# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1m-Pd
_database_code_depnum_ccdc_archive 'CCDC 2087271'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_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         'C36 H66 As2 Cl2 Pd'
_chemical_formula_sum            'C36 H66 As2 Cl2 Pd'
_chemical_formula_weight         826.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         Pd1Cl2As2C36H66
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'
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                   9.8187(6)
_cell_length_b                   10.2351(7)
_cell_length_c                   10.7679(10)
_cell_angle_alpha                112.662(7)
_cell_angle_beta                 107.773(6)
_cell_angle_gamma                91.967(5)
_cell_volume                     936.60(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3741
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.3680
_cell_measurement_theta_min      3.3530
_shelx_estimated_absorpt_T_max   0.595
_shelx_estimated_absorpt_T_min   0.350
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.399
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.1908
0 1 1 0.1253
2 1 0 0.1738
2 0 -1 0.2585
-2 0 1 0.1943
0 -1 -2 0.2104
0 1 2 0.1330
0 1 -2 0.2445
0 -1 2 0.2054
-1 0 0 0.1792
1 0 0 0.1720
0 1 0 0.0946
0 -1 0 0.1485

_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.24
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
-0.0010 -0.9978 -1.0025 -0.0125 0.1157 -0.0537
0.0010 0.9978 1.0025 0.0125 -0.1157 0.0537
1.9983 1.0004 0.0006 0.0126 -0.0395 0.1785
1.9973 0.0026 -1.0019 0.0001 0.0762 0.1248
-1.9973 -0.0026 1.0019 -0.0001 -0.0762 -0.1248
-0.0016 -0.9966 -2.0029 -0.0593 0.1721 -0.0741
0.0016 0.9966 2.0029 0.0593 -0.1721 0.0741
-0.0006 1.0014 -1.9988 -0.1280 0.0534 -0.0075
0.0006 -1.0014 1.9988 0.1280 -0.0534 0.0075
-0.9989 -0.0007 0.0007 -0.0235 -0.0099 -0.0726
0.9989 0.0007 -0.0007 0.0235 0.0099 0.0726
0.0005 0.9990 0.0020 -0.0344 -0.0594 0.0333
-0.0005 -0.9990 -0.0020 0.0344 0.0594 -0.0333

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5696
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.831
_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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     87.00 114.00   1.00    1.00    --   30.00  54.00 -60.00   27
  2  ω    -73.00  32.00   1.00    1.00    --   30.00  54.00-180.00  105
  3  ω    -73.00  33.00   1.00    1.00    --   30.00  54.00  60.00  106
  4  ω    -69.00  31.00   1.00    1.00    --   30.00  54.00 -60.00  100
;
_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      0.0235635000
_diffrn_orient_matrix_UB_12      -0.0345001000
_diffrn_orient_matrix_UB_13      0.0467500000
_diffrn_orient_matrix_UB_21      0.0099208000
_diffrn_orient_matrix_UB_22      -0.0593042000
_diffrn_orient_matrix_UB_23      -0.0564284000
_diffrn_orient_matrix_UB_31      0.0726525000
_diffrn_orient_matrix_UB_32      0.0332619000
_diffrn_orient_matrix_UB_33      0.0203868000
_diffrn_oxdiff_digest_frames     
;
01c1a3dd57f70dcd9eb1b8e742a4ffdb860033846a6
;
_diffrn_oxdiff_digest_hkl        
;
01b09f27be283d5dea91e4f6eb5cbdf219d450
;
_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                3415
_reflns_number_total             3830
_reflns_odcompleteness_completeness 99.84
_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.
 
 _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         0.580
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.047
_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)+(0.0164P)²+0.5191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C1(H1), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C12(H12A,H12B), C14(H14A,H14B), C8(H8A,H8B), C11(H11A,H11B),
 C10(H10A,H10B), C6(H6A,H6B), C15(H15A,H15B), C2(H2A,H2B), C5(H5A,H5B), C9(H9A,
 H9B), C3(H3A,H3B), C17(H17A,H17B), C4(H4A,H4B), C16(H16A,H16B)
;
_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 1.000000 0.500000 1.000000 0.00960(7) Uani 1 2 d S T P . .
As1 As 0.79150(2) 0.47059(2) 0.79322(2) 0.00995(7) Uani 1 1 d . . . . .
Cl1 Cl 1.14580(6) 0.58055(6) 0.90261(6) 0.01733(12) Uani 1 1 d . . . . .
C13 C 0.6119(2) 0.3580(2) 0.7730(2) 0.0123(4) Uani 1 1 d . . . . .
H13 H 0.610624 0.387823 0.872644 0.015 Uiso 1 1 calc R . . . .
C1 C 0.8315(2) 0.3919(2) 0.6122(2) 0.0129(4) Uani 1 1 d . . . . .
H1 H 0.906365 0.466723 0.620942 0.016 Uiso 1 1 calc R . . . .
C7 C 0.7322(2) 0.6558(2) 0.8015(2) 0.0129(4) Uani 1 1 d . . . . .
H7 H 0.638514 0.634369 0.720912 0.015 Uiso 1 1 calc R . . . .
C18 C 0.6155(2) 0.1960(2) 0.7169(3) 0.0163(5) Uani 1 1 d . . . . .
H18A H 0.611435 0.158583 0.615996 0.020 Uiso 1 1 calc R . . . .
H18B H 0.707428 0.179156 0.774404 0.020 Uiso 1 1 calc R . . . .
C12 C 0.8442(3) 0.7487(2) 0.7830(3) 0.0174(5) Uani 1 1 d . . . . .
H12A H 0.939722 0.766188 0.858145 0.021 Uiso 1 1 calc R . . . .
H12B H 0.854684 0.696616 0.688494 0.021 Uiso 1 1 calc R . . . .
C14 C 0.4690(2) 0.3866(2) 0.6885(3) 0.0169(5) Uani 1 1 d . . . . .
H14A H 0.460647 0.353290 0.586651 0.020 Uiso 1 1 calc R . . . .
H14B H 0.467385 0.491095 0.727178 0.020 Uiso 1 1 calc R . . . .
C8 C 0.7053(3) 0.7365(2) 0.9433(2) 0.0170(5) Uani 1 1 d . . . . .
H8A H 0.628039 0.676849 0.949319 0.020 Uiso 1 1 calc R . . . .
H8B H 0.794973 0.753323 1.025072 0.020 Uiso 1 1 calc R . . . .
C11 C 0.7977(3) 0.8930(2) 0.7934(3) 0.0191(5) Uani 1 1 d . . . . .
H11A H 0.706804 0.876019 0.712811 0.023 Uiso 1 1 calc R . . . .
H11B H 0.873677 0.952703 0.785973 0.023 Uiso 1 1 calc R . . . .
C10 C 0.7734(3) 0.9732(2) 0.9362(3) 0.0190(5) Uani 1 1 d . . . . .
H10A H 0.866186 0.996931 1.016618 0.023 Uiso 1 1 calc R . . . .
H10B H 0.740177 1.064347 0.939529 0.023 Uiso 1 1 calc R . . . .
C6 C 0.9011(2) 0.2566(2) 0.5905(2) 0.0167(5) Uani 1 1 d . . . . .
H6A H 0.830637 0.176357 0.576711 0.020 Uiso 1 1 calc R . . . .
H6B H 0.986736 0.274838 0.676529 0.020 Uiso 1 1 calc R . . . .
C15 C 0.3405(3) 0.3072(3) 0.6992(3) 0.0213(5) Uani 1 1 d . . . . .
H15A H 0.344953 0.346315 0.800220 0.026 Uiso 1 1 calc R . . . .
H15B H 0.248422 0.323798 0.641473 0.026 Uiso 1 1 calc R . . . .
C2 C 0.7017(2) 0.3699(2) 0.4782(2) 0.0150(5) Uani 1 1 d . . . . .
H2A H 0.625709 0.291562 0.459281 0.018 Uiso 1 1 calc R . . . .
H2B H 0.659530 0.458955 0.494549 0.018 Uiso 1 1 calc R . . . .
C5 C 0.9479(3) 0.2160(3) 0.4580(2) 0.0198(5) Uani 1 1 d . . . . .
H5A H 1.026558 0.291933 0.477348 0.024 Uiso 1 1 calc R . . . .
H5B H 0.986928 0.125183 0.440708 0.024 Uiso 1 1 calc R . . . .
C9 C 0.6597(3) 0.8807(2) 0.9528(3) 0.0185(5) Uani 1 1 d . . . . .
H9A H 0.647682 0.932853 1.046544 0.022 Uiso 1 1 calc R . . . .
H9B H 0.565046 0.863295 0.876488 0.022 Uiso 1 1 calc R . . . .
C3 C 0.7516(3) 0.3316(3) 0.3486(2) 0.0185(5) Uani 1 1 d . . . . .
H3A H 0.667066 0.314465 0.262091 0.022 Uiso 1 1 calc R . . . .
H3B H 0.822023 0.413233 0.365009 0.022 Uiso 1 1 calc R . . . .
C17 C 0.4864(3) 0.1163(3) 0.7262(3) 0.0241(6) Uani 1 1 d . . . . .
H17A H 0.487345 0.011714 0.685306 0.029 Uiso 1 1 calc R . . . .
H17B H 0.496052 0.147246 0.828159 0.029 Uiso 1 1 calc R . . . .
C4 C 0.8224(3) 0.1974(3) 0.3237(2) 0.0197(5) Uani 1 1 d . . . . .
H4A H 0.748961 0.113480 0.296873 0.024 Uiso 1 1 calc R . . . .
H4B H 0.858895 0.178530 0.243352 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3422(3) 0.1457(3) 0.6455(3) 0.0240(5) Uani 1 1 d . . . . .
H16A H 0.261731 0.098367 0.659243 0.029 Uiso 1 1 calc R . . . .
H16B H 0.326882 0.104560 0.541728 0.029 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 2.4286(3) . ?
Pd1 As1 2.4285(3) 2_767 ?
Pd1 Cl1 2.3088(5) . ?
Pd1 Cl1 2.3088(5) 2_767 ?
As1 C13 1.979(2) . ?
As1 C1 1.970(2) . ?
As1 C7 1.979(2) . ?
C13 H13 1.0000 . ?
C13 C18 1.536(3) . ?
C13 C14 1.529(3) . ?
C1 H1 1.0000 . ?
C1 C6 1.533(3) . ?
C1 C2 1.537(3) . ?
C7 H7 1.0000 . ?
C7 C12 1.536(3) . ?
C7 C8 1.541(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.534(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.534(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.535(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.532(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.535(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.535(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.542(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.533(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.526(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.527(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 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
As1 Pd1 As1 180.0 2_767 . ?
Cl1 Pd1 As1 91.351(16) 2_767 . ?
Cl1 Pd1 As1 88.649(16) 2_767 2_767 ?
Cl1 Pd1 As1 91.351(16) . 2_767 ?
Cl1 Pd1 As1 88.649(16) . . ?
Cl1 Pd1 Cl1 180.0 2_767 . ?
C13 As1 Pd1 114.49(6) . . ?
C13 As1 C7 102.97(9) . . ?
C1 As1 Pd1 112.85(6) . . ?
C1 As1 C13 109.93(9) . . ?
C1 As1 C7 103.00(9) . . ?
C7 As1 Pd1 112.58(6) . . ?
As1 C13 H13 105.6 . . ?
C18 C13 As1 112.24(14) . . ?
C18 C13 H13 105.6 . . ?
C14 C13 As1 116.16(15) . . ?
C14 C13 H13 105.6 . . ?
C14 C13 C18 110.60(18) . . ?
As1 C1 H1 105.6 . . ?
C6 C1 As1 113.38(14) . . ?
C6 C1 H1 105.6 . . ?
C6 C1 C2 111.35(18) . . ?
C2 C1 As1 114.53(15) . . ?
C2 C1 H1 105.6 . . ?
As1 C7 H7 107.9 . . ?
C12 C7 As1 112.01(15) . . ?
C12 C7 H7 107.9 . . ?
C12 C7 C8 111.25(18) . . ?
C8 C7 As1 109.61(14) . . ?
C8 C7 H7 107.9 . . ?
C13 C18 H18A 109.6 . . ?
C13 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 C13 110.24(19) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 C7 111.03(19) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C13 C14 C15 110.01(18) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.71(18) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 C10 110.67(19) . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C9 C10 C11 110.57(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C1 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
C1 C6 C5 109.43(18) . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.3(2) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.75(18) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C4 C5 C6 112.27(19) . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C8 C9 C10 111.02(19) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.09(18) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 C18 111.49(19) . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C5 C4 C3 111.10(19) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 C15 110.9(2) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 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 C13 C18 C17 170.80(16) . . . . ?
As1 C13 C14 C15 -172.45(16) . . . . ?
As1 C1 C6 C5 -172.02(15) . . . . ?
As1 C1 C2 C3 171.04(15) . . . . ?
As1 C7 C12 C11 -178.63(15) . . . . ?
As1 C7 C8 C9 179.80(15) . . . . ?
C13 C18 C17 C16 56.2(3) . . . . ?
C13 C14 C15 C16 -57.2(3) . . . . ?
C1 C6 C5 C4 -55.2(3) . . . . ?
C1 C2 C3 C4 57.3(2) . . . . ?
C7 C12 C11 C10 56.4(3) . . . . ?
C7 C8 C9 C10 -56.3(3) . . . . ?
C18 C13 C14 C15 58.1(2) . . . . ?
C18 C17 C16 C15 -55.2(3) . . . . ?
C12 C7 C8 C9 55.4(2) . . . . ?
C12 C11 C10 C9 -57.2(3) . . . . ?
C14 C13 C18 C17 -57.7(2) . . . . ?
C14 C15 C16 C17 55.7(3) . . . . ?
C8 C7 C12 C11 -55.6(3) . . . . ?
C11 C10 C9 C8 57.4(3) . . . . ?
C6 C1 C2 C3 -58.7(2) . . . . ?
C6 C5 C4 C3 54.9(3) . . . . ?
C2 C1 C6 C5 57.1(2) . . . . ?
C2 C3 C4 C5 -55.7(3) . . . . ?

