#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:03:49 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127944.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_7127944
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            'C146 H206 B8 F32 N16 O5 Pd4 S5 Si8'
_chemical_formula_weight         3770.36
_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                104.55(3)
_cell_angle_beta                 108.76(3)
_cell_angle_gamma                106.52(3)
_cell_formula_units_Z            1
_cell_length_a                   17.968(4)
_cell_length_b                   18.783(4)
_cell_length_c                   20.866(4)
_cell_measurement_reflns_used    113060
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     5920(3)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'PAL BL2D-SMDC Program'
_computing_data_reduction        HKL3000sm
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0506
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.286
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_description       block
_exptl_crystal_F_000             1938
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.879
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         29900
_refine_ls_number_restraints     1205
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0906
_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)+(0.1852P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2776
_refine_ls_wR_factor_ref         0.2966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17326
_reflns_number_total             29900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc08303h3.cif
_cod_data_source_block           BF4_exchange_sq
_cod_depositor_comments
'Adding full bibliography for 7127941--7127948.cif.'
_cod_original_cell_volume        5919(3)
_cod_database_code               7127944
_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   0.973
_shelx_estimated_absorpt_t_max   0.987
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 0.23121(2) 0.69789(2) 0.23076(2) 0.04757(13) Uani 1 1 d . . . . .
Pd2 Pd 0.73711(2) 0.85949(2) 0.65031(2) 0.05084(13) Uani 1 1 d . . . . .
N1A N 0.2101(3) 0.7373(3) 0.1473(2) 0.0523(10) Uani 1 1 d . . . . .
C2A C 0.1419(4) 0.6921(4) 0.0832(3) 0.0755(18) Uani 1 1 d . . . . .
H2A H 0.108152 0.637995 0.072954 0.091 Uiso 1 1 calc DR U . . .
C3A C 0.1215(5) 0.7285(4) 0.0300(4) 0.108(3) Uani 1 1 d . . . . .
H3A H 0.066578 0.702893 -0.010141 0.130 Uiso 1 1 calc DR U . . .
C4A C 0.1743(4) 0.7935(4) 0.0350(3) 0.087(2) Uani 1 1 d . . . . .
H4A H 0.165288 0.808467 -0.006233 0.104 Uiso 1 1 calc R U . . .
C5A C 0.2462(3) 0.8434(4) 0.1017(3) 0.0626(14) Uani 1 1 d . . . . .
C6A C 0.2602(3) 0.8115(3) 0.1560(2) 0.0503(12) Uani 1 1 d . . . . .
H6A H 0.307666 0.843773 0.201961 0.060 Uiso 1 1 calc R U . . .
Si7A Si 0.31531(10) 0.94720(11) 0.11468(8) 0.0619(4) Uani 1 1 d . . . . .
N8A N 0.2395(3) 1.0946(3) 0.2424(2) 0.0552(10) Uani 1 1 d . . . . .
C9A C 0.1851(4) 1.1101(4) 0.1946(3) 0.0695(16) Uani 1 1 d . . . . .
H9A H 0.157815 1.142620 0.210949 0.083 Uiso 1 1 calc R U . . .
C10A C 0.1662(4) 1.0806(5) 0.1211(3) 0.082(2) Uani 1 1 d . . . . .
H10A H 0.127263 1.093518 0.087720 0.099 Uiso 1 1 calc R U . . .
C11A C 0.2042(4) 1.0320(5) 0.0963(3) 0.0823(19) Uani 1 1 d . . . . .
H11A H 0.189808 1.009772 0.045612 0.099 Uiso 1 1 calc R U . . .
C12A C 0.2645(3) 1.0156(4) 0.1467(3) 0.0618(14) Uani 1 1 d . . . . .
C13A C 0.2779(3) 1.0480(3) 0.2186(3) 0.0554(12) Uani 1 1 d . . . . .
H13A H 0.316830 1.036892 0.253829 0.066 Uiso 1 1 calc R U . . .
C14A C 0.4280(4) 0.9813(4) 0.1829(3) 0.0737(17) Uani 1 1 d . . . . .
H14A H 0.452333 0.943397 0.166908 0.110 Uiso 1 1 calc R U . . .
H14B H 0.428616 0.983706 0.230558 0.110 Uiso 1 1 calc R U . . .
H14C H 0.462192 1.034614 0.187084 0.110 Uiso 1 1 calc R U . . .
C15A C 0.3113(4) 0.9448(4) 0.0235(3) 0.0714(16) Uani 1 1 d . U . . .
H15A H 0.250090 0.929101 -0.009710 0.086 Uiso 1 1 calc R U . . .
C16A C 0.3624(5) 1.0256(5) 0.0256(4) 0.092(2) Uani 1 1 d . U . . .
H16A H 0.423018 1.044275 0.060160 0.110 Uiso 1 1 calc R U . . .
H16B H 0.340047 1.065106 0.043830 0.110 Uiso 1 1 calc R U . . .
C17A C 0.3574(6) 1.0216(6) -0.0503(5) 0.112(3) Uani 1 1 d . U . . .
H17A H 0.298650 1.012754 -0.082353 0.134 Uiso 1 1 calc R U . . .
H17B H 0.397181 1.073554 -0.045530 0.134 Uiso 1 1 calc R U . . .
C18A C 0.3803(7) 0.9551(7) -0.0854(5) 0.124(3) Uani 1 1 d . U . . .
H18A H 0.442016 0.968860 -0.057771 0.148 Uiso 1 1 calc R U . . .
H18B H 0.370446 0.951267 -0.135887 0.148 Uiso 1 1 calc R U . . .
C19A C 0.3288(7) 0.8743(7) -0.0878(4) 0.120(3) Uani 1 1 d . U . . .
H19A H 0.347951 0.833573 -0.109117 0.144 Uiso 1 1 calc R U . . .
H19B H 0.267326 0.857653 -0.119130 0.144 Uiso 1 1 calc R U . . .
C20A C 0.3407(6) 0.8798(6) -0.0107(4) 0.100(2) Uani 1 1 d . U . . .
H20A H 0.401808 0.894131 0.020004 0.120 Uiso 1 1 calc R U . . .
H20B H 0.306598 0.827108 -0.012410 0.120 Uiso 1 1 calc R U . . .
N1B N 0.1198(2) 0.6988(3) 0.2344(2) 0.0589(11) Uani 1 1 d . . . . .
C2B C 0.0461(3) 0.6431(4) 0.1914(4) 0.0768(19) Uani 1 1 d . . . . .
H2B H 0.041876 0.601621 0.151607 0.092 Uiso 1 1 calc DR U . . .
C3B C -0.0284(4) 0.6399(5) 0.1998(5) 0.109(3) Uani 1 1 d . . . . .
H3B H -0.081042 0.594576 0.170461 0.130 Uiso 1 1 calc R U . . .
C4B C -0.0226(4) 0.7053(4) 0.2526(4) 0.082(2) Uani 1 1 d . . . . .
H4B H -0.072975 0.707860 0.256799 0.098 Uiso 1 1 calc R U . . .
C5B C 0.0566(3) 0.7674(3) 0.2996(3) 0.0564(12) Uani 1 1 d . . . . .
C6B C 0.1253(3) 0.7607(3) 0.2874(3) 0.0496(11) Uani 1 1 d . . . . .
H6B H 0.180236 0.802550 0.318353 0.060 Uiso 1 1 calc R U . . .
Si7B Si 0.07487(8) 0.85694(9) 0.37797(8) 0.0533(3) Uani 1 1 d . . . . .
N8B N 0.1475(2) 1.0607(3) 0.3314(2) 0.0501(10) Uani 1 1 d . . . . .
C9B C 0.0730(3) 1.0631(4) 0.2926(3) 0.0643(14) Uani 1 1 d . . . . .
H9B H 0.073545 1.105828 0.275990 0.077 Uiso 1 1 calc R U . . .
C10B C -0.0038(3) 1.0044(4) 0.2765(3) 0.0657(15) Uani 1 1 d . . . . .
H10B H -0.055865 1.006060 0.247698 0.079 Uiso 1 1 calc R U . . .
C11B C -0.0061(3) 0.9432(4) 0.3018(3) 0.0631(14) Uani 1 1 d . . . . .
H11B H -0.059574 0.903531 0.291370 0.076 Uiso 1 1 calc R U . . .
C12B C 0.0703(3) 0.9397(3) 0.3427(3) 0.0517(12) Uani 1 1 d . . . . .
C13B C 0.1451(3) 0.9989(3) 0.3555(3) 0.0510(12) Uani 1 1 d . . . . .
H13B H 0.197842 0.996931 0.382441 0.061 Uiso 1 1 calc R U . . .
C14B C 0.1857(3) 0.8915(3) 0.4506(3) 0.0551(12) Uani 1 1 d . . . . .
H14D H 0.197054 0.938555 0.491537 0.083 Uiso 1 1 calc R U . . .
