#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/79/7127946.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127946
loop_
_publ_author_name
'Park, Seonghyeon'
'Kim, Dongwon'
'Kim, Doheon'
'Kim, Dongwook'
'Jung, Ok-Sang'
_publ_section_title
;
 A cyclic manipulation of cage isomers via anion exchange and
 thermal isomerism.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2919
_journal_page_last               2922
_journal_paper_doi               10.1039/d0cc08303h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C140 H188 Cl8 N16 O34 Pd4 S2 Si8'
_chemical_formula_weight         3637.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                105.10(3)
_cell_angle_beta                 108.18(3)
_cell_angle_gamma                107.22(3)
_cell_formula_units_Z            1
_cell_length_a                   18.335(4)
_cell_length_b                   19.458(4)
_cell_length_c                   20.980(4)
_cell_measurement_reflns_used    42483
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.203
_cell_volume                     6258(4)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49077
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.253
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    0.965
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.395
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         24835
_refine_ls_number_restraints     952
_refine_ls_restrained_S_all      1.424
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3269
_refine_ls_wR_factor_ref         0.3446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18174
_reflns_number_total             24835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc08303h3.cif
_cod_data_source_block           PdL4ClO4_exchange_sq
_cod_depositor_comments
'Adding full bibliography for 7127941--7127948.cif.'
_cod_original_cell_volume        6257(3)
_cod_database_code               7127946
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.73232(2) 0.36619(2) 0.64827(2) 0.08224(17) Uani 1 1 d . U . . .
S1 S 0.1567(5) 0.8044(4) 0.3092(4) 0.304(3) Uani 1 1 d D U . . .
Pd3 Pd 0.23514(2) 0.20652(2) 0.23250(2) 0.08043(17) Uani 1 1 d . U . . .
Cl1 Cl 0.0712(3) 0.4140(4) -0.1218(2) 0.249(2) Uani 1 1 d . U . . .
Cl3 Cl 0.65018(9) 0.54812(9) 0.64092(8) 0.0959(4) Uani 1 1 d . U . . .
Cl5 Cl 1.2464(3) 0.7913(4) 0.7687(3) 0.304(4) Uani 1 1 d D U . . .
Si1 Si 0.92001(8) 0.64061(9) 0.62065(9) 0.0873(4) Uani 1 1 d . U . . .
Si2 Si 0.37168(9) 0.26742(9) 0.54094(8) 0.0884(4) Uani 1 1 d . U . . .
Cl2 Cl 0.0928(3) -0.0363(2) 0.0680(3) 0.237(2) Uani 1 1 d . U . . .
Si3 Si 0.59830(8) 0.35012(8) 0.35330(7) 0.0794(3) Uani 1 1 d . U . . .
Si4 Si 0.31766(11) 0.44550(12) 0.11591(8) 0.0970(4) Uani 1 1 d . U . . .
O1 O 0.6389(4) 0.4844(3) 0.5883(4) 0.1457(19) Uani 1 1 d . U . . .
O2 O 0.6493(4) 0.6096(3) 0.6222(4) 0.1428(19) Uani 1 1 d . U . . .
O3 O 0.5944(3) 0.5294(3) 0.6732(2) 0.1189(14) Uani 1 1 d . U . . .
O4 O 0.7354(3) 0.5751(3) 0.6952(3) 0.1321(17) Uani 1 1 d . U . . .
O6 O 0.1397(12) 0.4927(13) -0.0881(10) 0.372(10) Uani 1 1 d . U . . .
O11 O 1.1860(9) 0.7302(8) 0.7751(11) 0.375(8) Uani 1 1 d D U . . .
O12 O 0.0917(8) 0.3690(10) -0.0893(8) 0.322(7) Uani 1 1 d . U . . .
O13 O 0.1351(5) 0.0369(4) 0.1195(4) 0.185(3) Uani 1 1 d D U . . .
O14 O -0.0048(8) 0.3986(11) -0.1601(8) 0.310(6) Uani 1 1 d . U . . .
O15 O 1.2190(10) 0.8521(7) 0.7882(11) 0.396(11) Uani 1 1 d D U . . .
O17 O 1.3317(4) 0.8028(10) 0.7915(7) 0.376(11) Uani 1 1 d D U . . .
N1 N 0.8462(3) 0.4436(3) 0.6666(2) 0.0863(10) Uani 1 1 d . U . . .
N2 N 0.8737(2) 0.7914(3) 0.7643(2) 0.0904(11) Uani 1 1 d . U . . .
N3 N 0.6177(3) 0.2891(3) 0.6277(3) 0.0908(11) Uani 1 1 d . U . . .
N4 N 0.2531(3) 0.1686(2) 0.3163(2) 0.0862(10) Uani 1 1 d . U . . .
N5 N 0.7073(3) 0.3176(3) 0.5416(2) 0.0853(10) Uani 1 1 d . U . . .