_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 1.108
_oxdiff_exptl_absorpt_empirical_full_min 0.933
####################################################################### 
# 
# 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_1d-Pd
_database_code_depnum_ccdc_archive 'CCDC 2087274'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_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         '2(C24 H9 As Cl F18 Pd0.5), C H2 Cl2'
_chemical_formula_sum            'C49 H20 As2 Cl4 F36 Pd'
_chemical_formula_weight         1690.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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                   9.747(4)
_cell_length_b                   16.203(6)
_cell_length_c                   20.248(8)
_cell_angle_alpha                72.260(16)
_cell_angle_beta                 70.604(12)
_cell_angle_gamma                73.957(14)
_cell_volume                     2817.8(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8278
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.617
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28964
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         3.047
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11754
_reflns_number_total             12805
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         12805
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.067
_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)+(0.0340P)²+3.8316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F32A-C47 \\sim F32B-C47
 with sigma of 0.02
 F4A-C10 \\sim F4B-C10
 with sigma of 0.02
 F6A-C10 \\sim F6B-C10
 with sigma of 0.02
 C10-F5A \\sim C10-F5B
 with sigma of 0.02
 F31A-C47 \\sim F31B-C47
 with sigma of 0.02
 C47-F33A \\sim C47-F33B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F5A \\sim F4B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.08
F4B \\sim F4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) = Uanis(F4B)
4. Rigid body (RIGU) restrains
 F4B, F5B, F6B, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F33B, C47, F31B, F32B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F6A, F4A, F5A, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F32A, F31A, C47, F33A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F31B)=Sof(F33B)=Sof(F32B)=1-FVAR(1)
 Sof(F32A)=Sof(F31A)=Sof(F33A)=FVAR(1)
 Sof(F5B)=Sof(F4B)=Sof(F6B)=1-FVAR(2)
 Sof(F6A)=Sof(F4A)=Sof(F5A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C28(H28), C15(H15), C46(H46), C37(H37), C30(H30), C22(H22),
 C35(H35), C8(H8), C39(H39), C4(H4), C42(H42), C13(H13), C18(H18), C32(H32),
 C44(H44), C6(H6), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 0.500000 0.500000 0.01163(6) Uani 1 2 d S T P . .
Pd2 Pd 0.500000 0.000000 0.000000 0.01229(6) Uani 1 2 d S T P . .
As1 As 0.47883(3) 0.42941(2) 0.41644(2) 0.01114(6) Uani 1 1 d . . . . .
As2 As 0.51657(3) 0.10647(2) 0.05842(2) 0.01219(6) Uani 1 1 d . . . . .
Cl1 Cl 0.24882(7) 0.52859(5) 0.54939(3) 0.02513(14) Uani 1 1 d . . . . .
Cl2 Cl 0.40180(9) -0.08306(5) 0.11108(3) 0.02927(16) Uani 1 1 d . . . . .
Cl3 Cl 0.48722(10) -0.11337(5) 0.28847(4) 0.03440(17) Uani 1 1 d . . . . .
Cl4 Cl 0.41887(13) -0.28678(5) 0.36797(4) 0.0442(2) Uani 1 1 d . . . . .
F11 F 0.32425(18) 0.03850(10) 0.55805(9) 0.0248(3) Uani 1 1 d . . . . .
F35 F 0.78434(18) 0.36457(13) -0.16835(9) 0.0334(4) Uani 1 1 d . . . . .
F21 F 0.4655(2) 0.21158(11) 0.31735(10) 0.0295(4) Uani 1 1 d . . . . .
F12 F 0.17417(18) 0.16007(11) 0.52785(10) 0.0271(4) Uani 1 1 d . . . . .
F24 F -0.03842(18) 0.08262(13) 0.22584(9) 0.0297(4) Uani 1 1 d . . . . .
F20 F 0.3871(2) 0.09895(13) 0.39663(9) 0.0358(4) Uani 1 1 d . . . . .
F10 F 0.2273(2) 0.12806(13) 0.62889(9) 0.0327(4) Uani 1 1 d . . . . .
F36 F 0.6040(2) 0.47119(11) -0.19073(9) 0.0338(4) Uani 1 1 d . . . . .
F19 F 0.5982(2) 0.08205(13) 0.31742(10) 0.0372(4) Uani 1 1 d . . . . .
F8 F 0.93648(19) 0.15462(13) 0.45356(10) 0.0367(4) Uani 1 1 d . . . . .
F14 F 0.2252(2) 0.32905(13) 0.25233(11) 0.0352(4) Uani 1 1 d . . . . .
F34 F 0.6227(2) 0.34562(14) -0.21052(9) 0.0369(4) Uani 1 1 d . . . . .
F30 F 0.8545(2) -0.15711(13) 0.20212(12) 0.0470(6) Uani 1 1 d . . . . .
F17 F 0.0755(2) 0.72177(12) 0.31466(13) 0.0504(6) Uani 1 1 d . . . . .
F28 F 1.0707(2) -0.16393(12) 0.12685(10) 0.0408(5) Uani 1 1 d . . . . .
F15 F -0.0024(2) 0.39529(15) 0.27043(13) 0.0464(5) Uani 1 1 d . . . . .
F7 F 0.8405(2) 0.10643(19) 0.56515(10) 0.0594(7) Uani 1 1 d . . . . .
F26 F 0.9871(2) 0.26299(12) -0.01704(12) 0.0408(5) Uani 1 1 d . . . . .
F3 F 0.7679(3) 0.65583(15) 0.11063(11) 0.0511(6) Uani 1 1 d . . . . .
F29 F 1.0190(3) -0.10165(13) 0.21283(11) 0.0463(5) Uani 1 1 d . . . . .
F18 F -0.0494(3) 0.67520(13) 0.42174(11) 0.0487(6) Uani 1 1 d . . . . .
F27 F 1.1225(3) 0.19172(15) 0.05267(12) 0.0534(7) Uani 1 1 d . . . . .
F9 F 0.8549(2) 0.03576(14) 0.48951(18) 0.0645(8) Uani 1 1 d . . . . .
F6A F 0.7190(5) 0.2534(3) 0.2034(3) 0.0431(10) Uani 0.783(5) 1 d D U . A 3
F1 F 0.9256(3) 0.62339(16) 0.17092(13) 0.0566(7) Uani 1 1 d . . . . .
F25 F 1.1653(3) 0.15930(17) -0.04759(15) 0.0696(9) Uani 1 1 d . . . . .
F22 F 0.0020(3) 0.00387(18) 0.32634(12) 0.0614(8) Uani 1 1 d . . . . .
F13 F 0.0726(3) 0.29052(15) 0.35398(12) 0.0555(7) Uani 1 1 d . . . . .
C25 C 0.4015(3) 0.10506(16) 0.15799(12) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.5104(3) 0.30300(15) 0.45656(12) 0.0132(4) Uani 1 1 d . . . . .
F23 F -0.0751(2) 0.14460(19) 0.31177(12) 0.0559(7) Uani 1 1 d . . . . .
F16 F -0.1215(3) 0.67475(14) 0.33320(16) 0.0590(7) Uani 1 1 d . . . . .
C1 C 0.6162(3) 0.44251(16) 0.32056(12) 0.0134(4) Uani 1 1 d . . . . .
C11 C 0.6544(3) 0.25686(16) 0.45795(12) 0.0146(4) Uani 1 1 d . . . . .
H11 H 0.736191 0.286028 0.435586 0.017 Uiso 1 1 calc R . . . .
C27 C 0.4841(3) 0.23279(15) 0.01272(12) 0.0133(4) Uani 1 1 d . . . . .
C28 C 0.4657(3) 0.11782(15) 0.20549(13) 0.0151(5) Uani 1 1 d . . . . .
H28 H 0.564550 0.127396 0.189452 0.018 Uiso 1 1 calc R . . . .
C15 C 0.3896(3) 0.26066(16) 0.49035(12) 0.0142(4) Uani 1 1 d . . . . .
H15 H 0.291685 0.292688 0.490913 0.017 Uiso 1 1 calc R . . . .
C46 C 0.5690(3) 0.26309(16) -0.05726(13) 0.0145(4) Uani 1 1 d . . . . .
H46 H 0.640689 0.222541 -0.082880 0.017 Uiso 1 1 calc R . . . .
C3 C 0.2968(3) 0.45827(16) 0.38706(12) 0.0136(4) Uani 1 1 d . . . . .
C37 C 1.0058(3) 0.03388(17) 0.08374(13) 0.0164(5) Uani 1 1 d . . . . .
H37 H 1.104853 0.017427 0.087459 0.020 Uiso 1 1 calc R . . . .
C12 C 0.6758(3) 0.16745(16) 0.49266(13) 0.0156(5) Uani 1 1 d . . . . .
F2 F 0.7062(3) 0.69125(15) 0.21080(14) 0.0682(8) Uani 1 1 d . . . . .
C26 C 0.7172(3) 0.08042(16) 0.06851(12) 0.0137(4) Uani 1 1 d . . . . .
C14 C 0.4145(3) 0.17084(16) 0.52320(12) 0.0138(4) Uani 1 1 d . . . . .
C29 C 0.3830(3) 0.11635(15) 0.27687(13) 0.0154(5) Uani 1 1 d . . . . .
C31 C 0.1740(3) 0.09365(17) 0.25259(13) 0.0193(5) Uani 1 1 d . . . . .
C30 C 0.2380(3) 0.10407(17) 0.30119(13) 0.0182(5) Uani 1 1 d . . . . .
H30 H 0.183071 0.102756 0.349892 0.022 Uiso 1 1 calc R . . . .
C22 C 0.2092(3) 0.54264(16) 0.38637(13) 0.0165(5) Uani 1 1 d . . . . .
H22 H 0.230858 0.582288 0.406045 0.020 Uiso 1 1 calc R . . . .
C35 C 0.8117(3) 0.14103(16) 0.03639(13) 0.0152(5) Uani 1 1 d . . . . .
H35 H 0.778168 0.198187 0.009630 0.018 Uiso 1 1 calc R . . . .
C8 C 0.6550(3) 0.37689(16) 0.28269(13) 0.0167(5) Uani 1 1 d . . . . .
H8 H 0.627075 0.321179 0.305995 0.020 Uiso 1 1 calc R . . . .
C39 C 0.7655(3) -0.00296(16) 0.10972(13) 0.0162(5) Uani 1 1 d . . . . .
H39 H 0.701353 -0.044261 0.131782 0.019 Uiso 1 1 calc R . . . .
C16 C 0.8270(3) 0.11692(17) 0.49998(14) 0.0207(5) Uani 1 1 d . . . . .
C4 C 0.6595(3) 0.52381(17) 0.28680(13) 0.0166(5) Uani 1 1 d . . . . .
H4 H 0.635078 0.568080 0.312862 0.020 Uiso 1 1 calc R . . . .
C36 C 0.9554(3) 0.11714(16) 0.04383(13) 0.0159(5) Uani 1 1 d . . . . .
C42 C 0.3756(3) 0.29226(17) 0.04929(13) 0.0176(5) Uani 1 1 d . . . . .
H42 H 0.316262 0.271622 0.096403 0.021 Uiso 1 1 calc R . . . .
C13 C 0.5564(3) 0.12420(16) 0.52504(13) 0.0160(5) Uani 1 1 d . . . . .
H13 H 0.572002 0.063180 0.548227 0.019 Uiso 1 1 calc R . . . .
C18 C 0.2646(3) 0.40048(16) 0.35836(13) 0.0151(5) Uani 1 1 d . . . . .
H18 H 0.325250 0.343471 0.357969 0.018 Uiso 1 1 calc R . . . .
C32 C 0.2555(3) 0.09281(17) 0.18173(13) 0.0180(5) Uani 1 1 d . . . . .
H32 H 0.211525 0.083897 0.149639 0.022 Uiso 1 1 calc R . . . .
C44 C 0.4407(3) 0.41366(17) -0.05282(13) 0.0182(5) Uani 1 1 d . . . . .
H44 H 0.426790 0.475085 -0.074794 0.022 Uiso 1 1 calc R . . . .
F32A F 0.1686(9) 0.4137(5) 0.1198(3) 0.070(2) Uani 0.581(8) 1 d D U . B 1
C5 C 0.7391(3) 0.53926(18) 0.21423(14) 0.0195(5) Uani 1 1 d . . . . .
C6 C 0.7774(3) 0.47454(19) 0.17576(13) 0.0211(5) Uani 1 1 d . . . . .
H6 H 0.831898 0.485592 0.126447 0.025 Uiso 1 1 calc R . . . .
C45 C 0.5473(3) 0.35372(17) -0.08922(13) 0.0158(5) Uani 1 1 d . . . . .
C20 C 0.0553(3) 0.51112(17) 0.32809(13) 0.0185(5) Uani 1 1 d . . . . .
H20 H -0.026139 0.529272 0.307650 0.022 Uiso 1 1 calc R . . . .
C33 C 0.4578(3) 0.12668(17) 0.32752(14) 0.0200(5) Uani 1 1 d . . . . .
C7 C 0.7352(3) 0.39366(18) 0.21024(14) 0.0211(5) Uani 1 1 d . . . . .
F31A F 0.1228(5) 0.4808(4) 0.0205(3) 0.0485(12) Uani 0.581(8) 1 d D U . B 1
C17 C 0.2846(3) 0.12445(16) 0.55962(14) 0.0177(5) Uani 1 1 d . . . . .
C19 C 0.1423(3) 0.42666(17) 0.33004(13) 0.0170(5) Uani 1 1 d . . . . .
C21 C 0.0896(3) 0.56812(16) 0.35647(13) 0.0173(5) Uani 1 1 d . . . . .
C40 C 1.0577(3) 0.18253(17) 0.00756(14) 0.0193(5) Uani 1 1 d . . . . .
C38 C 0.9084(3) -0.02478(16) 0.11808(13) 0.0170(5) Uani 1 1 d . . . . .
C43 C 0.3548(3) 0.38247(17) 0.01616(13) 0.0185(5) Uani 1 1 d . . . . .
C41 C 0.9609(3) -0.11295(18) 0.16510(14) 0.0222(5) Uani 1 1 d . . . . .
C47 C 0.2360(3) 0.44735(19) 0.05472(16) 0.0271(5) Uani 1 1 d D U . . .
C48 C 0.6400(3) 0.38412(17) -0.16464(14) 0.0206(5) Uani 1 1 d . . . . .
C23 C 0.1085(3) 0.36143(19) 0.30168(16) 0.0249(6) Uani 1 1 d . . . . .
C24 C -0.0022(3) 0.66006(19) 0.35607(16) 0.0268(6) Uani 1 1 d . . . . .
C9 C 0.7862(3) 0.6269(2) 0.17658(15) 0.0283(6) Uani 1 1 d . . . . .
C34 C 0.0158(3) 0.0809(2) 0.27907(15) 0.0301(7) Uani 1 1 d . . . . .
C49 C 0.3870(4) -0.1929(2) 0.29732(17) 0.0354(7) Uani 1 1 d . . . . .
H49A H 0.417152 -0.211545 0.251446 0.043 Uiso 1 1 calc R . . . .
H49B H 0.279783 -0.166658 0.307542 0.043 Uiso 1 1 calc R . . . .
F4A F 0.9260(4) 0.2912(2) 0.1534(3) 0.0864(14) Uani 0.783(5) 1 d D U . A 3
F33A F 0.2813(5) 0.5205(3) 0.0464(3) 0.0589(18) Uani 0.581(8) 1 d D U . B 1
C10 C 0.7762(5) 0.3242(2) 0.16822(16) 0.0418(7) Uani 1 1 d D U . . .
F5A F 0.7475(9) 0.3543(2) 0.1055(2) 0.104(2) Uani 0.783(5) 1 d D U . A 3
F31B F 0.1840(11) 0.5162(5) 0.0135(3) 0.071(3) Uani 0.419(8) 1 d D U . B 2
F33B F 0.2927(6) 0.4703(6) 0.0985(4) 0.057(2) Uani 0.419(8) 1 d D U . B 2
F32B F 0.1270(8) 0.4115(7) 0.1016(5) 0.0457(17) Uani 0.419(8) 1 d D U . B 2
F5B F 0.6372(13) 0.3410(8) 0.1425(7) 0.057(2) Uani 0.217(5) 1 d D U . A 4
F4B F 0.8547(13) 0.3455(7) 0.1054(5) 0.0418(7) Uani 0.217(5) 1 d D U . A 4
F6B F 0.768(2) 0.2453(10) 0.2009(14) 0.057(3) Uani 0.217(5) 1 d D U . A 4


_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 2.3989(7) . ?
Pd1 As1 2.3988(7) 2_666 ?
Pd1 Cl1 2.2888(11) 2_666 ?
Pd1 Cl1 2.2888(11) . ?
Pd2 As2 2.4342(7) 2_655 ?
Pd2 As2 2.4342(7) . ?
Pd2 Cl2 2.2855(10) . ?
Pd2 Cl2 2.2856(10) 2_655 ?
As1 C2 1.937(2) . ?
As1 C1 1.946(2) . ?
As1 C3 1.948(3) . ?
As2 C25 1.951(2) . ?
As2 C27 1.956(2) . ?
As2 C26 1.950(3) . ?
Cl3 C49 1.757(3) . ?
Cl4 C49 1.779(3) . ?
F11 C17 1.346(3) . ?
F35 C48 1.335(3) . ?
F21 C33 1.347(3) . ?
F12 C17 1.340(3) . ?
F24 C34 1.339(3) . ?
F20 C33 1.335(3) . ?
F10 C17 1.340(3) . ?
F36 C48 1.337(3) . ?
F19 C33 1.340(3) . ?
F8 C16 1.319(3) . ?
F14 C23 1.343(3) . ?
F34 C48 1.340(3) . ?
F30 C41 1.309(3) . ?
F17 C24 1.328(4) . ?
F28 C41 1.334(3) . ?
F15 C23 1.336(3) . ?
F7 C16 1.324(3) . ?
F26 C40 1.325(3) . ?
F3 C9 1.329(3) . ?
F29 C41 1.348(3) . ?
F18 C24 1.331(4) . ?
F27 C40 1.332(3) . ?
F9 C16 1.335(3) . ?
F6A C10 1.314(5) . ?
F1 C9 1.312(4) . ?
F25 C40 1.323(3) . ?
F22 C34 1.330(4) . ?
F13 C23 1.341(3) . ?
C25 C28 1.397(3) . ?
C25 C32 1.393(4) . ?
C2 C11 1.401(3) . ?
C2 C15 1.397(3) . ?
F23 C34 1.346(4) . ?
F16 C24 1.327(4) . ?
C1 C8 1.394(3) . ?
C1 C4 1.396(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(3) . ?
C27 C46 1.398(3) . ?
C27 C42 1.395(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.400(3) . ?
C3 C22 1.396(3) . ?
C3 C18 1.389(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.395(3) . ?
C37 C38 1.395(4) . ?
C12 C16 1.506(4) . ?
C12 C13 1.393(3) . ?
F2 C9 1.345(4) . ?
C26 C35 1.395(3) . ?
C26 C39 1.402(3) . ?
C14 C13 1.388(3) . ?
C14 C17 1.510(3) . ?
C29 C30 1.383(4) . ?
C29 C33 1.510(3) . ?
C31 C30 1.397(4) . ?
C31 C32 1.392(3) . ?
C31 C34 1.507(4) . ?
C30 H30 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.396(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.396(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.393(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(3) . ?
C36 C40 1.510(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(4) . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.398(3) . ?
C32 H32 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.391(4) . ?
C44 C43 1.391(4) . ?
F32A C47 1.285(5) . ?
C5 C6 1.391(4) . ?
C5 C9 1.508(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(4) . ?
C45 C48 1.504(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.393(4) . ?
C20 C21 1.384(4) . ?
C7 C10 1.503(4) . ?
F31A C47 1.393(5) . ?
C19 C23 1.497(4) . ?
C21 C24 1.510(4) . ?
C38 C41 1.516(4) . ?
C43 C47 1.511(4) . ?
C47 F33A 1.321(5) . ?
C47 F31B 1.264(6) . ?
C47 F33B 1.366(6) . ?
C47 F32B 1.305(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
F4A C10 1.372(5) . ?
C10 F5A 1.308(5) . ?
C10 F5B 1.535(11) . ?
C10 F4B 1.246(9) . ?
C10 F6B 1.259(14) . ?

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_666 . ?
Cl1 Pd1 As1 87.40(3) . 2_666 ?
Cl1 Pd1 As1 87.39(3) 2_666 . ?
Cl1 Pd1 As1 92.60(3) 2_666 2_666 ?
Cl1 Pd1 As1 92.60(3) . . ?
Cl1 Pd1 Cl1 180.0 . 2_666 ?
As2 Pd2 As2 180.0 2_655 . ?
Cl2 Pd2 As2 88.87(3) 2_655 2_655 ?
Cl2 Pd2 As2 91.13(4) 2_655 . ?
Cl2 Pd2 As2 91.13(3) . 2_655 ?
Cl2 Pd2 As2 88.87(3) . . ?
Cl2 Pd2 Cl2 180.0 . 2_655 ?
C2 As1 Pd1 108.42(7) . . ?
C2 As1 C1 104.01(10) . . ?
C2 As1 C3 105.30(10) . . ?
C1 As1 Pd1 119.22(8) . . ?
C1 As1 C3 97.40(10) . . ?
C3 As1 Pd1 120.56(7) . . ?
C25 As2 Pd2 119.62(8) . . ?
C25 As2 C27 101.99(10) . . ?
C27 As2 Pd2 120.30(7) . . ?
C26 As2 Pd2 108.14(7) . . ?
C26 As2 C25 100.30(10) . . ?
C26 As2 C27 103.73(10) . . ?
C28 C25 As2 119.59(18) . . ?
C32 C25 As2 120.59(18) . . ?
C32 C25 C28 119.8(2) . . ?
C11 C2 As1 118.79(18) . . ?
C15 C2 As1 120.21(18) . . ?
C15 C2 C11 120.6(2) . . ?
C8 C1 As1 120.90(18) . . ?
C8 C1 C4 120.3(2) . . ?
C4 C1 As1 118.22(18) . . ?
C2 C11 H11 120.5 . . ?
C12 C11 C2 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C46 C27 As2 119.60(18) . . ?
C42 C27 As2 120.30(18) . . ?
C42 C27 C46 120.1(2) . . ?
C25 C28 H28 120.3 . . ?
C25 C28 C29 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C2 C15 H15 120.4 . . ?
C14 C15 C2 119.1(2) . . ?
C14 C15 H15 120.4 . . ?
C27 C46 H46 120.3 . . ?
C27 C46 C45 119.4(2) . . ?
C45 C46 H46 120.3 . . ?
C22 C3 As1 118.77(18) . . ?
C18 C3 As1 120.56(18) . . ?
C18 C3 C22 120.1(2) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C38 C37 C36 118.9(2) . . ?
C11 C12 C16 120.7(2) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 C16 118.4(2) . . ?
C35 C26 As2 122.48(18) . . ?
C35 C26 C39 120.1(2) . . ?
C39 C26 As2 117.42(18) . . ?
C15 C14 C17 119.5(2) . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 C17 119.6(2) . . ?
C28 C29 C33 118.0(2) . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 C33 120.6(2) . . ?
C30 C31 C34 118.5(2) . . ?
C32 C31 C30 120.9(2) . . ?
C32 C31 C34 120.5(2) . . ?
C29 C30 C31 118.6(2) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C3 C22 H22 120.3 . . ?
C21 C22 C3 119.3(2) . . ?
C21 C22 H22 120.3 . . ?
C26 C35 H35 120.2 . . ?
C36 C35 C26 119.5(2) . . ?
C36 C35 H35 120.2 . . ?
C1 C8 H8 120.2 . . ?
C1 C8 C7 119.5(2) . . ?
C7 C8 H8 120.2 . . ?
C26 C39 H39 120.3 . . ?
C38 C39 C26 119.5(2) . . ?
C38 C39 H39 120.3 . . ?
F8 C16 F7 107.0(2) . . ?
F8 C16 F9 105.8(2) . . ?
F8 C16 C12 113.6(2) . . ?
F7 C16 F9 106.0(3) . . ?
F7 C16 C12 111.9(2) . . ?
F9 C16 C12 112.0(2) . . ?
C1 C4 H4 120.4 . . ?
C1 C4 C5 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C37 C36 C40 119.9(2) . . ?
C35 C36 C37 121.0(2) . . ?
C35 C36 C40 119.1(2) . . ?
C27 C42 H42 120.2 . . ?
C27 C42 C43 119.6(2) . . ?
C43 C42 H42 120.2 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.2 . . ?
C3 C18 H18 120.2 . . ?
C3 C18 C19 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C25 C32 H32 120.1 . . ?
C31 C32 C25 119.8(2) . . ?
C31 C32 H32 120.1 . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.1(2) . . ?
C4 C5 C9 120.0(3) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 C9 119.0(2) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(2) . . ?
C7 C6 H6 120.4 . . ?
C46 C45 C48 118.1(2) . . ?
C44 C45 C46 120.9(2) . . ?
C44 C45 C48 121.0(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C21 C20 C19 118.8(2) . . ?
F21 C33 C29 111.6(2) . . ?
F20 C33 F21 107.2(2) . . ?
F20 C33 F19 107.3(2) . . ?
F20 C33 C29 112.5(2) . . ?
F19 C33 F21 105.5(2) . . ?
F19 C33 C29 112.2(2) . . ?
C8 C7 C10 120.3(3) . . ?
C6 C7 C8 120.8(2) . . ?
C6 C7 C10 119.0(2) . . ?
F11 C17 C14 111.5(2) . . ?
F12 C17 F11 107.0(2) . . ?
F12 C17 C14 112.1(2) . . ?
F10 C17 F11 107.1(2) . . ?
F10 C17 F12 106.9(2) . . ?
F10 C17 C14 112.0(2) . . ?
C18 C19 C23 118.0(2) . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 C23 121.2(2) . . ?
C22 C21 C24 118.0(2) . . ?
C20 C21 C22 121.3(2) . . ?
C20 C21 C24 120.7(2) . . ?
F26 C40 F27 105.4(2) . . ?
F26 C40 C36 112.6(2) . . ?
F27 C40 C36 112.0(2) . . ?
F25 C40 F26 107.0(3) . . ?
F25 C40 F27 106.7(3) . . ?
F25 C40 C36 112.7(2) . . ?
C37 C38 C41 118.7(2) . . ?
C39 C38 C37 120.9(2) . . ?
C39 C38 C41 120.5(2) . . ?
C42 C43 C47 120.1(2) . . ?
C44 C43 C42 120.9(2) . . ?
C44 C43 C47 119.0(2) . . ?
F30 C41 F28 108.7(2) . . ?
F30 C41 F29 107.1(2) . . ?
F30 C41 C38 113.1(2) . . ?
F28 C41 F29 104.7(2) . . ?
F28 C41 C38 111.9(2) . . ?
F29 C41 C38 110.8(2) . . ?
F32A C47 F31A 103.4(4) . . ?
F32A C47 C43 114.8(4) . . ?
F32A C47 F33A 114.6(5) . . ?
F31A C47 C43 109.5(3) . . ?
F33A C47 F31A 100.7(4) . . ?
F33A C47 C43 112.4(3) . . ?
F31B C47 C43 114.5(4) . . ?
F31B C47 F33B 109.7(6) . . ?
F31B C47 F32B 109.2(6) . . ?
F33B C47 C43 108.6(3) . . ?
F32B C47 C43 112.8(5) . . ?
F32B C47 F33B 101.2(5) . . ?
F35 C48 F36 107.7(2) . . ?
F35 C48 F34 107.0(2) . . ?
F35 C48 C45 111.7(2) . . ?
F36 C48 F34 106.1(2) . . ?
F36 C48 C45 112.6(2) . . ?
F34 C48 C45 111.5(2) . . ?
F14 C23 C19 112.7(2) . . ?
F15 C23 F14 106.3(2) . . ?
F15 C23 F13 107.5(3) . . ?
F15 C23 C19 113.2(2) . . ?
F13 C23 F14 105.0(3) . . ?
F13 C23 C19 111.6(2) . . ?
F17 C24 F18 106.1(3) . . ?
F17 C24 C21 111.9(2) . . ?
F18 C24 C21 111.2(2) . . ?
F16 C24 F17 107.2(3) . . ?
F16 C24 F18 106.9(3) . . ?
F16 C24 C21 113.3(3) . . ?
F3 C9 F2 105.2(3) . . ?
F3 C9 C5 111.9(2) . . ?
F1 C9 F3 107.6(2) . . ?
F1 C9 F2 106.5(3) . . ?
F1 C9 C5 112.6(3) . . ?
F2 C9 C5 112.6(2) . . ?
F24 C34 F23 106.3(3) . . ?
F24 C34 C31 112.7(2) . . ?
F22 C34 F24 106.9(3) . . ?
F22 C34 F23 107.2(3) . . ?
F22 C34 C31 111.7(3) . . ?
F23 C34 C31 111.6(3) . . ?
Cl3 C49 Cl4 111.03(18) . . ?
Cl3 C49 H49A 109.4 . . ?
Cl3 C49 H49B 109.4 . . ?
Cl4 C49 H49A 109.4 . . ?
Cl4 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
F6A C10 C7 114.4(4) . . ?
F6A C10 F4A 103.0(4) . . ?
C7 C10 F5B 101.7(4) . . ?
F4A C10 C7 110.3(3) . . ?
F5A C10 F6A 109.5(5) . . ?
F5A C10 C7 113.4(3) . . ?
F5A C10 F4A 105.4(4) . . ?
F4B C10 C7 114.0(6) . . ?
F4B C10 F5B 92.2(8) . . ?
F4B C10 F6B 123.0(13) . . ?
F6B C10 C7 119.9(13) . . ?
F6B C10 F5B 93.9(13) . . ?