H14E H 0.227541 0.905565 0.430321 0.083 Uiso 1 1 calc R U . . .
H14F H 0.190549 0.848298 0.467803 0.083 Uiso 1 1 calc R U . . .
C15B C -0.0073(3) 0.8274(3) 0.4144(3) 0.0601(13) Uani 1 1 d D . . . .
H15B H -0.065104 0.801137 0.372149 0.072 Uiso 1 1 calc R U . . .
C16B C -0.0056(4) 0.9003(3) 0.4691(3) 0.0659(15) Uani 1 1 d D . . . .
H16C H -0.019815 0.936084 0.444047 0.079 Uiso 1 1 calc R U . . .
H16D H 0.053111 0.930519 0.508692 0.079 Uiso 1 1 calc R U . . .
C17B C -0.0688(4) 0.8772(4) 0.5031(4) 0.0712(16) Uani 1 1 d D . . . .
H17C H -0.061795 0.925795 0.540841 0.085 Uiso 1 1 calc R U . . .
H17D H -0.128306 0.853158 0.464805 0.085 Uiso 1 1 calc R U . . .
C18B C -0.0523(4) 0.8181(4) 0.5369(4) 0.0750(17) Uani 1 1 d D . . . .
H18C H -0.095311 0.801509 0.556075 0.090 Uiso 1 1 calc R U . . .
H18D H 0.005029 0.844651 0.578591 0.090 Uiso 1 1 calc R U . . .
C19B C -0.0564(5) 0.7436(4) 0.4824(5) 0.090(2) Uani 1 1 d D . . . .
H19C H -0.115568 0.713298 0.443655 0.108 Uiso 1 1 calc R U . . .
H19D H -0.041514 0.708317 0.507998 0.108 Uiso 1 1 calc R U . . .
C20B C 0.0056(4) 0.7665(4) 0.4476(4) 0.0769(17) Uani 1 1 d D . . . .
H20C H 0.065246 0.788836 0.485344 0.092 Uiso 1 1 calc R U . . .
H20D H -0.002888 0.717674 0.409177 0.092 Uiso 1 1 calc R U . . .
N1C N 0.3437(2) 0.6988(2) 0.2305(2) 0.0471(9) Uani 1 1 d . . . . .
C2C C 0.3452(3) 0.6382(4) 0.1806(3) 0.0678(16) Uani 1 1 d . . . . .
H2C H 0.292455 0.595926 0.144913 0.081 Uiso 1 1 calc DR U . . .
C3C C 0.4208(4) 0.6356(4) 0.1797(3) 0.0766(19) Uani 1 1 d . . . . .
H3C H 0.420483 0.591895 0.144630 0.092 Uiso 1 1 calc R U . . .
C4C C 0.4968(3) 0.6980(4) 0.2309(3) 0.0728(17) Uani 1 1 d . . . . .
H4C H 0.549577 0.697723 0.230765 0.087 Uiso 1 1 calc R U . . .
C5C C 0.4969(3) 0.7624(3) 0.2836(3) 0.0525(12) Uani 1 1 d . . . . .
C6C C 0.4179(3) 0.7593(3) 0.2800(2) 0.0478(11) Uani 1 1 d . . . . .
H6C H 0.415964 0.802102 0.314271 0.057 Uiso 1 1 calc R U . . .
Si7C Si 0.59889(8) 0.84772(9) 0.35503(7) 0.0489(3) Uani 1 1 d . . . . .
N8C N 0.7117(2) 0.8105(3) 0.5433(2) 0.0538(10) Uani 1 1 d . . . . .
C9C C 0.7302(3) 0.7472(3) 0.5203(3) 0.0601(13) Uani 1 1 d . . . . .
H9C H 0.754843 0.725690 0.554220 0.072 Uiso 1 1 calc R U . . .
C10C C 0.7140(4) 0.7131(4) 0.4484(3) 0.0651(14) Uani 1 1 d . . . . .
H10C H 0.729328 0.669447 0.433396 0.078 Uiso 1 1 calc R U . . .
C11C C 0.6757(3) 0.7412(3) 0.3977(3) 0.0584(13) Uani 1 1 d . . . . .
H11C H 0.663643 0.716452 0.347760 0.070 Uiso 1 1 calc R U . . .
C12C C 0.6548(3) 0.8068(3) 0.4205(3) 0.0486(11) Uani 1 1 d . . . . .
C13C C 0.6741(3) 0.8392(3) 0.4946(3) 0.0503(11) Uani 1 1 d . . . . .
H13C H 0.660255 0.883386 0.511499 0.060 Uiso 1 1 calc R U . . .
C14C C 0.5724(3) 0.9259(3) 0.4056(3) 0.0594(13) Uani 1 1 d . . . . .
H14G H 0.624933 0.974040 0.437578 0.089 Uiso 1 1 calc R U . . .
H14H H 0.545526 0.905796 0.435118 0.089 Uiso 1 1 calc R U . . .
H14I H 0.532627 0.939242 0.370713 0.089 Uiso 1 1 calc R U . . .
C15C C 0.6666(3) 0.8834(4) 0.3087(3) 0.0657(15) Uani 1 1 d D U . . .
H15C H 0.674539 0.835025 0.283836 0.079 Uiso 1 1 calc R U . . .
C16C C 0.6174(6) 0.9040(8) 0.2466(5) 0.138(4) Uani 1 1 d D U . . .
H16E H 0.606587 0.951771 0.266590 0.165 Uiso 1 1 calc R U . . .
H16F H 0.561561 0.858681 0.213911 0.165 Uiso 1 1 calc R U . . .
C17C C 0.6712(9) 0.9211(9) 0.2037(7) 0.190(6) Uani 1 1 d D U . . .
H17E H 0.639907 0.932186 0.161391 0.228 Uiso 1 1 calc R U . . .
H17F H 0.685364 0.874906 0.185913 0.228 Uiso 1 1 calc R U . . .
C18C C 0.7530(8) 0.9954(8) 0.2590(7) 0.185(6) Uani 1 1 d D U . . .
H18E H 0.737842 1.037671 0.284007 0.222 Uiso 1 1 calc R U . . .
H18F H 0.786294 1.017285 0.233679 0.222 Uiso 1 1 calc R U . . .
C19C C 0.8078(5) 0.9677(5) 0.3169(4) 0.097(2) Uani 1 1 d D U . . .
H19E H 0.817983 0.921717 0.291661 0.116 Uiso 1 1 calc R U . . .
H19F H 0.863836 1.012196 0.350956 0.116 Uiso 1 1 calc R U . . .
C20C C 0.7549(4) 0.9436(4) 0.3579(3) 0.0805(19) Uani 1 1 d D U . . .
H20E H 0.784041 0.921482 0.391769 0.097 Uiso 1 1 calc R U . . .
H20F H 0.751848 0.992031 0.387676 0.097 Uiso 1 1 calc R U . . .
N1D N 0.2501(2) 0.6586(3) 0.3155(2) 0.0502(9) Uani 1 1 d . . . . .
C2D C 0.2109(5) 0.5817(4) 0.3005(3) 0.083(2) Uani 1 1 d . . . . .
H2D H 0.179660 0.545304 0.250993 0.100 Uiso 1 1 calc R U . . .
C3D C 0.2149(7) 0.5531(4) 0.3563(4) 0.123(4) Uani 1 1 d . . . . .
H3D H 0.186335 0.497766 0.345767 0.148 Uiso 1 1 calc R U . . .
C4D C 0.2624(5) 0.6087(4) 0.4287(4) 0.099(3) Uani 1 1 d . . . . .
H4D H 0.263205 0.591118 0.467754 0.119 Uiso 1 1 calc R U . . .
C5D C 0.3064(3) 0.6859(3) 0.4437(3) 0.0564(13) Uani 1 1 d . . . . .
C6D C 0.2967(3) 0.7116(3) 0.3855(2) 0.0468(11) Uani 1 1 d . . . . .
H6D H 0.323093 0.767038 0.395125 0.056 Uiso 1 1 calc R U . . .
Si7D Si 0.37054(9) 0.76139(9) 0.54184(8) 0.0522(3) Uani 1 1 d . . . . .
N8D N 0.6204(3) 0.7806(3) 0.6297(2) 0.0524(10) Uani 1 1 d . . . . .
C9D C 0.6131(4) 0.7158(4) 0.6459(4) 0.0740(17) Uani 1 1 d . . . . .
H9D H 0.663548 0.707268 0.667149 0.089 Uiso 1 1 calc R U . . .
C10D C 0.5364(5) 0.6609(5) 0.6332(5) 0.090(2) Uani 1 1 d . . . . .
H10D H 0.533633 0.615245 0.645768 0.108 Uiso 1 1 calc R U . . .
C11D C 0.4622(4) 0.6726(4) 0.6017(4) 0.0800(19) Uani 1 1 d . . . . .