N6 N 0.3450(2) 0.2061(3) 0.2320(2) 0.0848(10) Uani 1 1 d . U . . .
N7 N 0.2158(3) 0.2438(3) 0.1484(2) 0.0903(11) Uani 1 1 d . U . . .
O7 O 0.1164(12) -0.0883(8) 0.1009(13) 0.390(10) Uani 1 1 d D U . . .
N8 N 0.2440(3) 0.5873(3) 0.2445(2) 0.0916(11) Uani 1 1 d . U . . .
O8 O 0.0741(11) 0.3940(12) -0.1915(9) 0.322(6) Uani 1 1 d . U . . .
C1 C 0.8136(3) 0.6066(3) 0.5474(3) 0.0955(14) Uani 1 1 d . U . . .
H1A H 0.771454 0.595176 0.566986 0.143 Uiso 1 1 calc R U . . .
H1B H 0.802105 0.559261 0.507817 0.143 Uiso 1 1 calc R U . . .
H1C H 0.811164 0.647501 0.528755 0.143 Uiso 1 1 calc R U . . .
C2 C 1.0036(4) 0.6695(4) 0.5868(4) 0.1007(15) Uani 1 1 d . U . . .
H2 H 1.059932 0.694284 0.629226 0.121 Uiso 1 1 calc R U . . .
C3 C 0.9942(6) 0.7288(5) 0.5541(6) 0.137(2) Uani 1 1 d . U . . .
H3A H 1.002639 0.776591 0.592399 0.165 Uiso 1 1 calc R U . . .
H3AB H 0.936213 0.707332 0.515740 0.165 Uiso 1 1 calc R U . . .
C4 C 1.0578(6) 0.7506(6) 0.5210(6) 0.149(3) Uani 1 1 d . U . . .
H4A H 1.046394 0.786139 0.496894 0.179 Uiso 1 1 calc R U . . .
H4AB H 1.115605 0.778576 0.560407 0.179 Uiso 1 1 calc R U . . .
C5 C 1.0522(6) 0.6787(6) 0.4660(6) 0.137(2) Uani 1 1 d . U . . .
H5A H 0.996382 0.653419 0.423936 0.164 Uiso 1 1 calc R U . . .
H5AB H 1.095905 0.694000 0.447974 0.164 Uiso 1 1 calc R U . . .
C6 C 1.0644(6) 0.6235(5) 0.5002(5) 0.133(2) Uani 1 1 d . U . . .
H6A H 1.121746 0.648088 0.540249 0.160 Uiso 1 1 calc R U . . .
H6AB H 1.060140 0.576556 0.463794 0.160 Uiso 1 1 calc R U . . .
C7 C 1.0004(5) 0.5987(4) 0.5304(5) 0.1167(19) Uani 1 1 d . U . . .
H7A H 1.011783 0.562403 0.553495 0.140 Uiso 1 1 calc R U . . .
H7AB H 0.943216 0.570660 0.490023 0.140 Uiso 1 1 calc R U . . .
C8 C 0.9247(3) 0.5599(3) 0.6540(3) 0.0870(12) Uani 1 1 d . U . . .
C9 C 0.9974(3) 0.5559(4) 0.6928(3) 0.1017(16) Uani 1 1 d . U . . .
H9 H 1.050325 0.595358 0.704588 0.122 Uiso 1 1 calc R U . . .
O9 O 0.1844(5) 0.7447(5) 0.3199(4) 0.185(3) Uani 1 1 d . U . . .
C10 C 0.9938(4) 0.4939(5) 0.7152(4) 0.1138(18) Uani 1 1 d . U . . .
H10 H 1.044452 0.489821 0.739961 0.137 Uiso 1 1 calc R U . . .
C11 C 0.9191(4) 0.4398(4) 0.7020(4) 0.1033(16) Uani 1 1 d . U . . .
H11 H 0.917920 0.398185 0.717928 0.124 Uiso 1 1 calc R U . . .
C12 C 0.8498(3) 0.5031(3) 0.6425(3) 0.0859(12) Uani 1 1 d . U . . .
H12 H 0.798508 0.505520 0.616691 0.103 Uiso 1 1 calc R U . . .
C13 C 0.9366(3) 0.7265(3) 0.6993(3) 0.0936(13) Uani 1 1 d . U . . .
C14 C 1.0145(4) 0.7857(5) 0.7480(5) 0.137(3) Uani 1 1 d . U . . .
H14 H 1.063885 0.784280 0.743265 0.165 Uiso 1 1 calc R U . . .
C15 C 1.0206(4) 0.8462(5) 0.8029(5) 0.154(3) Uani 1 1 d . U . . .
H15 H 1.074180 0.886278 0.837072 0.184 Uiso 1 1 calc R U . . .
C16 C 0.9508(4) 0.8488(5) 0.8082(4) 0.129(3) Uani 1 1 d . U . . .