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 C2 C11 C12 174.18(18) . . . . ?
As1 C2 C15 C14 -175.54(17) . . . . ?
As1 C1 C8 C7 170.25(19) . . . . ?
As1 C1 C4 C5 -170.21(18) . . . . ?
As1 C3 C22 C21 171.52(18) . . . . ?
As1 C3 C18 C19 -172.72(18) . . . . ?
As2 C25 C28 C29 -179.72(17) . . . . ?
As2 C25 C32 C31 -178.78(19) . . . . ?
As2 C27 C46 C45 -178.78(18) . . . . ?
As2 C27 C42 C43 179.33(19) . . . . ?
As2 C26 C35 C36 -177.93(18) . . . . ?
As2 C26 C39 C38 179.59(18) . . . . ?
C25 C28 C29 C30 -1.1(4) . . . . ?
C25 C28 C29 C33 177.6(2) . . . . ?
C2 C11 C12 C16 -175.7(2) . . . . ?
C2 C11 C12 C13 0.5(4) . . . . ?
C2 C15 C14 C13 2.4(3) . . . . ?
C2 C15 C14 C17 -179.8(2) . . . . ?
C1 C8 C7 C6 0.4(4) . . . . ?
C1 C8 C7 C10 -179.1(3) . . . . ?
C1 C4 C5 C6 -1.0(4) . . . . ?
C1 C4 C5 C9 179.6(2) . . . . ?
C11 C2 C15 C14 -2.4(3) . . . . ?
C11 C12 C16 F8 -20.0(4) . . . . ?
C11 C12 C16 F7 101.3(3) . . . . ?
C11 C12 C16 F9 -139.7(3) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C27 C46 C45 C44 -1.2(4) . . . . ?
C27 C46 C45 C48 -179.8(2) . . . . ?
C27 C42 C43 C44 0.1(4) . . . . ?
C27 C42 C43 C47 179.0(2) . . . . ?
C28 C25 C32 C31 0.2(4) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C28 C29 C33 F21 77.9(3) . . . . ?
C28 C29 C33 F20 -161.5(2) . . . . ?
C28 C29 C33 F19 -40.4(3) . . . . ?
C15 C2 C11 C12 1.0(3) . . . . ?
C15 C14 C13 C12 -1.0(4) . . . . ?
C15 C14 C17 F11 150.9(2) . . . . ?
C15 C14 C17 F12 31.0(3) . . . . ?
C15 C14 C17 F10 -89.1(3) . . . . ?
C46 C27 C42 C43 -1.5(4) . . . . ?
C46 C45 C48 F35 -62.1(3) . . . . ?
C46 C45 C48 F36 176.7(2) . . . . ?
C46 C45 C48 F34 57.6(3) . . . . ?
C3 C22 C21 C20 0.6(4) . . . . ?
C3 C22 C21 C24 -179.5(2) . . . . ?
C3 C18 C19 C20 2.1(4) . . . . ?
C3 C18 C19 C23 -178.1(2) . . . . ?
C37 C36 C40 F26 -168.7(2) . . . . ?
C37 C36 C40 F27 -50.1(3) . . . . ?
C37 C36 C40 F25 70.2(3) . . . . ?
C37 C38 C41 F30 171.2(2) . . . . ?
C37 C38 C41 F28 -65.5(3) . . . . ?
C37 C38 C41 F29 50.9(3) . . . . ?
C26 C35 C36 C37 -0.9(4) . . . . ?
C26 C35 C36 C40 178.7(2) . . . . ?
C26 C39 C38 C37 -2.5(4) . . . . ?
C26 C39 C38 C41 177.3(2) . . . . ?
C30 C29 C33 F21 -103.4(3) . . . . ?
C30 C29 C33 F20 17.2(3) . . . . ?
C30 C29 C33 F19 138.4(2) . . . . ?
C30 C31 C32 C25 -1.9(4) . . . . ?
C30 C31 C34 F24 172.2(3) . . . . ?
C30 C31 C34 F22 -67.4(4) . . . . ?
C30 C31 C34 F23 52.6(4) . . . . ?
C22 C3 C18 C19 -1.2(3) . . . . ?
C22 C21 C24 F17 65.1(3) . . . . ?
C22 C21 C24 F18 -53.3(3) . . . . ?
C22 C21 C24 F16 -173.7(3) . . . . ?
C35 C26 C39 C38 -0.2(4) . . . . ?
C35 C36 C40 F26 11.8(3) . . . . ?
C35 C36 C40 F27 130.4(3) . . . . ?
C35 C36 C40 F25 -109.3(3) . . . . ?
C8 C1 C4 C5 1.5(4) . . . . ?
C8 C7 C10 F6A 5.9(5) . . . . ?
C8 C7 C10 F4A -109.6(4) . . . . ?
C8 C7 C10 F5A 132.5(5) . . . . ?
C8 C7 C10 F5B 86.1(6) . . . . ?
C8 C7 C10 F4B -176.2(7) . . . . ?
C8 C7 C10 F6B -15.4(13) . . . . ?
C39 C26 C35 C36 1.9(4) . . . . ?
C39 C38 C41 F30 -8.6(4) . . . . ?
C39 C38 C41 F28 114.7(3) . . . . ?
C39 C38 C41 F29 -128.8(3) . . . . ?
C16 C12 C13 C14 175.7(2) . . . . ?
C4 C1 C8 C7 -1.2(4) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C4 C5 C9 F3 -138.4(3) . . . . ?
C4 C5 C9 F1 100.3(3) . . . . ?
C4 C5 C9 F2 -20.1(4) . . . . ?
C36 C37 C38 C39 3.5(4) . . . . ?
C36 C37 C38 C41 -176.3(2) . . . . ?
C42 C27 C46 C45 2.0(4) . . . . ?
C42 C43 C47 F32A 5.4(6) . . . . ?
C42 C43 C47 F31A -110.4(4) . . . . ?
C42 C43 C47 F33A 138.7(4) . . . . ?
C42 C43 C47 F31B -151.8(7) . . . . ?
C42 C43 C47 F33B 85.2(5) . . . . ?
C42 C43 C47 F32B -26.1(6) . . . . ?
C13 C12 C16 F8 163.7(2) . . . . ?
C13 C12 C16 F7 -74.9(3) . . . . ?
C13 C12 C16 F9 44.0(3) . . . . ?
C13 C14 C17 F11 -31.3(3) . . . . ?
C13 C14 C17 F12 -151.2(2) . . . . ?
C13 C14 C17 F10 88.7(3) . . . . ?
C18 C3 C22 C21 -0.1(3) . . . . ?
C18 C19 C23 F14 -54.1(3) . . . . ?
C18 C19 C23 F15 -174.7(2) . . . . ?
C18 C19 C23 F13 63.8(3) . . . . ?
C32 C25 C28 C29 1.3(4) . . . . ?
C32 C31 C30 C29 2.0(4) . . . . ?
C32 C31 C34 F24 -9.4(4) . . . . ?
C32 C31 C34 F22 111.0(3) . . . . ?
C32 C31 C34 F23 -129.0(3) . . . . ?
C44 C45 C48 F35 119.4(3) . . . . ?
C44 C45 C48 F36 -1.9(4) . . . . ?
C44 C45 C48 F34 -121.0(3) . . . . ?
C44 C43 C47 F32A -175.7(5) . . . . ?
C44 C43 C47 F31A 68.6(4) . . . . ?
C44 C43 C47 F33A -42.4(5) . . . . ?
C44 C43 C47 F31B 27.1(8) . . . . ?
C44 C43 C47 F33B -95.9(5) . . . . ?
C44 C43 C47 F32B 152.8(5) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C5 C6 C7 C10 179.6(3) . . . . ?
C6 C5 C9 F3 42.2(4) . . . . ?
C6 C5 C9 F1 -79.1(3) . . . . ?
C6 C5 C9 F2 160.5(3) . . . . ?
C6 C7 C10 F6A -173.6(4) . . . . ?
C6 C7 C10 F4A 70.9(4) . . . . ?
C6 C7 C10 F5A -47.0(6) . . . . ?
C6 C7 C10 F5B -93.5(6) . . . . ?
C6 C7 C10 F4B 4.3(8) . . . . ?
C6 C7 C10 F6B 165.0(12) . . . . ?
C45 C44 C43 C42 0.7(4) . . . . ?
C45 C44 C43 C47 -178.2(2) . . . . ?
C20 C19 C23 F14 125.6(3) . . . . ?
C20 C19 C23 F15 5.0(4) . . . . ?
C20 C19 C23 F13 -116.5(3) . . . . ?
C20 C21 C24 F17 -115.1(3) . . . . ?
C20 C21 C24 F18 126.5(3) . . . . ?
C20 C21 C24 F16 6.2(4) . . . . ?
C33 C29 C30 C31 -179.2(2) . . . . ?
C17 C14 C13 C12 -178.8(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C19 C20 C21 C24 -179.5(2) . . . . ?
C21 C20 C19 C18 -1.7(4) . . . . ?
C21 C20 C19 C23 178.6(2) . . . . ?
C38 C37 C36 C35 -1.8(4) . . . . ?
C38 C37 C36 C40 178.6(2) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
C43 C44 C45 C48 178.4(2) . . . . ?
C9 C5 C6 C7 179.6(3) . . . . ?
C34 C31 C30 C29 -179.6(2) . . . . ?
C34 C31 C32 C25 179.8(3) . . . . ?

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

data_AsPh3-Pd
_database_code_depnum_ccdc_archive 'CCDC 2087272'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
_audit_creation_date             2021-03-03
_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         '2(C18 H15 As Cl Pd0.5)'
_chemical_formula_sum            'C36 H30 As2 Cl2 Pd'
_chemical_formula_weight         789.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1460(14)
_cell_length_b                   20.0852(19)
_cell_length_c                   10.5283(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.131(9)
_cell_angle_gamma                90
_cell_volume                     3200.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1090
_cell_measurement_theta_min      2.4370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12849
_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         26.370
_diffrn_reflns_theta_min         2.434
_diffrn_ambient_temperature      293(2)
_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    -73.00 111.00   0.50   12.00    --   30.00  54.00-180.00  368
  2  ω    -24.00  21.00   0.50   12.00    --   30.00  54.00 -30.00   90
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3609
_reflns_number_total             6539
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      0.987
_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)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C32(H32), C2(H2), C18(H18), C33(H33), C26(H26), C14(H14), C34(H34),
 C10(H10), C35(H35), C8(H8), C11(H11), C12(H12), C15(H15), C30(H30), C24(H24),
 C9(H9), C27(H27), C3(H3), C20(H20), C28(H28), C16(H16), C17(H17), C29(H29),
 C6(H6), C23(H23), C22(H22), C4(H4), C21(H21), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.000000 0.500000 1.000000 0.0191(2) Uani 1 2 d S T P . .
Pd2 Pd 0.500000 0.500000 0.500000 0.0201(2) Uani 1 2 d S T P . .
As1 As 0.09628(6) 0.41456(4) 0.91899(7) 0.0207(2) Uani 1 1 d . . . . .
As2 As 0.42151(5) 0.60224(4) 0.54012(7) 0.0214(2) Uani 1 1 d . . . . .
Cl2 Cl 0.52238(14) 0.53628(9) 0.29634(18) 0.0276(5) Uani 1 1 d . . . . .
Cl1 Cl 0.03194(14) 0.45666(10) 1.19742(18) 0.0277(5) Uani 1 1 d . . . . .
C31 C 0.3363(5) 0.6255(4) 0.4062(6) 0.0179(17) Uani 1 1 d . . . . .
C13 C 0.2024(5) 0.4047(4) 1.0252(7) 0.0234(18) Uani 1 1 d . . . . .
C1 C 0.0418(5) 0.3279(4) 0.9226(7) 0.0257(19) Uani 1 1 d . . . . .
C19 C 0.4948(5) 0.6801(4) 0.5568(7) 0.0212(18) Uani 1 1 d . . . . .
C25 C 0.3488(5) 0.6068(4) 0.6894(8) 0.0243(19) Uani 1 1 d . . . . .
C7 C 0.1332(5) 0.4205(4) 0.7446(7) 0.0236(19) Uani 1 1 d . . . . .
C36 C 0.3192(5) 0.6908(4) 0.3749(7) 0.0268(19) Uani 1 1 d . . . . .
H36 H 0.352877 0.724506 0.413223 0.032 Uiso 1 1 calc R . . . .
C32 C 0.2877(5) 0.5761(4) 0.3474(7) 0.028(2) Uani 1 1 d . . . . .
H32 H 0.301301 0.531772 0.364283 0.033 Uiso 1 1 calc R . . . .
C2 C -0.0224(5) 0.3151(4) 1.0116(8) 0.028(2) Uani 1 1 d . . . . .
H2 H -0.037721 0.347995 1.068869 0.033 Uiso 1 1 calc R . . . .
C18 C 0.2675(5) 0.4544(4) 1.0258(8) 0.030(2) Uani 1 1 d . . . . .
H18 H 0.263300 0.488782 0.966643 0.036 Uiso 1 1 calc R . . . .
C33 C 0.2193(6) 0.5915(4) 0.2642(7) 0.030(2) Uani 1 1 d . . . . .
H33 H 0.184637 0.557692 0.228212 0.037 Uiso 1 1 calc R . . . .
C26 C 0.2584(6) 0.6012(4) 0.6775(7) 0.030(2) Uani 1 1 d . . . . .
H26 H 0.231544 0.595129 0.597477 0.037 Uiso 1 1 calc R . . . .
C14 C 0.2096(6) 0.3538(4) 1.1144(7) 0.029(2) Uani 1 1 d . . . . .
H14 H 0.167575 0.320009 1.113769 0.035 Uiso 1 1 calc R . . . .
C34 C 0.2016(6) 0.6570(4) 0.2334(8) 0.034(2) Uani 1 1 d . . . . .
H34 H 0.155183 0.667281 0.176457 0.040 Uiso 1 1 calc R . . . .
C10 C 0.1738(6) 0.4350(4) 0.4914(8) 0.031(2) Uani 1 1 d . . . . .
H10 H 0.187546 0.439503 0.406492 0.037 Uiso 1 1 calc R . . . .
C35 C 0.2524(5) 0.7069(4) 0.2867(7) 0.030(2) Uani 1 1 d . . . . .
H35 H 0.242095 0.751093 0.264000 0.036 Uiso 1 1 calc R . . . .
C8 C 0.2207(5) 0.4249(4) 0.7104(8) 0.0271(19) Uani 1 1 d . . . . .
H8 H 0.266149 0.423344 0.772249 0.032 Uiso 1 1 calc R . . . .
C11 C 0.0865(6) 0.4320(4) 0.5244(7) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.041662 0.435401 0.461952 0.035 Uiso 1 1 calc R . . . .
C12 C 0.0654(6) 0.4239(4) 0.6515(7) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.006706 0.420745 0.673773 0.033 Uiso 1 1 calc R . . . .
C15 C 0.2786(6) 0.3528(4) 1.2041(8) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.282362 0.319369 1.265218 0.042 Uiso 1 1 calc R . . . .
C30 C 0.3895(6) 0.6169(4) 0.8105(8) 0.030(2) Uani 1 1 d . . . . .
H30 H 0.450657 0.620492 0.819824 0.035 Uiso 1 1 calc R . . . .
C24 C 0.5736(6) 0.6831(4) 0.4923(8) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.589758 0.647346 0.442170 0.042 Uiso 1 1 calc R . . . .
C9 C 0.2398(6) 0.4315(4) 0.5826(8) 0.033(2) Uani 1 1 d . . . . .
H9 H 0.298304 0.433554 0.559174 0.039 Uiso 1 1 calc R . . . .
C27 C 0.2069(6) 0.6045(4) 0.7830(8) 0.033(2) Uani 1 1 d . . . . .
H27 H 0.145947 0.599292 0.774541 0.040 Uiso 1 1 calc R . . . .
C3 C -0.0629(6) 0.2535(4) 1.0143(8) 0.035(2) Uani 1 1 d . . . . .
H3 H -0.106326 0.245397 1.072532 0.042 Uiso 1 1 calc R . . . .
C20 C 0.4735(5) 0.7353(4) 0.6298(7) 0.028(2) Uani 1 1 d . . . . .
H20 H 0.422410 0.734383 0.676094 0.034 Uiso 1 1 calc R . . . .
C28 C 0.2469(6) 0.6158(4) 0.9009(8) 0.030(2) Uani 1 1 d . . . . .
H28 H 0.212293 0.619461 0.971644 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3417(6) 0.4023(5) 1.2015(8) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.388565 0.401472 1.261052 0.050 Uiso 1 1 calc R . . . .
C17 C 0.3370(6) 0.4530(4) 1.1127(8) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.380530 0.485611 1.111923 0.044 Uiso 1 1 calc R . . . .
C29 C 0.3372(6) 0.6216(4) 0.9154(7) 0.031(2) Uani 1 1 d . . . . .
H29 H 0.363149 0.628588 0.995735 0.037 Uiso 1 1 calc R . . . .
C6 C 0.0640(7) 0.2780(4) 0.8421(8) 0.043(3) Uani 1 1 d . . . . .
H6 H 0.106071 0.286359 0.781994 0.051 Uiso 1 1 calc R . . . .
C23 C 0.6274(6) 0.7376(4) 0.5016(9) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.680344 0.738125 0.459630 0.049 Uiso 1 1 calc R . . . .
C22 C 0.6037(7) 0.7915(4) 0.5721(9) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.640341 0.828609 0.577469 0.048 Uiso 1 1 calc R . . . .
C4 C -0.0399(6) 0.2047(4) 0.9327(8) 0.037(2) Uani 1 1 d . . . . .
H4 H -0.068398 0.163709 0.934439 0.044 Uiso 1 1 calc R . . . .
C21 C 0.5257(6) 0.7908(4) 0.6353(8) 0.037(2) Uani 1 1 d . . . . .
H21 H 0.508656 0.827844 0.681395 0.044 Uiso 1 1 calc R . . . .
C5 C 0.0260(7) 0.2155(4) 0.8464(8) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.044109 0.181582 0.793189 0.058 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 2.4273(8) . ?
Pd1 As1 2.4273(8) 3_567 ?
Pd1 Cl1 2.2885(18) 3_567 ?
Pd1 Cl1 2.2885(18) . ?
Pd2 As2 2.4178(8) . ?
Pd2 As2 2.4178(8) 3_666 ?
Pd2 Cl2 2.3017(19) . ?
Pd2 Cl2 2.3017(19) 3_666 ?
As1 C13 1.933(7) . ?
As1 C1 1.927(8) . ?
As1 C7 1.942(8) . ?
As2 C31 1.933(7) . ?
As2 C19 1.922(7) . ?
As2 C25 1.954(8) . ?
C31 C36 1.375(10) . ?
C31 C32 1.369(10) . ?
C13 C18 1.404(10) . ?
C13 C14 1.390(10) . ?
C1 C2 1.399(11) . ?
C1 C6 1.362(11) . ?
C19 C24 1.396(11) . ?
C19 C20 1.395(10) . ?
C25 C26 1.375(11) . ?
C25 C30 1.410(11) . ?
C7 C8 1.390(11) . ?
C7 C12 1.395(11) . ?
C36 C35 1.386(10) . ?
C32 C33 1.367(11) . ?
C2 C3 1.382(10) . ?
C18 C17 1.369(11) . ?
C33 C34 1.378(11) . ?
C26 C27 1.382(10) . ?
C14 C15 1.382(11) . ?
C34 C35 1.372(11) . ?
C10 C11 1.381(11) . ?
C10 C9 1.361(11) . ?
C8 C9 1.394(11) . ?
C11 C12 1.396(10) . ?
C15 C16 1.379(12) . ?
C30 C29 1.387(11) . ?
C24 C23 1.366(11) . ?
C27 C28 1.380(11) . ?
C3 C4 1.357(11) . ?
C20 C21 1.366(10) . ?
C28 C29 1.375(11) . ?
C16 C17 1.383(12) . ?
C6 C5 1.383(11) . ?
C23 C22 1.367(12) . ?
C22 C21 1.378(13) . ?
C4 C5 1.391(13) . ?

