#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/79/7127948.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_7127948
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            'C142 H176 F18 N18 O24 Pd4 S6 Si8'
_chemical_formula_weight         3703.68
_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                117.75(3)
_cell_angle_beta                 116.05(3)
_cell_angle_gamma                91.67(3)
_cell_formula_units_Z            1
_cell_length_a                   18.072(4)
_cell_length_b                   18.561(4)
_cell_length_c                   18.661(4)
_cell_measurement_reflns_used    112447
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.425
_cell_measurement_theta_min      0.372
_cell_volume                     4757(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.650
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53512
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        22.955
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.312
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.755
_refine_diff_density_min         -3.382
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         27007
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1053P)²+12.6180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.1998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22919
_reflns_number_total             27007
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc08303h3.cif
_cod_data_source_block           OTf_a_sq
_cod_depositor_comments
'Adding full bibliography for 7127941--7127948.cif.'
_cod_original_cell_volume        4758(2)
_cod_database_code               7127948
_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   0.941
_shelx_estimated_absorpt_t_max   0.966
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 0.57734(2) 0.39213(2) 0.73515(2) 0.01654(7) Uani 1 1 d . . . . .
C1 C 0.2788(2) 0.1367(3) 0.5433(3) 0.0263(7) Uani 1 1 d . U . . .
H1A H 0.239564 0.079944 0.510020 0.039 Uiso 1 1 calc R U . . .
H1B H 0.338211 0.136943 0.578405 0.039 Uiso 1 1 calc R U . . .
H1C H 0.273635 0.151492 0.497591 0.039 Uiso 1 1 calc R U . . .
N1 N 0.4682(2) 0.4023(2) 0.7409(2) 0.0237(6) Uani 1 1 d . . . . .
O1 O 0.4797(2) -0.1689(2) 0.3589(3) 0.0413(8) Uani 1 1 d . . . . .
F1 F 0.81521(19) 0.9938(2) 1.1646(2) 0.0489(8) Uani 1 1 d . . . . .
Si1 Si 0.25038(6) 0.21674(7) 0.62732(7) 0.02101(19) Uani 1 1 d . . . . .
S1 S 0.69930(5) 1.04994(5) 1.07770(6) 0.01843(15) Uani 1 1 d . . . . .
S3 S 1.04751(10) 0.40915(13) 0.71941(11) 0.0802(7) Uani 1 1 d . . . . .
Si3 Si 0.26592(6) -0.26047(6) 0.03278(6) 0.01789(18) Uani 1 1 d . . . . .
C3 C 0.0732(3) 0.1296(4) 0.5216(4) 0.0482(13) Uani 1 1 d . U . . .
H3A H 0.088717 0.082060 0.482723 0.058 Uiso 1 1 calc R U . . .
H3AB H 0.079185 0.123982 0.573975 0.058 Uiso 1 1 calc R U . . .
N3 N 0.50888(19) 0.36222(18) 0.6001(2) 0.0188(5) Uani 1 1 d . . . . .
O3 O 0.5074(2) -0.1983(2) 0.2499(2) 0.0369(7) Uani 1 1 d . . . . .
F3 F 0.7543(2) 0.9184(2) 1.0138(3) 0.0569(9) Uani 1 1 d . . . . .
Si4 Si 0.77409(6) 0.17419(6) 0.61369(6) 0.01632(17) Uani 1 1 d . . . . .
C4 C -0.0204(3) 0.1239(5) 0.4612(4) 0.069(2) Uani 1 1 d . U . . .
H4A H -0.058445 0.067243 0.433158 0.082 Uiso 1 1 calc R U . . .
H4AB H -0.037877 0.167596 0.501582 0.082 Uiso 1 1 calc R U . . .
N4 N 0.51781(18) 0.04644(18) 0.20625(18) 0.0172(5) Uani 1 1 d . . . . .
O4 O 0.67246(19) 1.04803(19) 0.99176(19) 0.0291(6) Uani 1 1 d . . . . .
F4 F 0.7659(2) 0.7737(2) 0.8737(3) 0.0578(9) Uani 1 1 d . . . . .
F9 F 0.9728(6) 0.3969(5) 0.5530(5) 0.151(3) Uani 1 1 d . U . . .
O9 O 0.6383(2) 0.58114(19) 0.8305(3) 0.0377(7) Uani 1 1 d . . . . .
N9 N 0.5044(2) -0.1429(2) 0.3207(2) 0.0275(7) Uani 1 1 d . . . . .
C9 C 0.3087(3) 0.4029(3) 0.7240(4) 0.0426(11) Uani 1 1 d . U . . .
H9 H 0.253964 0.403818 0.718661 0.051 Uiso 1 1 calc R U . . .
F8 F 1.0110(6) 0.5225(4) 0.6655(5) 0.160(3) Uani 1 1 d . U . . .
O8 O 0.6206(2) 0.7232(2) 0.8957(3) 0.0414(8) Uani 1 1 d . . . . .
N8 N 0.68767(17) 0.06564(17) 0.32836(18) 0.0150(5) Uani 1 1 d . . . . .
C8 C 0.3272(2) 0.3252(2) 0.6892(3) 0.0248(7) Uani 1 1 d . U . . .
F7 F 0.8976(5) 0.4316(4) 0.6189(5) 0.115(2) Uani 1 1 d . U . . .
O7 O 0.6004(3) 0.6442(3) 0.7381(3) 0.0567(11) Uani 1 1 d . . . . .
N7 N 0.68270(19) 0.37633(19) 0.7240(2) 0.0204(6) Uani 1 1 d . . . . .
C7 C 0.1221(4) 0.2315(5) 0.4840(4) 0.0550(15) Uani 1 1 d . U . . .
H7A H 0.157609 0.289604 0.512827 0.066 Uiso 1 1 calc R U . . .
H7AB H 0.141396 0.190394 0.443765 0.066 Uiso 1 1 calc R U . . .
F6 F 0.7864(3) 0.6509(2) 0.8355(4) 0.0862(16) Uani 1 1 d . . . . .
O6 O 0.63697(18) 0.99603(18) 1.0752(2) 0.0275(6) Uani 1 1 d . . . . .
C6 C 0.0276(5) 0.2222(6) 0.4231(5) 0.077(2) Uani 1 1 d . U . . .
H6A H 0.010723 0.268547 0.461540 0.092 Uiso 1 1 calc R U . . .
H6AB H 0.020538 0.228036 0.370570 0.092 Uiso 1 1 calc R U . . .
