# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
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data_622p21c_a
_database_code_depnum_ccdc_archive 'CCDC 2068395'
loop_
_audit_author_name
_audit_author_address
'Jaursup Boonmak'
;Kasetsart University
Thailand
;
_audit_update_record             
;
2021-03-06 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2020-11-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ABPT-CH3
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C21 H16 N2 O S), C21 H17 N2 O S, C21 H15 N2 O S'
_chemical_formula_sum            'C84 H64 N8 O4 S4'
_chemical_formula_weight         1377.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.5754(8)
_cell_length_b                   12.9309(7)
_cell_length_c                   19.9574(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.121(2)
_cell_angle_gamma                90
_cell_volume                     3437.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4135
_cell_measurement_temperature    0.0
_cell_measurement_theta_max      25.769
_cell_measurement_theta_min      3.151
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1260 before and 0.1057 after correction.
The Ratio of minimum to maximum transmission is 0.5753.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3199
_diffrn_reflns_av_unetI/netI     0.2256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.072
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_temperature      0.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3388
_reflns_number_total             13557
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 1153 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         13557
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.3047
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.989
_refine_ls_shift/su_mean         0.200
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H00C of O00C, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H00T of O00T, HA of O, H00H of O00H
2.a Riding coordinates:
 C00M(H00M)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00P(H00P), C11(H11), C00V(H00V), C00W(H00W), N(H),
 C9(H9), C011(H011), C7(H7), C2(H2), C019(H019), C01B(H01F), C01C(H01C),
 C01D(H01D), C5(H5), C01I(H01I), C01K(H01K), C01M(H01M), C01Q(H01Q), C01R(H01R),
  C01S(H01S), C12(H12), C01W(H01W), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027), C1(H1),
  C029(H029), C6(H6), C02C(H02J), C02E(H02E), C02F(H02F), C3(H3), C02H(H02H),
 C02I(H02L), C02K(H02K), C02O(H02O), C10(H10), C02Q(H02Q), C02R(H02R)
2.c Idealised Me refined as rotating group:
 C01O(H01G,H01H,H01J), C01Y(H01A,H01B,H01E), C02N(H02D,H02G,H02I), C02S(H02A,
 H02B,H02C)
2.d Idealised tetrahedral OH refined as rotating group:
 O(HA), O00H(H00H), O00T(H00T)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.7890(5) 1.4813(5) 0.3418(3) 0.0519(19) Uani 1 1 d . . . . .
S S 0.7111(5) 0.9813(5) 0.1579(3) 0.0497(18) Uani 1 1 d . . . . .
S003 S 0.4607(6) 1.0165(5) 0.4079(3) 0.055(2) Uani 1 1 d . . . . .
S004 S 0.9606(6) 1.0167(6) -0.0926(3) 0.059(2) Uani 1 1 d . . . . .
N005 N 0.8269(15) 1.4794(15) 0.4877(9) 0.044(6) Uani 1 1 d . . . . .
N006 N 0.6726(15) 0.9792(17) 0.0121(9) 0.051(6) Uani 1 1 d . . . . .
O O 0.9608(14) 1.3412(16) 0.4676(10) 0.073(6) Uani 1 1 d . . . . .
HA H 0.938943 1.401030 0.472301 0.110 Uiso 1 1 calc R U . . .
C008 C 0.7845(17) 1.524(2) 0.2590(12) 0.047(7) Uani 1 1 d . . . . .
N009 N 0.4717(16) 0.8218(17) 0.4325(11) 0.062(6) Uani 1 1 d . . . . .
C00A C 0.7166(16) 1.0219(18) 0.2404(11) 0.040(6) Uani 1 1 d . . . . .
N1 N 0.9722(15) 0.8224(17) -0.0671(10) 0.059(6) Uani 1 1 d . . . . .
O00C O 0.5368(13) 0.8401(17) 0.0310(9) 0.071(6) Uani 1 1 d . . . . .
H00C H 0.574(11) 0.914(10) 0.042(9) 0.086 Uiso 1 1 d . U . . .
C00D C 0.9720(17) 0.875(2) -0.0060(11) 0.055(7) Uani 1 1 d . . . . .
N00E N 0.7748(14) 1.6798(14) 0.3168(10) 0.042(5) Uani 1 1 d . . . . .
C00F C 0.4719(16) 0.8878(19) 0.3835(12) 0.041(6) Uani 1 1 d . . . . .
C00G C 0.938(2) 1.374(2) -0.3068(13) 0.069(9) Uani 1 1 d . . . . .
O00H O 0.7876(16) 1.1605(17) -0.2177(11) 0.088(7) Uani 1 1 d . . . . .
H00H H 0.806963 1.099539 -0.221740 0.132 Uiso 1 1 calc R U . . .
C00I C 0.9266(19) 1.197(2) -0.2730(11) 0.053(7) Uani 1 1 d . . . . .
C00J C 0.803(2) 1.326(3) -0.2532(15) 0.096(11) Uani 1 1 d . . . . .
C00K C 0.4751(18) 1.2716(19) 0.1956(13) 0.055(7) Uani 1 1 d . . . . .
H00K H 0.531147 1.251651 0.176536 0.066 Uiso 1 1 calc R U . . .
C00L C 0.7167(18) 1.122(2) -0.0546(13) 0.057(7) Uani 1 1 d . . . . .
H00L H 0.700924 1.080050 -0.094163 0.069 Uiso 1 1 calc R U . . .
C00M C 0.7834(16) 1.622(2) 0.5577(10) 0.052(8) Uani 1 1 d . . . . .
H00M H 0.834650 1.604811 0.589905 0.063 Uiso 1 1 d R U . . .
C00N C 0.9568(18) 0.918(2) -0.2398(13) 0.050(8) Uani 1 1 d . . . . .
C00O C 0.9759(18) 0.850(2) -0.1856(12) 0.052(7) Uani 1 1 d . . . . .
C00P C 0.7830(19) 1.510(2) 0.1400(14) 0.059(8) Uani 1 1 d . . . . .
H00P H 0.778734 1.470015 0.099731 0.071 Uiso 1 1 calc R U . . .
C00Q C 0.9704(18) 0.890(2) -0.1157(13) 0.050(7) Uani 1 1 d . . . . .
C00R C 0.908(2) 1.270(2) 0.4995(11) 0.060(8) Uani 1 1 d . . . . .
C11 C 0.7904(17) 1.404(2) 0.5217(9) 0.042(7) Uani 1 1 d . . . . .
H11 H 0.738057 1.421594 0.545054 0.050 Uiso 1 1 calc R U . . .
O00T O 0.2878(14) 1.1614(16) 0.2807(11) 0.080(6) Uani 1 1 d . . . . .
H00T H 0.318782 1.105373 0.289857 0.120 Uiso 1 1 calc R U . . .
C00U C 0.4710(18) 0.8684(19) 0.4950(14) 0.047(7) Uani 1 1 d . . . . .
C00V C 0.9757(19) 1.272(2) -0.3044(13) 0.050(7) Uani 1 1 d . . . . .
H00V H 1.032439 1.254997 -0.323643 0.060 Uiso 1 1 calc R U . . .
C00W C 0.853(2) 1.393(3) -0.2811(15) 0.094(13) Uani 1 1 d . . . . .
H00W H 0.828314 1.462065 -0.284207 0.113 Uiso 1 1 calc R U . . .
C00X C 0.4607(18) 0.9164(19) 0.2585(14) 0.052(7) Uani 1 1 d . . . . .
C00Y C 0.7238(17) 1.1433(18) 0.0661(12) 0.042(6) Uani 1 1 d . . . . .
N N 0.7253(15) 1.1735(15) 0.1849(10) 0.047(6) Uani 1 1 d . . . . .
H H 0.733407 1.240560 0.180572 0.057 Uiso 1 1 calc R U . . .
C9 C 0.313(2) 1.329(3) 0.2439(13) 0.067(9) Uani 1 1 d . . . . .
H9 H 0.253988 1.349485 0.259540 0.081 Uiso 1 1 calc R U . . .
C011 C 0.9576(18) 1.093(2) -0.2694(12) 0.055(7) Uani 1 1 d . . . . .
H011 H 1.010589 1.075898 -0.292421 0.066 Uiso 1 1 calc R U . . .
C012 C 0.7056(17) 1.0823(19) 0.0046(11) 0.038(6) Uani 1 1 d . . . . .
C4 C 0.447(2) 1.372(2) 0.1903(14) 0.055(7) Uani 1 1 d . . . . .
C7 C 0.715(2) 1.012(2) 0.3594(13) 0.058(8) Uani 1 1 d . . . . .
H7 H 0.715915 0.972442 0.399516 0.070 Uiso 1 1 calc R U . . .
C015 C 0.6735(19) 0.7977(19) -0.0232(13) 0.052(7) Uani 1 1 d . . . . .
C2 C 0.5068(19) 0.7485(17) 0.3083(12) 0.060(8) Uani 1 1 d . . . . .
H2 H 0.521887 0.705552 0.347509 0.071 Uiso 1 1 calc R U . . .
C017 C 0.7780(17) 1.6293(18) 0.2564(12) 0.043(6) Uani 1 1 d . . . . .
C018 C 0.4270(16) 1.194(2) 0.2274(11) 0.042(7) Uani 1 1 d . . . . .
C019 C 0.473(2) 0.883(2) 0.6138(10) 0.065(9) Uani 1 1 d . . . . .
H019 H 0.479876 0.851025 0.657273 0.078 Uiso 1 1 calc R U . . .
C01A C 0.7213(16) 1.1275(19) 0.2456(10) 0.040(6) Uani 1 1 d . . . . .
C01B C 0.973(2) 0.877(2) 0.1108(14) 0.069(9) Uani 1 1 d . . . . .
H01F H 0.980199 0.841213 0.153108 0.083 Uiso 1 1 calc R U . . .
C01C C 0.7132(19) 0.961(2) 0.2986(14) 0.067(8) Uani 1 1 d . . . . .
H01C H 0.709589 0.888036 0.295893 0.080 Uiso 1 1 calc R U . . .
C01D C 0.4619(17) 1.0852(17) 0.2299(12) 0.047(7) Uani 1 1 d . . . . .
H01D H 0.515382 1.066614 0.207835 0.056 Uiso 1 1 calc R U . . .
C01E C 0.840(2) 1.2222(19) -0.2466(13) 0.056(8) Uani 1 1 d . . . . .
C01F C 0.345(2) 1.228(2) 0.2517(12) 0.055(7) Uani 1 1 d . . . . .
C5 C 0.4742(19) 0.821(2) 0.5570(11) 0.063(8) Uani 1 1 d . . . . .
H5 H 0.476851 0.747475 0.560907 0.075 Uiso 1 1 calc R U . . .
C01H C 0.5882(17) 0.765(2) 0.0004(11) 0.063(9) Uani 1 1 d . . . . .
C01I C 0.778(2) 1.679(2) 0.1913(13) 0.063(8) Uani 1 1 d . . . . .
H01I H 0.775485 1.751761 0.187452 0.075 Uiso 1 1 calc R U . . .
C01J C 0.8240(17) 1.2995(19) 0.5256(11) 0.039(6) Uani 1 1 d . . . . .
C01K C 0.9625(17) 1.0370(16) 0.0510(11) 0.048(7) Uani 1 1 d . . . . .
H01K H 0.960438 1.110453 0.050917 0.057 Uiso 1 1 calc R U . . .
C01L C 0.7934(16) 1.5822(19) 0.4970(11) 0.040(6) Uani 1 1 d . . . . .
C01M C 0.500(2) 0.776(2) 0.1881(13) 0.062(8) Uani 1 1 d . . . . .
H01M H 0.508447 0.750942 0.145038 0.074 Uiso 1 1 calc R U . . .
N01N N 0.9244(14) 1.0210(15) -0.2401(10) 0.047(5) Uani 1 1 d . . . . .
C01O C 0.999(2) 1.446(2) -0.3424(12) 0.082(10) Uani 1 1 d . . . . .
H01G H 1.068389 1.449461 -0.316460 0.123 Uiso 1 1 calc R U . . .
H01H H 0.969495 1.515375 -0.345223 0.123 Uiso 1 1 calc R U . . .
H01J H 0.999721 1.420352 -0.388507 0.123 Uiso 1 1 calc R U . . .
C01P C 0.7736(18) 1.6406(18) 0.4359(12) 0.046(7) Uani 1 1 d . . . . .
C01Q C 0.975(2) 0.819(2) 0.0519(12) 0.072(9) Uani 1 1 d . . . . .
H01Q H 0.977463 0.745936 0.052390 0.087 Uiso 1 1 calc R U . . .
C01R C 0.7892(18) 1.462(2) 0.2020(13) 0.055(7) Uani 1 1 d . . . . .
H01R H 0.796392 1.389479 0.206262 0.066 Uiso 1 1 calc R U . . .
C01S C 0.750(2) 1.223(2) -0.0623(14) 0.067(9) Uani 1 1 d . . . . .
H01S H 0.760907 1.249534 -0.104813 0.081 Uiso 1 1 calc R U . . .
C01T C 0.7162(16) 1.1100(18) 0.1340(11) 0.043(7) Uani 1 1 d . . . . .
C12 C 0.615(2) 0.595(2) -0.0361(12) 0.062(8) Uani 1 1 d . . . . .
H12 H 0.593609 0.525497 -0.040916 0.074 Uiso 1 1 calc R U . . .
C01V C 0.7836(15) 1.6132(19) 0.3656(11) 0.039(6) Uani 1 1 d . . . . .
C01W C 0.7094(17) 0.904(2) -0.0210(11) 0.048(7) Uani 1 1 d . . . . .
H01W H 0.761964 0.920427 -0.044504 0.058 Uiso 1 1 calc R U . . .