H11D H 0.408206 0.635384 0.593315 0.096 Uiso 1 1 calc R U . . .
C12D C 0.4675(3) 0.7401(3) 0.5824(3) 0.0567(12) Uani 1 1 d . . . . .
C13D C 0.5507(3) 0.7938(3) 0.6002(3) 0.0505(11) Uani 1 1 d . . . . .
H13D H 0.557258 0.841579 0.590624 0.061 Uiso 1 1 calc R U . . .
C14D C 0.4046(3) 0.8648(3) 0.5433(3) 0.0646(14) Uani 1 1 d . . . . .
H14J H 0.445741 0.902482 0.592889 0.097 Uiso 1 1 calc R U . . .
H14K H 0.354502 0.878231 0.528155 0.097 Uiso 1 1 calc R U . . .
H14L H 0.431665 0.868447 0.509581 0.097 Uiso 1 1 calc R U . . .
C15D C 0.3050(4) 0.7406(4) 0.5939(3) 0.0723(16) Uani 1 1 d D U . . .
H15D H 0.293871 0.684288 0.590675 0.087 Uiso 1 1 calc R U . . .
C16D C 0.2172(5) 0.7445(6) 0.5634(4) 0.095(2) Uani 1 1 d D U . . .
H16G H 0.185491 0.708668 0.511144 0.114 Uiso 1 1 calc R U . . .
H16H H 0.225216 0.799842 0.566750 0.114 Uiso 1 1 calc R U . . .
C17D C 0.1630(6) 0.7191(7) 0.6054(5) 0.122(3) Uani 1 1 d D U . . .
H17G H 0.107347 0.723577 0.585432 0.147 Uiso 1 1 calc R U . . .
H17H H 0.152055 0.662891 0.600825 0.147 Uiso 1 1 calc R U . . .
C18D C 0.2163(8) 0.7767(9) 0.6863(7) 0.176(4) Uani 1 1 d D U . . .
H18G H 0.182701 0.765446 0.714704 0.212 Uiso 1 1 calc R U . . .
H18H H 0.228937 0.832753 0.689797 0.212 Uiso 1 1 calc R U . . .
C19D C 0.3045(7) 0.7660(8) 0.7201(6) 0.150(4) Uani 1 1 d D U . . .
H19G H 0.336973 0.799814 0.772825 0.180 Uiso 1 1 calc R U . . .
H19H H 0.293498 0.709307 0.713521 0.180 Uiso 1 1 calc R U . . .
C20D C 0.3549(6) 0.7940(7) 0.6752(4) 0.130(3) Uani 1 1 d D U . . .
H20G H 0.364021 0.850326 0.681646 0.156 Uiso 1 1 calc R U . . .
H20H H 0.411820 0.791442 0.694005 0.156 Uiso 1 1 calc R U . . .
B1E B 0.3462(3) 0.9513(3) 0.3581(3) 0.0464(11) Uani 1 1 d D U . . .
F2E F 0.3461(2) 0.8866(2) 0.3745(2) 0.0813(10) Uani 1 1 d D U . . .
F3E F 0.2598(2) 0.9247(2) 0.3016(2) 0.0868(11) Uani 1 1 d D U . . .
F4E F 0.3996(2) 0.9694(2) 0.32499(18) 0.0767(10) Uani 1 1 d D U . . .
F5E F 0.3539(2) 1.0147(2) 0.4084(2) 0.0849(11) Uani 1 1 d D U . . .
B6E B 1.0824(11) 0.9317(11) 0.8856(9) 0.129(4) Uani 0.555(7) 1 d D U P A 1
F7E F 1.1459(8) 1.0097(8) 0.9252(7) 0.159(4) Uani 0.555(7) 1 d D U P A 1
F8E F 1.0979(7) 0.8840(8) 0.9238(6) 0.135(3) Uani 0.555(7) 1 d D U P A 1
F9E F 1.0912(6) 0.9068(6) 0.8212(5) 0.120(3) Uani 0.555(7) 1 d D U P A 1
F10E F 1.0062(7) 0.9367(9) 0.8730(7) 0.156(3) Uani 0.555(7) 1 d D U P A 1
B6F B 1.0679(11) 0.8899(11) 0.8844(11) 0.127(4) Uani 0.445(7) 1 d D U P A 2
F7F F 1.0966(6) 0.8285(8) 0.8813(7) 0.114(3) Uani 0.445(7) 1 d D U P A 2
F8F F 0.9853(7) 0.8588(8) 0.8311(6) 0.122(3) Uani 0.445(7) 1 d D U P A 2
F9F F 1.0557(10) 0.9061(11) 0.9499(7) 0.167(4) Uani 0.445(7) 1 d D U P A 2
F10F F 1.1284(11) 0.9601(10) 0.9006(11) 0.168(4) Uani 0.445(7) 1 d D U P A 2
B11E B 0.2404(10) 0.2908(11) 0.7576(11) 0.224(5) Uani 1 1 d D U . . .
F12E F 0.2155(9) 0.3050(10) 0.6917(8) 0.334(6) Uani 1 1 d D U . . .
F13E F 0.3281(5) 0.3135(6) 0.7814(5) 0.238(4) Uani 1 1 d D U . . .
F14E F 0.2357(8) 0.3635(8) 0.7976(8) 0.300(5) Uani 1 1 d D U . . .
F15E F 0.1893(5) 0.2296(6) 0.7670(6) 0.221(3) Uani 1 1 d D U . . .
B16E B 0.7129(15) 0.4902(13) 0.3994(13) 0.198(5) Uani 0.518(7) 1 d D U P B 1
F17E F 0.7633(13) 0.4571(11) 0.4363(12) 0.196(5) Uani 0.518(7) 1 d D U P B 1
F18E F 0.7653(10) 0.5601(9) 0.3992(9) 0.162(4) Uani 0.518(7) 1 d D U P B 1
F19E F 0.6700(14) 0.4345(11) 0.3271(10) 0.262(7) Uani 0.518(7) 1 d D U P B 1
F20E F 0.6631(11) 0.5089(11) 0.4318(11) 0.219(5) Uani 0.518(7) 1 d D U P B 1
B16F B 0.8014(14) 0.5330(13) 0.4791(12) 0.186(5) Uani 0.482(7) 1 d D U P B 2
F17F F 0.7932(11) 0.6000(10) 0.5153(9) 0.192(5) Uani 0.482(7) 1 d D U P B 2
F18F F 0.8675(11) 0.5214(11) 0.5269(11) 0.217(6) Uani 0.482(7) 1 d D U P B 2
F19F F 0.8177(14) 0.5566(12) 0.4250(10) 0.215(5) Uani 0.482(7) 1 d D U P B 2
F20F F 0.7299(11) 0.4658(10) 0.4443(10) 0.172(5) Uani 0.482(7) 1 d D U P B 2
S1H S 0.8736(4) 0.6900(4) 0.6779(3) 0.0763(15) Uani 0.458(12) 1 d D U P C 1
O2H O 0.8335(11) 0.7502(9) 0.6713(10) 0.072(4) Uani 0.458(12) 1 d D U P C 1
C3H C 0.8286(10) 0.6185(9) 0.5937(7) 0.100(5) Uani 0.458(12) 1 d D U P C 1
H3H1 H 0.852398 0.577669 0.594794 0.149 Uiso 0.458(12) 1 calc R U P C 1
H3H2 H 0.766495 0.593601 0.577613 0.149 Uiso 0.458(12) 1 calc R U P C 1
H3H3 H 0.840734 0.642553 0.559684 0.149 Uiso 0.458(12) 1 calc R U P C 1
C4H C 0.9714(8) 0.7324(11) 0.6850(10) 0.086(4) Uani 0.458(12) 1 d D U P C 1
H4H1 H 1.000445 0.695826 0.689449 0.129 Uiso 0.458(12) 1 calc R U P C 1
H4H2 H 0.968292 0.744402 0.641337 0.129 Uiso 0.458(12) 1 calc R U P C 1
H4H3 H 1.003420 0.782311 0.728380 0.129 Uiso 0.458(12) 1 calc R U P C 1
S1G S 0.8497(4) 0.6845(4) 0.6975(4) 0.0988(18) Uani 0.542(12) 1 d D U P C 2
O2G O 0.8166(10) 0.7485(8) 0.6855(10) 0.082(4) Uani 0.542(12) 1 d D U P C 2
C3G C 0.8918(13) 0.7092(13) 0.7864(8) 0.153(6) Uani 0.542(12) 1 d D U P C 2
H3G1 H 0.946375 0.702855 0.801878 0.229 Uiso 0.542(12) 1 calc R U P C 2
H3G2 H 0.852430 0.674290 0.799640 0.229 Uiso 0.542(12) 1 calc R U P C 2
H3G3 H 0.901855 0.765132 0.810737 0.229 Uiso 0.542(12) 1 calc R U P C 2
C4G C 0.9350(11) 0.7030(11) 0.6800(10) 0.110(4) Uani 0.542(12) 1 d D U P C 2
H4G1 H 0.927657 0.726015 0.642292 0.166 Uiso 0.542(12) 1 calc R U P C 2
H4G2 H 0.942179 0.652867 0.662611 0.166 Uiso 0.542(12) 1 calc R U P C 2
H4G3 H 0.985895 0.740960 0.724659 0.166 Uiso 0.542(12) 1 calc R U P C 2
S5H S 0.0293(3) 0.1765(3) -0.1024(3) 0.1062(13) Uani 0.5 1 d D U P . .
