# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_20VAA042B
_database_code_depnum_ccdc_archive 'CCDC 2333528'
loop_
_audit_author_name
_audit_author_address
'FRANCISCO REIGOSA'
;Universidad de Santiago de Compostela
Spain
;
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C16 H16 Cl N O Pd S'
_chemical_formula_sum            'C16 H16 Cl N O Pd S'
_chemical_formula_weight         412.245
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.1340(2)
_cell_length_b                   11.6466(3)
_cell_length_c                   17.0711(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.9138(10)
_cell_angle_gamma                90
_cell_volume                     1582.37(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      38.568
_cell_measurement_theta_min      2.559
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.8753
_exptl_absorpt_correction_T_min  0.7871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0621 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.8992.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             821.481
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.092
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9955
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63757
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9955
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         38.57
_diffrn_reflns_theta_min         2.44
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                7719
_reflns_number_total             8909
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.7329
_refine_diff_density_min         -1.1601
_refine_diff_density_rms         0.1269
_refine_ls_d_res_high            0.5700
_refine_ls_d_res_low             8.3517
_refine_ls_goodness_of_fit_ref   1.0366
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     193
_refine_ls_number_reflns         8909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.0366
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+0.8244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0547
_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), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pd1 Pd 1.152701(9) 0.150389(7) 0.548342(5) 0.01356(2) Uani 1.000000 .
Cl1 Cl 1.43704(3) 0.12704(3) 0.592685(18) 0.02312(5) Uani 1.000000 .
S1 S 1.15745(3) 0.27680(2) 0.437901(17) 0.01784(5) Uani 1.000000 .
O1 O 1.20366(13) -0.11825(9) 0.81842(6) 0.02645(18) Uani 1.000000 .
N1 N 0.90256(11) 0.15736(8) 0.51120(5) 0.01495(14) Uani 1.000000 .
C1 C 1.09054(13) 0.04880(9) 0.63164(6) 0.01547(16) Uani 1.000000 .
C2 C 1.19079(14) -0.00128(10) 0.69888(7) 0.01815(18) Uani 1.000000 .
H2 H 1.30894(14) 0.01029(10) 0.71019(7) 0.0218(2) Uiso 1.000000 R
C3 C 1.11590(15) -0.06903(10) 0.74982(7) 0.01930(19) Uani 1.000000 .
C4 C 0.94180(15) -0.09043(10) 0.73462(7) 0.01939(19) Uani 1.000000 .
C5 C 0.84294(14) -0.04012(10) 0.66757(6) 0.01754(17) Uani 1.000000 .
H5 H 0.72508(14) -0.05305(10) 0.65581(6) 0.0211(2) Uiso 1.000000 R
C6 C 0.91545(13) 0.02979(9) 0.61689(6) 0.01548(16) Uani 1.000000 .
C7 C 0.81875(13) 0.08855(9) 0.54883(6) 0.01600(16) Uani 1.000000 .
H7 H 0.70089(13) 0.07797(9) 0.53221(6) 0.0192(2) Uiso 1.000000 R
C8 C 0.82786(13) 0.22264(9) 0.44341(6) 0.01592(17) Uani 1.000000 .
C9 C 0.65353(14) 0.22956(11) 0.41505(7) 0.0216(2) Uani 1.000000 .
H9 H 0.57939(14) 0.19157(11) 0.44284(7) 0.0259(2) Uiso 1.000000 R
C10 C 0.58976(16) 0.29203(12) 0.34634(8) 0.0254(2) Uani 1.000000 .
H10 H 0.47161(16) 0.29669(12) 0.32745(8) 0.0304(3) Uiso 1.000000 R
C11 C 0.69647(17) 0.34809(12) 0.30459(8) 0.0268(2) Uani 1.000000 .
H11 H 0.65145(17) 0.38962(12) 0.25711(8) 0.0321(3) Uiso 1.000000 R
C12 C 0.86898(16) 0.34280(11) 0.33290(7) 0.0230(2) Uani 1.000000 .
H12 H 0.94236(16) 0.38075(11) 0.30468(7) 0.0275(3) Uiso 1.000000 R
C13 C 0.93496(13) 0.28185(10) 0.40275(6) 0.01735(17) Uani 1.000000 .
C14 C 1.19791(18) 0.41887(12) 0.48122(9) 0.0278(2) Uani 1.000000 .
H14a H 1.1336(12) 0.4294(4) 0.5233(5) 0.0417(4) Uiso 1.000000 GR
H14b H 1.3181(3) 0.4270(4) 0.5043(7) 0.0417(4) Uiso 1.000000 GR
H14c H 1.1639(15) 0.47698(12) 0.43950(17) 0.0417(4) Uiso 1.000000 GR
C15 C 1.38134(19) -0.10221(13) 0.83764(9) 0.0323(3) Uani 1.000000 .
H15a H 1.4306(3) -0.1315(10) 0.7938(4) 0.0485(4) Uiso 1.000000 GR
H15b H 1.40667(19) -0.02021(17) 0.8453(8) 0.0485(4) Uiso 1.000000 GR
H15c H 1.4288(3) -0.1439(9) 0.8870(4) 0.0485(4) Uiso 1.000000 GR
C16 C 0.8678(2) -0.16499(12) 0.79008(8) 0.0288(3) Uani 1.000000 .
H16a H 0.7451(2) -0.1659(9) 0.7728(5) 0.0433(4) Uiso 1.000000 GR
H16b H 0.9113(12) -0.2433(3) 0.7890(6) 0.0433(4) Uiso 1.000000 GR
H16c H 0.8985(13) -0.1345(6) 0.84465(15) 0.0433(4) Uiso 1.000000 GR


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 2.2963(3) . ?
Pd1 S1 2.3987(3) . ?
Pd1 N1 2.0039(9) . ?
Pd1 C1 1.9936(11) . ?
S1 C13 1.7862(11) . ?
S1 C14 1.8145(14) . ?
O1 C3 1.3654(14) . ?
O1 C15 1.4268(18) . ?
N1 C7 1.3040(14) . ?
N1 C8 1.4129(13) . ?
C1 C2 1.3915(15) . ?
C1 C6 1.4115(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.4031(16) . ?
C3 C4 1.4083(17) . ?
C4 C5 1.3856(16) . ?
C4 C16 1.4995(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.4036(15) . ?
C6 C7 1.4352(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.4029(15) . ?
C8 C13 1.4021(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3867(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3940(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3879(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3962(16) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 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
S1 Pd1 Cl1 98.815(10) . . ?
N1 Pd1 Cl1 175.43(3) . . ?
N1 Pd1 S1 84.63(3) . . ?
C1 Pd1 Cl1 94.65(3) . . ?
C1 Pd1 S1 166.53(3) . . ?
C1 Pd1 N1 81.91(4) . . ?
C13 S1 Pd1 96.01(4) . . ?
C14 S1 Pd1 105.68(5) . . ?
C14 S1 C13 101.12(6) . . ?
C15 O1 C3 117.88(11) . . ?
C7 N1 Pd1 114.78(7) . . ?
C8 N1 Pd1 121.19(7) . . ?
C8 N1 C7 123.64(9) . . ?
C2 C1 Pd1 130.20(8) . . ?
C6 C1 Pd1 111.16(7) . . ?
C6 C1 C2 118.64(10) . . ?
H2 C2 C1 120.28(6) . . ?
C3 C2 C1 119.44(10) . . ?
C3 C2 H2 120.28(6) . . ?
C2 C3 O1 123.42(11) . . ?
C4 C3 O1 114.30(10) . . ?
C4 C3 C2 122.27(10) . . ?
C5 C4 C3 117.87(10) . . ?
C16 C4 C3 120.38(11) . . ?
C16 C4 C5 121.75(11) . . ?
H5 C5 C4 119.72(7) . . ?
C6 C5 C4 120.56(10) . . ?
C6 C5 H5 119.72(6) . . ?
C5 C6 C1 121.19(10) . . ?
C7 C6 C1 115.71(9) . . ?
C7 C6 C5 123.08(10) . . ?
C6 C7 N1 115.91(9) . . ?
H7 C7 N1 122.05(6) . . ?
H7 C7 C6 122.05(6) . . ?
C9 C8 N1 123.14(10) . . ?
C13 C8 N1 117.65(9) . . ?
C13 C8 C9 119.20(10) . . ?
H9 C9 C8 120.10(7) . . ?
C10 C9 C8 119.80(11) . . ?
C10 C9 H9 120.10(7) . . ?
H10 C10 C9 119.52(7) . . ?
C11 C10 C9 120.97(11) . . ?
C11 C10 H10 119.52(7) . . ?
H11 C11 C10 120.24(7) . . ?
C12 C11 C10 119.51(11) . . ?
C12 C11 H11 120.24(7) . . ?
H12 C12 C11 119.91(7) . . ?
C13 C12 C11 120.18(11) . . ?
C13 C12 H12 119.91(7) . . ?
C8 C13 S1 120.49(8) . . ?
C12 C13 S1 119.20(9) . . ?
C12 C13 C8 120.28(10) . . ?
H14a C14 S1 109.5 . . ?
H14b C14 S1 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 S1 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 O1 109.5 . . ?
H15b C15 O1 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 O1 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C4 109.5 . . ?
H16b C16 C4 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C4 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 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 N1 C7 C6 7.52(8) . . . . ?
Pd1 N1 C8 C9 179.69(9) . . . . ?
Pd1 N1 C8 C13 0.38(9) . . . . ?
Pd1 C1 C2 C3 179.03(10) . . . . ?
Pd1 C1 C6 C5 179.46(7) . . . . ?
Pd1 C1 C6 C7 -2.10(8) . . . . ?
S1 C13 C8 N1 -1.58(10) . . . . ?
S1 C13 C8 C9 179.08(9) . . . . ?
S1 C13 C12 C11 -179.85(10) . . . . ?
O1 C3 C2 C1 -177.75(11) . . . . ?
O1 C3 C4 C5 177.79(10) . . . . ?
O1 C3 C4 C16 -1.89(13) . . . . ?
N1 C7 C6 C1 -3.58(11) . . . . ?
N1 C7 C6 C5 174.83(10) . . . . ?
N1 C8 C9 C10 -177.62(12) . . . . ?
N1 C8 C13 C12 176.57(10) . . . . ?
C1 C2 C3 C4 1.28(13) . . . . ?
C1 C6 C5 C4 1.38(13) . . . . ?
C2 C3 C4 C5 -1.33(13) . . . . ?
C2 C3 C4 C16 178.99(12) . . . . ?
C3 C4 C5 C6 -0.01(13) . . . . ?
C4 C5 C6 C7 -176.94(10) . . . . ?
C8 C9 C10 C11 0.20(15) . . . . ?
C8 C13 C12 C11 1.97(14) . . . . ?
C9 C10 C11 C12 -1.02(16) . . . . ?
C10 C11 C12 C13 -0.07(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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2333532'
loop_
_audit_author_name
_audit_author_address
'FRANCISCO REIGOSA'
;Universidad de Santiago de Compostela
Spain
;
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 1 Report O2?_B The disorder in the carbonyl groups impedes the anisotropic optimization.
;
_vrf_PLAT990_shelx               
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: The same situation observed for the carbonyl groups is observed in the perchlorate anion.
;
# Added during the CSD deposition process: Sunday 18 February 2024 01:19 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H66 N2 O14 P4 Pd3 S2 W2, 2(Cl O4)'
_chemical_formula_sum            'C78 H66 Cl2 N2 O22 P4 Pd3 S2 W2'
_chemical_formula_weight         2329.12

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'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8665(13)
_cell_length_b                   12.0797(14)
_cell_length_c                   19.070(2)
_cell_angle_alpha                72.291(7)
_cell_angle_beta                 89.037(7)
_cell_angle_gamma                78.172(7)
_cell_volume                     2331.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1800
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      20.41