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 180.00(3) . 3_567 ?
Cl1 Pd1 As1 86.60(5) . . ?
Cl1 Pd1 As1 93.40(5) 3_567 . ?
Cl1 Pd1 As1 93.40(5) . 3_567 ?
Cl1 Pd1 As1 86.60(5) 3_567 3_567 ?
Cl1 Pd1 Cl1 180.0 . 3_567 ?
As2 Pd2 As2 180.0 . 3_666 ?
Cl2 Pd2 As2 90.90(5) 3_666 . ?
Cl2 Pd2 As2 90.90(5) . 3_666 ?
Cl2 Pd2 As2 89.10(5) 3_666 3_666 ?
Cl2 Pd2 As2 89.10(5) . . ?
Cl2 Pd2 Cl2 180.0 . 3_666 ?
C13 As1 Pd1 111.5(2) . . ?
C13 As1 C7 106.9(3) . . ?
C1 As1 Pd1 111.6(2) . . ?
C1 As1 C13 104.1(3) . . ?
C1 As1 C7 102.3(3) . . ?
C7 As1 Pd1 119.1(2) . . ?
C31 As2 Pd2 113.4(2) . . ?
C31 As2 C25 101.2(3) . . ?
C19 As2 Pd2 114.9(2) . . ?
C19 As2 C31 103.7(3) . . ?
C19 As2 C25 103.3(3) . . ?
C25 As2 Pd2 118.4(2) . . ?
C36 C31 As2 121.3(5) . . ?
C32 C31 As2 119.2(6) . . ?
C32 C31 C36 119.3(7) . . ?
C18 C13 As1 119.9(6) . . ?
C14 C13 As1 120.6(6) . . ?
C14 C13 C18 118.9(7) . . ?
C2 C1 As1 119.2(6) . . ?
C6 C1 As1 122.5(7) . . ?
C6 C1 C2 118.4(8) . . ?
C24 C19 As2 119.5(6) . . ?
C24 C19 C20 116.9(7) . . ?
C20 C19 As2 123.6(6) . . ?
C26 C25 As2 120.8(6) . . ?
C26 C25 C30 119.6(8) . . ?
C30 C25 As2 119.6(6) . . ?
C8 C7 As1 124.0(6) . . ?
C8 C7 C12 119.9(7) . . ?
C12 C7 As1 116.0(6) . . ?
C31 C36 C35 120.6(7) . . ?
C33 C32 C31 120.5(7) . . ?
C3 C2 C1 119.9(8) . . ?
C17 C18 C13 120.7(8) . . ?
C32 C33 C34 120.1(8) . . ?
C25 C26 C27 120.9(8) . . ?
C15 C14 C13 120.7(8) . . ?
C35 C34 C33 120.0(8) . . ?
C9 C10 C11 120.3(8) . . ?
C34 C35 C36 119.2(8) . . ?
C7 C8 C9 119.3(8) . . ?
C10 C11 C12 120.1(8) . . ?
C7 C12 C11 119.4(8) . . ?
C16 C15 C14 118.9(8) . . ?
C29 C30 C25 119.1(8) . . ?
C23 C24 C19 121.3(8) . . ?
C10 C9 C8 120.9(8) . . ?
C28 C27 C26 119.2(8) . . ?
C4 C3 C2 120.6(9) . . ?
C21 C20 C19 121.8(8) . . ?
C29 C28 C27 121.1(8) . . ?
C15 C16 C17 121.7(8) . . ?
C18 C17 C16 119.1(9) . . ?
C28 C29 C30 120.1(8) . . ?
C1 C6 C5 122.4(9) . . ?
C24 C23 C22 120.3(9) . . ?
C23 C22 C21 120.1(9) . . ?
C3 C4 C5 120.5(8) . . ?
C20 C21 C22 119.5(8) . . ?
C6 C5 C4 118.2(9) . . ?

_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
;
####################################################################### 
# 
# 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_1a-Pd
_database_code_depnum_ccdc_archive 'CCDC 2087273'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H24 As2 Cl2 F6 Pd'
_chemical_formula_moiety         'C36 H24 As2 Cl2 F6 Pd'
_chemical_formula_weight         897.73
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   28.176(13)
_cell_length_b                   8.095(2)
_cell_length_c                   17.069(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.517(17)
_cell_angle_gamma                90.0000
_cell_volume                     3513(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3686
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760.00
_exptl_absorpt_coefficient_mu    2.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_T_max  0.791

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

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            16968
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         3.104
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4002
_reflns_number_gt                3034
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1478
_refine_ls_wR_factor_gt          0.1329
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4002
_refine_ls_number_parameters     214
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0812P)²+2.0008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.83
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.25 0.25 0.5 0.04171(17) Uani 1 4 d . . .
As1 As 0.16757(2) 0.10421(6) 0.45438(3) 0.04345(17) Uani 1 8 d . . .
Cl1 Cl 0.28256(6) 0.04978(19) 0.44241(10) 0.0711(4) Uani 1 8 d . . .
F1 F -0.0158(3) 0.5618(11) 0.3625(5) 0.217(4) Uani 1 8 d . . .
F2 F 0.11190(19) -0.3390(6) 0.1446(3) 0.1048(14) Uani 1 8 d . . .
F3 F 0.1739(2) -0.3137(5) 0.7501(3) 0.1039(14) Uani 1 8 d . . .
C1 C 0.1055(2) 0.2447(6) 0.4225(3) 0.0558(13) Uani 1 8 d . . .
C2 C 0.1041(3) 0.3877(7) 0.3778(4) 0.0700(16) Uani 1 8 d . . .
C3 C 0.0620(4) 0.4955(10) 0.3543(5) 0.098(3) Uani 1 8 d . . .
C4 C 0.0239(4) 0.4540(15) 0.3793(6) 0.130(4) Uani 1 8 d . . .
C5 C 0.0245(4) 0.3157(16) 0.4250(7) 0.140(4) Uani 1 8 d . . .
C6 C 0.0664(3) 0.2071(11) 0.4464(5) 0.091(2) Uani 1 8 d . . .
C7 C 0.14597(19) -0.0455(6) 0.3567(3) 0.0480(10) Uani 1 8 d . . .
C8 C 0.1042(2) -0.0102(7) 0.2790(3) 0.0595(13) Uani 1 8 d . . .
C9 C 0.0919(3) -0.1122(8) 0.2081(4) 0.0684(16) Uani 1 8 d . . .
C10 C 0.1227(3) -0.2449(7) 0.2159(4) 0.0664(16) Uani 1 8 d . . .
C11 C 0.1642(3) -0.2860(7) 0.2914(5) 0.0716(17) Uani 1 8 d . . .
C12 C 0.1765(2) -0.1850(6) 0.3636(4) 0.0595(13) Uani 1 8 d . . .
C13 C 0.1688(2) -0.0327(6) 0.5475(3) 0.0497(11) Uani 1 8 d . . .
C14 C 0.1382(3) -0.1741(7) 0.5314(4) 0.0655(14) Uani 1 8 d . . .
C15 C 0.1396(3) -0.2714(7) 0.6004(5) 0.0758(18) Uani 1 8 d . . .
C16 C 0.1717(3) -0.2215(8) 0.6820(4) 0.0695(17) Uani 1 8 d . . .
C17 C 0.2025(3) -0.0832(8) 0.7011(4) 0.0700(16) Uani 1 8 d . . .
C18 C 0.2006(2) 0.0118(7) 0.6321(3) 0.0580(13) Uani 1 8 d . . .
H2 H 0.13158 0.41205 0.36332 0.0840 Uiso 1 8 calc R . .
H3 H 0.0599 0.59135 0.32292 0.1177 Uiso 1 8 calc R . .
H5 H -0.00237 0.29461 0.44142 0.1677 Uiso 1 8 calc R . .
H6 H 0.06768 0.11015 0.47647 0.1097 Uiso 1 8 calc R . .
H8 H 0.0839 0.0833 0.2741 0.0714 Uiso 1 8 calc R . .
H9 H 0.06292 -0.08995 0.15594 0.0821 Uiso 1 8 calc R . .
H11 H 0.18405 -0.37978 0.29489 0.0860 Uiso 1 8 calc R . .
H12 H 0.2048 -0.21056 0.41605 0.0714 Uiso 1 8 calc R . .
H14 H 0.11658 -0.20447 0.47456 0.0786 Uiso 1 8 calc R . .
H15 H 0.11929 -0.36648 0.59043 0.0909 Uiso 1 8 calc R . .
H17 H 0.22391 -0.05379 0.75821 0.0840 Uiso 1 8 calc R . .
H18 H 0.22107 0.10676 0.64305 0.0696 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 As1 2.4156(11) yes . .
Pd1 As1 2.4156(11) yes . 7_556
Pd1 Cl1 2.2829(19) yes . .
Pd1 Cl1 2.2829(19) yes . 7_556
As1 C1 1.956(6) yes . .
As1 C7 1.935(5) yes . .
As1 C13 1.925(6) yes . .
F1 C4 1.349(15) yes . .
F2 C10 1.355(8) yes . .
F3 C16 1.361(9) yes . .
C1 C2 1.378(8) yes . .
C1 C6 1.365(12) yes . .
C2 C3 1.386(11) yes . .
C3 C4 1.355(17) yes . .
C4 C5 1.361(18) yes . .
C5 C6 1.388(14) yes . .
C7 C8 1.372(6) yes . .
C7 C12 1.393(8) yes . .
C8 C9 1.380(8) yes . .
C9 C10 1.352(9) yes . .
C10 C11 1.355(8) yes . .
C11 C12 1.393(9) yes . .
C13 C14 1.387(8) yes . .
C13 C18 1.380(6) yes . .
C14 C15 1.402(11) yes . .
C15 C16 1.355(9) yes . .
C16 C17 1.367(9) yes . .
C17 C18 1.388(9) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
As1 Pd1 As1 180.00(2) yes . . 7_556
As1 Pd1 Cl1 91.33(5) yes . . .
As1 Pd1 Cl1 88.67(5) yes . . 7_556
As1 Pd1 Cl1 88.67(5) yes 7_556 . .
As1 Pd1 Cl1 91.33(5) yes 7_556 . 7_556
Cl1 Pd1 Cl1 180.00(8) yes . . 7_556
Pd1 As1 C1 115.20(17) yes . . .
Pd1 As1 C7 119.05(18) yes . . .
Pd1 As1 C13 110.01(14) yes . . .
C1 As1 C7 102.3(2) yes . . .
C1 As1 C13 105.1(3) yes . . .
C7 As1 C13 103.8(2) yes . . .
As1 C1 C2 116.9(5) yes . . .
As1 C1 C6 121.9(5) yes . . .
C2 C1 C6 121.2(6) yes . . .
C1 C2 C3 120.5(8) yes . . .
C2 C3 C4 116.5(8) yes . . .
F1 C4 C3 117.9(10) yes . . .
F1 C4 C5 117.2(12) yes . . .
C3 C4 C5 124.7(11) yes . . .
C4 C5 C6 118.1(11) yes . . .
C1 C6 C5 119.0(9) yes . . .
As1 C7 C8 121.5(4) yes . . .
As1 C7 C12 118.7(3) yes . . .
C8 C7 C12 119.5(5) yes . . .
C7 C8 C9 120.7(5) yes . . .
C8 C9 C10 118.7(5) yes . . .
F2 C10 C9 118.1(5) yes . . .
F2 C10 C11 119.0(6) yes . . .
C9 C10 C11 122.9(6) yes . . .
C10 C11 C12 118.8(6) yes . . .
C7 C12 C11 119.4(5) yes . . .
As1 C13 C14 121.6(4) yes . . .
As1 C13 C18 119.1(4) yes . . .
C14 C13 C18 119.4(5) yes . . .
C13 C14 C15 120.5(5) yes . . .
C14 C15 C16 117.4(6) yes . . .
F3 C16 C15 118.6(6) yes . . .
F3 C16 C17 117.1(5) yes . . .
C15 C16 C17 124.3(7) yes . . .
C16 C17 C18 117.6(5) yes . . .
C13 C18 C17 120.9(5) yes . . .
C1 C2 H2 119.767 no . . .
C3 C2 H2 119.764 no . . .
C2 C3 H3 121.734 no . . .
C4 C3 H3 121.723 no . . .
C4 C5 H5 120.959 no . . .
C6 C5 H5 120.965 no . . .
C1 C6 H6 120.493 no . . .
C5 C6 H6 120.485 no . . .
C7 C8 H8 119.672 no . . .
C9 C8 H8 119.677 no . . .
C8 C9 H9 120.619 no . . .
C10 C9 H9 120.638 no . . .
C10 C11 H11 120.616 no . . .
C12 C11 H11 120.602 no . . .
C7 C12 H12 120.294 no . . .
C11 C12 H12 120.277 no . . .
C13 C14 H14 119.751 no . . .
C15 C14 H14 119.737 no . . .
C14 C15 H15 121.311 no . . .
C16 C15 H15 121.321 no . . .
C16 C17 H17 121.209 no . . .
C18 C17 H17 121.213 no . . .
C13 C18 H18 119.559 no . . .
C17 C18 H18 119.558 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 As1 C1 -147.14(5) no . . . .
Cl1 Pd1 As1 C7 -25.12(4) no . . . .
Cl1 Pd1 As1 C13 94.34(5) no . . . .
Cl1 Pd1 As1 C1 32.86(5) no 7_556 . . .
Cl1 Pd1 As1 C7 154.88(4) no 7_556 . . .
Cl1 Pd1 As1 C13 -85.66(5) no 7_556 . . .
Cl1 Pd1 As1 C1 -32.86(5) no . . 7_556 7_556
Cl1 Pd1 As1 C7 -154.88(4) no . . 7_556 7_556
Cl1 Pd1 As1 C13 85.66(5) no . . 7_556 7_556
Cl1 Pd1 As1 C1 147.14(5) no 7_556 . 7_556 7_556
Cl1 Pd1 As1 C7 25.12(4) no 7_556 . 7_556 7_556
Cl1 Pd1 As1 C13 -94.34(5) no 7_556 . 7_556 7_556
Pd1 As1 C1 C2 38.7(4) no . . . .
Pd1 As1 C1 C6 -138.6(3) no . . . .
Pd1 As1 C7 C8 -110.6(4) no . . . .
Pd1 As1 C7 C12 63.9(4) no . . . .
Pd1 As1 C13 C14 -153.6(3) no . . . .
Pd1 As1 C13 C18 26.9(4) no . . . .
C1 As1 C7 C8 17.7(5) no . . . .
C1 As1 C7 C12 -167.8(4) no . . . .
C7 As1 C1 C2 -91.9(4) no . . . .
C7 As1 C1 C6 90.7(4) no . . . .
C1 As1 C13 C14 81.8(4) no . . . .
C1 As1 C13 C18 -97.7(4) no . . . .
C13 As1 C1 C2 160.0(3) no . . . .
C13 As1 C1 C6 -17.4(4) no . . . .
C7 As1 C13 C14 -25.2(5) no . . . .
C7 As1 C13 C18 155.3(4) no . . . .
C13 As1 C7 C8 126.8(4) no . . . .
C13 As1 C7 C12 -58.7(4) no . . . .
As1 C1 C2 C3 -178.8(3) no . . . .
As1 C1 C6 C5 177.2(4) no . . . .
C2 C1 C6 C5 -0.1(9) no . . . .
C6 C1 C2 C3 -1.4(8) no . . . .
C1 C2 C3 C4 1.5(9) no . . . .
C2 C3 C4 F1 175.6(6) no . . . .
C2 C3 C4 C5 -0.1(13) no . . . .
F1 C4 C5 C6 -177.1(8) no . . . .
C3 C4 C5 C6 -1.3(15) no . . . .
C4 C5 C6 C1 1.4(13) no . . . .
As1 C7 C8 C9 174.9(4) no . . . .
As1 C7 C12 C11 -174.3(4) no . . . .
C8 C7 C12 C11 0.4(9) no . . . .
C12 C7 C8 C9 0.5(9) no . . . .
C7 C8 C9 C10 -1.8(10) no . . . .
C8 C9 C10 F2 -176.6(6) no . . . .
C8 C9 C10 C11 2.5(11) no . . . .
F2 C10 C11 C12 177.4(6) no . . . .
C9 C10 C11 C12 -1.7(12) no . . . .
C10 C11 C12 C7 0.2(11) no . . . .
As1 C13 C14 C15 -179.7(4) no . . . .
As1 C13 C18 C17 179.8(4) no . . . .
C14 C13 C18 C17 0.3(9) no . . . .
C18 C13 C14 C15 -0.2(9) no . . . .
C13 C14 C15 C16 0.0(11) no . . . .
C14 C15 C16 F3 -179.9(6) no . . . .
C14 C15 C16 C17 0.1(12) no . . . .
F3 C16 C17 C18 180.0(6) no . . . .
C15 C16 C17 C18 -0.1(12) no . . . .
C16 C17 C18 C13 -0.1(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C13 3.567(6) no . 7_556
Cl1 C1 3.430(6) no . 7_556
Cl1 C2 3.381(6) no . 7_556
Cl1 C7 3.563(5) no . .
Cl1 C12 3.300(6) no . .
F1 C2 3.563(12) no . .
F1 C6 3.576(12) no . .
F2 C8 3.582(8) no . .
F3 C18 3.588(8) no . .
C1 C4 2.690(13) no . .
C1 C8 3.190(9) no . .
C2 C5 2.751(15) no . .
C3 C6 2.787(12) no . .
C6 C13 3.284(9) no . .
C7 C10 2.730(8) no . .
C7 C14 3.254(10) no . .
C8 C11 2.753(9) no . .
C9 C12 2.761(7) no . .
C12 C13 3.464(9) no . .
C12 C14 3.469(11) no . .
C13 C16 2.729(9) no . .
C14 C17 2.772(8) no . .
C15 C18 2.775(9) no . .
Cl1 C15 3.435(9) no . 7_546
F1 F2 2.778(11) no . 2_565
F1 C3 3.394(11) no . 2_555
F1 C9 3.285(10) no . 2_565
F1 C10 3.139(10) no . 2_565
F2 F1 2.778(11) no . 2_545
F2 F3 3.389(6) no . 4_544
F2 C5 3.492(10) no . 4_554
F2 C6 3.239(9) no . 4_554
F2 C15 3.410(8) no . 4_544
F3 F2 3.389(6) no . 4_545
F3 C2 3.560(10) no . 4_555
F3 C8 3.437(8) no . 4_555
F3 C11 3.353(8) no . 4_545
F3 C18 3.524(7) no . 6_546
C2 F3 3.560(10) no . 4_554
C3 F1 3.394(11) no . 2_555
C5 F2 3.492(10) no . 4_555
C6 F2 3.239(9) no . 4_555
C8 F3 3.437(8) no . 4_554
C8 C16 3.550(11) no . 4_554
C9 F1 3.285(10) no . 2_545
C9 C17 3.543(11) no . 4_554
C10 F1 3.139(10) no . 2_545
C10 C17 3.558(10) no . 4_554
C11 F3 3.353(8) no . 4_544
C15 Cl1 3.435(9) no . 7_546
C15 F2 3.410(8) no . 4_545
C16 C8 3.550(11) no . 4_555
C17 C9 3.543(11) no . 4_555
C17 C10 3.558(10) no . 4_555
C18 F3 3.524(7) no . 6_556
Pd1 H2 3.4043 no . .
Pd1 H2 3.4043 no . 7_556
Pd1 H18 3.1122 no . .
Pd1 H18 3.1122 no . 7_556
As1 H2 2.8802 no . .
As1 H6 2.9967 no . .
As1 H8 2.9674 no . .
As1 H12 2.9346 no . .
As1 H14 2.9753 no . .
As1 H18 2.9088 no . .
Cl1 H2 3.1674 no . 7_556
Cl1 H12 2.9316 no . .
Cl1 H18 3.1208 no . 7_556
F1 H3 2.5094 no . .
F1 H5 2.4893 no . .
F2 H9 2.4975 no . .
F2 H11 2.5163 no . .
F3 H15 2.5225 no . .
F3 H17 2.5028 no . .
C1 H3 3.2459 no . .
C1 H5 3.2179 no . .
C1 H8 2.6768 no . .
C2 H6 3.2285 no . .
C2 H8 2.9428 no . .
C3 H5 3.2353 no . .
C4 H2 3.1776 no . .
C4 H6 3.2024 no . .
C5 H3 3.2410 no . .
C6 H2 3.2222 no . .
C6 H8 3.3385 no . .
C6 H14 3.5702 no . .
C7 H9 3.2310 no . .
C7 H11 3.2499 no . .
C7 H14 2.7972 no . .
C8 H12 3.2290 no . .
C8 H14 3.5675 no . .
C9 H11 3.2120 no . .
C10 H8 3.1904 no . .
C10 H12 3.2073 no . .
C11 H9 3.2125 no . .
C12 H8 3.2282 no . .
C12 H14 3.0347 no . .
C13 H6 2.8193 no . .
C13 H12 3.1772 no . .
C13 H15 3.2656 no . .
C13 H17 3.2506 no . .
C14 H6 2.9179 no . .
C14 H12 3.2670 no . .
C14 H18 3.2273 no . .
C15 H17 3.2392 no . .
C16 H14 3.1979 no . .
C16 H18 3.1987 no . .
C17 H15 3.2414 no . .
C18 H14 3.2274 no . .
H2 H3 2.3369 no . .
H2 H8 3.0729 no . .
H5 H6 2.3378 no . .
H6 H14 2.9024 no . .
H8 H9 2.3145 no . .
H11 H12 2.3352 no . .
H12 H14 3.0524 no . .
H14 H15 2.3467 no . .
H17 H18 2.3289 no . .
Cl1 H12 3.5724 no . 7_546
Cl1 H15 3.3910 no . 7_546
Cl1 H17 2.8532 no . 4_554
F1 H3 2.8686 no . 2_555
F1 H5 3.3679 no . 3_566
F1 H9 3.0745 no . 2_565
F2 H5 3.5916 no . 4_554
F2 H6 3.1837 no . 4_554
F2 H15 2.5974 no . 4_544
F3 H2 2.7883 no . 4_555
F3 H8 3.3116 no . 4_555
F3 H11 2.5760 no . 4_545
F3 H17 3.5276 no . 6_546
F3 H18 2.8022 no . 6_546
C3 H3 3.5486 no . 2_555
C3 H14 3.1242 no . 1_565
C4 H3 3.4211 no . 2_555
C7 H17 3.3875 no . 4_554
C8 H17 3.5794 no . 4_554
C9 H3 3.4546 no . 1_545
C10 H3 3.3184 no . 1_545
C10 H17 3.5666 no . 4_554
C11 H2 3.0492 no . 1_545
C11 H3 3.3572 no . 1_545
C11 H17 3.3968 no . 4_554
C12 H2 3.4974 no . 1_545
C12 H3 3.5469 no . 1_545
C12 H17 3.2916 no . 4_554
C16 H18 3.4939 no . 6_546
C17 H11 3.1819 no . 7_546
C18 H11 3.1253 no . 7_546
H2 F3 2.7883 no . 4_554
H2 C11 3.0492 no . 1_565
H2 C12 3.4974 no . 1_565
H2 H11 2.8066 no . 1_565
H2 H12 3.5775 no . 1_565
H3 F1 2.8686 no . 2_555
H3 C3 3.5486 no . 2_555
H3 C4 3.4211 no . 2_555
H3 C9 3.4546 no . 1_565
H3 C10 3.3184 no . 1_565
H3 C11 3.3572 no . 1_565
H3 C12 3.5469 no . 1_565
H3 H3 3.2173 no . 2_555
H3 H14 2.9018 no . 1_565
H5 F1 3.3679 no . 3_566
H5 F2 3.5916 no . 4_555
H5 H9 3.5944 no . 2_555
H5 H15 3.1533 no . 3_556
H6 F2 3.1837 no . 4_555
H6 H9 3.1278 no . 4_555
H8 F3 3.3116 no . 4_554
H9 F1 3.0745 no . 2_545
H9 H5 3.5944 no . 2_555
H9 H6 3.1278 no . 4_554
H11 F3 2.5760 no . 4_544
H11 C17 3.1819 no . 7_546
H11 C18 3.1253 no . 7_546
H11 H2 2.8066 no . 1_545
H11 H17 3.1402 no . 7_546
H11 H18 3.0339 no . 7_546
H12 Cl1 3.5724 no . 7_546
H12 H2 3.5775 no . 1_545
H12 H12 2.9698 no . 7_546
H14 C3 3.1242 no . 1_545
H14 H3 2.9018 no . 1_545
H15 Cl1 3.3910 no . 7_546
H15 F2 2.5974 no . 4_545
H15 H5 3.1533 no . 3_556
H17 Cl1 2.8532 no . 4_555
H17 F3 3.5276 no . 6_556
H17 C7 3.3875 no . 4_555
H17 C8 3.5794 no . 4_555
H17 C10 3.5666 no . 4_555
H17 C11 3.3968 no . 4_555
H17 C12 3.2916 no . 4_555
H17 H11 3.1402 no . 7_546
H17 H18 3.2469 no . 6_546
H18 F3 2.8022 no . 6_556
H18 C16 3.4939 no . 6_556
H18 H11 3.0339 no . 7_546
H18 H17 3.2469 no . 6_556