H16 H 0.955698 0.893061 0.844583 0.155 Uiso 1 1 calc R U . . .
O16 O 0.0736(14) -0.0603(12) 0.0021(8) 0.458(12) Uani 1 1 d D U . . .
C17 C 0.8680(3) 0.7326(3) 0.7103(3) 0.0902(13) Uani 1 1 d . U . . .
H17 H 0.813679 0.692693 0.677633 0.108 Uiso 1 1 calc R U . . .
C18 C 0.4060(4) 0.3678(3) 0.5452(3) 0.1055(17) Uani 1 1 d . U . . .
H18A H 0.436920 0.373506 0.514907 0.158 Uiso 1 1 calc R U . . .
H18B H 0.442827 0.404234 0.595696 0.158 Uiso 1 1 calc R U . . .
H18C H 0.356684 0.379216 0.527178 0.158 Uiso 1 1 calc R U . . .
O18 O 1.2046(12) 0.7513(15) 0.6910(5) 0.492(13) Uani 1 1 d D U . . .
C19 C 0.3074(5) 0.2467(5) 0.5935(4) 0.1168(18) Uani 1 1 d . U . . .
H19 H 0.297216 0.192062 0.589780 0.140 Uiso 1 1 calc R U . . .
C20 C 0.3623(9) 0.3007(8) 0.6782(6) 0.184(4) Uani 1 1 d . U . . .
H20A H 0.415242 0.293669 0.695905 0.221 Uiso 1 1 calc R U . . .
H20B H 0.376913 0.356301 0.685641 0.221 Uiso 1 1 calc R U . . .
C21 C 0.3117(13) 0.2783(11) 0.7204(8) 0.233(5) Uani 1 1 d . U . . .
H21A H 0.344055 0.312906 0.772695 0.280 Uiso 1 1 calc R U . . .
H21B H 0.300308 0.223808 0.715694 0.280 Uiso 1 1 calc R U . . .
O21 O 0.0166(11) -0.0387(12) 0.0809(12) 0.425(11) Uani 1 1 d D U . . .
C22 C 0.2252(13) 0.2868(13) 0.6886(10) 0.255(6) Uani 1 1 d . U . . .
H22A H 0.237382 0.340696 0.690810 0.306 Uiso 1 1 calc R U . . .
H22B H 0.194769 0.278031 0.719312 0.306 Uiso 1 1 calc R U . . .
C23 C 0.1629(10) 0.2229(10) 0.6016(9) 0.205(4) Uani 1 1 d . U . . .
H23A H 0.148553 0.168205 0.597410 0.245 Uiso 1 1 calc R U . . .
H23B H 0.110292 0.230030 0.581828 0.245 Uiso 1 1 calc R U . . .
C24 C 0.2217(6) 0.2462(8) 0.5616(7) 0.161(3) Uani 1 1 d . U . . .
H24A H 0.192416 0.209212 0.510042 0.194 Uiso 1 1 calc R U . . .
H24B H 0.228752 0.298851 0.562312 0.194 Uiso 1 1 calc R U . . .
C25 C 0.4673(4) 0.2483(3) 0.5802(3) 0.0940(13) Uani 1 1 d . U . . .
C26 C 0.4615(5) 0.1812(4) 0.5948(5) 0.137(3) Uani 1 1 d . U . . .
H26 H 0.408149 0.144158 0.585393 0.164 Uiso 1 1 calc R U . . .
C27 C 0.5331(5) 0.1688(5) 0.6231(6) 0.143(3) Uani 1 1 d . U . . .
H27 H 0.528529 0.121413 0.629592 0.171 Uiso 1 1 calc R U . . .
C28 C 0.6093(5) 0.2239(4) 0.6414(5) 0.128(2) Uani 1 1 d . U . . .
H28 H 0.658386 0.216673 0.664525 0.153 Uiso 1 1 calc R U . . .
C29 C 0.5476(3) 0.2998(3) 0.5984(3) 0.0837(12) Uani 1 1 d . U . . .
H29 H 0.553914 0.346304 0.589697 0.100 Uiso 1 1 calc R U . . .
C30 C 0.3090(3) 0.1959(3) 0.4430(3) 0.0905(13) Uani 1 1 d . U . . .
C31 C 0.2641(6) 0.1178(4) 0.4272(4) 0.134(3) Uani 1 1 d . U . . .
H31 H 0.265061 0.099642 0.465177 0.160 Uiso 1 1 calc R U . . .
C32 C 0.2179(7) 0.0668(4) 0.3549(5) 0.157(4) Uani 1 1 d . U . . .
H32 H 0.189074 0.012701 0.342999 0.188 Uiso 1 1 calc R U . . .
C33 C 0.2138(6) 0.0937(4) 0.3013(4) 0.129(2) Uani 1 1 d . U . . .
