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

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

data_PdCl2(L6)2
_database_code_depnum_ccdc_archive 'CCDC 2232896'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-12-26 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H70 As2 Cl2 O4 Pd, C H2 Cl2'
_chemical_formula_sum            'C53 H72 As2 Cl4 O4 Pd'
_chemical_formula_weight         1171.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C106 H144 As4 Cl8 O8 Pd2 '
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'
As As 0.0499 2.0058 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8964(4)
_cell_length_b                   10.9483(5)
_cell_length_c                   23.1815(11)
_cell_angle_alpha                86.695(4)
_cell_angle_beta                 83.153(3)
_cell_angle_gamma                80.496(3)
_cell_volume                     2706.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7346
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.5780
_cell_measurement_theta_min      2.9250
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.444
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.1258
-1 0 1 0.1526
1 2 1 0.2084
0 -1 -1 0.1899
0 0 -1 0.1967
0 0 1 0.0198
-1 0 -2 0.1812
1 0 2 0.0515

_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9985 -0.0016 -1.0045 -0.0745 -0.0072 0.0147
-0.9985 0.0016 1.0045 0.0745 0.0072 -0.0147
1.0047 2.0016 1.0107 -0.0027 0.0028 0.1383
-0.0031 -1.0016 -1.0076 -0.0359 -0.0050 -0.0618
-0.0007 -0.0007 -1.0029 -0.0140 -0.0273 -0.0039
0.0007 0.0007 1.0029 0.0140 0.0273 0.0039
-1.0007 -0.0006 -2.0042 0.0324 -0.0746 -0.0265
1.0007 0.0006 2.0042 -0.0324 0.0746 0.0265

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16790
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.638
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -44.00   0.30    2.50    --   30.00  54.00-120.00   90
  2  ω      7.00  32.80   0.30    2.50    --   30.00  54.00-120.00   86
  3  ω    -71.00  38.20   0.30    2.50    --   30.00  54.00 120.00  364
  4  ω    -73.00 108.80   0.30    2.50    --   30.00  54.00   0.00  606
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0604632000
_diffrn_orient_matrix_UB_12      0.0219388000
_diffrn_orient_matrix_UB_13      0.0140230000
_diffrn_orient_matrix_UB_21      0.0201202000
_diffrn_orient_matrix_UB_22      -0.0224377000
_diffrn_orient_matrix_UB_23      0.0271934000
_diffrn_orient_matrix_UB_31      0.0187134000
_diffrn_orient_matrix_UB_32      0.0577634000
_diffrn_orient_matrix_UB_33      0.0038763000
_diffrn_oxdiff_digest_frames     
;
01876b9be41b3e852785dad73c8e4e15ec011465dad
;
_diffrn_oxdiff_digest_hkl        
;
01ef15b569dc25178a73e3f595e08101f0e718
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9614
_reflns_number_total             11082
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11082
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+4.4326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0925
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B), C20(H20A,H20B), C16(H16A,H16B), C36(H36A,
 H36B), C37(H37A,H37B), C12(H12A,H12B), C32(H32A,H32B), C41(H41A,H41B),
 C17(H17A,H17B), C14(H14A,H14B), C13(H13A,H13B), C18(H18A,H18B), C19(H19A,H19B),
  C38(H38A,H38B), C39(H39A,H39B), C35(H35A,H35B), C33(H33A,H33B), C40(H40A,
 H40B), C53(H53A,H53B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C42(H42), C45(H45), C22(H22), C49(H49), C24(H24), C47(H47),
 C23(H23), C44(H44), C43(H43), C48(H48), C26(H26), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.67769(2) 0.22017(2) 0.77300(2) 0.01610(7) Uani 1 1 d . . . . .
As1 As 0.56881(3) 0.31723(3) 0.86120(2) 0.01497(8) Uani 1 1 d . . . . .
As2 As 0.81975(3) 0.10513(3) 0.69831(2) 0.01786(9) Uani 1 1 d . . . . .
Cl2 Cl 0.82543(8) 0.34722(8) 0.77869(4) 0.02074(17) Uani 1 1 d . . . . .
Cl1 Cl 0.53084(9) 0.09416(9) 0.76836(4) 0.0304(2) Uani 1 1 d . . . . .
Cl4 Cl 0.32685(12) 0.01500(15) 0.65908(8) 0.0707(4) Uani 1 1 d . . . . .
Cl3 Cl 0.42276(19) -0.24588(16) 0.65703(12) 0.1130(8) Uani 1 1 d . . . . .
O4 O 1.0268(2) -0.1194(2) 0.55809(11) 0.0269(6) Uani 1 1 d . . . . .
O3 O 0.7334(2) -0.2604(2) 0.69762(11) 0.0269(6) Uani 1 1 d . . . . .
O1 O 0.1621(2) 0.5181(3) 0.87403(13) 0.0389(7) Uani 1 1 d . . . . .
O2 O 0.4868(3) 0.4482(3) 0.72306(12) 0.0399(7) Uani 1 1 d . . . . .
C3 C 0.5090(3) 0.4969(3) 0.85700(13) 0.0152(6) Uani 1 1 d . . . . .
C1 C 0.6977(3) 0.3015(3) 0.91562(14) 0.0170(7) Uani 1 1 d . . . . .
H1 H 0.754833 0.361193 0.899942 0.020 Uiso 1 1 calc R . . . .
C2 C 0.4249(3) 0.2441(3) 0.90012(15) 0.0181(7) Uani 1 1 d . . . . .
H2 H 0.367149 0.241788 0.869901 0.022 Uiso 1 1 calc R . . . .
C7 C 0.9323(3) -0.0198(3) 0.73993(15) 0.0219(7) Uani 1 1 d . . . . .
H7 H 0.976137 -0.082930 0.711782 0.026 Uiso 1 1 calc R . . . .
C21 C 0.5744(3) 0.5774(3) 0.88138(14) 0.0204(7) Uani 1 1 d . . . . .
H21 H 0.646185 0.544224 0.900150 0.024 Uiso 1 1 calc R . . . .