N01X N 0.4228(16) 1.0185(18) 0.2602(10) 0.058(6) Uani 1 1 d . . . . .
C01Y C 0.505(2) 1.450(2) 0.1546(15) 0.081(10) Uani 1 1 d . . . . .
H01A H 0.575993 1.451275 0.177723 0.121 Uiso 1 1 calc R U . . .
H01B H 0.476370 1.519258 0.156375 0.121 Uiso 1 1 calc R U . . .
H01E H 0.501034 1.429649 0.106809 0.121 Uiso 1 1 calc R U . . .
C01Z C 1.007(2) 0.7488(18) -0.1928(15) 0.087(10) Uani 1 1 d . . . . .
H01Z H 1.019083 0.703579 -0.154579 0.104 Uiso 1 1 calc R U . . .
C020 C 0.7240(19) 1.176(2) 0.3089(13) 0.057(8) Uani 1 1 d . . . . .
H020 H 0.731223 1.249161 0.311814 0.069 Uiso 1 1 calc R U . . .
C021 C 0.751(2) 1.726(2) 0.5602(16) 0.078(10) Uani 1 1 d . . . . .
H021 H 0.743266 1.755090 0.602479 0.093 Uiso 1 1 calc R U . . .
C022 C 1.020(2) 0.714(2) -0.2573(13) 0.077(10) Uani 1 1 d . . . . .
H022 H 1.043477 0.646008 -0.262780 0.093 Uiso 1 1 calc R U . . .
C023 C 0.4629(18) 1.0380(19) 0.5485(12) 0.054(8) Uani 1 1 d . . . . .
H023 H 0.459907 1.111312 0.546004 0.065 Uiso 1 1 calc R U . . .
C024 C 0.7276(19) 0.727(2) -0.0543(10) 0.055(8) Uani 1 1 d . . . . .
H024 H 0.785018 0.749953 -0.070610 0.065 Uiso 1 1 calc R U . . .
C025 C 0.517(2) 0.711(2) 0.2439(13) 0.093(11) Uani 1 1 d . . . . .
H025 H 0.534888 0.640747 0.238740 0.112 Uiso 1 1 calc R U . . .
C026 C 0.998(2) 0.779(2) -0.3117(11) 0.065(9) Uani 1 1 d . . . . .
H026 H 1.001064 0.753944 -0.355954 0.077 Uiso 1 1 calc R U . . .
C027 C 0.7830(18) 1.620(2) 0.1360(12) 0.061(8) Uani 1 1 d . . . . .
H027 H 0.786200 1.652327 0.093777 0.074 Uiso 1 1 calc R U . . .
C1 C 0.7721(18) 1.227(2) 0.5561(11) 0.043(7) Uani 1 1 d . . . . .
H1 H 0.715324 1.249681 0.573443 0.051 Uiso 1 1 calc R U . . .
C029 C 0.4709(19) 0.874(2) 0.1930(13) 0.056(8) Uani 1 1 d . . . . .
H029 H 0.457173 0.916391 0.153345 0.067 Uiso 1 1 calc R U . . .
C6 C 0.7461(19) 1.741(2) 0.4422(10) 0.066(9) Uani 1 1 d . . . . .
H6 H 0.735851 1.783268 0.402425 0.079 Uiso 1 1 calc R U . . .
C02B C 0.4748(19) 0.849(2) 0.3137(12) 0.049(7) Uani 1 1 d . . . . .
C02C C 0.464(2) 0.986(2) 0.6095(14) 0.067(8) Uani 1 1 d . . . . .
H02J H 0.457452 1.024209 0.649122 0.081 Uiso 1 1 calc R U . . .
C02D C 0.7979(18) 1.122(2) 0.5629(12) 0.052(7) Uani 1 1 d . . . . .
C02E C 0.9371(19) 1.165(3) 0.5048(13) 0.065(9) Uani 1 1 d . . . . .
H02E H 0.994384 1.141786 0.488091 0.078 Uiso 1 1 calc R U . . .
C02F C 0.768(2) 1.283(2) -0.0017(15) 0.064(8) Uani 1 1 d . . . . .
H02F H 0.787823 1.353018 -0.003393 0.076 Uiso 1 1 calc R U . . .
C3 C 0.757(2) 1.242(2) 0.0574(12) 0.058(8) Uani 1 1 d . . . . .
H3 H 0.772413 1.284671 0.096775 0.070 Uiso 1 1 calc R U . . .
C02H C 0.717(2) 1.123(2) 0.3649(13) 0.064(8) Uani 1 1 d . . . . .
H02H H 0.712894 1.156961 0.406551 0.076 Uiso 1 1 calc R U . . .
C02I C 0.363(2) 1.399(2) 0.2147(13) 0.077(9) Uani 1 1 d . . . . .
H02L H 0.340559 1.468225 0.210685 0.092 Uiso 1 1 calc R U . . .
C02J C 0.7009(19) 0.623(2) -0.0622(11) 0.048(7) Uani 1 1 d . . . . .
C02K C 0.732(2) 1.785(2) 0.5017(14) 0.079(9) Uani 1 1 d . . . . .
H02K H 0.709953 1.854715 0.502860 0.095 Uiso 1 1 calc R U . . .
C C 0.4665(16) 0.978(2) 0.4911(10) 0.043(7) Uani 1 1 d . . . . .
C8 C 0.9657(16) 0.9834(17) -0.0074(11) 0.041(6) Uani 1 1 d . . . . .
C02N C 0.740(2) 1.045(2) 0.5949(14) 0.074(9) Uani 1 1 d . . . . .
H02D H 0.708841 1.078847 0.629525 0.111 Uiso 1 1 calc R U . . .
H02G H 0.785181 0.990125 0.616535 0.111 Uiso 1 1 calc R U . . .
H02I H 0.687440 1.014324 0.559797 0.111 Uiso 1 1 calc R U . . .
C02O C 0.8797(19) 1.094(2) 0.5351(12) 0.059(8) Uani 1 1 d . . . . .
H02O H 0.898304 1.022993 0.536449 0.070 Uiso 1 1 calc R U . . .
C10 C 0.9728(19) 0.8780(19) -0.3044(13) 0.056(8) Uani 1 1 d . . . . .
H10 H 0.965182 0.923002 -0.342711 0.067 Uiso 1 1 calc R U . . .
C02Q C 0.9625(17) 0.982(2) 0.1102(10) 0.062(9) Uani 1 1 d . . . . .
H02Q H 0.954894 1.016839 0.150676 0.074 Uiso 1 1 calc R U . . .
C02R C 0.559(2) 0.666(3) -0.0023(14) 0.078(10) Uani 1 1 d . . . . .
H02R H 0.503997 0.643787 0.016971 0.094 Uiso 1 1 calc R U . . .
C02S C 0.7582(18) 0.5460(18) -0.0949(15) 0.078(9) Uani 1 1 d . . . . .
H02A H 0.811121 0.515449 -0.060136 0.117 Uiso 1 1 calc R U . . .
H02B H 0.788623 0.580341 -0.129696 0.117 Uiso 1 1 calc R U . . .
H02C H 0.712661 0.491495 -0.116303 0.117 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 C008 1.73(2) . ?
S001 C01V 1.78(2) . ?
S C00A 1.72(2) . ?
S C01T 1.74(2) . ?
S003 C00F 1.75(2) . ?
S003 C 1.72(2) . ?
S004 C00Q 1.71(3) . ?
S004 C8 1.74(2) . ?
N005 C11 1.34(3) . ?
N005 C01L 1.43(3) . ?
N006 C012 1.42(3) . ?
N006 C01W 1.33(3) . ?
O HA 0.8400 . ?
O C00R 1.39(3) . ?
C008 C017 1.36(3) . ?
C008 C01R 1.40(3) . ?
N009 C00F 1.30(3) . ?
N009 C00U 1.39(3) . ?
C00A C01A 1.37(3) . ?
C00A C01C 1.41(3) . ?
N1 C00D 1.40(3) . ?
N1 C00Q 1.30(3) . ?
O00C H00C 1.08(13) . ?
O00C C01H 1.40(3) . ?
C00D C01Q 1.35(3) . ?
C00D C8 1.41(3) . ?
N00E C017 1.38(3) . ?
N00E C01V 1.29(3) . ?
C00F C02B 1.49(3) . ?
C00G C00V 1.41(3) . ?
C00G C00W 1.38(4) . ?
C00G C01O 1.51(4) . ?
O00H H00H 0.8402 . ?
O00H C01E 1.28(3) . ?
C00I C00V 1.39(3) . ?
C00I C011 1.41(3) . ?
C00I C01E 1.42(3) . ?
C00J C00W 1.29(4) . ?
C00J C01E 1.42(4) . ?
C00K H00K 0.9500 . ?
C00K C4 1.36(3) . ?
C00K C018 1.41(3) . ?
C00L H00L 0.9500 . ?
C00L C012 1.33(3) . ?
C00L C01S 1.40(4) . ?
C00M H00M 0.8803 . ?
C00M C01L 1.35(3) . ?
C00M C021 1.41(3) . ?
C00N C00O 1.37(3) . ?
C00N N01N 1.40(3) . ?
C00N C10 1.44(3) . ?
C00O C00Q 1.50(3) . ?
C00O C01Z 1.39(3) . ?
C00P H00P 0.9500 . ?
C00P C01R 1.37(3) . ?
C00P C027 1.42(3) . ?
C00R C01J 1.40(3) . ?
C00R C02E 1.42(4) . ?
C11 H11 0.9500 . ?
C11 C01J 1.42(3) . ?
O00T H00T 0.8400 . ?
O00T C01F 1.36(3) . ?
C00U C5 1.38(3) . ?
C00U C 1.42(3) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X N01X 1.42(3) . ?
C00X C029 1.45(3) . ?
C00X C02B 1.39(3) . ?
C00Y C012 1.44(3) . ?
C00Y C01T 1.44(3) . ?
C00Y C3 1.38(3) . ?
N H 0.8800 . ?
N C01A 1.36(3) . ?
N C01T 1.29(3) . ?
C9 H9 0.9500 . ?
C9 C01F 1.38(4) . ?
C9 C02I 1.33(4) . ?
C011 H011 0.9500 . ?
C011 N01N 1.23(3) . ?
C4 C01Y 1.54(4) . ?
C4 C02I 1.37(4) . ?
C7 H7 0.9500 . ?
C7 C01C 1.38(3) . ?
C7 C02H 1.44(3) . ?
C015 C01H 1.39(3) . ?
C015 C01W 1.46(3) . ?
C015 C024 1.40(3) . ?
C2 H2 0.9500 . ?
C2 C025 1.40(3) . ?
C2 C02B 1.39(3) . ?
C017 C01I 1.45(3) . ?
C018 C01D 1.48(3) . ?
C018 C01F 1.37(3) . ?
C019 H019 0.9500 . ?
C019 C5 1.39(3) . ?
C019 C02C 1.34(3) . ?
C01A C020 1.40(3) . ?
C01B H01F 0.9500 . ?
C01B C01Q 1.39(3) . ?
C01B C02Q 1.37(3) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D N01X 1.23(3) . ?
C5 H5 0.9500 . ?
C01H C02R 1.34(4) . ?
C01I H01I 0.9500 . ?
C01I C027 1.35(3) . ?
C01J C1 1.38(3) . ?
C01K H01K 0.9500 . ?
C01K C8 1.36(3) . ?
C01K C02Q 1.38(3) . ?
C01L C01P 1.42(3) . ?
C01M H01M 0.9500 . ?
C01M C025 1.38(4) . ?
C01M C029 1.33(3) . ?
C01O H01G 0.9801 . ?
C01O H01H 0.9801 . ?
C01O H01J 0.9801 . ?
C01P C01V 1.48(3) . ?
C01P C6 1.37(3) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C02F 1.41(3) . ?
C12 H12 0.9500 . ?
C12 C02J 1.41(3) . ?
C12 C02R 1.44(4) . ?
C01W H01W 0.9500 . ?
C01Y H01A 0.9800 . ?
C01Y H01B 0.9801 . ?
C01Y H01E 0.9801 . ?
C01Z H01Z 0.9500 . ?
C01Z C022 1.40(3) . ?
C020 H020 0.9500 . ?
C020 C02H 1.33(3) . ?
C021 H021 0.9500 . ?
C021 C02K 1.38(4) . ?
C022 H022 0.9500 . ?
C022 C026 1.36(3) . ?
C023 H023 0.9500 . ?
C023 C02C 1.39(3) . ?
C023 C 1.39(3) . ?
C024 H024 0.9500 . ?
C024 C02J 1.39(3) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C10 1.34(3) . ?
C027 H027 0.9500 . ?
C1 H1 0.9500 . ?
C1 C02D 1.40(3) . ?
C029 H029 0.9500 . ?
C6 H6 0.9500 . ?
C6 C02K 1.36(3) . ?
C02C H02J 0.9500 . ?
C02D C02N 1.49(3) . ?
C02D C02O 1.38(3) . ?
C02E H02E 0.9500 . ?
C02E C02O 1.41(4) . ?
C02F H02F 0.9500 . ?
C02F C3 1.33(3) . ?
C3 H3 0.9500 . ?
C02H H02H 0.9500 . ?
C02I H02L 0.9500 . ?
C02J C02S 1.49(3) . ?
C02K H02K 0.9500 . ?
C02N H02D 0.9800 . ?
C02N H02G 0.9800 . ?
C02N H02I 0.9800 . ?
C02O H02O 0.9500 . ?
C10 H10 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02S H02A 0.9800 . ?
C02S H02B 0.9800 . ?
C02S H02C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C008 S001 C01V 87.2(11) . . ?
C00A S C01T 88.5(11) . . ?
C S003 C00F 90.1(12) . . ?
C00Q S004 C8 92.1(12) . . ?
C11 N005 C01L 117(2) . . ?