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.262
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_T_max  0.7784
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70681
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.810
_diffrn_reflns_theta_max         26.445
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9506
_reflns_number_gt                6803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+47.2075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9506
_refine_ls_number_parameters     550
_refine_ls_number_restraints     439
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.1649
_refine_ls_wR_factor_gt          0.1540
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.37347(4) 0.76615(4) 0.01852(3) 0.02514(15) Uani 1 1 d . . . . .
Pd1 Pd 0.59710(7) 0.54625(7) 0.34831(4) 0.0151(2) Uani 1 1 d . . . . .
Pd2 Pd 0.5000 0.5000 0.5000 0.0156(3) Uani 1 2 d S . P . .
P1 P 0.6465(3) 0.7127(2) 0.26752(16) 0.0176(6) Uani 1 1 d . . . . .
P2 P 0.5509(3) 0.6811(3) 0.11602(16) 0.0222(7) Uani 1 1 d . . . . .
S1 S 0.7930(2) 0.4326(2) 0.37370(15) 0.0193(6) Uani 1 1 d . . . . .
O1_a O 0.138(3) 0.857(5) -0.090(4) 0.063(8) Uani 0.33(6) 1 d D U P A 1
O1'_b O 0.170(3) 0.887(2) -0.1142(16) 0.065(8) Uani 0.67(6) 1 d D U P A 2
O2_a O 0.235(2) 0.5536(14) 0.0963(13) 0.034(4) Uiso 0.48(3) 1 d D U P B 1
O2'_b O 0.1993(17) 0.5777(18) 0.0681(14) 0.033(4) Uiso 0.52(3) 1 d D U P B 2
O4 O 0.5224(10) 0.6043(9) -0.0718(6) 0.048(3) Uani 1 1 d . . . . .
O5 O 0.2357(9) 0.9237(9) 0.1154(7) 0.055(3) Uani 1 1 d . . . . .
O6 O 0.5243(9) 0.9580(8) -0.0705(5) 0.040(2) Uani 1 1 d . . . . .
O7 O 0.4137(7) 0.6440(7) 0.3253(4) 0.0205(17) Uani 1 1 d . . . . .
O8 O 0.3429(7) 0.5949(6) 0.4403(4) 0.0192(16) Uani 1 1 d . . . . .
N1 N 0.5406(8) 0.4092(8) 0.4252(4) 0.0159(19) Uani 1 1 d . . . . .
H1 H 0.4614 0.3950 0.4068 0.019 Uiso 1 1 calc R U . . .
C1 C 0.7580(11) 0.3006(10) 0.4348(6) 0.0243(15) Uani 1 1 d . U . . .
C2 C 0.8524(12) 0.2007(10) 0.4633(6) 0.0278(16) Uani 1 1 d . U . . .
H2 H 0.9377 0.2041 0.4535 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8219(12) 0.0956(10) 0.5062(7) 0.0298(16) Uani 1 1 d . U . . .
H3 H 0.8855 0.0258 0.5253 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6955(12) 0.0944(11) 0.5209(7) 0.0294(16) Uani 1 1 d . U . . .
H4 H 0.6738 0.0231 0.5509 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6013(12) 0.1946(10) 0.4929(6) 0.0264(15) Uani 1 1 d . U . . .
H5 H 0.5160 0.1909 0.5030 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6306(11) 0.3002(10) 0.4503(6) 0.0246(15) Uani 1 1 d . U . . .
C7 C 0.6058(12) 0.8330(11) 0.3081(7) 0.0292(16) Uani 1 1 d . U . . .
C8 C 0.6807(12) 0.8265(11) 0.3675(7) 0.0310(16) Uani 1 1 d . U . . .
H8 H 0.7495 0.7612 0.3858 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6546(12) 0.9171(11) 0.4009(7) 0.0326(16) Uani 1 1 d . U . . .
H9 H 0.7058 0.9138 0.4416 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5553(13) 1.0094(11) 0.3743(7) 0.0341(16) Uani 1 1 d . U . . .
H10 H 0.5400 1.0717 0.3960 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4760(13) 1.0159(11) 0.3169(7) 0.0346(16) Uani 1 1 d . U . . .
H11 H 0.4048 1.0794 0.3007 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5034(12) 0.9267(11) 0.2834(7) 0.0327(16) Uani 1 1 d . U . . .
H12 H 0.4510 0.9302 0.2431 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8047(10) 0.7185(10) 0.2384(6) 0.0257(15) Uani 1 1 d . U . . .
C14 C 0.8465(11) 0.8267(11) 0.2219(6) 0.0275(15) Uani 1 1 d . U . . .
H14 H 0.7946 0.8951 0.2296 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9665(11) 0.8309(11) 0.1940(7) 0.0290(16) Uani 1 1 d . U . . .
H15 H 0.9955 0.9032 0.1820 0.035 Uiso 1 1 calc R U . . .
C16 C 1.0420(11) 0.7320(11) 0.1840(7) 0.0295(16) Uani 1 1 d . U . . .
H16 H 1.1224 0.7366 0.1643 0.035 Uiso 1 1 calc R U . . .
C17 C 1.0021(11) 0.6236(11) 0.2023(7) 0.0287(16) Uani 1 1 d . U . . .
H17 H 1.0560 0.5544 0.1969 0.034 Uiso 1 1 calc R U . . .
C18 C 0.8829(11) 0.6192(11) 0.2283(6) 0.0277(15) Uani 1 1 d . U . . .
H18 H 0.8543 0.5468 0.2394 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5444(10) 0.7640(10) 0.1829(6) 0.020(2) Uani 1 1 d . . . . .
H19A H 0.4566 0.7756 0.1987 0.024 Uiso 1 1 calc R U . . .
H19B H 0.5583 0.8439 0.1552 0.024 Uiso 1 1 calc R U . . .
C20 C 0.7016(9) 0.6931(12) 0.0721(6) 0.081(3) Uani 1 1 d G U . . .
C21 C 0.7533(9) 0.7920(11) 0.0645(7) 0.081(3) Uani 1 1 d G U . . .
H21 H 0.7159 0.8501 0.0870 0.098 Uiso 1 1 calc R U . . .
C22 C 0.8598(10) 0.8059(11) 0.0241(7) 0.084(3) Uani 1 1 d G U . . .
H22 H 0.8951 0.8735 0.0189 0.101 Uiso 1 1 calc R U . . .
C23 C 0.9145(9) 0.7208(13) -0.0088(6) 0.087(3) Uani 1 1 d G U . . .
H23 H 0.9873 0.7303 -0.0365 0.105 Uiso 1 1 calc R U . . .
C24 C 0.8628(10) 0.6219(11) -0.0013(7) 0.087(3) Uani 1 1 d G U . . .
H24 H 0.9002 0.5637 -0.0237 0.105 Uiso 1 1 calc R U . . .
C25 C 0.7564(10) 0.6080(10) 0.0392(7) 0.084(3) Uani 1 1 d G U . . .
H25 H 0.7210 0.5404 0.0444 0.101 Uiso 1 1 calc R U . . .
C26_a C 0.5306(17) 0.5351(11) 0.1793(9) 0.038(2) Uani 0.500(11) 1 d G U P C 1
C27_a C 0.6319(14) 0.4394(14) 0.2033(9) 0.038(2) Uani 0.500(11) 1 d G U P C 1
H27_a H 0.7134 0.4468 0.1863 0.046 Uiso 0.500(11) 1 calc R U P C 1
C28_a C 0.6140(14) 0.3328(11) 0.2522(10) 0.039(2) Uani 0.500(11) 1 d G U P C 1
H28_a H 0.6832 0.2673 0.2686 0.047 Uiso 0.500(11) 1 calc R U P C 1
C29_a C 0.4947(16) 0.3219(10) 0.2770(9) 0.039(2) Uani 0.500(11) 1 d G U P C 1
H29_a H 0.4825 0.2490 0.3104 0.047 Uiso 0.500(11) 1 calc R U P C 1
C30_a C 0.3934(14) 0.4176(13) 0.2530(9) 0.039(2) Uani 0.500(11) 1 d G U P C 1
H30_a H 0.3119 0.4101 0.2699 0.047 Uiso 0.500(11) 1 calc R U P C 1
C31_a C 0.4114(15) 0.5242(11) 0.2041(9) 0.038(2) Uani 0.500(11) 1 d G U P C 1
H31_a H 0.3421 0.5897 0.1877 0.046 Uiso 0.500(11) 1 calc R U P C 1
C26'_b C 0.5898(17) 0.5273(10) 0.1714(9) 0.038(2) Uani 0.500(11) 1 d G U P C 2
C27'_b C 0.7035(15) 0.4489(13) 0.1727(9) 0.038(2) Uani 0.500(11) 1 d G U P C 2
H27'_b H 0.7704 0.4762 0.1446 0.046 Uiso 0.500(11) 1 calc R U P C 2
C28'_b C 0.7194(14) 0.3304(12) 0.2151(9) 0.039(2) Uani 0.500(11) 1 d G U P C 2
H28'_b H 0.7971 0.2767 0.2160 0.046 Uiso 0.500(11) 1 calc R U P C 2
C29'_b C 0.6215(16) 0.2903(9) 0.2562(9) 0.039(2) Uani 0.500(11) 1 d G U P C 2
H29'_b H 0.6323 0.2093 0.2852 0.046 Uiso 0.500(11) 1 calc R U P C 2
C30'_b C 0.5078(15) 0.3688(13) 0.2549(9) 0.039(2) Uani 0.500(11) 1 d G U P C 2
H30'_b H 0.4409 0.3414 0.2830 0.047 Uiso 0.500(11) 1 calc R U P C 2
C31'_b C 0.4920(14) 0.4873(12) 0.2125(9) 0.039(2) Uani 0.500(11) 1 d G U P C 2
H31'_b H 0.4143 0.5409 0.2116 0.046 Uiso 0.500(11) 1 calc R U P C 2
C32 C 0.8757(11) 0.4861(12) 0.4356(7) 0.032(3) Uani 1 1 d . . . . .
H32A H 0.8987 0.5611 0.4077 0.048 Uiso 1 1 calc R U . . .
H32B H 0.9521 0.4269 0.4574 0.048 Uiso 1 1 calc R U . . .
H32C H 0.8207 0.4990 0.4749 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2394(13) 0.8370(14) -0.0622(10) 0.054(4) Uani 1 1 d D . . . .
C34 C 0.2753(12) 0.6358(12) 0.0623(9) 0.041(4) Uani 1 1 d D . . . .
C35 C 0.4687(11) 0.6610(11) -0.0392(7) 0.028(3) Uani 1 1 d . . . . .
C36 C 0.4729(11) 0.8891(11) -0.0375(7) 0.030(3) Uani 1 1 d . . . . .
C37 C 0.2828(12) 0.8674(12) 0.0793(9) 0.040(4) Uani 1 1 d . . . . .
C38 C 0.2004(11) 0.7171(11) 0.3428(7) 0.031(2) Uani 1 1 d . U . . .
H38A H 0.1416 0.6635 0.3492 0.046 Uiso 1 1 calc R U . . .
H38B H 0.2042 0.7589 0.2903 0.046 Uiso 1 1 calc R U . . .
H38C H 0.1716 0.7750 0.3692 0.046 Uiso 1 1 calc R U . . .
C39 C 0.3289(10) 0.6462(10) 0.3731(6) 0.020(2) Uani 1 1 d . U . . .
Cl1 Cl 0.7951(3) 0.6954(3) 0.5945(2) 0.0468(10) Uani 1 1 d D . . . .
O1S O 0.7165(13) 0.7919(10) 0.6079(7) 0.083(4) Uani 1 1 d . . . . .
O2S_a O 0.863(2) 0.755(2) 0.5300(10) 0.054(5) Uiso 0.440(16) 1 d D U P D 1
O2S'_b O 0.847(2) 0.699(2) 0.5213(8) 0.075(4) Uiso 0.560(16) 1 d D U P D 2
O3S O 0.8873(12) 0.6408(12) 0.6493(7) 0.078(3) Uani 1 1 d . U . . .
O4S_a O 0.735(2) 0.5928(18) 0.6295(15) 0.075(4) Uiso 0.440(16) 1 d D U P D 1
O4S'_b O 0.7197(18) 0.6301(18) 0.5631(12) 0.073(4) Uiso 0.560(16) 1 d D U P D 2


_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
W1 C33 1.997(14) . ?
W1 C37 2.035(14) . ?
W1 C36 2.041(15) . ?
W1 C35 2.041(13) . ?
W1 C34 2.043(12) . ?
W1 P2 2.525(3) . ?
Pd1 N1 2.044(8) . ?
Pd1 O7 2.076(7) . ?
Pd1 S1 2.254(3) . ?
Pd1 P1 2.287(3) . ?
Pd1 Pd2 2.9916(9) . ?
Pd2 O8 1.998(7) 2_666 ?
Pd2 O8 1.998(7) . ?
Pd2 N1 2.041(8) 2_666 ?
Pd2 N1 2.042(8) . ?
Pd2 Pd1 2.9916(9) 2_666 ?
P1 C13 1.806(11) . ?
P1 C7 1.821(12) . ?
P1 C19 1.840(11) . ?
P2 C26'_b 1.801(10) . ?
P2 C19 1.839(11) . ?
P2 C20 1.839(8) . ?
P2 C26_a 1.863(11) . ?
S1 C1 1.774(12) . ?
S1 C32 1.833(11) . ?
O1_a C33 1.177(17) . ?
O1'_b C33 1.178(17) . ?
O2_a C34 1.173(14) . ?
O2'_b C34 1.172(14) . ?
O4 C35 1.132(14) . ?
O5 C37 1.153(15) . ?
O6 C36 1.123(15) . ?
O7 C39 1.287(13) . ?
O8 C39 1.239(13) . ?
N1 C6 1.422(14) . ?
N1 H1 1.0000 . ?
C1 C2 1.384(16) . ?
C1 C6 1.412(16) . ?
C2 C3 1.387(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(16) . ?
C5 H5 0.9500 . ?
C7 C8 1.381(17) . ?
C7 C12 1.385(18) . ?
C8 C9 1.404(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.359(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.383(17) . ?
C13 C14 1.416(16) . ?
C14 C15 1.404(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(16) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26_a C27_a 1.3900 . ?
C26_a C31_a 1.3900 . ?
C27_a C28_a 1.3900 . ?
C27_a H27_a 0.9500 . ?
C28_a C29_a 1.3900 . ?
C28_a H28_a 0.9500 . ?
C29_a C30_a 1.3900 . ?
C29_a H29_a 0.9500 . ?
C30_a C31_a 1.3900 . ?
C30_a H30_a 0.9500 . ?
C31_a H31_a 0.9500 . ?
C26'_b C27'_b 1.3900 . ?
C26'_b C31'_b 1.3900 . ?
C27'_b C28'_b 1.3900 . ?
C27'_b H27'_b 0.9500 . ?
C28'_b C29'_b 1.3900 . ?
C28'_b H28'_b 0.9500 . ?
C29'_b C30'_b 1.3900 . ?
C29'_b H29'_b 0.9500 . ?
C30'_b C31'_b 1.3900 . ?
C30'_b H30'_b 0.9500 . ?
C31'_b H31'_b 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C38 C39 1.500(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Cl1 O3S 1.369(13) . ?
Cl1 O1S 1.385(12) . ?
Cl1 O4S'_b 1.491(11) . ?
Cl1 O2S'_b 1.491(11) . ?
Cl1 O4S_a 1.492(11) . ?
Cl1 O2S_a 1.492(11) . ?
O2S'_b O4S'_b 1.81(3) . ?

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
C33 W1 C37 91.6(6) . . ?
C33 W1 C36 88.4(6) . . ?
C37 W1 C36 94.9(5) . . ?
C33 W1 C35 90.4(6) . . ?
C37 W1 C35 177.9(6) . . ?
C36 W1 C35 85.6(5) . . ?
C33 W1 C34 87.7(7) . . ?
C37 W1 C34 91.8(5) . . ?
C36 W1 C34 172.3(5) . . ?
C35 W1 C34 87.8(5) . . ?
C33 W1 P2 177.1(5) . . ?
C37 W1 P2 89.7(4) . . ?
C36 W1 P2 88.9(3) . . ?
C35 W1 P2 88.3(3) . . ?
C34 W1 P2 94.9(4) . . ?
N1 Pd1 O7 92.0(3) . . ?
N1 Pd1 S1 86.0(3) . . ?
O7 Pd1 S1 177.4(2) . . ?
N1 Pd1 P1 174.0(3) . . ?
O7 Pd1 P1 83.8(2) . . ?
S1 Pd1 P1 98.35(10) . . ?
N1 Pd1 Pd2 42.9(2) . . ?
O7 Pd1 Pd2 79.1(2) . . ?
S1 Pd1 Pd2 100.42(8) . . ?
P1 Pd1 Pd2 131.77(8) . . ?
O8 Pd2 O8 180.0 2_666 . ?
O8 Pd2 N1 89.8(3) 2_666 2_666 ?
O8 Pd2 N1 90.2(3) . 2_666 ?
O8 Pd2 N1 90.2(3) 2_666 . ?
O8 Pd2 N1 89.8(3) . . ?
N1 Pd2 N1 180.0 2_666 . ?
O8 Pd2 Pd1 100.1(2) 2_666 . ?
O8 Pd2 Pd1 79.9(2) . . ?
N1 Pd2 Pd1 137.0(2) 2_666 . ?
N1 Pd2 Pd1 43.0(2) . . ?
O8 Pd2 Pd1 79.9(2) 2_666 2_666 ?
O8 Pd2 Pd1 100.1(2) . 2_666 ?
N1 Pd2 Pd1 43.0(2) 2_666 2_666 ?
N1 Pd2 Pd1 137.0(2) . 2_666 ?
Pd1 Pd2 Pd1 180.0 . 2_666 ?
C13 P1 C7 103.8(6) . . ?
C13 P1 C19 106.4(5) . . ?
C7 P1 C19 104.0(5) . . ?
C13 P1 Pd1 122.4(4) . . ?
C7 P1 Pd1 107.9(4) . . ?
C19 P1 Pd1 110.7(4) . . ?
C26'_b P2 C19 104.4(7) . . ?
C26'_b P2 C20 99.2(7) . . ?
C19 P2 C20 104.9(5) . . ?
C19 P2 C26_a 99.3(7) . . ?
C20 P2 C26_a 119.5(7) . . ?
C26'_b P2 W1 123.8(6) . . ?
C19 P2 W1 113.2(4) . . ?
C20 P2 W1 109.2(4) . . ?
C26_a P2 W1 110.4(6) . . ?
C1 S1 C32 102.0(6) . . ?
C1 S1 Pd1 99.7(4) . . ?
C32 S1 Pd1 108.0(4) . . ?
C39 O7 Pd1 125.0(7) . . ?
C39 O8 Pd2 128.9(7) . . ?
C6 N1 Pd2 115.4(7) . . ?
C6 N1 Pd1 116.7(7) . . ?
Pd2 N1 Pd1 94.2(3) . . ?
C6 N1 H1 109.9 . . ?
Pd2 N1 H1 109.9 . . ?
Pd1 N1 H1 109.9 . . ?
C2 C1 C6 121.8(11) . . ?
C2 C1 S1 120.7(9) . . ?
C6 C1 S1 117.5(8) . . ?
C1 C2 C3 119.8(12) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 118.6(11) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 121.6(11) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 120.3(11) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 117.9(11) . . ?
C5 C6 N1 123.5(10) . . ?
C1 C6 N1 118.5(10) . . ?
C8 C7 C12 119.7(11) . . ?
C8 C7 P1 116.9(10) . . ?
C12 C7 P1 123.4(9) . . ?
C7 C8 C9 119.6(12) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 119.4(12) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 122.4(12) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C12 118.0(13) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C7 C12 C11 121.0(12) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C18 C13 C14 119.8(11) . . ?
C18 C13 P1 120.2(9) . . ?
C14 C13 P1 119.9(9) . . ?
C15 C14 C13 118.6(11) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 120.7(11) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.8(11) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.0(12) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C13 121.1(11) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
P2 C19 P1 123.5(6) . . ?
P2 C19 H19A 106.5 . . ?
P1 C19 H19A 106.5 . . ?
P2 C19 H19B 106.5 . . ?
P1 C19 H19B 106.5 . . ?
H19A C19 H19B 106.5 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 P2 120.8(7) . . ?
C25 C20 P2 118.8(7) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C27_a C26_a C31_a 120.0 . . ?
C27_a C26_a P2 121.6(9) . . ?
C31_a C26_a P2 118.4(9) . . ?
C28_a C27_a C26_a 120.0 . . ?
C28_a C27_a H27_a 120.0 . . ?
C26_a C27_a H27_a 120.0 . . ?
C29_a C28_a C27_a 120.0 . . ?
C29_a C28_a H28_a 120.0 . . ?
C27_a C28_a H28_a 120.0 . . ?
C28_a C29_a C30_a 120.0 . . ?
C28_a C29_a H29_a 120.0 . . ?
C30_a C29_a H29_a 120.0 . . ?
C31_a C30_a C29_a 120.0 . . ?
C31_a C30_a H30_a 120.0 . . ?
C29_a C30_a H30_a 120.0 . . ?
C30_a C31_a C26_a 120.0 . . ?
C30_a C31_a H31_a 120.0 . . ?
C26_a C31_a H31_a 120.0 . . ?
C27'_b C26'_b C31'_b 120.0 . . ?
C27'_b C26'_b P2 125.7(9) . . ?
C31'_b C26'_b P2 114.2(9) . . ?
C26'_b C27'_b C28'_b 120.0 . . ?
C26'_b C27'_b H27'_b 120.0 . . ?
C28'_b C27'_b H27'_b 120.0 . . ?
C27'_b C28'_b C29'_b 120.0 . . ?
C27'_b C28'_b H28'_b 120.0 . . ?
C29'_b C28'_b H28'_b 120.0 . . ?
C28'_b C29'_b C30'_b 120.0 . . ?
C28'_b C29'_b H29'_b 120.0 . . ?
C30'_b C29'_b H29'_b 120.0 . . ?
C29'_b C30'_b C31'_b 120.0 . . ?
C29'_b C30'_b H30'_b 120.0 . . ?
C31'_b C30'_b H30'_b 120.0 . . ?
C30'_b C31'_b C26'_b 120.0 . . ?
C30'_b C31'_b H31'_b 120.0 . . ?
C26'_b C31'_b H31'_b 120.0 . . ?
S1 C32 H32A 109.5 . . ?
S1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1_a C33 W1 156(4) . . ?
O1'_b C33 W1 172(2) . . ?
O2'_b C34 W1 160.2(18) . . ?
O2_a C34 W1 168.8(18) . . ?
O4 C35 W1 178.8(12) . . ?
O6 C36 W1 177.4(11) . . ?
O5 C37 W1 177.3(13) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O8 C39 O7 126.6(10) . . ?
O8 C39 C38 117.8(10) . . ?
O7 C39 C38 115.6(10) . . ?
O3S Cl1 O1S 111.5(8) . . ?
O3S Cl1 O4S'_b 123.6(11) . . ?
O1S Cl1 O4S'_b 109.8(11) . . ?
O3S Cl1 O2S'_b 110.3(11) . . ?
O1S Cl1 O2S'_b 123.4(12) . . ?
O4S'_b Cl1 O2S'_b 74.6(14) . . ?
O3S Cl1 O4S_a 85.3(13) . . ?
O1S Cl1 O4S_a 104.8(13) . . ?
O3S Cl1 O2S_a 104.4(11) . . ?
O1S Cl1 O2S_a 101.5(12) . . ?
O4S_a Cl1 O2S_a 146.2(16) . . ?
Cl1 O2S'_b O4S'_b 52.7(7) . . ?
Cl1 O4S'_b O2S'_b 52.7(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O2S_a 0.95 2.36 3.26(3) 156.3 2_766
C8 H8 O2S'_b 0.95 2.63 3.24(2) 122.4 .
C18 H18 S1 0.95 2.66 3.276(12) 123.1 .
C19 H19A O7 0.99 2.55 3.132(13) 117.4 .
C19 H19B O6 0.99 2.44 3.328(14) 148.9 2_675
C32 H32B O2S_a 0.98 2.61 3.54(3) 157.3 2_766
C32 H32B O2S'_b 0.98 2.35 3.31(3) 165.3 2_766
C32 H32C O8 0.98 2.58 3.399(15) 140.7 2_666

_refine_diff_density_max         2.303
_refine_diff_density_min         -2.307
_refine_diff_density_rms         0.221

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.074 0.134 0.251 195 99 ' '
2 -0.074 -0.134 0.749 195 96 ' '
_platon_squeeze_details          ?