N6 N 0.3544(2) -0.41643(18) 0.1327(2) 0.0228(6) Uani 1 1 d . . . . .
F5 F 0.8009(2) 0.7299(3) 0.9694(3) 0.0830(14) Uani 1 1 d . . . . .
O5 O 0.7427(2) 1.13317(18) 1.1634(2) 0.0319(6) Uani 1 1 d . . . . .
C5 C -0.0314(4) 0.1371(6) 0.3833(4) 0.081(3) Uani 1 1 d . U . . .
H5A H -0.018364 0.090796 0.340014 0.097 Uiso 1 1 calc R U . . .
H5AB H -0.092015 0.134771 0.346617 0.097 Uiso 1 1 calc R U . . .
N5 N 0.48868(18) -0.12976(17) 0.08333(19) 0.0167(5) Uani 1 1 d . . . . .
C11 C 0.4492(3) 0.4761(3) 0.7736(4) 0.0421(11) Uani 1 1 d . U . . .
H11 H 0.491056 0.527823 0.802459 0.051 Uiso 1 1 calc R U . . .
O11 O 1.1308(4) 0.4222(6) 0.7317(5) 0.185(5) Uani 1 1 d . U . . .
O10 O 1.0403(3) 0.4659(4) 0.7989(3) 0.0818(18) Uani 1 1 d . U . . .
C10 C 0.3693(4) 0.4781(3) 0.7661(5) 0.0518(14) Uani 1 1 d . U . . .
H10 H 0.356674 0.530807 0.789670 0.062 Uiso 1 1 calc R U . . .
C12 C 0.4088(2) 0.3296(2) 0.7005(3) 0.0215(6) Uani 1 1 d . U . . .
H12 H 0.423469 0.277967 0.678276 0.026 Uiso 1 1 calc R U . . .
O12 O 0.9997(3) 0.3223(3) 0.6689(3) 0.0690(13) Uani 1 1 d . U . . .
C14 C 0.2383(3) 0.2258(2) 0.7819(3) 0.0269(7) Uani 1 1 d . U . . .
H14 H 0.204230 0.263341 0.778070 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2684(2) 0.1906(2) 0.7189(2) 0.0181(6) Uani 1 1 d . U . . .
C15 C 0.2586(3) 0.2054(3) 0.8502(3) 0.0322(8) Uani 1 1 d . U . . .
H15 H 0.239215 0.229734 0.893627 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3073(3) 0.1497(2) 0.8544(3) 0.0262(7) Uani 1 1 d . U . . .
H16 H 0.320686 0.135885 0.900876 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3173(2) 0.1353(2) 0.7286(2) 0.0184(6) Uani 1 1 d . U . . .
H17 H 0.338581 0.110736 0.687017 0.022 Uiso 1 1 calc R U . . .
C19 C 0.2584(2) 0.1205(2) 0.2550(2) 0.0197(6) Uani 1 1 d . U . . .
H19 H 0.255158 0.166285 0.240621 0.024 Uiso 1 1 calc R U . . .
C18 C 0.3942(2) 0.0697(2) 0.3845(2) 0.0213(6) Uani 1 1 d . U . . .
H18A H 0.456257 0.081637 0.424357 0.032 Uiso 1 1 calc R U . . .
H18B H 0.369406 0.009778 0.332915 0.032 Uiso 1 1 calc R U . . .
H18C H 0.366788 0.081427 0.422312 0.032 Uiso 1 1 calc R U . . .
C01Z C 0.7843(3) 0.9983(3) 1.0877(3) 0.0318(8) Uani 1 1 d . U . . .
C20 C 0.2054(3) 0.1286(3) 0.3030(3) 0.0325(9) Uani 1 1 d . U . . .
H20A H 0.208881 0.085271 0.320194 0.039 Uiso 1 1 calc R U . . .
H20B H 0.230127 0.185519 0.361638 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1110(3) 0.1166(4) 0.2381(3) 0.0461(12) Uani 1 1 d . U . . .
H21A H 0.078179 0.119063 0.269601 0.055 Uiso 1 1 calc R U . . .
H21B H 0.107005 0.163500 0.226387 0.055 Uiso 1 1 calc R U . . .
C22 C 0.0710(3) 0.0315(4) 0.1443(3) 0.0421(11) Uani 1 1 d . U . . .
H22A H 0.069321 -0.015699 0.155223 0.051 Uiso 1 1 calc R U . . .
H22B H 0.011124 0.027049 0.102557 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1229(3) 0.0235(3) 0.0966(3) 0.0335(9) Uani 1 1 d . U . . .
H23A H 0.119544 0.067210 0.079887 0.040 Uiso 1 1 calc R U . . .
H23B H 0.097708 -0.033176 0.037638 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2173(3) 0.0348(3) 0.1607(3) 0.0298(8) Uani 1 1 d . U . . .
H24A H 0.249659 0.031718 0.128618 0.036 Uiso 1 1 calc R U . . .
H24B H 0.221054 -0.012043 0.172521 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4954(3) 0.4241(2) 0.5817(3) 0.0290(8) Uani 1 1 d . U . . .
H28 H 0.521193 0.482086 0.632135 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4443(3) 0.4044(3) 0.4900(3) 0.0369(10) Uani 1 1 d . U . . .
H27 H 0.434107 0.448396 0.477649 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4081(3) 0.3196(2) 0.4165(3) 0.0304(9) Uani 1 1 d . U . . .
H26 H 0.373231 0.305745 0.353580 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4225(2) 0.2545(2) 0.4343(2) 0.0196(6) Uani 1 1 d . U . . .
Pd2 Pd 0.59100(2) -0.03368(2) 0.20411(2) 0.01349(7) Uani 1 1 d . . . . .
C2 C 0.1358(3) 0.2157(3) 0.5625(3) 0.0335(9) Uani 1 1 d . U . . .
H2 H 0.124320 0.262641 0.608036 0.040 Uiso 1 1 calc R U . . .
N2 N 0.33585(19) 0.11476(18) 0.7941(2) 0.0190(5) Uani 1 1 d . . . . .
O2 O 0.5285(2) -0.0674(2) 0.3472(3) 0.0414(8) Uani 1 1 d . . . . .
F2 F 0.84966(19) 1.0395(2) 1.0932(3) 0.0538(8) Uani 1 1 d . . . . .
Si2 Si 0.37541(6) 0.13850(6) 0.33513(6) 0.01585(17) Uani 1 1 d . . . . .
S2 S 0.64196(7) 0.65976(6) 0.83260(7) 0.0278(2) Uani 1 1 d . . . . .