C01W N006 C012 119(2) . . ?
C00R O HA 109.3 . . ?
C017 C008 S001 110.4(19) . . ?
C017 C008 C01R 123(3) . . ?
C01R C008 S001 126(2) . . ?
C00F N009 C00U 113(2) . . ?
C01A C00A S 111.8(17) . . ?
C01A C00A C01C 120(2) . . ?
C01C C00A S 128(2) . . ?
C00Q N1 C00D 109(2) . . ?
C01H O00C H00C 116(7) . . ?
N1 C00D C8 118(2) . . ?
C01Q C00D N1 119(2) . . ?
C01Q C00D C8 122(2) . . ?
C01V N00E C017 109.3(19) . . ?
N009 C00F S003 113.7(18) . . ?
N009 C00F C02B 119(2) . . ?
C02B C00F S003 127(2) . . ?
C00V C00G C01O 111(3) . . ?
C00W C00G C00V 119(3) . . ?
C00W C00G C01O 130(3) . . ?
C01E O00H H00H 109.4 . . ?
C00V C00I C011 122(2) . . ?
C00V C00I C01E 121(3) . . ?
C011 C00I C01E 117(3) . . ?
C00W C00J C01E 118(3) . . ?
C4 C00K H00K 117.3 . . ?
C4 C00K C018 125(3) . . ?
C018 C00K H00K 117.7 . . ?
C012 C00L H00L 118.2 . . ?
C012 C00L C01S 124(3) . . ?
C01S C00L H00L 118.0 . . ?
C01L C00M H00M 110.9 . . ?
C01L C00M C021 119(2) . . ?
C021 C00M H00M 114.9 . . ?
C00O C00N C10 116(2) . . ?
N01N C00N C00O 128(2) . . ?
N01N C00N C10 116(2) . . ?
C00N C00O C00Q 118(2) . . ?
C01Z C00O C00N 122(3) . . ?
C01Z C00O C00Q 119(2) . . ?
C01R C00P H00P 120.0 . . ?
C01R C00P C027 120(3) . . ?
C027 C00P H00P 119.9 . . ?
N1 C00Q S004 115.7(19) . . ?
N1 C00Q C00O 118(2) . . ?
C00O C00Q S004 127(2) . . ?
C01J C00R O 121(3) . . ?
C02E C00R O 121(2) . . ?
C02E C00R C01J 118(3) . . ?
N005 C11 H11 117.0 . . ?
N005 C11 C01J 125(2) . . ?
C01J C11 H11 117.9 . . ?
C01F O00T H00T 109.5 . . ?
N009 C00U C 113(2) . . ?
C5 C00U N009 128(2) . . ?
C5 C00U C 119(2) . . ?
C00G C00V H00V 121.4 . . ?
C00I C00V C00G 118(3) . . ?
C00I C00V H00V 121.0 . . ?
C00G C00W H00W 117.4 . . ?
C00J C00W C00G 126(3) . . ?
C00J C00W H00W 116.9 . . ?
N01X C00X C029 118(2) . . ?
C02B C00X N01X 124(2) . . ?
C02B C00X C029 117(2) . . ?
C01T C00Y C012 127(2) . . ?
C3 C00Y C012 114(2) . . ?
C3 C00Y C01T 119(2) . . ?
C01A N H 122.7 . . ?
C01T N H 123.3 . . ?
C01T N C01A 114(2) . . ?
C01F C9 H9 120.3 . . ?
C02I C9 H9 119.0 . . ?
C02I C9 C01F 121(3) . . ?
C00I C011 H011 115.5 . . ?
N01N C011 C00I 128(2) . . ?
N01N C011 H011 116.7 . . ?
N006 C012 C00Y 115.4(18) . . ?
C00L C012 N006 123(2) . . ?
C00L C012 C00Y 121(2) . . ?
C00K C4 C01Y 120(3) . . ?
C00K C4 C02I 117(3) . . ?
C02I C4 C01Y 123(3) . . ?
C01C C7 H7 118.8 . . ?
C01C C7 C02H 123(2) . . ?
C02H C7 H7 118.4 . . ?
C01H C015 C01W 125(3) . . ?
C01H C015 C024 120(3) . . ?
C024 C015 C01W 116(2) . . ?
C025 C2 H2 120.2 . . ?
C02B C2 H2 120.7 . . ?
C02B C2 C025 119(3) . . ?
C008 C017 N00E 117(2) . . ?
C008 C017 C01I 118(2) . . ?
N00E C017 C01I 126(2) . . ?
C00K C018 C01D 121(2) . . ?
C01F C018 C00K 114(2) . . ?
C01F C018 C01D 125(2) . . ?
C5 C019 H019 118.8 . . ?
C02C C019 H019 118.5 . . ?
C02C C019 C5 123(2) . . ?
C00A C01A N 112.1(19) . . ?
C00A C01A C020 121(2) . . ?
N C01A C020 127(2) . . ?
C01Q C01B H01F 118.9 . . ?
C02Q C01B H01F 118.3 . . ?
C02Q C01B C01Q 123(2) . . ?
C00A C01C H01C 121.3 . . ?
C7 C01C C00A 118(3) . . ?
C7 C01C H01C 121.2 . . ?
C018 C01D H01D 119.6 . . ?
N01X C01D C018 121(2) . . ?
N01X C01D H01D 119.3 . . ?
O00H C01E C00I 127(2) . . ?
O00H C01E C00J 115(3) . . ?
C00I C01E C00J 119(3) . . ?
O00T C01F C9 117(3) . . ?
O00T C01F C018 121(3) . . ?
C9 C01F C018 122(3) . . ?
C00U C5 C019 118(2) . . ?
C00U C5 H5 121.0 . . ?
C019 C5 H5 121.1 . . ?
C015 C01H O00C 117(3) . . ?
C02R C01H O00C 121(2) . . ?
C02R C01H C015 122(3) . . ?
C017 C01I H01I 119.9 . . ?
C027 C01I C017 120(3) . . ?
C027 C01I H01I 120.5 . . ?
C00R C01J C11 121(3) . . ?
C1 C01J C00R 120(2) . . ?
C1 C01J C11 119(2) . . ?
C8 C01K H01K 120.8 . . ?
C8 C01K C02Q 118(2) . . ?
C02Q C01K H01K 121.0 . . ?
C00M C01L N005 124(2) . . ?
C00M C01L C01P 122(2) . . ?
C01P C01L N005 113(2) . . ?
C025 C01M H01M 118.8 . . ?
C029 C01M H01M 119.3 . . ?
C029 C01M C025 122(2) . . ?
C011 N01N C00N 125(2) . . ?
C00G C01O H01G 109.7 . . ?
C00G C01O H01H 109.1 . . ?
C00G C01O H01J 109.6 . . ?
H01G C01O H01H 109.5 . . ?
H01G C01O H01J 109.5 . . ?
H01H C01O H01J 109.5 . . ?
C01L C01P C01V 131(2) . . ?
C6 C01P C01L 116(2) . . ?
C6 C01P C01V 113(2) . . ?
C00D C01Q C01B 116(2) . . ?
C00D C01Q H01Q 122.3 . . ?
C01B C01Q H01Q 121.9 . . ?
C008 C01R H01R 120.9 . . ?
C00P C01R C008 118(3) . . ?
C00P C01R H01R 121.2 . . ?
C00L C01S H01S 122.8 . . ?
C00L C01S C02F 115(3) . . ?
C02F C01S H01S 122.5 . . ?
C00Y C01T S 123.9(17) . . ?
N C01T S 113.3(17) . . ?
N C01T C00Y 122(2) . . ?
C02J C12 H12 117.6 . . ?
C02J C12 C02R 124(3) . . ?
C02R C12 H12 118.3 . . ?
N00E C01V S001 116.2(16) . . ?
N00E C01V C01P 123(2) . . ?
C01P C01V S001 120.0(18) . . ?
N006 C01W C015 123(2) . . ?
N006 C01W H01W 118.2 . . ?
C015 C01W H01W 118.4 . . ?
C01D N01X C00X 117(2) . . ?
C4 C01Y H01A 109.0 . . ?
C4 C01Y H01B 109.7 . . ?
C4 C01Y H01E 109.7 . . ?
H01A C01Y H01B 109.5 . . ?
H01A C01Y H01E 109.5 . . ?
H01B C01Y H01E 109.5 . . ?
C00O C01Z H01Z 120.2 . . ?
C00O C01Z C022 119(3) . . ?
C022 C01Z H01Z 120.6 . . ?
C01A C020 H020 119.2 . . ?
C02H C020 C01A 122(3) . . ?
C02H C020 H020 118.7 . . ?
C00M C021 H021 119.9 . . ?
C02K C021 C00M 120(3) . . ?
C02K C021 H021 119.6 . . ?
C01Z C022 H022 120.5 . . ?
C026 C022 C01Z 119(2) . . ?
C026 C022 H022 120.4 . . ?
C02C C023 H023 121.3 . . ?
C02C C023 C 117(2) . . ?
C C023 H023 121.7 . . ?
C015 C024 H024 118.5 . . ?
C015 C024 C02J 123(2) . . ?
C02J C024 H024 118.9 . . ?
C2 C025 H025 120.3 . . ?
C01M C025 C2 119(2) . . ?
C01M C025 H025 120.2 . . ?
C022 C026 H026 119.6 . . ?
C10 C026 C022 122(2) . . ?
C10 C026 H026 118.7 . . ?
C00P C027 H027 119.6 . . ?
C01I C027 C00P 121(3) . . ?
C01I C027 H027 119.5 . . ?
C01J C1 H1 118.0 . . ?
C01J C1 C02D 124(2) . . ?
C02D C1 H1 117.9 . . ?
C00X C029 H029 119.9 . . ?
C01M C029 C00X 120(3) . . ?
C01M C029 H029 119.8 . . ?
C01P C6 H6 117.5 . . ?
C02K C6 C01P 124(2) . . ?
C02K C6 H6 118.1 . . ?
C00X C02B C00F 121(2) . . ?
C00X C02B C2 122(2) . . ?
C2 C02B C00F 117(2) . . ?
C019 C02C C023 121(3) . . ?
C019 C02C H02J 119.5 . . ?
C023 C02C H02J 119.1 . . ?
C1 C02D C02N 123(2) . . ?
C1 C02D C02O 115(3) . . ?
C02O C02D C02N 122(3) . . ?
C00R C02E H02E 119.7 . . ?
C00R C02E C02O 119(2) . . ?
C02O C02E H02E 121.1 . . ?
C01S C02F H02F 119.2 . . ?
C3 C02F C01S 121(3) . . ?
C3 C02F H02F 119.8 . . ?
C00Y C3 H3 117.6 . . ?
C02F C3 C00Y 125(2) . . ?
C02F C3 H3 117.1 . . ?
C7 C02H H02H 121.8 . . ?
C020 C02H C7 117(2) . . ?
C020 C02H H02H 121.3 . . ?
C9 C02I C4 122(3) . . ?
C9 C02I H02L 119.0 . . ?
C4 C02I H02L 119.4 . . ?
C12 C02J C02S 122(2) . . ?
C024 C02J C12 115(3) . . ?
C024 C02J C02S 123(2) . . ?
C021 C02K H02K 121.3 . . ?
C6 C02K C021 118(2) . . ?
C6 C02K H02K 120.6 . . ?
C00U C S003 109.7(18) . . ?
C023 C S003 129(2) . . ?
C023 C C00U 121(2) . . ?
C00D C8 S004 104.9(17) . . ?
C01K C8 S004 134.9(18) . . ?
C01K C8 C00D 120(2) . . ?
C02D C02N H02D 109.6 . . ?
C02D C02N H02G 109.2 . . ?
C02D C02N H02I 109.5 . . ?
H02D C02N H02G 109.5 . . ?
H02D C02N H02I 109.5 . . ?
H02G C02N H02I 109.5 . . ?
C02D C02O C02E 124(3) . . ?
C02D C02O H02O 118.3 . . ?
C02E C02O H02O 118.1 . . ?
C00N C10 H10 119.3 . . ?
C026 C10 C00N 122(2) . . ?
C026 C10 H10 119.1 . . ?
C01B C02Q C01K 120(2) . . ?
C01B C02Q H02Q 119.9 . . ?
C01K C02Q H02Q 119.8 . . ?
C01H C02R C12 117(3) . . ?
C01H C02R H02R 122.1 . . ?
C12 C02R H02R 121.3 . . ?
C02J C02S H02A 109.8 . . ?
C02J C02S H02B 109.0 . . ?
C02J C02S H02C 109.6 . . ?
H02A C02S H02B 109.5 . . ?
H02A C02S H02C 109.5 . . ?
H02B C02S H02C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C008 C017 N00E -1(3) . . . . ?
S001 C008 C017 C01I 177.1(19) . . . . ?
S001 C008 C01R C00P 179(2) . . . . ?
S C00A C01A N -3(3) . . . . ?
S C00A C01A C020 178.6(19) . . . . ?
S C00A C01C C7 -178(2) . . . . ?
S003 C00F C02B C00X -5(4) . . . . ?
S003 C00F C02B C2 165.6(19) . . . . ?
N005 C11 C01J C00R 8(4) . . . . ?
N005 C11 C01J C1 -173(2) . . . . ?
N005 C01L C01P C01V -1(4) . . . . ?
N005 C01L C01P C6 -177(2) . . . . ?
O C00R C01J C11 -1(4) . . . . ?
O C00R C01J C1 179(2) . . . . ?
O C00R C02E C02O -178(2) . . . . ?
C008 S001 C01V N00E 2.8(19) . . . . ?
C008 S001 C01V C01P 173.5(19) . . . . ?
C008 C017 C01I C027 1(4) . . . . ?
N009 C00F C02B C00X 171(2) . . . . ?
N009 C00F C02B C2 -19(4) . . . . ?
