# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

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

data_mo_hr12_0m
_database_code_depnum_ccdc_archive 'CCDC 2545673'
loop_
_audit_author_name
_audit_author_address
'Pragati Sharma'
;IndIAN INSTITUTE OF TECHNOLOGY JAMMU
India
;
_audit_update_record             
;
2026-04-13 deposited with the CCDC.	2026-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H10 O S'
_chemical_formula_weight         250.30

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2171(12)
_cell_length_b                   5.8641(4)
_cell_length_c                   22.9814(17)
_cell_angle_alpha                90
_cell_angle_beta                 109.053(2)
_cell_angle_gamma                90
_cell_volume                     2320.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      28.28

_exptl_crystal_description       ,
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119811
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.862
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5760
_reflns_number_gt                5491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0846P)²+5.8844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5760
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1730
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 1.10878(3) 0.04901(10) 0.68842(3) 0.01938(16) Uani 1 1 d . . . . .
S002 S 0.37997(4) 0.93815(10) 0.63890(3) 0.02074(16) Uani 1 1 d . . . . .
O003 O 0.99985(10) 0.2586(3) 0.58721(8) 0.0181(3) Uani 1 1 d . . . . .
O004 O 0.49087(10) 0.7487(3) 0.59314(8) 0.0196(3) Uani 1 1 d . . . . .
C005 C 0.98318(12) 0.5858(4) 0.63484(10) 0.0153(4) Uani 1 1 d . . . . .
H005 H 0.965038 0.730965 0.642463 0.018 Uiso 1 1 calc R U . . .
C006 C 0.45414(12) 0.5465(4) 0.66239(10) 0.0150(4) Uani 1 1 d . . . . .
C007 C 1.18222(13) 0.1747(4) 0.81159(11) 0.0177(4) Uani 1 1 d . . . . .
H007 H 1.210177 0.035032 0.818964 0.021 Uiso 1 1 calc R U . . .
C008 C 0.51167(13) 0.4163(4) 0.64743(10) 0.0159(4) Uani 1 1 d . . . . .
H008 H 0.531525 0.271324 0.663504 0.019 Uiso 1 1 calc R U . . .
C009 C 1.08828(12) 0.4342(4) 0.74154(10) 0.0153(4) Uani 1 1 d . . . . .
C00A C 0.40513(12) 0.5485(4) 0.70104(10) 0.0152(4) Uani 1 1 d . . . . .
C00B C 1.03925(12) 0.4458(4) 0.67799(10) 0.0146(4) Uani 1 1 d . . . . .
C00C C 1.13016(13) 0.2260(4) 0.75337(10) 0.0156(4) Uani 1 1 d . . . . .
C00D C 0.39606(13) 0.3864(4) 0.74279(10) 0.0172(4) Uani 1 1 d . . . . .
H00D H 0.425949 0.250255 0.750039 0.021 Uiso 1 1 calc R U . . .
C00E C 0.90705(13) 0.5171(4) 0.51929(10) 0.0174(4) Uani 1 1 d . . . . .
C00F C 0.89253(13) 0.3564(4) 0.47195(11) 0.0189(4) Uani 1 1 d . . . . .
H00F H 0.918784 0.213912 0.479297 0.023 Uiso 1 1 calc R U . . .
C00G C 0.96080(13) 0.4690(4) 0.58030(10) 0.0158(4) Uani 1 1 d . . . . .
C00H C 1.04589(13) 0.2547(4) 0.64615(11) 0.0160(4) Uani 1 1 d . . . . .
C00I C 0.53244(13) 0.5425(4) 0.60523(10) 0.0175(4) Uani 1 1 d . . . . .
C00J C 0.34318(14) 0.4254(4) 0.77360(11) 0.0194(5) Uani 1 1 d . . . . .
H00J H 0.336745 0.314705 0.801725 0.023 Uiso 1 1 calc R U . . .
C00K C 0.59565(14) 0.6744(4) 0.53063(11) 0.0201(5) Uani 1 1 d . . . . .
H00K H 0.568160 0.814396 0.526365 0.024 Uiso 1 1 calc R U . . .