C29 C 0.4731(2) 0.2796(2) 0.5282(2) 0.0175(6) Uani 1 1 d . U . . .
H29 H 0.483072 0.236792 0.542613 0.021 Uiso 1 1 calc R U . . .
C02W C 0.7558(4) 0.7062(3) 0.8818(4) 0.0454(12) Uani 1 1 d . U . . .
C036 C 0.9765(8) 0.4440(5) 0.6333(7) 0.087(2) Uani 1 1 d . U . . .
C36 C 0.1536(2) -0.2877(2) -0.0644(2) 0.0228(7) Uani 1 1 d . U . . .
H36 H 0.145085 -0.337562 -0.124060 0.027 Uiso 1 1 calc R U . . .
C35 C 0.2844(2) -0.1752(2) 0.1493(3) 0.0252(7) Uani 1 1 d . U . . .
H35A H 0.342680 -0.163989 0.198907 0.038 Uiso 1 1 calc R U . . .
H35B H 0.242136 -0.193662 0.161431 0.038 Uiso 1 1 calc R U . . .
H35C H 0.278152 -0.123074 0.148973 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4795(2) 0.0620(2) 0.2575(2) 0.0151(6) Uani 1 1 d . U . . .
H34 H 0.485729 0.032794 0.289278 0.018 Uiso 1 1 calc R U . . .
C33 C 0.5096(2) 0.0862(2) 0.1597(2) 0.0191(6) Uani 1 1 d . U . . .
H33 H 0.536226 0.074085 0.122946 0.023 Uiso 1 1 calc R U . . .
C32 C 0.4631(2) 0.1444(2) 0.1645(3) 0.0232(7) Uani 1 1 d . U . . .
H32 H 0.458396 0.172898 0.132297 0.028 Uiso 1 1 calc R U . . .
C31 C 0.4234(2) 0.1607(2) 0.2170(2) 0.0204(6) Uani 1 1 d . U . . .
H31 H 0.390734 0.200132 0.219857 0.025 Uiso 1 1 calc R U . . .
C30 C 0.4308(2) 0.1198(2) 0.2659(2) 0.0163(6) Uani 1 1 d . U . . .
C37 C 0.1395(2) -0.2133(3) -0.0792(3) 0.0318(9) Uani 1 1 d . U . . .
H37A H 0.154128 -0.161510 -0.018808 0.038 Uiso 1 1 calc R U . . .
H37B H 0.178442 -0.201855 -0.099366 0.038 Uiso 1 1 calc R U . . .
C38 C 0.0458(3) -0.2329(4) -0.1538(4) 0.0442(12) Uani 1 1 d . U . . .
H38A H 0.038140 -0.182489 -0.158648 0.053 Uiso 1 1 calc R U . . .
H38B H 0.033200 -0.280705 -0.215903 0.053 Uiso 1 1 calc R U . . .
C39 C -0.0170(3) -0.2564(4) -0.1288(5) 0.0525(14) Uani 1 1 d . U . . .
H39A H -0.007325 -0.207132 -0.069078 0.063 Uiso 1 1 calc R U . . .
H39B H -0.076794 -0.270266 -0.178900 0.063 Uiso 1 1 calc R U . . .
C40 C -0.0053(3) -0.3322(4) -0.1183(4) 0.0456(12) Uani 1 1 d . U . . .
H40A H -0.019175 -0.382601 -0.179405 0.055 Uiso 1 1 calc R U . . .
H40B H -0.045638 -0.345404 -0.100447 0.055 Uiso 1 1 calc R U . . .
C41 C 0.0877(3) -0.3139(3) -0.0428(3) 0.0343(9) Uani 1 1 d . U . . .
H41A H 0.094432 -0.365358 -0.039935 0.041 Uiso 1 1 calc R U . . .
H41B H 0.099310 -0.267524 0.019519 0.041 Uiso 1 1 calc R U . . .
C42 C 0.3500(2) -0.2247(2) 0.0130(2) 0.0185(6) Uani 1 1 d . U . . .
C43 C 0.3448(3) -0.2614(2) -0.0747(3) 0.0274(8) Uani 1 1 d . U . . .
H43 H 0.295909 -0.307345 -0.129351 0.033 Uiso 1 1 calc R U . . .
C44 C 0.4109(3) -0.2309(3) -0.0817(3) 0.0338(9) Uani 1 1 d . U . . .
H44 H 0.407403 -0.255389 -0.141025 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4820(3) -0.1644(3) -0.0012(2) 0.0272(8) Uani 1 1 d . U . . .
H45 H 0.526922 -0.142876 -0.005831 0.033 Uiso 1 1 calc R U . . .
C46 C 0.4244(2) -0.1591(2) 0.0899(2) 0.0168(6) Uani 1 1 d . U . . .
H46 H 0.430201 -0.133660 0.150328 0.020 Uiso 1 1 calc R U . . .
C47 C 0.2846(2) -0.3578(2) 0.0372(2) 0.0222(7) Uani 1 1 d . U . . .
C48 C 0.2545(4) -0.4389(3) -0.0428(3) 0.0522(15) Uani 1 1 d . U . . .
H48 H 0.218785 -0.448040 -0.103580 0.063 Uiso 1 1 calc R U . . .
C49 C 0.2767(6) -0.5066(3) -0.0339(4) 0.076(2) Uani 1 1 d . U . . .
H49 H 0.258302 -0.561568 -0.088381 0.092 Uiso 1 1 calc R U . . .
C50 C 0.3256(5) -0.4934(3) 0.0549(3) 0.0583(17) Uani 1 1 d . U . . .
H50 H 0.339086 -0.540161 0.060740 0.070 Uiso 1 1 calc R U . . .
C51 C 0.3351(2) -0.3506(2) 0.1234(2) 0.0181(6) Uani 1 1 d . U . . .
H51 H 0.357215 -0.295797 0.179129 0.022 Uiso 1 1 calc R U . . .
C52 C 0.6883(2) 0.0946(2) 0.5904(3) 0.0231(7) Uani 1 1 d . U . . .
H52A H 0.631688 0.097308 0.551492 0.035 Uiso 1 1 calc R U . . .
H52B H 0.694658 0.107105 0.650304 0.035 Uiso 1 1 calc R U . . .
H52C H 0.693231 0.037437 0.557132 0.035 Uiso 1 1 calc R U . . .
C53 C 0.8978(3) 0.1796(4) 0.7767(3) 0.0412(11) Uani 1 1 d . U . . .
