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

 
data_PdL4NO3_direct_sq
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C138 H182 N24 O25 Pd4 S Si8' 
_chemical_formula_weight          3259.45

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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            12
_space_group_name_H-M_alt         'C 2/m'
_space_group_name_Hall            '-C 2y'
 
_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.
;
 
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'
 
_cell_length_a                    29.5695(7)
_cell_length_b                    20.0007(7)
_cell_length_c                    16.8654(4)
_cell_angle_alpha                 90
_cell_angle_beta                  104.018(2)
_cell_angle_gamma                 90
_cell_volume                      9677.3(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used      9852
_cell_measurement_theta_min        2.36
_cell_measurement_theta_max       24.57
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.119          
_exptl_crystal_F_000              3380
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.220
_exptl_crystal_size_mid           0.210
_exptl_crystal_size_min           0.200
_exptl_absorpt_coefficient_mu     0.484
_shelx_estimated_absorpt_T_min    0.901
_shelx_estimated_absorpt_T_max    0.909
_exptl_absorpt_correction_type    MULTI-SCAN
_exptl_absorpt_correction_T_min   0.6851
_exptl_absorpt_correction_T_max   0.7457
_exptl_absorpt_process_details    SADABS 
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Photon 100 CMOS detector'  
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             77963
_diffrn_reflns_av_unetI/netI      0.0401
_diffrn_reflns_av_R_equivalents   0.0550
_diffrn_reflns_limit_h_min        -33
_diffrn_reflns_limit_h_max        36
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          1.420
_diffrn_reflns_theta_max          25.999
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              9786
_reflns_number_gt                 7225
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker APEXIII' 
_computing_cell_refinement        'Bruker APEXIII' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     SHELXS
_computing_structure_refinement   SHELXL
_computing_molecular_graphics     ORTEP
_computing_publication_material   CIFTAB
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1466P)²+165.1730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          9786
_refine_ls_number_parameters      524
_refine_ls_number_restraints      681
_refine_ls_R_factor_all           0.1381
_refine_ls_R_factor_gt            0.1120
_refine_ls_wR_factor_ref          0.3258
_refine_ls_wR_factor_gt           0.3003
_refine_ls_goodness_of_fit_ref    1.076
_refine_ls_restrained_S_all       1.087
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Pd1 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_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_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 ?
 
_refine_diff_density_max    2.842
_refine_diff_density_min   -1.403
_refine_diff_density_rms    0.159






############

 
data_PdL4NO3_exchange_sq
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C136 H176 N24 O24 Pd4 Si8' 
_chemical_formula_weight          3181.32

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0047   0.0022
 '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'   0.0089   0.0045
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0150   0.0081
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.1026   0.0917
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pd'  'Pd'  -0.7364   1.2670
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            18
_space_group_name_H-M_alt         'P 21 21 2'
_space_group_name_Hall            'P 2 2ab'
 
_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.
;
 
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'
 
_cell_length_a                    33.763(7)
_cell_length_b                    25.417(5)
_cell_length_c                    25.901(5)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      22227(8)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     272143
_cell_measurement_theta_min       0.458
_cell_measurement_theta_max       33.749
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     0.951          
_exptl_crystal_F_000              6592
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.050
_exptl_crystal_size_mid           0.040
_exptl_crystal_size_min           0.025
_exptl_absorpt_coefficient_mu     0.557
_shelx_estimated_absorpt_T_min    0.973
_shelx_estimated_absorpt_T_max    0.986
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.794
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.800
_diffrn_radiation_type            synchrotron
_diffrn_source                    'PLSII 2D bending magnet'
_diffrn_measurement_device_type   'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method        'omega scan'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             147585
_diffrn_reflns_av_unetI/netI      0.0569
_diffrn_reflns_av_R_equivalents   0.0629
_diffrn_reflns_limit_h_min        -39
_diffrn_reflns_limit_h_max        39
_diffrn_reflns_limit_k_min        -29
_diffrn_reflns_limit_k_max        29
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          1.263
_diffrn_reflns_theta_max          27.999
_diffrn_reflns_theta_full         27.999
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  0.995
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   0.995
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  0.995
_reflns_number_total              37457
_reflns_number_gt                 16256
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.874
_reflns_Friedel_fraction_max      0.996
_reflns_Friedel_fraction_full     0.996
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction         'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution     SHELXS
_computing_structure_refinement   SHELXL
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1553P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 5914 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.090(7)
_chemical_absolute_configuration  .
_refine_ls_number_reflns          37457
_refine_ls_number_parameters      1851
_refine_ls_number_restraints      2444
_refine_ls_R_factor_all           0.1333
_refine_ls_R_factor_gt            0.0732
_refine_ls_wR_factor_ref          0.2309
_refine_ls_wR_factor_gt           0.1997
_refine_ls_goodness_of_fit_ref    0.846
_refine_ls_restrained_S_all       0.882
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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
N7 N 0.3575(7) 0.1903(9) 0.5017(9) 0.257(11) Uani 0.635(14) 1 d D U P . .
O8 O 0.3732(9) 0.2073(10) 0.5421(9) 0.273(11) Uani 0.635(14) 1 d D U P . .
O10 O 0.3700(9) 0.1475(8) 0.4849(10) 0.259(10) Uani 0.635(14) 1 d D U P . .
O9 O 0.3441(8) 0.2236(9) 0.4710(9) 0.256(10) Uani 0.635(14) 1 d D U P . .
N10 N 0.3425(7) 0.2961(9) -0.0252(8) 0.235(10) Uani 0.602(13) 1 d D U P . .
O17 O 0.3523(8) 0.2645(8) -0.0592(8) 0.225(9) Uani 0.602(13) 1 d D U P . .
O18 O 0.3564(8) 0.2920(8) 0.0184(7) 0.211(9) Uani 0.602(13) 1 d D U P . .
O19 O 0.3251(9) 0.3374(9) -0.0371(10) 0.266(11) Uani 0.602(13) 1 d D U P . .
N8 N 0.6121(8) 0.3294(12) 0.3543(11) 0.271(13) Uani 0.500(13) 1 d D U P . .
O22 O 0.5801(8) 0.3092(16) 0.3655(15) 0.294(14) Uani 0.500(13) 1 d D U P . .
O21 O 0.6389(8) 0.3292(11) 0.3865(10) 0.230(11) Uani 0.500(13) 1 d D U P . .
O20 O 0.6161(11) 0.3518(14) 0.3120(10) 0.276(13) Uani 0.500(13) 1 d D U P . .
N1 N 0.4945(2) 0.1077(2) 0.1848(2) 0.0654(16) Uani 1 1 d . U . . .