C8 C 0.7478(3) 0.0280(3) 0.63875(15) 0.0214(7) Uani 1 1 d . . . . .
C11 C 0.7797(3) 0.1738(3) 0.91369(14) 0.0191(7) Uani 1 1 d . . . . .
H11A H 0.806367 0.151837 0.872764 0.023 Uiso 1 1 calc R . . . .
H11B H 0.731115 0.110632 0.932487 0.023 Uiso 1 1 calc R . . . .
C6 C 0.9289(3) 0.2097(3) 0.65175(15) 0.0226(7) Uani 1 1 d . . . . .
H6 H 0.974048 0.246687 0.679777 0.027 Uiso 1 1 calc R . . . .
C15 C 0.6554(3) 0.3364(3) 0.97886(14) 0.0197(7) Uani 1 1 d . . . . .
H15A H 0.600994 0.418341 0.979780 0.024 Uiso 1 1 calc R . . . .
H15B H 0.606641 0.274452 0.998736 0.024 Uiso 1 1 calc R . . . .
C4 C 0.4032(3) 0.5475(3) 0.82919(15) 0.0190(7) Uani 1 1 d . . . . .
C20 C 0.3480(3) 0.3203(3) 0.94984(15) 0.0217(7) Uani 1 1 d . . . . .
H20A H 0.399952 0.322385 0.981907 0.026 Uiso 1 1 calc R . . . .
H20B H 0.321824 0.406598 0.935564 0.026 Uiso 1 1 calc R . . . .
C16 C 0.4642(3) 0.1095(3) 0.92103(16) 0.0216(7) Uani 1 1 d . . . . .
H16A H 0.513165 0.061650 0.888666 0.026 Uiso 1 1 calc R . . . .
H16B H 0.517767 0.106996 0.952824 0.026 Uiso 1 1 calc R . . . .
C36 C 0.8535(4) 0.3176(4) 0.62032(16) 0.0310(9) Uani 1 1 d . . . . .
H36A H 0.791493 0.365192 0.648789 0.037 Uiso 1 1 calc R . . . .
H36B H 0.807265 0.285204 0.591843 0.037 Uiso 1 1 calc R . . . .
C9 C 0.7857(3) -0.0886(3) 0.61376(15) 0.0214(7) Uani 1 1 d . . . . .
C37 C 1.0306(3) 0.0401(4) 0.76474(17) 0.0284(8) Uani 1 1 d . . . . .
H37A H 0.988712 0.106263 0.791048 0.034 Uiso 1 1 calc R . . . .
H37B H 1.081868 0.078291 0.732704 0.034 Uiso 1 1 calc R . . . .
C42 C 0.6475(4) 0.1082(4) 0.61739(17) 0.0320(9) Uani 1 1 d . . . . .
H42 H 0.619658 0.186206 0.634433 0.038 Uiso 1 1 calc R . . . .
C45 C 0.7222(4) -0.1192(4) 0.56919(16) 0.0273(8) Uani 1 1 d . . . . .
H45 H 0.746127 -0.198427 0.552933 0.033 Uiso 1 1 calc R . . . .
C10 C 0.8875(3) -0.1863(3) 0.63299(15) 0.0209(7) Uani 1 1 d . . . . .
C12 C 0.8952(3) 0.1752(3) 0.94535(16) 0.0235(8) Uani 1 1 d . . . . .
H12A H 0.945024 0.090970 0.945887 0.028 Uiso 1 1 calc R . . . .
H12B H 0.948057 0.231827 0.923808 0.028 Uiso 1 1 calc R . . . .
C50 C 0.8570(3) -0.2731(3) 0.67677(15) 0.0222(7) Uani 1 1 d . . . . .
C25 C 0.3736(4) 0.4201(4) 0.74671(19) 0.0343(10) Uani 1 1 d . . . . .
C32 C 1.0289(4) 0.1378(4) 0.60940(16) 0.0271(8) Uani 1 1 d . . . . .
H32A H 0.988600 0.102088 0.579686 0.033 Uiso 1 1 calc R . . . .
H32B H 1.077663 0.068905 0.630566 0.033 Uiso 1 1 calc R . . . .
C46 C 1.0091(3) -0.1993(3) 0.60516(15) 0.0232(8) Uani 1 1 d . . . . .
C5 C 0.3280(4) 0.4705(3) 0.80040(17) 0.0255(8) Uani 1 1 d . . . . .
C22 C 0.5362(3) 0.7049(3) 0.87860(15) 0.0237(8) Uani 1 1 d . . . . .
H22 H 0.581348 0.757856 0.895647 0.028 Uiso 1 1 calc R . . . .
C41 C 0.8546(4) -0.0848(4) 0.78796(16) 0.0308(9) Uani 1 1 d . . . . .
H41A H 0.794903 -0.126598 0.770431 0.037 Uiso 1 1 calc R . . . .
H41B H 0.805731 -0.022545 0.814609 0.037 Uiso 1 1 calc R . . . .
C17 C 0.3479(3) 0.0514(3) 0.94279(17) 0.0258(8) Uani 1 1 d . . . . .
H17A H 0.297794 0.048496 0.910097 0.031 Uiso 1 1 calc R . . . .
H17B H 0.373970 -0.034675 0.957261 0.031 Uiso 1 1 calc R . . . .
C49 C 0.9506(4) -0.3647(3) 0.69647(16) 0.0258(8) Uani 1 1 d . . . . .
H49 H 0.930579 -0.423236 0.726524 0.031 Uiso 1 1 calc R . . . .
C14 C 0.7705(3) 0.3410(3) 1.01039(15) 0.0235(8) Uani 1 1 d . . . . .
H14A H 0.743205 0.360470 1.051574 0.028 Uiso 1 1 calc R . . . .
H14B H 0.815276 0.407647 0.992285 0.028 Uiso 1 1 calc R . . . .
C13 C 0.8596(3) 0.2168(3) 1.00745(16) 0.0244(8) Uani 1 1 d . . . . .
H13A H 0.936439 0.224793 1.024810 0.029 Uiso 1 1 calc R . . . .