_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_20VAA038
_database_code_depnum_ccdc_archive 'CCDC 2333529'
loop_
_audit_author_name
_audit_author_address
'FRANCISCO REIGOSA'
;Universidad de Santiago de Compostela
Spain
;
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         '0.5(C32 H38 N4 O4 Pd4 S4), Cl O4, C H Cl3'
_chemical_formula_sum            'C17 H20 Cl4 N2 O6 Pd2 S2'
_chemical_formula_weight         767.131
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36842 0.69938 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17445 3.99034 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33536 0.55132 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.6987(6)
_cell_length_b                   15.0875(8)
_cell_length_c                   18.3377(9)
_cell_angle_alpha                105.262(3)
_cell_angle_beta                 104.871(3)
_cell_angle_gamma                107.653(4)
_cell_volume                     2769.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5856
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      73.99
_cell_measurement_theta_min      3.40
_exptl_absorpt_coefficient_mu    15.748
_exptl_absorpt_correction_T_max  0.7848
_exptl_absorpt_correction_T_min  0.4670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0904 after correction.
The Ratio of minimum to maximum transmission is 0.5951.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       needle
_exptl_crystal_F_000             1518.474
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.1983
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68334
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9982
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.31
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6205
_reflns_number_total             10523
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.5888
_refine_diff_density_min         -1.8224
_refine_diff_density_rms         0.3095
_refine_ls_d_res_high            0.8200
_refine_ls_d_res_low             13.3549
_refine_ls_extinction_coef       0.00019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.0204
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.2051
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N00M(H00M), N00N(H00N), N00P(H00P), N00T(H00T), C01Q(H2), C01W(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00Y(H00Y), C00Z(H00Z), C014(H014), C017(H017), C019(H019),
 C01A(H01j), C01C(H01l), C01J(H01u), C01K(H01K), C01N(H01N), C01O(H01O),
 C01S(H01y), C01T(H01z), C01U(H01), C01V(H1)
2.c Idealised Me refined as rotating group:
 C018(H01a,H01b,H01c), C01B(H01d,H01e,H01f), C01G(H01m,H01p,H01q), C01H(H01r,
 H01s,H01t), C01L(H01g,H01h,H01i), C01P(H01v,H01w,H01x)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pd01 Pd 0.79510(8) 0.96774(6) 0.44997(5) 0.0361(2) Uani 1.000000 .
Pd02 Pd 0.95061(8) 0.84984(6) 0.42781(5) 0.0362(2) Uani 1.000000 .
Pd03 Pd 0.07366(8) 0.62318(6) 0.11739(5) 0.0401(2) Uani 1.000000 .
Pd04 Pd 0.08944(8) 0.60880(6) -0.04147(5) 0.0408(2) Uani 1.000000 .
S005 S 0.7192(3) 0.9362(2) 0.54615(17) 0.0399(6) Uani 1.000000 .
S006 S 0.8917(3) 0.7533(2) 0.49811(17) 0.0413(6) Uani 1.000000 .
S007 S -0.0975(3) 0.6636(2) 0.11747(17) 0.0444(7) Uani 1.000000 .
Cl00 Cl 0.1421(3) 0.4853(3) 0.37916(19) 0.0515(7) Uani 1.000000 .
Cl1 Cl 0.5769(3) 0.8553(3) 0.1952(2) 0.0605(9) Uani 1.000000 .
S00A S -0.0525(4) 0.6771(3) -0.0781(2) 0.0594(9) Uani 1.000000 .
Cl2 Cl 0.5383(4) 0.3626(3) 0.3843(3) 0.0854(12) Uani 1.000000 .
Cl3 Cl 0.2806(6) 0.2138(3) 0.3175(3) 0.1084(18) Uani 1.000000 .
Cl4 Cl 0.3781(5) 0.3155(5) 0.2197(3) 0.1109(17) Uani 1.000000 .
Cl5 Cl 0.8180(7) 1.2292(5) 0.3009(5) 0.158(3) Uani 1.000000 .
O00G O 0.9945(7) 0.9330(5) 0.3594(4) 0.0370(17) Uani 1.000000 .
O00H O 0.2276(7) 0.5807(6) 0.1287(4) 0.0440(19) Uani 1.000000 .
O00I O 0.8631(7) 1.0150(6) 0.3689(4) 0.0402(18) Uani 1.000000 .
Cl6 Cl 0.6755(8) 1.1847(8) 0.3945(4) 0.186(4) Uani 1.000000 .
O00K O 0.2239(8) 0.5555(6) -0.0006(4) 0.044(2) Uani 1.000000 .
Cl7 Cl 0.5406(8) 1.1196(5) 0.2287(5) 0.214(5) Uani 1.000000 .
N00M N 0.8550(9) 1.1147(7) 0.5188(5) 0.038(2) Uani 1.000000 .
H00M H 0.8430(9) 1.1503(7) 0.4852(5) 0.046(3) Uiso 1.000000 R
N00N N 0.7626(9) 0.8239(7) 0.3810(5) 0.040(2) Uani 1.000000 .
H00N H 0.7411(9) 0.8169(7) 0.3267(5) 0.048(3) Uiso 1.000000 R
O00O O 0.5645(9) 0.9027(8) 0.2724(6) 0.068(3) Uani 1.000000 .
N00P N 0.1630(10) 0.7217(7) 0.0686(6) 0.049(3) Uani 1.000000 .
H00P H 0.2520(10) 0.7421(7) 0.0906(6) 0.059(3) Uiso 1.000000 R
O00R O 0.6559(9) 0.8010(8) 0.2081(5) 0.065(3) Uani 1.000000 .
O00S O 0.1460(9) 0.5032(8) 0.3067(6) 0.072(3) Uani 1.000000 .
N00T N -0.0132(9) 0.5114(8) 0.1500(5) 0.045(2) Uani 1.000000 .
H00T H 0.0486(9) 0.5030(8) 0.1878(5) 0.054(3) Uiso 1.000000 R
C00U C 0.7990(10) 1.1368(8) 0.5780(6) 0.036(2) Uani 1.000000 .
C00V C 0.7200(12) 0.7044(9) 0.4464(7) 0.047(3) Uani 1.000000 .
C00W C 0.6977(10) 1.1735(9) 0.6993(6) 0.042(3) Uani 1.000000 .
H00W H 0.6645(10) 1.1868(9) 0.7413(6) 0.050(3) Uiso 1.000000 R
C00X C 0.9417(11) 0.9916(9) 0.3406(6) 0.040(3) Uani 1.000000 .
C00Y C 0.8100(11) 1.2335(9) 0.6163(7) 0.042(3) Uani 1.000000 .
H00Y H 0.8516(11) 1.2869(9) 0.6015(7) 0.051(3) Uiso 1.000000 R
C00Z C 0.7582(10) 1.2504(9) 0.6771(7) 0.045(3) Uani 1.000000 .
H00Z H 0.7649(10) 1.3160(9) 0.7036(7) 0.054(4) Uiso 1.000000 R
C010 C -0.1128(11) 0.5199(9) 0.1806(7) 0.043(3) Uani 1.000000 .
C011 C 0.2661(11) 0.5558(9) 0.0699(7) 0.042(3) Uani 1.000000 .
O013 O 0.4551(10) 0.7902(8) 0.1364(7) 0.094(4) Uani 1.000000 .
C014 C 0.6380(13) 0.6308(9) 0.4605(8) 0.056(3) Uani 1.000000 .
H014 H 0.6697(13) 0.6085(9) 0.5023(8) 0.068(4) Uiso 1.000000 R
C015 C 0.7339(11) 1.0587(8) 0.5995(7) 0.040(3) Uani 1.000000 .
C016 C 0.6728(11) 0.7379(8) 0.3868(7) 0.042(3) Uani 1.000000 .
C017 C 0.5091(14) 0.5892(10) 0.4137(9) 0.065(4) Uani 1.000000 .
H017 H 0.4510(14) 0.5393(10) 0.4243(9) 0.078(5) Uiso 1.000000 R
C018 C 0.5457(11) 0.8702(9) 0.4983(8) 0.053(3) Uani 1.000000 .
H01a H 0.5132(15) 0.894(5) 0.456(4) 0.079(5) Uiso 1.000000 GR
H01b H 0.5236(12) 0.7983(11) 0.474(5) 0.079(5) Uiso 1.000000 GR
H01c H 0.5065(13) 0.882(6) 0.5391(13) 0.079(5) Uiso 1.000000 GR
C019 C -0.2598(12) 0.4672(10) 0.2461(7) 0.053(3) Uani 1.000000 .
H019 H -0.2920(12) 0.4267(10) 0.2740(7) 0.064(4) Uiso 1.000000 R
C01A C -0.1606(13) 0.4571(11) 0.2194(8) 0.057(4) Uani 1.000000 .
H01j H -0.1270(13) 0.4090(11) 0.2274(8) 0.068(4) Uiso 1.000000 R
C01B C 0.9783(13) 1.0360(10) 0.2818(8) 0.051(3) Uani 1.000000 .
H01d H 1.067(3) 1.045(6) 0.288(4) 0.077(5) Uiso 1.000000 GR
H01e H 0.920(5) 0.991(3) 0.2262(8) 0.077(5) Uiso 1.000000 GR
H01f H 0.971(8) 1.101(3) 0.293(3) 0.077(5) Uiso 1.000000 GR
C01C C -0.3112(13) 0.5349(10) 0.2326(8) 0.058(4) Uani 1.000000 .
H01l H -0.3794(13) 0.5397(10) 0.2503(8) 0.069(4) Uiso 1.000000 R
C01D C -0.1625(11) 0.5874(10) 0.1677(7) 0.045(3) Uani 1.000000 .
O01E O 0.2009(15) 0.4211(12) 0.3883(9) 0.125(6) Uani 1.000000 .
C01F C 0.1322(14) 0.8048(9) 0.0692(8) 0.054(3) Uani 1.000000 .
C01G C -0.0393(12) 0.7862(9) 0.1951(7) 0.051(3) Uani 1.000000 .
H01m H 0.017(7) 0.788(2) 0.2460(16) 0.077(5) Uiso 1.000000 GR
H01p H 0.009(7) 0.8369(11) 0.178(2) 0.077(5) Uiso 1.000000 GR
H01q H -0.1127(13) 0.800(3) 0.204(4) 0.077(5) Uiso 1.000000 GR
C01H C 0.3815(12) 0.5296(11) 0.0929(8) 0.056(3) Uani 1.000000 .
H01r H 0.444(4) 0.579(4) 0.146(3) 0.084(5) Uiso 1.000000 GR
H01s H 0.3539(18) 0.463(3) 0.096(6) 0.084(5) Uiso 1.000000 GR
H01t H 0.421(5) 0.530(7) 0.052(3) 0.084(5) Uiso 1.000000 GR
O01I O 0.6422(13) 0.9336(9) 0.1709(7) 0.102(4) Uani 1.000000 .
C01J C -0.2646(12) 0.5955(10) 0.1936(8) 0.052(3) Uani 1.000000 .
H01u H -0.3002(12) 0.6422(10) 0.1842(8) 0.063(4) Uiso 1.000000 R
C01K C 0.6854(11) 1.0793(10) 0.6612(7) 0.046(3) Uani 1.000000 .
H01K H 0.6436(11) 1.0267(10) 0.6767(7) 0.055(4) Uiso 1.000000 R
C01L C 0.9247(12) 0.6446(9) 0.4630(7) 0.047(3) Uani 1.000000 .
H01g H 0.900(8) 0.622(4) 0.4039(10) 0.071(4) Uiso 1.000000 GR
H01h H 1.0169(18) 0.6613(19) 0.489(4) 0.071(4) Uiso 1.000000 GR
H01i H 0.875(6) 0.591(2) 0.477(5) 0.071(4) Uiso 1.000000 GR
C01M C 0.0211(14) 0.7915(9) 0.0084(7) 0.051(3) Uani 1.000000 .
C01N C 0.5428(11) 0.6955(9) 0.3405(7) 0.047(3) Uani 1.000000 .
H01N H 0.5094(11) 0.7200(9) 0.3008(7) 0.056(4) Uiso 1.000000 R
C01O C 0.4635(14) 0.6188(10) 0.3520(9) 0.059(4) Uani 1.000000 .
H01O H 0.3755(14) 0.5853(10) 0.3170(9) 0.071(4) Uiso 1.000000 R
C01P C -0.0147(19) 0.7271(12) -0.1528(9) 0.082(5) Uani 1.000000 .
H01v H 0.076(3) 0.774(7) -0.130(3) 0.123(8) Uiso 1.000000 GR
H01w H -0.030(11) 0.6721(15) -0.202(3) 0.123(8) Uiso 1.000000 GR
H01x H -0.070(8) 0.762(8) -0.167(5) 0.123(8) Uiso 1.000000 GR
C01Q C 0.3817(17) 0.3269(14) 0.3194(10) 0.088(6) Uani 1.000000 .
H2 H 0.3500(17) 0.3797(14) 0.3394(10) 0.106(7) Uiso 1.000000 R
O01R O 0.2211(16) 0.5741(11) 0.4484(8) 0.138(6) Uani 1.000000 .
C01S C 0.2058(18) 0.8996(10) 0.1305(8) 0.068(4) Uani 1.000000 .
H01y H 0.2871(18) 0.9129(10) 0.1686(8) 0.082(5) Uiso 1.000000 R
C01T C -0.030(2) 0.8650(12) 0.0141(10) 0.087(6) Uani 1.000000 .
H01z H -0.110(2) 0.8532(12) -0.0237(10) 0.104(7) Uiso 1.000000 R
C01U C 0.045(2) 0.9571(13) 0.0788(10) 0.098(7) Uani 1.000000 .
H01 H 0.016(2) 1.0095(13) 0.0834(10) 0.118(8) Uiso 1.000000 R
C01V C 0.158(2) 0.9744(12) 0.1347(10) 0.086(6) Uani 1.000000 .
H1 H 0.205(2) 1.0381(12) 0.1775(10) 0.103(7) Uiso 1.000000 R
C01W C 0.6826(17) 1.1368(12) 0.3012(10) 0.084(5) Uani 1.000000 .
H3 H 0.6936(17) 1.0722(12) 0.2933(10) 0.101(6) Uiso 1.000000 R
O4 O 0.0217(11) 0.4603(14) 0.3833(8) 0.128(6) Uani 1.000000 .