O1 O 0.4979(4) 0.0879(5) 0.1367(4) 0.179(4) Uani 1 1 d . U . . .
O2 O 0.4967(3) 0.1580(5) 0.1853(4) 0.157(3) Uani 1 1 d . U . . .
O3 O 0.4984(4) 0.0875(5) 0.2309(4) 0.188(4) Uani 1 1 d . U . . .
N2 N 0.4132(4) 0.3809(5) 0.2991(5) 0.134(4) Uani 1 1 d D U . . .
O11 O 0.4247(5) 0.3689(6) 0.2546(5) 0.228(6) Uani 1 1 d D U . . .
O12 O 0.4173(5) 0.4277(5) 0.3101(6) 0.242(6) Uani 1 1 d D U . . .
O13 O 0.4272(5) 0.3489(5) 0.3325(5) 0.215(5) Uani 1 1 d D U . . .
N4 N 0.5710(4) 0.3830(5) 1.0574(6) 0.155(4) Uani 1 1 d D U . . .
O14 O 0.6063(4) 0.3704(6) 1.0460(7) 0.251(6) Uani 1 1 d D U . . .
O15 O 0.5581(4) 0.4216(6) 1.0356(6) 0.226(6) Uani 1 1 d D U . . .
O16 O 0.5604(4) 0.3727(6) 1.1021(5) 0.220(5) Uani 1 1 d D U . . .
Pd1 Pd 0.49769(3) 0.35714(4) 0.50328(4) 0.1222(3) Uani 1 1 d . U . . .
Pd2 Pd 0.48600(3) 0.35731(4) 0.84656(4) 0.1127(3) Uani 1 1 d . U . . .
Pd3 Pd 0.49965(3) 0.17576(4) 0.32618(4) 0.1196(3) Uani 1 1 d . U . . .
N3 N 0.500000 0.500000 0.7834(4) 0.075(3) Uani 1 2 d DS TU P . .
Pd4 Pd 0.49202(3) 0.17481(4) 0.04217(4) 0.1184(3) Uani 1 1 d . U . . .
O4 O 0.5007(4) 0.5424(2) 0.5884(4) 0.199(4) Uani 1 1 d D U . . .
Si1A Si 0.38694(10) 0.37184(14) 0.66987(16) 0.1157(10) Uani 1 1 d . U . . .
N2A N 0.4719(3) 0.3227(4) 0.5654(4) 0.122(3) Uani 1 1 d . U . . .
C3A C 0.4460(4) 0.3518(5) 0.5914(5) 0.116(3) Uani 1 1 d . U . . .
H3A H 0.440104 0.386428 0.579959 0.140 Uiso 1 1 calc R U . . .
C4A C 0.4264(4) 0.3304(5) 0.6381(5) 0.117(3) Uani 1 1 d . U . . .
C5A C 0.4325(4) 0.2791(5) 0.6465(6) 0.119(3) Uani 1 1 d . U . . .
H5A H 0.417954 0.262888 0.673599 0.143 Uiso 1 1 calc R U . . .
C6A C 0.4590(4) 0.2474(5) 0.6182(6) 0.125(3) Uani 1 1 d . U . . .
H6A H 0.463480 0.211775 0.627603 0.150 Uiso 1 1 calc R U . . .
C7A C 0.4788(4) 0.2702(5) 0.5749(5) 0.123(3) Uani 1 1 d . U . . .
H7A H 0.496066 0.250135 0.553635 0.147 Uiso 1 1 calc R U . . .
C8A C 0.4003(4) 0.4427(5) 0.6634(6) 0.127(4) Uani 1 1 d . U . . .
H8AA H 0.378324 0.464505 0.675661 0.190 Uiso 1 1 calc R U . . .
H8AB H 0.405776 0.450765 0.627130 0.190 Uiso 1 1 calc R U . . .
H8AC H 0.423994 0.450055 0.684166 0.190 Uiso 1 1 calc R U . . .
N9A N 0.4320(3) 0.3451(4) 0.8158(4) 0.116(3) Uani 1 1 d . U . . .
C10A C 0.4060(4) 0.3195(5) 0.8407(6) 0.122(3) Uani 1 1 d . U . . .
H10A H 0.411150 0.307989 0.874933 0.147 Uiso 1 1 calc R U . . .
C11A C 0.3682(4) 0.3082(5) 0.8162(6) 0.127(3) Uani 1 1 d . U . . .
H11A H 0.348421 0.290593 0.835716 0.153 Uiso 1 1 calc R U . . .
C12A C 0.3597(4) 0.3222(6) 0.7647(6) 0.134(3) Uani 1 1 d . U . . .
H12A H 0.335319 0.313181 0.748743 0.161 Uiso 1 1 calc R U . . .
C13A C 0.3897(4) 0.3504(5) 0.7381(5) 0.121(3) Uani 1 1 d . U . . .
C14A C 0.4251(4) 0.3609(5) 0.7676(6) 0.119(3) Uani 1 1 d . U . . .
H14A H 0.445290 0.380851 0.751136 0.143 Uiso 1 1 calc R U . . .
C15A C 0.3367(4) 0.3539(7) 0.6422(6) 0.145(3) Uani 1 1 d . U . . .
H15A H 0.330055 0.316408 0.650105 0.173 Uiso 1 1 calc R U . . .
C16A C 0.3053(4) 0.3884(7) 0.6587(7) 0.161(4) Uani 1 1 d . U . . .
H16A H 0.311664 0.424816 0.647870 0.193 Uiso 1 1 calc R U . . .
H16B H 0.303863 0.387960 0.696868 0.193 Uiso 1 1 calc R U . . .
C17A C 0.2646(5) 0.3732(8) 0.6367(7) 0.179(5) Uani 1 1 d D U . . .
H17A H 0.256240 0.338783 0.650805 0.215 Uiso 1 1 calc R U . . .
H17B H 0.244601 0.399847 0.646813 0.215 Uiso 1 1 calc R U . . .
C18A C 0.2671(5) 0.3702(9) 0.5795(7) 0.197(5) Uani 1 1 d D U . . .
H18A H 0.271141 0.406185 0.565882 0.237 Uiso 1 1 calc R U . . .
H18B H 0.241336 0.357424 0.566158 0.237 Uiso 1 1 calc R U . . .
C19A C 0.2990(5) 0.3356(8) 0.5589(8) 0.190(5) Uani 1 1 d D U . . .
H19A H 0.298542 0.334584 0.520705 0.229 Uiso 1 1 calc R U . . .
H19B H 0.296559 0.299328 0.572433 0.229 Uiso 1 1 calc R U . . .
C20A C 0.3385(5) 0.3634(8) 0.5797(7) 0.175(4) Uani 1 1 d . U . . .