H13B H 0.818834 0.152760 1.030686 0.029 Uiso 1 1 calc R . . . .
C24 C 0.3670(3) 0.6762(3) 0.82706(16) 0.0251(8) Uani 1 1 d . . . . .
H24 H 0.295125 0.710607 0.808563 0.030 Uiso 1 1 calc R . . . .
C47 C 1.1032(4) -0.2872(4) 0.62488(16) 0.0274(8) Uani 1 1 d . . . . .
H47 H 1.187055 -0.292582 0.607198 0.033 Uiso 1 1 calc R . . . .
C18 C 0.2670(4) 0.1254(4) 0.99155(18) 0.0305(9) Uani 1 1 d . . . . .
H18A H 0.189853 0.088992 1.002807 0.037 Uiso 1 1 calc R . . . .
H18B H 0.313531 0.120080 1.026022 0.037 Uiso 1 1 calc R . . . .
C23 C 0.4323(4) 0.7547(3) 0.85101(17) 0.0275(8) Uani 1 1 d . . . . .
H23 H 0.406306 0.841919 0.848587 0.033 Uiso 1 1 calc R . . . .
C19 C 0.2319(3) 0.2614(3) 0.97218(18) 0.0295(9) Uani 1 1 d . . . . .
H19A H 0.184998 0.308096 1.005365 0.035 Uiso 1 1 calc R . . . .
H19B H 0.176415 0.267111 0.940962 0.035 Uiso 1 1 calc R . . . .
C44 C 0.6257(4) -0.0377(4) 0.54796(18) 0.0364(10) Uani 1 1 d . . . . .
H44 H 0.585490 -0.060045 0.516882 0.044 Uiso 1 1 calc R . . . .
C29 C 0.2058(4) 0.4567(4) 0.8244(2) 0.0346(10) Uani 1 1 d . . . . .
C43 C 0.5881(4) 0.0766(4) 0.57223(19) 0.0385(10) Uani 1 1 d . . . . .
H43 H 0.521705 0.133213 0.557963 0.046 Uiso 1 1 calc R . . . .
C48 C 1.0722(4) -0.3675(4) 0.67115(17) 0.0301(9) Uani 1 1 d . . . . .
H48 H 1.136744 -0.426049 0.685717 0.036 Uiso 1 1 calc R . . . .
C52 C 0.6970(4) -0.3517(4) 0.74043(19) 0.0382(10) Uani 1 1 d . . . . .
H52A H 0.720186 -0.434295 0.724376 0.057 Uiso 1 1 calc GR . . . .
H52B H 0.606228 -0.334710 0.751071 0.057 Uiso 1 1 calc GR . . . .
H52C H 0.739827 -0.348469 0.775029 0.057 Uiso 1 1 calc GR . . . .
C38 C 1.1153(4) -0.0575(4) 0.79831(19) 0.0435(12) Uani 1 1 d . . . . .
H38A H 1.163496 -0.118735 0.771002 0.052 Uiso 1 1 calc R . . . .
H38B H 1.175609 -0.016826 0.815979 0.052 Uiso 1 1 calc R . . . .
C26 C 0.3041(5) 0.3480(4) 0.7198(2) 0.0506(13) Uani 1 1 d . . . . .
H26 H 0.336352 0.311490 0.683786 0.061 Uiso 1 1 calc R . . . .
C51 C 1.1514(4) -0.1200(4) 0.53093(17) 0.0335(9) Uani 1 1 d . . . . .
H51A H 1.151153 -0.056831 0.499188 0.050 Uiso 1 1 calc GR . . . .
H51B H 1.184380 -0.201694 0.515348 0.050 Uiso 1 1 calc GR . . . .
H51C H 1.204447 -0.101709 0.559613 0.050 Uiso 1 1 calc GR . . . .
C39 C 1.0394(5) -0.1242(4) 0.84594(18) 0.0492(14) Uani 1 1 d . . . . .
H39A H 1.096332 -0.190323 0.864824 0.059 Uiso 1 1 calc R . . . .
H39B H 0.999713 -0.064721 0.875859 0.059 Uiso 1 1 calc R . . . .
C35 C 0.9398(5) 0.4032(4) 0.58875(19) 0.0449(12) Uani 1 1 d . . . . .
H35A H 0.889718 0.469096 0.566437 0.054 Uiso 1 1 calc R . . . .
H35B H 0.977801 0.443487 0.617805 0.054 Uiso 1 1 calc R . . . .
C27 C 0.1879(5) 0.3308(4) 0.7464(3) 0.0585(17) Uani 1 1 d . . . . .
H27 H 0.141592 0.279473 0.728955 0.070 Uiso 1 1 calc R . . . .
C33 C 1.1166(4) 0.2245(4) 0.57972(18) 0.0402(11) Uani 1 1 d . . . . .
H33A H 1.160422 0.256240 0.609312 0.048 Uiso 1 1 calc R . . . .
H33B H 1.180488 0.177622 0.551779 0.048 Uiso 1 1 calc R . . . .
C40 C 0.9395(5) -0.1806(4) 0.82239(18) 0.0445(12) Uani 1 1 d . . . . .
H40A H 0.888026 -0.216491 0.855071 0.053 Uiso 1 1 calc R . . . .
H40B H 0.979644 -0.248689 0.796789 0.053 Uiso 1 1 calc R . . . .
C28 C 0.1381(4) 0.3847(4) 0.7963(3) 0.0488(14) Uani 1 1 d . . . . .
H28 H 0.056267 0.373849 0.812705 0.059 Uiso 1 1 calc R . . . .
C30 C 0.5103(5) 0.4483(5) 0.6610(2) 0.0619(16) Uani 1 1 d . . . . .
H30A H 0.436287 0.491880 0.643984 0.093 Uiso 1 1 calc GR . . . .
H30B H 0.528604 0.362668 0.648327 0.093 Uiso 1 1 calc GR . . . .
H30C H 0.582102 0.490336 0.648107 0.093 Uiso 1 1 calc GR . . . .