O6H O -0.0677(5) 0.1250(5) -0.1551(5) 0.089(3) Uani 0.5 1 d D U P . .
C7H C 0.0417(14) 0.1444(12) -0.0345(9) 0.153(7) Uani 0.5 1 d D U P . .
H7H1 H 0.101188 0.173043 0.002462 0.229 Uiso 0.5 1 calc R U P . .
H7H2 H 0.003226 0.154504 -0.012439 0.229 Uiso 0.5 1 calc R U P . .
H7H3 H 0.028056 0.086785 -0.053112 0.229 Uiso 0.5 1 calc R U P . .
C8H C 0.0377(10) 0.2669(7) -0.0723(8) 0.099(4) Uani 0.5 1 d D U P . .
H8H1 H 0.097470 0.302064 -0.038777 0.148 Uiso 0.5 1 calc R U P . .
H8H2 H 0.019426 0.283883 -0.113348 0.148 Uiso 0.5 1 calc R U P . .
H8H3 H 0.001279 0.270052 -0.046269 0.148 Uiso 0.5 1 calc R U P . .
S9H S 0.0913(6) 0.4489(5) 0.0741(5) 0.134(3) Uani 0.516(11) 1 d D U P D 1
O10H O 0.1492(8) 0.5348(9) 0.1202(8) 0.090(4) Uani 0.516(11) 1 d D U P D 1
C11H C -0.0078(8) 0.4620(4) 0.0704(6) 0.180(7) Uani 0.516(11) 1 d D U P D 1
H11E H -0.056984 0.410390 0.041309 0.269 Uiso 0.516(11) 1 calc R U P D 1
H11F H -0.003776 0.481572 0.120085 0.269 Uiso 0.516(11) 1 calc DR U P D 1
H11G H -0.015219 0.500859 0.047876 0.269 Uiso 0.516(11) 1 calc R U P D 1
C12H C 0.0809(16) 0.4448(14) -0.0101(7) 0.170(6) Uani 0.516(11) 1 d D U P D 1
H12A H 0.043474 0.390188 -0.045754 0.255 Uiso 0.516(11) 1 calc R U P D 1
H12B H 0.055696 0.482136 -0.022599 0.255 Uiso 0.516(11) 1 calc R U P D 1
H12C H 0.137352 0.459749 -0.010891 0.255 Uiso 0.516(11) 1 calc R U P D 1
S9G S 0.0996(8) 0.4621(7) 0.0538(6) 0.146(3) Uani 0.484(11) 1 d D U P D 2
O10G O 0.1295(9) 0.5271(8) 0.1226(8) 0.080(4) Uani 0.484(11) 1 d D U P D 2
C11G C 0.0977(8) 0.3805(7) 0.0678(9) 0.151(5) Uani 0.484(11) 1 d D U P D 2
H11H H 0.077345 0.336632 0.021072 0.227 Uiso 0.484(11) 1 calc R U P D 2
H11I H 0.155565 0.388875 0.099903 0.227 Uiso 0.484(11) 1 calc R U P D 2
H11J H 0.059031 0.366830 0.091049 0.227 Uiso 0.484(11) 1 calc R U P D 2
C12G C 0.1673(12) 0.4834(9) 0.0189(8) 0.140(6) Uani 0.484(11) 1 d D U P D 2
H12D H 0.147810 0.439847 -0.027906 0.210 Uiso 0.484(11) 1 calc R U P D 2
H12E H 0.171515 0.533385 0.010862 0.210 Uiso 0.484(11) 1 calc R U P D 2
H12F H 0.223646 0.489988 0.052433 0.210 Uiso 0.484(11) 1 calc DR 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 0.0030 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'
B B 0.0015 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1207 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0806 0.0690 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0140 0.9845 '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
N1C Pd1 N1A 90.38(17) . . ?
N1C Pd1 N1B 178.25(16) . . ?
N1A Pd1 N1B 90.81(19) . . ?
N1C Pd1 N1D 91.01(16) . . ?
N1A Pd1 N1D 178.58(16) . . ?
N1B Pd1 N1D 87.80(18) . . ?
N8D Pd2 N8C 89.42(18) . . ?
N8D Pd2 N8B 178.38(16) . 2_676 ?
N8C Pd2 N8B 89.52(17) . 2_676 ?
N8D Pd2 N8A 89.13(18) . 2_676 ?
N8C Pd2 N8A 178.27(18) . 2_676 ?
N8B Pd2 N8A 91.95(17) 2_676 2_676 ?
C2A N1A C6A 118.3(5) . . ?
C2A N1A Pd1 120.0(4) . . ?
C6A N1A Pd1 121.5(3) . . ?
N1A C2A C3A 117.6(6) . . ?
N1A C2A H2A 121.2 . . ?
C3A C2A H2A 121.2 . . ?
C4A C3A C2A 122.5(6) . . ?
C4A C3A H3A 118.8 . . ?
C2A C3A H3A 118.8 . . ?
C3A C4A C5A 120.0(6) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 115.7(6) . . ?
C6A C5A Si7A 123.8(4) . . ?
C4A C5A Si7A 120.5(5) . . ?
N1A C6A C5A 124.1(4) . . ?
N1A C6A H6A 117.9 . . ?
C5A C6A H6A 117.9 . . ?
C14A Si7A C15A 111.0(3) . . ?
C14A Si7A C5A 111.9(3) . . ?
C15A Si7A C5A 107.6(3) . . ?
C14A Si7A C12A 110.5(3) . . ?
C15A Si7A C12A 109.4(3) . . ?
C5A Si7A C12A 106.4(3) . . ?
C9A N8A C13A 118.7(5) . . ?
C9A N8A Pd2 119.1(4) . 2_676 ?
C13A N8A Pd2 122.2(3) . 2_676 ?
N8A C9A C10A 121.9(6) . . ?
N8A C9A H9A 119.1 . . ?
C10A C9A H9A 119.1 . . ?
C9A C10A C11A 119.7(5) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A C12A 119.8(6) . . ?
C10A C11A H11A 120.1 . . ?
C12A C11A H11A 120.1 . . ?
C13A C12A C11A 115.4(6) . . ?
C13A C12A Si7A 123.5(4) . . ?
C11A C12A Si7A 120.9(5) . . ?
N8A C13A C12A 124.5(5) . . ?
N8A C13A H13A 117.7 . . ?
C12A C13A H13A 117.7 . . ?
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 . . ?
C16A C15A C20A 110.2(6) . . ?
C16A C15A Si7A 113.2(5) . . ?
C20A C15A Si7A 111.5(5) . . ?
C16A C15A H15A 107.2 . . ?
C20A C15A H15A 107.2 . . ?
Si7A C15A H15A 107.2 . . ?
C15A C16A C17A 111.8(7) . . ?
C15A C16A H16A 109.3 . . ?
C17A C16A H16A 109.3 . . ?
C15A C16A H16B 109.3 . . ?
C17A C16A H16B 109.3 . . ?
H16A C16A H16B 107.9 . . ?
C18A C17A C16A 112.0(8) . . ?
C18A C17A H17A 109.2 . . ?
C16A C17A H17A 109.2 . . ?
C18A C17A H17B 109.2 . . ?
C16A C17A H17B 109.2 . . ?
H17A C17A H17B 107.9 . . ?
C17A C18A C19A 112.9(8) . . ?
C17A C18A H18A 109.0 . . ?
C19A C18A H18A 109.0 . . ?
C17A C18A H18B 109.0 . . ?
C19A C18A H18B 109.0 . . ?
H18A C18A H18B 107.8 . . ?
C18A C19A C20A 109.8(8) . . ?
C18A C19A H19A 109.7 . . ?
C20A C19A H19A 109.7 . . ?
C18A C19A H19B 109.7 . . ?
C20A C19A H19B 109.7 . . ?
H19A C19A H19B 108.2 . . ?
C19A C20A C15A 109.9(7) . . ?
C19A C20A H20A 109.7 . . ?
C15A C20A H20A 109.7 . . ?
C19A C20A H20B 109.7 . . ?
C15A C20A H20B 109.7 . . ?
H20A C20A H20B 108.2 . . ?
C2B N1B C6B 118.6(4) . . ?
C2B N1B Pd1 124.1(4) . . ?
C6B N1B Pd1 117.3(3) . . ?
N1B C2B C3B 123.4(6) . . ?