H20A H 0.338596 0.401452 0.571463 0.210 Uiso 1 1 calc R U . . .
H20B H 0.362455 0.346957 0.564617 0.210 Uiso 1 1 calc R U . . .
Si1B Si 0.59782(10) 0.34147(14) 0.68023(16) 0.1167(10) Uani 1 1 d . U . . .
N2B N 0.5507(3) 0.3372(4) 0.5350(5) 0.122(3) Uani 1 1 d . U . . .
C3B C 0.5770(4) 0.3049(6) 0.5053(6) 0.133(3) Uani 1 1 d . U . . .
H3B H 0.572749 0.301064 0.469210 0.160 Uiso 1 1 calc R U . . .
C4B C 0.6063(5) 0.2812(6) 0.5270(6) 0.137(4) Uani 1 1 d . U . . .
H4B H 0.621600 0.257032 0.507345 0.164 Uiso 1 1 calc R U . . .
C5B C 0.6166(5) 0.2904(5) 0.5812(6) 0.136(3) Uani 1 1 d . U . . .
H5B H 0.639007 0.274128 0.596503 0.164 Uiso 1 1 calc R U . . .
C6B C 0.5899(4) 0.3274(5) 0.6121(6) 0.119(3) Uani 1 1 d . U . . .
C7B C 0.5586(4) 0.3467(5) 0.5842(6) 0.118(3) Uani 1 1 d . U . . .
H7B H 0.540824 0.369333 0.601993 0.142 Uiso 1 1 calc R U . . .
C8B C 0.5988(4) 0.4141(5) 0.6909(6) 0.133(4) Uani 1 1 d . U . . .
H8BA H 0.610718 0.421662 0.724568 0.199 Uiso 1 1 calc R U . . .
H8BB H 0.571655 0.427821 0.690098 0.199 Uiso 1 1 calc R U . . .
H8BC H 0.614426 0.430873 0.663637 0.199 Uiso 1 1 calc R U . . .
N9B N 0.5089(3) 0.3154(4) 0.7863(4) 0.115(2) Uani 1 1 d . U . . .
C10B C 0.4953(5) 0.2659(5) 0.7737(5) 0.127(3) Uani 1 1 d . U . . .
H10B H 0.473566 0.250882 0.791782 0.152 Uiso 1 1 calc R U . . .
C11B C 0.5125(4) 0.2402(5) 0.7370(6) 0.127(3) Uani 1 1 d . U . . .
H11B H 0.504895 0.204747 0.730653 0.153 Uiso 1 1 calc R U . . .
C12B C 0.5406(4) 0.2618(6) 0.7077(6) 0.132(3) Uani 1 1 d . U . . .
H12B H 0.551495 0.241900 0.680124 0.159 Uiso 1 1 calc R U . . .
C13B C 0.5545(4) 0.3130(5) 0.7163(6) 0.119(3) Uani 1 1 d . U . . .
C14B C 0.5368(4) 0.3370(5) 0.7579(5) 0.114(3) Uani 1 1 d . U . . .
H14B H 0.545160 0.371580 0.766670 0.136 Uiso 1 1 calc R U . . .
C15B C 0.6421(4) 0.3098(7) 0.7054(5) 0.142(3) Uani 1 1 d D U . . .
H15B H 0.639697 0.272301 0.694055 0.170 Uiso 1 1 calc R U . . .
C16B C 0.6430(4) 0.3071(7) 0.7646(5) 0.158(4) Uani 1 1 d D U . . .
H16C H 0.642248 0.343486 0.778161 0.190 Uiso 1 1 calc R U . . .
H16D H 0.618464 0.289306 0.776376 0.190 Uiso 1 1 calc R U . . .
C17B C 0.6774(4) 0.2796(8) 0.7884(7) 0.179(4) Uani 1 1 d D U . . .
H17C H 0.676668 0.284620 0.826323 0.214 Uiso 1 1 calc R U . . .
H17D H 0.675359 0.241372 0.781418 0.214 Uiso 1 1 calc R U . . .
C18B C 0.7138(4) 0.2985(8) 0.7691(6) 0.175(4) Uani 1 1 d D U . . .
H18C H 0.735669 0.277317 0.784003 0.210 Uiso 1 1 calc R U . . .
H18D H 0.717510 0.335336 0.780435 0.210 Uiso 1 1 calc R U . . .
C19B C 0.7164(4) 0.2961(7) 0.7100(6) 0.160(4) Uani 1 1 d D U . . .
H19C H 0.715438 0.258934 0.698566 0.192 Uiso 1 1 calc R U . . .
H19D H 0.741926 0.311250 0.698488 0.192 Uiso 1 1 calc R U . . .
C20B C 0.6812(3) 0.3275(6) 0.6845(6) 0.141(3) Uani 1 1 d D U . . .
H20C H 0.684606 0.365546 0.691400 0.169 Uiso 1 1 calc R U . . .
H20D H 0.681710 0.322190 0.646672 0.169 Uiso 1 1 calc R U . . .
Si1C Si 0.62073(14) 0.4963(2) 0.43109(19) 0.1483(13) Uani 1 1 d . U . . .
N2C N 0.5235(4) 0.3945(4) 0.4442(5) 0.137(3) Uani 1 1 d . U . . .
C3C C 0.5087(5) 0.3942(6) 0.3953(6) 0.140(4) Uani 1 1 d . U . . .
H3C H 0.487236 0.371166 0.387873 0.168 Uiso 1 1 calc R U . . .
C4C C 0.5231(5) 0.4255(6) 0.3559(6) 0.148(4) Uani 1 1 d . U . . .
H4C H 0.510411 0.427499 0.323164 0.178 Uiso 1 1 calc R U . . .
C5C C 0.5592(5) 0.4557(6) 0.3675(6) 0.139(3) Uani 1 1 d . U . . .
H5C H 0.571657 0.474474 0.340338 0.167 Uiso 1 1 calc R U . . .
N5 N 0.500000 0.500000 0.5666(4) 0.069(2) Uani 1 2 d DS TU P . .
O5 O 0.500000 0.500000 0.8321(4) 0.155(4) Uani 1 2 d DS TU P . .
C6C C 0.5758(4) 0.4579(6) 0.4164(7) 0.136(3) Uani 1 1 d . U . . .
O6 O 0.500000 0.500000 0.5183(4) 0.164(5) Uani 1 2 d DS TU P . .
C7C C 0.5578(4) 0.4273(5) 0.4556(6) 0.129(3) Uani 1 1 d . U . . .
H7C H 0.568121 0.428140 0.489724 0.155 Uiso 1 1 calc R U . . .
O7 O 0.5030(4) 0.5424(2) 0.7613(4) 0.190(4) Uani 1 1 d D U . . .
