# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Resorcinoxythiocarbamyl
_database_code_depnum_ccdc_archive 'CCDC 1422037'
_audit_update_record             
;
2015-12-02 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C13 H16 Cl4 N2 O2 Pd S2'
_chemical_formula_moiety         'C13 H16 Cl4 N2 O2 Pd S2'
_chemical_formula_weight         544.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.1528(6)
_cell_length_b                   27.9401(16)
_cell_length_c                   7.5008(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.004(2)
_cell_angle_gamma                90.0000
_cell_volume                     1928.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12958
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.86
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080.00
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_T_max  0.770

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            17464
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4419
_reflns_number_gt                3675
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1032
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4419
_refine_ls_number_parameters     217
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0000P)²+0.6186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.560
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.999 1.007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.16061(3) 0.373577(8) 0.20780(4) 0.01166(10) Uani 1.0 4 d . . .
Cl1 Cl -0.37750(9) 0.40937(3) -0.03192(14) 0.01625(19) Uani 1.0 4 d . . .
Cl2 Cl 0.31188(12) 0.45668(4) 0.11040(17) 0.0318(3) Uani 1.0 4 d . . .
Cl3 Cl 0.48893(11) 0.41139(3) 0.48213(15) 0.0240(3) Uani 1.0 4 d . . .
Cl4 Cl 0.27897(14) 0.35528(4) 0.1710(2) 0.0423(4) Uani 1.0 4 d . . .
S1 S -0.29894(9) 0.30941(3) 0.21743(16) 0.0171(2) Uani 1.0 4 d . . .
S2 S -0.03627(10) 0.43989(3) 0.18719(14) 0.0169(2) Uani 1.0 4 d . . .
O1 O -0.0556(3) 0.26148(9) 0.2779(5) 0.0210(7) Uani 1.0 4 d . . .
O2 O 0.1375(3) 0.41920(9) 0.5632(4) 0.0169(6) Uani 1.0 4 d . . .
N1 N -0.2465(4) 0.21589(10) 0.2273(5) 0.0172(7) Uani 1.0 4 d . . .
N2 N 0.1693(4) 0.49084(10) 0.4631(5) 0.0158(7) Uani 1.0 4 d . . .
C1 C 0.2584(4) 0.34806(14) 0.6876(6) 0.0208(9) Uani 1.0 4 d . . .
C2 C 0.2722(4) 0.29852(14) 0.6933(7) 0.0249(10) Uani 1.0 4 d . . .
C3 C 0.1631(4) 0.27146(13) 0.5534(7) 0.0213(9) Uani 1.0 4 d . . .
C4 C 0.0431(4) 0.29437(12) 0.4156(6) 0.0165(8) Uani 1.0 4 d . . .
C5 C 0.0202(4) 0.34343(12) 0.4033(6) 0.0140(8) Uani 1.0 4 d . . .
C6 C 0.1354(4) 0.36857(12) 0.5427(6) 0.0147(8) Uani 1.0 4 d . . .
C7 C -0.1526(5) 0.17329(13) 0.2582(7) 0.0231(9) Uani 1.0 4 d . . .
C8 C -0.4013(5) 0.20665(13) 0.1689(7) 0.0252(10) Uani 1.0 4 d . . .
C9 C 0.3010(5) 0.49699(14) 0.6484(6) 0.0217(9) Uani 1.0 4 d . . .
C10 C 0.1283(5) 0.53230(13) 0.3313(7) 0.0221(9) Uani 1.0 4 d . . .
C11 C 0.4013(5) 0.40362(13) 0.2242(7) 0.0212(9) Uani 1.0 4 d . . .
C15 C 0.0973(4) 0.44995(12) 0.4144(6) 0.0152(8) Uani 1.0 4 d . . .
C16 C -0.1954(4) 0.25962(12) 0.2457(6) 0.0150(8) Uani 1.0 4 d . . .
H1 H 0.3319 0.3675 0.7814 0.0249 Uiso 1.0 4 calc R . .
H2 H 0.3551 0.2835 0.7915 0.0299 Uiso 1.0 4 calc R . .