N1B C2B H2B 118.3 . . ?
C3B C2B H2B 118.3 . . ?
C4B C3B C2B 117.3(5) . . ?
C4B C3B H3B 121.3 . . ?
C2B C3B H3B 121.3 . . ?
C3B C4B C5B 120.2(5) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C6B C5B C4B 116.0(5) . . ?
C6B C5B Si7B 119.2(4) . . ?
C4B C5B Si7B 124.8(4) . . ?
N1B C6B C5B 124.1(5) . . ?
N1B C6B H6B 118.0 . . ?
C5B C6B H6B 118.0 . . ?
C14B Si7B C15B 110.7(3) . . ?
C14B Si7B C5B 108.0(2) . . ?
C15B Si7B C5B 109.5(2) . . ?
C14B Si7B C12B 108.0(2) . . ?
C15B Si7B C12B 113.0(2) . . ?
C5B Si7B C12B 107.5(2) . . ?
C9B N8B C13B 118.6(5) . . ?
C9B N8B Pd2 122.5(4) . 2_676 ?
C13B N8B Pd2 118.8(3) . 2_676 ?
N8B C9B C10B 120.7(6) . . ?
N8B C9B H9B 119.6 . . ?
C10B C9B H9B 119.6 . . ?
C9B C10B C11B 120.7(5) . . ?
C9B C10B H10B 119.7 . . ?
C11B C10B H10B 119.7 . . ?
C10B C11B C12B 119.7(5) . . ?
C10B C11B H11B 120.2 . . ?
C12B C11B H11B 120.2 . . ?
C13B C12B C11B 117.1(5) . . ?
C13B C12B Si7B 119.5(4) . . ?
C11B C12B Si7B 123.4(4) . . ?
N8B C13B C12B 123.2(4) . . ?
N8B C13B H13B 118.4 . . ?
C12B C13B H13B 118.4 . . ?
Si7B C14B H14D 109.5 . . ?
Si7B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
Si7B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C20B C15B C16B 111.4(5) . . ?
C20B C15B Si7B 109.9(4) . . ?
C16B C15B Si7B 111.9(4) . . ?
C20B C15B H15B 107.8 . . ?
C16B C15B H15B 107.8 . . ?
Si7B C15B H15B 107.8 . . ?
C15B C16B C17B 112.9(5) . . ?
C15B C16B H16C 109.0 . . ?
C17B C16B H16C 109.0 . . ?
C15B C16B H16D 109.0 . . ?
C17B C16B H16D 109.0 . . ?
H16C C16B H16D 107.8 . . ?
C18B C17B C16B 109.9(5) . . ?
C18B C17B H17C 109.7 . . ?
C16B C17B H17C 109.7 . . ?
C18B C17B H17D 109.7 . . ?
C16B C17B H17D 109.7 . . ?
H17C C17B H17D 108.2 . . ?
C17B C18B C19B 112.5(6) . . ?
C17B C18B H18C 109.1 . . ?
C19B C18B H18C 109.1 . . ?
C17B C18B H18D 109.1 . . ?
C19B C18B H18D 109.1 . . ?
H18C C18B H18D 107.8 . . ?
C18B C19B C20B 111.2(5) . . ?
C18B C19B H19C 109.4 . . ?
C20B C19B H19C 109.4 . . ?
C18B C19B H19D 109.4 . . ?
C20B C19B H19D 109.4 . . ?
H19C C19B H19D 108.0 . . ?
C15B C20B C19B 112.4(5) . . ?
C15B C20B H20C 109.1 . . ?
C19B C20B H20C 109.1 . . ?
C15B C20B H20D 109.1 . . ?
C19B C20B H20D 109.1 . . ?
H20C C20B H20D 107.9 . . ?
C6C N1C C2C 119.1(4) . . ?
C6C N1C Pd1 120.6(3) . . ?
C2C N1C Pd1 120.3(3) . . ?
N1C C2C C3C 122.1(5) . . ?
N1C C2C H2C 119.0 . . ?
C3C C2C H2C 119.0 . . ?
C2C C3C C4C 118.5(5) . . ?
C2C C3C H3C 120.8 . . ?
C4C C3C H3C 120.8 . . ?
C3C C4C C5C 120.5(5) . . ?
C3C C4C H4C 119.7 . . ?
C5C C4C H4C 119.7 . . ?
C6C C5C C4C 116.6(5) . . ?
C6C C5C Si7C 121.5(4) . . ?
C4C C5C Si7C 121.9(4) . . ?
N1C C6C C5C 123.3(5) . . ?
N1C C6C H6C 118.4 . . ?
C5C C6C H6C 118.4 . . ?
C14C Si7C C15C 114.1(3) . . ?
C14C Si7C C5C 109.1(2) . . ?
C15C Si7C C5C 108.1(2) . . ?
C14C Si7C C12C 108.7(2) . . ?
C15C Si7C C12C 109.6(2) . . ?
C5C Si7C C12C 107.1(2) . . ?
C9C N8C C13C 119.5(5) . . ?
C9C N8C Pd2 119.5(4) . . ?
C13C N8C Pd2 121.0(4) . . ?
N8C C9C C10C 120.7(5) . . ?
N8C C9C H9C 119.7 . . ?
C10C C9C H9C 119.7 . . ?
C9C C10C C11C 121.0(5) . . ?
C9C C10C H10C 119.5 . . ?
C11C C10C H10C 119.5 . . ?
C10C C11C C12C 119.3(5) . . ?
C10C C11C H11C 120.4 . . ?
C12C C11C H11C 120.4 . . ?
C13C C12C C11C 116.7(5) . . ?
C13C C12C Si7C 120.5(4) . . ?
C11C C12C Si7C 122.7(4) . . ?
N8C C13C C12C 122.8(5) . . ?
N8C C13C H13C 118.6 . . ?
C12C C13C H13C 118.6 . . ?
Si7C C14C H14G 109.5 . . ?
Si7C C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
Si7C C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C20C C15C C16C 115.2(6) . . ?
C20C C15C Si7C 115.6(4) . . ?
C16C C15C Si7C 110.9(5) . . ?
C20C C15C H15C 104.5 . . ?
C16C C15C H15C 104.5 . . ?
Si7C C15C H15C 104.5 . . ?
C15C C16C C17C 108.6(8) . . ?
C15C C16C H16E 110.0 . . ?
C17C C16C H16E 110.0 . . ?
C15C C16C H16F 110.0 . . ?
C17C C16C H16F 110.0 . . ?
H16E C16C H16F 108.4 . . ?
C16C C17C C18C 104.7(10) . . ?
C16C C17C H17E 110.8 . . ?
C18C C17C H17E 110.8 . . ?
C16C C17C H17F 110.8 . . ?
C18C C17C H17F 110.8 . . ?
H17E C17C H17F 108.9 . . ?
C17C C18C C19C 107.3(9) . . ?
C17C C18C H18E 110.3 . . ?
C19C C18C H18E 110.3 . . ?
C17C C18C H18F 110.3 . . ?
C19C C18C H18F 110.3 . . ?
H18E C18C H18F 108.5 . . ?
C20C C19C C18C 105.9(7) . . ?
C20C C19C H19E 110.6 . . ?
C18C C19C H19E 110.6 . . ?
C20C C19C H19F 110.6 . . ?
C18C C19C H19F 110.6 . . ?
H19E C19C H19F 108.7 . . ?
C15C C20C C19C 112.9(5) . . ?
C15C C20C H20E 109.0 . . ?
C19C C20C H20E 109.0 . . ?
C15C C20C H20F 109.0 . . ?
C19C C20C H20F 109.0 . . ?
H20E C20C H20F 107.8 . . ?
C2D N1D C6D 121.0(5) . . ?
C2D N1D Pd1 118.4(4) . . ?
C6D N1D Pd1 120.4(4) . . ?
N1D C2D C3D 120.7(6) . . ?
N1D C2D H2D 119.7 . . ?
C3D C2D H2D 119.7 . . ?
C2D C3D C4D 118.0(6) . . ?
C2D C3D H3D 121.0 . . ?
C4D C3D H3D 121.0 . . ?
C5D C4D C3D 121.1(6) . . ?
C5D C4D H4D 119.5 . . ?
C3D C4D H4D 119.5 . . ?
C4D C5D C6D 118.1(5) . . ?
C4D C5D Si7D 121.2(5) . . ?
C6D C5D Si7D 120.4(4) . . ?
N1D C6D C5D 120.9(5) . . ?
N1D C6D H6D 119.6 . . ?
C5D C6D H6D 119.6 . . ?
C14D Si7D C15D 114.9(3) . . ?
C14D Si7D C12D 109.7(3) . . ?
C15D Si7D C12D 106.7(3) . . ?
C14D Si7D C5D 110.1(3) . . ?
C15D Si7D C5D 108.1(3) . . ?
C12D Si7D C5D 107.0(3) . . ?
