#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:03:49 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127941.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_7127941
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            'C138 H182 N24 O25 Pd4 S Si8'
_chemical_formula_weight         3259.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.018(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.5695(7)
_cell_length_b                   20.0007(7)
_cell_length_c                   16.8654(4)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.57
_cell_measurement_theta_min      2.36
_cell_volume                     9677.3(5)
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_collection       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77963
_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         25.999
_diffrn_reflns_theta_min         1.420
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_F_000             3380
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.842
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9786
_refine_ls_number_restraints     681
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.1120
_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)+(0.1466P)²+165.1730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3003
_refine_ls_wR_factor_ref         0.3258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7225
_reflns_number_total             9786
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc08303h3.cif
_cod_data_source_block           PdL4NO3_direct_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127941--7127948.cif.
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7127941
_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   0.901
_shelx_estimated_absorpt_t_max   0.909
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.47532(2) 0.26654(3) 0.22540(4) 0.0464(3) Uani 1 1 d . U . . .
N1A N 0.52889(18) 0.2077(3) 0.2173(4) 0.0570(14) Uani 1 1 d G U . . .
C2A C 0.5585(2) 0.2325(2) 0.1716(4) 0.0596(15) Uani 1 1 d G U . . .
H2A H 0.552362 0.274816 0.145586 0.072 Uiso 1 1 calc R U . . .
C3A C 0.5970(2) 0.1956(3) 0.1641(4) 0.0636(13) Uani 1 1 d G U . . .
C4A C 0.6060(2) 0.1337(3) 0.2022(4) 0.0704(17) Uani 1 1 d G U . . .
H4A H 0.632319 0.108411 0.197104 0.085 Uiso 1 1 calc R U . . .
C5A C 0.5764(2) 0.1088(2) 0.2479(4) 0.0717(18) Uani 1 1 d G U . . .
H5A H 0.582510 0.066521 0.273948 0.086 Uiso 1 1 calc R U . . .
C6A C 0.5378(2) 0.1458(3) 0.2554(4) 0.0660(17) Uani 1 1 d G U . . .
H6A H 0.517627 0.128779 0.286612 0.079 Uiso 1 1 calc R U . . .
Si7A Si 0.63413(11) 0.23618(14) 0.09970(18) 0.0620(7) Uani 1 1 d . U . . .
N8A N 0.56961(19) 0.2103(3) -0.1443(3) 0.0570(14) Uani 1 1 d G U . . .
C9A C 0.5857(2) 0.2355(2) -0.0657(3) 0.0595(15) Uani 1 1 d G U . . .
H9A H 0.576833 0.279078 -0.052894 0.071 Uiso 1 1 calc R U . . .
C10A C 0.6147(2) 0.1969(3) -0.0058(3) 0.0614(14) Uani 1 1 d G U . . .
C11A C 0.6277(2) 0.1331(3) -0.0246(4) 0.0695(17) Uani 1 1 d G U . . .
H11A H 0.647491 0.106745 0.016322 0.083 Uiso 1 1 calc R U . . .
C12A C 0.6116(2) 0.1079(2) -0.1032(4) 0.0717(18) Uani 1 1 d G U . . .
H12A H 0.620429 0.064365 -0.116023 0.086 Uiso 1 1 calc R U . . .
C13A C 0.5826(2) 0.1465(3) -0.1631(3) 0.0661(17) Uani 1 1 d G U . . .
H13A H 0.571569 0.129340 -0.216804 0.079 Uiso 1 1 calc R U . . .
C14A C 0.6226(4) 0.3276(5) 0.0926(6) 0.062(2) Uani 1 1 d . U . . .
H14A H 0.589454 0.335395 0.067529 0.093 Uiso 1 1 calc R U . . .
H14B H 0.630647 0.347205 0.147454 0.093 Uiso 1 1 calc R U . . .
H14C H 0.641460 0.348419 0.058969 0.093 Uiso 1 1 calc R U . . .
C15A C 0.6973(4) 0.2203(6) 0.1475(7) 0.0744(15) Uani 1 1 d D U . . .