N009 C00U C5 C019 180(3) . . . . ?
N009 C00U C S003 1(3) . . . . ?
N009 C00U C C023 178(2) . . . . ?
C00A S C01T C00Y 174(2) . . . . ?
C00A S C01T N 2.5(19) . . . . ?
C00A C01A C020 C02H -4(4) . . . . ?
N1 C00D C01Q C01B -179(2) . . . . ?
N1 C00D C8 S004 0(3) . . . . ?
N1 C00D C8 C01K 178(2) . . . . ?
O00C C01H C02R C12 179(2) . . . . ?
C00D N1 C00Q S004 -4(3) . . . . ?
C00D N1 C00Q C00O 177(2) . . . . ?
N00E C017 C01I C027 179(2) . . . . ?
C00F S003 C C00U -3.3(19) . . . . ?
C00F S003 C C023 180(2) . . . . ?
C00F N009 C00U C5 -177(3) . . . . ?
C00F N009 C00U C 2(3) . . . . ?
C00I C011 N01N C00N 178(2) . . . . ?
C00K C4 C02I C9 2(4) . . . . ?
C00K C018 C01D N01X 177(2) . . . . ?
C00K C018 C01F O00T 177(2) . . . . ?
C00K C018 C01F C9 1(4) . . . . ?
C00L C01S C02F C3 3(4) . . . . ?
C00M C01L C01P C01V 177(2) . . . . ?
C00M C01L C01P C6 2(4) . . . . ?
C00M C021 C02K C6 -1(4) . . . . ?
C00N C00O C00Q S004 -10(4) . . . . ?
C00N C00O C00Q N1 169(2) . . . . ?
C00N C00O C01Z C022 0(4) . . . . ?
C00O C00N N01N C011 137(3) . . . . ?
C00O C00N C10 C026 4(4) . . . . ?
C00O C01Z C022 C026 -3(4) . . . . ?
C00Q S004 C8 C00D -1.5(18) . . . . ?
C00Q S004 C8 C01K -180(3) . . . . ?
C00Q N1 C00D C01Q -179(2) . . . . ?
C00Q N1 C00D C8 3(3) . . . . ?
C00Q C00O C01Z C022 -175(3) . . . . ?
C00R C01J C1 C02D 0(4) . . . . ?
C00R C02E C02O C02D -3(4) . . . . ?
C11 N005 C01L C00M 42(3) . . . . ?
C11 N005 C01L C01P -139(2) . . . . ?
C11 C01J C1 C02D -180(2) . . . . ?
C00U N009 C00F S003 -5(3) . . . . ?
C00U N009 C00F C02B 179(2) . . . . ?
C00V C00G C00W C00J 1(5) . . . . ?
C00V C00I C011 N01N 176(2) . . . . ?
C00V C00I C01E O00H 179(3) . . . . ?
C00V C00I C01E C00J 0(4) . . . . ?
C00W C00G C00V C00I -3(4) . . . . ?
C00W C00J C01E O00H 179(3) . . . . ?
C00W C00J C01E C00I -2(4) . . . . ?
N C01A C020 C02H 178(2) . . . . ?
C011 C00I C00V C00G 179(2) . . . . ?
C011 C00I C01E O00H 2(4) . . . . ?
C011 C00I C01E C00J -176(2) . . . . ?
C012 N006 C01W C015 -173(2) . . . . ?
C012 C00L C01S C02F -3(4) . . . . ?
C012 C00Y C01T S 15(3) . . . . ?
C012 C00Y C01T N -174(2) . . . . ?
C012 C00Y C3 C02F 3(4) . . . . ?
C4 C00K C018 C01D 179(2) . . . . ?
C4 C00K C018 C01F 2(4) . . . . ?
C015 C01H C02R C12 -5(4) . . . . ?
C015 C024 C02J C12 0(4) . . . . ?
C015 C024 C02J C02S -180(2) . . . . ?
C017 C008 C01R C00P -3(4) . . . . ?
C017 N00E C01V S001 -4(3) . . . . ?
C017 N00E C01V C01P -174(2) . . . . ?
C017 C01I C027 C00P 3(4) . . . . ?
C018 C00K C4 C01Y 180(2) . . . . ?
C018 C00K C4 C02I -3(4) . . . . ?
C018 C01D N01X C00X 179(2) . . . . ?
C01A C00A C01C C7 0(4) . . . . ?
C01A N C01T S -5(3) . . . . ?
C01A N C01T C00Y -177(2) . . . . ?
C01A C020 C02H C7 6(4) . . . . ?
C01C C00A C01A N 179(2) . . . . ?
C01C C00A C01A C020 1(4) . . . . ?
C01C C7 C02H C020 -5(4) . . . . ?
C01D C018 C01F O00T 0(4) . . . . ?
C01D C018 C01F C9 -176(2) . . . . ?
C01E C00I C00V C00G 2(4) . . . . ?
C01E C00I C011 N01N -8(4) . . . . ?
C01E C00J C00W C00G 1(5) . . . . ?
C01F C9 C02I C4 1(5) . . . . ?
C01F C018 C01D N01X -6(4) . . . . ?
C5 C00U C S003 -178.8(19) . . . . ?
C5 C00U C C023 -2(4) . . . . ?
C5 C019 C02C C023 -6(5) . . . . ?
C01H C015 C01W N006 10(4) . . . . ?
C01H C015 C024 C02J -1(4) . . . . ?
C01J C00R C02E C02O 1(4) . . . . ?
C01J C1 C02D C02N -179(2) . . . . ?
C01J C1 C02D C02O -2(4) . . . . ?
C01L N005 C11 C01J -172(2) . . . . ?
C01L C00M C021 C02K -1(4) . . . . ?
C01L C01P C01V S001 19(3) . . . . ?
C01L C01P C01V N00E -171(2) . . . . ?
C01L C01P C6 C02K -3(4) . . . . ?
N01N C00N C00O C00Q -5(4) . . . . ?
N01N C00N C00O C01Z 179(3) . . . . ?
N01N C00N C10 C026 -176(2) . . . . ?
C01O C00G C00V C00I 180(2) . . . . ?
C01O C00G C00W C00J 178(3) . . . . ?
C01P C6 C02K C021 3(4) . . . . ?
C01Q C00D C8 S004 -178(2) . . . . ?
C01Q C00D C8 C01K 0(4) . . . . ?
C01Q C01B C02Q C01K -7(4) . . . . ?
C01R C008 C017 N00E -179(2) . . . . ?
C01R C008 C017 C01I -1(4) . . . . ?
C01R C00P C027 C01I -7(4) . . . . ?
C01S C00L C012 N006 -179(3) . . . . ?
C01S C00L C012 C00Y 3(4) . . . . ?
C01S C02F C3 C00Y -3(5) . . . . ?
C01T S C00A C01A 0.4(18) . . . . ?
C01T S C00A C01C 178(2) . . . . ?
C01T C00Y C012 N006 3(3) . . . . ?
C01T C00Y C012 C00L -179(2) . . . . ?
C01T C00Y C3 C02F 180(3) . . . . ?
C01T N C01A C00A 5(3) . . . . ?
C01T N C01A C020 -177(2) . . . . ?
C01V S001 C008 C017 -0.9(19) . . . . ?
C01V S001 C008 C01R 178(2) . . . . ?
C01V N00E C017 C008 3(3) . . . . ?
C01V N00E C017 C01I -175(2) . . . . ?
C01V C01P C6 C02K -180(2) . . . . ?
C01W N006 C012 C00L 42(3) . . . . ?
C01W N006 C012 C00Y -139(2) . . . . ?
C01W C015 C01H O00C -3(4) . . . . ?
C01W C015 C01H C02R -179(3) . . . . ?
C01W C015 C024 C02J -178(2) . . . . ?
N01X C00X C029 C01M -175(2) . . . . ?
N01X C00X C02B C00F -13(4) . . . . ?
N01X C00X C02B C2 176(2) . . . . ?
C01Y C4 C02I C9 178(3) . . . . ?
C01Z C00O C00Q S004 165(2) . . . . ?
C01Z C00O C00Q N1 -16(4) . . . . ?
C01Z C022 C026 C10 6(5) . . . . ?
C021 C00M C01L N005 179(2) . . . . ?
C021 C00M C01L C01P 0(4) . . . . ?
C022 C026 C10 C00N -7(4) . . . . ?
C024 C015 C01H O00C -180(2) . . . . ?
C024 C015 C01H C02R 4(4) . . . . ?
C024 C015 C01W N006 -174(2) . . . . ?
C025 C2 C02B C00F -176(2) . . . . ?
C025 C2 C02B C00X -6(4) . . . . ?
C025 C01M C029 C00X 3(4) . . . . ?
C027 C00P C01R C008 7(4) . . . . ?
C1 C02D C02O C02E 3(4) . . . . ?
C029 C00X N01X C01D -49(3) . . . . ?
C029 C00X C02B C00F 176(2) . . . . ?
C029 C00X C02B C2 6(4) . . . . ?
C029 C01M C025 C2 -2(5) . . . . ?
C6 C01P C01V S001 -164.9(18) . . . . ?
C6 C01P C01V N00E 5(3) . . . . ?
C02B C00X N01X C01D 140(3) . . . . ?
C02B C00X C029 C01M -4(4) . . . . ?
C02B C2 C025 C01M 3(4) . . . . ?
C02C C019 C5 C00U 4(4) . . . . ?
C02C C023 C S003 177(2) . . . . ?
C02C C023 C C00U 0(4) . . . . ?
C02E C00R C01J C11 -180(2) . . . . ?
C02E C00R C01J C1 1(4) . . . . ?
C3 C00Y C012 N006 179(2) . . . . ?
C3 C00Y C012 C00L -2(3) . . . . ?
C3 C00Y C01T S -161(2) . . . . ?
C3 C00Y C01T N 10(4) . . . . ?
C02H C7 C01C C00A 3(4) . . . . ?
C02I C9 C01F O00T -179(3) . . . . ?
C02I C9 C01F C018 -3(4) . . . . ?
C02J C12 C02R C01H 4(4) . . . . ?
C S003 C00F N009 5(2) . . . . ?
C S003 C00F C02B -179(2) . . . . ?
C C00U C5 C019 0(4) . . . . ?
C C023 C02C C019 4(4) . . . . ?
C8 S004 C00Q N1 3(2) . . . . ?
C8 S004 C00Q C00O -177(2) . . . . ?
C8 C00D C01Q C01B -1(4) . . . . ?
C8 C01K C02Q C01B 5(4) . . . . ?
C02N C02D C02O C02E -180(2) . . . . ?
C10 C00N C00O C00Q 174(2) . . . . ?
C10 C00N C00O C01Z -1(4) . . . . ?
C10 C00N N01N C011 -43(4) . . . . ?
C02Q C01B C01Q C00D 5(4) . . . . ?
C02Q C01K C8 S004 176(2) . . . . ?
C02Q C01K C8 C00D -2(3) . . . . ?
C02R C12 C02J C024 -1(4) . . . . ?
C02R C12 C02J C02S 178(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kcrc_ab19
_database_code_depnum_ccdc_archive 'CCDC 2068691'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2023-03-29 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H16 N2 O2 S'
_chemical_formula_sum            'C21 H16 N2 O2 S'
_chemical_formula_weight         360.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   10.779(4)
_cell_length_b                   12.613(4)
_cell_length_c                   13.596(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.290(13)
_cell_angle_gamma                90
_cell_volume                     1733.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8607
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.695
_cell_measurement_theta_min      2.582
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0667 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.9213.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61709
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         2.582
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3541
_reflns_number_total             4304
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.049
_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)+(0.0450P)²+0.4642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1024
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1
 0.82 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C14(H14), C2(H2), C12(H12), C18(H18), C9(H9), C17(H17), C5(H5),
 C3(H3), C4(H4), C11(H11), C10(H10)
3.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.64965(4) 0.25870(3) 0.71302(3) 0.04520(12) Uani 1 1 d . . . . .
O1 O 0.93077(13) 0.40630(11) 0.74882(9) 0.0593(3) Uani 1 1 d D . . . .
O2 O 0.86151(13) 0.71175(9) 0.44363(10) 0.0609(3) Uani 1 1 d . . . . .
N2 N 0.82288(12) 0.26597(9) 0.59660(9) 0.0402(3) Uani 1 1 d . . . . .
N1 N 0.59717(14) 0.05902(9) 0.71359(10) 0.0468(3) Uani 1 1 d . . . . .
C1 C 0.56112(13) 0.21709(11) 0.79073(11) 0.0376(3) Uani 1 1 d . . . . .
C15 C 0.85578(13) 0.44928(11) 0.56405(10) 0.0359(3) Uani 1 1 d . . . . .
C20 C 0.83825(13) 0.52670(11) 0.48596(11) 0.0377(3) Uani 1 1 d . . . . .
H20 H 0.802634 0.507726 0.415603 0.045 Uiso 1 1 calc R U . . .
C8 C 0.71601(15) 0.09519(10) 0.59536(11) 0.0399(3) Uani 1 1 d . . . . .
C13 C 0.79395(14) 0.16145(11) 0.55745(11) 0.0391(3) Uani 1 1 d . . . . .
C6 C 0.54312(14) 0.10728(11) 0.78058(11) 0.0418(3) Uani 1 1 d . . . . .
C7 C 0.65484(14) 0.12732(10) 0.67237(11) 0.0378(3) Uani 1 1 d . . . . .
C16 C 0.91053(15) 0.47788(12) 0.67011(11) 0.0438(3) Uani 1 1 d . . . . .
C14 C 0.81951(13) 0.34054(11) 0.53149(11) 0.0377(3) Uani 1 1 d . . . . .
H14 H 0.792706 0.324266 0.460452 0.045 Uiso 1 1 calc R U . . .