C8C C 0.6509(5) 0.4904(8) 0.3688(8) 0.191(6) Uani 1 1 d . U . . .
H8CA H 0.665921 0.522841 0.363234 0.286 Uiso 1 1 calc R U . . .
H8CB H 0.632909 0.484600 0.339621 0.286 Uiso 1 1 calc R U . . .
H8CC H 0.669194 0.460617 0.371660 0.286 Uiso 1 1 calc R U . . .
N9C N 0.5566(3) 0.6258(5) 0.4734(4) 0.126(3) Uani 1 1 d . U . . .
C10C C 0.5814(5) 0.6662(6) 0.4638(6) 0.136(4) Uani 1 1 d . U . . .
H10C H 0.571935 0.701076 0.468664 0.163 Uiso 1 1 calc R U . . .
C11C C 0.6221(5) 0.6587(6) 0.4463(6) 0.140(4) Uani 1 1 d . U . . .
H11C H 0.639812 0.687340 0.441380 0.168 Uiso 1 1 calc R U . . .
C12C C 0.6330(5) 0.6080(6) 0.4374(6) 0.143(4) Uani 1 1 d . U . . .
H12C H 0.659387 0.601075 0.426414 0.172 Uiso 1 1 calc R U . . .
C13C C 0.6068(5) 0.5650(6) 0.4438(6) 0.138(3) Uani 1 1 d . U . . .
C14C C 0.5682(4) 0.5780(6) 0.4649(5) 0.124(3) Uani 1 1 d . U . . .
H14C H 0.550505 0.550093 0.472907 0.148 Uiso 1 1 calc R U . . .
C15C C 0.6436(6) 0.4678(6) 0.4877(8) 0.192(4) Uani 1 1 d D U . . .
H15C H 0.622719 0.466933 0.515097 0.230 Uiso 1 1 calc R U . . .
C16C C 0.6590(6) 0.4117(6) 0.4825(7) 0.205(5) Uani 1 1 d D U . . .
H16E H 0.637656 0.389168 0.468384 0.245 Uiso 1 1 calc R U . . .
H16F H 0.681235 0.411300 0.457622 0.245 Uiso 1 1 calc R U . . .
C17C C 0.6728(7) 0.3891(7) 0.5327(8) 0.228(6) Uani 1 1 d D U . . .
H17E H 0.650352 0.387069 0.557223 0.273 Uiso 1 1 calc R U . . .
H17F H 0.683041 0.353008 0.527154 0.273 Uiso 1 1 calc R U . . .
C18C C 0.7037(7) 0.4220(8) 0.5538(10) 0.245(6) Uani 1 1 d D U . . .
H18E H 0.726445 0.422564 0.529754 0.294 Uiso 1 1 calc R U . . .
H18F H 0.712849 0.406949 0.586976 0.294 Uiso 1 1 calc R U . . .
C19C C 0.6890(7) 0.4787(8) 0.5628(8) 0.241(6) Uani 1 1 d D U . . .
H19E H 0.710210 0.500104 0.578762 0.289 Uiso 1 1 calc R U . . .
H19F H 0.665870 0.478598 0.586342 0.289 Uiso 1 1 calc R U . . .
C20C C 0.6767(7) 0.5033(8) 0.5081(8) 0.224(5) Uani 1 1 d D U . . .
H20E H 0.667125 0.539902 0.512310 0.269 Uiso 1 1 calc R U . . .
H20F H 0.699549 0.503391 0.484146 0.269 Uiso 1 1 calc R U . . .
Si1D Si 0.62148(11) 0.48058(15) 0.91375(17) 0.1236(11) Uani 1 1 d . U . . .
N2D N 0.5423(3) 0.3633(4) 0.8773(4) 0.107(2) Uani 1 1 d . U . . .
C3D C 0.5616(4) 0.3203(5) 0.8850(5) 0.111(3) Uani 1 1 d . U . . .
H3D H 0.549471 0.287166 0.878753 0.134 Uiso 1 1 calc R U . . .
C4D C 0.6001(4) 0.3230(5) 0.9026(5) 0.114(3) Uani 1 1 d . U . . .
H4D H 0.614255 0.291276 0.908729 0.137 Uiso 1 1 calc R U . . .
C5D C 0.6175(4) 0.3674(5) 0.9111(5) 0.118(3) Uani 1 1 d . U . . .
H5D H 0.644215 0.368012 0.922487 0.141 Uiso 1 1 calc R U . . .
C6D C 0.5968(4) 0.4154(5) 0.9034(5) 0.114(3) Uani 1 1 d . U . . .
C7D C 0.5591(4) 0.4096(5) 0.8855(5) 0.111(3) Uani 1 1 d . U . . .
H7D H 0.544096 0.440396 0.878521 0.134 Uiso 1 1 calc R U . . .
C8D C 0.6569(4) 0.4774(6) 0.9688(6) 0.146(5) Uani 1 1 d . U . . .
H8DA H 0.668025 0.512483 0.974991 0.219 Uiso 1 1 calc R U . . .
H8DB H 0.678314 0.452831 0.960461 0.219 Uiso 1 1 calc R U . . .
H8DC H 0.642995 0.465363 0.999788 0.219 Uiso 1 1 calc R U . . .
N9D N 0.5365(3) 0.6006(4) 0.9045(4) 0.113(3) Uani 1 1 d . U . . .
C10D C 0.5260(4) 0.6048(5) 0.9543(6) 0.122(3) Uani 1 1 d . U . . .
H10D H 0.508264 0.632221 0.963504 0.146 Uiso 1 1 calc R U . . .
C11D C 0.5389(5) 0.5731(6) 0.9917(6) 0.136(4) Uani 1 1 d . U . . .
H11D H 0.527686 0.573619 1.025310 0.163 Uiso 1 1 calc R U . . .
C12D C 0.5686(4) 0.5405(6) 0.9793(6) 0.134(3) Uani 1 1 d . U . . .
H12D H 0.582297 0.523205 1.006444 0.160 Uiso 1 1 calc R U . . .
C13D C 0.5800(4) 0.5308(5) 0.9304(6) 0.120(3) Uani 1 1 d . U . . .
C14D C 0.5635(4) 0.5654(5) 0.8949(6) 0.117(3) Uani 1 1 d . U . . .
H14D H 0.572699 0.563052 0.860309 0.141 Uiso 1 1 calc R U . . .
C15D C 0.6466(4) 0.4990(5) 0.8533(6) 0.136(3) Uani 1 1 d D U . . .
H15D H 0.626389 0.502856 0.825322 0.163 Uiso 1 1 calc R U . . .