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

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



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_1k-Pd
_database_code_depnum_ccdc_archive 'CCDC 2087275'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C48 H54 As2 Cl2 O12 Pd'
_chemical_formula_moiety         'C48 H54 As2 Cl2 O12 Pd'
_chemical_formula_weight         1150.10
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.720(2)
_cell_length_b                   22.095(4)
_cell_length_c                   18.916(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.014(11)
_cell_angle_gamma                90.0000
_cell_volume                     5235.1(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11622
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336.00
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_T_max  0.702

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

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            46271
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11573
_reflns_number_gt                9488
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.2223
_refine_ls_wR_factor_gt          0.1922
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11573
_refine_ls_number_parameters     586
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1372P)²+7.1734P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.73
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.46777(3) 0.13513(2) 0.81473(2) 0.03103(14) Uani 1 4 d . . .
As1 As 0.34694(4) 0.05972(2) 0.75294(3) 0.03263(16) Uani 1 4 d . . .
As2 As 0.60436(4) 0.20381(2) 0.87384(3) 0.03191(15) Uani 1 4 d . . .
Cl1 Cl 0.60326(10) 0.08560(6) 0.77208(8) 0.0493(3) Uani 1 4 d . . .
Cl2 Cl 0.33151(11) 0.18760(7) 0.85191(9) 0.0533(4) Uani 1 4 d . . .
O1 O 0.5326(5) -0.1010(2) 0.9317(3) 0.0835(18) Uani 1 4 d . . .
O2 O 0.3956(5) -0.1672(2) 0.6878(3) 0.0714(14) Uani 1 4 d . . .
O3 O 0.4838(6) 0.1019(5) 0.5128(3) 0.133(4) Uani 1 4 d . . .
O4 O 0.1213(4) 0.0251(3) 0.4993(3) 0.0818(17) Uani 1 4 d . . .
O5 O -0.0345(3) 0.1479(2) 0.7374(3) 0.0625(12) Uani 1 4 d . . .
O6 O 0.0052(5) -0.0563(3) 0.8163(5) 0.112(3) Uani 1 4 d . . .
O7 O 0.7630(5) 0.4101(2) 0.8097(3) 0.0705(14) Uani 1 4 d . . .
O8 O 0.6636(6) 0.2752(3) 0.6139(3) 0.0861(18) Uani 1 4 d . . .
O9 O 0.6998(5) 0.2872(3) 1.1426(3) 0.0756(16) Uani 1 4 d . . .
O10 O 0.3912(5) 0.3643(3) 1.0054(3) 0.088(2) Uani 1 4 d . . .
O11 O 1.0206(3) 0.1752(3) 0.9323(3) 0.0726(15) Uani 1 4 d . . .
O12 O 0.8094(4) 0.0188(2) 1.0098(4) 0.0849(19) Uani 1 4 d . . .
C1 C 0.4001(4) -0.0216(2) 0.7744(3) 0.0362(10) Uani 1 4 d . . .
C2 C 0.4518(5) -0.0339(3) 0.8438(3) 0.0462(12) Uani 1 4 d . . .
C3 C 0.4843(5) -0.0927(3) 0.8621(3) 0.0528(15) Uani 1 4 d . . .
C4 C 0.4675(5) -0.1389(3) 0.8113(4) 0.0550(16) Uani 1 4 d . . .
C5 C 0.4160(5) -0.1256(3) 0.7420(3) 0.0503(13) Uani 1 4 d . . .
C6 C 0.3828(5) -0.0662(2) 0.7232(3) 0.0436(12) Uani 1 4 d . . .
C7 C 0.3258(4) 0.0631(2) 0.6489(3) 0.0380(10) Uani 1 4 d . . .
C8 C 0.4108(5) 0.0828(4) 0.6149(4) 0.0620(17) Uani 1 4 d . . .
C9 C 0.3969(6) 0.0829(4) 0.5401(4) 0.072(2) Uani 1 4 d . . .
C10 C 0.3007(6) 0.0634(3) 0.4992(3) 0.0567(16) Uani 1 4 d . . .
C11 C 0.2187(5) 0.0449(3) 0.5334(3) 0.0500(13) Uani 1 4 d . . .
C12 C 0.2308(5) 0.0445(3) 0.6080(3) 0.0479(13) Uani 1 4 d . . .
C13 C 0.2004(4) 0.0529(2) 0.7692(3) 0.0359(10) Uani 1 4 d . . .
C14 C 0.1338(4) 0.1028(2) 0.7537(3) 0.0405(11) Uani 1 4 d . . .
C15 C 0.0244(4) 0.0972(3) 0.7567(3) 0.0442(12) Uani 1 4 d . . .
C16 C -0.0154(5) 0.0437(3) 0.7783(4) 0.0601(17) Uani 1 4 d . . .
C17 C 0.0518(5) -0.0052(3) 0.7945(5) 0.069(2) Uani 1 4 d . . .
C18 C 0.1616(5) -0.0014(3) 0.7911(4) 0.0520(14) Uani 1 4 d . . .
C19 C 0.6470(4) 0.2609(2) 0.8059(3) 0.0370(10) Uani 1 4 d . . .
C20 C 0.6908(5) 0.3159(2) 0.8302(3) 0.0439(12) Uani 1 4 d . . .
C21 C 0.7229(5) 0.3565(3) 0.7809(3) 0.0500(14) Uani 1 4 d . . .
C22 C 0.7130(5) 0.3413(3) 0.7097(4) 0.0554(15) Uani 1 4 d . . .
C23 C 0.6691(5) 0.2858(3) 0.6865(3) 0.0509(13) Uani 1 4 d . . .
C24 C 0.6344(5) 0.2455(2) 0.7336(3) 0.0427(11) Uani 1 4 d . . .
C25 C 0.5827(4) 0.2551(2) 0.9545(3) 0.0344(9) Uani 1 4 d . . .
C26 C 0.6551(4) 0.2516(3) 1.0188(3) 0.0441(12) Uani 1 4 d . . .
C27 C 0.6355(5) 0.2873(3) 1.0763(3) 0.0461(12) Uani 1 4 d . . .
C28 C 0.5454(6) 0.3244(3) 1.0698(4) 0.0564(15) Uani 1 4 d . . .
C29 C 0.4762(5) 0.3266(3) 1.0056(4) 0.0540(15) Uani 1 4 d . . .
C30 C 0.4940(5) 0.2923(2) 0.9463(3) 0.0450(12) Uani 1 4 d . . .
C31 C 0.7342(4) 0.1611(2) 0.9137(3) 0.0371(10) Uani 1 4 d . . .
C32 C 0.8356(4) 0.1837(3) 0.9098(3) 0.0431(12) Uani 1 4 d . . .
C33 C 0.9254(4) 0.1494(3) 0.9390(3) 0.0496(13) Uani 1 4 d . . .
C34 C 0.9138(5) 0.0950(3) 0.9714(4) 0.0551(15) Uani 1 4 d . . .
C35 C 0.8121(5) 0.0732(3) 0.9762(4) 0.0555(15) Uani 1 4 d . . .
C36 C 0.7210(4) 0.1063(3) 0.9465(3) 0.0464(13) Uani 1 4 d . . .
C37 C 0.5796(7) -0.1588(4) 0.9514(4) 0.075(2) Uani 1 4 d . . .
C38 C 0.4356(9) -0.2273(3) 0.7020(5) 0.087(3) Uani 1 4 d . . .
C39 C 0.4830(10) 0.0974(10) 0.4389(5) 0.177(9) Uani 1 4 d . . .
C40 C 0.1045(8) 0.0181(6) 0.4231(4) 0.101(3) Uani 1 4 d . . .
C41 C -0.1472(6) 0.1413(4) 0.7250(6) 0.085(3) Uani 1 4 d . . .
C42 C 0.0673(8) -0.1102(4) 0.8269(8) 0.116(4) Uani 1 4 d . . .
C43 C 0.7994(7) 0.4539(3) 0.7641(5) 0.070(2) Uani 1 4 d . . .
C44 C 0.6130(9) 0.2213(4) 0.5839(4) 0.090(3) Uani 1 4 d . . .
C45 C 0.7921(8) 0.2516(6) 1.1529(5) 0.109(4) Uani 1 4 d . . .
C46 C 0.3157(9) 0.3692(5) 0.9412(6) 0.115(4) Uani 1 4 d . . .
C47 C 1.1153(5) 0.1395(5) 0.9532(5) 0.083(3) Uani 1 4 d . . .
C48 C 0.7086(7) -0.0082(4) 1.0110(8) 0.112(4) Uani 1 4 d . . .
H2 H 0.46455 -0.00311 0.87765 0.0554 Uiso 1 4 calc R . .
H4 H 0.49039 -0.17808 0.82348 0.0660 Uiso 1 4 calc R . .
H6 H 0.34951 -0.05727 0.67664 0.0523 Uiso 1 4 calc R . .
H8 H 0.47504 0.09545 0.64214 0.0743 Uiso 1 4 calc R . .
H10 H 0.29201 0.06287 0.44939 0.0680 Uiso 1 4 calc R . .
H12 H 0.17494 0.03167 0.63019 0.0575 Uiso 1 4 calc R . .
H14 H 0.16132 0.13956 0.74149 0.0486 Uiso 1 4 calc R . .
H16 H -0.08714 0.04046 0.78191 0.0721 Uiso 1 4 calc R . .
H18 H 0.20668 -0.03433 0.80315 0.0624 Uiso 1 4 calc R . .
H20 H 0.69901 0.32585 0.87857 0.0527 Uiso 1 4 calc R . .
H22 H 0.73552 0.368 0.67736 0.0665 Uiso 1 4 calc R . .
H24 H 0.60338 0.20884 0.71726 0.0512 Uiso 1 4 calc R . .
H26 H 0.71438 0.22639 1.02338 0.0529 Uiso 1 4 calc R . .
H28 H 0.53261 0.34737 1.10859 0.0676 Uiso 1 4 calc R . .
H30 H 0.44728 0.29456 0.90266 0.0539 Uiso 1 4 calc R . .
H32 H 0.8433 0.22083 0.88809 0.0517 Uiso 1 4 calc R . .
H34 H 0.97387 0.07248 0.99038 0.0662 Uiso 1 4 calc R . .
H36 H 0.65314 0.09164 0.94868 0.0557 Uiso 1 4 calc R . .
H37A H 0.61056 -0.15848 1.00148 0.0900 Uiso 1 4 calc R . .
H37B H 0.52559 -0.18953 0.94268 0.0900 Uiso 1 4 calc R . .
H37C H 0.63401 -0.16698 0.92342 0.0900 Uiso 1 4 calc R . .
H38A H 0.41584 -0.25181 0.6599 0.1045 Uiso 1 4 calc R . .
H38B H 0.512 -0.22614 0.71489 0.1045 Uiso 1 4 calc R . .
H38C H 0.40588 -0.2444 0.74089 0.1045 Uiso 1 4 calc R . .
H39A H 0.54914 0.11245 0.42811 0.2124 Uiso 1 4 calc R . .
H39B H 0.47436 0.05572 0.42453 0.2124 Uiso 1 4 calc R . .
H39C H 0.42484 0.12073 0.41349 0.2124 Uiso 1 4 calc R . .
H40A H 0.03305 0.004 0.40647 0.1206 Uiso 1 4 calc R . .
H40B H 0.11458 0.0563 0.40111 0.1206 Uiso 1 4 calc R . .
H40C H 0.15448 -0.01083 0.41055 0.1206 Uiso 1 4 calc R . .
H41A H -0.18008 0.17969 0.71183 0.1014 Uiso 1 4 calc R . .
H41B H -0.16819 0.11277 0.68686 0.1014 Uiso 1 4 calc R . .
H41C H -0.16949 0.12685 0.76793 0.1014 Uiso 1 4 calc R . .
H42A H 0.02517 -0.14223 0.84195 0.1393 Uiso 1 4 calc R . .
H42B H 0.08963 -0.12143 0.78274 0.1393 Uiso 1 4 calc R . .
H42C H 0.12901 -0.10339 0.86314 0.1393 Uiso 1 4 calc R . .
H43A H 0.82507 0.48897 0.79175 0.0842 Uiso 1 4 calc R . .
H43B H 0.85606 0.43691 0.74295 0.0842 Uiso 1 4 calc R . .
H43C H 0.74143 0.4653 0.72687 0.0842 Uiso 1 4 calc R . .
H44A H 0.61509 0.21995 0.53341 0.1079 Uiso 1 4 calc R . .
H44B H 0.64975 0.18674 0.607 0.1079 Uiso 1 4 calc R . .
H44C H 0.54012 0.22085 0.59099 0.1079 Uiso 1 4 calc R . .
H45A H 0.82882 0.25603 1.20141 0.1309 Uiso 1 4 calc R . .
H45B H 0.77294 0.20994 1.14387 0.1309 Uiso 1 4 calc R . .
H45C H 0.83791 0.26444 1.1204 0.1309 Uiso 1 4 calc R . .
H46A H 0.26038 0.39694 0.94829 0.1382 Uiso 1 4 calc R . .
H46B H 0.35047 0.38383 0.90337 0.1382 Uiso 1 4 calc R . .
H46C H 0.28502 0.33018 0.92833 0.1382 Uiso 1 4 calc R . .
H47A H 1.17661 0.16251 0.94603 0.1002 Uiso 1 4 calc R . .
H47B H 1.12206 0.12877 1.00297 0.1002 Uiso 1 4 calc R . .
H47C H 1.11056 0.1034 0.92461 0.1002 Uiso 1 4 calc R . .
H48A H 0.71847 -0.046 1.03623 0.1338 Uiso 1 4 calc R . .
H48B H 0.66625 0.01836 1.03488 0.1338 Uiso 1 4 calc R . .
H48C H 0.67275 -0.01511 0.96269 0.1338 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 As1 2.4248(7) yes . .
Pd1 As2 2.4281(7) yes . .
Pd1 Cl1 2.3026(15) yes . .
Pd1 Cl2 2.2949(16) yes . .
As1 C1 1.937(5) yes . .
As1 C7 1.941(5) yes . .
As1 C13 1.947(5) yes . .
As2 C19 1.944(5) yes . .
As2 C25 1.958(5) yes . .
As2 C31 1.937(5) yes . .
O1 C3 1.365(8) yes . .
O1 C37 1.430(9) yes . .
O2 C5 1.368(8) yes . .
O2 C38 1.432(9) yes . .
O3 C9 1.365(11) yes . .
O3 C39 1.398(12) yes . .
O4 C11 1.366(8) yes . .
O4 C40 1.427(9) yes . .
O5 C15 1.363(7) yes . .
O5 C41 1.419(8) yes . .
O6 C17 1.372(10) yes . .
O6 C42 1.425(11) yes . .
O7 C21 1.365(7) yes . .
O7 C43 1.427(10) yes . .
O8 C23 1.385(8) yes . .
O8 C44 1.424(11) yes . .
O9 C27 1.373(7) yes . .
O9 C45 1.398(12) yes . .
O10 C29 1.364(9) yes . .
O10 C46 1.415(12) yes . .
O11 C33 1.363(8) yes . .
O11 C47 1.437(9) yes . .
O12 C35 1.362(9) yes . .
O12 C48 1.419(11) yes . .
C1 C2 1.388(7) yes . .
C1 C6 1.373(7) yes . .
C2 C3 1.389(8) yes . .
C3 C4 1.393(9) yes . .
C4 C5 1.390(9) yes . .
C5 C6 1.405(8) yes . .
C7 C8 1.420(9) yes . .
C7 C12 1.379(7) yes . .
C8 C9 1.395(10) yes . .
C9 C10 1.397(10) yes . .
C10 C11 1.381(10) yes . .
C11 C12 1.393(8) yes . .
C13 C14 1.389(7) yes . .
C13 C18 1.388(8) yes . .
C14 C15 1.408(7) yes . .
C15 C16 1.376(9) yes . .
C16 C17 1.377(9) yes . .
C17 C18 1.412(9) yes . .
C19 C20 1.381(7) yes . .
C19 C24 1.390(8) yes . .
C20 C21 1.405(9) yes . .
C21 C22 1.371(9) yes . .
C22 C23 1.386(9) yes . .
C23 C24 1.386(9) yes . .
C25 C26 1.394(7) yes . .
C25 C30 1.384(7) yes . .
C26 C27 1.399(8) yes . .
C27 C28 1.397(9) yes . .
C28 C29 1.371(9) yes . .
C29 C30 1.405(9) yes . .
C31 C32 1.397(7) yes . .
C31 C36 1.384(8) yes . .
C32 C33 1.402(8) yes . .
C33 C34 1.370(9) yes . .
C34 C35 1.398(9) yes . .
C35 C36 1.403(8) yes . .
C2 H2 0.930 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C8 H8 0.930 no . .
C10 H10 0.930 no . .
C12 H12 0.930 no . .
C14 H14 0.930 no . .
C16 H16 0.930 no . .
C18 H18 0.930 no . .
C20 H20 0.930 no . .
C22 H22 0.930 no . .
C24 H24 0.930 no . .