H33 H 0.181980 0.058122 0.251939 0.155 Uiso 1 1 calc R U . . .
C34 C 0.2978(3) 0.2167(3) 0.3850(3) 0.0833(12) Uani 1 1 d . U . . .
H34 H 0.324557 0.270532 0.394751 0.100 Uiso 1 1 calc R U . . .
C35 C 0.5764(3) 0.4297(3) 0.4029(3) 0.0968(14) Uani 1 1 d . U . . .
H35A H 0.545717 0.411398 0.430204 0.145 Uiso 1 1 calc R U . . .
H35B H 0.542277 0.445254 0.368021 0.145 Uiso 1 1 calc R U . . .
H35C H 0.629690 0.474646 0.436777 0.145 Uiso 1 1 calc R U . . .
C36 C 0.6675(4) 0.3812(4) 0.3058(3) 0.1002(15) Uani 1 1 d . U . . .
H36 H 0.672107 0.333041 0.279171 0.120 Uiso 1 1 calc R U . . .
C37 C 0.7552(4) 0.4386(5) 0.3564(4) 0.123(2) Uani 1 1 d . U . . .
H37A H 0.781386 0.416253 0.389719 0.148 Uiso 1 1 calc R U . . .
H37B H 0.753774 0.486391 0.386336 0.148 Uiso 1 1 calc R U . . .
C38 C 0.8081(6) 0.4600(7) 0.3171(6) 0.156(3) Uani 1 1 d . U . . .
H38A H 0.817977 0.414548 0.293833 0.187 Uiso 1 1 calc R U . . .
H38B H 0.863395 0.503017 0.352168 0.187 Uiso 1 1 calc R U . . .
C39 C 0.7619(9) 0.4868(9) 0.2569(8) 0.202(5) Uani 1 1 d . U . . .
H39A H 0.757615 0.535580 0.280831 0.242 Uiso 1 1 calc R U . . .
H39B H 0.795712 0.497837 0.229122 0.242 Uiso 1 1 calc R U . . .
C40 C 0.6772(8) 0.4265(9) 0.2065(7) 0.195(4) Uani 1 1 d . U . . .
H40A H 0.681554 0.379061 0.179270 0.234 Uiso 1 1 calc R U . . .
H40B H 0.649015 0.445561 0.170949 0.234 Uiso 1 1 calc R U . . .
C41 C 0.6244(6) 0.4060(8) 0.2492(6) 0.164(3) Uani 1 1 d . U . . .
H41A H 0.615629 0.452176 0.272618 0.196 Uiso 1 1 calc R U . . .
H41B H 0.568547 0.363369 0.215083 0.196 Uiso 1 1 calc R U . . .
C42 C 0.6519(3) 0.3117(3) 0.4199(3) 0.0790(10) Uani 1 1 d . U . . .
C43 C 0.6701(3) 0.3430(3) 0.4922(3) 0.0784(11) Uani 1 1 d . U . . .
H43 H 0.655633 0.385271 0.508524 0.094 Uiso 1 1 calc R U . . .
C44 C 0.7279(3) 0.2582(3) 0.5192(3) 0.0920(13) Uani 1 1 d . U . . .
H44 H 0.753741 0.239234 0.553314 0.110 Uiso 1 1 calc R U . . .
C45 C 0.7123(4) 0.2239(4) 0.4471(4) 0.1049(16) Uani 1 1 d . U . . .
H45 H 0.726311 0.181192 0.431391 0.126 Uiso 1 1 calc R U . . .
C46 C 0.6760(4) 0.2526(4) 0.3981(3) 0.0997(15) Uani 1 1 d . U . . .
H46 H 0.667559 0.231233 0.348820 0.120 Uiso 1 1 calc R U . . .
C47 C 0.4965(3) 0.2668(3) 0.2842(3) 0.0868(12) Uani 1 1 d . U . . .
C48 C 0.4935(4) 0.2038(4) 0.2305(4) 0.117(2) Uani 1 1 d . U . . .
H48 H 0.544084 0.203340 0.227676 0.141 Uiso 1 1 calc R U . . .
C49 C 0.4165(5) 0.1421(5) 0.1814(4) 0.141(3) Uani 1 1 d . U . . .
H49 H 0.414300 0.098974 0.145610 0.169 Uiso 1 1 calc R U . . .
C50 C 0.3447(4) 0.1444(4) 0.1852(4) 0.118(2) Uani 1 1 d . U . . .
H50 H 0.292699 0.100827 0.153661 0.141 Uiso 1 1 calc R U . . .
C51 C 0.4190(3) 0.2648(3) 0.2804(3) 0.0803(11) Uani 1 1 d . U . . .
H51 H 0.418380 0.307656 0.314172 0.096 Uiso 1 1 calc R U . . .
C52 C 0.4279(4) 0.4795(5) 0.1836(4) 0.113(2) Uani 1 1 d . U . . .