H15A H 0.702559 0.171087 0.155195 0.089 Uiso 1 1 calc R U . . .
C16A C 0.7283(3) 0.2475(7) 0.0936(7) 0.0772(18) Uani 1 1 d D U . . .
H16A H 0.720566 0.295073 0.080634 0.093 Uiso 1 1 calc R U . . .
H16B H 0.721927 0.222357 0.041510 0.093 Uiso 1 1 calc R U . . .
C17A C 0.7804(3) 0.2415(7) 0.1365(7) 0.085(2) Uani 1 1 d D U . . .
H17A H 0.789031 0.193627 0.143231 0.102 Uiso 1 1 calc R U . . .
H17B H 0.799204 0.262274 0.101837 0.102 Uiso 1 1 calc R U . . .
C18A C 0.7917(4) 0.2756(7) 0.2205(7) 0.093(2) Uani 1 1 d D U . . .
H18A H 0.825062 0.269454 0.247703 0.112 Uiso 1 1 calc R U . . .
H18B H 0.785300 0.324136 0.214097 0.112 Uiso 1 1 calc R U . . .
C19A C 0.7614(4) 0.2443(8) 0.2725(8) 0.095(2) Uani 1 1 d D U . . .
H19A H 0.768022 0.195853 0.279176 0.114 Uiso 1 1 calc R U . . .
H19B H 0.768702 0.265104 0.327389 0.114 Uiso 1 1 calc R U . . .
C20A C 0.7098(4) 0.2549(8) 0.2311(7) 0.0889(19) Uani 1 1 d D U . . .
H20A H 0.703300 0.303402 0.224075 0.107 Uiso 1 1 calc R U . . .
H20B H 0.690378 0.236531 0.266148 0.107 Uiso 1 1 calc R U . . .
N21A N 0.52011(18) 0.3266(2) 0.3025(3) 0.0496(12) Uani 1 1 d G U . . .
C22A C 0.5385(2) 0.3826(3) 0.2727(2) 0.0469(14) Uani 1 1 d G U . . .
H22A H 0.529311 0.393090 0.216172 0.056 Uiso 1 1 calc R U . . .
C23A C 0.5702(2) 0.4231(2) 0.3257(3) 0.0530(13) Uani 1 1 d G U . . .
C24A C 0.5836(2) 0.4077(3) 0.4085(3) 0.0651(17) Uani 1 1 d G U . . .
H24A H 0.605341 0.435447 0.444678 0.078 Uiso 1 1 calc R U . . .
C25A C 0.5653(2) 0.3518(3) 0.4383(2) 0.0712(18) Uani 1 1 d G U . . .
H25A H 0.574429 0.341234 0.494812 0.085 Uiso 1 1 calc R U . . .
C26A C 0.5335(2) 0.3112(3) 0.3853(3) 0.0628(17) Uani 1 1 d G U . . .
H26A H 0.520957 0.272948 0.405627 0.075 Uiso 1 1 calc R U . . .
Si27 Si 0.59402(13) 0.500000 0.2835(2) 0.0490(7) Uani 1 2 d S TU P . .
C28A C 0.5746(5) 0.500000 0.1707(8) 0.057(3) Uani 1 2 d S TU P . .
H28A H 0.540468 0.500000 0.154269 0.086 Uiso 1 2 calc R U P . .
H28B H 0.586533 0.540007 0.149077 0.086 Uiso 0.5 1 calc R U P . .
H28C H 0.586533 0.459993 0.149077 0.086 Uiso 0.5 1 calc R U P . .
C29A C 0.6580(5) 0.500000 0.3239(10) 0.0679(19) Uani 1 2 d DS TU P . .
H29A H 0.663827 0.499999 0.384794 0.081 Uiso 1 2 calc R U P . .
C30A C 0.6821(3) 0.5625(6) 0.3008(8) 0.091(2) Uani 1 1 d D U . . .
H30A H 0.666929 0.603016 0.316067 0.109 Uiso 1 1 calc R U . . .