C19 C 0.87359(15) 0.63058(11) 0.51314(12) 0.0434(3) Uani 1 1 d . . . . .
C2 C 0.51507(15) 0.27621(12) 0.85772(12) 0.0464(3) Uani 1 1 d . . . . .
H2 H 0.527625 0.349178 0.864155 0.056 Uiso 1 1 calc R U . . .
C12 C 0.84671(16) 0.12175(12) 0.48436(12) 0.0487(4) Uani 1 1 d . . . . .
H12 H 0.900350 0.164862 0.460531 0.058 Uiso 1 1 calc R U . . .
C18 C 0.92775(17) 0.65783(13) 0.61935(14) 0.0549(4) Uani 1 1 d . . . . .
H18 H 0.951329 0.727859 0.638105 0.066 Uiso 1 1 calc R U . . .
C9 C 0.69135(19) -0.00797(12) 0.55621(14) 0.0557(4) Uani 1 1 d . . . . .
H9 H 0.639601 -0.052623 0.580484 0.067 Uiso 1 1 calc R U . . .
C17 C 0.94659(17) 0.58267(14) 0.69624(13) 0.0549(4) Uani 1 1 d . . . . .
H17 H 0.983787 0.602106 0.766371 0.066 Uiso 1 1 calc R U . . .
C5 C 0.47633(19) 0.05570(13) 0.83823(14) 0.0578(4) Uani 1 1 d . . . . .
H5 H 0.462776 -0.017184 0.832114 0.069 Uiso 1 1 calc R U . . .
C3 C 0.45038(16) 0.22277(14) 0.91400(13) 0.0510(4) Uani 1 1 d . . . . .
H3 H 0.419105 0.260245 0.959527 0.061 Uiso 1 1 calc R U . . .
C4 C 0.43099(18) 0.11374(14) 0.90394(14) 0.0576(4) Uani 1 1 d . . . . .
H4 H 0.386450 0.079640 0.942502 0.069 Uiso 1 1 calc R U . . .
C11 C 0.8203(2) 0.01957(14) 0.44716(15) 0.0605(5) Uani 1 1 d . . . . .
H11 H 0.855484 -0.005602 0.398117 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7419(2) -0.04537(13) 0.48237(16) 0.0654(5) Uani 1 1 d . . . . .
H10 H 0.723051 -0.114027 0.456565 0.079 Uiso 1 1 calc R U . . .
C21 C 0.7957(2) 0.69017(15) 0.33601(15) 0.0690(5) Uani 1 1 d . . . . .
H21A H 0.785783 0.754715 0.296594 0.103 Uiso 1 1 calc R U . . .
H21B H 0.710040 0.660775 0.326045 0.103 Uiso 1 1 calc R U . . .
H21C H 0.846573 0.640383 0.312306 0.103 Uiso 1 1 calc R U . . .
H1 H 0.903(2) 0.3476(14) 0.7203(16) 0.075(7) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7325(14) . ?
S1 C7 1.7539(15) . ?
O1 C16 1.3586(19) . ?
O1 H1 0.842(15) . ?
O2 C19 1.3686(19) . ?
O2 C21 1.414(2) . ?
N2 C13 1.4154(18) . ?
N2 C14 1.2835(18) . ?
N1 C6 1.3811(18) . ?
N1 C7 1.2979(18) . ?
C1 C6 1.399(2) . ?
C1 C2 1.395(2) . ?
C15 C20 1.4062(19) . ?
C15 C16 1.403(2) . ?
C15 C14 1.4526(19) . ?
C20 H20 0.9300 . ?
C20 C19 1.379(2) . ?
C8 C13 1.4036(19) . ?
C8 C7 1.4745(19) . ?
C8 C9 1.396(2) . ?
C13 C12 1.398(2) . ?
C6 C5 1.395(2) . ?
C16 C17 1.389(2) . ?
C14 H14 0.9300 . ?
C19 C18 1.400(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.373(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(2) . ?
C17 H17 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.370(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(2) . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.376(2) . ?
C10 H10 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C7 89.46(7) . . ?
C16 O1 H1 106.7(15) . . ?
C19 O2 C21 117.66(13) . . ?
C14 N2 C13 118.25(12) . . ?
C7 N1 C6 111.53(12) . . ?
C6 C1 S1 109.07(10) . . ?
C2 C1 S1 129.22(12) . . ?
C2 C1 C6 121.68(13) . . ?
C20 C15 C14 118.30(12) . . ?
C16 C15 C20 119.74(13) . . ?
C16 C15 C14 121.93(13) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.35(13) . . ?
C19 C20 H20 119.8 . . ?
C13 C8 C7 124.68(12) . . ?
C9 C8 C13 118.30(13) . . ?
C9 C8 C7 117.00(13) . . ?
C8 C13 N2 119.89(12) . . ?
C12 C13 N2 120.68(13) . . ?
C12 C13 C8 119.38(13) . . ?
N1 C6 C1 115.20(12) . . ?
N1 C6 C5 125.64(14) . . ?
C5 C6 C1 119.15(13) . . ?
N1 C7 S1 114.75(11) . . ?
N1 C7 C8 121.55(12) . . ?
C8 C7 S1 123.68(10) . . ?
O1 C16 C15 122.29(14) . . ?
O1 C16 C17 118.47(14) . . ?
C17 C16 C15 119.23(14) . . ?
N2 C14 C15 122.79(13) . . ?
N2 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
O2 C19 C20 125.07(14) . . ?
O2 C19 C18 115.75(13) . . ?
C20 C19 C18 119.18(14) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.68(15) . . ?
C3 C2 H2 121.2 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.85(15) . . ?
C11 C12 H12 119.6 . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 120.96(15) . . ?
C17 C18 H18 119.5 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.64(15) . . ?
C10 C9 H9 119.2 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.53(14) . . ?
C18 C17 H17 119.7 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.17(15) . . ?
C4 C5 H5 120.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.15(15) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.15(15) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.18(15) . . ?
C10 C11 H11 119.9 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.61(16) . . ?
C11 C10 H10 120.2 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C6 N1 -0.22(17) . . . . ?
S1 C1 C6 C5 178.66(13) . . . . ?
S1 C1 C2 C3 -177.80(12) . . . . ?
O1 C16 C17 C18 -179.87(15) . . . . ?
O2 C19 C18 C17 -178.96(15) . . . . ?
N2 C13 C12 C11 179.09(15) . . . . ?
N1 C6 C5 C4 178.23(16) . . . . ?
C1 S1 C7 N1 -0.57(12) . . . . ?
C1 S1 C7 C8 177.82(13) . . . . ?
C1 C6 C5 C4 -0.5(3) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C15 C20 C19 O2 179.58(14) . . . . ?
C15 C20 C19 C18 0.3(2) . . . . ?
C15 C16 C17 C18 0.7(2) . . . . ?
C20 C15 C16 O1 -179.43(13) . . . . ?
C20 C15 C16 C17 0.0(2) . . . . ?
C20 C15 C14 N2 -174.82(13) . . . . ?
C20 C19 C18 C17 0.3(2) . . . . ?
C8 C13 C12 C11 1.7(2) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C13 N2 C14 C15 -175.90(12) . . . . ?
C13 C8 C7 S1 10.1(2) . . . . ?
C13 C8 C7 N1 -171.67(14) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
C13 C12 C11 C10 -0.5(3) . . . . ?
C6 N1 C7 S1 0.54(17) . . . . ?
C6 N1 C7 C8 -177.89(13) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C7 S1 C1 C6 0.41(11) . . . . ?
C7 S1 C1 C2 178.28(14) . . . . ?
C7 N1 C6 C1 -0.20(19) . . . . ?
C7 N1 C6 C5 -178.99(16) . . . . ?
C7 C8 C13 N2 2.6(2) . . . . ?
C7 C8 C13 C12 179.98(14) . . . . ?
C7 C8 C9 C10 178.79(17) . . . . ?
C16 C15 C20 C19 -0.5(2) . . . . ?
C16 C15 C14 N2 7.0(2) . . . . ?
C14 N2 C13 C8 -138.99(14) . . . . ?
C14 N2 C13 C12 43.7(2) . . . . ?
C14 C15 C20 C19 -178.79(13) . . . . ?
C14 C15 C16 O1 -1.2(2) . . . . ?
C14 C15 C16 C17 178.22(14) . . . . ?
C19 C18 C17 C16 -0.8(3) . . . . ?
C2 C1 C6 N1 -178.28(14) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C12 C11 C10 C9 -0.9(3) . . . . ?
C9 C8 C13 N2 -178.95(14) . . . . ?
C9 C8 C13 C12 -1.6(2) . . . . ?
C9 C8 C7 S1 -168.42(13) . . . . ?
C9 C8 C7 N1 9.9(2) . . . . ?
C21 O2 C19 C20 6.7(2) . . . . ?
C21 O2 C19 C18 -174.01(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2216314'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H13 Cl N2 O Pd S, 0.125(H2 O)'
_chemical_formula_sum            'C20 H13.25 Cl N2 O1.12 Pd S'
_chemical_formula_weight         473.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   10.5645(13)
_cell_length_b                   17.130(3)
_cell_length_c                   10.1453(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.873(5)
_cell_angle_gamma                90
_cell_volume                     1766.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.747
_cell_measurement_theta_min      3.111
_shelx_estimated_absorpt_T_max   0.740
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0675 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.9288.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             941
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            49008
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         3.111
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3754
_reflns_number_total             4382
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2021)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.0129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O2(0.125) H2A(0.125) H2B(0.125)
3.a Free rotating group:
 O2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.28497(2) 0.35246(2) 0.65295(2) 0.03896(6) Uani 1 1 d . . . . .
Cl1 Cl 0.26954(7) 0.46049(4) 0.78694(7) 0.05668(15) Uani 1 1 d . . . . .
S1 S 0.43832(8) 0.44924(5) 0.31147(7) 0.0708(2) Uani 1 1 d . . . . .
O1 O 0.20458(18) 0.28986(9) 0.77317(15) 0.0518(4) Uani 1 1 d . . . . .
O2 O 0.563(2) 0.4832(16) 0.951(2) 0.107(7) Uani 0.125 1 d G . P . .
H2A H 0.605771 0.461654 1.025381 0.160 Uiso 0.125 1 d G U P . .
H2B H 0.485310 0.464968 0.936611 0.160 Uiso 0.125 1 d G U P . .
N1 N 0.33308(18) 0.25538(11) 0.56970(17) 0.0425(4) Uani 1 1 d . . . . .
N2 N 0.33216(18) 0.41443(11) 0.50285(18) 0.0437(4) Uani 1 1 d . . . . .
C1 C 0.1397(2) 0.22557(12) 0.7282(2) 0.0422(5) Uani 1 1 d . . . . .
C2 C 0.0454(2) 0.19982(14) 0.7946(2) 0.0491(5) Uani 1 1 d . . . . .
H2 H 0.033207 0.228230 0.868252 0.059 Uiso 1 1 calc R U . . .
C3 C -0.0283(3) 0.13390(15) 0.7526(3) 0.0551(6) Uani 1 1 d . . . . .
H3 H -0.090252 0.118822 0.797367 0.066 Uiso 1 1 calc R U . . .
C4 C -0.0117(3) 0.08931(15) 0.6441(3) 0.0594(6) Uani 1 1 d . . . . .
H4 H -0.063481 0.045370 0.614912 0.071 Uiso 1 1 calc R U . . .
C5 C 0.0815(3) 0.11080(14) 0.5810(3) 0.0550(6) Uani 1 1 d . . . . .
H5 H 0.094246 0.080183 0.509978 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1593(2) 0.17848(13) 0.6207(2) 0.0431(5) Uani 1 1 d . . . . .
C7 C 0.2644(2) 0.19165(13) 0.5604(2) 0.0454(5) Uani 1 1 d . . . . .
H7 H 0.285896 0.150937 0.509820 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4535(2) 0.25350(16) 0.5324(2) 0.0503(6) Uani 1 1 d . . . . .
C9 C 0.5304(3) 0.1859(2) 0.5566(3) 0.0666(7) Uani 1 1 d . . . . .
H9 H 0.501395 0.142436 0.594988 0.080 Uiso 1 1 calc R U . . .
C10 C 0.6487(3) 0.1830(3) 0.5242(4) 0.0852(11) Uani 1 1 d . . . . .
H10 H 0.698995 0.137720 0.540836 0.102 Uiso 1 1 calc R U . . .
C11 C 0.6924(3) 0.2463(3) 0.4678(4) 0.0909(12) Uani 1 1 d . . . . .
H11 H 0.772286 0.243859 0.446094 0.109 Uiso 1 1 calc R U . . .
C12 C 0.6189(3) 0.3135(2) 0.4430(3) 0.0768(9) Uani 1 1 d . . . . .
H12 H 0.649308 0.356051 0.403604 0.092 Uiso 1 1 calc R U . . .
C13 C 0.4987(2) 0.31895(17) 0.4763(3) 0.0545(6) Uani 1 1 d . . . . .
C14 C 0.4215(2) 0.39056(15) 0.4438(2) 0.0500(6) Uani 1 1 d . . . . .
C15 C 0.2644(2) 0.48077(14) 0.4382(2) 0.0483(5) Uani 1 1 d . . . . .
C16 C 0.3116(3) 0.50775(16) 0.3308(3) 0.0618(7) Uani 1 1 d . . . . .
C17 C 0.2544(4) 0.5719(2) 0.2518(3) 0.0865(11) Uani 1 1 d . . . . .
H17 H 0.286962 0.590326 0.181288 0.104 Uiso 1 1 calc R U . . .
C18 C 0.1491(4) 0.6066(2) 0.2813(3) 0.0894(11) Uani 1 1 d . . . . .
H18 H 0.109222 0.649125 0.229356 0.107 Uiso 1 1 calc R U . . .