C31 C 0.0352(4) 0.5165(5) 0.8964(3) 0.0530(14) Uani 1 1 d . . . . .
H31A H -0.019585 0.554481 0.867460 0.080 Uiso 1 1 calc GR . . . .
H31B H 0.015556 0.563240 0.932022 0.080 Uiso 1 1 calc GR . . . .
H31C H 0.022065 0.430647 0.905121 0.080 Uiso 1 1 calc GR . . . .
C53 C 0.4398(5) -0.1068(5) 0.6825(2) 0.0547(13) Uani 1 1 d . . . . .
H53A H 0.524679 -0.088630 0.668676 0.066 Uiso 1 1 calc R . . . .
H53B H 0.431479 -0.112160 0.725565 0.066 Uiso 1 1 calc R . . . .
C34 C 1.0431(5) 0.3334(4) 0.54766(18) 0.0465(12) Uani 1 1 d . . . . .
H34A H 1.100576 0.390333 0.530562 0.056 Uiso 1 1 calc R . . . .
H34B H 1.005993 0.302148 0.515561 0.056 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 As1 2.4439(4) . ?
Pd1 As2 2.4390(4) . ?
Pd1 Cl2 2.3140(9) . ?
Pd1 Cl1 2.2940(9) . ?
As1 C3 1.968(3) . ?
As1 C1 1.978(3) . ?
As1 C2 1.977(3) . ?
As2 C7 1.970(3) . ?
As2 C8 1.961(3) . ?
As2 C6 1.973(4) . ?
Cl4 C53 1.767(5) . ?
Cl3 C53 1.711(5) . ?
O4 C46 1.374(4) . ?
O4 C51 1.427(5) . ?
O3 C50 1.363(4) . ?
O3 C52 1.437(4) . ?
O1 C29 1.362(5) . ?
O1 C31 1.420(5) . ?
O2 C25 1.365(5) . ?
O2 C30 1.431(6) . ?
C3 C21 1.402(5) . ?
C3 C4 1.406(5) . ?
C1 H1 1.0000 . ?
C1 C11 1.529(5) . ?
C1 C15 1.534(4) . ?
C2 H2 1.0000 . ?
C2 C20 1.542(5) . ?
C2 C16 1.532(5) . ?
C7 H7 1.0000 . ?
C7 C37 1.527(5) . ?
C7 C41 1.532(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C8 C9 1.411(5) . ?
C8 C42 1.405(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.532(5) . ?
C6 H6 1.0000 . ?
C6 C36 1.525(5) . ?
C6 C32 1.523(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.534(5) . ?
C4 C5 1.501(5) . ?
C4 C24 1.398(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.536(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.530(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.533(6) . ?
C9 C45 1.394(5) . ?
C9 C10 1.499(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.532(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.381(5) . ?
C10 C50 1.398(5) . ?
C10 C46 1.392(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(5) . ?
C50 C49 1.405(5) . ?
C25 C5 1.393(6) . ?
C25 C26 1.398(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.534(6) . ?
C46 C47 1.386(5) . ?
C5 C29 1.409(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.534(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.530(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.380(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.535(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.381(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.530(5) . ?
C23 H23 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C44 H44 0.9500 . ?
C44 C43 1.380(6) . ?
C29 C28 1.398(6) . ?
C43 H43 0.9500 . ?
C48 H48 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.525(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.505(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.517(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.344(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.530(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

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
As2 Pd1 As1 167.921(15) . . ?
Cl2 Pd1 As1 86.01(2) . . ?
Cl2 Pd1 As2 89.22(2) . . ?
Cl1 Pd1 As1 93.50(3) . . ?
Cl1 Pd1 As2 91.19(3) . . ?
Cl1 Pd1 Cl2 179.43(3) . . ?
C3 As1 Pd1 117.83(9) . . ?
C3 As1 C1 102.96(13) . . ?
C3 As1 C2 105.02(13) . . ?
C1 As1 Pd1 104.76(10) . . ?
C2 As1 Pd1 116.92(10) . . ?
C2 As1 C1 108.17(14) . . ?
C7 As2 Pd1 106.16(10) . . ?
C7 As2 C6 105.79(15) . . ?
C8 As2 Pd1 118.46(11) . . ?
C8 As2 C7 110.65(15) . . ?
C8 As2 C6 102.79(15) . . ?
C6 As2 Pd1 112.39(11) . . ?
C46 O4 C51 117.9(3) . . ?
C50 O3 C52 116.9(3) . . ?
C29 O1 C31 117.4(4) . . ?
C25 O2 C30 116.3(4) . . ?
C21 C3 As1 119.5(2) . . ?
C21 C3 C4 118.7(3) . . ?
C4 C3 As1 121.8(2) . . ?
As1 C1 H1 105.3 . . ?
C11 C1 As1 111.6(2) . . ?
C11 C1 H1 105.3 . . ?
C11 C1 C15 110.2(3) . . ?
C15 C1 As1 118.1(2) . . ?
C15 C1 H1 105.3 . . ?
As1 C2 H2 106.4 . . ?
C20 C2 As1 114.5(2) . . ?
C20 C2 H2 106.4 . . ?
C16 C2 As1 111.9(2) . . ?
C16 C2 H2 106.4 . . ?
C16 C2 C20 110.6(3) . . ?
As2 C7 H7 108.5 . . ?
C37 C7 As2 110.6(2) . . ?
C37 C7 H7 108.5 . . ?
C37 C7 C41 111.3(3) . . ?
C41 C7 As2 109.2(2) . . ?
C41 C7 H7 108.5 . . ?
C3 C21 H21 119.4 . . ?
C22 C21 C3 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C9 C8 As2 130.0(3) . . ?
C42 C8 As2 111.7(3) . . ?
C42 C8 C9 118.2(3) . . ?
C1 C11 H11A 109.7 . . ?
C1 C11 H11B 109.7 . . ?
C1 C11 C12 109.8(3) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
As2 C6 H6 106.7 . . ?
C36 C6 As2 111.8(3) . . ?
C36 C6 H6 106.7 . . ?