H30B H 0.678604 0.563374 0.240903 0.109 Uiso 1 1 calc R U . . .
C31A C 0.7344(4) 0.5632(7) 0.3445(9) 0.103(3) Uani 1 1 d D U . . .
H31A H 0.749534 0.603472 0.328527 0.123 Uiso 1 1 calc R U . . .
H31B H 0.738285 0.564093 0.404514 0.123 Uiso 1 1 calc R U . . .
C32A C 0.7567(7) 0.500000 0.3197(14) 0.111(3) Uani 1 2 d DS TU P . .
H32A H 0.752980 0.500001 0.259715 0.133 Uiso 1 2 calc R U P . .
H32B H 0.790469 0.500000 0.346013 0.133 Uiso 1 2 calc R U P . .
N41A N 0.4233(2) 0.3292(3) 0.2320(4) 0.0468(12) Uani 1 1 d . U . . .
C42A C 0.4123(3) 0.3809(4) 0.1784(5) 0.0432(13) Uani 1 1 d . U . . .
H42A H 0.429845 0.386807 0.138641 0.052 Uiso 1 1 calc R U . . .
C43A C 0.3762(3) 0.4255(4) 0.1795(5) 0.0441(12) Uani 1 1 d . U . . .
C44A C 0.3511(3) 0.4140(5) 0.2396(6) 0.0520(14) Uani 1 1 d . U . . .
H44A H 0.325700 0.442354 0.242245 0.062 Uiso 1 1 calc R U . . .
C45A C 0.3632(3) 0.3621(5) 0.2944(6) 0.0556(15) Uani 1 1 d . U . . .
H45A H 0.346304 0.354800 0.334923 0.067 Uiso 1 1 calc R U . . .
C46A C 0.3994(3) 0.3212(5) 0.2903(6) 0.0532(14) Uani 1 1 d . U . . .
H46A H 0.408083 0.286350 0.329243 0.064 Uiso 1 1 calc R U . . .
Si47 Si 0.36483(10) 0.500000 0.1093(2) 0.0402(6) Uani 1 2 d S TU P . .
C48A C 0.4065(4) 0.500000 0.0424(7) 0.044(2) Uani 1 2 d S TU P . .
H48A H 0.438502 0.500000 0.076391 0.066 Uiso 1 2 calc R U P . .
H48B H 0.401488 0.459993 0.007865 0.066 Uiso 0.5 1 calc R U P . .
H48C H 0.401488 0.540007 0.007865 0.066 Uiso 0.5 1 calc R U P . .
C49A C 0.3019(4) 0.500000 0.0526(8) 0.0544(18) Uani 1 2 d DS TU P . .
H49A H 0.283048 0.500000 0.094444 0.065 Uiso 1 2 calc R U P . .
C50A C 0.2889(3) 0.4369(5) 0.0012(7) 0.072(2) Uani 1 1 d D U . . .
H50A H 0.295851 0.396944 0.036730 0.086 Uiso 1 1 calc R U . . .
H50B H 0.307456 0.434243 -0.040194 0.086 Uiso 1 1 calc R U . . .
C51A C 0.2365(3) 0.4385(6) -0.0414(7) 0.081(2) Uani 1 1 d D U . . .
H51A H 0.228143 0.397583 -0.074831 0.097 Uiso 1 1 calc R U . . .
H51B H 0.218021 0.439171 0.000241 0.097 Uiso 1 1 calc R U . . .
C52A C 0.2248(6) 0.500000 -0.0961(10) 0.083(3) Uani 1 2 d DS TU P . .
H52A H 0.243259 0.499999 -0.137830 0.100 Uiso 1 2 calc R U P . .
H52B H 0.191288 0.500001 -0.124369 0.100 Uiso 1 2 calc R U P . .
N1N N 0.6403(6) 1.000000 0.4277(13) 0.107(5) Uani 0.5 2 d DS TU P . .
O2N O 0.5973(6) 1.000000 0.4289(14) 0.110(6) Uani 0.5 2 d DS TU P . .