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
Pd01 Pd02 2.9327(11) . ?
Pd01 Pd02 3.1324(12) 2_776 ?
Pd01 S005 2.262(3) . ?
Pd01 O00I 2.042(8) . ?
Pd01 N00M 2.032(9) . ?
Pd01 N00N 2.065(8) . ?
Pd02 S006 2.257(3) . ?
Pd02 O00G 2.044(8) . ?
Pd02 N00M 2.063(9) 2_776 ?
Pd02 N00N 2.014(9) . ?
Pd03 Pd04 2.9215(12) . ?
Pd03 Pd04 3.1385(12) 2_565 ?
Pd03 S007 2.264(3) . ?
Pd03 O00H 2.068(8) . ?
Pd03 N00P 2.084(11) . ?
Pd03 N00T 2.010(11) . ?
Pd04 S00A 2.258(3) . ?
Pd04 O00K 2.041(8) . ?
Pd04 N00P 2.031(9) . ?
Pd04 N00T 2.063(9) 2_565 ?
S005 C015 1.781(11) . ?
S005 C018 1.812(12) . ?
S006 C00V 1.798(13) . ?
S006 C01L 1.792(12) . ?
S007 C01D 1.770(13) . ?
S007 C01G 1.806(11) . ?
Cl00 O00S 1.434(9) . ?
Cl00 O01E 1.367(11) . ?
Cl00 O01R 1.418(13) . ?
Cl00 O4 1.371(11) . ?
Cl1 O00O 1.473(10) . ?
Cl1 O00R 1.426(10) . ?
Cl1 O013 1.401(9) . ?
Cl1 O01I 1.443(12) . ?
S00A C01M 1.787(13) . ?
S00A C01P 1.815(16) . ?
Cl2 C01Q 1.734(18) . ?
Cl3 C01Q 1.743(19) . ?
Cl4 C01Q 1.780(18) . ?
Cl5 C01W 1.767(18) . ?
O00G C00X 1.290(13) . ?
O00H C011 1.283(13) . ?
O00I C00X 1.258(13) . ?
Cl6 C01W 1.707(19) . ?
O00K C011 1.257(13) . ?
Cl7 C01W 1.737(17) . ?
N00M H00M 0.9300 . ?
N00M C00U 1.423(13) . ?
N00N H00N 0.9300 . ?
N00N C016 1.451(15) . ?
N00P H00P 0.9300 . ?
N00P C01F 1.404(16) . ?
N00T H00T 0.9300 . ?
N00T C010 1.440(14) . ?
C00U C00Y 1.393(15) . ?
C00U C015 1.406(16) . ?
C00V C014 1.361(18) . ?
C00V C016 1.381(17) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.382(17) . ?
C00W C01K 1.352(16) . ?
C00X C01B 1.498(16) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.403(16) . ?
C00Z H00Z 0.9500 . ?
C010 C01A 1.400(18) . ?
C010 C01D 1.359(17) . ?
C011 C01H 1.509(17) . ?
C014 H014 0.9500 . ?
C014 C017 1.372(19) . ?
C015 C01K 1.398(15) . ?
C016 C01N 1.380(16) . ?
C017 H017 0.9500 . ?
C017 C01O 1.37(2) . ?
C018 H01a 0.9800 . ?
C018 H01b 0.9800 . ?
C018 H01c 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01A 1.403(17) . ?
C019 C01C 1.377(19) . ?
C01A H01j 0.9500 . ?
C01B H01d 0.9800 . ?
C01B H01e 0.9800 . ?
C01B H01f 0.9800 . ?
C01C H01l 0.9500 . ?
C01C C01J 1.372(19) . ?
C01D C01J 1.421(16) . ?
C01F C01M 1.397(19) . ?
C01F C01S 1.400(18) . ?
C01G H01m 0.9800 . ?
C01G H01p 0.9800 . ?
C01G H01q 0.9800 . ?
C01H H01r 0.9800 . ?
C01H H01s 0.9800 . ?
C01H H01t 0.9800 . ?
C01J H01u 0.9500 . ?
C01K H01K 0.9500 . ?
C01L H01g 0.9800 . ?
C01L H01h 0.9800 . ?
C01L H01i 0.9800 . ?
C01M C01T 1.403(17) . ?
C01N H01N 0.9500 . ?
C01N C01O 1.349(18) . ?
C01O H01O 0.9500 . ?
C01P H01v 0.9800 . ?
C01P H01w 0.9800 . ?
C01P H01x 0.9800 . ?
C01Q H2 1.0000 . ?
C01S H01y 0.9500 . ?
C01S C01V 1.40(2) . ?
C01T H01z 0.9500 . ?
C01T C01U 1.40(2) . ?
C01U H01 0.9500 . ?
C01U C01V 1.34(3) . ?
C01V H1 0.9500 . ?
C01W H3 1.0000 . ?