C32 C6 As2 113.8(2) . . ?
C32 C6 H6 106.7 . . ?
C32 C6 C36 110.7(3) . . ?
C1 C15 H15A 109.8 . . ?
C1 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C14 C15 C1 109.6(3) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C3 C4 C5 123.2(3) . . ?
C24 C4 C3 118.8(3) . . ?
C24 C4 C5 117.9(3) . . ?
C2 C20 H20A 109.8 . . ?
C2 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C19 C20 C2 109.5(3) . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C2 C16 H16A 109.7 . . ?
C2 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 C2 109.8(3) . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C6 C36 H36A 109.5 . . ?
C6 C36 H36B 109.5 . . ?
C6 C36 C35 110.6(4) . . ?
H36A C36 H36B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C8 C9 C10 124.8(3) . . ?
C45 C9 C8 118.8(3) . . ?
C45 C9 C10 116.3(3) . . ?
C7 C37 H37A 109.7 . . ?
C7 C37 H37B 109.7 . . ?
C7 C37 C38 110.0(3) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C8 C42 H42 119.1 . . ?
C43 C42 C8 121.8(4) . . ?
C43 C42 H42 119.1 . . ?
C9 C45 H45 119.0 . . ?
C44 C45 C9 122.0(4) . . ?
C44 C45 H45 119.0 . . ?
C50 C10 C9 118.9(3) . . ?
C46 C10 C9 121.7(3) . . ?
C46 C10 C50 119.2(3) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 111.9(3) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
O3 C50 C10 115.2(3) . . ?
O3 C50 C49 124.5(3) . . ?
C10 C50 C49 120.4(3) . . ?
O2 C25 C5 115.5(3) . . ?
O2 C25 C26 123.9(4) . . ?
C5 C25 C26 120.6(4) . . ?
C6 C32 H32A 109.7 . . ?
C6 C32 H32B 109.7 . . ?
C6 C32 C33 109.8(3) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
O4 C46 C10 115.1(3) . . ?
O4 C46 C47 124.0(3) . . ?
C47 C46 C10 120.9(3) . . ?
C25 C5 C4 120.4(4) . . ?
C25 C5 C29 118.6(4) . . ?
C29 C5 C4 120.8(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C7 C41 H41A 109.5 . . ?
C7 C41 H41B 109.5 . . ?
C7 C41 C40 110.7(3) . . ?
H41A C41 H41B 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.4(3) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C50 C49 H49 120.8 . . ?
C48 C49 C50 118.4(3) . . ?
C48 C49 H49 120.8 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C15 C14 C13 111.0(3) . . ?
H14A C14 H14B 108.0 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C12 C13 C14 112.1(3) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C4 C24 H24 119.0 . . ?
C23 C24 C4 122.1(3) . . ?
C23 C24 H24 119.0 . . ?
C46 C47 H47 120.7 . . ?
C46 C47 C48 118.6(4) . . ?
C48 C47 H47 120.7 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.0(3) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 C20 111.9(3) . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H44 120.2 . . ?
O1 C29 C5 115.8(3) . . ?
O1 C29 C28 124.8(4) . . ?
C28 C29 C5 119.3(5) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C49 C48 C47 122.0(4) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
O3 C52 H52A 109.5 . . ?
O3 C52 H52B 109.5 . . ?
O3 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.5(4) . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(5) . . ?
C27 C26 H26 120.6 . . ?
O4 C51 H51A 109.5 . . ?
O4 C51 H51B 109.5 . . ?
O4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 112.0(3) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C34 C35 C36 112.0(4) . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(4) . . ?
C28 C27 H27 119.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 C32 110.8(4) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 C41 111.9(4) . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.7 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl4 C53 H53A 109.3 . . ?
Cl4 C53 H53B 109.3 . . ?
Cl3 C53 Cl4 111.5(3) . . ?
Cl3 C53 H53A 109.3 . . ?
Cl3 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C35 C34 C33 110.8(3) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?

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
As1 C3 C21 C22 179.1(3) . . . . ?
As1 C3 C4 C5 -0.3(5) . . . . ?
As1 C3 C4 C24 -179.1(3) . . . . ?
As1 C1 C11 C12 167.2(2) . . . . ?
As1 C1 C15 C14 -169.5(2) . . . . ?
As1 C2 C20 C19 174.2(2) . . . . ?
As1 C2 C16 C17 -171.9(2) . . . . ?
As2 C7 C37 C38 178.5(3) . . . . ?
As2 C7 C41 C40 -178.5(3) . . . . ?
As2 C8 C9 C45 -176.3(3) . . . . ?
As2 C8 C9 C10 6.1(6) . . . . ?
As2 C8 C42 C43 175.4(3) . . . . ?
As2 C6 C36 C35 175.2(3) . . . . ?
As2 C6 C32 C33 -174.5(3) . . . . ?
O4 C46 C47 C48 -176.5(3) . . . . ?
O3 C50 C49 C48 179.5(3) . . . . ?
O1 C29 C28 C27 177.8(4) . . . . ?
O2 C25 C5 C4 -1.3(5) . . . . ?
O2 C25 C5 C29 173.2(3) . . . . ?
O2 C25 C26 C27 -176.7(4) . . . . ?
C3 C21 C22 C23 -0.5(5) . . . . ?
C3 C4 C5 C25 -75.4(5) . . . . ?
C3 C4 C5 C29 110.2(4) . . . . ?
C3 C4 C24 C23 0.5(5) . . . . ?
C1 C11 C12 C13 55.6(4) . . . . ?
C1 C15 C14 C13 -57.0(4) . . . . ?
C2 C20 C19 C18 56.2(4) . . . . ?
C2 C16 C17 C18 -57.4(4) . . . . ?
C7 C37 C38 C39 -55.9(5) . . . . ?
C7 C41 C40 C39 54.4(5) . . . . ?
C21 C3 C4 C5 178.5(3) . . . . ?
C21 C3 C4 C24 -0.2(5) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C8 C9 C45 C44 1.6(6) . . . . ?