H52A H 0.428092 0.480147 0.230489 0.170 Uiso 1 1 calc R U . . .
H52B H 0.461332 0.532282 0.189401 0.170 Uiso 1 1 calc R U . . .
H52C H 0.452265 0.443985 0.166436 0.170 Uiso 1 1 calc R U . . .
C53 C 0.3127(5) 0.4431(5) 0.0251(4) 0.124(2) Uani 1 1 d . U . . .
H53 H 0.252235 0.427171 -0.006883 0.149 Uiso 1 1 calc R U . . .
C54 C 0.3615(6) 0.5247(7) 0.0290(5) 0.152(3) Uani 1 1 d . U . . .
H54A H 0.421031 0.545871 0.064445 0.183 Uiso 1 1 calc R U . . .
H54B H 0.336633 0.560670 0.045515 0.183 Uiso 1 1 calc R U . . .
C55 C 0.3569(9) 0.5180(9) -0.0498(6) 0.186(4) Uani 1 1 d . U . . .
H55A H 0.299026 0.507797 -0.081979 0.223 Uiso 1 1 calc R U . . .
H55B H 0.395496 0.568568 -0.045597 0.223 Uiso 1 1 calc R U . . .
C56 C 0.3788(10) 0.4578(11) -0.0824(7) 0.203(5) Uani 1 1 d . U . . .
H56A H 0.440343 0.474950 -0.056725 0.243 Uiso 1 1 calc R U . . .
H56B H 0.365952 0.451895 -0.133489 0.243 Uiso 1 1 calc R U . . .
C57 C 0.3362(10) 0.3800(10) -0.0823(6) 0.199(4) Uani 1 1 d . U . . .
H57A H 0.363087 0.345977 -0.098731 0.238 Uiso 1 1 calc R U . . .
H57B H 0.276712 0.356509 -0.118434 0.238 Uiso 1 1 calc R U . . .
C58 C 0.3377(8) 0.3800(8) -0.0096(5) 0.164(3) Uani 1 1 d . U . . .
H58A H 0.394957 0.389470 0.023371 0.197 Uiso 1 1 calc R U . . .
H58B H 0.298168 0.328309 -0.016784 0.197 Uiso 1 1 calc R U . . .
C59 C 0.2500(4) 0.3437(4) 0.1036(3) 0.0982(14) Uani 1 1 d . U . . .
C60 C 0.1797(5) 0.2924(5) 0.0375(3) 0.123(2) Uani 1 1 d . U . . .
H60 H 0.165570 0.309318 -0.001460 0.148 Uiso 1 1 calc R U . . .
C61 C 0.1331(5) 0.2219(5) 0.0286(4) 0.138(3) Uani 1 1 d . U . . .
H61 H 0.086614 0.187771 -0.016774 0.165 Uiso 1 1 calc R U . . .
C62 C 0.1520(5) 0.1977(5) 0.0849(4) 0.124(2) Uani 1 1 d . U . . .
H62 H 0.118235 0.146467 0.077964 0.149 Uiso 1 1 calc R U . . .
C63 C 0.2637(3) 0.3145(3) 0.1575(3) 0.0879(12) Uani 1 1 d . U . . .
H63 H 0.309979 0.346888 0.203392 0.106 Uiso 1 1 calc R U . . .
C64 C 0.2680(4) 0.5110(4) 0.1483(3) 0.0953(14) Uani 1 1 d . U . . .
C65 C 0.2076(5) 0.5248(6) 0.1007(4) 0.128(2) Uani 1 1 d . U . . .
H65 H 0.193838 0.503008 0.050175 0.154 Uiso 1 1 calc R U . . .
C66 C 0.1675(5) 0.5673(6) 0.1223(4) 0.137(3) Uani 1 1 d . U . . .
H66 H 0.125019 0.573657 0.087689 0.165 Uiso 1 1 calc R U . . .
C67 C 0.1897(5) 0.6023(5) 0.1975(4) 0.118(2) Uani 1 1 d . U . . .
H67 H 0.165774 0.636368 0.214341 0.141 Uiso 1 1 calc R U . . .
C68 C 0.2826(3) 0.5446(4) 0.2216(3) 0.0920(14) Uani 1 1 d . U . . .
H68 H 0.322464 0.536323 0.256947 0.110 Uiso 1 1 calc R U . . .
C71 C 0.143(2) 0.8037(18) 0.2193(12) 0.448(14) Uani 1 1 d D U . . .
H71A H 0.123939 0.844369 0.212126 0.672 Uiso 1 1 calc R U . . .
H71B H 0.196445 0.813760 0.215263 0.672 Uiso 1 1 calc R U . . .
H71C H 0.100488 0.752586 0.182165 0.672 Uiso 1 1 calc R U . . .
C70 C 0.0852(16) 0.8164(18) 0.3525(15) 0.389(11) Uani 1 1 d D U . . .