C19 C 0.0999(3) 0.57992(16) 0.3867(3) 0.0714(8) Uani 1 1 d . . . . .
H19 H 0.027631 0.604566 0.403879 0.086 Uiso 1 1 calc R U . . .
C20 C 0.1572(2) 0.51731(15) 0.4664(3) 0.0563(6) Uani 1 1 d . . . . .
H20 H 0.124714 0.499850 0.537579 0.068 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
Pd1 Cl1 2.3282(7) . ?
Pd1 O1 1.9813(15) . ?
Pd1 N1 1.9930(18) . ?
Pd1 N2 2.0272(18) . ?
S1 C14 1.725(3) . ?
S1 C16 1.726(3) . ?
O1 C1 1.312(3) . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8499 . ?
N1 C7 1.300(3) . ?
N1 C8 1.423(3) . ?
N2 C14 1.314(3) . ?
N2 C15 1.406(3) . ?
C1 C2 1.416(3) . ?
C1 C6 1.417(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.414(3) . ?
C6 C7 1.425(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(4) . ?
C8 C13 1.399(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.363(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.404(3) . ?
C13 C14 1.459(4) . ?
C15 C16 1.395(3) . ?
C15 C20 1.391(4) . ?
C16 C17 1.396(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 Cl1 87.74(5) . . ?
O1 Pd1 N1 90.64(7) . . ?
O1 Pd1 N2 168.73(7) . . ?
N1 Pd1 Cl1 167.79(5) . . ?
N1 Pd1 N2 88.57(8) . . ?
N2 Pd1 Cl1 95.35(6) . . ?
C14 S1 C16 90.12(12) . . ?
C1 O1 Pd1 120.80(14) . . ?
H2A O2 H2B 104.5 . . ?
C7 N1 Pd1 121.99(16) . . ?
C7 N1 C8 118.9(2) . . ?
C8 N1 Pd1 118.78(15) . . ?
C14 N2 Pd1 122.30(17) . . ?
C14 N2 C15 112.1(2) . . ?
C15 N2 Pd1 125.12(15) . . ?
O1 C1 C2 117.7(2) . . ?
O1 C1 C6 125.0(2) . . ?
C2 C1 C6 117.3(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.4(2) . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 117.9(2) . . ?
N1 C7 C6 125.9(2) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
C9 C8 N1 119.4(2) . . ?
C9 C8 C13 119.3(2) . . ?
C13 C8 N1 121.3(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 118.4(3) . . ?
C8 C13 C14 122.3(2) . . ?
C12 C13 C14 119.2(3) . . ?
N2 C14 S1 114.4(2) . . ?
N2 C14 C13 125.8(2) . . ?
C13 C14 S1 119.71(18) . . ?
C16 C15 N2 112.8(2) . . ?
C20 C15 N2 127.4(2) . . ?
C20 C15 C16 119.8(2) . . ?
C15 C16 S1 110.5(2) . . ?
C15 C16 C17 121.2(3) . . ?
C17 C16 S1 128.3(3) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 120.6 . . ?
C19 C20 C15 118.8(3) . . ?
C19 C20 H20 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C1 C2 -156.72(16) . . . . ?
Pd1 O1 C1 C6 25.2(3) . . . . ?
Pd1 N1 C7 C6 -8.2(3) . . . . ?
Pd1 N1 C8 C9 139.9(2) . . . . ?
Pd1 N1 C8 C13 -37.9(3) . . . . ?
Pd1 N2 C14 S1 176.08(10) . . . . ?
Pd1 N2 C14 C13 -0.5(3) . . . . ?
Pd1 N2 C15 C16 -174.93(15) . . . . ?
Pd1 N2 C15 C20 2.0(3) . . . . ?
S1 C16 C17 C18 176.0(3) . . . . ?
O1 C1 C2 C3 178.9(2) . . . . ?
O1 C1 C6 C5 -179.3(2) . . . . ?
O1 C1 C6 C7 7.8(3) . . . . ?
N1 C8 C9 C10 -178.6(2) . . . . ?
N1 C8 C13 C12 179.4(2) . . . . ?
N1 C8 C13 C14 -4.4(3) . . . . ?
N2 C15 C16 S1 0.6(2) . . . . ?
N2 C15 C16 C17 178.2(2) . . . . ?
N2 C15 C20 C19 -176.8(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C6 C7 N1 -17.5(3) . . . . ?
C2 C1 C6 C5 2.6(3) . . . . ?
C2 C1 C6 C7 -170.3(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 C7 172.8(2) . . . . ?
C5 C6 C7 N1 169.6(2) . . . . ?
C6 C1 C2 C3 -2.9(3) . . . . ?
C7 N1 C8 C9 -33.7(3) . . . . ?
C7 N1 C8 C13 148.6(2) . . . . ?
C8 N1 C7 C6 165.2(2) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C8 C13 C14 S1 -150.36(19) . . . . ?
C8 C13 C14 N2 26.1(4) . . . . ?
C9 C8 C13 C12 1.6(4) . . . . ?
C9 C8 C13 C14 177.8(2) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C8 -1.5(4) . . . . ?
C11 C12 C13 C14 -177.9(3) . . . . ?
C12 C13 C14 S1 25.8(3) . . . . ?
C12 C13 C14 N2 -157.7(2) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
C14 S1 C16 C15 1.10(19) . . . . ?
C14 S1 C16 C17 -176.3(3) . . . . ?
C14 N2 C15 C16 -2.6(3) . . . . ?
C14 N2 C15 C20 174.3(2) . . . . ?
C15 N2 C14 S1 3.5(2) . . . . ?
C15 N2 C14 C13 -173.1(2) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C16 S1 C14 N2 -2.73(18) . . . . ?
C16 S1 C14 C13 174.09(19) . . . . ?
C16 C15 C20 C19 -0.1(4) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C20 C15 C16 S1 -176.58(18) . . . . ?
C20 C15 C16 C17 1.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2216316'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H15 Cl N2 O Pd S)'
_chemical_formula_sum            'C42 H30 Cl2 N4 O2 Pd2 S2'
_chemical_formula_weight         970.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.0960(10)
_cell_length_b                   10.9779(9)
_cell_length_c                   25.673(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3691.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.384
_cell_measurement_theta_min      2.547
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0821 after correction.
The Ratio of minimum to maximum transmission is 0.8330.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58848
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.548
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3120
_reflns_number_total             3428
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2021)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0021(4)
_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   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.108
_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)+(0.0561P)²+44.6402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.62013(4) 0.29187(5) 0.60702(2) 0.0321(3) Uani 1 1 d . . . . .
Cl1 Cl 0.49007(15) 0.14689(19) 0.60508(10) 0.0527(6) Uani 1 1 d . . . . .
S1 S 0.4590(2) 0.6468(2) 0.56840(11) 0.0597(7) Uani 1 1 d . . . . .
O1 O 0.7127(4) 0.1638(4) 0.6330(2) 0.0365(12) Uani 1 1 d . . . . .
N1 N 0.5263(5) 0.4371(6) 0.5965(3) 0.0380(15) Uani 1 1 d . . . . .
N2 N 0.7382(5) 0.4017(6) 0.5927(2) 0.0341(14) Uani 1 1 d . . . . .
C1 C 0.4354(6) 0.4558(7) 0.6243(3) 0.0402(19) Uani 1 1 d . . . . .
C2 C 0.3938(6) 0.3804(10) 0.6625(4) 0.053(2) Uani 1 1 d . . . . .
H2 H 0.426870 0.308878 0.672057 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3029(7) 0.4131(11) 0.6861(5) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.275447 0.363910 0.712036 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2522(9) 0.5189(13) 0.6712(5) 0.080(4) Uani 1 1 d . . . . .
H4 H 0.190140 0.538670 0.686669 0.097 Uiso 1 1 calc R U . . .
C5 C 0.2923(9) 0.5928(11) 0.6348(5) 0.074(3) Uani 1 1 d . . . . .
H5 H 0.257325 0.662652 0.624683 0.089 Uiso 1 1 calc R U . . .
C6 C 0.3863(7) 0.5646(9) 0.6121(4) 0.053(2) Uani 1 1 d . . . . .
C7 C 0.5495(6) 0.5307(7) 0.5680(3) 0.0405(19) Uani 1 1 d . . . . .
C8 C 0.6444(7) 0.5456(7) 0.5376(3) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.6453(8) 0.6321(9) 0.4974(4) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.587880 0.679481 0.490822 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7324(11) 0.6464(11) 0.4677(4) 0.077(4) Uani 1 1 d . . . . .
H10 H 0.733151 0.703716 0.441047 0.093 Uiso 1 1 calc R U . . .
C11 C 0.8178(10) 0.5771(12) 0.4769(4) 0.077(4) Uani 1 1 d . . . . .
H11 H 0.875289 0.585715 0.455945 0.093 Uiso 1 1 calc R U . . .
C12 C 0.8179(7) 0.4947(8) 0.5174(4) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.875886 0.447920 0.523590 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7324(6) 0.4804(7) 0.5494(3) 0.0412(19) Uani 1 1 d . . . . .
C14 C 0.8240(6) 0.3928(7) 0.6182(3) 0.0348(17) Uani 1 1 d . . . . .
H14 H 0.873117 0.451966 0.611439 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8501(5) 0.3020(7) 0.6551(3) 0.0323(16) Uani 1 1 d . . . . .
C16 C 0.9422(6) 0.3187(8) 0.6841(3) 0.0397(18) Uani 1 1 d . . . . .
H16 H 0.977434 0.391756 0.680588 0.048 Uiso 1 1 calc R U . . .
C17 C 0.9806(6) 0.2314(8) 0.7167(3) 0.0426(19) Uani 1 1 d . . . . .
C18 C 0.9256(6) 0.1211(8) 0.7199(3) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.950662 0.059900 0.741470 0.053 Uiso 1 1 calc R U . . .
C19 C 0.8368(6) 0.0996(7) 0.6928(3) 0.0412(19) Uani 1 1 d . . . . .
H19 H 0.803460 0.025305 0.696552 0.049 Uiso 1 1 calc R U . . .
C20 C 0.7958(6) 0.1885(6) 0.6595(3) 0.0312(15) Uani 1 1 d . . . . .
C21 C 1.0789(7) 0.2472(10) 0.7469(4) 0.060(3) Uani 1 1 d . . . . .
H21A H 1.134159 0.210763 0.727879 0.090 Uiso 1 1 calc R U . . .
H21B H 1.072569 0.208349 0.780229 0.090 Uiso 1 1 calc R U . . .
H21C H 1.092301 0.332398 0.751703 0.090 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
Pd1 Cl1 2.332(2) . ?
Pd1 O1 1.973(5) . ?
Pd1 N1 2.031(7) . ?
Pd1 N2 1.995(6) . ?
S1 C6 1.725(11) . ?
S1 C7 1.742(8) . ?
O1 C20 1.312(9) . ?
N1 C1 1.403(11) . ?
N1 C7 1.297(10) . ?
N2 C13 1.410(10) . ?
N2 C14 1.305(10) . ?
C1 C2 1.395(13) . ?
C1 C6 1.392(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.345(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(14) . ?
C7 C8 1.476(13) . ?
C8 C9 1.403(12) . ?
C8 C13 1.390(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.399(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.418(11) . ?
C15 C16 1.428(10) . ?
C15 C20 1.438(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(12) . ?
C17 C18 1.411(12) . ?
C17 C21 1.513(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.403(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 Cl1 88.25(16) . . ?
O1 Pd1 N1 167.5(2) . . ?
O1 Pd1 N2 91.0(2) . . ?
N1 Pd1 Cl1 95.24(19) . . ?
N2 Pd1 Cl1 167.13(19) . . ?
N2 Pd1 N1 88.3(3) . . ?
C6 S1 C7 89.8(4) . . ?
C20 O1 Pd1 122.5(4) . . ?
C1 N1 Pd1 124.1(5) . . ?
C7 N1 Pd1 123.7(6) . . ?
C7 N1 C1 111.7(7) . . ?
C13 N2 Pd1 118.3(5) . . ?
C14 N2 Pd1 122.0(5) . . ?
C14 N2 C13 119.2(7) . . ?
C2 C1 N1 127.1(7) . . ?
C6 C1 N1 113.8(8) . . ?
C6 C1 C2 119.1(8) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(10) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(11) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(10) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(10) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 S1 109.9(7) . . ?
C1 C6 C5 120.2(10) . . ?
C5 C6 S1 129.9(8) . . ?
N1 C7 S1 114.6(7) . . ?
N1 C7 C8 125.7(7) . . ?
C8 C7 S1 119.7(6) . . ?
C9 C8 C7 118.2(9) . . ?
C13 C8 C7 121.6(7) . . ?
C13 C8 C9 120.2(9) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(10) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(10) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(11) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.1(10) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 N2 122.2(7) . . ?
C8 C13 C12 118.5(8) . . ?
C12 C13 N2 119.3(8) . . ?
N2 C14 H14 116.7 . . ?
N2 C14 C15 126.5(7) . . ?
C15 C14 H14 116.7 . . ?
C14 C15 C16 117.4(7) . . ?
C14 C15 C20 122.8(7) . . ?
C16 C15 C20 119.2(7) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.6(8) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 116.7(7) . . ?
C16 C17 C21 123.1(9) . . ?
C18 C17 C21 120.1(8) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 C17 123.2(8) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(8) . . ?
C20 C19 H19 119.6 . . ?
O1 C20 C15 123.3(7) . . ?
O1 C20 C19 119.3(7) . . ?
C19 C20 C15 117.4(7) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C20 C15 -25.7(10) . . . . ?
Pd1 O1 C20 C19 156.3(6) . . . . ?
Pd1 N1 C1 C2 -0.5(12) . . . . ?
Pd1 N1 C1 C6 177.2(6) . . . . ?