C8 C9 C10 C50 89.1(4) . . . . ?
C8 C9 C10 C46 -96.4(4) . . . . ?
C8 C42 C43 C44 1.5(7) . . . . ?
C11 C1 C15 C14 60.6(4) . . . . ?
C11 C12 C13 C14 -52.9(4) . . . . ?
C6 C36 C35 C34 54.9(5) . . . . ?
C6 C32 C33 C34 -58.2(4) . . . . ?
C15 C1 C11 C12 -59.5(4) . . . . ?
C15 C14 C13 C12 53.6(4) . . . . ?
C4 C3 C21 C22 0.2(5) . . . . ?
C4 C5 C29 O1 0.7(5) . . . . ?
C4 C5 C29 C28 179.7(3) . . . . ?
C4 C24 C23 C22 -0.7(6) . . . . ?
C20 C2 C16 C17 59.2(4) . . . . ?
C16 C2 C20 C19 -58.3(4) . . . . ?
C16 C17 C18 C19 55.2(4) . . . . ?
C36 C6 C32 C33 58.6(4) . . . . ?
C36 C35 C34 C33 -54.6(5) . . . . ?
C9 C8 C42 C43 -1.5(6) . . . . ?
C9 C45 C44 C43 -1.6(7) . . . . ?
C9 C10 C50 O3 0.9(5) . . . . ?
C9 C10 C50 C49 -178.9(3) . . . . ?
C9 C10 C46 O4 -2.3(5) . . . . ?
C9 C10 C46 C47 177.6(3) . . . . ?
C37 C7 C41 C40 -56.1(4) . . . . ?
C37 C38 C39 C40 55.0(5) . . . . ?
C42 C8 C9 C45 0.0(5) . . . . ?
C42 C8 C9 C10 -177.6(3) . . . . ?
C45 C9 C10 C50 -88.6(4) . . . . ?
C45 C9 C10 C46 86.0(4) . . . . ?
C45 C44 C43 C42 0.1(7) . . . . ?
C10 C9 C45 C44 179.4(4) . . . . ?
C10 C50 C49 C48 -0.7(5) . . . . ?
C10 C46 C47 C48 3.7(5) . . . . ?
C50 C10 C46 O4 172.2(3) . . . . ?
C50 C10 C46 C47 -7.9(5) . . . . ?
C50 C49 C48 C47 -3.6(6) . . . . ?
C25 C5 C29 O1 -173.8(3) . . . . ?
C25 C5 C29 C28 5.2(5) . . . . ?
C25 C26 C27 C28 2.2(7) . . . . ?
C32 C6 C36 C35 -56.8(4) . . . . ?
C32 C33 C34 C35 56.2(5) . . . . ?
C46 C10 C50 O3 -173.8(3) . . . . ?
C46 C10 C50 C49 6.4(5) . . . . ?
C46 C47 C48 C49 2.2(6) . . . . ?
C5 C4 C24 C23 -178.3(3) . . . . ?
C5 C25 C26 C27 2.0(6) . . . . ?
C5 C29 C28 C27 -1.2(6) . . . . ?
C41 C7 C37 C38 56.9(4) . . . . ?
C17 C18 C19 C20 -54.9(4) . . . . ?
C24 C4 C5 C25 103.3(4) . . . . ?
C24 C4 C5 C29 -71.0(5) . . . . ?
C52 O3 C50 C10 176.7(3) . . . . ?
C52 O3 C50 C49 -3.5(5) . . . . ?
C38 C39 C40 C41 -54.0(5) . . . . ?
C26 C25 C5 C4 179.8(3) . . . . ?
C26 C25 C5 C29 -5.7(6) . . . . ?
C26 C27 C28 C29 -2.7(7) . . . . ?
C51 O4 C46 C10 174.3(3) . . . . ?
C51 O4 C46 C47 -5.6(5) . . . . ?
C30 O2 C25 C5 -152.9(4) . . . . ?
C30 O2 C25 C26 25.9(6) . . . . ?
C31 O1 C29 C5 174.0(3) . . . . ?
C31 O1 C29 C28 -5.0(6) . . . . ?

_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 0.500 0.500 203.3 39.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.890
####################################################################### 
# 
# 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_PdCl2(L11)2
_database_code_depnum_ccdc_archive 'CCDC 2232897'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-12-26 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2021-08-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H62 As2 Cl2 O4 Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H66 As2 Cl6 O4 Pd'
_chemical_formula_weight         1199.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOAsPdCl
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'
As As 0.0499 2.0058 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4318(8)
_cell_length_b                   11.5359(5)
_cell_length_c                   11.5689(6)
_cell_angle_alpha                83.456(4)
_cell_angle_beta                 63.747(6)
_cell_angle_gamma                80.103(5)
_cell_volume                     1346.68(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2919
_cell_measurement_temperature    77
_cell_measurement_theta_max      31.0570
_cell_measurement_theta_min      2.9610
_shelx_estimated_absorpt_T_max   0.646
_shelx_estimated_absorpt_T_min   0.422
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 -1 0.2126
-2 -1 2 0.0721
-2 1 -2 0.1377
2 -1 2 0.1147
-1 -2 0 0.2390
0 -1 -2 0.1937
0 1 2 0.0801

_exptl_crystal_size_max          0.549
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.252
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9919 2.0054 -1.0053 -0.1456 0.0679 0.1350
-1.9877 -1.0026 2.0082 0.2077 -0.0918 -0.0733
-2.0007 1.0001 -1.9910 -0.0772 -0.1492 0.0207
2.0007 -1.0001 1.9910 0.0772 0.1492 -0.0207
-0.9984 -2.0053 0.0002 0.0448 -0.0092 -0.1268
-0.0078 -1.0034 -2.0037 -0.1303 0.0224 -0.0667
0.0078 1.0034 2.0037 0.1303 -0.0224 0.0667

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8205
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.532
_diffrn_ambient_temperature      77
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 116.00   0.40    2.50    --   30.00  54.00 -60.00   65
  2  ω    -73.00  33.00   0.40    2.50    --   30.00  54.00-180.00  265
  3  ω    -71.00  33.00   0.40    2.50    --   30.00  54.00  60.00  260
  4  ω    -67.00  34.20   0.40    2.50    --   30.00  54.00 -60.00  253
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0324015000
_diffrn_orient_matrix_UB_12      -0.0062065000
_diffrn_orient_matrix_UB_13      0.0682399000
_diffrn_orient_matrix_UB_21      0.0604468000
_diffrn_orient_matrix_UB_22      -0.0255089000
_diffrn_orient_matrix_UB_23      0.0013752000
_diffrn_orient_matrix_UB_31      0.0131613000
_diffrn_orient_matrix_UB_32      0.0566887000
_diffrn_orient_matrix_UB_33      0.0048515000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4320
_reflns_number_total             5513
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C8(H8A,H8B), C4(H4A,H4B), C9(H9A,H9B), C10(H10A,
 H10B), C6(H6A,H6B), C5(H5A,H5B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C19(H19), C14(H14), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.000000 0.500000 0.500000 0.01126(8) Uani 1 2 d S . P . .