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
S005 Pd01 Pd02 106.11(8) . . ?
S005 Pd01 Pd02 95.35(8) . 2_776 ?
O00I Pd01 Pd02 80.6(2) . . ?
O00I Pd01 Pd02 80.8(2) . 2_776 ?
O00I Pd01 S005 172.2(2) . . ?
N00M Pd01 Pd02 40.5(3) . 2_776 ?
N00M Pd01 Pd02 128.5(3) . . ?
N00M Pd01 S005 85.7(3) . . ?
N00M Pd01 O00I 87.0(3) . . ?
N00N Pd01 Pd02 131.5(3) . 2_776 ?
N00N Pd01 Pd02 43.4(3) . . ?
N00N Pd01 S005 99.5(3) . . ?
N00N Pd01 O00I 88.1(3) . . ?
N00N Pd01 N00M 171.3(4) . . ?
S006 Pd02 Pd01 105.95(8) . 2_776 ?
S006 Pd02 Pd01 98.85(8) . . ?
O00G Pd02 Pd01 80.23(19) . . ?
O00G Pd02 Pd01 77.0(2) . 2_776 ?
O00G Pd02 S006 177.0(2) . . ?
N00M Pd02 Pd01 131.6(2) 2_776 . ?
N00M Pd02 Pd01 39.7(2) 2_776 2_776 ?
N00M Pd02 S006 94.4(3) 2_776 . ?
N00M Pd02 O00G 88.4(3) 2_776 . ?
N00N Pd02 Pd01 44.7(2) . . ?
N00N Pd02 Pd01 136.6(2) . 2_776 ?
N00N Pd02 S006 86.2(3) . . ?
N00N Pd02 O00G 91.2(4) . . ?
N00N Pd02 N00M 176.2(3) . 2_776 ?
S007 Pd03 Pd04 94.68(8) . 2_565 ?
S007 Pd03 Pd04 104.91(8) . . ?
O00H Pd03 Pd04 81.6(2) . . ?
O00H Pd03 Pd04 83.3(2) . 2_565 ?
O00H Pd03 S007 173.1(2) . . ?
N00P Pd03 Pd04 44.0(3) . . ?
N00P Pd03 Pd04 131.4(3) . 2_565 ?
N00P Pd03 S007 99.7(3) . . ?
N00P Pd03 O00H 86.5(4) . . ?
N00T Pd03 Pd04 127.6(3) . . ?
N00T Pd03 Pd04 40.2(3) . 2_565 ?
N00T Pd03 S007 85.2(3) . . ?
N00T Pd03 O00H 89.0(4) . . ?
N00T Pd03 N00P 171.1(4) . . ?
S00A Pd04 Pd03 97.00(9) . . ?
S00A Pd04 Pd03 104.98(10) . 2_565 ?
O00K Pd04 Pd03 80.3(2) . . ?
O00K Pd04 Pd03 78.3(2) . 2_565 ?
O00K Pd04 S00A 175.9(2) . . ?
N00P Pd04 Pd03 45.5(3) . . ?
N00P Pd04 Pd03 138.0(3) . 2_565 ?
N00P Pd04 S00A 86.0(3) . . ?
N00P Pd04 O00K 89.9(4) . . ?
N00T Pd04 Pd03 131.5(3) 2_565 . ?
N00T Pd04 Pd03 39.0(3) 2_565 2_565 ?
N00T Pd04 S00A 95.7(3) 2_565 . ?
N00T Pd04 O00K 88.3(3) 2_565 . ?
N00T Pd04 N00P 176.9(4) 2_565 . ?
C015 S005 Pd01 98.9(4) . . ?
C018 S005 Pd01 107.6(5) . . ?
C018 S005 C015 101.2(5) . . ?
C00V S006 Pd02 98.2(4) . . ?
C01L S006 Pd02 107.1(4) . . ?
C01L S006 C00V 101.4(6) . . ?
C01D S007 Pd03 98.5(4) . . ?
C01G S007 Pd03 108.1(4) . . ?
C01G S007 C01D 100.2(6) . . ?
O01E Cl00 O00S 108.3(8) . . ?
O01R Cl00 O00S 110.1(8) . . ?
O01R Cl00 O01E 103.6(11) . . ?
O4 Cl00 O00S 112.9(7) . . ?
O4 Cl00 O01E 116.7(10) . . ?
O4 Cl00 O01R 104.7(10) . . ?
O00R Cl1 O00O 109.1(6) . . ?
O013 Cl1 O00O 110.2(7) . . ?
O013 Cl1 O00R 109.7(7) . . ?
O01I Cl1 O00O 108.1(7) . . ?
O01I Cl1 O00R 107.5(8) . . ?
O01I Cl1 O013 112.1(8) . . ?
C01M S00A Pd04 98.3(5) . . ?
C01P S00A Pd04 107.1(6) . . ?
C01P S00A C01M 98.7(7) . . ?
C00X O00G Pd02 126.6(7) . . ?
C011 O00H Pd03 122.7(7) . . ?
C00X O00I Pd01 127.2(8) . . ?
C011 O00K Pd04 126.2(7) . . ?
Pd02 N00M Pd01 99.8(4) 2_776 . ?
H00M N00M Pd01 109.5(3) . . ?
H00M N00M Pd02 109.5(3) . 2_776 ?
C00U N00M Pd01 116.6(7) . . ?
C00U N00M Pd02 111.6(7) . 2_776 ?
C00U N00M H00M 109.5(6) . . ?
Pd02 N00N Pd01 91.9(4) . . ?
H00N N00N Pd01 108.9(3) . . ?
H00N N00N Pd02 108.9(3) . . ?
C016 N00N Pd01 120.9(7) . . ?
C016 N00N Pd02 116.1(7) . . ?
C016 N00N H00N 108.9(6) . . ?
Pd04 N00P Pd03 90.5(4) . . ?
H00P N00P Pd03 110.0(3) . . ?
H00P N00P Pd04 110.0(3) . . ?
C01F N00P Pd03 119.7(8) . . ?
C01F N00P Pd04 115.3(8) . . ?
C01F N00P H00P 110.0(8) . . ?
Pd04 N00T Pd03 100.8(4) 2_565 . ?
H00T N00T Pd03 109.4(3) . . ?
H00T N00T Pd04 109.4(3) . 2_565 ?
C010 N00T Pd03 116.7(8) . . ?
C010 N00T Pd04 110.6(7) . 2_565 ?
C010 N00T H00T 109.4(6) . . ?
C00Y C00U N00M 121.8(11) . . ?
C015 C00U N00M 118.5(9) . . ?
C015 C00U C00Y 119.7(10) . . ?
C014 C00V S006 121.7(11) . . ?
C016 C00V S006 118.2(10) . . ?
C016 C00V C014 120.0(12) . . ?
C00Z C00W H00W 119.9(7) . . ?
C01K C00W H00W 119.9(7) . . ?
C01K C00W C00Z 120.2(10) . . ?
O00I C00X O00G 124.8(11) . . ?
C01B C00X O00G 117.4(10) . . ?
C01B C00X O00I 117.8(11) . . ?
H00Y C00Y C00U 120.8(7) . . ?
C00Z C00Y C00U 118.4(12) . . ?
C00Z C00Y H00Y 120.8(7) . . ?
C00Y C00Z C00W 121.3(11) . . ?
H00Z C00Z C00W 119.3(7) . . ?
H00Z C00Z C00Y 119.3(7) . . ?
C01A C010 N00T 120.5(11) . . ?
C01D C010 N00T 118.4(11) . . ?
C01D C010 C01A 121.0(11) . . ?
O00K C011 O00H 128.4(11) . . ?
C01H C011 O00H 113.2(10) . . ?
C01H C011 O00K 118.3(10) . . ?
H014 C014 C00V 120.4(8) . . ?
C017 C014 C00V 119.2(14) . . ?
C017 C014 H014 120.4(9) . . ?
C00U C015 S005 117.4(8) . . ?
C01K C015 S005 122.8(10) . . ?
C01K C015 C00U 119.8(10) . . ?
C00V C016 N00N 117.2(11) . . ?
C01N C016 N00N 122.5(11) . . ?
C01N C016 C00V 120.0(12) . . ?
H017 C017 C014 119.6(9) . . ?
C01O C017 C014 120.7(14) . . ?
C01O C017 H017 119.6(8) . . ?
H01a C018 S005 109.5 . . ?
H01b C018 S005 109.5 . . ?
H01b C018 H01a 109.5 . . ?
H01c C018 S005 109.5 . . ?
H01c C018 H01a 109.5 . . ?
H01c C018 H01b 109.5 . . ?
C01A C019 H019 119.4(9) . . ?
C01C C019 H019 119.4(8) . . ?
C01C C019 C01A 121.2(13) . . ?
C019 C01A C010 118.0(13) . . ?
H01j C01A C010 121.0(7) . . ?
H01j C01A C019 121.0(9) . . ?
H01d C01B C00X 109.5 . . ?
H01e C01B C00X 109.5 . . ?
H01e C01B H01d 109.5 . . ?
H01f C01B C00X 109.5 . . ?
H01f C01B H01d 109.5 . . ?
H01f C01B H01e 109.5 . . ?
H01l C01C C019 119.8(8) . . ?
C01J C01C C019 120.4(12) . . ?
C01J C01C H01l 119.8(8) . . ?
C010 C01D S007 118.3(9) . . ?
C01J C01D S007 121.3(10) . . ?
C01J C01D C010 120.4(12) . . ?
C01M C01F N00P 118.8(12) . . ?
C01S C01F N00P 122.3(13) . . ?
C01S C01F C01M 118.9(12) . . ?
H01m C01G S007 109.5 . . ?
H01p C01G S007 109.5 . . ?
H01p C01G H01m 109.5 . . ?
H01q C01G S007 109.5 . . ?
H01q C01G H01m 109.5 . . ?
H01q C01G H01p 109.5 . . ?
H01r C01H C011 109.5 . . ?
H01s C01H C011 109.5 . . ?
H01s C01H H01r 109.5 . . ?
H01t C01H C011 109.5 . . ?
H01t C01H H01r 109.5 . . ?
H01t C01H H01s 109.5 . . ?
C01D C01J C01C 119.0(12) . . ?
H01u C01J C01C 120.5(8) . . ?
H01u C01J C01D 120.5(8) . . ?
C015 C01K C00W 120.6(12) . . ?
H01K C01K C00W 119.7(7) . . ?
H01K C01K C015 119.7(7) . . ?
H01g C01L S006 109.5 . . ?
H01h C01L S006 109.5 . . ?
H01h C01L H01g 109.5 . . ?
H01i C01L S006 109.5 . . ?
H01i C01L H01g 109.5 . . ?
H01i C01L H01h 109.5 . . ?
C01F C01M S00A 117.1(9) . . ?
C01T C01M S00A 121.2(12) . . ?
C01T C01M C01F 121.7(13) . . ?
H01N C01N C016 120.3(8) . . ?
C01O C01N C016 119.4(13) . . ?
C01O C01N H01N 120.3(8) . . ?
C01N C01O C017 120.4(13) . . ?
H01O C01O C017 119.8(8) . . ?
H01O C01O C01N 119.8(8) . . ?
H01v C01P S00A 109.5 . . ?
H01w C01P S00A 109.5 . . ?
H01w C01P H01v 109.5 . . ?
H01x C01P S00A 109.5 . . ?
H01x C01P H01v 109.5 . . ?
H01x C01P H01w 109.5 . . ?
Cl3 C01Q Cl2 110.7(12) . . ?
Cl4 C01Q Cl2 110.1(10) . . ?
Cl4 C01Q Cl3 109.9(9) . . ?
H2 C01Q Cl2 108.7(6) . . ?
H2 C01Q Cl3 108.7(6) . . ?
H2 C01Q Cl4 108.7(7) . . ?
H01y C01S C01F 120.5(9) . . ?
C01V C01S C01F 119.0(16) . . ?
C01V C01S H01y 120.5(11) . . ?
H01z C01T C01M 121.9(10) . . ?
C01U C01T C01M 116.3(17) . . ?
C01U C01T H01z 121.9(10) . . ?
H01 C01U C01T 118.6(10) . . ?
C01V C01U C01T 122.9(16) . . ?
C01V C01U H01 118.6(10) . . ?
C01U C01V C01S 120.6(16) . . ?
H1 C01V C01S 119.7(11) . . ?
H1 C01V C01U 119.7(10) . . ?
Cl6 C01W Cl5 104.8(10) . . ?
Cl7 C01W Cl5 111.6(10) . . ?
Cl7 C01W Cl6 107.6(12) . . ?
H3 C01W Cl5 110.9(7) . . ?
H3 C01W Cl6 110.9(6) . . ?
H3 C01W Cl7 110.9(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
Pd01 O00I C00X O00G -0.7(9) . . . . ?
Pd01 O00I C00X C01B -179.8(9) . . . . ?
Pd01 N00M C00U C00Y -165.8(7) . . . . ?
Pd01 N00M C00U C015 15.9(9) . . . . ?
Pd01 N00N C016 C00V -86.9(8) . . . . ?
Pd01 N00N C016 C01N 87.4(9) . . . . ?
Pd02 O00G C00X O00I 7.9(8) . . . . ?
Pd02 O00G C00X C01B -173.0(9) . . . . ?
Pd02 N00M C00U C00Y 80.5(8) 2_776 . . . ?
Pd02 N00M C00U C015 -97.8(8) 2_776 . . . ?
Pd02 N00N C016 C00V 22.7(8) . . . . ?
Pd02 N00N C016 C01N -163.0(8) . . . . ?
Pd03 O00H C011 O00K 2.5(9) . . . . ?
Pd03 O00H C011 C01H 178.9(9) . . . . ?
Pd03 N00P C01F C01M -81.8(10) . . . . ?
Pd03 N00P C01F C01S 95.4(10) . . . . ?
Pd03 N00T C010 C01A -167.3(8) . . . . ?
Pd03 N00T C010 C01D 15.3(9) . . . . ?
Pd04 O00K C011 O00H 6.7(10) . . . . ?
Pd04 O00K C011 C01H -169.6(10) . . . . ?
Pd04 N00P C01F C01M 24.4(10) . . . . ?
Pd04 N00P C01F C01S -158.4(9) . . . . ?
Pd04 N00T C010 C01A 78.3(9) 2_565 . . . ?
Pd04 N00T C010 C01D -99.1(8) 2_565 . . . ?
S005 C015 C00U N00M -3.4(10) . . . . ?
S005 C015 C00U C00Y 178.2(8) . . . . ?
S005 C015 C01K C00W -179.2(9) . . . . ?
S006 C00V C014 C017 -173.5(11) . . . . ?
S006 C00V C016 N00N -11.6(9) . . . . ?
S006 C00V C016 C01N 173.9(8) . . . . ?
S007 C01D C010 N00T -2.2(10) . . . . ?
S007 C01D C010 C01A -179.5(9) . . . . ?
S007 C01D C01J C01C -179.8(10) . . . . ?
S00A C01M C01F N00P -14.1(12) . . . . ?
S00A C01M C01F C01S 168.6(10) . . . . ?
S00A C01M C01T C01U -171.4(14) . . . . ?
N00M C00U C00Y C00Z -176.6(10) . . . . ?
N00M C00U C015 C01K 175.7(10) . . . . ?
N00N C016 C00V C014 173.2(10) . . . . ?
N00N C016 C01N C01O -176.5(11) . . . . ?
N00P C01F C01M C01T 166.8(13) . . . . ?
N00P C01F C01S C01V -169.4(14) . . . . ?
N00T C010 C01A C019 -178.5(11) . . . . ?
N00T C010 C01D C01J 177.3(10) . . . . ?
C00U C00Y C00Z C00W 0.1(12) . . . . ?
C00U C015 C01K C00W 1.7(13) . . . . ?
C00V C014 C017 C01O 1.9(15) . . . . ?
C00V C016 C01N C01O -2.4(13) . . . . ?
C010 C01A C019 C01C 1.8(14) . . . . ?
C010 C01D C01J C01C 0.7(14) . . . . ?
C014 C017 C01O C01N -5.6(17) . . . . ?
C016 C01N C01O C017 5.8(14) . . . . ?
C019 C01C C01J C01D -0.1(15) . . . . ?
C01F C01M C01T C01U 7.6(16) . . . . ?
C01F C01S C01V C01U -2.8(18) . . . . ?
C01M C01T C01U C01V -2.4(19) . . . . ?
C01S C01V C01U C01T 0(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 364.7 121.9 '2 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_mo_21VAA018_0m
_database_code_depnum_ccdc_archive 'CCDC 2333531'
loop_
_audit_author_name
_audit_author_address
'FRANCISCO REIGOSA'
;Universidad de Santiago de Compostela
Spain
;
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C21 H24 Cl3 N3 Pd3 S3, 2(C2 H6 O S)'
_chemical_formula_sum            'C25 H36 Cl3 N3 O2 Pd3 S5'
_chemical_formula_weight         996.518
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.6057(5)
_cell_length_b                   19.0596(10)
_cell_length_c                   19.8471(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.4728(17)
_cell_angle_gamma                90
_cell_volume                     3632.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.363
_cell_measurement_theta_min      2.380
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0725 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.9151.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1961.078
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.9971
_diffrn_reflns_Laue_measured_fraction_max 0.9973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86053
_diffrn_reflns_point_group_measured_fraction_full 0.9971
_diffrn_reflns_point_group_measured_fraction_max 0.9973
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.37
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -10
_reflns_number_gt                8298
_reflns_number_total             9079
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.1640
_refine_diff_density_min         -2.8309
_refine_diff_density_rms         0.1494
_refine_ls_d_res_high            0.7477
_refine_ls_d_res_low             8.5903
_refine_ls_goodness_of_fit_ref   1.0503
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    74
_refine_ls_number_parameters     459
_refine_ls_number_reflns         9079
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.0488
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+20.1843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0764
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C25 \\sim C7a-C8a
 with sigma of 0.04
 O4-C24 \\sim O4a-C7a
 with sigma of 0.04
 S5-C24 \\sim S3a-C7a
 with sigma of 0.02
 S4-O5 \\sim S1a-O5a
 with sigma of 0.02
 S4-C22 \\sim S1a-C9a
 with sigma of 0.02
 S4-C23 \\sim S1a-C10a
 with sigma of 0.02
 S5-O4 \\sim S3a-O4a
 with sigma of 0.02
 S5-C25 \\sim S3a-C8a
 with sigma of 0.02
 O4-C25 \\sim O4a-C8a
 with sigma of 0.04
 O5-C22 \\sim O5a-C9a
 with sigma of 0.04
 O5-C23 \\sim O5a-C10a
 with sigma of 0.04
 C22-C23 \\sim C9a-C10a
 with sigma of 0.04
3. Others
 Sof(S1a)=Sof(O5a)=Sof(C9a)=Sof(Hl)=Sof(Hm)=Sof(Hn)=Sof(C10a)=Sof(Ho)=Sof(Hp)=
 Sof(Hq)=1-FVAR(1)
 Sof(S4)=Sof(O5)=Sof(C22)=Sof(Hf)=Sof(Hg)=Sof(Hh)=Sof(C23)=Sof(Hi)=Sof(Hj)=
 Sof(Hk)=FVAR(1)
 Sof(S3a)=Sof(O4a)=Sof(C7a)=Sof(Hr)=Sof(Hs)=Sof(Ht)=Sof(C8a)=Sof(Hu)=Sof(Hv)=
 Sof(Hw)=1-FVAR(2)
 Sof(S5)=Sof(O4)=Sof(C24)=Sof(H)=Sof(Ha)=Sof(Hb)=Sof(C25)=Sof(Hc)=Sof(Hd)=
 Sof(He)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 N9(H9), N10(H10)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10a), C11(H11), C20(H20), C12(H12), C13(H13), C4(H4), C17(H17), C19(H19),
  C5(H5), C3(H3), C6(H6), C18(H18)
4.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C15(H15a,H15b,H15c), C1(H1a,H1b,H1c), C24(H,Ha,Hb), C25(Hc,
 Hd,He), C22(Hf,Hg,Hh), C23(Hi,Hj,Hk), C9a(Hl,Hm,Hn), C10a(Ho,Hp,Hq), C7a(Hr,Hs,
 Ht), C8a(Hu,Hv,Hw)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pd1 Pd -0.01775(2) 0.572944(13) 0.146091(12) 0.01159(6) Uani 1.000000 . . .
Pd2 Pd -0.02224(2) 0.705958(13) 0.236111(12) 0.01329(6) Uani 1.000000 . . .
S3 S -0.12337(8) 0.44903(4) 0.30256(4) 0.01529(15) Uani 1.000000 . . .
S1 S -0.11254(9) 0.63247(5) 0.05643(4) 0.01816(17) Uani 1.000000 . . .
Cl1 Cl -0.17449(9) 0.48141(5) 0.12857(4) 0.02191(17) Uani 1.000000 . . .
Cl2 Cl -0.17144(10) 0.76714(5) 0.16282(5) 0.0265(2) Uani 1.000000 . . .
S2 S -0.12911(9) 0.75410(5) 0.32676(5) 0.02187(18) Uani 1.000000 . . .
N8 N 0.0954(3) 0.66151(15) 0.16070(14) 0.0135(5) Uani 1.000000 . . .
N9 N 0.0912(3) 0.65097(14) 0.30552(14) 0.0126(5) Uani 1.000000 . . .
H9 H 0.1796(3) 0.64271(14) 0.28919(14) 0.0151(6) Uiso 1.000000 R . .
N10 N 0.0889(3) 0.52377(14) 0.22654(13) 0.0125(5) Uani 1.000000 . . .
H10 H 0.1782(3) 0.54248(14) 0.23010(13) 0.0150(6) Uiso 1.000000 R . .
C9 C 0.0051(4) 0.73438(18) 0.38736(17) 0.0177(7) Uani 1.000000 . . .
C10 C 0.0098(4) 0.7661(2) 0.45060(18) 0.0220(7) Uani 1.000000 . . .
H10a H -0.0589(4) 0.7994(2) 0.46251(18) 0.0264(9) Uiso 1.000000 R . .
C21 C 0.0997(3) 0.44894(17) 0.22169(16) 0.0142(6) Uani 1.000000 . . .
C11 C 0.1167(4) 0.7482(2) 0.49610(19) 0.0246(8) Uani 1.000000 . . .
H11 H 0.1204(4) 0.7689(2) 0.53964(19) 0.0295(9) Uiso 1.000000 R . .
C20 C 0.2047(4) 0.41703(19) 0.18529(18) 0.0201(7) Uani 1.000000 . . .
H20 H 0.2728(4) 0.44506(19) 0.16418(18) 0.0241(8) Uiso 1.000000 R . .
C16 C 0.0034(3) 0.40641(17) 0.25302(17) 0.0156(6) Uani 1.000000 . . .
C12 C 0.2182(4) 0.7000(2) 0.47792(18) 0.0232(7) Uani 1.000000 . . .
H12 H 0.2919(4) 0.6885(2) 0.50880(18) 0.0279(9) Uiso 1.000000 R . .
C7 C 0.1146(3) 0.70297(18) 0.10234(17) 0.0170(6) Uani 1.000000 . . .
C8 C -0.1061(6) 0.8481(2) 0.3170(2) 0.0392(12) Uani 1.000000 . . .
H8a H -0.0110(13) 0.8578(3) 0.3030(17) 0.0588(17) Uiso 1.000000 GR . .
H8b H -0.173(3) 0.8657(4) 0.2827(13) 0.0588(17) Uiso 1.000000 GR . .
H8c H -0.123(4) 0.8715(3) 0.3600(5) 0.0588(17) Uiso 1.000000 GR . .
C13 C 0.2116(4) 0.66855(19) 0.41442(18) 0.0190(7) Uani 1.000000 . . .
H13 H 0.2813(4) 0.63589(19) 0.40213(18) 0.0228(8) Uiso 1.000000 R . .
C4 C 0.1502(4) 0.7796(2) -0.0165(2) 0.0333(10) Uani 1.000000 . . .
H4 H 0.1639(4) 0.8052(2) -0.0569(2) 0.0400(12) Uiso 1.000000 R . .
C15 C -0.0872(4) 0.4098(2) 0.38412(18) 0.0248(8) Uani 1.000000 . . .
H15a H -0.119(3) 0.3610(5) 0.3838(5) 0.0373(12) Uiso 1.000000 GR . .
H15b H 0.0133(5) 0.4113(14) 0.3940(7) 0.0373(12) Uiso 1.000000 GR . .
H15c H -0.136(3) 0.4360(10) 0.4188(3) 0.0373(12) Uiso 1.000000 GR . .
C17 C 0.0062(4) 0.33379(19) 0.24670(19) 0.0209(7) Uani 1.000000 . . .
H17 H -0.0626(4) 0.30578(19) 0.26724(19) 0.0250(8) Uiso 1.000000 R . .
C19 C 0.2101(4) 0.34469(19) 0.17982(19) 0.0237(8) Uani 1.000000 . . .
H19 H 0.2824(4) 0.32343(19) 0.15518(19) 0.0285(9) Uiso 1.000000 R . .
C5 C 0.2400(4) 0.7888(2) 0.0390(2) 0.0323(10) Uani 1.000000 . . .
H5 H 0.3147(4) 0.8213(2) 0.0362(2) 0.0388(11) Uiso 1.000000 R . .
C3 C 0.0410(4) 0.7329(2) -0.0122(2) 0.0273(8) Uani 1.000000 . . .
H3 H -0.0222(4) 0.7267(2) -0.0493(2) 0.0328(10) Uiso 1.000000 R . .
C2 C 0.0243(4) 0.69479(19) 0.04692(18) 0.0186(7) Uani 1.000000 . . .
C6 C 0.2228(4) 0.75168(19) 0.0982(2) 0.0237(8) Uani 1.000000 . . .
H6 H 0.2842(4) 0.75928(19) 0.1358(2) 0.0284(9) Uiso 1.000000 R . .
C1 C -0.0902(7) 0.5785(3) -0.0172(2) 0.0464(13) Uani 1.000000 . . .
H1a H 0.0072(11) 0.5635(17) -0.0193(11) 0.070(2) Uiso 1.000000 GR . .
H1b H -0.150(3) 0.5371(11) -0.0146(10) 0.070(2) Uiso 1.000000 GR . .
H1c H -0.115(4) 0.6055(7) -0.0578(2) 0.070(2) Uiso 1.000000 GR . .
C18 C 0.1106(4) 0.30267(19) 0.2101(2) 0.0245(8) Uani 1.000000 . . .
H18 H 0.1143(4) 0.25308(19) 0.2057(2) 0.0294(9) Uiso 1.000000 R . .
C14 C 0.1035(3) 0.68482(17) 0.36898(17) 0.0150(6) Uani 1.000000 . . .
Pd3 Pd -0.02063(2) 0.556790(13) 0.306266(13) 0.01336(6) Uani 1.000000 . . .
Cl3 Cl -0.15761(13) 0.58635(6) 0.39711(7) 0.0454(3) Uani 1.000000 . . .
S4 S 0.3248(6) 0.45723(12) 0.3691(3) 0.0306(11) Uani 0.75(2) D P 1
S5 S -0.53451(14) 0.58514(8) 0.20235(7) 0.0228(4) Uani 0.655(3) D P 1
O4 O -0.6454(9) 0.6357(4) 0.2246(4) 0.0209(14) Uani 0.655(3) D P 1
O5 O 0.3398(9) 0.5221(4) 0.3272(4) 0.0362(16) Uani 0.75(2) D P 1
C24 C -0.4621(7) 0.6246(4) 0.1284(4) 0.0383(17) Uani 0.655(3) D P 1
H H -0.5337(18) 0.627(3) 0.0923(10) 0.057(3) Uiso 0.655(3) GR P 1
Ha H -0.430(5) 0.6722(12) 0.1392(8) 0.057(3) Uiso 0.655(3) GR P 1
Hb H -0.384(4) 0.5963(17) 0.1134(17) 0.057(3) Uiso 0.655(3) GR P 1
C25 C -0.3901(6) 0.5972(4) 0.2587(4) 0.0364(16) Uani 0.655(3) D P 1
Hc H -0.373(4) 0.6475(4) 0.265(2) 0.055(2) Uiso 0.655(3) GR P 1
Hd H -0.410(2) 0.576(3) 0.3023(10) 0.055(2) Uiso 0.655(3) GR P 1
He H -0.3074(15) 0.575(3) 0.2401(14) 0.055(2) Uiso 0.655(3) GR P 1
C22 C 0.4969(10) 0.4221(5) 0.3825(7) 0.054(3) Uani 0.75(2) D P 1
Hf H 0.529(3) 0.402(3) 0.3404(11) 0.081(4) Uiso 0.75(2) GR P 1
Hg H 0.5604(16) 0.4597(8) 0.397(3) 0.081(4) Uiso 0.75(2) GR P 1
Hh H 0.4949(15) 0.386(2) 0.417(2) 0.081(4) Uiso 0.75(2) GR P 1
C23 C 0.3047(16) 0.4875(5) 0.4515(5) 0.059(3) Uani 0.75(2) D P 1
Hi H 0.379(4) 0.521(3) 0.4631(13) 0.089(5) Uiso 0.75(2) GR P 1
Hj H 0.214(3) 0.511(3) 0.4549(10) 0.089(5) Uiso 0.75(2) GR P 1
Hk H 0.309(7) 0.4478(6) 0.4828(6) 0.089(5) Uiso 0.75(2) GR P 1
H8 H 0.175(5) 0.652(2) 0.180(2) 0.027(12) Uiso 1.000000 . . .
S1a S 0.2850(15) 0.4536(4) 0.3920(9) 0.032(2) Uani 0.25(2) D P 2
O5a O 0.295(2) 0.5118(12) 0.3444(11) 0.041(5) Uani 0.25(2) D P 2
C9a C 0.460(2) 0.4312(13) 0.4167(17) 0.044(6) Uani 0.25(2) D P 2
Hl H 0.499(7) 0.400(7) 0.383(5) 0.066(10) Uiso 0.25(2) GR P 2
Hm H 0.517(5) 0.4739(16) 0.420(8) 0.066(10) Uiso 0.25(2) GR P 2
Hn H 0.460(3) 0.408(8) 0.461(4) 0.066(10) Uiso 0.25(2) GR P 2
C10a C 0.236(4) 0.4915(14) 0.4663(12) 0.044(7) Uani 0.25(2) D P 2
Ho H 0.296(11) 0.532(5) 0.477(4) 0.066(11) Uiso 0.25(2) GR P 2
Hp H 0.139(6) 0.507(8) 0.462(3) 0.066(11) Uiso 0.25(2) GR P 2
Hq H 0.244(16) 0.457(3) 0.5028(19) 0.066(11) Uiso 0.25(2) GR P 2
S3a S -0.5141(3) 0.60022(17) 0.26149(18) 0.0333(9) Uani 0.345(3) D P 2
O4a O -0.6556(18) 0.6124(7) 0.2275(11) 0.033(4) Uani 0.345(3) D P 2
C7a C -0.4687(15) 0.5134(7) 0.2390(9) 0.045(4) Uani 0.345(3) D P 2
Hr H -0.529(8) 0.4802(7) 0.262(5) 0.067(5) Uiso 0.345(3) GR P 2
Hs H -0.480(11) 0.5076(18) 0.1901(11) 0.067(5) Uiso 0.345(3) GR P 2
Ht H -0.372(4) 0.504(2) 0.253(5) 0.067(5) Uiso 0.345(3) GR P 2
C8a C -0.3872(13) 0.6427(8) 0.2103(10) 0.058(5) Uani 0.345(3) D P 2
Hu H -0.394(10) 0.624(5) 0.164(2) 0.087(8) Uiso 0.345(3) GR P 2
Hv H -0.405(9) 0.6934(12) 0.209(6) 0.087(8) Uiso 0.345(3) GR P 2
Hw H -0.2937(17) 0.634(6) 0.229(4) 0.087(8) Uiso 0.345(3) GR P 2