Pd1 N1 C7 S1 -176.5(4) . . . . ?
Pd1 N1 C7 C8 2.1(11) . . . . ?
Pd1 N2 C13 C8 43.2(10) . . . . ?
Pd1 N2 C13 C12 -137.4(7) . . . . ?
Pd1 N2 C14 C15 5.6(11) . . . . ?
S1 C7 C8 C9 -20.2(10) . . . . ?
S1 C7 C8 C13 157.0(7) . . . . ?
N1 C1 C2 C3 179.9(9) . . . . ?
N1 C1 C6 S1 -3.4(9) . . . . ?
N1 C1 C6 C5 176.8(8) . . . . ?
N1 C7 C8 C9 161.2(8) . . . . ?
N1 C7 C8 C13 -21.6(13) . . . . ?
N2 C14 C15 C16 -171.2(7) . . . . ?
N2 C14 C15 C20 17.2(12) . . . . ?
C1 N1 C7 S1 -4.3(9) . . . . ?
C1 N1 C7 C8 174.3(7) . . . . ?
C1 C2 C3 C4 1.2(16) . . . . ?
C2 C1 C6 S1 174.5(7) . . . . ?
C2 C1 C6 C5 -5.3(14) . . . . ?
C2 C3 C4 C5 -1.9(19) . . . . ?
C3 C4 C5 C6 -1.1(19) . . . . ?
C4 C5 C6 S1 -175.0(10) . . . . ?
C4 C5 C6 C1 4.7(17) . . . . ?
C6 S1 C7 N1 2.0(7) . . . . ?
C6 S1 C7 C8 -176.7(7) . . . . ?
C6 C1 C2 C3 2.4(14) . . . . ?
C7 S1 C6 C1 0.9(7) . . . . ?
C7 S1 C6 C5 -179.4(10) . . . . ?
C7 N1 C1 C2 -172.7(9) . . . . ?
C7 N1 C1 C6 5.0(10) . . . . ?
C7 C8 C9 C10 -178.8(9) . . . . ?
C7 C8 C13 N2 -3.7(12) . . . . ?
C7 C8 C13 C12 176.9(7) . . . . ?
C8 C9 C10 C11 0.0(17) . . . . ?
C9 C8 C13 N2 173.4(8) . . . . ?
C9 C8 C13 C12 -5.9(12) . . . . ?
C9 C10 C11 C12 -2.0(18) . . . . ?
C10 C11 C12 C13 0.0(16) . . . . ?
C11 C12 C13 N2 -175.4(9) . . . . ?
C11 C12 C13 C8 4.0(13) . . . . ?
C13 N2 C14 C15 -166.1(7) . . . . ?
C13 C8 C9 C10 4.0(14) . . . . ?
C14 N2 C13 C8 -144.7(8) . . . . ?
C14 N2 C13 C12 34.7(11) . . . . ?
C14 C15 C16 C17 -172.9(8) . . . . ?
C14 C15 C20 O1 -6.1(11) . . . . ?
C14 C15 C20 C19 171.9(7) . . . . ?
C15 C16 C17 C18 1.2(12) . . . . ?
C15 C16 C17 C21 179.0(8) . . . . ?
C16 C15 C20 O1 -177.6(7) . . . . ?
C16 C15 C20 C19 0.5(11) . . . . ?
C16 C17 C18 C19 -0.8(13) . . . . ?
C17 C18 C19 C20 0.3(13) . . . . ?
C18 C19 C20 O1 178.0(7) . . . . ?
C18 C19 C20 C15 -0.1(12) . . . . ?
C20 C15 C16 C17 -1.0(12) . . . . ?
C21 C17 C18 C19 -178.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2216317'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H11 Cl F2 N2 O Pd S'
_chemical_formula_sum            'C20 H11 Cl F2 N2 O Pd S'
_chemical_formula_weight         507.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.4974(3)
_cell_length_b                   11.1274(3)
_cell_length_c                   25.9429(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3607.71(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9722
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.305
_cell_measurement_theta_min      2.574
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0698 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.8937.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.28
_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  0.0516
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            153380
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         2.911
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4023
_reflns_number_total             4504
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2021)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00045(9)
_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   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+4.2014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0643
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C18(H18), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.37210(2) 0.69668(2) 0.39232(2) 0.03235(7) Uani 1 1 d . . . . .
Cl1 Cl 0.50943(5) 0.83771(6) 0.39002(3) 0.05354(19) Uani 1 1 d . . . . .
S1 S 0.54401(7) 0.34909(7) 0.43000(3) 0.0562(2) Uani 1 1 d . . . . .
F1 F 0.18468(14) 0.97783(14) 0.30255(7) 0.0536(4) Uani 1 1 d . . . . .
F2 F -0.08874(15) 0.71021(19) 0.25643(8) 0.0707(5) Uani 1 1 d . . . . .
O1 O 0.26884(13) 0.82200(14) 0.36866(7) 0.0382(4) Uani 1 1 d . . . . .
N1 N 0.47099(16) 0.55360(18) 0.40126(8) 0.0364(4) Uani 1 1 d . . . . .
N2 N 0.25126(16) 0.58867(17) 0.41000(8) 0.0347(4) Uani 1 1 d . . . . .
C1 C 0.5622(2) 0.5334(2) 0.37107(10) 0.0403(6) Uani 1 1 d . . . . .
C2 C 0.6002(2) 0.6047(3) 0.33114(11) 0.0497(7) Uani 1 1 d . . . . .
H2 H 0.564733 0.674815 0.321804 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6918(3) 0.5692(4) 0.30558(13) 0.0644(9) Uani 1 1 d . . . . .
H3 H 0.718210 0.616201 0.278789 0.077 Uiso 1 1 calc R U . . .
C4 C 0.7452(3) 0.4645(4) 0.31925(14) 0.0764(11) Uani 1 1 d . . . . .
H4 H 0.808004 0.443968 0.302144 0.092 Uiso 1 1 calc R U . . .
C5 C 0.7075(3) 0.3915(3) 0.35719(14) 0.0700(10) Uani 1 1 d . . . . .
H5 H 0.743041 0.320758 0.365733 0.084 Uiso 1 1 calc R U . . .
C6 C 0.6140(2) 0.4254(3) 0.38300(11) 0.0506(7) Uani 1 1 d . . . . .
C7 C 0.4499(2) 0.4629(2) 0.43186(10) 0.0399(6) Uani 1 1 d . . . . .
C8 C 0.3560(2) 0.4517(2) 0.46481(10) 0.0428(6) Uani 1 1 d . . . . .
C9 C 0.3580(3) 0.3728(3) 0.50674(12) 0.0572(8) Uani 1 1 d . . . . .
H9 H 0.419090 0.327465 0.513102 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2708(3) 0.3614(3) 0.53868(13) 0.0740(11) Uani 1 1 d . . . . .
H10 H 0.272981 0.307519 0.566080 0.089 Uiso 1 1 calc R U . . .
C11 C 0.1806(3) 0.4289(3) 0.53038(13) 0.0716(10) Uani 1 1 d . . . . .
H11 H 0.123149 0.423549 0.553064 0.086 Uiso 1 1 calc R U . . .
C12 C 0.1749(3) 0.5052(3) 0.48823(12) 0.0546(7) Uani 1 1 d . . . . .
H12 H 0.113513 0.550522 0.482497 0.065 Uiso 1 1 calc R U . . .
C13 C 0.2612(2) 0.5140(2) 0.45449(10) 0.0409(6) Uani 1 1 d . . . . .
C14 C 0.1618(2) 0.5896(2) 0.38538(10) 0.0379(5) Uani 1 1 d . . . . .
H14 H 0.112812 0.529288 0.393133 0.045 Uiso 1 1 calc R U . . .
C15 C 0.13153(19) 0.6755(2) 0.34716(10) 0.0355(5) Uani 1 1 d . . . . .
C16 C 0.18520(19) 0.7872(2) 0.34261(9) 0.0341(5) Uani 1 1 d . . . . .
C17 C 0.1374(2) 0.8692(2) 0.30763(10) 0.0392(5) Uani 1 1 d . . . . .
C18 C 0.0484(2) 0.8449(3) 0.27922(11) 0.0468(6) Uani 1 1 d . . . . .
H18 H 0.020865 0.901479 0.256402 0.056 Uiso 1 1 calc R U . . .
C19 C -0.0001(2) 0.7337(3) 0.28518(11) 0.0477(6) Uani 1 1 d . . . . .
C20 C 0.0377(2) 0.6504(3) 0.31825(11) 0.0440(6) Uani 1 1 d . . . . .
H20 H 0.002702 0.577220 0.322078 0.053 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
Pd1 Cl1 2.3264(7) . ?
Pd1 O1 1.9967(16) . ?
Pd1 N1 2.029(2) . ?
Pd1 N2 1.984(2) . ?
S1 C6 1.724(3) . ?
S1 C7 1.729(3) . ?
F1 C17 1.352(3) . ?
F2 C19 1.361(3) . ?
O1 C16 1.303(3) . ?
N1 C1 1.401(3) . ?
N1 C7 1.311(3) . ?
N2 C13 1.427(3) . ?
N2 C14 1.288(3) . ?
C1 C2 1.388(4) . ?
C1 C6 1.400(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(4) . ?
C7 C8 1.458(4) . ?
C8 C9 1.398(4) . ?
C8 C13 1.399(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.428(3) . ?
C15 C16 1.418(3) . ?
C15 C20 1.419(3) . ?
C16 C17 1.419(3) . ?
C17 C18 1.361(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(4) . ?
C19 C20 1.348(4) . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 Cl1 89.87(5) . . ?
O1 Pd1 N1 167.67(8) . . ?
N1 Pd1 Cl1 94.76(6) . . ?
N2 Pd1 Cl1 167.48(6) . . ?
N2 Pd1 O1 90.12(8) . . ?
N2 Pd1 N1 87.82(8) . . ?
C6 S1 C7 90.23(13) . . ?
C16 O1 Pd1 118.05(14) . . ?
C1 N1 Pd1 123.89(17) . . ?
C7 N1 Pd1 123.43(18) . . ?
C7 N1 C1 112.2(2) . . ?
C13 N2 Pd1 118.26(16) . . ?
C14 N2 Pd1 122.80(17) . . ?
C14 N2 C13 118.7(2) . . ?
C2 C1 N1 127.2(2) . . ?
C2 C1 C6 119.8(3) . . ?
C6 C1 N1 113.0(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.3(3) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 S1 110.1(2) . . ?
C5 C6 S1 129.0(3) . . ?
C5 C6 C1 120.8(3) . . ?
N1 C7 S1 114.2(2) . . ?
N1 C7 C8 125.7(2) . . ?
C8 C7 S1 120.10(19) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 C13 118.4(3) . . ?
C13 C8 C7 121.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 N2 121.1(2) . . ?
C12 C13 N2 118.8(3) . . ?
C12 C13 C8 120.1(3) . . ?
N2 C14 H14 117.3 . . ?
N2 C14 C15 125.4(2) . . ?
C15 C14 H14 117.3 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 C20 121.3(2) . . ?
C20 C15 C14 117.0(2) . . ?
O1 C16 C15 126.6(2) . . ?
O1 C16 C17 118.6(2) . . ?
C15 C16 C17 114.7(2) . . ?
F1 C17 C16 117.0(2) . . ?
F1 C17 C18 118.8(2) . . ?
C18 C17 C16 124.2(2) . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.3(3) . . ?
C19 C18 H18 120.9 . . ?
F2 C19 C18 117.8(3) . . ?
C20 C19 F2 120.2(3) . . ?
C20 C19 C18 122.1(2) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.4(3) . . ?
C19 C20 H20 120.3 . . ?

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
Pd1 O1 C16 C15 30.1(3) . . . . ?
Pd1 O1 C16 C17 -153.41(17) . . . . ?
Pd1 N1 C1 C2 0.1(4) . . . . ?
Pd1 N1 C1 C6 -176.92(18) . . . . ?
Pd1 N1 C7 S1 176.90(11) . . . . ?
Pd1 N1 C7 C8 -1.9(3) . . . . ?
Pd1 N2 C13 C8 -43.7(3) . . . . ?
Pd1 N2 C13 C12 135.4(2) . . . . ?
Pd1 N2 C14 C15 -8.1(3) . . . . ?
S1 C7 C8 C9 21.5(3) . . . . ?
S1 C7 C8 C13 -155.6(2) . . . . ?
F1 C17 C18 C19 -179.3(2) . . . . ?
F2 C19 C20 C15 178.7(2) . . . . ?
O1 C16 C17 F1 2.1(3) . . . . ?
O1 C16 C17 C18 -178.3(2) . . . . ?
N1 C1 C2 C3 -179.7(3) . . . . ?
N1 C1 C6 S1 2.4(3) . . . . ?
N1 C1 C6 C5 -179.0(3) . . . . ?
N1 C7 C8 C9 -159.8(3) . . . . ?
N1 C7 C8 C13 23.1(4) . . . . ?
N2 C14 C15 C16 -17.6(4) . . . . ?
N2 C14 C15 C20 169.8(2) . . . . ?
C1 N1 C7 S1 4.2(3) . . . . ?
C1 N1 C7 C8 -174.6(2) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C1 C6 S1 -174.8(2) . . . . ?
C2 C1 C6 C5 3.7(4) . . . . ?
C2 C3 C4 C5 2.0(6) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 S1 176.6(3) . . . . ?
C4 C5 C6 C1 -1.7(5) . . . . ?
C6 S1 C7 N1 -2.4(2) . . . . ?
C6 S1 C7 C8 176.4(2) . . . . ?
C6 C1 C2 C3 -2.9(4) . . . . ?
C7 S1 C6 C1 -0.1(2) . . . . ?
C7 S1 C6 C5 -178.5(3) . . . . ?