H3 H 0.1708 0.2376 0.5524 0.0255 Uiso 1.0 4 calc R . .
H7A H -0.1183 0.1717 0.1542 0.0277 Uiso 1.0 4 calc R . .
H7B H -0.2083 0.1444 0.2542 0.0277 Uiso 1.0 4 calc R . .
H7C H -0.0690 0.1756 0.3865 0.0277 Uiso 1.0 4 calc R . .
H8A H -0.4501 0.2366 0.1727 0.0302 Uiso 1.0 4 calc R . .
H8B H -0.4125 0.1835 0.2597 0.0302 Uiso 1.0 4 calc R . .
H8C H -0.4447 0.1936 0.0350 0.0302 Uiso 1.0 4 calc R . .
H9A H 0.3848 0.5027 0.6187 0.0261 Uiso 1.0 4 calc R . .
H9B H 0.3176 0.4680 0.7284 0.0261 Uiso 1.0 4 calc R . .
H9C H 0.2879 0.5243 0.7211 0.0261 Uiso 1.0 4 calc R . .
H10A H 0.1264 0.5610 0.4053 0.0265 Uiso 1.0 4 calc R . .
H10B H 0.0317 0.5270 0.2246 0.0265 Uiso 1.0 4 calc R . .
H10C H 0.1993 0.5366 0.2759 0.0265 Uiso 1.0 4 calc R . .
H11 H 0.4762 0.3958 0.1749 0.0254 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.3948(8) yes . .
Pd1 S1 2.2973(10) yes . .
Pd1 S2 2.2837(10) yes . .
Pd1 C5 1.989(3) yes . .
Cl2 C11 1.759(4) yes . .
Cl3 C11 1.768(5) yes . .
Cl4 C11 1.763(4) yes . .
S1 C16 1.702(4) yes . .
S2 C15 1.694(4) yes . .
O1 C4 1.428(4) yes . .
O1 C16 1.337(5) yes . .
O2 C6 1.422(5) yes . .
O2 C15 1.329(5) yes . .
N1 C7 1.481(5) yes . .
N1 C8 1.465(6) yes . .
N1 C16 1.311(5) yes . .
N2 C9 1.475(5) yes . .
N2 C10 1.464(5) yes . .
N2 C15 1.322(5) yes . .
C1 C2 1.390(6) yes . .
C1 C6 1.386(5) yes . .
C2 C3 1.385(5) yes . .
C3 C4 1.378(5) yes . .
C4 C5 1.387(5) yes . .
C5 C6 1.386(5) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11 1.000 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 S1 88.23(4) yes . . .
Cl1 Pd1 S2 88.25(3) yes . . .
Cl1 Pd1 C5 179.06(14) yes . . .
S1 Pd1 S2 176.42(4) yes . . .
S1 Pd1 C5 91.86(11) yes . . .
S2 Pd1 C5 91.67(11) yes . . .
Pd1 S1 C16 106.76(15) yes . . .
Pd1 S2 C15 107.28(15) yes . . .
C4 O1 C16 121.5(4) yes . . .
C6 O2 C15 124.5(3) yes . . .
C7 N1 C8 116.3(3) yes . . .
C7 N1 C16 122.2(4) yes . . .
C8 N1 C16 121.4(3) yes . . .
C9 N2 C10 115.5(3) yes . . .
C9 N2 C15 122.4(3) yes . . .
C10 N2 C15 122.0(3) yes . . .
C2 C1 C6 118.8(4) yes . . .
C1 C2 C3 118.8(4) yes . . .
C2 C3 C4 119.0(4) yes . . .
O1 C4 C3 111.8(3) yes . . .
O1 C4 C5 122.8(3) yes . . .
C3 C4 C5 125.4(3) yes . . .
Pd1 C5 C4 123.0(3) yes . . .
Pd1 C5 C6 124.3(3) yes . . .
C4 C5 C6 112.7(3) yes . . .
O2 C6 C1 111.0(3) yes . . .
O2 C6 C5 123.7(3) yes . . .
C1 C6 C5 125.1(4) yes . . .
Cl2 C11 Cl3 110.2(3) yes . . .