O3N O 0.6735(7) 1.000000 0.4915(12) 0.109(6) Uani 0.5 2 d DS TU P . .
O4N O 0.6508(7) 1.000000 0.3547(11) 0.109(6) Uani 0.5 2 d DS TU P . .
N9N N 0.7948(7) 0.500000 0.8404(12) 0.100(4) Uani 1 2 d S TU P . .
O10N O 0.7741(4) 0.5514(6) 0.8197(7) 0.126(3) Uani 1 1 d . U . . .
O11N O 0.8348(6) 0.500000 0.8837(11) 0.125(4) Uani 1 2 d S TU P . .
N12N N 0.500000 0.3449(7) 0.000000 0.075(3) Uani 1 2 d S TU P . .
O13N O 0.500000 0.2793(6) 0.000000 0.088(3) Uani 1 2 d S TU P . .
O14N O 0.4937(3) 0.3680(4) 0.0623(5) 0.082(2) Uani 1 1 d . U . . .
N15N N 0.4395(8) 0.1729(10) 0.4112(12) 0.067(3) Uani 0.25 1 d D U P A 1
O16N O 0.4072(9) 0.1291(12) 0.4030(14) 0.074(4) Uani 0.25 1 d D U P A 1
O17N O 0.4618(11) 0.1783(14) 0.3535(16) 0.056(3) Uani 0.25 1 d D U P A 1
O18N O 0.4485(10) 0.2156(12) 0.4701(13) 0.071(4) Uani 0.25 1 d D U P A 1
N15O N 0.4412(8) 0.1500(10) 0.4259(12) 0.064(3) Uani 0.25 1 d D U P B 2
O16O O 0.4110(9) 0.1765(13) 0.4589(15) 0.077(4) Uani 0.25 1 d D U P B 2
O17O O 0.4631(10) 0.0957(11) 0.4553(16) 0.077(4) Uani 0.25 1 d D U P B 2
O18O O 0.4533(13) 0.1793(14) 0.3644(17) 0.062(3) Uani 0.25 1 d D U P B 2
S1S S 0.6984(3) 0.500000 0.6053(5) 0.0726(18) Uani 0.5 2 d DS TU P C 1
O2S O 0.6502(5) 0.500000 0.5600(13) 0.084(3) Uani 0.5 2 d DS TU P C 1
C3S C 0.7457(9) 0.5661(14) 0.6260(14) 0.076(3) Uani 0.5 1 d . U P C 1
H3SA H 0.774451 0.547026 0.659888 0.114 Uiso 0.5 1 calc R U P C 1
H3SB H 0.751267 0.581658 0.574136 0.114 Uiso 0.5 1 calc R U P C 1
H3SC H 0.735744 0.603841 0.654806 0.114 Uiso 0.5 1 calc R U P C 1
N22N N 0.7106(6) 0.500000 0.5620(11) 0.065(3) Uani 0.5 2 d DS TU P D 2
O23N O 0.6671(6) 0.500000 0.5262(12) 0.081(3) Uani 0.5 2 d DS TU P D 2
O24N O 0.7321(5) 0.5556(7) 0.5871(10) 0.089(3) Uani 0.5 1 d D U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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
N8A Pd1 N1A 91.6(3) 2_655 . ?
N8A Pd1 N41A 89.9(3) 2_655 . ?
N1A Pd1 N41A 177.3(2) . . ?
N8A Pd1 N21A 177.1(2) 2_655 . ?
N1A Pd1 N21A 89.3(3) . . ?
N41A Pd1 N21A 89.1(3) . . ?
C2A N1A C6A 120.0 . . ?
C2A N1A Pd1 116.2(3) . . ?
C6A N1A Pd1 123.8(3) . . ?
N1A C2A C3A 120.0 . . ?
N1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A Si7A 115.1(3) . . ?
C4A C3A Si7A 124.9(3) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A N1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
N1A C6A H6A 120.0 . . ?
C14A Si7A C15A 110.1(5) . . ?