H53A H 0.857198 0.128694 0.757953 0.049 Uiso 1 1 calc R U . . .
H53B H 0.884245 0.230619 0.813115 0.049 Uiso 1 1 calc R U . . .
C54 C 0.9913(4) 0.1837(5) 0.8393(4) 0.0590(16) Uani 1 1 d . U . . .
H54A H 1.030887 0.238764 0.865409 0.071 Uiso 1 1 calc R U . . .
H54B H 0.995565 0.181172 0.892714 0.071 Uiso 1 1 calc R U . . .
C55 C 1.0185(3) 0.1125(4) 0.7854(4) 0.0510(13) Uani 1 1 d . U . . .
H55A H 0.984106 0.057942 0.766846 0.061 Uiso 1 1 calc R U . . .
H55B H 1.079829 0.120291 0.826673 0.061 Uiso 1 1 calc R U . . .
C56 C 1.0069(3) 0.1084(3) 0.6978(4) 0.0377(10) Uani 1 1 d . U . . .
H56A H 1.022373 0.058495 0.662333 0.045 Uiso 1 1 calc R U . . .
H56B H 1.046120 0.160240 0.716477 0.045 Uiso 1 1 calc R U . . .
C57 C 0.9141(3) 0.1013(3) 0.6344(3) 0.0329(9) Uani 1 1 d . U . . .
H57A H 0.908817 0.101019 0.579198 0.039 Uiso 1 1 calc R U . . .
H57B H 0.875364 0.046973 0.611177 0.039 Uiso 1 1 calc R U . . .
C58 C 0.8866(2) 0.1752(2) 0.6875(2) 0.0225(7) Uani 1 1 d . U . . .
H58 H 0.926738 0.228705 0.709333 0.027 Uiso 1 1 calc R U . . .
C59 C 0.7648(2) 0.2850(2) 0.6762(2) 0.0206(6) Uani 1 1 d . U . . .
C60 C 0.8302(3) 0.3577(3) 0.7163(4) 0.0429(12) Uani 1 1 d . U . . .
H60 H 0.881547 0.352026 0.714451 0.051 Uiso 1 1 calc R U . . .
C61 C 0.8200(4) 0.4377(3) 0.7585(5) 0.0583(17) Uani 1 1 d . U . . .
H61 H 0.864242 0.487019 0.785815 0.070 Uiso 1 1 calc R U . . .
C62 C 0.7452(3) 0.4454(3) 0.7606(4) 0.0438(12) Uani 1 1 d . U . . .
H62 H 0.737755 0.500315 0.788307 0.053 Uiso 1 1 calc R U . . .
C63 C 0.6923(2) 0.2989(2) 0.6829(2) 0.0174(6) Uani 1 1 d . U . . .
H63 H 0.647198 0.250852 0.656783 0.021 Uiso 1 1 calc R U . . .
C64 C 0.7586(2) 0.1535(2) 0.4981(2) 0.0171(6) Uani 1 1 d . U . . .
C65 C 0.8073(2) 0.2118(2) 0.4956(2) 0.0267(8) Uani 1 1 d . U . . .
H65 H 0.849248 0.261962 0.552725 0.032 Uiso 1 1 calc R U . . .
C66 C 0.7943(2) 0.1963(3) 0.4101(3) 0.0286(8) Uani 1 1 d . U . . .
H66 H 0.826611 0.236252 0.408444 0.034 Uiso 1 1 calc R U . . .
C67 C 0.7342(2) 0.1227(2) 0.3273(2) 0.0210(6) Uani 1 1 d . U . . .
H67 H 0.725663 0.112133 0.268862 0.025 Uiso 1 1 calc R U . . .
C68 C 0.6985(2) 0.0813(2) 0.4113(2) 0.0161(6) Uani 1 1 d . U . . .
H68 H 0.663596 0.041244 0.410411 0.019 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 0.0024 0.0013 '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 0.0048 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0087 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0144 0.0085 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0705 0.0592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1077 0.1040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.2158 0.8611 '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
N6 Pd1 N7 88.31(14) 2_656 . ?
N6 Pd1 N3 177.43(12) 2_656 . ?
N7 Pd1 N3 90.75(13) . . ?
N6 Pd1 N1 93.17(14) 2_656 . ?
N7 Pd1 N1 177.28(12) . . ?
N3 Pd1 N1 87.68(13) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 N1 C12 119.0(4) . . ?
C11 N1 Pd1 123.6(3) . . ?
C12 N1 Pd1 117.1(3) . . ?
C1 Si1 C2 110.49(19) . . ?
C1 Si1 C13 108.21(17) . . ?
C2 Si1 C13 111.35(18) . . ?
C1 Si1 C8 107.93(19) . . ?
C2 Si1 C8 110.8(2) . . ?
C13 Si1 C8 107.96(17) . . ?
O4 S1 O5 115.81(17) . . ?
O4 S1 O6 115.74(18) . . ?
O5 S1 O6 113.68(18) . . ?
O4 S1 C01Z 103.5(2) . . ?
O5 S1 C01Z 102.9(2) . . ?
O6 S1 C01Z 102.56(19) . . ?
O11 S3 O12 114.7(5) . . ?
O11 S3 O10 116.2(3) . . ?
O12 S3 O10 115.5(3) . . ?
O11 S3 C036 108.1(6) . . ?
O12 S3 C036 100.9(3) . . ?
O10 S3 C036 98.4(4) . . ?
C35 Si3 C36 111.36(18) . . ?
C35 Si3 C47 108.84(17) . . ?
C36 Si3 C47 109.69(16) . . ?
C35 Si3 C42 108.58(17) . . ?
C36 Si3 C42 112.13(16) . . ?
C47 Si3 C42 106.06(17) . . ?
C4 C3 C2 111.1(6) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3AB 109.4 . . ?
C2 C3 H3AB 109.4 . . ?
H3A C3 H3AB 108.0 . . ?
C28 N3 C29 119.6(3) . . ?
C28 N3 Pd1 120.1(2) . . ?
C29 N3 Pd1 120.1(2) . . ?
C52 Si4 C58 113.84(18) . . ?
C52 Si4 C64 109.54(16) . . ?
C58 Si4 C64 109.11(16) . . ?
C52 Si4 C59 110.28(17) . . ?
C58 Si4 C59 107.77(17) . . ?
C64 Si4 C59 105.99(16) . . ?
C5 C4 C3 111.2(5) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4AB 109.4 . . ?
C3 C4 H4AB 109.4 . . ?