H70A H 0.068064 0.857454 0.343897 0.584 Uiso 1 1 calc R U . . .
H70B H 0.035311 0.767087 0.331628 0.584 Uiso 1 1 calc R U . . .
H70C H 0.114451 0.830892 0.405042 0.584 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0816 0.0698 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1235 0.1218 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0218 0.9968 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 N5 89.35(19) . . ?
N3 Pd1 N1 178.64(16) . . ?
N5 Pd1 N1 89.53(18) . . ?
N3 Pd1 N8 89.6(2) . 2_666 ?
N5 Pd1 N8 178.68(18) . 2_666 ?
N1 Pd1 N8 91.57(19) . 2_666 ?
O9 S1 C71 109.5(11) . . ?
O9 S1 C70 112.3(9) . . ?
C71 S1 C70 125.5(14) . . ?
N6 Pd3 N2 178.57(16) . 2_666 ?
N6 Pd3 N7 90.43(18) . . ?
N2 Pd3 N7 90.43(19) 2_666 . ?
N6 Pd3 N4 90.14(18) . . ?
N2 Pd3 N4 89.01(19) 2_666 . ?
N7 Pd3 N4 179.36(17) . . ?
O14 Cl1 O12 121.8(11) . . ?
O14 Cl1 O8 82.3(9) . . ?
O12 Cl1 O8 111.3(13) . . ?
O14 Cl1 O6 123.7(13) . . ?
O12 Cl1 O6 111.1(9) . . ?
O8 Cl1 O6 96.1(12) . . ?
O1 Cl3 O2 115.9(4) . . ?
O1 Cl3 O3 111.1(4) . . ?
O2 Cl3 O3 111.3(4) . . ?
O1 Cl3 O4 104.8(4) . . ?
O2 Cl3 O4 104.7(4) . . ?
O3 Cl3 O4 108.3(3) . . ?
O17 Cl5 O15 124.2(10) . . ?
O17 Cl5 O18 108.4(9) . . ?
O15 Cl5 O18 107.7(11) . . ?
O17 Cl5 O11 121.8(11) . . ?
O15 Cl5 O11 99.5(8) . . ?
O18 Cl5 O11 89.4(12) . . ?
C1 Si1 C2 110.8(3) . . ?
C1 Si1 C13 108.4(3) . . ?
C2 Si1 C13 110.2(3) . . ?
C1 Si1 C8 108.9(3) . . ?
C2 Si1 C8 110.7(3) . . ?
C13 Si1 C8 107.7(3) . . ?
C18 Si2 C19 114.2(4) . . ?
C18 Si2 C25 108.9(3) . . ?
C19 Si2 C25 107.0(3) . . ?
C18 Si2 C30 110.0(3) . . ?
C19 Si2 C30 108.9(3) . . ?
C25 Si2 C30 107.6(3) . . ?
O16 Cl2 O13 130.4(13) . . ?
O16 Cl2 O7 112.9(14) . . ?
O13 Cl2 O7 107.6(9) . . ?
O16 Cl2 O21 109.5(11) . . ?
O13 Cl2 O21 88.4(9) . . ?
O7 Cl2 O21 101.7(12) . . ?
C35 Si3 C47 109.5(2) . . ?
C35 Si3 C42 109.0(3) . . ?
C47 Si3 C42 106.8(2) . . ?
C35 Si3 C36 113.8(3) . . ?
C47 Si3 C36 109.0(3) . . ?
C42 Si3 C36 108.6(2) . . ?
C52 Si4 C53 111.7(3) . . ?
C52 Si4 C64 110.6(3) . . ?
C53 Si4 C64 108.9(3) . . ?
C52 Si4 C59 111.0(3) . . ?
C53 Si4 C59 108.1(3) . . ?
C64 Si4 C59 106.4(3) . . ?
Cl1 O14 O8 52.9(7) . . ?
C11 N1 C12 118.1(5) . . ?
C11 N1 Pd1 123.0(4) . . ?
C12 N1 Pd1 119.0(3) . . ?
C17 N2 C16 117.1(5) . . ?
C17 N2 Pd3 117.7(3) . 2_666 ?
C16 N2 Pd3 124.8(4) . 2_666 ?
C29 N3 C28 118.0(5) . . ?
C29 N3 Pd1 121.6(3) . . ?
C28 N3 Pd1 120.4(4) . . ?
C34 N4 C33 118.4(5) . . ?
C34 N4 Pd3 122.6(4) . . ?
C33 N4 Pd3 118.8(4) . . ?
C44 N5 C43 118.5(5) . . ?
C44 N5 Pd1 119.4(3) . . ?
C43 N5 Pd1 122.1(4) . . ?
C50 N6 C51 118.7(5) . . ?
C50 N6 Pd3 119.7(4) . . ?
C51 N6 Pd3 121.4(3) . . ?