C00L C 1.19199(13) 0.3329(4) 0.85828(10) 0.0186(4) Uani 1 1 d . . . . .
H00L H 1.227299 0.301548 0.898160 0.022 Uiso 1 1 calc R U . . .
C00M C 1.09883(13) 0.5893(4) 0.78970(10) 0.0169(4) Uani 1 1 d . . . . .
H00M H 1.070767 0.728817 0.782893 0.020 Uiso 1 1 calc R U . . .
C00N C 0.83967(14) 0.4044(4) 0.41403(11) 0.0199(5) Uani 1 1 d . . . . .
H00N H 0.830057 0.293978 0.382172 0.024 Uiso 1 1 calc R U . . .
C00O C 0.68633(14) 0.4339(4) 0.50263(11) 0.0204(5) Uani 1 1 d . . . . .
H00O H 0.721088 0.410103 0.480095 0.024 Uiso 1 1 calc R U . . .
C00P C 0.36124(13) 0.7520(4) 0.69237(10) 0.0152(4) Uani 1 1 d . . . . .
C00Q C 0.58548(13) 0.5067(5) 0.57039(10) 0.0190(4) Uani 1 1 d . . . . .
C00R C 0.30828(13) 0.7920(4) 0.72347(10) 0.0178(4) Uani 1 1 d . . . . .
H00R H 0.279156 0.929459 0.717258 0.021 Uiso 1 1 calc R U . . .
C00S C 0.44539(13) 0.7414(4) 0.62848(10) 0.0168(4) Uani 1 1 d . . . . .
C00T C 1.15048(13) 0.5386(4) 0.84752(11) 0.0185(4) Uani 1 1 d . . . . .
H00T H 1.157842 0.644527 0.880220 0.022 Uiso 1 1 calc R U . . .
C00U C 0.29914(13) 0.6266(4) 0.76363(11) 0.0200(5) Uani 1 1 d . . . . .
H00U H 0.262652 0.649687 0.784635 0.024 Uiso 1 1 calc R U . . .
C00V C 0.64604(14) 0.6372(4) 0.49711(11) 0.0204(5) Uani 1 1 d . . . . .
H00V H 0.652764 0.752409 0.470237 0.024 Uiso 1 1 calc R U . . .
C00W C 0.62559(15) 0.3001(5) 0.57543(11) 0.0237(5) Uani 1 1 d . . . . .
H00W H 0.618802 0.183880 0.602013 0.028 Uiso 1 1 calc R U . . .
C00X C 0.67552(15) 0.2649(5) 0.54140(11) 0.0234(5) Uani 1 1 d . . . . .
H00X H 0.702382 0.124109 0.544780 0.028 Uiso 1 1 calc R U . . .
C00Y C 0.80088(14) 0.6121(5) 0.40234(11) 0.0206(5) Uani 1 1 d . . . . .
H00Y H 0.764288 0.642833 0.362945 0.025 Uiso 1 1 calc R U . . .
C00Z C 0.86914(14) 0.7286(4) 0.50703(11) 0.0208(5) Uani 1 1 d . . . . .
H00Z H 0.879601 0.840996 0.538458 0.025 Uiso 1 1 calc R U . . .
C010 C 0.81618(14) 0.7747(4) 0.44897(11) 0.0210(5) Uani 1 1 d . . . . .
H010 H 0.790393 0.917866 0.441169 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00H 1.728(2) . ?
S001 C00C 1.754(2) . ?
S002 C00S 1.731(2) . ?
S002 C00P 1.758(2) . ?
O003 C00H 1.340(3) . ?
O003 C00G 1.407(3) . ?
O004 C00S 1.337(3) . ?
O004 C00I 1.405(3) . ?
C005 C00G 1.368(3) . ?
C005 C00B 1.428(3) . ?
C005 H005 0.9500 . ?
C006 C00S 1.363(3) . ?
C006 C008 1.427(3) . ?
C006 C00A 1.451(3) . ?
C007 C00L 1.385(3) . ?
C007 C00C 1.397(3) . ?
C007 H007 0.9500 . ?
C008 C00I 1.368(3) . ?