As1 As 0.20293(3) 0.37361(2) 0.37961(3) 0.01096(8) Uani 1 1 d . . . . .
Cl1 Cl 0.10259(7) 0.66602(6) 0.45135(8) 0.01991(17) Uani 1 1 d . . . . .
Cl2 Cl -0.22562(10) 0.38839(9) 0.23744(10) 0.0441(3) Uani 1 1 d . . . . .
Cl3 Cl -0.25685(11) 0.15794(9) 0.36248(13) 0.0659(4) Uani 1 1 d . . . . .
O1 O 0.5004(2) 0.22667(17) 0.0767(2) 0.0186(5) Uani 1 1 d . . . . .
O2 O 0.1149(2) 0.05218(18) 0.2800(2) 0.0240(5) Uani 1 1 d . . . . .
C3 C 0.1870(3) 0.3450(2) 0.2249(3) 0.0113(6) Uani 1 1 d . . . . .
C12 C 0.1250(3) 0.4435(3) 0.1828(3) 0.0151(6) Uani 1 1 d . . . . .
H12 H 0.089791 0.510659 0.234167 0.018 Uiso 1 1 calc R U . . .
C16 C 0.2367(3) 0.2451(2) 0.1497(3) 0.0127(6) Uani 1 1 d . . . . .
C1 C 0.2216(3) 0.2320(2) 0.4849(3) 0.0132(6) Uani 1 1 d . . . . .
H1 H 0.160793 0.178004 0.487223 0.016 Uiso 1 1 calc R U . . .
C17 C 0.3111(3) 0.1351(2) 0.1793(3) 0.0140(6) Uani 1 1 d . . . . .
C7 C 0.1773(3) 0.2688(3) 0.6245(3) 0.0176(7) Uani 1 1 d . . . . .
H7A H 0.200390 0.347614 0.624549 0.021 Uiso 1 1 calc R U . . .
H7B H 0.081166 0.269857 0.675637 0.021 Uiso 1 1 calc R U . . .
C2 C 0.3734(3) 0.4313(2) 0.3036(3) 0.0134(6) Uani 1 1 d . . . . .
H2 H 0.442226 0.362339 0.266698 0.016 Uiso 1 1 calc R U . . .
C13 C 0.1130(3) 0.4469(3) 0.0688(3) 0.0167(7) Uani 1 1 d . . . . .
H13 H 0.073155 0.516533 0.040810 0.020 Uiso 1 1 calc R U . . .
C18 C 0.4475(3) 0.1258(2) 0.1347(3) 0.0150(6) Uani 1 1 d . . . . .
C22 C 0.2489(3) 0.0359(3) 0.2402(3) 0.0165(7) Uani 1 1 d . . . . .
C15 C 0.2192(3) 0.2483(2) 0.0373(3) 0.0156(6) Uani 1 1 d . . . . .
H15 H 0.249229 0.179956 -0.012220 0.019 Uiso 1 1 calc R U . . .
C19 C 0.5208(3) 0.0199(3) 0.1500(3) 0.0174(7) Uani 1 1 d . . . . .
H19 H 0.613547 0.013734 0.119105 0.021 Uiso 1 1 calc R U . . .
C11 C 0.3899(3) 0.5239(3) 0.1927(3) 0.0171(7) Uani 1 1 d . . . . .
H11A H 0.410508 0.486562 0.111753 0.020 Uiso 1 1 calc R U . . .
H11B H 0.309653 0.582198 0.214226 0.020 Uiso 1 1 calc R U . . .
C14 C 0.1594(3) 0.3481(3) -0.0041(3) 0.0173(7) Uani 1 1 d . . . . .
H14 H 0.150354 0.348650 -0.081914 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4081(3) 0.4868(3) 0.3980(3) 0.0169(7) Uani 1 1 d . . . . .
H8A H 0.468254 0.429808 0.424141 0.020 Uiso 1 1 calc R U . . .
H8B H 0.327538 0.511561 0.476199 0.020 Uiso 1 1 calc R U . . .
C20 C 0.4555(3) -0.0755(3) 0.2110(3) 0.0205(7) Uani 1 1 d . . . . .
H20 H 0.504802 -0.147709 0.221529 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3607(3) 0.1598(3) 0.4460(3) 0.0188(7) Uani 1 1 d . . . . .
H4A H 0.362069 0.079518 0.422516 0.023 Uiso 1 1 calc R U . . .
H4B H 0.427631 0.199020 0.371501 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3203(3) -0.0694(3) 0.2572(3) 0.0202(7) Uani 1 1 d . . . . .
H21 H 0.277263 -0.135881 0.299789 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4762(3) 0.5949(3) 0.3227(3) 0.0204(7) Uani 1 1 d . . . . .
H9A H 0.417164 0.669056 0.355397 0.024 Uiso 1 1 calc R U . . .
H9B H 0.558429 0.595476 0.331357 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5061(3) 0.5812(3) 0.1814(3) 0.0210(7) Uani 1 1 d . . . . .