C7 N1 C1 C2 172.7(3) . . . . ?
C7 N1 C1 C6 -4.3(3) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C7 C8 C13 N2 2.1(4) . . . . ?
C7 C8 C13 C12 -177.0(2) . . . . ?
C8 C9 C10 C11 -1.0(5) . . . . ?
C9 C8 C13 N2 -175.1(2) . . . . ?
C9 C8 C13 C12 5.8(4) . . . . ?
C9 C10 C11 C12 3.0(6) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C12 C13 N2 176.9(3) . . . . ?
C11 C12 C13 C8 -4.0(4) . . . . ?
C13 N2 C14 C15 166.6(2) . . . . ?
C13 C8 C9 C10 -3.4(4) . . . . ?
C14 N2 C13 C8 141.3(2) . . . . ?
C14 N2 C13 C12 -39.6(3) . . . . ?
C14 C15 C16 O1 4.6(4) . . . . ?
C14 C15 C16 C17 -172.0(2) . . . . ?
C14 C15 C20 C19 173.7(3) . . . . ?
C15 C16 C17 F1 179.0(2) . . . . ?
C15 C16 C17 C18 -1.3(4) . . . . ?
C16 C15 C20 C19 1.1(4) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C17 C18 C19 F2 -179.7(2) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C15 -1.5(4) . . . . ?
C20 C15 C16 O1 176.9(2) . . . . ?
C20 C15 C16 C17 0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2216315'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H15 Cl N2 O2 Pd S'
_chemical_formula_sum            'C21 H15 Cl N2 O2 Pd S'
_chemical_formula_weight         501.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.996(2)
_cell_length_b                   10.9433(15)
_cell_length_c                   26.809(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3812.9(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9647
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.460
_cell_measurement_theta_min      2.549
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0686 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.9161.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            105895
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.594
_diffrn_reflns_theta_min         3.135
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5107
_reflns_number_total             5848
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2021)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.236
_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)+(0.0093P)²+5.9105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C19(H19), C16(H16), C9(H9), C18(H18), C12(H12), C2(H2), C11(H11),
 C10(H10), C5(H5), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.38307(2) 0.29115(2) 0.39868(2) 0.03187(6) Uani 1 1 d . . . . .
Cl1 Cl 0.51148(5) 0.14229(7) 0.39958(4) 0.05029(19) Uani 1 1 d . . . . .
S1 S 0.55382(8) 0.64563(8) 0.42780(4) 0.0631(3) Uani 1 1 d . . . . .
O1 O 0.28380(14) 0.16332(16) 0.37778(8) 0.0369(4) Uani 1 1 d . . . . .
N2 N 0.26777(16) 0.40397(19) 0.41406(8) 0.0327(4) Uani 1 1 d . . . . .
N1 N 0.48121(17) 0.4353(2) 0.40457(9) 0.0398(5) Uani 1 1 d . . . . .
C20 C 0.20170(19) 0.1945(2) 0.35198(10) 0.0336(5) Uani 1 1 d . . . . .
C15 C 0.15056(19) 0.3089(2) 0.35586(10) 0.0344(5) Uani 1 1 d . . . . .
O2 O -0.0616(2) 0.2820(3) 0.26754(11) 0.0814(9) Uani 1 1 d . . . . .
C14 C 0.1796(2) 0.3986(2) 0.39145(10) 0.0354(5) Uani 1 1 d . . . . .
H14 H 0.131411 0.458532 0.399203 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4611(2) 0.5318(2) 0.43155(12) 0.0436(7) Uani 1 1 d . . . . .
C19 C 0.1581(2) 0.1081(3) 0.31922(11) 0.0442(7) Uani 1 1 d . . . . .
H19 H 0.188314 0.031352 0.316444 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0615(2) 0.3328(3) 0.32705(11) 0.0445(7) Uani 1 1 d . . . . .
H16 H 0.028198 0.407560 0.330319 0.053 Uiso 1 1 calc R U . . .
C1 C 0.5711(2) 0.4498(3) 0.37589(13) 0.0457(7) Uani 1 1 d . . . . .
C8 C 0.3705(2) 0.5500(3) 0.46272(11) 0.0444(7) Uani 1 1 d . . . . .
C13 C 0.2781(2) 0.4856(3) 0.45495(11) 0.0407(6) Uani 1 1 d . . . . .
C9 C 0.3720(3) 0.6389(3) 0.50045(13) 0.0589(10) Uani 1 1 d . . . . .
H9 H 0.431003 0.685694 0.505054 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0718(2) 0.1341(3) 0.29112(11) 0.0515(8) Uani 1 1 d . . . . .
H18 H 0.045362 0.075164 0.269678 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6226(3) 0.5598(3) 0.38573(14) 0.0560(9) Uani 1 1 d . . . . .
C12 C 0.1956(3) 0.5016(3) 0.48731(12) 0.0523(8) Uani 1 1 d . . . . .
H12 H 0.136663 0.454109 0.483819 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6093(2) 0.3708(3) 0.34012(15) 0.0572(9) Uani 1 1 d . . . . .
H2 H 0.574129 0.299462 0.332031 0.069 Uiso 1 1 calc R U . . .
C17 C 0.0238(2) 0.2478(4) 0.29451(12) 0.0503(8) Uani 1 1 d . . . . .
C11 C 0.2014(4) 0.5889(4) 0.52487(14) 0.0681(11) Uani 1 1 d . . . . .
H11 H 0.145930 0.600390 0.546296 0.082 Uiso 1 1 calc R U . . .
C10 C 0.2891(4) 0.6583(4) 0.53045(15) 0.0714(12) Uani 1 1 d . . . . .
H10 H 0.291588 0.718710 0.554824 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7158(3) 0.5868(4) 0.36272(18) 0.0765(13) Uani 1 1 d . . . . .
H5 H 0.751065 0.658424 0.370290 0.092 Uiso 1 1 calc R U . . .
C4 C 0.7544(3) 0.5055(5) 0.32862(18) 0.0832(14) Uani 1 1 d . . . . .
H4 H 0.817263 0.521379 0.313370 0.100 Uiso 1 1 calc R U . . .
C3 C 0.7010(3) 0.3999(4) 0.31656(17) 0.0721(11) Uani 1 1 d . . . . .
H3 H 0.727084 0.347771 0.292270 0.086 Uiso 1 1 calc R U . . .
C21 C -0.1059(3) 0.1970(5) 0.23536(15) 0.0908(16) Uani 1 1 d . . . . .
H21A H -0.056727 0.173743 0.210400 0.136 Uiso 1 1 calc R U . . .
H21B H -0.165087 0.232540 0.219561 0.136 Uiso 1 1 calc R U . . .
H21C H -0.126521 0.126113 0.253950 0.136 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
Pd1 Cl1 2.3323(8) . ?
Pd1 O1 1.9837(17) . ?
Pd1 N2 1.985(2) . ?
Pd1 N1 2.034(2) . ?
S1 C7 1.736(3) . ?
S1 C6 1.719(4) . ?
O1 C20 1.317(3) . ?
N2 C14 1.298(3) . ?
N2 C13 1.420(3) . ?
N1 C7 1.307(4) . ?
N1 C1 1.407(4) . ?
C20 C15 1.421(4) . ?
C20 C19 1.409(4) . ?
C15 C14 1.420(4) . ?
C15 C16 1.415(4) . ?
O2 C17 1.377(4) . ?
O2 C21 1.393(5) . ?
C14 H14 0.9300 . ?
C7 C8 1.457(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(4) . ?
C1 C6 1.403(4) . ?
C1 C2 1.383(5) . ?
C8 C13 1.409(4) . ?
C8 C9 1.404(4) . ?
C13 C12 1.390(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.394(5) . ?
C6 C5 1.391(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.390(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.378(6) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.371(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.386(6) . ?
C3 H3 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 Cl1 88.61(6) . . ?
O1 Pd1 N2 90.36(8) . . ?
O1 Pd1 N1 167.51(9) . . ?
N2 Pd1 Cl1 166.54(7) . . ?
N2 Pd1 N1 88.57(9) . . ?
N1 Pd1 Cl1 95.28(7) . . ?
C6 S1 C7 90.41(16) . . ?
C20 O1 Pd1 119.52(16) . . ?
C14 N2 Pd1 122.80(18) . . ?
C14 N2 C13 118.2(2) . . ?
C13 N2 Pd1 118.71(17) . . ?
C7 N1 Pd1 123.0(2) . . ?
C7 N1 C1 112.2(3) . . ?
C1 N1 Pd1 124.4(2) . . ?
O1 C20 C15 124.7(2) . . ?
O1 C20 C19 118.6(3) . . ?
C19 C20 C15 116.7(2) . . ?
C14 C15 C20 122.3(2) . . ?
C16 C15 C20 120.3(3) . . ?
C16 C15 C14 117.1(3) . . ?
C17 O2 C21 118.5(4) . . ?
N2 C14 C15 125.4(2) . . ?
N2 C14 H14 117.3 . . ?
C15 C14 H14 117.3 . . ?
N1 C7 S1 114.1(2) . . ?
N1 C7 C8 126.1(3) . . ?
C8 C7 S1 119.8(2) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.9(3) . . ?
C18 C19 H19 119.1 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C6 C1 N1 113.0(3) . . ?
C2 C1 N1 127.3(3) . . ?
C2 C1 C6 119.7(3) . . ?
C13 C8 C7 122.4(3) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 C13 117.7(3) . . ?
C8 C13 N2 120.6(3) . . ?
C12 C13 N2 119.2(3) . . ?
C12 C13 C8 120.2(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 H9 119.2 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C1 C6 S1 110.1(3) . . ?
C5 C6 S1 128.9(3) . . ?
C5 C6 C1 121.0(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
O2 C17 C18 124.7(3) . . ?
C16 C17 O2 116.1(3) . . ?
C16 C17 C18 119.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 H5 120.8 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.9(4) . . ?
C3 C4 H4 119.6 . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C20 C15 -30.3(3) . . . . ?
Pd1 O1 C20 C19 152.0(2) . . . . ?
Pd1 N2 C14 C15 4.5(4) . . . . ?
Pd1 N2 C13 C8 43.6(3) . . . . ?
Pd1 N2 C13 C12 -136.6(2) . . . . ?
Pd1 N1 C7 S1 -176.69(12) . . . . ?
Pd1 N1 C7 C8 2.9(4) . . . . ?
Pd1 N1 C1 C6 177.3(2) . . . . ?
Pd1 N1 C1 C2 -1.1(4) . . . . ?
S1 C7 C8 C13 157.4(2) . . . . ?
S1 C7 C8 C9 -19.2(4) . . . . ?
S1 C6 C5 C4 -177.5(3) . . . . ?
O1 C20 C15 C14 -4.9(4) . . . . ?
O1 C20 C15 C16 -178.9(2) . . . . ?
O1 C20 C19 C18 179.7(3) . . . . ?
N2 C13 C12 C11 -174.5(3) . . . . ?
N1 C7 C8 C13 -22.2(4) . . . . ?
N1 C7 C8 C9 161.2(3) . . . . ?
N1 C1 C6 S1 -3.4(3) . . . . ?
N1 C1 C6 C5 176.7(3) . . . . ?
N1 C1 C2 C3 -178.5(3) . . . . ?
C20 C15 C14 N2 19.7(4) . . . . ?
C20 C15 C16 C17 -1.0(4) . . . . ?
C20 C19 C18 C17 -0.5(5) . . . . ?
C15 C20 C19 C18 1.8(4) . . . . ?
C15 C16 C17 O2 -178.4(3) . . . . ?
C15 C16 C17 C18 2.4(5) . . . . ?
C14 N2 C13 C8 -142.8(3) . . . . ?
C14 N2 C13 C12 37.0(4) . . . . ?
C14 C15 C16 C17 -175.3(3) . . . . ?
C7 S1 C6 C1 1.0(2) . . . . ?
C7 S1 C6 C5 -179.1(3) . . . . ?
C7 N1 C1 C6 4.8(3) . . . . ?
C7 N1 C1 C2 -173.7(3) . . . . ?
C7 C8 C13 N2 -3.5(4) . . . . ?
C7 C8 C13 C12 176.7(3) . . . . ?
C7 C8 C9 C10 -179.8(3) . . . . ?
C19 C20 C15 C14 172.8(2) . . . . ?
C19 C20 C15 C16 -1.1(4) . . . . ?
C19 C18 C17 O2 179.2(3) . . . . ?
C19 C18 C17 C16 -1.7(5) . . . . ?
C16 C15 C14 N2 -166.1(3) . . . . ?
C1 N1 C7 S1 -4.0(3) . . . . ?
C1 N1 C7 C8 175.6(3) . . . . ?
C1 C6 C5 C4 2.5(6) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C8 C13 C12 C11 5.4(5) . . . . ?
C8 C9 C10 C11 1.0(6) . . . . ?
C13 N2 C14 C15 -168.8(3) . . . . ?
C13 C8 C9 C10 3.5(5) . . . . ?
C13 C12 C11 C10 -0.8(5) . . . . ?
C9 C8 C13 N2 173.2(3) . . . . ?
C9 C8 C13 C12 -6.7(4) . . . . ?
C6 S1 C7 N1 1.8(2) . . . . ?
C6 S1 C7 C8 -177.9(2) . . . . ?
C6 C1 C2 C3 3.2(5) . . . . ?
C6 C5 C4 C3 1.3(7) . . . . ?
C12 C11 C10 C9 -2.5(6) . . . . ?
C2 C1 C6 S1 175.2(3) . . . . ?
C2 C1 C6 C5 -4.7(5) . . . . ?
C5 C4 C3 C2 -2.8(7) . . . . ?
C21 O2 C17 C16 -177.3(3) . . . . ?
C21 O2 C17 C18 1.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