C16D C 0.6695(4) 0.5523(5) 0.8593(6) 0.148(4) Uani 1 1 d D U . . .
H16G H 0.650714 0.580756 0.868245 0.178 Uiso 1 1 calc R U . . .
H16H H 0.689214 0.549320 0.887415 0.178 Uiso 1 1 calc R U . . .
C17D C 0.6906(4) 0.5654(6) 0.8080(6) 0.149(4) Uani 1 1 d D U . . .
H17G H 0.670454 0.571026 0.780798 0.179 Uiso 1 1 calc R U . . .
H17H H 0.705560 0.598665 0.812197 0.179 Uiso 1 1 calc R U . . .
C18D C 0.7176(4) 0.5243(6) 0.7916(7) 0.156(4) Uani 1 1 d D U . . .
H18G H 0.738615 0.519795 0.817875 0.187 Uiso 1 1 calc R U . . .
H18H H 0.730395 0.534798 0.758768 0.187 Uiso 1 1 calc R U . . .
C19D C 0.6961(4) 0.4727(6) 0.7840(6) 0.156(4) Uani 1 1 d D U . . .
H19G H 0.715036 0.444913 0.773486 0.187 Uiso 1 1 calc R U . . .
H19H H 0.675756 0.476275 0.756776 0.187 Uiso 1 1 calc R U . . .
C20D C 0.6757(4) 0.4574(5) 0.8380(6) 0.141(4) Uani 1 1 d D U . . .
H20G H 0.662003 0.423207 0.834589 0.170 Uiso 1 1 calc R U . . .
H20H H 0.696301 0.453948 0.864987 0.170 Uiso 1 1 calc R U . . .
Si1E Si 0.37302(12) 0.23656(18) 0.18881(18) 0.1376(12) Uani 1 1 d . U . . .
N2E N 0.4450(3) 0.2048(4) 0.3138(5) 0.129(3) Uani 1 1 d . U . . .
C3E C 0.4186(4) 0.2107(5) 0.3550(6) 0.126(3) Uani 1 1 d . U . . .
H3E H 0.427446 0.203506 0.389127 0.152 Uiso 1 1 calc R U . . .
C4E C 0.3813(4) 0.2262(6) 0.3477(7) 0.137(4) Uani 1 1 d . U . . .
H4E H 0.364211 0.231209 0.376387 0.165 Uiso 1 1 calc R U . . .
C5E C 0.3674(4) 0.2349(6) 0.2975(7) 0.137(3) Uani 1 1 d . U . . .
H5E H 0.341067 0.247082 0.292520 0.164 Uiso 1 1 calc R U . . .
C6E C 0.3911(4) 0.2263(6) 0.2554(6) 0.134(3) Uani 1 1 d . U . . .
C7E C 0.4296(4) 0.2106(6) 0.2657(6) 0.129(3) Uani 1 1 d . U . . .
H7E H 0.446372 0.203532 0.237092 0.155 Uiso 1 1 calc R U . . .
C8E C 0.3341(4) 0.2918(6) 0.1870(7) 0.156(5) Uani 1 1 d . U . . .
H8EA H 0.345914 0.324586 0.199646 0.234 Uiso 1 1 calc R U . . .
H8EB H 0.311599 0.282221 0.209045 0.234 Uiso 1 1 calc R U . . .
H8EC H 0.324864 0.296787 0.151475 0.234 Uiso 1 1 calc R U . . .
N9E N 0.4669(3) 0.2324(4) 0.0826(4) 0.119(2) Uani 1 1 d . U . . .
C10E C 0.4766(4) 0.2838(5) 0.0798(5) 0.122(3) Uani 1 1 d . U . . .
H10E H 0.498111 0.292814 0.057838 0.146 Uiso 1 1 calc R U . . .
C11E C 0.4580(5) 0.3252(6) 0.1063(6) 0.138(4) Uani 1 1 d . U . . .
H11E H 0.465848 0.360714 0.101116 0.166 Uiso 1 1 calc R U . . .
C12E C 0.4273(5) 0.3122(6) 0.1406(6) 0.143(4) Uani 1 1 d . U . . .
H12E H 0.415697 0.338077 0.162290 0.172 Uiso 1 1 calc R U . . .
C13E C 0.4139(4) 0.2576(6) 0.1417(6) 0.133(3) Uani 1 1 d . U . . .
C14E C 0.4352(4) 0.2191(6) 0.1170(6) 0.128(3) Uani 1 1 d . U . . .
H14E H 0.428804 0.183180 0.122782 0.154 Uiso 1 1 calc R U . . .
C15E C 0.3524(4) 0.1751(6) 0.1648(5) 0.147(3) Uani 1 1 d D U . . .
H15E H 0.374107 0.148474 0.162533 0.176 Uiso 1 1 calc R U . . .
C16E C 0.3199(5) 0.1540(7) 0.2028(6) 0.168(4) Uani 1 1 d D U . . .
H16I H 0.331459 0.148340 0.237445 0.202 Uiso 1 1 calc R U . . .
H16J H 0.298125 0.179908 0.205844 0.202 Uiso 1 1 calc R U . . .
C17E C 0.3039(5) 0.1011(7) 0.1806(6) 0.173(4) Uani 1 1 d D U . . .
H17I H 0.326057 0.076487 0.174176 0.207 Uiso 1 1 calc R U . . .
H17J H 0.285494 0.084549 0.205586 0.207 Uiso 1 1 calc R U . . .
C18E C 0.2833(5) 0.1124(8) 0.1327(6) 0.182(5) Uani 1 1 d D U . . .
H18I H 0.263039 0.139861 0.138635 0.218 Uiso 1 1 calc R U . . .
H18J H 0.269651 0.080245 0.120315 0.218 Uiso 1 1 calc R U . . .
C19E C 0.3128(5) 0.1312(7) 0.0917(6) 0.168(4) Uani 1 1 d D U . . .
H19I H 0.298559 0.138745 0.059071 0.201 Uiso 1 1 calc R U . . .
H19J H 0.332453 0.103172 0.084767 0.201 Uiso 1 1 calc R U . . .
C20E C 0.3353(5) 0.1836(6) 0.1111(6) 0.158(4) Uani 1 1 d D U . . .
H20I H 0.356877 0.192506 0.086797 0.190 Uiso 1 1 calc R U . . .
H20J H 0.316427 0.213444 0.111869 0.190 Uiso 1 1 calc R U . . .
Si1F Si 0.61475(13) 0.2501(2) 0.1788(2) 0.1448(13) Uani 1 1 d . U . . .
N2F N 0.5240(3) 0.2360(4) 0.2847(5) 0.130(3) Uani 1 1 d . U . . .
C3F C 0.5079(5) 0.2847(6) 0.2863(6) 0.137(3) Uani 1 1 d . U . . .