C14A Si7A C10A 109.7(4) . . ?
C15A Si7A C10A 112.1(4) . . ?
C14A Si7A C3A 109.5(4) . . ?
C15A Si7A C3A 109.6(4) . . ?
C10A Si7A C3A 105.8(4) . . ?
C9A N8A C13A 120.0 . . ?
C9A N8A Pd1 117.7(3) . 2_655 ?
C13A N8A Pd1 122.2(3) . 2_655 ?
C10A C9A N8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
N8A C9A H9A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A Si7A 116.3(3) . . ?
C11A C10A Si7A 123.7(3) . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A N8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
N8A C13A H13A 120.0 . . ?
Si7A C14A H14A 109.5 . . ?
Si7A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
Si7A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C20A C15A C16A 109.7(11) . . ?
C20A C15A Si7A 108.2(7) . . ?
C16A C15A Si7A 111.1(7) . . ?
C20A C15A H15A 109.2 . . ?
C16A C15A H15A 109.2 . . ?
Si7A C15A H15A 109.2 . . ?
C15A C16A C17A 111.5(9) . . ?
C15A C16A H16A 109.3 . . ?
C17A C16A H16A 109.3 . . ?
C15A C16A H16B 109.3 . . ?
C17A C16A H16B 109.3 . . ?
H16A C16A H16B 108.0 . . ?
C18A C17A C16A 111.6(10) . . ?
C18A C17A H17A 109.3 . . ?
C16A C17A H17A 109.3 . . ?
C18A C17A H17B 109.3 . . ?
C16A C17A H17B 109.3 . . ?
H17A C17A H17B 108.0 . . ?
C19A C18A C17A 108.7(11) . . ?
C19A C18A H18A 110.0 . . ?
C17A C18A H18A 110.0 . . ?
C19A C18A H18B 110.0 . . ?
C17A C18A H18B 110.0 . . ?
H18A C18A H18B 108.3 . . ?
C20A C19A C18A 109.8(10) . . ?
C20A C19A H19A 109.7 . . ?
C18A C19A H19A 109.7 . . ?
C20A C19A H19B 109.7 . . ?
C18A C19A H19B 109.7 . . ?
H19A C19A H19B 108.2 . . ?
C19A C20A C15A 110.4(10) . . ?
C19A C20A H20A 109.6 . . ?
C15A C20A H20A 109.6 . . ?
C19A C20A H20B 109.6 . . ?
C15A C20A H20B 109.6 . . ?
H20A C20A H20B 108.1 . . ?
C22A N21A C26A 120.0 . . ?
C22A N21A Pd1 120.0(3) . . ?
C26A N21A Pd1 120.0(3) . . ?
C23A C22A N21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
N21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A Si27 119.0(3) . . ?
C24A C23A Si27 121.0(3) . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A N21A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
N21A C26A H26A 120.0 . . ?
C29A Si27 C28A 114.4(7) . . ?
C29A Si27 C23A 107.5(5) . 6_565 ?
C28A Si27 C23A 109.6(5) . 6_565 ?
C29A Si27 C23A 107.5(3) . . ?
C28A Si27 C23A 109.5(3) . . ?
C23A Si27 C23A 108.1(7) 6_565 . ?
Si27 C28A H28A 109.5 . . ?
Si27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
Si27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C30A C29A C30A 109.0(14) . 6_565 ?
C30A C29A Si27 113.8(8) . . ?
C30A C29A Si27 113.8(8) 6_565 . ?
C30A C29A H29A 106.6 . . ?
C30A C29A H29A 106.6 6_565 . ?
Si27 C29A H29A 106.6 . . ?
C29A C30A C31A 111.1(11) . . ?
C29A C30A H30A 109.4 . . ?
C31A C30A H30A 109.4 . . ?
C29A C30A H30B 109.4 . . ?
C31A C30A H30B 109.4 . . ?
H30A C30A H30B 108.0 . . ?
C32A C31A C30A 108.0(13) . . ?
C32A C31A H31A 110.1 . . ?