H4A C4 H4AB 108.0 . . ?
C33 N4 C34 120.3(3) . . ?
C33 N4 Pd2 120.5(2) . . ?
C34 N4 Pd2 119.2(2) . . ?
O1 N9 O2 125.5(4) . . ?
O1 N9 O3 117.2(4) . . ?
O2 N9 O3 117.2(4) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C67 N8 C68 119.7(3) . . ?
C67 N8 Pd2 118.7(2) . . ?
C68 N8 Pd2 121.0(2) . . ?
C12 C8 C9 116.1(4) . . ?
C12 C8 Si1 118.4(3) . . ?
C9 C8 Si1 125.5(3) . . ?
C63 N7 C62 119.5(3) . . ?
C63 N7 Pd1 121.4(2) . . ?
C62 N7 Pd1 119.1(3) . . ?
C6 C7 C2 111.5(5) . . ?
C6 C7 H7A 109.3 . . ?
C2 C7 H7A 109.3 . . ?
C6 C7 H7AB 109.3 . . ?
C2 C7 H7AB 109.3 . . ?
H7A C7 H7AB 108.0 . . ?
C5 C6 C7 112.1(6) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6AB 109.2 . . ?
C7 C6 H6AB 109.2 . . ?
H6A C6 H6AB 107.9 . . ?
C50 N6 C51 118.6(3) . . ?
C50 N6 Pd1 124.2(3) . 2_656 ?
C51 N6 Pd1 117.2(2) . 2_656 ?
C6 C5 C4 111.1(5) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5AB 109.4 . . ?
C4 C5 H5AB 109.4 . . ?
H5A C5 H5AB 108.0 . . ?
C45 N5 C46 119.5(3) . . ?
C45 N5 Pd2 123.6(2) . . ?
C46 N5 Pd2 117.0(2) . . ?
N1 C11 C10 121.1(4) . . ?
N1 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N1 C12 C8 124.1(3) . . ?
N1 C12 H12 118.0 . . ?
C8 C12 H12 118.0 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C17 C13 C14 116.6(3) . . ?
C17 C13 Si1 119.2(3) . . ?
C14 C13 Si1 124.2(3) . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N2 C16 C15 121.3(4) . . ?
N2 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N2 C17 C13 123.5(3) . . ?
N2 C17 H17 118.2 . . ?
C13 C17 H17 118.2 . . ?
C24 C19 C20 109.9(3) . . ?
C24 C19 Si2 113.0(3) . . ?
C20 C19 Si2 112.0(2) . . ?
C24 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
Si2 C19 H19 107.2 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F2 C01Z F3 108.1(4) . . ?
F2 C01Z F1 107.8(4) . . ?
F3 C01Z F1 106.8(4) . . ?
F2 C01Z S1 112.2(3) . . ?
F3 C01Z S1 111.0(3) . . ?
F1 C01Z S1 110.7(3) . . ?
C21 C20 C19 111.4(3) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.4(4) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 110.7(4) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.5(4) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 111.4(4) . . ?
C23 C24 H24A 109.3 . . ?
C19 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C19 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N3 C28 C27 120.7(3) . . ?
N3 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C29 C25 C26 116.4(3) . . ?
C29 C25 Si2 122.1(2) . . ?
C26 C25 Si2 121.5(3) . . ?
N4 Pd2 N5 89.55(12) . . ?
N4 Pd2 N8 87.26(11) . . ?
N5 Pd2 N8 175.92(12) . . ?
N4 Pd2 N2 177.69(11) . 2_656 ?
N5 Pd2 N2 90.90(12) . 2_656 ?
N8 Pd2 N2 92.19(12) . 2_656 ?
C7 C2 C3 111.3(4) . . ?
C7 C2 Si1 109.8(3) . . ?
C3 C2 Si1 110.0(3) . . ?
C7 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
Si1 C2 H2 108.6 . . ?
C16 N2 C17 119.1(3) . . ?
C16 N2 Pd2 124.2(3) . 2_656 ?
C17 N2 Pd2 116.7(2) . 2_656 ?
C18 Si2 C30 110.14(16) . . ?
C18 Si2 C19 113.86(17) . . ?
C30 Si2 C19 107.54(15) . . ?
C18 Si2 C25 109.82(15) . . ?
C30 Si2 C25 107.57(15) . . ?
C19 Si2 C25 107.69(17) . . ?
O8 S2 O9 115.9(2) . . ?
O8 S2 O7 115.3(3) . . ?
O9 S2 O7 111.4(2) . . ?
O8 S2 C02W 104.2(2) . . ?
O9 S2 C02W 104.1(2) . . ?
O7 S2 C02W 104.2(3) . . ?
N3 C29 C25 123.2(3) . . ?
N3 C29 H29 118.4 . . ?
C25 C29 H29 118.4 . . ?
F5 C02W F6 108.0(6) . . ?
F5 C02W F4 109.4(5) . . ?
F6 C02W F4 107.5(5) . . ?
F5 C02W S2 111.4(4) . . ?
F6 C02W S2 110.8(4) . . ?
F4 C02W S2 109.7(4) . . ?
F8 C036 F9 107.5(8) . . ?
F8 C036 F7 111.5(10) . . ?
F9 C036 F7 108.7(9) . . ?
F8 C036 S3 110.9(8) . . ?
F9 C036 S3 108.2(8) . . ?
F7 C036 S3 109.9(6) . . ?
C37 C36 C41 111.1(3) . . ?
C37 C36 Si3 111.4(2) . . ?
C41 C36 Si3 109.8(2) . . ?
C37 C36 H36 108.2 . . ?
C41 C36 H36 108.2 . . ?
Si3 C36 H36 108.2 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C34 C30 122.5(3) . . ?
N4 C34 H34 118.7 . . ?
C30 C34 H34 118.7 . . ?
N4 C33 C32 120.9(3) . . ?
N4 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.6 . . ?
C34 C30 C31 116.2(3) . . ?
C34 C30 Si2 121.9(2) . . ?
C31 C30 Si2 121.9(3) . . ?
C38 C37 C36 111.5(3) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C37 111.3(4) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C40 C39 C38 110.8(5) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 C41 111.0(4) . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C36 111.5(4) . . ?
C40 C41 H41A 109.3 . . ?
C36 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C36 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C46 C42 C43 116.3(3) . . ?
C46 C42 Si3 118.9(3) . . ?
C43 C42 Si3 124.7(3) . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
N5 C45 C44 121.4(3) . . ?
N5 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
N5 C46 C42 123.5(3) . . ?