H3F H 0.486672 0.292075 0.309253 0.164 Uiso 1 1 calc R U . . .
C4F C 0.5227(5) 0.3240(7) 0.2539(6) 0.148(4) Uani 1 1 d . U . . .
H4F H 0.511319 0.358144 0.254053 0.177 Uiso 1 1 calc R U . . .
C5F C 0.5538(5) 0.3127(7) 0.2218(7) 0.148(4) Uani 1 1 d . U . . .
H5F H 0.563455 0.339163 0.199138 0.178 Uiso 1 1 calc R U . . .
C6F C 0.5703(5) 0.2673(7) 0.2219(6) 0.140(3) Uani 1 1 d . U . . .
C7F C 0.5527(4) 0.2305(6) 0.2501(6) 0.127(3) Uani 1 1 d . U . . .
H7F H 0.561812 0.195566 0.244797 0.153 Uiso 1 1 calc R U . . .
C8F C 0.6458(5) 0.3067(7) 0.1762(8) 0.178(6) Uani 1 1 d . U . . .
H8FA H 0.651821 0.315114 0.140145 0.267 Uiso 1 1 calc R U . . .
H8FB H 0.670504 0.299566 0.194841 0.267 Uiso 1 1 calc R U . . .
H8FC H 0.632185 0.336535 0.192305 0.267 Uiso 1 1 calc R U . . .
N9F N 0.5461(3) 0.2066(4) 0.0532(5) 0.118(3) Uani 1 1 d . U . . .
C10F C 0.5694(4) 0.2179(5) 0.0142(6) 0.128(3) Uani 1 1 d . U . . .
H10F H 0.559254 0.214965 -0.019887 0.153 Uiso 1 1 calc R U . . .
C11F C 0.6086(5) 0.2340(6) 0.0208(6) 0.137(4) Uani 1 1 d . U . . .
H11F H 0.625729 0.237825 -0.008009 0.165 Uiso 1 1 calc R U . . .
C12F C 0.6214(5) 0.2438(6) 0.0684(6) 0.134(3) Uani 1 1 d . U . . .
H12F H 0.648133 0.254379 0.073198 0.161 Uiso 1 1 calc R U . . .
C13F C 0.5968(4) 0.2390(6) 0.1117(6) 0.131(3) Uani 1 1 d . U . . .
C14F C 0.5611(4) 0.2150(5) 0.1001(6) 0.122(3) Uani 1 1 d . U . . .
H14F H 0.545651 0.203251 0.128494 0.147 Uiso 1 1 calc R U . . .
C15F C 0.6399(4) 0.1893(7) 0.2037(5) 0.150(3) Uani 1 1 d D U . . .
H15F H 0.619631 0.160597 0.204597 0.180 Uiso 1 1 calc R U . . .
C16F C 0.6734(4) 0.1707(7) 0.1698(5) 0.155(4) Uani 1 1 d D U . . .
H16K H 0.692168 0.200184 0.165244 0.186 Uiso 1 1 calc R U . . .
H16L H 0.662402 0.162060 0.135408 0.186 Uiso 1 1 calc R U . . .
C17F C 0.6966(5) 0.1227(7) 0.1895(6) 0.159(4) Uani 1 1 d D U . . .
H17K H 0.679549 0.091111 0.186561 0.191 Uiso 1 1 calc R U . . .
H17L H 0.719900 0.117223 0.166981 0.191 Uiso 1 1 calc R U . . .
C18F C 0.7100(5) 0.1272(8) 0.2422(6) 0.172(4) Uani 1 1 d D U . . .
H18K H 0.731643 0.153400 0.243638 0.207 Uiso 1 1 calc R U . . .
H18L H 0.720948 0.092943 0.253298 0.207 Uiso 1 1 calc R U . . .
C19F C 0.6772(5) 0.1438(7) 0.2806(6) 0.176(4) Uani 1 1 d D U . . .
H19K H 0.689005 0.150182 0.315083 0.211 Uiso 1 1 calc R U . . .
H19L H 0.657437 0.115293 0.283928 0.211 Uiso 1 1 calc R U . . .
C20F C 0.6562(5) 0.1963(7) 0.2603(6) 0.164(4) Uani 1 1 d D U . . .
H20K H 0.633970 0.205395 0.283676 0.197 Uiso 1 1 calc R U . . .
H20L H 0.675394 0.225679 0.261059 0.197 Uiso 1 1 calc R U . . .
Si1G Si 0.60509(11) 0.00211(16) 0.32738(14) 0.1207(10) Uani 1 1 d . U . . .
N2G N 0.5534(3) 0.1444(5) 0.3443(4) 0.126(3) Uani 1 1 d . U . . .
C3G C 0.5769(5) 0.1736(7) 0.3758(6) 0.137(3) Uani 1 1 d . U . . .
H3G H 0.569620 0.208634 0.384371 0.164 Uiso 1 1 calc R U . . .
C4G C 0.6107(5) 0.1529(6) 0.3948(6) 0.141(4) Uani 1 1 d D U . . .
H4G H 0.627255 0.174090 0.415941 0.169 Uiso 1 1 calc R U . . .
C5G C 0.6226(5) 0.0981(6) 0.3838(6) 0.138(3) Uani 1 1 d D U . . .
H5G H 0.644270 0.081852 0.400856 0.165 Uiso 1 1 calc R U . . .
C6G C 0.5986(4) 0.0700(6) 0.3444(5) 0.128(3) Uani 1 1 d . U . . .
C7G C 0.5620(4) 0.0980(6) 0.3291(6) 0.126(3) Uani 1 1 d . U . . .
H7G H 0.543896 0.080536 0.306849 0.152 Uiso 1 1 calc R U . . .
C8G C 0.5971(4) -0.0055(6) 0.2576(5) 0.129(4) Uani 1 1 d . U . . .
H8GA H 0.599999 -0.042588 0.248096 0.193 Uiso 1 1 calc R U . . .
H8GB H 0.616691 0.015572 0.238775 0.193 Uiso 1 1 calc R U . . .
H8GC H 0.570400 0.006586 0.248706 0.193 Uiso 1 1 calc R U . . .
N9G N 0.5239(3) -0.1146(4) 0.3649(4) 0.123(3) Uani 1 1 d . U . . .
C10G C 0.5147(4) -0.1026(6) 0.4101(5) 0.124(3) Uani 1 1 d . U . . .
H10G H 0.497029 -0.125464 0.427788 0.149 Uiso 1 1 calc R U . . .
C11G C 0.5284(4) -0.0575(5) 0.4371(6) 0.128(3) Uani 1 1 d . U . . .