C30A C31A H31A 110.1 . . ?
C32A C31A H31B 110.1 . . ?
C30A C31A H31B 110.1 . . ?
H31A C31A H31B 108.4 . . ?
C31A C32A C31A 111.4(18) 6_565 . ?
C31A C32A H32A 109.4 6_565 . ?
C31A C32A H32A 109.4 . . ?
C31A C32A H32B 109.4 6_565 . ?
C31A C32A H32B 109.4 . . ?
H32A C32A H32B 108.0 . . ?
C46A N41A C42A 119.3(7) . . ?
C46A N41A Pd1 120.6(6) . . ?
C42A N41A Pd1 120.1(5) . . ?
N41A C42A C43A 122.6(7) . . ?
N41A C42A H42A 118.7 . . ?
C43A C42A H42A 118.7 . . ?
C42A C43A C44A 116.3(8) . . ?
C42A C43A Si47 121.3(6) . . ?
C44A C43A Si47 122.3(7) . . ?
C45A C44A C43A 120.5(8) . . ?
C45A C44A H44A 119.8 . . ?
C43A C44A H44A 119.8 . . ?
C46A C45A C44A 119.8(8) . . ?
C46A C45A H45A 120.1 . . ?
C44A C45A H45A 120.1 . . ?
N41A C46A C45A 121.5(9) . . ?
N41A C46A H46A 119.3 . . ?
C45A C46A H46A 119.3 . . ?
C48A Si47 C49A 114.3(6) . . ?
C48A Si47 C43A 109.7(3) . . ?
C49A Si47 C43A 108.9(3) . . ?
C48A Si47 C43A 109.7(3) . 6_565 ?
C49A Si47 C43A 108.9(3) . 6_565 ?
C43A Si47 C43A 104.7(5) . 6_565 ?
Si47 C48A H48A 109.5 . . ?
Si47 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
Si47 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C50A C49A C50A 111.6(12) 6_565 . ?
C50A C49A Si47 111.9(6) 6_565 . ?
C50A C49A Si47 111.9(6) . . ?
C50A C49A H49A 107.1 6_565 . ?
C50A C49A H49A 107.1 . . ?
Si47 C49A H49A 107.1 . . ?
C49A C50A C51A 109.6(9) . . ?
C49A C50A H50A 109.8 . . ?
C51A C50A H50A 109.8 . . ?
C49A C50A H50B 109.8 . . ?
C51A C50A H50B 109.8 . . ?
H50A C50A H50B 108.2 . . ?
C52A C51A C50A 110.7(10) . . ?
C52A C51A H51A 109.5 . . ?
C50A C51A H51A 109.5 . . ?
C52A C51A H51B 109.5 . . ?
C50A C51A H51B 109.5 . . ?
H51A C51A H51B 108.1 . . ?
C51A C52A C51A 107.5(13) 6_565 . ?
C51A C52A H52A 110.2 6_565 . ?
C51A C52A H52A 110.2 . . ?
C51A C52A H52B 110.2 6_565 . ?
C51A C52A H52B 110.2 . . ?
H52A C52A H52B 108.5 . . ?
O3N N1N O2N 123.6(13) . . ?
O3N N1N O4N 118.5(9) . . ?
O2N N1N O4N 117.9(11) . . ?
O10N N9N O10N 117(2) 6_565 . ?
O10N N9N O11N 121.3(11) 6_565 . ?
O10N N9N O11N 121.4(12) . . ?
O14N N12N O14N 134.7(16) 2_655 . ?
O14N N12N O13N 112.7(8) 2_655 . ?
O14N N12N O13N 112.7(8) . . ?
O16N N15N O18N 123.2(10) . . ?
O16N N15N O17N 118.4(9) . . ?
O18N N15N O17N 118.2(9) . . ?
O16O N15O O17O 121.2(10) . . ?
O16O N15O O18O 120.7(10) . . ?
O17O N15O O18O 117.9(9) . . ?
O2S S1S C3S 133.4(9) . . ?