N5 C46 H46 118.3 . . ?
C42 C46 H46 118.3 . . ?
C48 C47 C51 116.2(3) . . ?
C48 C47 Si3 123.4(3) . . ?
C51 C47 Si3 120.3(3) . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 119.5(5) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
N6 C50 C49 121.6(4) . . ?
N6 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
N6 C51 C47 124.1(3) . . ?
N6 C51 H51 117.9 . . ?
C47 C51 H51 117.9 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 110.6(4) . . ?
C58 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C58 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C55 C54 C53 112.0(5) . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 C56 112.1(5) . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 C57 111.1(4) . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C58 C57 C56 111.1(4) . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C56 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 C53 110.6(4) . . ?
C57 C58 Si4 114.1(3) . . ?
C53 C58 Si4 110.6(3) . . ?
C57 C58 H58 107.0 . . ?
C53 C58 H58 107.0 . . ?
Si4 C58 H58 107.0 . . ?
C63 C59 C60 116.4(3) . . ?
C63 C59 Si4 122.1(2) . . ?
C60 C59 Si4 121.5(3) . . ?
C61 C60 C59 120.0(4) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C60 119.7(4) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
N7 C62 C61 120.9(4) . . ?
N7 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
N7 C63 C59 123.5(3) . . ?
N7 C63 H63 118.3 . . ?
C59 C63 H63 118.3 . . ?
C68 C64 C65 116.4(3) . . ?
C68 C64 Si4 122.7(2) . . ?
C65 C64 Si4 120.9(2) . . ?
C66 C65 C64 120.2(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
N8 C67 C66 120.8(3) . . ?
N8 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
N8 C68 C64 123.0(3) . . ?
N8 C68 H68 118.5 . . ?
C64 C68 H68 118.5 . . ?
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 N6 2.017(3) 2_656 ?
Pd1 N7 2.019(3) . ?
Pd1 N3 2.027(3) . ?
Pd1 N1 2.030(3) . ?
C1 Si1 1.874(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C11 1.341(6) . ?
N1 C12 1.342(5) . ?
O1 N9 1.234(5) . ?
F1 C01Z 1.337(5) . ?
Si1 C2 1.878(4) . ?
Si1 C13 1.886(4) . ?
Si1 C8 1.891(4) . ?
S1 O4 1.439(3) . ?
S1 O5 1.445(3) . ?
S1 O6 1.455(3) . ?
S1 C01Z 1.821(5) . ?
S3 O11 1.414(5) . ?
S3 O12 1.422(5) . ?
S3 O10 1.432(5) . ?
S3 C036 1.963(12) . ?
Si3 C35 1.864(4) . ?
Si3 C36 1.876(4) . ?
Si3 C47 1.880(4) . ?
Si3 C42 1.883(4) . ?
C3 C4 1.533(7) . ?
C3 C2 1.554(8) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
N3 C28 1.344(5) . ?
N3 C29 1.354(4) . ?
O3 N9 1.269(5) . ?
F3 C01Z 1.337(5) . ?
Si4 C52 1.858(4) . ?
Si4 C58 1.883(4) . ?
Si4 C64 1.890(3) . ?
Si4 C59 1.892(4) . ?
C4 C5 1.516(11) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
N4 C33 1.346(4) . ?
N4 C34 1.347(4) . ?
N4 Pd2 2.017(3) . ?
F4 C02W 1.346(6) . ?
F9 C036 1.305(10) . ?
O9 S2 1.440(3) . ?
N9 O2 1.237(4) . ?
C9 C10 1.379(7) . ?
C9 C8 1.402(6) . ?
C9 H9 0.9500 . ?
F8 C036 1.294(10) . ?
O8 S2 1.435(4) . ?
N8 C67 1.346(4) . ?
N8 C68 1.352(4) . ?
N8 Pd2 2.025(3) . ?
C8 C12 1.388(5) . ?
F7 C036 1.320(12) . ?
O7 S2 1.452(4) . ?
N7 C63 1.338(4) . ?
N7 C62 1.345(5) . ?
C7 C6 1.527(8) . ?
C7 C2 1.544(7) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
F6 C02W 1.315(7) . ?
C6 C5 1.515(13) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
N6 C50 1.334(5) . ?
N6 C51 1.347(4) . ?
F5 C02W 1.292(7) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
N5 C45 1.341(4) . ?
N5 C46 1.346(4) . ?
N5 Pd2 2.021(3) . ?
C11 C10 1.392(7) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.395(6) . ?
C14 C13 1.404(5) . ?
C14 H14 0.9500 . ?
C13 C17 1.397(5) . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 N2 1.343(5) . ?
C16 H16 0.9500 . ?
C17 N2 1.353(4) . ?
C17 H17 0.9500 . ?
C19 C24 1.535(5) . ?
C19 C20 1.542(5) . ?
C19 Si2 1.880(4) . ?
C19 H19 1.0000 . ?
C18 Si2 1.854(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C01Z F2 1.326(5) . ?
C20 C21 1.529(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.526(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C28 C27 1.387(6) . ?
C28 H28 0.9500 . ?
C27 C26 1.388(6) . ?
C27 H27 0.9500 . ?
C26 C25 1.397(5) . ?
C26 H26 0.9500 . ?
C25 C29 1.390(5) . ?
C25 Si2 1.894(4) . ?
Pd2 N2 2.034(3) 2_656 ?
C2 H2 1.0000 . ?
Si2 C30 1.878(4) . ?
S2 C02W 1.822(5) . ?
C29 H29 0.9500 . ?
C36 C37 1.536(5) . ?
C36 C41 1.546(6) . ?
C36 H36 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 C30 1.404(5) . ?
C34 H34 0.9500 . ?
C33 C32 1.383(5) . ?
C33 H33 0.9500 . ?
C32 C31 1.384(5) . ?
C32 H32 0.9500 . ?
C31 C30 1.405(4) . ?
C31 H31 0.9500 . ?
C37 C38 1.535(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.524(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.517(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.538(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C46 1.391(4) . ?
C42 C43 1.404(5) . ?
C43 C44 1.392(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.392(6) . ?
C47 C51 1.393(5) . ?
C48 C49 1.390(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.547(6) . ?
C53 C54 1.548(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.494(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.519(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.526(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.521(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58 1.0000 . ?
C59 C63 1.389(5) . ?
C59 C60 1.403(5) . ?
C60 C61 1.383(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C68 1.396(4) . ?
C64 C65 1.404(5) . ?