C9D N8D C13D 119.6(5) . . ?
C9D N8D Pd2 120.3(4) . . ?
C13D N8D Pd2 120.1(4) . . ?
N8D C9D C10D 122.7(6) . . ?
N8D C9D H9D 118.6 . . ?
C10D C9D H9D 118.6 . . ?
C9D C10D C11D 119.1(7) . . ?
C9D C10D H10D 120.5 . . ?
C11D C10D H10D 120.5 . . ?
C10D C11D C12D 119.6(6) . . ?
C10D C11D H11D 120.2 . . ?
C12D C11D H11D 120.2 . . ?
C11D C12D C13D 116.0(5) . . ?
C11D C12D Si7D 122.2(4) . . ?
C13D C12D Si7D 121.7(4) . . ?
N8D C13D C12D 122.9(5) . . ?
N8D C13D H13D 118.6 . . ?
C12D C13D H13D 118.6 . . ?
Si7D C14D H14J 109.5 . . ?
Si7D C14D H14K 109.5 . . ?
H14J C14D H14K 109.5 . . ?
Si7D C14D H14L 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C16D C15D C20D 110.4(6) . . ?
C16D C15D Si7D 115.2(4) . . ?
C20D C15D Si7D 111.6(5) . . ?
C16D C15D H15D 106.3 . . ?
C20D C15D H15D 106.3 . . ?
Si7D C15D H15D 106.3 . . ?
C15D C16D C17D 112.2(6) . . ?
C15D C16D H16G 109.2 . . ?
C17D C16D H16G 109.2 . . ?
C15D C16D H16H 109.2 . . ?
C17D C16D H16H 109.2 . . ?
H16G C16D H16H 107.9 . . ?
C18D C17D C16D 106.5(8) . . ?
C18D C17D H17G 110.4 . . ?
C16D C17D H17G 110.4 . . ?
C18D C17D H17H 110.4 . . ?
C16D C17D H17H 110.4 . . ?
H17G C17D H17H 108.6 . . ?
C17D C18D C19D 110.5(9) . . ?
C17D C18D H18G 109.5 . . ?
C19D C18D H18G 109.6 . . ?
C17D C18D H18H 109.6 . . ?
C19D C18D H18H 109.5 . . ?
H18G C18D H18H 108.1 . . ?
C20D C19D C18D 104.0(9) . . ?
C20D C19D H19G 110.9 . . ?
C18D C19D H19G 110.9 . . ?
C20D C19D H19H 110.9 . . ?
C18D C19D H19H 110.9 . . ?
H19G C19D H19H 109.0 . . ?
C15D C20D C19D 110.7(8) . . ?
C15D C20D H20G 109.5 . . ?
C19D C20D H20G 109.5 . . ?
C15D C20D H20H 109.5 . . ?
C19D C20D H20H 109.5 . . ?
H20G C20D H20H 108.1 . . ?
F5E B1E F2E 118.3(5) . . ?
F5E B1E F4E 113.1(5) . . ?
F2E B1E F4E 111.2(4) . . ?
F5E B1E F3E 103.3(4) . . ?
F2E B1E F3E 104.1(4) . . ?
F4E B1E F3E 105.3(4) . . ?
F10E B6E F8E 113.6(14) . . ?
F10E B6E F9E 111.1(13) . . ?
F8E B6E F9E 110.3(13) . . ?
F10E B6E F7E 107.5(14) . . ?
F8E B6E F7E 109.3(13) . . ?
F9E B6E F7E 104.5(13) . . ?
F10F B6F F8F 125.3(16) . . ?
F10F B6F F7F 113.5(15) . . ?
F8F B6F F7F 108.3(12) . . ?
F10F B6F F9F 99.7(15) . . ?
F8F B6F F9F 102.4(14) . . ?
F7F B6F F9F 104.6(15) . . ?
F15E B11E F13E 123.8(14) . . ?
F15E B11E F12E 122.3(15) . . ?
F13E B11E F12E 103.5(13) . . ?
F15E B11E F14E 106.9(13) . . ?
F13E B11E F14E 101.7(12) . . ?
F12E B11E F14E 91.8(13) . . ?
F20E B16E F17E 111.8(18) . . ?
F20E B16E F18E 107.9(16) . . ?
F17E B16E F18E 109.0(17) . . ?
F20E B16E F19E 116(2) . . ?
F17E B16E F19E 104.3(17) . . ?
F18E B16E F19E 107.1(17) . . ?
F20F B16F F17F 115.8(19) . . ?
F20F B16F F19F 106.3(16) . . ?
F17F B16F F19F 98.3(16) . . ?
F20F B16F F18F 110.7(17) . . ?
F17F B16F F18F 109.7(17) . . ?
F19F B16F F18F 115.6(19) . . ?
O2H S1H C4H 106.0(7) . . ?
O2H S1H C3H 106.0(8) . . ?
C4H S1H C3H 99.6(8) . . ?
S1H C3H H3H1 109.5 . . ?
S1H C3H H3H2 109.5 . . ?
H3H1 C3H H3H2 109.5 . . ?
S1H C3H H3H3 109.5 . . ?
H3H1 C3H H3H3 109.5 . . ?
H3H2 C3H H3H3 109.5 . . ?
S1H C4H H4H1 109.5 . . ?
S1H C4H H4H2 109.5 . . ?
H4H1 C4H H4H2 109.5 . . ?
S1H C4H H4H3 109.5 . . ?
H4H1 C4H H4H3 109.5 . . ?
H4H2 C4H H4H3 109.5 . . ?
O2G S1G C3G 105.1(9) . . ?
O2G S1G C4G 105.8(7) . . ?
C3G S1G C4G 102.3(9) . . ?
S1G C3G H3G1 109.5 . . ?
S1G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
S1G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
S1G C4G H4G1 109.5 . . ?
S1G C4G H4G2 109.5 . . ?
H4G1 C4G H4G2 109.5 . . ?
S1G C4G H4G3 109.5 . . ?
H4G1 C4G H4G3 109.5 . . ?
H4G2 C4G H4G3 109.5 . . ?
O6H S5H C8H 105.8(7) . . ?
O6H S5H C7H 102.3(8) . . ?
C8H S5H C7H 107.7(9) . . ?
S5H C7H H7H1 109.5 . . ?
S5H C7H H7H2 109.5 . . ?
H7H1 C7H H7H2 109.5 . . ?
S5H C7H H7H3 109.5 . . ?
H7H1 C7H H7H3 109.5 . . ?
H7H2 C7H H7H3 109.5 . . ?
S5H C8H H8H1 109.5 . . ?
S5H C8H H8H2 109.5 . . ?
H8H1 C8H H8H2 109.5 . . ?
S5H C8H H8H3 109.5 . . ?
H8H1 C8H H8H3 109.5 . . ?
H8H2 C8H H8H3 109.5 . . ?
O10H S9H C12H 102.0(9) . . ?
O10H S9H C11H 94.9(8) . . ?
C12H S9H C11H 98.9(11) . . ?
S9H C11H H11E 109.5 . . ?
S9H C11H H11F 109.5 . . ?
H11E C11H H11F 109.5 . . ?
S9H C11H H11G 109.5 . . ?
H11E C11H H11G 109.5 . . ?
H11F C11H H11G 109.5 . . ?
S9H C12H H12A 109.5 . . ?
S9H C12H H12B 109.5 . . ?
H12A C12H H12B 109.5 . . ?
S9H C12H H12C 109.5 . . ?
H12A C12H H12C 109.5 . . ?
H12B C12H H12C 109.5 . . ?
O10G S9G C12G 108.5(8) . . ?
O10G S9G C11G 109.7(11) . . ?
C12G S9G C11G 107.0(12) . . ?
S9G C11G H11H 109.5 . . ?
S9G C11G H11I 109.5 . . ?
H11H C11G H11I 109.5 . . ?
S9G C11G H11J 109.5 . . ?
H11H C11G H11J 109.5 . . ?
H11I C11G H11J 109.5 . . ?
S9G C12G H12D 109.5 . . ?
S9G C12G H12E 109.5 . . ?
H12D C12G H12E 109.5 . . ?
S9G C12G H12F 109.5 . . ?
H12D C12G H12F 109.5 . . ?
H12E C12G H12F 109.5 . . ?
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 N1C 2.018(4) . ?
Pd1 N1A 2.026(4) . ?
Pd1 N1B 2.032(4) . ?
Pd1 N1D 2.049(4) . ?
Pd2 N8D 2.027(4) . ?
Pd2 N8C 2.027(4) . ?
Pd2 N8B 2.033(4) 2_676 ?
Pd2 N8A 2.037(4) 2_676 ?
N1A C2A 1.340(6) . ?
N1A C6A 1.355(7) . ?
C2A C3A 1.448(10) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.271(10) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.408(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.398(8) . ?
C5A Si7A 1.886(7) . ?
C6A H6A 0.9500 . ?