Cl2 C11 Cl4 111.5(2) yes . . .
Cl3 C11 Cl4 108.8(3) yes . . .
S2 C15 O2 124.7(3) yes . . .
S2 C15 N2 122.4(3) yes . . .
O2 C15 N2 112.9(3) yes . . .
S1 C16 O1 122.9(3) yes . . .
S1 C16 N1 123.6(3) yes . . .
O1 C16 N1 113.4(4) yes . . .
C2 C1 H1 120.614 no . . .
C6 C1 H1 120.616 no . . .
C1 C2 H2 120.574 no . . .
C3 C2 H2 120.581 no . . .
C2 C3 H3 120.477 no . . .
C4 C3 H3 120.476 no . . .
N1 C7 H7A 109.471 no . . .
N1 C7 H7B 109.465 no . . .
N1 C7 H7C 109.468 no . . .
H7A C7 H7B 109.473 no . . .
H7A C7 H7C 109.475 no . . .
H7B C7 H7C 109.474 no . . .
N1 C8 H8A 109.468 no . . .
N1 C8 H8B 109.473 no . . .
N1 C8 H8C 109.475 no . . .
H8A C8 H8B 109.464 no . . .
H8A C8 H8C 109.471 no . . .
H8B C8 H8C 109.477 no . . .
N2 C9 H9A 109.470 no . . .
N2 C9 H9B 109.475 no . . .
N2 C9 H9C 109.469 no . . .
H9A C9 H9B 109.469 no . . .
H9A C9 H9C 109.467 no . . .
H9B C9 H9C 109.478 no . . .
N2 C10 H10A 109.471 no . . .
N2 C10 H10B 109.471 no . . .
N2 C10 H10C 109.471 no . . .
H10A C10 H10B 109.469 no . . .
H10A C10 H10C 109.469 no . . .
H10B C10 H10C 109.476 no . . .
Cl2 C11 H11 108.763 no . . .
Cl3 C11 H11 108.774 no . . .
Cl4 C11 H11 108.768 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 S1 C16 143.29(6) no . . . .
Cl1 Pd1 S2 C15 145.48(6) no . . . .
S1 Pd1 C5 C4 32.9(4) no . . . .
S1 Pd1 C5 C6 -146.1(4) no . . . .
C5 Pd1 S1 C16 -35.77(14) no . . . .
S2 Pd1 C5 C4 -147.7(4) no . . . .
S2 Pd1 C5 C6 33.2(4) no . . . .
C5 Pd1 S2 C15 -35.46(14) no . . . .
Pd1 S1 C16 O1 6.8(4) no . . . .
Pd1 S1 C16 N1 -169.2(3) no . . . .
Pd1 S2 C15 O2 12.0(4) no . . . .
Pd1 S2 C15 N2 -165.4(3) no . . . .
C4 O1 C16 S1 44.3(5) no . . . .
C4 O1 C16 N1 -139.3(4) no . . . .
C16 O1 C4 C3 125.4(4) no . . . .
C16 O1 C4 C5 -56.9(6) no . . . .
C6 O2 C15 S2 33.4(6) no . . . .
C6 O2 C15 N2 -149.0(4) no . . . .
C15 O2 C6 C1 138.7(4) no . . . .
C15 O2 C6 C5 -45.3(7) no . . . .
C7 N1 C16 S1 -178.3(4) no . . . .
C7 N1 C16 O1 5.3(6) no . . . .
C8 N1 C16 S1 3.6(6) no . . . .
C8 N1 C16 O1 -172.8(4) no . . . .
C9 N2 C15 S2 -169.6(4) no . . . .
C9 N2 C15 O2 12.7(6) no . . . .
C10 N2 C15 S2 6.9(7) no . . . .
C10 N2 C15 O2 -170.8(4) no . . . .
C2 C1 C6 O2 178.1(5) no . . . .
C2 C1 C6 C5 2.1(8) no . . . .
C6 C1 C2 C3 0.4(8) no . . . .
C1 C2 C3 C4 -1.3(8) no . . . .
C2 C3 C4 O1 177.5(5) no . . . .