C26 H26 0.930 no . .
C28 H28 0.930 no . .
C30 H30 0.930 no . .
C32 H32 0.930 no . .
C34 H34 0.930 no . .
C36 H36 0.930 no . .
C37 H37A 0.960 no . .
C37 H37B 0.960 no . .
C37 H37C 0.960 no . .
C38 H38A 0.960 no . .
C38 H38B 0.960 no . .
C38 H38C 0.960 no . .
C39 H39A 0.960 no . .
C39 H39B 0.960 no . .
C39 H39C 0.960 no . .
C40 H40A 0.960 no . .
C40 H40B 0.960 no . .
C40 H40C 0.960 no . .
C41 H41A 0.960 no . .
C41 H41B 0.960 no . .
C41 H41C 0.960 no . .
C42 H42A 0.960 no . .
C42 H42B 0.960 no . .
C42 H42C 0.960 no . .
C43 H43A 0.960 no . .
C43 H43B 0.960 no . .
C43 H43C 0.960 no . .
C44 H44A 0.960 no . .
C44 H44B 0.960 no . .
C44 H44C 0.960 no . .
C45 H45A 0.960 no . .
C45 H45B 0.960 no . .
C45 H45C 0.960 no . .
C46 H46A 0.960 no . .
C46 H46B 0.960 no . .
C46 H46C 0.960 no . .
C47 H47A 0.960 no . .
C47 H47B 0.960 no . .
C47 H47C 0.960 no . .
C48 H48A 0.960 no . .
C48 H48B 0.960 no . .
C48 H48C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
As1 Pd1 As2 173.82(3) yes . . .
As1 Pd1 Cl1 87.41(4) yes . . .
As1 Pd1 Cl2 92.62(4) yes . . .
As2 Pd1 Cl1 86.51(4) yes . . .
As2 Pd1 Cl2 93.51(4) yes . . .
Cl1 Pd1 Cl2 176.99(6) yes . . .
Pd1 As1 C1 111.54(14) yes . . .
Pd1 As1 C7 115.28(15) yes . . .
Pd1 As1 C13 121.38(15) yes . . .
C1 As1 C7 103.3(2) yes . . .
C1 As1 C13 101.8(2) yes . . .
C7 As1 C13 101.3(2) yes . . .
Pd1 As2 C19 111.13(14) yes . . .
Pd1 As2 C25 122.31(14) yes . . .
Pd1 As2 C31 111.60(15) yes . . .
C19 As2 C25 103.4(2) yes . . .
C19 As2 C31 104.9(2) yes . . .
C25 As2 C31 101.8(2) yes . . .
C3 O1 C37 118.0(6) yes . . .
C5 O2 C38 117.9(6) yes . . .
C9 O3 C39 119.3(8) yes . . .
C11 O4 C40 118.4(6) yes . . .
C15 O5 C41 116.8(6) yes . . .
C17 O6 C42 118.2(7) yes . . .
C21 O7 C43 119.0(6) yes . . .
C23 O8 C44 118.6(6) yes . . .
C27 O9 C45 118.7(6) yes . . .
C29 O10 C46 118.0(7) yes . . .
C33 O11 C47 117.4(6) yes . . .
C35 O12 C48 118.3(6) yes . . .
As1 C1 C2 118.1(4) yes . . .
As1 C1 C6 120.7(4) yes . . .
C2 C1 C6 121.1(5) yes . . .
C1 C2 C3 119.4(5) yes . . .
O1 C3 C2 115.5(5) yes . . .
O1 C3 C4 123.9(5) yes . . .
C2 C3 C4 120.6(5) yes . . .
C3 C4 C5 119.1(5) yes . . .
O2 C5 C4 124.2(5) yes . . .
O2 C5 C6 115.3(5) yes . . .
C4 C5 C6 120.5(5) yes . . .
C1 C6 C5 119.2(5) yes . . .
As1 C7 C8 119.3(4) yes . . .
As1 C7 C12 120.7(4) yes . . .
C8 C7 C12 119.9(5) yes . . .
C7 C8 C9 119.2(6) yes . . .
O3 C9 C8 114.6(6) yes . . .
O3 C9 C10 125.0(6) yes . . .
C8 C9 C10 120.4(7) yes . . .
C9 C10 C11 119.5(6) yes . . .
O4 C11 C10 124.8(5) yes . . .
O4 C11 C12 114.1(6) yes . . .
C10 C11 C12 121.1(5) yes . . .
C7 C12 C11 119.9(6) yes . . .
As1 C13 C14 118.1(4) yes . . .
As1 C13 C18 120.9(4) yes . . .
C14 C13 C18 120.9(5) yes . . .
C13 C14 C15 119.5(5) yes . . .
O5 C15 C14 114.7(5) yes . . .
O5 C15 C16 125.0(5) yes . . .
C14 C15 C16 120.3(5) yes . . .
C15 C16 C17 119.5(6) yes . . .
O6 C17 C16 115.3(6) yes . . .
O6 C17 C18 123.0(6) yes . . .
C16 C17 C18 121.6(6) yes . . .
C13 C18 C17 118.1(5) yes . . .
As2 C19 C20 119.5(4) yes . . .
As2 C19 C24 119.6(4) yes . . .
C20 C19 C24 120.9(5) yes . . .
C19 C20 C21 119.2(5) yes . . .
O7 C21 C20 114.9(5) yes . . .
O7 C21 C22 124.6(6) yes . . .
C20 C21 C22 120.5(5) yes . . .
C21 C22 C23 119.3(6) yes . . .
O8 C23 C22 114.4(6) yes . . .
O8 C23 C24 124.2(6) yes . . .
C22 C23 C24 121.4(6) yes . . .
C19 C24 C23 118.6(5) yes . . .
As2 C25 C26 119.1(4) yes . . .
As2 C25 C30 118.6(4) yes . . .
C26 C25 C30 122.2(5) yes . . .
C25 C26 C27 117.9(5) yes . . .
O9 C27 C26 123.4(5) yes . . .
O9 C27 C28 115.5(5) yes . . .
C26 C27 C28 121.1(5) yes . . .
C27 C28 C29 119.3(6) yes . . .
O10 C29 C28 114.3(6) yes . . .
O10 C29 C30 124.3(6) yes . . .
C28 C29 C30 121.4(6) yes . . .
C25 C30 C29 118.2(5) yes . . .
As2 C31 C32 122.5(4) yes . . .
As2 C31 C36 116.1(4) yes . . .
C32 C31 C36 121.4(5) yes . . .
C31 C32 C33 118.9(5) yes . . .
O11 C33 C32 114.5(6) yes . . .
O11 C33 C34 125.1(5) yes . . .
C32 C33 C34 120.4(5) yes . . .
C33 C34 C35 120.3(5) yes . . .
O12 C35 C34 115.7(6) yes . . .
O12 C35 C36 124.1(6) yes . . .
C34 C35 C36 120.2(6) yes . . .
C31 C36 C35 118.7(5) yes . . .
C1 C2 H2 120.281 no . . .
C3 C2 H2 120.275 no . . .
C3 C4 H4 120.433 no . . .
C5 C4 H4 120.430 no . . .
C1 C6 H6 120.411 no . . .
C5 C6 H6 120.392 no . . .
C7 C8 H8 120.399 no . . .
C9 C8 H8 120.392 no . . .
C9 C10 H10 120.252 no . . .
C11 C10 H10 120.245 no . . .
C7 C12 H12 120.061 no . . .
C11 C12 H12 120.076 no . . .
C13 C14 H14 120.246 no . . .
C15 C14 H14 120.247 no . . .
C15 C16 H16 120.233 no . . .
C17 C16 H16 120.223 no . . .
C13 C18 H18 120.973 no . . .
C17 C18 H18 120.966 no . . .
C19 C20 H20 120.396 no . . .
C21 C20 H20 120.384 no . . .
C21 C22 H22 120.336 no . . .
C23 C22 H22 120.350 no . . .
C19 C24 H24 120.677 no . . .
C23 C24 H24 120.684 no . . .
C25 C26 H26 121.072 no . . .
C27 C26 H26 121.068 no . . .
C27 C28 H28 120.339 no . . .
C29 C28 H28 120.351 no . . .
C25 C30 H30 120.900 no . . .
C29 C30 H30 120.902 no . . .
C31 C32 H32 120.569 no . . .
C33 C32 H32 120.560 no . . .
C33 C34 H34 119.820 no . . .
C35 C34 H34 119.832 no . . .
C31 C36 H36 120.651 no . . .
C35 C36 H36 120.647 no . . .
O1 C37 H37A 109.459 no . . .
O1 C37 H37B 109.469 no . . .
O1 C37 H37C 109.475 no . . .
H37A C37 H37B 109.477 no . . .
H37A C37 H37C 109.472 no . . .
H37B C37 H37C 109.476 no . . .
O2 C38 H38A 109.469 no . . .
O2 C38 H38B 109.480 no . . .
O2 C38 H38C 109.474 no . . .
H38A C38 H38B 109.466 no . . .
H38A C38 H38C 109.466 no . . .
H38B C38 H38C 109.472 no . . .
O3 C39 H39A 109.477 no . . .
O3 C39 H39B 109.464 no . . .
O3 C39 H39C 109.479 no . . .
H39A C39 H39B 109.468 no . . .
H39A C39 H39C 109.473 no . . .
H39B C39 H39C 109.466 no . . .
O4 C40 H40A 109.465 no . . .
O4 C40 H40B 109.473 no . . .
O4 C40 H40C 109.468 no . . .
H40A C40 H40B 109.475 no . . .
H40A C40 H40C 109.461 no . . .
H40B C40 H40C 109.486 no . . .
O5 C41 H41A 109.464 no . . .
O5 C41 H41B 109.481 no . . .
O5 C41 H41C 109.467 no . . .
H41A C41 H41B 109.465 no . . .
H41A C41 H41C 109.473 no . . .
H41B C41 H41C 109.477 no . . .
O6 C42 H42A 109.467 no . . .
O6 C42 H42B 109.467 no . . .
O6 C42 H42C 109.462 no . . .
H42A C42 H42B 109.476 no . . .
H42A C42 H42C 109.478 no . . .
H42B C42 H42C 109.477 no . . .
O7 C43 H43A 109.462 no . . .
O7 C43 H43B 109.478 no . . .
O7 C43 H43C 109.468 no . . .
H43A C43 H43B 109.471 no . . .
H43A C43 H43C 109.463 no . . .
H43B C43 H43C 109.486 no . . .
O8 C44 H44A 109.484 no . . .
O8 C44 H44B 109.475 no . . .
O8 C44 H44C 109.478 no . . .
H44A C44 H44B 109.466 no . . .
H44A C44 H44C 109.466 no . . .
H44B C44 H44C 109.457 no . . .
O9 C45 H45A 109.473 no . . .
O9 C45 H45B 109.472 no . . .
O9 C45 H45C 109.474 no . . .
H45A C45 H45B 109.478 no . . .
H45A C45 H45C 109.464 no . . .
H45B C45 H45C 109.467 no . . .
O10 C46 H46A 109.472 no . . .
O10 C46 H46B 109.469 no . . .
O10 C46 H46C 109.472 no . . .
H46A C46 H46B 109.465 no . . .
H46A C46 H46C 109.477 no . . .
H46B C46 H46C 109.472 no . . .
O11 C47 H47A 109.482 no . . .
O11 C47 H47B 109.467 no . . .
O11 C47 H47C 109.475 no . . .
H47A C47 H47B 109.465 no . . .
H47A C47 H47C 109.471 no . . .
H47B C47 H47C 109.467 no . . .
O12 C48 H48A 109.468 no . . .
O12 C48 H48B 109.462 no . . .
O12 C48 H48C 109.467 no . . .
H48A C48 H48B 109.477 no . . .
H48A C48 H48C 109.477 no . . .
H48B C48 H48C 109.476 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 As1 C1 49.31(5) no . . . .
Cl1 Pd1 As1 C7 -68.04(4) no . . . .
Cl1 Pd1 As1 C13 169.19(4) no . . . .
Cl2 Pd1 As1 C1 -133.70(5) no . . . .
Cl2 Pd1 As1 C7 108.94(5) no . . . .
Cl2 Pd1 As1 C13 -13.83(5) no . . . .
Cl1 Pd1 As2 C19 76.74(4) no . . . .
Cl1 Pd1 As2 C25 -160.61(4) no . . . .
Cl1 Pd1 As2 C31 -39.92(5) no . . . .
Cl2 Pd1 As2 C19 -100.24(5) no . . . .
Cl2 Pd1 As2 C25 22.41(5) no . . . .
Cl2 Pd1 As2 C31 143.10(5) no . . . .
Pd1 As1 C1 C2 37.6(4) no . . . .
Pd1 As1 C1 C6 -145.2(3) no . . . .
Pd1 As1 C7 C8 31.8(4) no . . . .
Pd1 As1 C7 C12 -150.5(3) no . . . .
Pd1 As1 C13 C14 60.0(4) no . . . .
Pd1 As1 C13 C18 -124.2(3) no . . . .
C1 As1 C7 C8 -90.1(3) no . . . .
C1 As1 C7 C12 87.5(4) no . . . .
C7 As1 C1 C2 162.0(3) no . . . .
C7 As1 C1 C6 -20.8(4) no . . . .
C1 As1 C13 C14 -175.5(3) no . . . .
C1 As1 C13 C18 0.4(4) no . . . .
C13 As1 C1 C2 -93.2(3) no . . . .
C13 As1 C1 C6 84.0(4) no . . . .
C7 As1 C13 C14 -69.2(4) no . . . .
C7 As1 C13 C18 106.7(3) no . . . .
C13 As1 C7 C8 164.8(3) no . . . .
C13 As1 C7 C12 -17.6(4) no . . . .
Pd1 As2 C19 C20 155.8(3) no . . . .
Pd1 As2 C19 C24 -25.1(4) no . . . .
Pd1 As2 C25 C26 124.4(3) no . . . .
Pd1 As2 C25 C30 -53.5(4) no . . . .
Pd1 As2 C31 C32 139.2(3) no . . . .
Pd1 As2 C31 C36 -40.5(4) no . . . .
C19 As2 C25 C26 -109.4(3) no . . . .
C19 As2 C25 C30 72.7(4) no . . . .
C25 As2 C19 C20 22.8(4) no . . . .
C25 As2 C19 C24 -158.1(3) no . . . .
C19 As2 C31 C32 18.8(4) no . . . .
C19 As2 C31 C36 -160.9(3) no . . . .
C31 As2 C19 C20 -83.5(4) no . . . .
C31 As2 C19 C24 95.6(3) no . . . .
C25 As2 C31 C32 -88.7(4) no . . . .
C25 As2 C31 C36 91.6(4) no . . . .
C31 As2 C25 C26 -0.8(4) no . . . .
C31 As2 C25 C30 -178.7(3) no . . . .
C37 O1 C3 C2 -172.4(6) no . . . .
C37 O1 C3 C4 7.5(10) no . . . .
C38 O2 C5 C4 -4.2(11) no . . . .
C38 O2 C5 C6 174.8(7) no . . . .
C39 O3 C9 C8 172.8(12) no . . . .
C39 O3 C9 C10 -5.9(17) no . . . .
C40 O4 C11 C10 5.4(11) no . . . .
C40 O4 C11 C12 -173.8(7) no . . . .
C41 O5 C15 C14 167.3(6) no . . . .
C41 O5 C15 C16 -13.2(9) no . . . .
C42 O6 C17 C16 173.8(9) no . . . .
C42 O6 C17 C18 -8.4(14) no . . . .
C43 O7 C21 C20 178.9(5) no . . . .
C43 O7 C21 C22 -1.1(9) no . . . .
C44 O8 C23 C22 -175.7(7) no . . . .
C44 O8 C23 C24 4.3(11) no . . . .
C45 O9 C27 C26 2.7(10) no . . . .
C45 O9 C27 C28 -179.3(7) no . . . .
C46 O10 C29 C28 -180.0(7) no . . . .
C46 O10 C29 C30 0.0(10) no . . . .
C47 O11 C33 C32 -172.7(6) no . . . .
C47 O11 C33 C34 7.8(10) no . . . .
C48 O12 C35 C34 -174.7(8) no . . . .
C48 O12 C35 C36 4.2(11) no . . . .
As1 C1 C2 C3 175.6(3) no . . . .
As1 C1 C6 C5 -175.7(3) no . . . .
C2 C1 C6 C5 1.4(8) no . . . .
C6 C1 C2 C3 -1.5(8) no . . . .
C1 C2 C3 O1 -178.8(5) no . . . .
C1 C2 C3 C4 1.4(9) no . . . .
O1 C3 C4 C5 179.1(6) no . . . .
C2 C3 C4 C5 -1.1(10) no . . . .
C3 C4 C5 O2 179.8(6) no . . . .
C3 C4 C5 C6 0.9(10) no . . . .
O2 C5 C6 C1 179.9(5) no . . . .
C4 C5 C6 C1 -1.1(9) no . . . .
As1 C7 C8 C9 177.5(4) no . . . .
As1 C7 C12 C11 -177.4(3) no . . . .
C8 C7 C12 C11 0.2(8) no . . . .
C12 C7 C8 C9 -0.2(9) no . . . .
C7 C8 C9 O3 -179.2(6) no . . . .
C7 C8 C9 C10 -0.4(12) no . . . .
O3 C9 C10 C11 179.7(8) no . . . .
C8 C9 C10 C11 1.1(12) no . . . .
C9 C10 C11 O4 179.9(6) no . . . .
C9 C10 C11 C12 -1.1(10) no . . . .
O4 C11 C12 C7 179.6(5) no . . . .
C10 C11 C12 C7 0.4(9) no . . . .
As1 C13 C14 C15 172.5(3) no . . . .
As1 C13 C18 C17 -173.3(3) no . . . .
C14 C13 C18 C17 2.4(8) no . . . .
C18 C13 C14 C15 -3.3(8) no . . . .