C008 H008 0.9500 . ?
C009 C00M 1.397(3) . ?
C009 C00C 1.418(3) . ?
C009 C00B 1.444(3) . ?
C00A C00D 1.398(3) . ?
C00A C00P 1.414(3) . ?
C00B C00H 1.365(3) . ?
C00D C00J 1.388(3) . ?
C00D H00D 0.9500 . ?
C00E C00F 1.398(3) . ?
C00E C00Z 1.403(3) . ?
C00E C00G 1.452(3) . ?
C00F C00N 1.394(3) . ?
C00F H00F 0.9500 . ?
C00I C00Q 1.457(3) . ?
C00J C00U 1.403(4) . ?
C00J H00J 0.9500 . ?
C00K C00V 1.395(3) . ?
C00K C00Q 1.395(3) . ?
C00K H00K 0.9500 . ?
C00L C00T 1.402(3) . ?
C00L H00L 0.9500 . ?
C00M C00T 1.387(3) . ?
C00M H00M 0.9500 . ?
C00N C00Y 1.389(4) . ?
C00N H00N 0.9500 . ?
C00O C00V 1.384(4) . ?
C00O C00X 1.389(4) . ?
C00O H00O 0.9500 . ?
C00P C00R 1.395(3) . ?
C00Q C00W 1.400(4) . ?
C00R C00U 1.386(3) . ?
C00R H00R 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W C00X 1.395(3) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y C010 1.393(3) . ?
C00Y H00Y 0.9500 . ?
C00Z C010 1.394(3) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00H S001 C00C 89.29(11) . . ?
C00S S002 C00P 88.99(11) . . ?
C00H O003 C00G 104.81(17) . . ?
C00S O004 C00I 104.68(18) . . ?
C00G C005 C00B 106.3(2) . . ?
C00G C005 H005 126.9 . . ?
C00B C005 H005 126.9 . . ?
C00S C006 C008 105.6(2) . . ?
C00S C006 C00A 111.3(2) . . ?
C008 C006 C00A 143.1(2) . . ?
C00L C007 C00C 118.2(2) . . ?
C00L C007 H007 120.9 . . ?
C00C C007 H007 120.9 . . ?
C00I C008 C006 106.0(2) . . ?
C00I C008 H008 127.0 . . ?
C006 C008 H008 127.0 . . ?
C00M C009 C00C 118.9(2) . . ?
C00M C009 C00B 130.6(2) . . ?
C00C C009 C00B 110.5(2) . . ?
C00D C00A C00P 118.8(2) . . ?
C00D C00A C006 130.5(2) . . ?
C00P C00A C006 110.68(19) . . ?
C00H C00B C005 105.5(2) . . ?
C00H C00B C009 111.7(2) . . ?
C005 C00B C009 142.7(2) . . ?
C007 C00C C009 121.6(2) . . ?
C007 C00C S001 125.45(18) . . ?
C009 C00C S001 112.97(16) . . ?
C00J C00D C00A 119.7(2) . . ?
C00J C00D H00D 120.2 . . ?
C00A C00D H00D 120.2 . . ?
C00F C00E C00Z 119.0(2) . . ?
C00F C00E C00G 121.1(2) . . ?
C00Z C00E C00G 119.9(2) . . ?
C00N C00F C00E 120.2(2) . . ?
C00N C00F H00F 119.9 . . ?
C00E C00F H00F 119.9 . . ?
C005 C00G O003 110.30(19) . . ?
C005 C00G C00E 133.8(2) . . ?
O003 C00G C00E 115.9(2) . . ?
O003 C00H C00B 113.08(19) . . ?
O003 C00H S001 131.41(17) . . ?
C00B C00H S001 115.48(18) . . ?
C008 C00I O004 110.5(2) . . ?
C008 C00I C00Q 134.3(2) . . ?
O004 C00I C00Q 115.2(2) . . ?
C00D C00J C00U 120.7(2) . . ?
C00D C00J H00J 119.7 . . ?
C00U C00J H00J 119.7 . . ?
C00V C00K C00Q 120.2(2) . . ?