C65 C66 1.388(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(5) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
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
C2 C3 C4 C5 55.9(7) . . . . ?
C10 C9 C8 C12 0.4(8) . . . . ?
C10 C9 C8 Si1 -178.5(5) . . . . ?
C1 Si1 C8 C12 -28.0(3) . . . . ?
C2 Si1 C8 C12 -149.1(3) . . . . ?
C13 Si1 C8 C12 88.7(3) . . . . ?
C1 Si1 C8 C9 150.8(4) . . . . ?
C2 Si1 C8 C9 29.7(5) . . . . ?
C13 Si1 C8 C9 -92.4(4) . . . . ?
C2 C7 C6 C5 -54.2(7) . . . . ?
C7 C6 C5 C4 56.8(7) . . . . ?
C3 C4 C5 C6 -57.5(7) . . . . ?
C12 N1 C11 C10 -0.2(8) . . . . ?
Pd1 N1 C11 C10 172.6(5) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
N1 C11 C10 C9 -0.1(10) . . . . ?
C11 N1 C12 C8 0.7(6) . . . . ?
Pd1 N1 C12 C8 -172.6(3) . . . . ?
C9 C8 C12 N1 -0.8(6) . . . . ?
Si1 C8 C12 N1 178.2(3) . . . . ?
C15 C14 C13 C17 0.7(5) . . . . ?
C15 C14 C13 Si1 -176.9(3) . . . . ?
C1 Si1 C13 C17 15.6(3) . . . . ?
C2 Si1 C13 C17 137.2(3) . . . . ?
C8 Si1 C13 C17 -101.0(3) . . . . ?
C1 Si1 C13 C14 -167.0(3) . . . . ?
C2 Si1 C13 C14 -45.3(4) . . . . ?
C8 Si1 C13 C14 76.5(3) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C14 C15 C16 N2 0.3(6) . . . . ?
C14 C13 C17 N2 0.3(5) . . . . ?
Si1 C13 C17 N2 177.9(2) . . . . ?
O4 S1 C01Z F2 60.6(4) . . . . ?
O5 S1 C01Z F2 -60.3(4) . . . . ?
O6 S1 C01Z F2 -178.6(3) . . . . ?
O4 S1 C01Z F3 -60.4(4) . . . . ?
O5 S1 C01Z F3 178.6(3) . . . . ?
O6 S1 C01Z F3 60.3(4) . . . . ?
O4 S1 C01Z F1 -178.9(3) . . . . ?
O5 S1 C01Z F1 60.1(3) . . . . ?
O6 S1 C01Z F1 -58.1(3) . . . . ?
C24 C19 C20 C21 -55.3(5) . . . . ?
Si2 C19 C20 C21 178.2(4) . . . . ?
C19 C20 C21 C22 56.0(6) . . . . ?
C20 C21 C22 C23 -55.9(6) . . . . ?
C21 C22 C23 C24 56.1(6) . . . . ?
C22 C23 C24 C19 -56.7(5) . . . . ?
C20 C19 C24 C23 55.5(4) . . . . ?
Si2 C19 C24 C23 -178.6(3) . . . . ?
C29 N3 C28 C27 0.9(6) . . . . ?
Pd1 N3 C28 C27 -176.0(4) . . . . ?
N3 C28 C27 C26 -1.2(8) . . . . ?
C28 C27 C26 C25 0.2(8) . . . . ?
C27 C26 C25 C29 1.0(7) . . . . ?
C27 C26 C25 Si2 -179.0(4) . . . . ?
C6 C7 C2 C3 52.2(7) . . . . ?
C6 C7 C2 Si1 174.2(5) . . . . ?
C4 C3 C2 C7 -53.2(5) . . . . ?
C4 C3 C2 Si1 -175.1(4) . . . . ?
C1 Si1 C2 C7 -56.0(4) . . . . ?
C13 Si1 C2 C7 -176.3(4) . . . . ?
C8 Si1 C2 C7 63.5(4) . . . . ?
C1 Si1 C2 C3 66.7(4) . . . . ?
C13 Si1 C2 C3 -53.5(4) . . . . ?
C8 Si1 C2 C3 -173.7(3) . . . . ?
C15 C16 N2 C17 0.6(5) . . . . ?
C15 C16 N2 Pd2 179.1(3) . . . 2_656 ?
C13 C17 N2 C16 -0.9(5) . . . . ?
C13 C17 N2 Pd2 -179.5(2) . . . 2_656 ?
C24 C19 Si2 C18 -70.7(3) . . . . ?
C20 C19 Si2 C18 54.1(3) . . . . ?
C24 C19 Si2 C30 51.6(3) . . . . ?
C20 C19 Si2 C30 176.4(3) . . . . ?
C24 C19 Si2 C25 167.3(3) . . . . ?
C20 C19 Si2 C25 -67.9(3) . . . . ?
C29 C25 Si2 C18 8.0(4) . . . . ?
C26 C25 Si2 C18 -172.0(3) . . . . ?
C29 C25 Si2 C30 -111.8(3) . . . . ?
C26 C25 Si2 C30 68.1(4) . . . . ?
C29 C25 Si2 C19 132.5(3) . . . . ?
C26 C25 Si2 C19 -47.5(4) . . . . ?
C28 N3 C29 C25 0.4(6) . . . . ?
Pd1 N3 C29 C25 177.3(3) . . . . ?
C26 C25 C29 N3 -1.3(6) . . . . ?
Si2 C25 C29 N3 178.7(3) . . . . ?
O8 S2 C02W F5 53.6(5) . . . . ?
O9 S2 C02W F5 -68.3(5) . . . . ?
O7 S2 C02W F5 174.9(4) . . . . ?
O8 S2 C02W F6 173.9(4) . . . . ?
O9 S2 C02W F6 51.9(5) . . . . ?
O7 S2 C02W F6 -64.9(5) . . . . ?
O8 S2 C02W F4 -67.6(4) . . . . ?
O9 S2 C02W F4 170.4(4) . . . . ?
O7 S2 C02W F4 53.6(4) . . . . ?
C35 Si3 C36 C37 67.1(3) . . . . ?
C47 Si3 C36 C37 -172.4(3) . . . . ?
C42 Si3 C36 C37 -54.8(3) . . . . ?
C35 Si3 C36 C41 -56.4(3) . . . . ?
C47 Si3 C36 C41 64.2(3) . . . . ?
C42 Si3 C36 C41 -178.3(3) . . . . ?
C33 N4 C34 C30 -0.6(5) . . . . ?
Pd2 N4 C34 C30 177.1(2) . . . . ?