C13 C14 C15 O5 -177.1(4) no . . . .
C13 C14 C15 C16 3.3(8) no . . . .
O5 C15 C16 C17 178.1(5) no . . . .
C14 C15 C16 C17 -2.3(9) no . . . .
C15 C16 C17 O6 179.3(6) no . . . .
C15 C16 C17 C18 1.4(12) no . . . .
O6 C17 C18 C13 -179.1(7) no . . . .
C16 C17 C18 C13 -1.4(11) no . . . .
As2 C19 C20 C21 179.1(3) no . . . .
As2 C19 C24 C23 -177.6(3) no . . . .
C20 C19 C24 C23 1.5(7) no . . . .
C24 C19 C20 C21 -0.0(8) no . . . .
C19 C20 C21 O7 178.6(5) no . . . .
C19 C20 C21 C22 -1.4(8) no . . . .
O7 C21 C22 C23 -178.8(5) no . . . .
C20 C21 C22 C23 1.2(9) no . . . .
C21 C22 C23 O8 -179.6(5) no . . . .
C21 C22 C23 C24 0.4(9) no . . . .
O8 C23 C24 C19 178.3(6) no . . . .
C22 C23 C24 C19 -1.7(9) no . . . .
As2 C25 C26 C27 -177.8(3) no . . . .
As2 C25 C30 C29 176.7(3) no . . . .
C26 C25 C30 C29 -1.1(8) no . . . .
C30 C25 C26 C27 0.0(8) no . . . .
C25 C26 C27 O9 179.1(5) no . . . .
C25 C26 C27 C28 1.1(8) no . . . .
O9 C27 C28 C29 -179.2(5) no . . . .
C26 C27 C28 C29 -1.1(9) no . . . .
C27 C28 C29 O10 180.0(5) no . . . .
C27 C28 C29 C30 -0.0(10) no . . . .
O10 C29 C30 C25 -178.9(5) no . . . .
C28 C29 C30 C25 1.1(9) no . . . .
As2 C31 C32 C33 -178.9(3) no . . . .
As2 C31 C36 C35 179.9(3) no . . . .
C32 C31 C36 C35 0.2(8) no . . . .
C36 C31 C32 C33 0.7(8) no . . . .
C31 C32 C33 O11 179.9(5) no . . . .
C31 C32 C33 C34 -0.6(8) no . . . .
O11 C33 C34 C35 179.1(6) no . . . .
C32 C33 C34 C35 -0.4(9) no . . . .
C33 C34 C35 O12 -179.7(6) no . . . .
C33 C34 C35 C36 1.4(10) no . . . .
O12 C35 C36 C31 179.9(6) no . . . .
C34 C35 C36 C31 -1.2(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 C1 3.511(5) no . .
Cl1 C8 3.508(6) no . .
Cl1 C31 3.344(5) no . .
Cl1 C36 3.408(6) no . .
Cl2 C14 3.415(5) no . .
Cl2 C30 3.395(6) no . .
O1 C48 3.210(11) no . .
O3 C44 3.271(14) no . .
O4 C7 3.595(7) no . .
O6 C15 3.594(9) no . .
O8 C21 3.599(8) no . .
O10 C27 3.591(8) no . .
C1 C4 2.780(8) no . .
C1 C18 3.135(8) no . .
C2 C5 2.776(8) no . .
C3 C6 2.781(8) no . .
C4 C37 2.818(10) no . .
C4 C38 2.822(11) no . .
C6 C7 3.210(7) no . .
C6 C18 3.587(9) no . .
C7 C10 2.794(8) no . .
C7 C14 3.514(8) no . .
C8 C11 2.782(9) no . .
C9 C12 2.789(11) no . .
C10 C39 2.856(15) no . .
C10 C40 2.839(11) no . .
C12 C13 3.145(8) no . .
C12 C14 3.458(8) no . .
C13 C16 2.787(8) no . .
C14 C17 2.766(9) no . .
C15 C18 2.796(8) no . .
C16 C41 2.809(11) no . .
C18 C42 2.822(12) no . .
C19 C22 2.775(9) no . .
C19 C32 3.299(7) no . .
C20 C23 2.763(8) no . .
C20 C25 3.216(8) no . .
C21 C24 2.780(8) no . .
C22 C43 2.839(10) no . .
C24 C44 2.849(10) no . .
C25 C28 2.772(9) no . .
C26 C29 2.790(8) no . .
C26 C31 3.107(8) no . .
C26 C45 2.816(10) no . .
C27 C30 2.786(8) no . .
C30 C46 2.821(13) no . .
C31 C34 2.771(8) no . .
C32 C35 2.786(9) no . .
C33 C36 2.796(8) no . .
C34 C47 2.822(10) no . .
C36 C48 2.824(12) no . .
Cl1 C43 3.281(8) no . 2_646
O2 C39 3.436(15) no . 3_656
O2 C46 3.397(11) no . 2_546
O4 O4 3.283(8) no . 3_556
O4 O10 3.559(9) no . 2_546
O4 C40 3.575(12) no . 3_556
O5 C28 3.547(9) no . 4_454
O5 C38 3.160(9) no . 2_556
O6 C22 3.548(9) no . 2_546
O7 C10 3.581(8) no . 4_555
O7 C39 3.384(12) no . 4_555
O7 C40 3.561(12) no . 4_555
O8 C47 3.537(11) no . 4_454
O9 C14 3.414(8) no . 4_555
O10 O4 3.559(9) no . 2_556
O11 C38 3.449(11) no . 2_656
C10 O7 3.581(8) no . 4_454
C14 O9 3.414(8) no . 4_454
C22 O6 3.548(9) no . 2_556
C28 O5 3.547(9) no . 4_555
C38 O5 3.160(9) no . 2_546
C38 O11 3.449(11) no . 2_646
C39 O2 3.436(15) no . 3_656
C39 O7 3.384(12) no . 4_454
C40 O4 3.575(12) no . 3_556
C40 O7 3.561(12) no . 4_454
C42 C45 3.586(15) no . 3_657
C43 Cl1 3.281(8) no . 2_656
C45 C42 3.586(15) no . 3_657
C46 O2 3.397(11) no . 2_556
C47 O8 3.537(11) no . 4_555
Pd1 H2 3.2809 no . .
Pd1 H8 3.3971 no . .
Pd1 H24 3.1832 no . .
Pd1 H36 3.2901 no . .
As1 H2 2.9159 no . .
As1 H6 2.9635 no . .
As1 H8 2.9763 no . .
As1 H12 2.9656 no . .
As1 H14 2.9249 no . .
As1 H18 2.9987 no . .
As2 H20 2.9480 no . .
As2 H24 2.9618 no . .
As2 H26 2.9719 no . .
As2 H30 2.9476 no . .
As2 H32 3.0275 no . .
As2 H36 2.8681 no . .
Cl1 H2 3.4882 no . .
Cl1 H8 2.7119 no . .
Cl1 H24 2.9138 no . .
Cl1 H36 3.2928 no . .
Cl2 H14 2.9331 no . .
Cl2 H30 2.8607 no . .
Cl2 H46C 3.5582 no . .
O1 H2 2.4831 no . .
O1 H4 2.6450 no . .
O1 H48A 3.0579 no . .
O1 H48B 3.5357 no . .
O1 H48C 2.6000 no . .
O2 H4 2.6496 no . .
O2 H6 2.4990 no . .
O3 H8 2.4733 no . .
O3 H10 2.6674 no . .
O3 H44A 3.0849 no . .
O3 H44B 3.1365 no . .
O3 H44C 3.0398 no . .
O4 H10 2.6484 no . .
O4 H12 2.4563 no . .
O5 H14 2.4851 no . .
O5 H16 2.6445 no . .
O6 H16 2.4708 no . .
O6 H18 2.6619 no . .
O7 H20 2.4881 no . .
O7 H22 2.6370 no . .
O8 H22 2.4704 no . .
O8 H24 2.6615 no . .
O9 H26 2.6583 no . .
O9 H28 2.4959 no . .
O10 H28 2.4424 no . .
O10 H30 2.6719 no . .
O11 H32 2.4786 no . .
O11 H34 2.6339 no . .
O12 H34 2.4862 no . .
O12 H36 2.6603 no . .
C1 H18 2.6253 no . .
C2 H4 3.2552 no . .
C2 H6 3.2438 no . .
C2 H18 3.0785 no . .
C2 H48C 3.3066 no . .
C3 H37A 3.1885 no . .
C3 H37B 2.6257 no . .
C3 H37C 2.6258 no . .
C3 H48C 3.2742 no . .
C4 H2 3.2547 no . .
C4 H6 3.2649 no . .
C4 H37B 2.7090 no . .
C4 H37C 2.7946 no . .
C4 H38B 2.7786 no . .
C4 H38C 2.7311 no . .
C5 H38A 3.1920 no . .
C5 H38B 2.6279 no . .
C5 H38C 2.6280 no . .
C6 H2 3.2407 no . .
C6 H4 3.2673 no . .
C6 H18 2.9966 no . .
C7 H6 2.7166 no . .
C7 H14 3.4022 no . .
C8 H6 3.4443 no . .
C8 H10 3.2608 no . .
C8 H12 3.2654 no . .
C8 H44C 3.5320 no . .
C9 H39A 3.1765 no . .
C9 H39B 2.6189 no . .
C9 H39C 2.6188 no . .
C9 H44C 3.5956 no . .
C10 H8 3.2619 no . .
C10 H12 3.2507 no . .
C10 H39B 2.8262 no . .
C10 H39C 2.7599 no . .
C10 H40B 2.7473 no . .
C10 H40C 2.8070 no . .
C11 H40A 3.1915 no . .
C11 H40B 2.6313 no . .
C11 H40C 2.6313 no . .
C12 H6 2.8876 no . .
C12 H8 3.2617 no . .
C12 H10 3.2535 no . .
C12 H14 3.5137 no . .
C13 H12 2.6349 no . .
C14 H12 2.9372 no . .
C14 H16 3.2559 no . .
C14 H18 3.2569 no . .
C15 H41A 3.1693 no . .
C15 H41B 2.5965 no . .
C15 H41C 2.5965 no . .
C16 H14 3.2511 no . .
C16 H18 3.2717 no . .
C16 H41B 2.8166 no . .
C16 H41C 2.6697 no . .
C17 H42A 3.1935 no . .
C17 H42B 2.6301 no . .
C17 H42C 2.6300 no . .
C18 H12 3.1628 no . .
C18 H14 3.2521 no . .
C18 H16 3.2721 no . .
C18 H42B 2.8017 no . .
C18 H42C 2.7032 no . .
C19 H30 3.4612 no . .
C19 H32 2.8431 no . .
C20 H22 3.2521 no . .
C20 H24 3.2500 no . .
C20 H32 2.9377 no . .
C21 H43A 3.1947 no . .
C21 H43B 2.6387 no . .
C21 H43C 2.6387 no . .
C22 H20 3.2478 no . .
C22 H24 3.2563 no . .
C22 H43B 2.7870 no . .
C22 H43C 2.7745 no . .
C23 H44A 3.2078 no . .
C23 H44B 2.6438 no . .
C23 H44C 2.6439 no . .
C24 H20 3.2497 no . .
C24 H22 3.2543 no . .
C24 H44B 2.7610 no . .
C24 H44C 2.8091 no . .
C25 H20 2.7252 no . .
C26 H20 3.2489 no . .
C26 H28 3.2721 no . .
C26 H30 3.2698 no . .
C26 H45B 2.7312 no . .
C26 H45C 2.7621 no . .
C27 H45A 3.1785 no . .
C27 H45B 2.6141 no . .
C27 H45C 2.6142 no . .
C28 H26 3.2759 no . .
C28 H30 3.2579 no . .
C29 H46A 3.1766 no . .
C29 H46B 2.6116 no . .
C29 H46C 2.6115 no . .
C30 H20 3.1864 no . .
C30 H26 3.2693 no . .
C30 H28 3.2594 no . .
C30 H46B 2.7499 no . .
C30 H46C 2.7502 no . .
C31 H26 2.5742 no . .
C32 H20 3.5878 no . .
C32 H26 3.0060 no . .
C32 H34 3.2445 no . .
C32 H36 3.2644 no . .
C33 H47A 3.1874 no . .
C33 H47B 2.6221 no . .
C33 H47C 2.6220 no . .
C34 H32 3.2443 no . .
C34 H36 3.2692 no . .
C34 H47B 2.7164 no . .
C34 H47C 2.8023 no . .
C35 H48A 3.1800 no . .
C35 H48B 2.6186 no . .
C35 H48C 2.6187 no . .
C36 H26 3.0349 no . .
C36 H32 3.2622 no . .
C36 H34 3.2650 no . .
C36 H48B 2.7314 no . .
C36 H48C 2.7802 no . .
C37 H4 2.5244 no . .
C37 H48A 3.3038 no . .
C37 H48C 3.3816 no . .
C38 H4 2.5277 no . .
C39 H10 2.5857 no . .
C39 H44A 3.5087 no . .
C40 H10 2.5504 no . .
C41 H16 2.5333 no . .
C42 H18 2.5365 no . .
C43 H22 2.5475 no . .
C44 H8 3.5637 no . .
C44 H24 2.5622 no . .
C45 H26 2.5387 no . .
C46 H30 2.5449 no . .
C47 H34 2.5227 no . .
C48 H36 2.5417 no . .
C48 H37A 3.5411 no . .
H2 H18 3.4077 no . .
H2 H36 3.2896 no . .
H2 H48C 2.8617 no . .
H4 H37A 3.4743 no . .
H4 H37B 2.2355 no . .
H4 H37C 2.4021 no . .
H4 H38A 3.4795 no . .
H4 H38B 2.3704 no . .
H4 H38C 2.2714 no . .
H6 H12 2.9809 no . .
H6 H18 3.2857 no . .
H8 H24 3.1865 no . .
H8 H44B 3.1563 no . .
H8 H44C 3.0946 no . .
H10 H39A 3.5379 no . .
H10 H39B 2.4505 no . .
H10 H39C 2.3128 no . .
H10 H40A 3.5029 no . .
H10 H40B 2.2873 no . .
H10 H40C 2.4093 no . .
H12 H14 3.2050 no . .
H12 H18 3.5404 no . .
H16 H41A 3.4747 no . .
H16 H41B 2.4907 no . .
H16 H41C 2.1712 no . .
H18 H42A 3.4845 no . .
H18 H42B 2.4227 no . .
H18 H42C 2.2320 no . .
H20 H26 3.4906 no . .
H20 H30 3.3831 no . .
H20 H32 2.9445 no . .
H22 H43A 3.5023 no . .
H22 H43B 2.3551 no . .
H22 H43C 2.3409 no . .
H24 H44A 3.5152 no . .
H24 H44B 2.3161 no . .
H24 H44C 2.3988 no . .
H26 H32 3.2730 no . .
H26 H36 3.3294 no . .
H26 H45A 3.4905 no . .
H26 H45B 2.3003 no . .
H26 H45C 2.3539 no . .
H30 H46A 3.4967 no . .
H30 H46B 2.3265 no . .
H30 H46C 2.3374 no . .
H34 H47A 3.4732 no . .
H34 H47B 2.2361 no . .
H34 H47C 2.4062 no . .
H36 H48A 3.4933 no . .
H36 H48B 2.2833 no . .
H36 H48C 2.3817 no . .
H37A H48A 2.8598 no . .
H37A H48C 3.3765 no . .
H37C H48A 3.4721 no . .
H37C H48C 3.4536 no . .
H39A H44A 3.1196 no . .
Pd1 H45A 3.4906 no . 4_454
Cl1 H41C 3.0448 no . 1_655
Cl1 H43A 2.6889 no . 2_646
Cl1 H43B 3.3456 no . 2_646
Cl1 H43C 3.3097 no . 2_646
Cl2 H37A 2.8173 no . 3_657
Cl2 H38A 3.3906 no . 2_556
Cl2 H38C 3.5514 no . 2_556
Cl2 H45A 3.1021 no . 4_454
Cl2 H47A 2.9290 no . 1_455
O1 H36 3.5501 no . 3_657
O1 H48B 3.2692 no . 3_657
O2 H39A 2.7028 no . 3_656
O2 H39C 3.3867 no . 3_656
O2 H46A 3.2858 no . 2_546
O2 H46B 3.4875 no . 2_546
O2 H46C 2.8899 no . 2_546
O4 H40A 2.9435 no . 3_556
O4 H46A 3.2797 no . 2_546
O5 H28 2.7201 no . 4_454
O5 H38A 3.1524 no . 2_556
O5 H38B 2.9235 no . 2_556
O5 H38C 2.8756 no . 2_556
O6 H22 3.5094 no . 2_546
O6 H43C 3.1373 no . 2_546
O7 H10 2.6705 no . 4_555
O7 H39B 3.2381 no . 4_555
O7 H39C 2.6740 no . 4_555
O7 H40B 2.8695 no . 4_555
O7 H40C 3.3775 no . 4_555
O8 H37C 3.0638 no . 2_656
O8 H41A 3.2494 no . 1_655
O8 H42A 3.2391 no . 2_556
O8 H47A 3.4903 no . 4_454
O8 H47B 2.9658 no . 4_454
O9 H4 3.5517 no . 3_657
O9 H14 2.5846 no . 4_555
O9 H38C 2.9309 no . 3_657
O10 H40A 3.5611 no . 2_556
O10 H40C 3.2868 no . 2_556
O11 H38A 2.6053 no . 2_656
O11 H38B 3.5035 no . 2_656
O11 H44A 3.1098 no . 4_555
O12 H18 3.5953 no . 3_657
O12 H34 3.4165 no . 3_757
O12 H42C 3.0367 no . 3_657
O12 H47B 3.3955 no . 3_757
O12 H47C 3.0709 no . 3_757
C1 H43B 3.3050 no . 2_646
C2 H43B 3.2363 no . 2_646
C2 H48B 2.9733 no . 3_657
C3 H43B 3.1474 no . 2_646
C3 H48B 3.3853 no . 3_657
C4 H43B 3.1136 no . 2_646
C5 H39A 3.3369 no . 3_656
C5 H43B 3.1787 no . 2_646
C6 H39A 3.2937 no . 3_656
C6 H39B 3.5960 no . 3_656
C6 H43B 3.2722 no . 2_646
C6 H46A 3.5285 no . 2_546
C8 H39B 3.5257 no . 3_656