C62 N7 C63 119.1(6) . . ?
C62 N7 Pd3 119.4(5) . . ?
C63 N7 Pd3 121.4(3) . . ?
C67 N8 C68 120.3(5) . . ?
C67 N8 Pd1 117.8(5) . 2_666 ?
C68 N8 Pd1 121.9(3) . 2_666 ?
Cl1 O8 O14 44.8(6) . . ?
C3 C2 C7 109.8(6) . . ?
C3 C2 Si1 110.1(4) . . ?
C7 C2 Si1 111.9(4) . . ?
C2 C3 C4 112.2(7) . . ?
C5 C4 C3 111.5(7) . . ?
C6 C5 C4 109.7(8) . . ?
C5 C6 C7 112.5(6) . . ?
C6 C7 C2 111.3(6) . . ?
C9 C8 C12 117.0(5) . . ?
C9 C8 Si1 124.5(4) . . ?
C12 C8 Si1 118.4(4) . . ?
C8 C9 C10 119.9(5) . . ?
C11 C10 C9 120.6(5) . . ?
C10 C11 N1 121.2(6) . . ?
N1 C12 C8 123.2(4) . . ?
C14 C13 C17 116.3(6) . . ?
C14 C13 Si1 124.2(5) . . ?
C17 C13 Si1 119.5(4) . . ?
C15 C14 C13 120.3(6) . . ?
C16 C15 C14 119.4(6) . . ?
C15 C16 N2 123.0(7) . . ?
N2 C17 C13 123.7(5) . . ?
C24 C19 C20 115.1(8) . . ?
C24 C19 Si2 114.2(5) . . ?
C20 C19 Si2 110.0(7) . . ?
C21 C20 C19 109.1(12) . . ?
C20 C21 C22 108.8(13) . . ?
C21 C22 C23 112.2(13) . . ?
C24 C23 C22 101.6(12) . . ?
C19 C24 C23 115.6(9) . . ?
C29 C25 C26 115.5(5) . . ?
C29 C25 Si2 122.7(4) . . ?
C26 C25 Si2 121.8(5) . . ?
C27 C26 C25 120.2(7) . . ?
C28 C27 C26 119.9(6) . . ?
C27 C28 N3 121.6(6) . . ?
N3 C29 C25 124.7(5) . . ?
C34 C30 C31 115.7(6) . . ?
C34 C30 Si2 124.1(4) . . ?
C31 C30 Si2 119.9(5) . . ?
C32 C31 C30 118.7(7) . . ?
C33 C32 C31 120.3(7) . . ?
N4 C33 C32 121.1(6) . . ?
N4 C34 C30 125.6(5) . . ?
C41 C36 C37 113.7(7) . . ?
C41 C36 Si3 110.0(5) . . ?
C37 C36 Si3 114.1(4) . . ?
C36 C37 C38 112.4(7) . . ?
C37 C38 C39 109.9(8) . . ?
C40 C39 C38 111.3(10) . . ?
C39 C40 C41 110.2(11) . . ?
C36 C41 C40 110.9(8) . . ?
C43 C42 C46 117.0(5) . . ?
C43 C42 Si3 121.4(4) . . ?
C46 C42 Si3 121.6(4) . . ?
N5 C43 C42 123.9(5) . . ?
N5 C44 C45 121.0(5) . . ?
C44 C45 C46 119.1(5) . . ?
C42 C46 C45 120.5(6) . . ?
C51 C47 C48 115.4(5) . . ?
C51 C47 Si3 122.4(4) . . ?
C48 C47 Si3 122.1(4) . . ?
C49 C48 C47 120.1(6) . . ?
C50 C49 C48 119.2(6) . . ?
N6 C50 C49 122.1(6) . . ?
N6 C51 C47 124.2(5) . . ?
C58 C53 C54 114.5(8) . . ?
C58 C53 Si4 110.8(5) . . ?
C54 C53 Si4 111.7(6) . . ?
C53 C54 C55 109.1(9) . . ?
C56 C55 C54 113.2(10) . . ?
C55 C56 C57 116.1(11) . . ?
C56 C57 C58 115.4(12) . . ?
C57 C58 C53 110.5(10) . . ?
C63 C59 C60 114.7(6) . . ?
C63 C59 Si4 123.9(4) . . ?
C60 C59 Si4 121.3(5) . . ?
C61 C60 C59 121.5(7) . . ?
C60 C61 C62 119.6(6) . . ?
N7 C62 C61 121.6(7) . . ?
N7 C63 C59 123.4(5) . . ?
C65 C64 C68 113.8(6) . . ?
C65 C64 Si4 122.4(5) . . ?
C68 C64 Si4 123.6(4) . . ?
C66 C65 C64 123.3(6) . . ?
C65 C66 C67 118.8(6) . . ?
N8 C67 C66 119.6(7) . . ?
N8 C68 C64 124.0(5) . . ?