H11G H 0.519774 -0.049551 0.471094 0.154 Uiso 1 1 calc R U . . .
C12G C 0.5548(4) -0.0261(5) 0.4110(6) 0.128(3) Uani 1 1 d . U . . .
H12G H 0.566032 0.003625 0.427750 0.153 Uiso 1 1 calc R U . . .
C13G C 0.5654(4) -0.0375(5) 0.3598(5) 0.118(3) Uani 1 1 d . U . . .
C14G C 0.5489(4) -0.0804(5) 0.3389(5) 0.117(3) Uani 1 1 d . U . . .
H14G H 0.554835 -0.087975 0.303821 0.140 Uiso 1 1 calc R U . . .
C15G C 0.6523(4) -0.0235(5) 0.3506(6) 0.137(3) Uani 1 1 d D U . . .
H15G H 0.653590 -0.016089 0.388436 0.164 Uiso 1 1 calc R U . . .
C16G C 0.6880(4) 0.0041(6) 0.3255(6) 0.148(4) Uani 1 1 d D U . . .
H16M H 0.687719 0.041903 0.334768 0.178 Uiso 1 1 calc R U . . .
H16N H 0.685912 0.001416 0.287443 0.178 Uiso 1 1 calc R U . . .
C17G C 0.7276(4) -0.0206(6) 0.3433(7) 0.152(4) Uani 1 1 d D U . . .
H17M H 0.749719 -0.003948 0.324170 0.182 Uiso 1 1 calc R U . . .
H17N H 0.731516 -0.013254 0.380479 0.182 Uiso 1 1 calc R U . . .
C18G C 0.7289(4) -0.0764(6) 0.3351(7) 0.166(4) Uani 1 1 d D U . . .
H18M H 0.754771 -0.090069 0.346965 0.200 Uiso 1 1 calc R U . . .
H18N H 0.726609 -0.083645 0.297664 0.200 Uiso 1 1 calc R U . . .
C19G C 0.6958(4) -0.1051(6) 0.3636(7) 0.163(4) Uani 1 1 d D U . . .
H19M H 0.698562 -0.100172 0.401375 0.196 Uiso 1 1 calc R U . . .
H19N H 0.696789 -0.143280 0.356031 0.196 Uiso 1 1 calc R U . . .
C20G C 0.6551(4) -0.0810(5) 0.3442(7) 0.154(4) Uani 1 1 d D U . . .
H20M H 0.651608 -0.089679 0.307239 0.185 Uiso 1 1 calc R U . . .
H20N H 0.633103 -0.097698 0.363499 0.185 Uiso 1 1 calc R U . . .
Si1H Si 0.39372(10) -0.00755(16) 0.04472(14) 0.1163(10) Uani 1 1 d . U . . .
N2H N 0.4386(3) 0.1401(5) 0.0255(4) 0.121(3) Uani 1 1 d . U . . .
C3H C 0.4133(4) 0.1659(6) -0.0047(5) 0.124(3) Uani 1 1 d . U . . .
H3H H 0.417567 0.201666 -0.013998 0.149 Uiso 1 1 calc R U . . .
C4H C 0.3796(4) 0.1374(6) -0.0225(5) 0.125(3) Uani 1 1 d . U . . .
H4H H 0.360688 0.154716 -0.043728 0.150 Uiso 1 1 calc R U . . .
C5H C 0.3743(4) 0.0904(6) -0.0109(5) 0.122(3) Uani 1 1 d . U . . .
H5H H 0.352546 0.072106 -0.025777 0.147 Uiso 1 1 calc R U . . .
C6H C 0.4000(4) 0.0625(6) 0.0243(5) 0.120(3) Uani 1 1 d . U . . .
C7H C 0.4310(4) 0.0895(6) 0.0388(5) 0.116(3) Uani 1 1 d . U . . .
H7H H 0.449674 0.072342 0.060349 0.140 Uiso 1 1 calc R U . . .
C8H C 0.4023(4) -0.0155(6) 0.1145(5) 0.135(4) Uani 1 1 d . U . . .
H8HA H 0.379737 -0.001122 0.133683 0.203 Uiso 1 1 calc R U . . .
H8HB H 0.426478 0.003337 0.124401 0.203 Uiso 1 1 calc R U . . .
H8HC H 0.405284 -0.052953 0.122657 0.203 Uiso 1 1 calc R U . . .
N9H N 0.4822(3) -0.1141(4) 0.0067(4) 0.119(3) Uani 1 1 d . U . . .
C10H C 0.4909(4) -0.0999(6) -0.0432(5) 0.128(3) Uani 1 1 d . U . . .
H10H H 0.510594 -0.119314 -0.061161 0.154 Uiso 1 1 calc R U . . .
C11H C 0.4722(4) -0.0583(6) -0.0690(6) 0.124(3) Uani 1 1 d . U . . .
H11H H 0.479205 -0.049582 -0.103426 0.149 Uiso 1 1 calc R U . . .
C12H C 0.4434(4) -0.0304(5) -0.0432(5) 0.116(3) Uani 1 1 d . U . . .
H12H H 0.429573 -0.002605 -0.059845 0.140 Uiso 1 1 calc R U . . .
C13H C 0.4348(4) -0.0440(5) 0.0090(5) 0.115(3) Uani 1 1 d . U . . .
C14H C 0.4546(4) -0.0863(5) 0.0318(5) 0.115(3) Uani 1 1 d . U . . .
H14H H 0.448208 -0.095713 0.066333 0.138 Uiso 1 1 calc R U . . .
C15H C 0.3451(4) -0.0352(6) 0.0243(7) 0.150(3) Uani 1 1 d D U . . .
H15H H 0.343276 -0.028463 -0.013659 0.180 Uiso 1 1 calc R U . . .
C16H C 0.3094(3) -0.0074(6) 0.0483(7) 0.163(4) Uani 1 1 d D U . . .
H16O H 0.312506 -0.007893 0.086309 0.196 Uiso 1 1 calc R U . . .
H16P H 0.309777 0.029892 0.037225 0.196 Uiso 1 1 calc R U . . .
C17H C 0.2691(4) -0.0304(6) 0.0350(8) 0.176(4) Uani 1 1 d D U . . .
H17O H 0.248442 -0.013031 0.056044 0.211 Uiso 1 1 calc R U . . .
H17P H 0.263159 -0.023760 -0.001831 0.211 Uiso 1 1 calc R U . . .
C18H C 0.2685(5) -0.0869(7) 0.0448(8) 0.188(5) Uani 1 1 d D U . . .
H18O H 0.242728 -0.101133 0.033058 0.226 Uiso 1 1 calc R U . . .
H18P H 0.270324 -0.092775 0.082506 0.226 Uiso 1 1 calc R U . . .