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 Pd2 3.1024(4) . ?
Pd1 S1 2.2803(8) . ?
Pd1 Cl1 2.3248(9) . ?
Pd1 N8 2.025(3) . ?
Pd1 N10 2.096(3) . ?
Pd1 Pd3 3.1947(4) . ?
Pd2 Cl2 2.3286(9) . ?
Pd2 S2 2.2863(9) . ?
Pd2 N8 2.079(3) . ?
Pd2 N9 2.026(3) . ?
Pd2 Pd3 3.1656(4) . ?
S3 C16 1.781(3) . ?
S3 C15 1.808(4) . ?
S3 Pd3 2.2791(8) . ?
S1 C2 1.785(4) . ?
S1 C1 1.805(5) . ?
S2 C9 1.780(4) . ?
S2 C8 1.816(5) . ?
N8 C7 1.418(4) . ?
N8 H8 0.86(5) . ?
N9 H9 0.9300 . ?
N9 C14 1.417(4) . ?
N9 Pd3 2.092(3) . ?
N10 H10 0.9300 . ?
N10 C21 1.433(4) . ?
N10 Pd3 2.023(3) . ?
C9 C10 1.392(5) . ?
C9 C14 1.392(5) . ?
C10 H10a 0.9500 . ?
C10 C11 1.392(5) . ?
C21 C20 1.395(5) . ?
C21 C16 1.389(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(5) . ?
C16 C17 1.390(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(5) . ?
C7 C2 1.392(5) . ?
C7 C6 1.397(5) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(7) . ?
C4 C3 1.381(6) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.395(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.393(5) . ?
C6 H6 0.9500 . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C18 H18 0.9500 . ?
Pd3 Cl3 2.3284(10) . ?
S4 O5 1.499(6) . ?
S4 C22 1.797(8) . ?
S4 C23 1.750(9) . ?
S5 O4 1.511(8) . ?
S5 C24 1.805(6) . ?
S5 C25 1.775(7) . ?
C24 H 0.9800 . ?
C24 Ha 0.9800 . ?
C24 Hb 0.9800 . ?
C25 Hc 0.9800 . ?
C25 Hd 0.9800 . ?
C25 He 0.9800 . ?
C22 Hf 0.9800 . ?
C22 Hg 0.9800 . ?
C22 Hh 0.9800 . ?
C23 Hi 0.9800 . ?
C23 Hj 0.9800 . ?
C23 Hk 0.9800 . ?
S1a O5a 1.460(16) . ?
S1a C9a 1.79(2) . ?
S1a C10a 1.72(2) . ?
C9a Hl 0.9800 . ?
C9a Hm 0.9800 . ?
C9a Hn 0.9800 . ?
C10a Ho 0.9800 . ?
C10a Hp 0.9800 . ?
C10a Hq 0.9800 . ?
S3a O4a 1.520(18) . ?
S3a C7a 1.771(13) . ?
S3a C8a 1.799(14) . ?
C7a Hr 0.9800 . ?
C7a Hs 0.9800 . ?
C7a Ht 0.9800 . ?
C8a Hu 0.9800 . ?
C8a Hv 0.9800 . ?
C8a Hw 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
S1 Pd1 Pd2 91.81(2) . . ?
Cl1 Pd1 Pd2 132.91(3) . . ?
Cl1 Pd1 S1 90.72(3) . . ?
N8 Pd1 Pd2 41.55(8) . . ?
N8 Pd1 S1 84.21(8) . . ?
N8 Pd1 Cl1 172.06(8) . . ?
N10 Pd1 Pd2 86.59(7) . . ?
N10 Pd1 S1 173.99(8) . . ?
N10 Pd1 Cl1 94.61(8) . . ?
N10 Pd1 N8 90.77(11) . . ?
Pd3 Pd1 Pd2 60.337(8) . . ?
Pd3 Pd1 S1 144.19(2) . . ?
Pd3 Pd1 Cl1 93.12(2) . . ?
Pd3 Pd1 N8 87.49(8) . . ?
Pd3 Pd1 N10 38.33(7) . . ?
Cl2 Pd2 Pd1 93.84(2) . . ?
S2 Pd2 Pd1 142.59(3) . . ?
S2 Pd2 Cl2 90.51(3) . . ?
N8 Pd2 Pd1 40.23(8) . . ?
N8 Pd2 Cl2 95.26(8) . . ?
N8 Pd2 S2 173.43(8) . . ?
N9 Pd2 Pd1 87.34(7) . . ?
N9 Pd2 Cl2 174.40(8) . . ?
N9 Pd2 S2 85.25(8) . . ?
N9 Pd2 N8 89.19(11) . . ?
Pd3 Pd2 Pd1 61.276(8) . . ?
Pd3 Pd2 Cl2 136.09(3) . . ?
Pd3 Pd2 S2 90.66(3) . . ?
Pd3 Pd2 N8 87.37(8) . . ?
Pd3 Pd2 N9 40.54(7) . . ?
C15 S3 C16 100.80(17) . . ?
Pd3 S3 C16 97.30(11) . . ?
Pd3 S3 C15 105.68(13) . . ?
C2 S1 Pd1 97.66(12) . . ?
C1 S1 Pd1 107.15(17) . . ?
C1 S1 C2 101.0(2) . . ?
C9 S2 Pd2 96.60(12) . . ?
C8 S2 Pd2 104.68(17) . . ?
C8 S2 C9 101.11(19) . . ?
Pd2 N8 Pd1 98.22(12) . . ?
C7 N8 Pd1 115.4(2) . . ?
C7 N8 Pd2 116.5(2) . . ?
H8 N8 Pd1 111(3) . . ?
H8 N8 Pd2 105(3) . . ?
H8 N8 C7 110(3) . . ?
H9 N9 Pd2 109.31(8) . . ?
C14 N9 Pd2 113.6(2) . . ?
C14 N9 H9 109.31(17) . . ?
Pd3 N9 Pd2 100.44(11) . . ?
Pd3 N9 H9 109.31(7) . . ?
Pd3 N9 C14 114.5(2) . . ?
H10 N10 Pd1 108.57(7) . . ?
C21 N10 Pd1 115.4(2) . . ?
C21 N10 H10 108.57(17) . . ?
Pd3 N10 Pd1 101.70(12) . . ?
Pd3 N10 H10 108.57(8) . . ?
Pd3 N10 C21 113.7(2) . . ?
C10 C9 S2 121.6(3) . . ?
C14 C9 S2 116.8(3) . . ?
C14 C9 C10 121.6(3) . . ?
H10a C10 C9 120.5(2) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10a 120.5(2) . . ?
C20 C21 N10 121.5(3) . . ?
C16 C21 N10 120.0(3) . . ?
C16 C21 C20 118.4(3) . . ?
H11 C11 C10 119.9(2) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9(2) . . ?
H20 C20 C21 119.9(2) . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9(2) . . ?
C21 C16 S3 117.0(2) . . ?
C17 C16 S3 121.3(3) . . ?
C17 C16 C21 121.7(3) . . ?
H12 C12 C11 120.0(2) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0(2) . . ?
C2 C7 N8 119.4(3) . . ?
C6 C7 N8 122.1(3) . . ?
C6 C7 C2 118.5(3) . . ?
H8a C8 S2 109.5 . . ?
H8b C8 S2 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 S2 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H13 C13 C12 119.8(2) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8(2) . . ?
C5 C4 H4 120.4(2) . . ?
C3 C4 H4 120.4(3) . . ?
C3 C4 C5 119.3(4) . . ?
H15a C15 S3 109.5 . . ?
H15b C15 S3 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 S3 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H17 C17 C16 120.4(2) . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.4(2) . . ?
H19 C19 C20 119.6(2) . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6(2) . . ?
H5 C5 C4 119.3(2) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3(3) . . ?
H3 C3 C4 120.2(3) . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.2(2) . . ?
C7 C2 S1 115.9(3) . . ?
C3 C2 S1 122.5(3) . . ?
C3 C2 C7 121.6(4) . . ?
C5 C6 C7 119.6(4) . . ?
H6 C6 C7 120.2(2) . . ?
H6 C6 C5 120.2(3) . . ?
H1a C1 S1 109.5 . . ?
H1b C1 S1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 S1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C19 C18 C17 119.5(3) . . ?
H18 C18 C17 120.2(2) . . ?
H18 C18 C19 120.2(2) . . ?
C9 C14 N9 120.0(3) . . ?
C13 C14 N9 121.2(3) . . ?
C13 C14 C9 118.8(3) . . ?
Pd2 Pd3 Pd1 58.388(8) . . ?
S3 Pd3 Pd1 93.99(2) . . ?
S3 Pd3 Pd2 142.94(2) . . ?
N9 Pd3 Pd1 83.84(7) . . ?
N9 Pd3 Pd2 39.02(7) . . ?
N9 Pd3 S3 174.25(8) . . ?
N10 Pd3 Pd1 39.98(7) . . ?
N10 Pd3 Pd2 86.11(8) . . ?
N10 Pd3 S3 85.87(8) . . ?
N10 Pd3 N9 89.07(11) . . ?
Cl3 Pd3 Pd1 140.06(4) . . ?
Cl3 Pd3 Pd2 97.29(3) . . ?
Cl3 Pd3 S3 89.44(3) . . ?
Cl3 Pd3 N9 95.65(8) . . ?
Cl3 Pd3 N10 175.26(8) . . ?
C22 S4 O5 106.8(4) . . ?
C23 S4 O5 105.2(4) . . ?
C23 S4 C22 96.2(5) . . ?
C24 S5 O4 105.1(4) . . ?
C25 S5 O4 106.2(4) . . ?
C25 S5 C24 98.5(3) . . ?
H C24 S5 109.5 . . ?
Ha C24 S5 109.5 . . ?
Ha C24 H 109.5 . . ?
Hb C24 S5 109.5 . . ?
Hb C24 H 109.5 . . ?
Hb C24 Ha 109.5 . . ?
Hc C25 S5 109.5 . . ?
Hd C25 S5 109.5 . . ?
Hd C25 Hc 109.5 . . ?
He C25 S5 109.5 . . ?
He C25 Hc 109.5 . . ?
He C25 Hd 109.5 . . ?
Hf C22 S4 109.5 . . ?
Hg C22 S4 109.5 . . ?
Hg C22 Hf 109.5 . . ?
Hh C22 S4 109.5 . . ?
Hh C22 Hf 109.5 . . ?
Hh C22 Hg 109.5 . . ?
Hi C23 S4 109.5 . . ?
Hj C23 S4 109.5 . . ?
Hj C23 Hi 109.5 . . ?
Hk C23 S4 109.5 . . ?
Hk C23 Hi 109.5 . . ?
Hk C23 Hj 109.5 . . ?
C9a S1a O5a 106.3(11) . . ?
C10a S1a O5a 105.1(13) . . ?
C10a S1a C9a 98.2(13) . . ?
Hl C9a S1a 109.5 . . ?
Hm C9a S1a 109.5 . . ?
Hm C9a Hl 109.5 . . ?
Hn C9a S1a 109.5 . . ?
Hn C9a Hl 109.5 . . ?
Hn C9a Hm 109.5 . . ?
Ho C10a S1a 109.5 . . ?
Hp C10a S1a 109.5 . . ?
Hp C10a Ho 109.5 . . ?
Hq C10a S1a 109.5 . . ?
Hq C10a Ho 109.5 . . ?
Hq C10a Hp 109.5 . . ?
C7a S3a O4a 104.7(8) . . ?
C8a S3a O4a 107.0(9) . . ?
C8a S3a C7a 96.0(7) . . ?
Hr C7a S3a 109.5 . . ?
Hs C7a S3a 109.5 . . ?
Hs C7a Hr 109.5 . . ?
Ht C7a S3a 109.5 . . ?
Ht C7a Hr 109.5 . . ?
Ht C7a Hs 109.5 . . ?
Hu C8a S3a 109.5 . . ?
Hv C8a S3a 109.5 . . ?
Hv C8a Hu 109.5 . . ?
Hw C8a S3a 109.5 . . ?
Hw C8a Hu 109.5 . . ?
Hw C8a Hv 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 N8 C7 C2 20.2(3) . . . . ?
Pd1 N8 C7 C6 -159.1(2) . . . . ?
Pd1 N10 C21 C20 84.2(3) . . . . ?
Pd1 N10 C21 C16 -95.1(2) . . . . ?
Pd2 N8 C7 C2 -94.1(2) . . . . ?
Pd2 N8 C7 C6 86.5(3) . . . . ?
Pd2 N9 C14 C9 23.1(3) . . . . ?
Pd2 N9 C14 C13 -158.0(2) . . . . ?
S3 C16 C21 N10 -3.9(3) . . . . ?
S3 C16 C21 C20 176.8(3) . . . . ?
S3 C16 C17 C18 -177.1(3) . . . . ?
S1 C2 C7 N8 1.4(3) . . . . ?
S1 C2 C7 C6 -179.2(3) . . . . ?
S1 C2 C3 C4 -179.2(3) . . . . ?
S2 C9 C10 C11 179.5(3) . . . . ?
S2 C9 C14 N9 -2.1(3) . . . . ?
S2 C9 C14 C13 179.0(3) . . . . ?
N8 C7 C2 C3 -178.2(3) . . . . ?
N8 C7 C6 C5 177.5(3) . . . . ?
N9 C14 C9 C10 176.7(3) . . . . ?
N9 C14 C13 C12 -176.9(3) . . . . ?
N10 C21 C20 C19 -178.1(3) . . . . ?
N10 C21 C16 C17 176.7(3) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C9 C14 C13 C12 1.9(4) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C21 C20 C19 C18 0.4(4) . . . . ?
C21 C16 C17 C18 2.2(4) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C20 C19 C18 C17 -0.8(5) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C7 C2 C3 C4 0.4(4) . . . . ?
C7 C6 C5 C4 1.1(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 194 electrons were 
found in a volume of 242Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3SOCH3] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 121.4 96.9 '2 CH3SOCH3'
2 0.500 0.500 0.000 121.4 96.9 '2 CH3SOCH3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
S4 O5 1 4
S4 C22 1 5
S4 C23 1 6
S5 O4 1 7
S5 C24 1 3
S5 C25 1 8
O4 C24 1 2
O4 C25 1 9
O5 C22 1 10
O5 C23 1 11
C24 C25 1 1
C22 C23 1 12
S1a O5a 1 4
S1a C9a 1 5
S1a C10a 1 6
O5a C9a 1 10
O5a C10a 1 11
C9a C10a 1 12
S3a O4a 1 7
S3a C7a 1 3
S3a C8a 1 8
O4a C7a 1 2
O4a C8a 1 9
C7a C8a 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0400 2.6826 0.0295 0.0295
2 0.0400 2.6248 0.0142 0.0142
3 0.0200 1.7882 0.0169 0.0169
4 0.0200 1.4798 0.0196 0.0196
5 0.0200 1.7943 0.0028 0.0028
6 0.0200 1.7342 0.0157 0.0157
7 0.0200 1.5153 0.0043 0.0043
8 0.0200 1.7871 0.0119 0.0119
9 0.0400 2.6524 0.0201 0.0201
10 0.0400 2.6306 0.0213 0.0213
11 0.0400 2.5566 0.0284 0.0284
12 0.0400 2.6471 0.0060 0.0060