O2S S1S C3S 133.4(9) . 6_565 ?
C3S S1S C3S 88.6(17) . 6_565 ?
S1S C3S H3SA 109.5 . . ?
S1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
S1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O23N N22N O24N 120.6(9) . . ?
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 N8A 2.005(4) 2_655 ?
Pd1 N1A 2.005(4) . ?
Pd1 N41A 2.008(7) . ?
Pd1 N21A 2.014(4) . ?
N1A C2A 1.3900 . ?
N1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A Si7A 1.903(5) . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
Si7A C14A 1.859(10) . ?
Si7A C15A 1.874(11) . ?
Si7A C10A 1.903(6) . ?
N8A C9A 1.3900 . ?
N8A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C20A 1.534(17) . ?
C15A C16A 1.539(9) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.539(9) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.536(9) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.531(9) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.529(9) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
N21A C22A 1.3900 . ?
N21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A Si27 1.899(4) . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
Si27 C29A 1.848(15) . ?
Si27 C28A 1.849(13) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.536(9) . ?
C29A C30A 1.536(9) 6_565 ?
C29A H29A 1.0000 . ?
C30A C31A 1.544(9) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.531(9) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
N41A C46A 1.352(11) . ?
N41A C42A 1.359(10) . ?
C42A C43A 1.394(11) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.412(11) . ?
C43A Si47 1.883(8) . ?
C44A C45A 1.380(13) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.362(13) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
Si47 C48A 1.861(11) . ?
Si47 C49A 1.875(12) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A C50A 1.526(8) 6_565 ?
C49A C50A 1.526(8) . ?
C49A H49A 1.0000 . ?
C50A C51A 1.541(8) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.526(9) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
N1N O3N 1.268(10) . ?
N1N O2N 1.278(7) . ?
N1N O4N 1.341(16) . ?
N9N O10N 1.204(14) 6_565 ?
N9N O10N 1.204(14) . ?
N9N O11N 1.23(2) . ?
N12N O14N 1.203(9) 2_655 ?
N12N O14N 1.203(9) . ?
N12N O13N 1.311(18) . ?
N15N O16N 1.278(9) . ?
N15N O18N 1.288(9) . ?
N15N O17N 1.307(9) . ?
N15O O16O 1.277(9) . ?
N15O O17O 1.299(9) . ?
N15O O18O 1.314(9) . ?
S1S O2S 1.447(10) . ?
S1S C3S 1.89(3) . ?
S1S C3S 1.89(3) 6_565 ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
N22N O23N 1.281(9) . ?
N22N O24N 1.301(8) . ?
N22N O24N 1.301(8) 6_565 ?
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
C6A N1A C2A C3A 0.0 . . . . ?
Pd1 N1A C2A C3A 178.8(4) . . . . ?
N1A C2A C3A C4A 0.0 . . . . ?
N1A C2A C3A Si7A 180.0(5) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
Si7A C3A C4A C5A -179.9(6) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A N1A 0.0 . . . . ?
C2A N1A C6A C5A 0.0 . . . . ?
Pd1 N1A C6A C5A -178.7(5) . . . . ?
C13A N8A C9A C10A 0.0 . . . . ?
Pd1 N8A C9A C10A 176.2(4) 2_655 . . . ?
N8A C9A C10A C11A 0.0 . . . . ?
N8A C9A C10A Si7A -179.5(5) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
Si7A C10A C11A C12A 179.5(5) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A N8A 0.0 . . . . ?
C9A N8A C13A C12A 0.0 . . . . ?
Pd1 N8A C13A C12A -176.0(4) 2_655 . . . ?
C14A Si7A C15A C20A 56.5(9) . . . . ?
C10A Si7A C15A C20A 178.9(8) . . . . ?
C3A Si7A C15A C20A -64.0(9) . . . . ?
C14A Si7A C15A C16A -64.0(10) . . . . ?
C10A Si7A C15A C16A 58.3(10) . . . . ?
C3A Si7A C15A C16A 175.5(8) . . . . ?