Si7A C14A 1.867(6) . ?
Si7A C15A 1.869(6) . ?
Si7A C12A 1.887(7) . ?
N8A C9A 1.311(7) . ?
N8A C13A 1.355(7) . ?
C9A C10A 1.380(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.381(10) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.412(8) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.379(7) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.515(10) . ?
C15A C20A 1.566(10) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.540(10) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.514(14) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.515(14) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.526(11) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
N1B C2B 1.276(7) . ?
N1B C6B 1.343(6) . ?
C2B C3B 1.391(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.381(9) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.389(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.371(7) . ?
C5B Si7B 1.889(6) . ?
C6B H6B 0.9500 . ?
Si7B C14B 1.874(5) . ?
Si7B C15B 1.879(5) . ?
Si7B C12B 1.891(6) . ?
N8B C9B 1.343(6) . ?
N8B C13B 1.371(7) . ?
C9B C10B 1.373(8) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.375(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.394(7) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.372(7) . ?
C13B H13B 0.9500 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C20B 1.513(8) . ?
C15B C16B 1.533(7) . ?
C15B H15B 1.0000 . ?
C16B C17B 1.539(7) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.504(8) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.531(9) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.536(8) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
N1C C6C 1.341(6) . ?
N1C C2C 1.350(6) . ?
C2C C3C 1.379(8) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.380(8) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.415(7) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.381(6) . ?
C5C Si7C 1.876(5) . ?
C6C H6C 0.9500 . ?
Si7C C14C 1.855(5) . ?
Si7C C15C 1.866(6) . ?
Si7C C12C 1.884(5) . ?
N8C C9C 1.340(7) . ?
N8C C13C 1.350(6) . ?
C9C C10C 1.369(8) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.374(8) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.404(7) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.394(7) . ?
C13C H13C 0.9500 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C C20C 1.482(7) . ?
C15C C16C 1.523(9) . ?
C15C H15C 1.0000 . ?
C16C C17C 1.536(12) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C C18C 1.541(13) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.594(12) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C C20C 1.523(8) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
N1D C2D 1.317(7) . ?
N1D C6D 1.354(6) . ?
C2D C3D 1.389(10) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.405(10) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.337(9) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.393(7) . ?
C5D Si7D 1.905(5) . ?
C6D H6D 0.9500 . ?
Si7D C14D 1.852(6) . ?
Si7D C15D 1.869(6) . ?
Si7D C12D 1.878(6) . ?
N8D C9D 1.327(7) . ?
N8D C13D 1.329(6) . ?
C9D C10D 1.362(9) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.391(9) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.411(8) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.411(7) . ?
C13D H13D 0.9500 . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15D C16D 1.530(9) . ?
C15D C20D 1.530(9) . ?
C15D H15D 1.0000 . ?
C16D C17D 1.561(9) . ?
C16D H16G 0.9900 . ?
C16D H16H 0.9900 . ?
C17D C18D 1.546(13) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C18D C19D 1.608(13) . ?
C18D H18G 0.9900 . ?
C18D H18H 0.9900 . ?
C19D C20D 1.581(11) . ?
C19D H19G 0.9900 . ?
C19D H19H 0.9900 . ?
C20D H20G 0.9900 . ?
C20D H20H 0.9900 . ?
B1E F5E 1.312(6) . ?
B1E F2E 1.343(7) . ?
B1E F4E 1.369(6) . ?
B1E F3E 1.461(6) . ?
B6E F10E 1.343(15) . ?
B6E F8E 1.368(15) . ?
B6E F9E 1.383(16) . ?
B6E F7E 1.401(15) . ?
B6F F10F 1.327(16) . ?
B6F F8F 1.377(15) . ?
B6F F7F 1.387(15) . ?
B6F F9F 1.425(17) . ?
B11E F15E 1.354(14) . ?
B11E F13E 1.385(14) . ?
B11E F12E 1.420(15) . ?
B11E F14E 1.450(15) . ?
B16E F20E 1.353(16) . ?
B16E F17E 1.382(17) . ?
B16E F18E 1.384(17) . ?
B16E F19E 1.401(17) . ?
B16F F20F 1.338(17) . ?
B16F F17F 1.369(17) . ?
B16F F19F 1.395(17) . ?
B16F F18F 1.396(16) . ?
S1H O2H 1.513(7) . ?
S1H C4H 1.649(10) . ?
S1H C3H 1.681(11) . ?
C3H H3H1 0.9800 . ?
C3H H3H2 0.9800 . ?
C3H H3H3 0.9800 . ?
C4H H4H1 0.9800 . ?
C4H H4H2 0.9800 . ?
C4H H4H3 0.9800 . ?
S1G O2G 1.526(7) . ?
S1G C3G 1.642(12) . ?
S1G C4G 1.650(11) . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
C4G H4G1 0.9800 . ?
C4G H4G2 0.9800 . ?
C4G H4G3 0.9800 . ?
S5H O6H 1.567(8) . ?
S5H C8H 1.600(11) . ?
S5H C7H 1.649(12) . ?
C7H H7H1 0.9800 . ?
C7H H7H2 0.9800 . ?
C7H H7H3 0.9800 . ?
C8H H8H1 0.9800 . ?
C8H H8H2 0.9800 . ?
C8H H8H3 0.9800 . ?
S9H O10H 1.494(11) . ?
S9H C12H 1.684(15) . ?
S9H C11H 1.846(16) . ?
C11H H11E 0.9800 . ?
C11H H11F 0.9800 . ?
C11H H11G 0.9800 . ?
C12H H12A 0.9800 . ?
C12H H12B 0.9800 . ?
C12H H12C 0.9800 . ?
S9G O10G 1.447(11) . ?
S9G C12G 1.616(14) . ?
S9G C11G 1.624(16) . ?
C11G H11H 0.9800 . ?
C11G H11I 0.9800 . ?
C11G H11J 0.9800 . ?
C12G H12D 0.9800 . ?
C12G H12E 0.9800 . ?
C12G H12F 0.9800 . ?
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 -5.9(9) . . . . ?
Pd1 N1A C2A C3A 169.5(5) . . . . ?
N1A C2A C3A C4A 15.4(12) . . . . ?
C2A C3A C4A C5A -16.4(13) . . . . ?
C3A C4A C5A C6A 8.2(11) . . . . ?
C3A C4A C5A Si7A -170.2(7) . . . . ?
C2A N1A C6A C5A -1.4(8) . . . . ?
Pd1 N1A C6A C5A -176.7(4) . . . . ?
C4A C5A C6A N1A 0.8(8) . . . . ?
Si7A C5A C6A N1A 179.1(4) . . . . ?
C6A C5A Si7A C14A 29.1(6) . . . . ?
C4A C5A Si7A C14A -152.7(6) . . . . ?
C6A C5A Si7A C15A 151.2(5) . . . . ?
C4A C5A Si7A C15A -30.5(6) . . . . ?
C6A C5A Si7A C12A -91.6(5) . . . . ?
C4A C5A Si7A C12A 86.6(6) . . . . ?
C13A N8A C9A C10A -0.2(9) . . . . ?
Pd2 N8A C9A C10A -179.7(5) 2_676 . . . ?
N8A C9A C10A C11A 1.2(11) . . . . ?
C9A C10A C11A C12A -2.4(11) . . . . ?
C10A C11A C12A C13A 2.7(10) . . . . ?
C10A C11A C12A Si7A 178.2(6) . . . . ?
C14A Si7A C12A C13A -38.7(6) . . . . ?
C15A Si7A C12A C13A -161.1(5) . . . . ?
C5A Si7A C12A C13A 83.0(5) . . . . ?
C14A Si7A C12A C11A 146.1(5) . . . . ?
C15A Si7A C12A C11A 23.7(6) . . . . ?
C5A Si7A C12A C11A -92.2(6) . . . . ?
C9A N8A C13A C12A 0.6(8) . . . . ?
Pd2 N8A C13A C12A -179.9(4) 2_676 . . . ?
C11A C12A C13A N8A -1.8(9) . . . . ?
Si7A C12A C13A N8A -177.2(4) . . . . ?
C14A Si7A C15A C16A -59.0(6) . . . . ?
C5A Si7A C15A C16A 178.3(5) . . . . ?
C12A Si7A C15A C16A 63.1(6) . . . . ?
C14A Si7A C15A C20A 65.9(6) . . . . ?
C5A Si7A C15A C20A -56.8(6) . . . . ?
C12A Si7A C15A C20A -171.9(5) . . . . ?
C20A C15A C16A C17A 54.6(9) . . . . ?
Si7A C15A C16A C17A -179.8(6) . . . . ?
C15A C16A C17A C18A -51.9(10) . . . . ?
C16A C17A C18A C19A 52.9(11) . . . . ?
C17A C18A C19A C20A -56.8(11) . . . . ?
C18A C19A C20A C15A 58.8(11) . . . . ?