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 N3 2.021(5) . ?
Pd1 N5 2.027(5) . ?
Pd1 N1 2.028(5) . ?
Pd1 N8 2.041(5) 2_666 ?
S1 O9 1.440(8) . ?
S1 C71 1.818(16) . ?
S1 C70 1.847(16) . ?
Pd3 N6 2.019(4) . ?
Pd3 N2 2.029(4) 2_666 ?
Pd3 N7 2.047(5) . ?
Pd3 N4 2.050(4) . ?
Cl1 O14 1.267(11) . ?
Cl1 O12 1.310(12) . ?
Cl1 O8 1.434(16) . ?
Cl1 O6 1.47(2) . ?
Cl3 O1 1.338(5) . ?
Cl3 O2 1.357(5) . ?
Cl3 O3 1.406(4) . ?
Cl3 O4 1.451(5) . ?
Cl5 O17 1.414(5) . ?
Cl5 O15 1.429(5) . ?
Cl5 O18 1.434(5) . ?
Cl5 O11 1.433(5) . ?
Si1 C1 1.854(6) . ?
Si1 C2 1.884(6) . ?
Si1 C13 1.885(6) . ?
Si1 C8 1.892(6) . ?
Si2 C18 1.834(6) . ?
Si2 C19 1.879(7) . ?
Si2 C25 1.881(6) . ?
Si2 C30 1.889(6) . ?
Cl2 O16 1.233(15) . ?
Cl2 O13 1.348(7) . ?
Cl2 O7 1.457(16) . ?
Cl2 O21 1.493(17) . ?
Si3 C35 1.853(6) . ?
Si3 C47 1.873(5) . ?
Si3 C42 1.897(5) . ?
Si3 C36 1.902(6) . ?
Si4 C52 1.862(6) . ?
Si4 C53 1.867(6) . ?
Si4 C64 1.880(6) . ?
Si4 C59 1.899(7) . ?
O14 O8 1.78(2) . ?
N1 C11 1.346(7) . ?
N1 C12 1.371(7) . ?
N2 C17 1.336(7) . ?
N2 C16 1.345(8) . ?
N3 C29 1.343(7) . ?
N3 C28 1.349(8) . ?
N4 C34 1.315(7) . ?
N4 C33 1.319(8) . ?
N5 C44 1.337(7) . ?
N5 C43 1.347(6) . ?
N6 C50 1.336(7) . ?
N6 C51 1.339(7) . ?
N7 C62 1.316(8) . ?
N7 C63 1.321(7) . ?
N8 C67 1.325(7) . ?
N8 C68 1.333(8) . ?
C2 C3 1.511(10) . ?
C2 C7 1.536(9) . ?
C3 C4 1.547(10) . ?
C4 C5 1.516(13) . ?
C5 C6 1.472(12) . ?
C6 C7 1.517(9) . ?
C8 C9 1.363(8) . ?
C8 C12 1.386(7) . ?
C9 C10 1.396(10) . ?
C10 C11 1.349(10) . ?
C13 C14 1.383(9) . ?
C13 C17 1.381(7) . ?
C14 C15 1.363(11) . ?
C15 C16 1.333(10) . ?
C19 C24 1.499(12) . ?
C19 C20 1.600(14) . ?
C20 C21 1.519(17) . ?
C21 C22 1.59(2) . ?
C22 C23 1.69(2) . ?
C23 C24 1.596(14) . ?
C25 C29 1.376(8) . ?
C25 C26 1.398(8) . ?
C26 C27 1.383(11) . ?
C27 C28 1.347(10) . ?
C30 C34 1.355(8) . ?
C30 C31 1.387(9) . ?
C31 C32 1.385(11) . ?
C32 C33 1.349(11) . ?
C36 C41 1.485(10) . ?
C36 C37 1.488(9) . ?
C37 C38 1.494(10) . ?
C38 C39 1.588(16) . ?
C39 C40 1.468(18) . ?
C40 C41 1.549(14) . ?
C42 C43 1.366(7) . ?
C42 C46 1.370(8) . ?
C44 C45 1.380(9) . ?
C45 C46 1.380(8) . ?
C47 C51 1.385(7) . ?
C47 C48 1.407(8) . ?
C48 C49 1.392(10) . ?
C49 C50 1.356(9) . ?
C53 C58 1.523(13) . ?
C53 C54 1.541(13) . ?
C54 C55 1.597(11) . ?
C55 C56 1.426(19) . ?
C56 C57 1.484(19) . ?
C57 C58 1.518(12) . ?
C59 C63 1.381(8) . ?
C59 C60 1.407(8) . ?
C60 C61 1.312(11) . ?
C61 C62 1.366(11) . ?
C64 C65 1.387(8) . ?
C64 C68 1.406(8) . ?
C65 C66 1.342(11) . ?
C66 C67 1.412(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352563