C34 N4 C33 C32 0.9(5) . . . . ?
Pd2 N4 C33 C32 -176.8(3) . . . . ?
N4 C33 C32 C31 -1.0(5) . . . . ?
C33 C32 C31 C30 0.8(5) . . . . ?
N4 C34 C30 C31 0.4(5) . . . . ?
N4 C34 C30 Si2 178.3(2) . . . . ?
C32 C31 C30 C34 -0.5(5) . . . . ?
C32 C31 C30 Si2 -178.4(3) . . . . ?
C18 Si2 C30 C34 -1.0(3) . . . . ?
C19 Si2 C30 C34 -125.6(3) . . . . ?
C25 Si2 C30 C34 118.6(3) . . . . ?
C18 Si2 C30 C31 176.8(3) . . . . ?
C19 Si2 C30 C31 52.2(3) . . . . ?
C25 Si2 C30 C31 -63.6(3) . . . . ?
C41 C36 C37 C38 -53.2(5) . . . . ?
Si3 C36 C37 C38 -175.9(4) . . . . ?
C36 C37 C38 C39 55.5(6) . . . . ?
C37 C38 C39 C40 -57.6(7) . . . . ?
C38 C39 C40 C41 57.6(7) . . . . ?
C39 C40 C41 C36 -55.8(6) . . . . ?
C37 C36 C41 C40 53.4(5) . . . . ?
Si3 C36 C41 C40 177.0(4) . . . . ?
C35 Si3 C42 C46 18.5(3) . . . . ?
C36 Si3 C42 C46 142.0(3) . . . . ?
C47 Si3 C42 C46 -98.3(3) . . . . ?
C35 Si3 C42 C43 -163.7(3) . . . . ?
C36 Si3 C42 C43 -40.2(4) . . . . ?
C47 Si3 C42 C43 79.5(3) . . . . ?
C46 C42 C43 C44 -1.4(6) . . . . ?
Si3 C42 C43 C44 -179.3(3) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
C46 N5 C45 C44 -1.2(6) . . . . ?
Pd2 N5 C45 C44 179.2(3) . . . . ?
C43 C44 C45 N5 0.9(7) . . . . ?
C45 N5 C46 C42 0.2(5) . . . . ?
Pd2 N5 C46 C42 179.8(3) . . . . ?
C43 C42 C46 N5 1.1(5) . . . . ?
Si3 C42 C46 N5 179.1(3) . . . . ?
C35 Si3 C47 C48 161.9(5) . . . . ?
C36 Si3 C47 C48 39.8(5) . . . . ?
C42 Si3 C47 C48 -81.4(5) . . . . ?
C35 Si3 C47 C51 -22.0(4) . . . . ?
C36 Si3 C47 C51 -144.0(3) . . . . ?
C42 Si3 C47 C51 94.7(3) . . . . ?
C51 C47 C48 C49 -1.3(9) . . . . ?
Si3 C47 C48 C49 175.0(6) . . . . ?
C47 C48 C49 C50 2.7(13) . . . . ?
C51 N6 C50 C49 -0.2(10) . . . . ?
Pd1 N6 C50 C49 177.8(6) 2_656 . . . ?
C48 C49 C50 N6 -2.0(13) . . . . ?
C50 N6 C51 C47 1.7(7) . . . . ?
Pd1 N6 C51 C47 -176.4(3) 2_656 . . . ?
C48 C47 C51 N6 -1.0(6) . . . . ?
Si3 C47 C51 N6 -177.3(3) . . . . ?
C58 C53 C54 C55 -53.8(7) . . . . ?
C53 C54 C55 C56 54.4(7) . . . . ?
C54 C55 C56 C57 -55.8(7) . . . . ?
C55 C56 C57 C58 56.9(6) . . . . ?
C56 C57 C58 C53 -56.7(5) . . . . ?
C56 C57 C58 Si4 177.8(3) . . . . ?
C54 C53 C58 C57 54.6(6) . . . . ?
C54 C53 C58 Si4 -177.9(4) . . . . ?
C52 Si4 C58 C57 75.9(3) . . . . ?
C64 Si4 C58 C57 -46.8(3) . . . . ?
C59 Si4 C58 C57 -161.4(3) . . . . ?
C52 Si4 C58 C53 -49.5(4) . . . . ?
C64 Si4 C58 C53 -172.2(3) . . . . ?
C59 Si4 C58 C53 73.1(3) . . . . ?
C52 Si4 C59 C63 -12.9(4) . . . . ?
C58 Si4 C59 C63 -137.7(3) . . . . ?
C64 Si4 C59 C63 105.5(3) . . . . ?
C52 Si4 C59 C60 168.7(4) . . . . ?
C58 Si4 C59 C60 43.9(4) . . . . ?
C64 Si4 C59 C60 -72.8(4) . . . . ?
C63 C59 C60 C61 -0.8(8) . . . . ?
Si4 C59 C60 C61 177.6(5) . . . . ?
C59 C60 C61 C62 -0.2(10) . . . . ?
C63 N7 C62 C61 -1.7(8) . . . . ?
Pd1 N7 C62 C61 176.9(5) . . . . ?
C60 C61 C62 N7 1.5(11) . . . . ?
C62 N7 C63 C59 0.7(6) . . . . ?
Pd1 N7 C63 C59 -177.9(3) . . . . ?
C60 C59 C63 N7 0.5(6) . . . . ?
Si4 C59 C63 N7 -177.9(3) . . . . ?
C52 Si4 C64 C68 -8.4(3) . . . . ?
C58 Si4 C64 C68 116.8(3) . . . . ?
C59 Si4 C64 C68 -127.4(3) . . . . ?
C52 Si4 C64 C65 170.8(3) . . . . ?
C58 Si4 C64 C65 -64.0(4) . . . . ?
C59 Si4 C64 C65 51.8(3) . . . . ?
C68 C64 C65 C66 0.2(6) . . . . ?
Si4 C64 C65 C66 -179.1(3) . . . . ?
C64 C65 C66 C67 -1.0(7) . . . . ?
C68 N8 C67 C66 1.3(5) . . . . ?
Pd2 N8 C67 C66 172.8(3) . . . . ?
C65 C66 C67 N8 0.3(6) . . . . ?
C67 N8 C68 C64 -2.2(5) . . . . ?
Pd2 N8 C68 C64 -173.5(3) . . . . ?
C65 C64 C68 N8 1.4(5) . . . . ?
Si4 C64 C68 N8 -179.3(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352566