C00V C00K H00K 119.9 . . ?
C00Q C00K H00K 119.9 . . ?
C007 C00L C00T 120.9(2) . . ?
C007 C00L H00L 119.5 . . ?
C00T C00L H00L 119.5 . . ?
C00T C00M C009 119.6(2) . . ?
C00T C00M H00M 120.2 . . ?
C009 C00M H00M 120.2 . . ?
C00Y C00N C00F 120.7(2) . . ?
C00Y C00N H00N 119.6 . . ?
C00F C00N H00N 119.6 . . ?
C00V C00O C00X 119.4(2) . . ?
C00V C00O H00O 120.3 . . ?
C00X C00O H00O 120.3 . . ?
C00R C00P C00A 121.6(2) . . ?
C00R C00P S002 125.31(18) . . ?
C00A C00P S002 113.12(17) . . ?
C00K C00Q C00W 119.1(2) . . ?
C00K C00Q C00I 120.8(2) . . ?
C00W C00Q C00I 120.1(2) . . ?
C00U C00R C00P 118.5(2) . . ?
C00U C00R H00R 120.8 . . ?
C00P C00R H00R 120.8 . . ?
O004 C00S C006 113.2(2) . . ?
O004 C00S S002 130.86(18) . . ?
C006 C00S S002 115.92(18) . . ?
C00M C00T C00L 120.8(2) . . ?
C00M C00T H00T 119.6 . . ?
C00L C00T H00T 119.6 . . ?
C00R C00U C00J 120.7(2) . . ?
C00R C00U H00U 119.7 . . ?
C00J C00U H00U 119.7 . . ?
C00O C00V C00K 120.6(2) . . ?
C00O C00V H00V 119.7 . . ?
C00K C00V H00V 119.7 . . ?
C00X C00W C00Q 120.0(2) . . ?
C00X C00W H00W 120.0 . . ?
C00Q C00W H00W 120.0 . . ?
C00O C00X C00W 120.6(2) . . ?
C00O C00X H00X 119.7 . . ?
C00W C00X H00X 119.7 . . ?
C00N C00Y C010 119.3(2) . . ?
C00N C00Y H00Y 120.3 . . ?
C010 C00Y H00Y 120.3 . . ?
C010 C00Z C00E 120.3(2) . . ?
C010 C00Z H00Z 119.8 . . ?
C00E C00Z H00Z 119.8 . . ?
C00Y C010 C00Z 120.4(2) . . ?
C00Y C010 H010 119.8 . . ?
C00Z C010 H010 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00S C006 C008 C00I -0.5(2) . . . . ?
C00A C006 C008 C00I -177.8(3) . . . . ?
C00S C006 C00A C00D -179.7(2) . . . . ?
C008 C006 C00A C00D -2.5(5) . . . . ?
C00S C006 C00A C00P 0.5(3) . . . . ?
C008 C006 C00A C00P 177.6(3) . . . . ?
C00G C005 C00B C00H -0.4(2) . . . . ?
C00G C005 C00B C009 -178.6(3) . . . . ?
C00M C009 C00B C00H -179.5(2) . . . . ?
C00C C009 C00B C00H 0.1(3) . . . . ?
C00M C009 C00B C005 -1.4(5) . . . . ?
C00C C009 C00B C005 178.1(3) . . . . ?
C00L C007 C00C C009 0.3(3) . . . . ?
C00L C007 C00C S001 -179.44(17) . . . . ?
C00M C009 C00C C007 -0.9(3) . . . . ?
C00B C009 C00C C007 179.5(2) . . . . ?
C00M C009 C00C S001 178.86(17) . . . . ?
C00B C009 C00C S001 -0.7(2) . . . . ?
C00H S001 C00C C007 -179.3(2) . . . . ?
C00H S001 C00C C009 0.90(17) . . . . ?
C00P C00A C00D C00J 1.6(3) . . . . ?
C006 C00A C00D C00J -178.3(2) . . . . ?
C00Z C00E C00F C00N -1.6(3) . . . . ?
C00G C00E C00F C00N 178.9(2) . . . . ?
C00B C005 C00G O003 0.6(2) . . . . ?