C2 C3 C4 C5 -0.1(8) no . . . .
O1 C4 C5 Pd1 5.7(7) no . . . .
O1 C4 C5 C6 -175.1(4) no . . . .
C3 C4 C5 Pd1 -176.9(5) no . . . .
C3 C4 C5 C6 2.3(8) no . . . .
Pd1 C5 C6 O2 0.4(7) no . . . .
Pd1 C5 C6 C1 175.9(3) no . . . .
C4 C5 C6 O2 -178.8(4) no . . . .
C4 C5 C6 C1 -3.3(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 O1 3.279(3) no . .
Pd1 O2 3.328(3) no . .
S1 C4 3.175(4) no . .
S1 C8 3.022(4) no . .
S2 C6 3.192(4) no . .
S2 C10 3.017(4) no . .
O1 C7 2.634(5) no . .
O1 C8 3.592(5) no . .
O2 C9 2.644(5) no . .
O2 C10 3.589(5) no . .
N1 C4 3.454(5) no . .
N2 C6 3.510(5) no . .
C1 C4 2.725(5) no . .
C1 C15 3.485(5) no . .
C2 C5 2.854(5) no . .
C3 C6 2.725(5) no . .
C3 C16 3.403(5) no . .
C5 C15 3.070(5) no . .
C5 C16 3.080(5) no . .
Cl1 Cl3 3.3090(15) no . 1_454
Cl1 C11 3.523(6) no . 1_455
Cl3 Cl1 3.3090(15) no . 1_656
Cl3 C8 3.572(4) no . 4_655
Cl3 C9 3.596(5) no . .
Cl4 C1 3.548(5) no . 1_554
O1 C3 3.431(7) no . 4_554
O2 C10 3.398(6) no . 3_566
C1 Cl4 3.548(5) no . 1_556
C2 C8 3.400(7) no . 4_655
C3 O1 3.431(7) no . 4_555
C8 Cl3 3.572(4) no . 4_454
C8 C2 3.400(7) no . 4_454
C9 Cl3 3.596(5) no . .
C10 O2 3.398(6) no . 3_566
C10 C15 3.581(8) no . 3_566
C11 Cl1 3.523(6) no . 1_655
C15 C10 3.581(8) no . 3_566
S1 H8A 2.4840 no . .
S1 H8C 3.5800 no . .
S2 H10B 2.5135 no . .
S2 H10C 3.4815 no . .
O1 H3 2.4431 no . .
O1 H7A 2.6566 no . .
O1 H7B 3.5931 no . .
O1 H7C 2.5558 no . .
O2 H1 2.4350 no . .
O2 H9A 3.3231 no . .
O2 H9B 2.1952 no . .
O2 H9C 3.2918 no . .
C1 H3 3.2533 no . .
C1 H9B 3.3946 no . .
C3 H1 3.2535 no . .
C3 H7C 3.4347 no . .
C4 H2 3.2444 no . .
C4 H7C 3.4846 no . .
C5 H1 3.3048 no . .
C5 H3 3.2998 no . .
C6 H2 3.2538 no . .
C6 H9B 3.3007 no . .
C7 H3 3.5713 no . .
C7 H8A 3.3215 no . .
C7 H8B 2.6591 no . .
C7 H8C 2.7792 no . .
C8 H7A 3.0798 no . .
C8 H7B 2.4933 no . .
C8 H7C 3.1845 no . .
C9 H10A 2.6332 no . .
C9 H10B 3.3068 no . .
C9 H10C 2.7677 no . .
C10 H9A 2.7143 no . .
C10 H9B 3.3100 no . .
C10 H9C 2.6866 no . .
C15 H9A 3.0436 no . .
C15 H9B 2.5197 no . .
C15 H9C 3.0975 no . .
C15 H10A 3.1205 no . .
C15 H10B 2.5110 no . .
C15 H10C 2.9872 no . .
C16 H3 3.5025 no . .
C16 H7A 2.7516 no . .
C16 H7B 3.2248 no . .
C16 H7C 2.6695 no . .
C16 H8A 2.4908 no . .
C16 H8B 3.0954 no . .
C16 H8C 2.9871 no . .