C16A C15A C20A C19A -58.7(9) . . . . ?
Si7A C15A C20A C19A 174.8(6) . . . . ?
C6B N1B C2B C3B -5.1(11) . . . . ?
Pd1 N1B C2B C3B 172.3(7) . . . . ?
N1B C2B C3B C4B 7.5(14) . . . . ?
C2B C3B C4B C5B -6.3(14) . . . . ?
C3B C4B C5B C6B 3.1(11) . . . . ?
C3B C4B C5B Si7B -175.8(7) . . . . ?
C2B N1B C6B C5B 1.6(9) . . . . ?
Pd1 N1B C6B C5B -176.0(4) . . . . ?
C4B C5B C6B N1B -0.6(9) . . . . ?
Si7B C5B C6B N1B 178.4(4) . . . . ?
C6B C5B Si7B C14B -28.6(5) . . . . ?
C4B C5B Si7B C14B 150.4(6) . . . . ?
C6B C5B Si7B C15B -149.1(5) . . . . ?
C4B C5B Si7B C15B 29.8(7) . . . . ?
C6B C5B Si7B C12B 87.8(5) . . . . ?
C4B C5B Si7B C12B -93.3(6) . . . . ?
C13B N8B C9B C10B -0.8(8) . . . . ?
Pd2 N8B C9B C10B 174.8(4) 2_676 . . . ?
N8B C9B C10B C11B 1.9(9) . . . . ?
C9B C10B C11B C12B -1.4(9) . . . . ?
C10B C11B C12B C13B -0.1(8) . . . . ?
C10B C11B C12B Si7B -178.2(4) . . . . ?
C14B Si7B C12B C13B 17.9(5) . . . . ?
C15B Si7B C12B C13B 140.7(4) . . . . ?
C5B Si7B C12B C13B -98.4(4) . . . . ?
C14B Si7B C12B C11B -164.0(4) . . . . ?
C15B Si7B C12B C11B -41.2(5) . . . . ?
C5B Si7B C12B C11B 79.7(5) . . . . ?
C9B N8B C13B C12B -0.8(7) . . . . ?
Pd2 N8B C13B C12B -176.6(4) 2_676 . . . ?
C11B C12B C13B N8B 1.3(7) . . . . ?
Si7B C12B C13B N8B 179.5(4) . . . . ?
C14B Si7B C15B C20B -53.6(5) . . . . ?
C5B Si7B C15B C20B 65.3(5) . . . . ?
C12B Si7B C15B C20B -174.9(4) . . . . ?
C14B Si7B C15B C16B 70.7(5) . . . . ?
C5B Si7B C15B C16B -170.3(4) . . . . ?
C12B Si7B C15B C16B -50.6(5) . . . . ?
C20B C15B C16B C17B -53.2(7) . . . . ?
Si7B C15B C16B C17B -176.7(4) . . . . ?
C15B C16B C17B C18B 54.7(7) . . . . ?
C16B C17B C18B C19B -55.7(7) . . . . ?
C17B C18B C19B C20B 55.5(8) . . . . ?
C16B C15B C20B C19B 52.0(7) . . . . ?
Si7B C15B C20B C19B 176.6(5) . . . . ?
C18B C19B C20B C15B -53.0(9) . . . . ?
C6C N1C C2C C3C 1.3(9) . . . . ?
Pd1 N1C C2C C3C -178.4(5) . . . . ?
N1C C2C C3C C4C -1.2(11) . . . . ?
C2C C3C C4C C5C 0.9(11) . . . . ?
C3C C4C C5C C6C -0.7(10) . . . . ?
C3C C4C C5C Si7C 179.2(6) . . . . ?
C2C N1C C6C C5C -1.2(8) . . . . ?
Pd1 N1C C6C C5C 178.5(4) . . . . ?
C4C C5C C6C N1C 0.9(8) . . . . ?
Si7C C5C C6C N1C -179.0(4) . . . . ?
C6C C5C Si7C C14C -7.5(5) . . . . ?
C4C C5C Si7C C14C 172.6(5) . . . . ?
C6C C5C Si7C C15C -132.1(5) . . . . ?
C4C C5C Si7C C15C 48.0(6) . . . . ?
C6C C5C Si7C C12C 110.0(5) . . . . ?
C4C C5C Si7C C12C -69.9(6) . . . . ?
C13C N8C C9C C10C 2.2(8) . . . . ?
Pd2 N8C C9C C10C -179.8(4) . . . . ?
N8C C9C C10C C11C -2.2(9) . . . . ?
C9C C10C C11C C12C 1.3(9) . . . . ?
C10C C11C C12C C13C -0.4(7) . . . . ?
C10C C11C C12C Si7C -177.9(4) . . . . ?
C14C Si7C C12C C13C -3.7(5) . . . . ?
C15C Si7C C12C C13C 121.6(4) . . . . ?
C5C Si7C C12C C13C -121.4(4) . . . . ?
C14C Si7C C12C C11C 173.6(4) . . . . ?
C15C Si7C C12C C11C -61.1(5) . . . . ?
C5C Si7C C12C C11C 55.9(5) . . . . ?
C9C N8C C13C C12C -1.3(7) . . . . ?
Pd2 N8C C13C C12C -179.3(3) . . . . ?
C11C C12C C13C N8C 0.5(7) . . . . ?
Si7C C12C C13C N8C 177.9(4) . . . . ?
C14C Si7C C15C C20C 66.4(6) . . . . ?
C5C Si7C C15C C20C -172.1(5) . . . . ?
C12C Si7C C15C C20C -55.8(6) . . . . ?
C14C Si7C C15C C16C -67.2(7) . . . . ?
C5C Si7C C15C C16C 54.3(7) . . . . ?
C12C Si7C C15C C16C 170.6(6) . . . . ?
C20C C15C C16C C17C 54.4(12) . . . . ?
Si7C C15C C16C C17C -171.9(8) . . . . ?
C15C C16C C17C C18C -63.2(13) . . . . ?
C16C C17C C18C C19C 71.1(13) . . . . ?
C17C C18C C19C C20C -65.7(12) . . . . ?
C16C C15C C20C C19C -50.7(10) . . . . ?
Si7C C15C C20C C19C 177.7(6) . . . . ?
C18C C19C C20C C15C 53.9(10) . . . . ?
C6D N1D C2D C3D 1.5(11) . . . . ?
Pd1 N1D C2D C3D -173.8(7) . . . . ?
N1D C2D C3D C4D -0.6(15) . . . . ?
C2D C3D C4D C5D -3.7(16) . . . . ?
C3D C4D C5D C6D 6.7(13) . . . . ?
C3D C4D C5D Si7D 179.8(8) . . . . ?
C2D N1D C6D C5D 1.7(8) . . . . ?
Pd1 N1D C6D C5D 176.9(4) . . . . ?
C4D C5D C6D N1D -5.8(8) . . . . ?
Si7D C5D C6D N1D -178.9(4) . . . . ?
C13D N8D C9D C10D 0.3(10) . . . . ?
Pd2 N8D C9D C10D 179.9(6) . . . . ?
N8D C9D C10D C11D 0.3(12) . . . . ?
C9D C10D C11D C12D 1.1(12) . . . . ?
C10D C11D C12D C13D -2.9(10) . . . . ?
C10D C11D C12D Si7D -178.5(6) . . . . ?
C14D Si7D C12D C11D 167.2(5) . . . . ?
C15D Si7D C12D C11D 42.1(6) . . . . ?
C5D Si7D C12D C11D -73.4(6) . . . . ?
C14D Si7D C12D C13D -8.1(5) . . . . ?
C15D Si7D C12D C13D -133.2(5) . . . . ?
C5D Si7D C12D C13D 111.3(5) . . . . ?
C9D N8D C13D C12D -2.4(8) . . . . ?
Pd2 N8D C13D C12D 178.0(4) . . . . ?
C11D C12D C13D N8D 3.6(8) . . . . ?
Si7D C12D C13D N8D 179.2(4) . . . . ?
C14D Si7D C15D C16D 65.3(6) . . . . ?
C12D Si7D C15D C16D -172.8(5) . . . . ?
C5D Si7D C15D C16D -58.1(6) . . . . ?
C14D Si7D C15D C20D -61.6(7) . . . . ?
C12D Si7D C15D C20D 60.3(7) . . . . ?
C5D Si7D C15D C20D 175.0(6) . . . . ?
C20D C15D C16D C17D -57.6(10) . . . . ?
Si7D C15D C16D C17D 174.9(6) . . . . ?
C15D C16D C17D C18D 58.5(11) . . . . ?
C16D C17D C18D C19D -63.2(12) . . . . ?
C17D C18D C19D C20D 64.8(13) . . . . ?
C16D C15D C20D C19D 59.8(11) . . . . ?
Si7D C15D C20D C19D -170.7(7) . . . . ?
C18D C19D C20D C15D -61.5(12) . . . . ?