H10A H 0.509588 0.658669 0.134209 0.025 Uiso 1 1 calc R U . . .
H10B H 0.590574 0.530071 0.136798 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2534(3) 0.1740(3) 0.6778(3) 0.0219(7) Uani 1 1 d . . . . .
H6A H 0.258982 0.201718 0.752899 0.026 Uiso 1 1 calc R U . . .
H6B H 0.211758 0.101013 0.703791 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3886(3) 0.1542(3) 0.5646(3) 0.0253(8) Uani 1 1 d . . . . .
H5A H 0.436519 0.076496 0.574366 0.030 Uiso 1 1 calc R U . . .
H5B H 0.441647 0.216325 0.557632 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6380(3) 0.2247(3) 0.0358(3) 0.0245(8) Uani 1 1 d . . . . .
H23A H 0.687163 0.167382 -0.031359 0.037 Uiso 1 1 calc R U . . .
H23B H 0.659066 0.202380 0.109416 0.037 Uiso 1 1 calc R U . . .
H23C H 0.662282 0.303111 0.001213 0.037 Uiso 1 1 calc R U . . .
C24 C 0.0484(3) -0.0479(3) 0.3391(4) 0.0317(9) Uani 1 1 d . . . . .
H24A H 0.082402 -0.110719 0.277483 0.048 Uiso 1 1 calc R U . . .
H24B H -0.046225 -0.025745 0.364928 0.048 Uiso 1 1 calc R U . . .
H24C H 0.063313 -0.075747 0.415302 0.048 Uiso 1 1 calc R U . . .
C25 C -0.1474(3) 0.2613(3) 0.2868(3) 0.0304(8) Uani 1 1 d . . . . .
H25A H -0.070534 0.226710 0.210866 0.036 Uiso 1 1 calc R U . . .
H25B H -0.115381 0.282514 0.347269 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 As1 2.4267(3) 2_566 ?
Pd1 As1 2.4267(4) . ?
Pd1 Cl1 2.3028(7) . ?
Pd1 Cl1 2.3028(7) 2_566 ?
As1 C3 1.947(3) . ?
As1 C1 1.964(3) . ?
As1 C2 1.952(3) . ?
Cl2 C25 1.756(3) . ?
Cl3 C25 1.749(4) . ?
O1 C18 1.370(3) . ?
O1 C23 1.424(3) . ?
O2 C22 1.376(4) . ?
O2 C24 1.428(4) . ?
C3 C12 1.390(4) . ?
C3 C16 1.404(4) . ?
C12 C13 1.381(4) . ?
C16 C17 1.497(4) . ?
C16 C15 1.396(4) . ?
C1 C7 1.550(4) . ?
C1 C4 1.557(4) . ?
C17 C18 1.397(4) . ?
C17 C22 1.401(4) . ?
C7 C6 1.525(4) . ?
C2 C11 1.538(4) . ?
C2 C8 1.546(4) . ?
C13 C14 1.381(4) . ?
C18 C19 1.398(4) . ?
C22 C21 1.388(4) . ?
C15 C14 1.384(4) . ?
C19 C20 1.381(4) . ?
C11 C10 1.531(4) . ?
C8 C9 1.551(4) . ?
C20 C21 1.385(4) . ?
C4 C5 1.532(4) . ?
C9 C10 1.536(4) . ?
C6 C5 1.521(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As1 Pd1 As1 180.0 2_566 . ?
Cl1 Pd1 As1 86.63(2) 2_566 . ?
Cl1 Pd1 As1 93.37(2) 2_566 2_566 ?
Cl1 Pd1 As1 93.37(2) . . ?
Cl1 Pd1 As1 86.63(2) . 2_566 ?
Cl1 Pd1 Cl1 180.0 . 2_566 ?
C3 As1 Pd1 103.35(8) . . ?
C3 As1 C1 115.08(12) . . ?
C3 As1 C2 100.73(12) . . ?
C1 As1 Pd1 110.27(8) . . ?
C2 As1 Pd1 121.70(8) . . ?
C2 As1 C1 105.79(12) . . ?
C18 O1 C23 117.5(2) . . ?
C22 O2 C24 116.6(2) . . ?
C12 C3 As1 112.1(2) . . ?
C12 C3 C16 118.6(3) . . ?
C16 C3 As1 129.1(2) . . ?
C13 C12 C3 122.2(3) . . ?
C3 C16 C17 124.6(3) . . ?
C15 C16 C3 118.5(3) . . ?
C15 C16 C17 116.8(2) . . ?
C7 C1 As1 108.40(18) . . ?
C7 C1 C4 105.3(2) . . ?
C4 C1 As1 118.5(2) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 C22 118.5(3) . . ?
C22 C17 C16 121.2(3) . . ?
C6 C7 C1 103.8(2) . . ?
C11 C2 As1 113.6(2) . . ?
C11 C2 C8 105.7(2) . . ?
C8 C2 As1 115.61(19) . . ?
C12 C13 C14 119.3(3) . . ?
O1 C18 C17 114.8(3) . . ?
O1 C18 C19 124.3(3) . . ?
C17 C18 C19 120.9(3) . . ?
O2 C22 C17 114.9(3) . . ?
O2 C22 C21 124.0(3) . . ?
C21 C22 C17 121.1(3) . . ?
C14 C15 C16 121.8(3) . . ?
C20 C19 C18 118.6(3) . . ?
C10 C11 C2 102.6(2) . . ?
C13 C14 C15 119.4(3) . . ?
C2 C8 C9 105.5(2) . . ?
C19 C20 C21 122.1(3) . . ?
C5 C4 C1 105.9(2) . . ?
C20 C21 C22 118.7(3) . . ?
C10 C9 C8 105.4(2) . . ?
C11 C10 C9 103.1(2) . . ?
C5 C6 C7 103.1(2) . . ?
C6 C5 C4 104.7(3) . . ?
Cl3 C25 Cl2 110.36(19) . . ?

_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 0.000 0.000 0.000 124.3 34.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.384
_oxdiff_exptl_absorpt_empirical_full_min 0.816