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

data_mo_22VAA005_0m
_database_code_depnum_ccdc_archive 'CCDC 2333530'
loop_
_audit_author_name
_audit_author_address
'FRANCISCO REIGOSA'
;Universidad de Santiago de Compostela
Spain
;
_audit_update_record             
;
2024-02-20 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C28 H32 Cl4 N4 Pd4 S4, 3(C H Cl3)'
_chemical_formula_sum            'C31 H35 Cl13 N4 Pd4 S4'
_chemical_formula_weight         1478.459
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Pd -0.97750 1.01175 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   10.6947(8)
_cell_length_b                   22.0850(16)
_cell_length_c                   40.285(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9515.0(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9014
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.224
_cell_measurement_theta_min      2.175
_exptl_absorpt_coefficient_mu    2.425
_exptl_absorpt_correction_T_max  0.7786
_exptl_absorpt_correction_T_min  0.5881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0779 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.7553.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_description       plate
_exptl_crystal_F_000             5733.334
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            98993
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9956
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              53
_reflns_limit_l_min              0
_reflns_number_gt                10502
_reflns_number_total             11826
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.5765
_refine_diff_density_min         -1.8640
_refine_diff_density_rms         0.3349
_refine_ls_d_res_high            0.7486
_refine_ls_d_res_low             9.4458
_refine_ls_goodness_of_fit_ref   1.0448
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     573
_refine_ls_number_reflns         11826
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.0437
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0079P)²+258.5733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1378
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl12-C31 \\sim Cl14-C31a
 with sigma of 0.02
 Cl11-C31 \\sim Cl15-C31a
 with sigma of 0.02
 Cl8-Cl10 \\sim Cl9a-Cl17
 with sigma of 0.04
 Cl13-C31 \\sim Cl16-C31a
 with sigma of 0.02
 Cl12-Cl11 \\sim Cl14-Cl15
 with sigma of 0.04
 Cl12-Cl13 \\sim Cl14-Cl16
 with sigma of 0.04
 Cl10-C30 \\sim Cl17-C30a
 with sigma of 0.02
 Cl11-Cl13 \\sim Cl15-Cl16
 with sigma of 0.04
 Cl8-Cl9 \\sim Cl9a-Cl8a
 with sigma of 0.04
 Cl9-Cl10 \\sim Cl8a-Cl17
 with sigma of 0.04
 Cl8-C30 \\sim Cl9a-C30a
 with sigma of 0.02
 Cl9-C30 \\sim Cl8a-C30a
 with sigma of 0.02
3. Others
 Sof(C31a)=Sof(H31a)=Sof(Cl14)=Sof(Cl15)=Sof(Cl16)=1-FVAR(1)
 Sof(Cl12)=Sof(Cl11)=Sof(Cl13)=Sof(C31)=Sof(H31)=FVAR(1)
 Sof(C30a)=Sof(H30a)=Sof(Cl9a)=Sof(Cl8a)=Sof(Cl17)=1-FVAR(2)
 Sof(Cl8)=Sof(Cl9)=Sof(Cl10)=Sof(C30)=Sof(H30)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), N1(H1), N3(H3), C29(H29), C30(H30), C31(H31), C31a(H31a),
 C30a(H30a)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C10(H10), C11(H11), C19(H19), C27(H27), C18(H18), C4(H4a), C5(H5),
 C17(H17), C12(H12), C13(H13), C3(H3a), C6(H6), C26(H26), C25(H25), C24(H24)
4.c Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C1(H1a,H1b,H1c), C8(H8a,H8b,H8c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pd3 Pd 0.70922(5) 0.45848(3) 0.426430(13) 0.01518(12) Uani 1.000000 . . .
Pd2 Pd 0.91672(5) 0.36501(3) 0.399334(14) 0.01597(12) Uani 1.000000 . . .
Pd1 Pd 0.77493(5) 0.39283(3) 0.327811(13) 0.01614(12) Uani 1.000000 . . .
Pd4 Pd 0.57197(5) 0.49153(2) 0.358283(13) 0.01511(12) Uani 1.000000 . . .
Cl1 Cl 0.96084(19) 0.29164(9) 0.35945(5) 0.0251(4) Uani 1.000000 . . .
Cl3 Cl 0.80851(17) 0.55023(8) 0.41598(5) 0.0208(4) Uani 1.000000 . . .
S3 S 0.51384(18) 0.58944(9) 0.36101(5) 0.0196(4) Uani 1.000000 . . .
Cl4 Cl 0.60847(19) 0.50457(9) 0.30153(5) 0.0235(4) Uani 1.000000 . . .
S1 S 0.94800(19) 0.38982(11) 0.29480(5) 0.0268(4) Uani 1.000000 . . .
Cl2 Cl 0.61040(17) 0.36811(9) 0.43914(5) 0.0214(4) Uani 1.000000 . . .
S2 S 0.95445(18) 0.29513(9) 0.43895(5) 0.0222(4) Uani 1.000000 . . .
S4 S 0.6539(2) 0.34687(10) 0.28890(5) 0.0257(4) Uani 1.000000 . . .
Cl5 Cl 1.2831(2) 0.30271(10) 0.46006(7) 0.0400(5) Uani 1.000000 . . .
Cl7 Cl 1.2529(2) 0.40134(11) 0.50695(5) 0.0317(5) Uani 1.000000 . . .
Cl6 Cl 1.2281(2) 0.42303(11) 0.43613(5) 0.0311(5) Uani 1.000000 . . .
Cl8 Cl 0.5723(5) 0.2223(4) 0.38229(18) 0.0429(16) Uani 0.670(19) D P 1
Cl9 Cl 0.3336(6) 0.1626(4) 0.3805(2) 0.0525(16) Uani 0.670(19) D P 1
Cl10 Cl 0.5142(5) 0.1387(3) 0.32894(18) 0.0523(19) Uani 0.670(19) D P 1
N2 N 0.8826(6) 0.4243(3) 0.43690(16) 0.0187(13) Uani 1.000000 . . .
H2 H 0.9387(6) 0.4560(3) 0.43419(16) 0.0224(15) Uiso 1.000000 R . .
N4 N 0.6148(6) 0.3994(3) 0.35570(16) 0.0174(12) Uani 1.000000 . . .
H4 H 0.6319(6) 0.3856(3) 0.37702(16) 0.0209(15) Uiso 1.000000 R . .
N1 N 0.8901(5) 0.4316(3) 0.36309(14) 0.0139(12) Uani 1.000000 . . .
H1 H 0.8487(5) 0.4643(3) 0.37263(14) 0.0166(14) Uiso 1.000000 R . .
N3 N 0.5410(6) 0.4883(3) 0.40795(15) 0.0177(12) Uani 1.000000 . . .
H3 H 0.4827(6) 0.4578(3) 0.41172(15) 0.0213(15) Uiso 1.000000 R . .
C20 C 0.4534(7) 0.5437(4) 0.4560(2) 0.0235(16) Uani 1.000000 . . .
H20 H 0.4559(7) 0.5077(4) 0.4690(2) 0.028(2) Uiso 1.000000 R . .
C10 C 0.9535(8) 0.3175(4) 0.5068(2) 0.0295(19) Uani 1.000000 . . .
H10 H 0.9746(8) 0.2761(4) 0.5097(2) 0.035(2) Uiso 1.000000 R . .
C9 C 0.9315(7) 0.3410(4) 0.4744(2) 0.0250(17) Uani 1.000000 . . .
C22 C 0.7022(9) 0.2688(4) 0.2908(3) 0.041(2) Uani 1.000000 . . .
H22a H 0.786(3) 0.2647(7) 0.2814(17) 0.062(4) Uiso 1.000000 GR . .
H22b H 0.703(7) 0.2553(11) 0.3140(3) 0.062(4) Uiso 1.000000 GR . .
H22c H 0.644(4) 0.2438(6) 0.2781(16) 0.062(4) Uiso 1.000000 GR . .
C11 C 0.9439(8) 0.3555(5) 0.5337(2) 0.034(2) Uani 1.000000 . . .
H11 H 0.9585(8) 0.3404(5) 0.5554(2) 0.041(3) Uiso 1.000000 R . .
C19 C 0.4109(7) 0.5971(4) 0.4700(2) 0.0266(18) Uani 1.000000 . . .
H19 H 0.3853(7) 0.5978(4) 0.4926(2) 0.032(2) Uiso 1.000000 R . .
C21 C 0.4931(6) 0.5423(4) 0.42270(18) 0.0186(15) Uani 1.000000 . . .
C14 C 0.9022(7) 0.4012(4) 0.46965(18) 0.0203(15) Uani 1.000000 . . .
C1 C 0.9109(9) 0.4451(5) 0.2629(2) 0.039(2) Uani 1.000000 . . .
H1a H 0.852(5) 0.4273(12) 0.2470(10) 0.059(4) Uiso 1.000000 GR . .
H1b H 0.873(6) 0.4808(15) 0.2732(3) 0.059(4) Uiso 1.000000 GR . .
H1c H 0.9878(13) 0.457(2) 0.2514(12) 0.059(4) Uiso 1.000000 GR . .
C27 C 0.3991(8) 0.3595(4) 0.3620(2) 0.0301(19) Uani 1.000000 . . .
H27 H 0.3955(8) 0.3745(4) 0.3841(2) 0.036(2) Uiso 1.000000 R . .
C7 C 1.0086(7) 0.4516(4) 0.35103(19) 0.0195(15) Uani 1.000000 . . .
C18 C 0.4055(8) 0.6497(4) 0.4511(2) 0.0300(19) Uani 1.000000 . . .
H18 H 0.3775(8) 0.6864(4) 0.4610(2) 0.036(2) Uiso 1.000000 R . .
C2 C 1.0497(7) 0.4349(4) 0.3194(2) 0.0241(17) Uani 1.000000 . . .
C4 C 1.2436(9) 0.4870(5) 0.3265(3) 0.040(2) Uani 1.000000 . . .
H4a H 1.3240(9) 0.4982(5) 0.3186(3) 0.048(3) Uiso 1.000000 R . .
C23 C 0.5102(8) 0.3432(4) 0.3109(2) 0.0249(17) Uani 1.000000 . . .
C5 C 1.2026(8) 0.5062(4) 0.3574(2) 0.033(2) Uani 1.000000 . . .
H5 H 1.2544(8) 0.5319(4) 0.3704(2) 0.040(2) Uiso 1.000000 R . .
C17 C 0.4403(7) 0.6493(4) 0.4182(2) 0.0231(16) Uani 1.000000 . . .
H17 H 0.4345(7) 0.6850(4) 0.4052(2) 0.028(2) Uiso 1.000000 R . .
C28 C 0.5081(7) 0.3675(4) 0.3432(2) 0.0210(15) Uani 1.000000 . . .
C12 C 0.9129(8) 0.4153(5) 0.5290(2) 0.033(2) Uani 1.000000 . . .
H12 H 0.9053(8) 0.4411(5) 0.5478(2) 0.039(2) Uiso 1.000000 R . .
C13 C 0.8928(7) 0.4388(4) 0.49780(19) 0.0241(17) Uani 1.000000 . . .
H13 H 0.8725(7) 0.4804(4) 0.49524(19) 0.029(2) Uiso 1.000000 R . .
C25 C 0.3006(9) 0.3086(5) 0.3166(3) 0.045(3) Uani 1.000000 . . .
C29 C 1.3046(7) 0.3801(4) 0.46753(19) 0.0227(16) Uani 1.000000 . . .
H29 H 1.3962(7) 0.3889(4) 0.46617(19) 0.0273(19) Uiso 1.000000 R . .
C3 C 1.1660(8) 0.4512(5) 0.3074(2) 0.033(2) Uani 1.000000 . . .
H3a H 1.1923(8) 0.4378(5) 0.2861(2) 0.040(3) Uiso 1.000000 R . .
C16 C 0.4845(7) 0.5950(4) 0.40443(19) 0.0187(15) Uani 1.000000 . . .
C6 C 1.0865(7) 0.4885(4) 0.36946(19) 0.0221(16) Uani 1.000000 . . .
H6 H 1.0603(7) 0.5019(4) 0.39076(19) 0.0265(19) Uiso 1.000000 R . .
C30 C 0.4907(14) 0.1561(8) 0.3714(4) 0.038(4) Uani 0.670(19) D P 1
H30 H 0.5253(14) 0.1219(8) 0.3849(4) 0.045(5) Uiso 0.670(19) R P 1
C26 C 0.2977(9) 0.3303(5) 0.3488(3) 0.039(2) Uani 1.000000 . . .
H26 H 0.2246(9) 0.3249(5) 0.3619(3) 0.047(3) Uiso 1.000000 R . .
Cl12 Cl 0.1847(9) 0.0969(3) 0.24347(17) 0.070(2) Uani 0.521(9) D P 1
Cl11 Cl 0.1896(9) 0.1680(5) 0.30150(17) 0.097(4) Uani 0.521(9) D P 1
C8 C 0.8218(8) 0.2443(4) 0.4410(2) 0.0254(17) Uani 1.000000 . . .
H8a H 0.7447(9) 0.2679(4) 0.4434(15) 0.038(3) Uiso 1.000000 GR . .
H8b H 0.818(3) 0.2202(19) 0.4206(7) 0.038(3) Uiso 1.000000 GR . .
H8c H 0.831(3) 0.2172(18) 0.4602(9) 0.038(3) Uiso 1.000000 GR . .
C15 C 0.6510(8) 0.6357(4) 0.3546(2) 0.0231(16) Uani 1.000000 . . .
H15a H 0.716(2) 0.6243(18) 0.3706(10) 0.035(2) Uiso 1.000000 GR . .
H15b H 0.682(3) 0.630(2) 0.3320(5) 0.035(2) Uiso 1.000000 GR . .
H15c H 0.6291(14) 0.6785(4) 0.3576(14) 0.035(2) Uiso 1.000000 GR . .
Cl13 Cl -0.0283(7) 0.1643(5) 0.2602(2) 0.097(4) Uani 0.521(9) D P 1
C31 C 0.0936(16) 0.1270(8) 0.2769(4) 0.024(4) Uiso 0.521(9) D P 1
H31 H 0.0603(16) 0.0923(8) 0.2901(4) 0.029(4) Uiso 0.521(9) R P 1
C31a C 0.062(3) 0.1315(16) 0.2713(8) 0.092(14) Uiso 0.479(9) D P 2
H31a H 0.017(3) 0.0986(16) 0.2834(8) 0.110(17) Uiso 0.479(9) R P 2
Cl14 Cl 0.2313(12) 0.1232(6) 0.2779(6) 0.198(12) Uani 0.479(9) D P 2
Cl15 Cl 0.0176(7) 0.1999(3) 0.2864(2) 0.065(2) Uani 0.479(9) D P 2
Cl16 Cl 0.0491(16) 0.1212(5) 0.2313(4) 0.145(7) Uani 0.479(9) D P 2
C30a C 0.456(2) 0.2027(13) 0.3616(7) 0.044(9) Uani 0.330(19) D P 2
H30a H 0.438(2) 0.2278(13) 0.3414(7) 0.053(11) Uiso 0.330(19) R P 2
Cl9a Cl 0.3176(17) 0.1934(15) 0.3845(5) 0.093(7) Uani 0.330(19) D P 2
Cl8a Cl 0.573(2) 0.2377(12) 0.3849(7) 0.129(12) Uani 0.330(19) D P 2
Cl17 Cl 0.5129(16) 0.1322(7) 0.3493(7) 0.095(7) Uani 0.330(19) D P 2
C24 C 0.4050(9) 0.3141(5) 0.2979(3) 0.038(2) Uani 1.000000 . . .
H25 H 0.2285(9) 0.2897(5) 0.3075(3) 0.053(3) Uiso 1.000000 R . .
H24 H 0.4068(9) 0.2982(5) 0.2760(3) 0.045(3) Uiso 1.000000 R . .