C8 H45C 3.5073 no . 4_454
C9 H39B 3.4819 no . 3_656
C10 H20 3.4416 no . 4_454
C11 H46A 3.2945 no . 2_546
C12 H28 3.4749 no . 4_454
C12 H40A 3.4880 no . 3_556
C12 H46A 3.4373 no . 2_546
C13 H47C 3.5157 no . 1_455
C14 H28 3.0298 no . 4_454
C14 H38C 3.4185 no . 2_556
C14 H47C 3.2968 no . 1_455
C15 H28 3.0763 no . 4_454
C15 H47C 3.1774 no . 1_455
C16 H43C 3.3432 no . 2_546
C16 H47C 3.2291 no . 1_455
C17 H47C 3.4248 no . 1_455
C18 H47C 3.5683 no . 1_455
C18 H48A 3.5156 no . 3_657
C19 H41A 3.5466 no . 1_655
C20 H10 3.5936 no . 4_555
C20 H39C 3.4169 no . 4_555
C20 H40B 3.3428 no . 4_555
C21 H39C 3.3018 no . 4_555
C21 H40B 3.4458 no . 4_555
C21 H42A 3.5786 no . 2_556
C22 H37C 3.4447 no . 2_656
C22 H42A 3.0391 no . 2_556
C23 H41A 3.0147 no . 1_655
C23 H42A 2.9089 no . 2_556
C24 H41A 2.8613 no . 1_655
C24 H41C 3.5982 no . 1_655
C24 H42A 3.3634 no . 2_556
C25 H37A 3.4661 no . 3_657
C25 H37B 2.9528 no . 3_657
C26 H37B 2.8764 no . 3_657
C27 H14 3.4832 no . 4_555
C27 H37B 2.9551 no . 3_657
C28 H14 3.4193 no . 4_555
C28 H37B 3.1107 no . 3_657
C29 H37B 3.1841 no . 3_657
C30 H37A 3.4563 no . 3_657
C30 H37B 3.1327 no . 3_657
C31 H41C 3.2950 no . 1_655
C32 H41C 2.9529 no . 1_655
C33 H41C 3.2889 no . 1_655
C34 H42C 3.2733 no . 3_657
C35 H42C 3.0734 no . 3_657
C37 H47A 3.3609 no . 3_757
C38 H14 3.4304 no . 2_546
C38 H39A 3.5650 no . 3_656
C39 H6 3.4241 no . 3_656
C39 H46A 3.5044 no . 4_554
C41 H24 3.4864 no . 1_455
C41 H28 3.4486 no . 4_454
C41 H32 3.5710 no . 1_455
C41 H38B 3.4859 no . 2_556
C41 H44B 3.2647 no . 1_455
C42 H45A 3.5572 no . 3_657
C42 H45B 2.9826 no . 3_657
C43 H10 3.5420 no . 4_555
C43 H16 3.2992 no . 2_556
C43 H39B 3.4440 no . 4_555
C43 H39C 3.4182 no . 4_555
C44 H41A 3.3784 no . 1_655
C45 H14 3.5112 no . 4_555
C45 H38C 3.4878 no . 3_657
C45 H42A 3.3427 no . 3_657
C45 H42B 3.3738 no . 3_657
C45 H42C 3.4539 no . 3_657
C46 H6 3.2238 no . 2_556
C46 H39A 3.3806 no . 4_455
C47 H37A 3.4682 no . 3_757
C47 H38A 3.1947 no . 2_656
C47 H44A 3.4562 no . 4_555
C47 H48A 2.9380 no . 3_757
C48 H2 3.3106 no . 3_657
C48 H47B 3.4656 no . 3_757
C48 H47C 3.1984 no . 3_757
H2 C48 3.3106 no . 3_657
H2 H48A 3.2510 no . 3_657
H2 H48B 2.5645 no . 3_657
H4 O9 3.5517 no . 3_657
H4 H43B 3.5640 no . 2_646
H4 H45B 3.5798 no . 3_657
H6 C39 3.4241 no . 3_656
H6 C46 3.2238 no . 2_546
H6 H39A 2.8218 no . 3_656
H6 H39B 3.1896 no . 3_656
H6 H46A 2.7227 no . 2_546
H6 H46B 3.0192 no . 2_546
H6 H46C 3.4457 no . 2_546
H8 H43A 3.5295 no . 2_646
H8 H45C 3.5420 no . 4_454
H10 O7 2.6705 no . 4_454
H10 C20 3.5936 no . 4_454
H10 C43 3.5420 no . 4_454
H10 H20 2.9476 no . 4_454
H10 H43A 3.2889 no . 4_454
H12 H28 3.2140 no . 4_454
H12 H40A 2.7318 no . 3_556
H12 H46A 3.4881 no . 2_546
H12 H46B 3.3326 no . 2_546
H14 O9 2.5846 no . 4_454
H14 C27 3.4832 no . 4_454
H14 C28 3.4193 no . 4_454
H14 C38 3.4304 no . 2_556
H14 C45 3.5112 no . 4_454
H14 H28 2.7662 no . 4_454
H14 H38A 3.2924 no . 2_556
H14 H38C 2.7412 no . 2_556
H14 H45A 3.3163 no . 4_454
H16 C43 3.2992 no . 2_546
H16 H43A 3.3058 no . 2_546
H16 H43C 2.5541 no . 2_546
H18 O12 3.5953 no . 3_657
H18 H48A 3.5045 no . 3_657
H18 H48B 3.2251 no . 3_657
H20 C10 3.4416 no . 4_555
H20 H10 2.9476 no . 4_555
H20 H39C 3.0693 no . 4_555
H20 H40B 2.8765 no . 4_555
H22 O6 3.5094 no . 2_556
H22 H37C 2.8435 no . 2_656
H22 H42A 3.2800 no . 2_556
H22 H47B 3.3636 no . 4_454
H24 C41 3.4864 no . 1_655
H24 H41A 2.8478 no . 1_655
H24 H41C 3.4035 no . 1_655
H24 H45A 3.5389 no . 4_454
H24 H45C 3.5994 no . 4_454
H26 H37B 3.3277 no . 3_657
H28 O5 2.7201 no . 4_555
H28 C12 3.4749 no . 4_555
H28 C14 3.0298 no . 4_555
H28 C15 3.0763 no . 4_555
H28 C41 3.4486 no . 4_555
H28 H12 3.2140 no . 4_555
H28 H14 2.7662 no . 4_555
H28 H40A 3.5598 no . 2_556
H28 H41B 3.2873 no . 4_555
H32 C41 3.5710 no . 1_655
H32 H38A 3.3974 no . 2_656
H32 H38B 3.1308 no . 2_656
H32 H41A 3.4185 no . 1_655
H32 H41C 3.0620 no . 1_655
H34 O12 3.4165 no . 3_757
H34 H34 3.2785 no . 3_757
H34 H42A 3.5243 no . 3_657
H34 H42C 3.3342 no . 3_657
H36 O1 3.5501 no . 3_657
H37A Cl2 2.8173 no . 3_657
H37A C25 3.4661 no . 3_657
H37A C30 3.4563 no . 3_657
H37A C47 3.4682 no . 3_757
H37A H47A 2.7180 no . 3_757
H37A H47B 3.4791 no . 3_757
H37B C25 2.9528 no . 3_657
H37B C26 2.8764 no . 3_657
H37B C27 2.9551 no . 3_657
H37B C28 3.1107 no . 3_657
H37B C29 3.1841 no . 3_657
H37B C30 3.1327 no . 3_657
H37B H26 3.3277 no . 3_657
H37C O8 3.0638 no . 2_646
H37C C22 3.4447 no . 2_646
H37C H22 2.8435 no . 2_646
H37C H47A 3.1371 no . 3_757
H37C H47B 3.2826 no . 3_757
H38A Cl2 3.3906 no . 2_546
H38A O5 3.1524 no . 2_546
H38A O11 2.6053 no . 2_646
H38A C47 3.1947 no . 2_646
H38A H14 3.2924 no . 2_546
H38A H32 3.3974 no . 2_646
H38A H39A 3.5650 no . 3_656
H38A H46C 3.3334 no . 2_546
H38A H47A 2.8570 no . 2_646
H38A H47C 3.5659 no . 2_646
H38B O5 2.9235 no . 2_546
H38B O11 3.5035 no . 2_646
H38B C41 3.4859 no . 2_546
H38B H32 3.1308 no . 2_646
H38B H39C 3.5560 no . 3_656
H38B H41A 3.1290 no . 2_546
H38C Cl2 3.5514 no . 2_546
H38C O5 2.8756 no . 2_546
H38C O9 2.9309 no . 3_657
H38C C14 3.4185 no . 2_546
H38C C45 3.4878 no . 3_657
H38C H14 2.7412 no . 2_546
H38C H45A 3.3619 no . 3_657
H38C H45B 3.4970 no . 3_657
H39A O2 2.7028 no . 3_656
H39A C5 3.3369 no . 3_656
H39A C6 3.2937 no . 3_656
H39A C38 3.5650 no . 3_656
H39A C46 3.3806 no . 4_554
H39A H6 2.8218 no . 3_656
H39A H38A 3.5650 no . 3_656
H39A H46A 2.6554 no . 4_554
H39A H46C 3.2564 no . 4_554
H39B O7 3.2381 no . 4_454
H39B C6 3.5960 no . 3_656
H39B C8 3.5257 no . 3_656
H39B C9 3.4819 no . 3_656
H39B C43 3.4440 no . 4_454
H39B H6 3.1896 no . 3_656
H39B H43A 3.0382 no . 4_454
H39B H43B 3.5058 no . 4_454
H39C O2 3.3867 no . 3_656
H39C O7 2.6740 no . 4_454
H39C C20 3.4169 no . 4_454
H39C C21 3.3018 no . 4_454
H39C C43 3.4182 no . 4_454
H39C H20 3.0693 no . 4_454
H39C H38B 3.5560 no . 3_656
H39C H43A 3.4310 no . 4_454
H39C H43B 3.4369 no . 4_454
H40A O4 2.9435 no . 3_556
H40A O10 3.5611 no . 2_546
H40A C12 3.4880 no . 3_556
H40A H12 2.7318 no . 3_556
H40A H28 3.5598 no . 2_546
H40A H46B 3.3899 no . 4_454
H40B O7 2.8695 no . 4_454
H40B C20 3.3428 no . 4_454
H40B C21 3.4458 no . 4_454
H40B H20 2.8765 no . 4_454
H40C O7 3.3775 no . 4_454
H40C O10 3.2868 no . 2_546
H40C H41B 2.9344 no . 3_556
H40C H43A 3.4186 no . 4_454
H40C H46A 3.3837 no . 2_546
H41A O8 3.2494 no . 1_455
H41A C19 3.5466 no . 1_455
H41A C23 3.0147 no . 1_455
H41A C24 2.8613 no . 1_455
H41A C44 3.3784 no . 1_455
H41A H24 2.8478 no . 1_455
H41A H32 3.4185 no . 1_455
H41A H38B 3.1290 no . 2_556
H41A H44B 2.6737 no . 1_455
H41B H28 3.2873 no . 4_454
H41B H40C 2.9344 no . 3_556
H41B H43A 3.4509 no . 2_546
H41B H44B 3.0165 no . 1_455
H41C Cl1 3.0448 no . 1_455
H41C C24 3.5982 no . 1_455
H41C C31 3.2950 no . 1_455
H41C C32 2.9529 no . 1_455
H41C C33 3.2889 no . 1_455
H41C H24 3.4035 no . 1_455
H41C H32 3.0620 no . 1_455
H42A O8 3.2391 no . 2_546
H42A C21 3.5786 no . 2_546
H42A C22 3.0391 no . 2_546
H42A C23 2.9089 no . 2_546
H42A C24 3.3634 no . 2_546
H42A C45 3.3427 no . 3_657
H42A H22 3.2800 no . 2_546
H42A H34 3.5243 no . 3_657
H42A H44C 3.4376 no . 2_546
H42A H45A 3.3127 no . 3_657
H42A H45B 2.9436 no . 3_657
H42A H45C 3.2249 no . 3_657
H42B C45 3.3738 no . 3_657
H42B H45A 3.1468 no . 3_657
H42B H45B 2.8219 no . 3_657
H42C O12 3.0367 no . 3_657
H42C C34 3.2733 no . 3_657
H42C C35 3.0734 no . 3_657
H42C C45 3.4539 no . 3_657
H42C H34 3.3342 no . 3_657
H42C H45B 2.6782 no . 3_657
H42C H45C 3.5903 no . 3_657
H42C H48B 3.5051 no . 3_657
H43A Cl1 2.6889 no . 2_656
H43A H8 3.5295 no . 2_656
H43A H10 3.2889 no . 4_555
H43A H16 3.3058 no . 2_556
H43A H39B 3.0382 no . 4_555
H43A H39C 3.4310 no . 4_555
H43A H40C 3.4186 no . 4_555
H43A H41B 3.4509 no . 2_556
H43B Cl1 3.3456 no . 2_656
H43B C1 3.3050 no . 2_656
H43B C2 3.2363 no . 2_656
H43B C3 3.1474 no . 2_656
H43B C4 3.1136 no . 2_656
H43B C5 3.1787 no . 2_656
H43B C6 3.2722 no . 2_656
H43B H4 3.5640 no . 2_656
H43B H39B 3.5058 no . 4_555
H43B H39C 3.4369 no . 4_555
H43C Cl1 3.3097 no . 2_656
H43C O6 3.1373 no . 2_556
H43C C16 3.3432 no . 2_556
H43C H16 2.5541 no . 2_556
H44A O11 3.1098 no . 4_454
H44A C47 3.4562 no . 4_454
H44A H46C 3.3680 no . 4_554
H44A H47A 3.2463 no . 4_454
H44A H47B 3.3955 no . 4_454
H44B C41 3.2647 no . 1_655
H44B H41A 2.6737 no . 1_655
H44B H41B 3.0165 no . 1_655
H44C H42A 3.4376 no . 2_556
H44C H45C 2.7437 no . 4_454
H45A Pd1 3.4906 no . 4_555
H45A Cl2 3.1021 no . 4_555
H45A C42 3.5572 no . 3_657
H45A H14 3.3163 no . 4_555
H45A H24 3.5389 no . 4_555
H45A H38C 3.3619 no . 3_657
H45A H42A 3.3127 no . 3_657
H45A H42B 3.1468 no . 3_657
H45B C42 2.9826 no . 3_657
H45B H4 3.5798 no . 3_657
H45B H38C 3.4970 no . 3_657
H45B H42A 2.9436 no . 3_657
H45B H42B 2.8219 no . 3_657
H45B H42C 2.6782 no . 3_657
H45C C8 3.5073 no . 4_555
H45C H8 3.5420 no . 4_555
H45C H24 3.5994 no . 4_555
H45C H42A 3.2249 no . 3_657
H45C H42C 3.5903 no . 3_657
H45C H44C 2.7437 no . 4_555
H46A O2 3.2858 no . 2_556
H46A O4 3.2797 no . 2_556
H46A C6 3.5285 no . 2_556
H46A C11 3.2945 no . 2_556
H46A C12 3.4373 no . 2_556
H46A C39 3.5044 no . 4_455
H46A H6 2.7227 no . 2_556
H46A H12 3.4881 no . 2_556
H46A H39A 2.6554 no . 4_455
H46A H40C 3.3837 no . 2_556
H46B O2 3.4875 no . 2_556
H46B H6 3.0192 no . 2_556
H46B H12 3.3326 no . 2_556
H46B H40A 3.3899 no . 4_555
H46C O2 2.8899 no . 2_556
H46C H6 3.4457 no . 2_556
H46C H38A 3.3334 no . 2_556
H46C H39A 3.2564 no . 4_455
H46C H44A 3.3680 no . 4_455
H47A Cl2 2.9290 no . 1_655
H47A O8 3.4903 no . 4_555
H47A C37 3.3609 no . 3_757
H47A H37A 2.7180 no . 3_757
H47A H37C 3.1371 no . 3_757
H47A H38A 2.8570 no . 2_656
H47A H44A 3.2463 no . 4_555
H47A H48A 2.8922 no . 3_757
H47B O8 2.9658 no . 4_555
H47B O12 3.3955 no . 3_757
H47B C48 3.4656 no . 3_757
H47B H22 3.3636 no . 4_555
H47B H37A 3.4791 no . 3_757
H47B H37C 3.2826 no . 3_757
H47B H44A 3.3955 no . 4_555
H47B H48A 2.9209 no . 3_757
H47B H48C 3.5987 no . 3_757
H47C O12 3.0709 no . 3_757
H47C C13 3.5157 no . 1_655
H47C C14 3.2968 no . 1_655
H47C C15 3.1774 no . 1_655
H47C C16 3.2291 no . 1_655
H47C C17 3.4248 no . 1_655
H47C C18 3.5683 no . 1_655
H47C C48 3.1984 no . 3_757
H47C H38A 3.5659 no . 2_656
H47C H48A 2.5152 no . 3_757
H48A C18 3.5156 no . 3_657
H48A C47 2.9380 no . 3_757
H48A H2 3.2510 no . 3_657
H48A H18 3.5045 no . 3_657
H48A H47A 2.8922 no . 3_757
H48A H47B 2.9209 no . 3_757
H48A H47C 2.5152 no . 3_757
H48B O1 3.2692 no . 3_657
H48B C2 2.9733 no . 3_657
H48B C3 3.3853 no . 3_657
H48B H2 2.5645 no . 3_657
H48B H18 3.2251 no . 3_657
H48B H42C 3.5051 no . 3_657
H48C H47B 3.5987 no . 3_757

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

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



#==============================================================================
#     End of CIF
#==============================================================================
