . . ?
O005 S002 C00C 108.32(14) . . ?
O005 S002 C00K 107.45(14) . . ?
O006 S002 C00C 108.03(15) . . ?
O006 S002 C00K 108.11(14) . . ?
C00K S002 C00C 105.44(14) . . ?
C00P O007 C00U 115.6(2) . . ?
C00Q O00A C01A 115.2(3) . . ?
C00K C00B C00D 59.69(19) . . ?
C00P C00B C00D 119.5(3) . . ?
C00P C00B C00K 117.6(3) . . ?
C00I C00C S002 118.8(3) . . ?
C00R C00C S002 120.4(2) . . ?
C00R C00C C00I 120.7(3) . . ?
C00F C00D C00B 124.0(3) . . ?
C00F C00D C00K 122.6(3) . . ?
C00K C00D C00B 59.25(19) . . ?
C00G C00E C00H 123.0(3) . . ?
C00G C00E C00L 120.4(3) . . ?
C00L C00E C00H 59.7(2) . . ?
C00T C00F C00D 117.5(3) . . ?
C00Z C00F C00D 123.4(3) . . ?
C00Z C00F C00T 119.1(3) . . ?
C013 C00G C00E 120.5(3) . . ?
C013 C00G C015 118.8(3) . . ?
C015 C00G C00E 120.6(3) . . ?
C00L C00H C00E 59.1(2) . . ?
C00Q C00H C00E 118.1(3) . . ?
C00Q C00H C00L 115.5(3) . . ?
C00X C00I C00C 119.0(3) . . ?
C00O C00J C00N 119.0(3) . . ?
C00B C00K S002 119.5(2) . . ?
C00B C00K C00D 61.06(19) . . ?
C00D C00K S002 116.4(2) . . ?
C00E C00L S001 119.5(2) . . ?
C00E C00L C00H 61.2(2) . . ?
C00H C00L S001 120.2(2) . . ?
C00S C00M C00N 119.0(3) . . ?
C00J C00N S001 119.4(2) . . ?
C00M C00N S001 119.4(2) . . ?
C00M C00N C00J 121.0(3) . . ?
C00J C00O C00W 121.2(3) . . ?
O007 C00P C00B 109.9(2) . . ?
O009 C00P O007 124.2(3) . . ?
O009 C00P C00B 125.9(3) . . ?
O008 C00Q O00A 123.7(3) . . ?
O008 C00Q C00H 125.4(3) . . ?
O00A C00Q C00H 110.9(3) . . ?
C012 C00R C00C 119.1(3) . . ?
C00M C00S C00W 121.1(3) . . ?
C00Y C00T C00F 120.3(3) . . ?
C00X C00V C012 117.9(3) . . ?
C00X C00V C019 121.2(3) . . ?
C012 C00V C019 120.9(4) . . ?
C00O C00W C010 120.2(3) . . ?
C00S C00W C00O 118.7(3) . . ?
C00S C00W C010 121.0(3) . . ?
C00I C00X C00V 121.9(3) . . ?
C00T C00Y C016 120.4(3) . . ?
C00F C00Z C017 120.1(3) . . ?
C013 C011 C014 120.2(3) . . ?
C00R C012 C00V 121.5(3) . . ?
C011 C013 C00G 120.8(3) . . ?
C018 C014 C011 119.5(3) . . ?
C00G C015 C018 120.4(3) . . ?
C017 C016 C00Y 119.3(3) . . ?
C016 C017 C00Z 120.9(4) . . ?
C014 C018 C015 120.3(3) . . ?

_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 1.540
_oxdiff_exptl_absorpt_empirical_full_min 0.527