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
Pd3 Pd2 3.2214(8) . ?
Pd3 Pd4 3.1975(8) . ?
Pd3 Cl3 2.3261(19) . ?
Pd3 Cl2 2.316(2) . ?
Pd3 N2 2.046(6) . ?
Pd3 N3 2.055(6) . ?
Pd2 Cl1 2.330(2) . ?
Pd2 S2 2.256(2) . ?
Pd2 N2 2.034(7) . ?
Pd2 N1 2.092(6) . ?
Pd1 S1 2.280(2) . ?
Pd1 S4 2.272(2) . ?
Pd1 N4 2.053(6) . ?
Pd1 N1 2.066(6) . ?
Pd4 S3 2.253(2) . ?
Pd4 Cl4 2.3373(19) . ?
Pd4 N4 2.087(6) . ?
Pd4 N3 2.029(6) . ?
S3 C16 1.781(8) . ?
S3 C15 1.807(8) . ?
S1 C1 1.816(9) . ?
S1 C2 1.777(8) . ?
S2 C9 1.768(9) . ?
S2 C8 1.812(8) . ?
S4 C22 1.802(10) . ?
S4 C23 1.777(9) . ?
Cl5 C29 1.751(8) . ?
Cl7 C29 1.746(8) . ?
Cl6 C29 1.779(8) . ?
Cl8 C30 1.759(17) . ?
Cl9 C30 1.725(16) . ?
Cl10 C30 1.771(16) . ?
N2 H2 0.9300 . ?
N2 C14 1.430(9) . ?
N4 H4 0.9300 . ?
N4 C28 1.433(9) . ?
N1 H1 0.9300 . ?
N1 C7 1.427(9) . ?
N3 H3 0.9300 . ?
N3 C21 1.429(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(12) . ?
C20 C21 1.408(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.423(11) . ?
C10 C11 1.374(14) . ?
C9 C14 1.379(12) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.376(14) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(13) . ?
C21 C16 1.380(11) . ?
C14 C13 1.410(11) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.401(11) . ?
C27 C26 1.369(12) . ?
C7 C2 1.396(11) . ?
C7 C6 1.382(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.377(12) . ?
C2 C3 1.382(11) . ?
C4 H4a 0.9500 . ?
C4 C5 1.385(14) . ?
C4 C3 1.381(13) . ?
C23 C28 1.407(11) . ?
C23 C24 1.398(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(11) . ?
C17 H17 0.9500 . ?
C17 C16 1.403(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(11) . ?
C13 H13 0.9500 . ?
C25 C26 1.383(15) . ?
C25 C24 1.352(14) . ?
C25 H25 0.9500 . ?
C29 H29 1.0000 . ?
C3 H3a 0.9500 . ?
C6 H6 0.9500 . ?
C30 H30 1.0000 . ?
C26 H26 0.9500 . ?
Cl12 C31 1.788(16) . ?
Cl11 C31 1.691(18) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
Cl13 C31 1.683(19) . ?
C31 H31 1.0000 . ?
C31a H31a 1.0000 . ?
C31a Cl14 1.84(3) . ?
C31a Cl15 1.69(3) . ?
C31a Cl16 1.63(3) . ?
C30a H30a 1.0000 . ?
C30a Cl9a 1.76(3) . ?
C30a Cl8a 1.74(3) . ?
C30a Cl17 1.74(3) . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pd4 Pd3 Pd2 99.88(2) . . ?
Cl3 Pd3 Pd2 100.51(5) . . ?
Cl3 Pd3 Pd4 81.68(5) . . ?
Cl2 Pd3 Pd2 80.62(5) . . ?
Cl2 Pd3 Pd4 100.20(5) . . ?
Cl2 Pd3 Cl3 177.64(7) . . ?
N2 Pd3 Pd2 37.72(18) . . ?
N2 Pd3 Pd4 132.63(18) . . ?
N2 Pd3 Cl3 86.86(19) . . ?
N2 Pd3 Cl2 92.86(19) . . ?
N3 Pd3 Pd2 133.26(17) . . ?
N3 Pd3 Pd4 38.19(17) . . ?
N3 Pd3 Cl3 93.17(19) . . ?
N3 Pd3 Cl2 87.50(18) . . ?
N3 Pd3 N2 170.4(2) . . ?
Cl1 Pd2 Pd3 144.96(6) . . ?
S2 Pd2 Pd3 108.77(6) . . ?
S2 Pd2 Cl1 88.62(7) . . ?
N2 Pd2 Pd3 37.98(17) . . ?
N2 Pd2 Cl1 175.50(19) . . ?
N2 Pd2 S2 86.91(19) . . ?
N1 Pd2 Pd3 72.07(16) . . ?
N1 Pd2 Cl1 92.02(17) . . ?
N1 Pd2 S2 177.27(16) . . ?
N1 Pd2 N2 92.4(2) . . ?
S4 Pd1 S1 92.70(8) . . ?
N4 Pd1 S1 176.58(19) . . ?
N4 Pd1 S4 86.22(18) . . ?
N1 Pd1 S1 85.95(16) . . ?
N1 Pd1 S4 177.61(18) . . ?
N1 Pd1 N4 95.2(2) . . ?
S3 Pd4 Pd3 107.69(5) . . ?
Cl4 Pd4 Pd3 142.31(5) . . ?
Cl4 Pd4 S3 88.60(7) . . ?
N4 Pd4 Pd3 73.72(17) . . ?
N4 Pd4 S3 176.66(17) . . ?
N4 Pd4 Cl4 91.98(18) . . ?
N3 Pd4 Pd3 38.76(17) . . ?
N3 Pd4 S3 86.62(19) . . ?
N3 Pd4 Cl4 174.96(19) . . ?
N3 Pd4 N4 92.9(3) . . ?
C16 S3 Pd4 99.4(3) . . ?
C15 S3 Pd4 108.2(3) . . ?
C15 S3 C16 104.2(4) . . ?
C1 S1 Pd1 102.5(3) . . ?
C2 S1 Pd1 98.9(3) . . ?
C2 S1 C1 98.7(5) . . ?
C9 S2 Pd2 98.9(3) . . ?
C8 S2 Pd2 108.5(3) . . ?
C8 S2 C9 102.1(4) . . ?
C22 S4 Pd1 103.6(4) . . ?
C23 S4 Pd1 99.7(3) . . ?
C23 S4 C22 100.5(4) . . ?
Pd2 N2 Pd3 104.3(3) . . ?
H2 N2 Pd3 106.41(18) . . ?
H2 N2 Pd2 106.41(18) . . ?
C14 N2 Pd3 117.0(5) . . ?
C14 N2 Pd2 115.5(5) . . ?
C14 N2 H2 106.4(4) . . ?
Pd4 N4 Pd1 106.2(3) . . ?
H4 N4 Pd1 108.54(18) . . ?
H4 N4 Pd4 108.54(18) . . ?
C28 N4 Pd1 115.9(5) . . ?
C28 N4 Pd4 108.9(5) . . ?
C28 N4 H4 108.5(4) . . ?
Pd1 N1 Pd2 105.7(3) . . ?
H1 N1 Pd2 108.82(16) . . ?
H1 N1 Pd1 108.82(17) . . ?
C7 N1 Pd2 109.5(4) . . ?
C7 N1 Pd1 115.0(5) . . ?
C7 N1 H1 108.8(4) . . ?
Pd4 N3 Pd3 103.1(3) . . ?
H3 N3 Pd3 107.23(18) . . ?
H3 N3 Pd4 107.23(18) . . ?
C21 N3 Pd3 115.5(5) . . ?
C21 N3 Pd4 116.0(5) . . ?
C21 N3 H3 107.2(4) . . ?
C19 C20 H20 119.8(5) . . ?
C21 C20 H20 119.8(5) . . ?
C21 C20 C19 120.3(8) . . ?
C9 C10 H10 120.4(5) . . ?
C11 C10 H10 120.4(5) . . ?
C11 C10 C9 119.2(8) . . ?
C10 C9 S2 120.5(7) . . ?
C14 C9 S2 118.2(6) . . ?
C14 C9 C10 121.1(8) . . ?
H22a C22 S4 109.5 . . ?
H22b C22 S4 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 S4 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H11 C11 C10 120.1(5) . . ?
C12 C11 C10 119.8(8) . . ?
C12 C11 H11 120.1(5) . . ?
H19 C19 C20 119.9(5) . . ?
C18 C19 C20 120.2(7) . . ?
C18 C19 H19 119.9(5) . . ?
C20 C21 N3 121.5(7) . . ?
C16 C21 N3 120.5(7) . . ?
C16 C21 C20 118.1(7) . . ?
C9 C14 N2 120.3(7) . . ?
C13 C14 N2 121.4(7) . . ?
C13 C14 C9 118.2(7) . . ?
H1a C1 S1 109.5 . . ?
H1b C1 S1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 S1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C28 C27 H27 119.7(5) . . ?
C26 C27 H27 119.7(6) . . ?
C26 C27 C28 120.5(9) . . ?
C2 C7 N1 120.6(7) . . ?
C6 C7 N1 122.3(7) . . ?
C6 C7 C2 117.1(7) . . ?
H18 C18 C19 119.7(5) . . ?
C17 C18 C19 120.6(8) . . ?
C17 C18 H18 119.7(5) . . ?
C7 C2 S1 117.6(6) . . ?
C3 C2 S1 120.0(7) . . ?
C3 C2 C7 122.3(8) . . ?
C5 C4 H4a 120.5(5) . . ?
C3 C4 H4a 120.5(5) . . ?
C3 C4 C5 119.1(8) . . ?
C28 C23 S4 117.2(6) . . ?
C24 C23 S4 122.0(7) . . ?
C24 C23 C28 120.7(8) . . ?
H5 C5 C4 119.7(5) . . ?
C6 C5 C4 120.7(9) . . ?
C6 C5 H5 119.7(5) . . ?
H17 C17 C18 120.7(5) . . ?
C16 C17 C18 118.6(8) . . ?
C16 C17 H17 120.7(5) . . ?
C27 C28 N4 122.3(7) . . ?
C23 C28 N4 120.0(7) . . ?
C23 C28 C27 117.7(7) . . ?
H12 C12 C11 119.2(5) . . ?
C13 C12 C11 121.5(9) . . ?
C13 C12 H12 119.2(6) . . ?
C12 C13 C14 120.1(8) . . ?
H13 C13 C14 119.9(5) . . ?
H13 C13 C12 119.9(6) . . ?
C24 C25 C26 120.7(9) . . ?
H25 C25 C26 119.7(6) . . ?
H25 C25 C24 119.7(6) . . ?
Cl7 C29 Cl5 112.1(4) . . ?
Cl6 C29 Cl5 109.7(4) . . ?
Cl6 C29 Cl7 111.0(4) . . ?
H29 C29 Cl5 107.9(3) . . ?
H29 C29 Cl7 107.9(3) . . ?
H29 C29 Cl6 107.9(3) . . ?
C4 C3 C2 119.6(8) . . ?
H3a C3 C2 120.2(5) . . ?
H3a C3 C4 120.2(5) . . ?
C21 C16 S3 117.0(6) . . ?
C17 C16 S3 120.5(6) . . ?
C17 C16 C21 122.1(7) . . ?
C5 C6 C7 121.1(8) . . ?
H6 C6 C7 119.4(5) . . ?
H6 C6 C5 119.4(5) . . ?
Cl9 C30 Cl8 111.2(9) . . ?
Cl10 C30 Cl8 110.5(8) . . ?
Cl10 C30 Cl9 111.2(9) . . ?
H30 C30 Cl8 107.9(6) . . ?
H30 C30 Cl9 107.9(6) . . ?
H30 C30 Cl10 107.9(6) . . ?
C25 C26 C27 120.7(9) . . ?
H26 C26 C27 119.7(6) . . ?
H26 C26 C25 119.7(6) . . ?
H8a C8 S2 109.5 . . ?
H8b C8 S2 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 S2 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H15a C15 S3 109.5 . . ?
H15b C15 S3 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 S3 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
Cl11 C31 Cl12 108.0(10) . . ?
Cl13 C31 Cl12 107.7(10) . . ?
Cl13 C31 Cl11 116.3(11) . . ?
H31 C31 Cl12 108.2(6) . . ?
H31 C31 Cl11 108.2(7) . . ?
H31 C31 Cl13 108.2(7) . . ?
Cl14 C31a H31a 109.7(14) . . ?
Cl15 C31a H31a 109.7(14) . . ?
Cl15 C31a Cl14 108.3(18) . . ?
Cl16 C31a H31a 109.7(15) . . ?
Cl16 C31a Cl14 102(2) . . ?
Cl16 C31a Cl15 117(2) . . ?
Cl9a C30a H30a 109.3(11) . . ?
Cl8a C30a H30a 109.3(13) . . ?
Cl8a C30a Cl9a 111.8(19) . . ?
Cl17 C30a H30a 109.3(12) . . ?
Cl17 C30a Cl9a 109.7(17) . . ?
Cl17 C30a Cl8a 107.5(16) . . ?
C25 C24 C23 119.7(9) . . ?
H24 C24 C23 120.1(6) . . ?
H24 C24 C25 120.1(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
Pd3 N2 C14 C9 118.0(6) . . . . ?
Pd3 N2 C14 C13 -62.3(6) . . . . ?
Pd3 N3 C21 C20 -67.1(6) . . . . ?
Pd3 N3 C21 C16 112.9(5) . . . . ?
Pd2 N2 C14 C9 -5.5(6) . . . . ?
Pd2 N2 C14 C13 174.3(5) . . . . ?
Pd2 N1 C7 C2 107.0(5) . . . . ?
Pd2 N1 C7 C6 -73.8(5) . . . . ?
Pd1 N4 C28 C27 169.4(6) . . . . ?
Pd1 N4 C28 C23 -11.2(6) . . . . ?
Pd1 N1 C7 C2 -11.8(6) . . . . ?
Pd1 N1 C7 C6 167.4(5) . . . . ?
Pd4 N4 C28 C27 -71.0(6) . . . . ?
Pd4 N4 C28 C23 108.4(5) . . . . ?
Pd4 N3 C21 C20 172.2(5) . . . . ?
Pd4 N3 C21 C16 -7.8(6) . . . . ?
S3 C16 C21 N3 8.8(6) . . . . ?
S3 C16 C21 C20 -171.2(5) . . . . ?
S3 C16 C17 C18 172.8(6) . . . . ?
S1 C2 C7 N1 1.5(8) . . . . ?
S1 C2 C7 C6 -177.7(6) . . . . ?
S1 C2 C3 C4 179.0(8) . . . . ?
S2 C9 C10 C11 175.2(7) . . . . ?
S2 C9 C14 N2 4.3(7) . . . . ?
S2 C9 C14 C13 -175.5(6) . . . . ?
S4 C23 C28 N4 6.7(7) . . . . ?
S4 C23 C28 C27 -173.9(6) . . . . ?
S4 C23 C24 C25 175.2(9) . . . . ?
N2 C14 C9 C10 178.9(7) . . . . ?
N2 C14 C13 C12 -179.6(7) . . . . ?
N4 C28 C27 C26 177.9(9) . . . . ?
N4 C28 C23 C24 -177.3(8) . . . . ?
N1 C7 C2 C3 -177.1(8) . . . . ?
N1 C7 C6 C5 178.6(8) . . . . ?
N3 C21 C20 C19 178.0(7) . . . . ?
N3 C21 C16 C17 -178.7(7) . . . . ?
C20 C19 C18 C17 1.0(9) . . . . ?
C20 C21 C16 C17 1.3(8) . . . . ?
C10 C9 C14 C13 -0.9(9) . . . . ?
C10 C11 C12 C13 -0.9(10) . . . . ?
C9 C14 C13 C12 0.2(9) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C19 C18 C17 C16 -1.7(10) . . . . ?
C21 C16 C17 C18 0.5(9) . . . . ?
C27 C28 C23 C24 2.2(10) . . . . ?
C27 C26 C25 C24 2.1(13) . . . . ?
C7 C2 C3 C4 -2.4(11) . . . . ?
C7 C6 C5 C4 -0.5(10) . . . . ?
C2 C3 C4 C5 -0.5(11) . . . . ?
C23 C24 C25 C26 -1.5(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Cl8 Cl9 1 9
Cl8 Cl10 1 3
Cl8 C30 1 11
Cl9 Cl10 1 10
Cl9 C30 1 12
Cl10 C30 1 7
Cl12 Cl11 1 5
Cl12 Cl13 1 6
Cl12 C31 1 1
Cl11 Cl13 1 8
Cl11 C31 1 2
Cl13 C31 1 4
Cl14 C31a 1 1
Cl14 Cl15 1 5
Cl14 Cl16 1 6
Cl15 C31a 1 2
Cl15 Cl16 1 8
Cl16 C31a 1 4
Cl9a C30a 1 11
Cl9a Cl8a 1 9
Cl9a Cl17 1 3
Cl8a C30a 1 12
Cl8a Cl17 1 10
Cl17 C30a 1 7

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.8122 0.0237 0.0237
2 0.0200 1.6931 0.0017 0.0017
3 0.0400 2.8822 0.0186 0.0186
4 0.0200 1.6584 0.0249 0.0249
5 0.0400 2.8400 0.0236 0.0236
6 0.0400 2.7541 0.0491 0.0491
7 0.0200 1.7566 0.0145 0.0145
8 0.0400 2.8511 0.0148 0.0148
9 0.0400 2.8864 0.0124 0.0124
10 0.0400 2.8472 0.0376 0.0376
11 0.0200 1.7595 0.0004 0.0004
12 0.0200 1.7330 0.0081 0.0081