C20A C15A C16A C17A 54.3(13) . . . . ?
Si7A C15A C16A C17A 173.9(9) . . . . ?
C15A C16A C17A C18A -55.1(15) . . . . ?
C16A C17A C18A C19A 57.4(14) . . . . ?
C17A C18A C19A C20A -60.6(14) . . . . ?
C18A C19A C20A C15A 61.9(15) . . . . ?
C16A C15A C20A C19A -57.9(14) . . . . ?
Si7A C15A C20A C19A -179.3(9) . . . . ?
C26A N21A C22A C23A 0.0 . . . . ?
Pd1 N21A C22A C23A -178.5(4) . . . . ?
N21A C22A C23A C24A 0.0 . . . . ?
N21A C22A C23A Si27 -179.1(5) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
Si27 C23A C24A C25A 179.1(5) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A N21A 0.0 . . . . ?
C22A N21A C26A C25A 0.0 . . . . ?
Pd1 N21A C26A C25A 178.5(4) . . . . ?
C22A C23A Si27 C29A -132.4(5) . . . . ?
C24A C23A Si27 C29A 48.5(6) . . . . ?
C22A C23A Si27 C28A -7.5(6) . . . . ?
C24A C23A Si27 C28A 173.4(5) . . . . ?
C22A C23A Si27 C23A 111.8(4) . . . 6_565 ?
C24A C23A Si27 C23A -67.3(6) . . . 6_565 ?
C28A Si27 C29A C30A 62.8(10) . . . . ?
C23A Si27 C29A C30A -59.1(12) 6_565 . . . ?
C23A Si27 C29A C30A -175.2(9) . . . . ?
C28A Si27 C29A C30A -62.8(10) . . . 6_565 ?
C23A Si27 C29A C30A 175.2(10) 6_565 . . 6_565 ?
C23A Si27 C29A C30A 59.1(11) . . . 6_565 ?
C30A C29A C30A C31A -58.5(17) 6_565 . . . ?
Si27 C29A C30A C31A 173.3(9) . . . . ?
C29A C30A C31A C32A 59.0(16) . . . . ?
C30A C31A C32A C31A -60(2) . . . 6_565 ?
C46A N41A C42A C43A -1.8(12) . . . . ?
Pd1 N41A C42A C43A 179.3(6) . . . . ?
N41A C42A C43A C44A -0.3(12) . . . . ?
N41A C42A C43A Si47 175.5(6) . . . . ?
C42A C43A C44A C45A 1.4(13) . . . . ?
Si47 C43A C44A C45A -174.3(7) . . . . ?
C43A C44A C45A C46A -0.4(14) . . . . ?
C42A N41A C46A C45A 2.9(13) . . . . ?
Pd1 N41A C46A C45A -178.2(7) . . . . ?
C44A C45A C46A N41A -1.8(15) . . . . ?
C42A C43A Si47 C48A 1.7(8) . . . . ?
C44A C43A Si47 C48A 177.2(7) . . . . ?
C42A C43A Si47 C49A 127.6(7) . . . . ?
C44A C43A Si47 C49A -56.9(8) . . . . ?
C42A C43A Si47 C43A -116.0(6) . . . 6_565 ?
C44A C43A Si47 C43A 59.5(9) . . . 6_565 ?
C48A Si47 C49A C50A -63.0(8) . . . 6_565 ?
C43A Si47 C49A C50A 173.8(8) . . . 6_565 ?
C43A Si47 C49A C50A 60.1(10) 6_565 . . 6_565 ?
C48A Si47 C49A C50A 63.0(8) . . . . ?
C43A Si47 C49A C50A -60.1(10) . . . . ?
C43A Si47 C49A C50A -173.8(8) 6_565 . . . ?
C50A C49A C50A C51A -55.8(15) 6_565 . . . ?
Si47 C49A C50A C51A 178.0(8) . . . . ?
C49A C50A C51A C52A 59.0(14) . . . . ?
C50A C51A C52A C51A -61.3(17) . . . 6_565 ?