H1 H2 2.3570 no . .
H1 H9B 2.8303 no . .
H2 H3 2.3501 no . .
H3 H7C 2.8135 no . .
H7A H8B 3.4138 no . .
H7A H8C 3.1067 no . .
H7B H8A 3.4320 no . .
H7B H8B 2.3600 no . .
H7B H8C 2.6499 no . .
H7C H8B 3.2109 no . .
H9A H10A 2.9236 no . .
H9A H10C 2.6389 no . .
H9B H10A 3.5245 no . .
H9C H10A 2.4628 no . .
H9C H10B 3.5286 no . .
H9C H10C 3.0885 no . .
Pd1 H7A 3.4325 no . 4_555
Pd1 H7B 3.2663 no . 4_554
Pd1 H7C 3.2335 no . 4_554
Pd1 H9C 3.2666 no . 3_566
Pd1 H10A 3.3214 no . 3_566
Cl1 H1 2.9225 no . 1_454
Cl1 H7B 3.1793 no . 4_554
Cl1 H8B 2.9728 no . 4_554
Cl1 H9B 3.2852 no . 1_454
Cl1 H9C 2.8108 no . 3_566
Cl1 H10C 3.4203 no . 3_565
Cl1 H11 2.5897 no . 1_455
Cl2 H1 3.5729 no . 1_554
Cl2 H9A 3.0994 no . 3_666
Cl2 H9B 2.9076 no . 1_554
Cl2 H9C 3.4001 no . 1_554
Cl2 H10B 3.3585 no . 3_565
Cl2 H10C 3.0059 no . .
Cl3 H1 3.4796 no . .
Cl3 H7B 3.2768 no . 4_655
Cl3 H8B 3.2575 no . 4_655
Cl3 H8C 2.9990 no . 4_655
Cl3 H9A 3.0979 no . .
Cl3 H9A 2.9650 no . 3_666
Cl3 H9B 3.4138 no . .
Cl3 H10C 3.2509 no . 3_666
Cl4 H1 3.2053 no . 1_554
Cl4 H3 2.8113 no . 4_554
Cl4 H7C 3.3774 no . 4_554
Cl4 H8C 3.2738 no . 4_655
S1 H7A 3.0490 no . 4_555
S1 H8B 3.1317 no . 4_554
S1 H8C 3.2945 no . 4_555
S1 H11 3.2443 no . 1_455
S2 H9C 3.0796 no . 3_566
S2 H10A 3.5421 no . 3_566
S2 H10B 3.2431 no . 3_565
S2 H10C 3.2208 no . 3_565
O1 H3 3.3812 no . 4_554
O1 H7C 3.3747 no . 4_554
O2 H10A 2.8417 no . 3_566
O2 H10B 3.1707 no . 3_566
C1 H8B 3.2725 no . 4_655
C2 H3 3.4170 no . 4_555
C2 H8A 3.0499 no . 4_655
C2 H8B 3.0659 no . 4_655
C2 H8C 3.5500 no . 4_655
C4 H3 3.5899 no . 4_554
C4 H7A 3.0439 no . 4_555
C5 H7A 2.8172 no . 4_555
C6 H7A 3.2285 no . 4_555
C6 H10A 3.4592 no . 3_566
C7 H10A 3.4192 no . 2_545
C8 H2 3.5809 no . 1_454
C8 H2 2.9943 no . 4_454
C10 H7B 3.3638 no . 2_555
C11 H1 3.2513 no . 1_554
C11 H8C 3.4900 no . 4_655
C11 H9A 3.2841 no . 3_666
C15 H10A 3.1114 no . 3_566
C15 H10B 3.5303 no . 3_566
C16 H7A 3.4139 no . 4_555
H1 Cl1 2.9225 no . 1_656
H1 Cl2 3.5729 no . 1_556
H1 Cl3 3.4796 no . .