C00B C005 C00G C00E -179.3(2) . . . . ?
C00H O003 C00G C005 -0.6(2) . . . . ?
C00H O003 C00G C00E 179.34(19) . . . . ?
C00F C00E C00G C005 -176.5(2) . . . . ?
C00Z C00E C00G C005 4.0(4) . . . . ?
C00F C00E C00G O003 3.5(3) . . . . ?
C00Z C00E C00G O003 -176.0(2) . . . . ?
C00G O003 C00H C00B 0.4(2) . . . . ?
C00G O003 C00H S001 178.15(18) . . . . ?
C005 C00B C00H O003 0.0(3) . . . . ?
C009 C00B C00H O003 178.79(18) . . . . ?
C005 C00B C00H S001 -178.15(15) . . . . ?
C009 C00B C00H S001 0.7(3) . . . . ?
C00C S001 C00H O003 -178.6(2) . . . . ?
C00C S001 C00H C00B -0.90(19) . . . . ?
C006 C008 C00I O004 0.5(2) . . . . ?
C006 C008 C00I C00Q -177.9(2) . . . . ?
C00S O004 C00I C008 -0.2(2) . . . . ?
C00S O004 C00I C00Q 178.47(19) . . . . ?
C00A C00D C00J C00U -0.5(3) . . . . ?
C00C C007 C00L C00T 0.3(3) . . . . ?
C00C C009 C00M C00T 0.9(3) . . . . ?
C00B C009 C00M C00T -179.6(2) . . . . ?
C00E C00F C00N C00Y 0.2(4) . . . . ?
C00D C00A C00P C00R -1.3(3) . . . . ?
C006 C00A C00P C00R 178.5(2) . . . . ?
C00D C00A C00P S002 179.55(17) . . . . ?
C006 C00A C00P S002 -0.6(2) . . . . ?
C00S S002 C00P C00R -178.7(2) . . . . ?
C00S S002 C00P C00A 0.41(17) . . . . ?
C00V C00K C00Q C00W -0.9(4) . . . . ?
C00V C00K C00Q C00I -179.4(2) . . . . ?
C008 C00I C00Q C00K -178.6(2) . . . . ?
O004 C00I C00Q C00K 3.1(3) . . . . ?
C008 C00I C00Q C00W 3.0(4) . . . . ?
O004 C00I C00Q C00W -175.3(2) . . . . ?
C00A C00P C00R C00U 0.0(3) . . . . ?
S002 C00P C00R C00U 178.99(17) . . . . ?
C00I O004 C00S C006 -0.1(3) . . . . ?
C00I O004 C00S S002 178.48(18) . . . . ?
C008 C006 C00S O004 0.4(3) . . . . ?
C00A C006 C00S O004 178.63(18) . . . . ?
C008 C006 C00S S002 -178.41(15) . . . . ?
C00A C006 C00S S002 -0.2(3) . . . . ?
C00P S002 C00S O004 -178.7(2) . . . . ?
C00P S002 C00S C006 -0.11(19) . . . . ?
C009 C00M C00T C00L -0.3(3) . . . . ?
C007 C00L C00T C00M -0.3(3) . . . . ?
C00P C00R C00U C00J 1.1(3) . . . . ?
C00D C00J C00U C00R -0.9(4) . . . . ?
C00X C00O C00V C00K 0.8(4) . . . . ?
C00Q C00K C00V C00O 0.2(4) . . . . ?
C00K C00Q C00W C00X 0.6(4) . . . . ?
C00I C00Q C00W C00X 179.1(2) . . . . ?
C00V C00O C00X C00W -1.1(4) . . . . ?
C00Q C00W C00X C00O 0.4(4) . . . . ?
C00F C00N C00Y C010 1.0(4) . . . . ?
C00F C00E C00Z C010 1.8(3) . . . . ?
C00G C00E C00Z C010 -178.6(2) . . . . ?
C00N C00Y C010 C00Z -0.8(4) . . . . ?
C00E C00Z C010 C00Y -0.6(4) . . . . ?

_refine_diff_density_max         2.984
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.116