H1 Cl4 3.2053 no . 1_556
H1 C11 3.2513 no . 1_556
H1 H8B 3.0250 no . 4_655
H1 H11 2.7982 no . 1_556
H2 C8 3.5809 no . 1_656
H2 C8 2.9943 no . 4_655
H2 H3 3.2820 no . 4_555
H2 H8A 3.0038 no . 1_656
H2 H8A 2.5513 no . 4_655
H2 H8B 2.6364 no . 4_655
H2 H8C 3.2613 no . 1_656
H2 H8C 3.3980 no . 4_655
H3 Cl4 2.8113 no . 4_555
H3 O1 3.3812 no . 4_555
H3 C2 3.4170 no . 4_554
H3 C4 3.5899 no . 4_555
H3 H2 3.2820 no . 4_554
H7A Pd1 3.4325 no . 4_554
H7A S1 3.0490 no . 4_554
H7A C4 3.0439 no . 4_554
H7A C5 2.8172 no . 4_554
H7A C6 3.2285 no . 4_554
H7A C16 3.4139 no . 4_554
H7A H10A 3.1211 no . 2_545
H7B Pd1 3.2663 no . 4_555
H7B Cl1 3.1793 no . 4_555
H7B Cl3 3.2768 no . 4_454
H7B C10 3.3638 no . 2_545
H7B H10A 2.8960 no . 2_545
H7B H10C 3.0230 no . 2_545
H7C Pd1 3.2335 no . 4_555
H7C Cl4 3.3774 no . 4_555
H7C O1 3.3747 no . 4_555
H8A C2 3.0499 no . 4_454
H8A H2 3.0038 no . 1_454
H8A H2 2.5513 no . 4_454
H8A H8C 3.3258 no . 4_555
H8B Cl1 2.9728 no . 4_555
H8B Cl3 3.2575 no . 4_454
H8B S1 3.1317 no . 4_555
H8B C1 3.2725 no . 4_454
H8B C2 3.0659 no . 4_454
H8B H1 3.0250 no . 4_454
H8B H2 2.6364 no . 4_454
H8C Cl3 2.9990 no . 4_454
H8C Cl4 3.2738 no . 4_454
H8C S1 3.2945 no . 4_554
H8C C2 3.5500 no . 4_454
H8C C11 3.4900 no . 4_454
H8C H2 3.2613 no . 1_454
H8C H2 3.3980 no . 4_454
H8C H8A 3.3258 no . 4_554
H8C H11 3.5142 no . 4_454
H9A Cl2 3.0994 no . 3_666
H9A Cl3 3.0979 no . .
H9A Cl3 2.9650 no . 3_666
H9A C11 3.2841 no . 3_666
H9A H9A 3.4909 no . 3_666
H9A H11 3.2522 no . 3_666
H9B Cl1 3.2852 no . 1_656
H9B Cl2 2.9076 no . 1_556
H9B Cl3 3.4138 no . .
H9C Pd1 3.2666 no . 3_566
H9C Cl1 2.8108 no . 3_566
H9C Cl2 3.4001 no . 1_556
H9C S2 3.0796 no . 3_566
H9C H11 3.1216 no . 3_666
H10A Pd1 3.3214 no . 3_566
H10A S2 3.5421 no . 3_566
H10A O2 2.8417 no . 3_566
H10A C6 3.4592 no . 3_566
H10A C7 3.4192 no . 2_555
H10A C15 3.1114 no . 3_566
H10A H7A 3.1211 no . 2_555
H10A H7B 2.8960 no . 2_555
H10B Cl2 3.3585 no . 3_565
H10B S2 3.2431 no . 3_565
H10B O2 3.1707 no . 3_566
H10B C15 3.5303 no . 3_566
H10B H10B 3.4946 no . 3_565
H10C Cl1 3.4203 no . 3_565
H10C Cl2 3.0059 no . .
H10C Cl3 3.2509 no . 3_666
H10C S2 3.2208 no . 3_565
H10C H7B 3.0230 no . 2_555
H11 Cl1 2.5897 no . 1_655
H11 S1 3.2443 no . 1_655
H11 H1 2.7982 no . 1_554
H11 H8C 3.5142 no . 4_655
H11 H9A 3.2522 no . 3_666
H11 H9C 3.1216 no . 3_666

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        1,3-bis(dimethylthiocarbamoyloxy)benzene