C19H C 0.3013(4) -0.1170(7) 0.0186(8) 0.180(5) Uani 1 1 d D U . . .
H19O H 0.296779 -0.116757 -0.019196 0.216 Uiso 1 1 calc R U . . .
H19P H 0.300647 -0.154063 0.030321 0.216 Uiso 1 1 calc R U . . .
C20H C 0.3435(4) -0.0932(6) 0.0303(8) 0.168(4) Uani 1 1 d D U . . .
H20O H 0.351119 -0.102448 0.066020 0.201 Uiso 1 1 calc R U . . .
H20P H 0.363041 -0.109394 0.006659 0.201 Uiso 1 1 calc R U . . .
N1N N 0.4836(5) 0.2369(8) 0.9062(8) 0.245(7) Uani 1 1 d D U . . .
O2N O 0.4536(5) 0.2206(8) 0.8839(7) 0.279(7) Uani 1 1 d D U . . .
O3N O 0.5144(5) 0.2080(7) 0.9014(7) 0.253(6) Uani 1 1 d D U . . .
O4N O 0.4801(5) 0.2596(5) 0.9476(5) 0.231(6) Uani 1 1 d D U . . .
N5N N 0.4952(6) 0.2328(7) 0.4476(7) 0.166(4) Uani 1 1 d . U . A -1
O6N O 0.5044(5) 0.2661(5) 0.4136(5) 0.173(4) Uani 1 1 d . U . A -1
O7N O 0.4650(5) 0.2155(5) 0.4666(5) 0.178(4) Uani 1 1 d . U . A -1
O8N O 0.5231(4) 0.2080(5) 0.4733(5) 0.187(4) Uani 1 1 d . U . A -1
N6 N 0.5585(11) 0.1522(14) 0.5727(15) 0.280(18) Uani 0.354(14) 1 d D U P B -2
O25 O 0.5822(14) 0.153(2) 0.5359(17) 0.283(19) Uani 0.354(14) 1 d D U P B -2
O24 O 0.5657(16) 0.178(2) 0.6117(18) 0.293(19) Uani 0.354(14) 1 d D U P B -2
O23 O 0.5311(14) 0.1196(19) 0.573(2) 0.285(19) Uani 0.354(14) 1 d D U P B -2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
N7 O10 1.243(13) . ?
N7 O9 1.247(13) . ?
N7 O8 1.250(13) . ?
N10 O18 1.227(12) . ?
N10 O17 1.237(12) . ?
N10 O19 1.243(12) . ?
N8 O21 1.230(12) . ?
N8 O22 1.232(13) . ?
N8 O20 1.242(12) . ?
N1 O2 1.279(12) . ?
N1 O3 1.306(12) . ?
N1 O1 1.351(12) . ?
N2 O12 1.231(10) . ?
N2 O11 1.252(10) . ?
N2 O13 1.279(10) . ?
N4 O15 1.211(10) . ?
N4 O16 1.239(11) . ?
N4 O14 1.270(11) . ?
Pd1 N2C 2.001(13) . ?
Pd1 N2A 2.030(11) . ?
Pd1 N2B 2.034(12) . ?
Pd1 N9C 2.037(12) 2_665 ?
Pd2 N9D 1.994(11) 2_665 ?
Pd2 N9A 2.013(11) . ?
Pd2 N9B 2.042(10) . ?
Pd2 N2D 2.067(10) . ?
Pd3 N2E 2.012(12) . ?
Pd3 N9G 2.013(12) 2_655 ?
Pd3 N2G 2.038(12) . ?
Pd3 N2F 2.043(12) . ?
N3 O7 1.224(6) 2_665 ?
N3 O7 1.224(6) . ?
N3 O5 1.262(10) . ?
Pd4 N9E 1.989(11) . ?
Pd4 N9H 1.995(11) 2_655 ?
Pd4 N9F 2.019(11) . ?
Pd4 N2H 2.055(11) . ?
O4 N5 1.217(6) . ?
Si1A C13A 1.851(15) . ?
Si1A C8A 1.864(13) . ?
Si1A C4A 1.886(13) . ?
Si1A C15A 1.897(15) . ?
N2A C3A 1.327(15) . ?
N2A C7A 1.375(15) . ?
C3A C4A 1.484(18) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.338(16) . ?
C5A C6A 1.410(18) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.430(18) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
N9A C10A 1.268(15) . ?
N9A C14A 1.333(16) . ?
C10A C11A 1.454(18) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.409(19) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.419(18) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.444(18) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.44(2) . ?
C15A C20A 1.64(2) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.54(2) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.484(12) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.491(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.60(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
Si1B C15B 1.818(14) . ?
Si1B C6B 1.821(15) . ?
Si1B C8B 1.866(14) . ?
Si1B C13B 1.879(14) . ?
N2B C7B 1.324(16) . ?
N2B C3B 1.433(17) . ?
C3B C4B 1.289(19) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.47(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.527(18) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.371(18) . ?
C7B H7B 0.9500 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
N9B C14B 1.315(15) . ?
N9B C10B 1.379(16) . ?
C10B C11B 1.292(17) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.333(18) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.401(19) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.378(17) . ?
C14B H14B 0.9500 . ?
C15B C20B 1.496(15) . ?
C15B C16B 1.537(15) . ?
C15B H15B 1.0000 . ?
C16B C17B 1.491(16) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.412(16) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.535(17) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.576(15) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
Si1C C15C 1.809(18) . ?
Si1C C13C 1.837(16) . ?
Si1C C6C 1.844(17) . ?
Si1C C8C 1.913(17) . ?
N2C C3C 1.362(17) . ?
N2C C7C 1.456(18) . ?
C3C C4C 1.38(2) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.47(2) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.39(2) . ?
C5C H5C 0.9500 . ?
N5 O6 1.250(10) . ?
C6C C7C 1.42(2) . ?
C7C H7C 0.9500 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
N9C C14C 1.295(16) . ?
N9C C10C 1.346(17) . ?
C10C C11C 1.46(2) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.361(19) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.415(19) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.453(19) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.524(11) . ?
C15C C20C 1.531(18) . ?
C15C H15C 1.0000 . ?
C16C C17C 1.496(11) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C C18C 1.444(18) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.543(19) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C C20C 1.603(18) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
Si1D C15D 1.843(14) . ?
Si1D C8D 1.862(14) . ?
Si1D C6D 1.873(14) . ?
Si1D C13D 1.942(14) . ?
N2D C3D 1.289(14) . ?
N2D C7D 1.323(15) . ?
C3D C4D 1.380(17) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.291(17) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.420(17) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.362(17) . ?
C7D H7D 0.9500 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
N9D C14D 1.303(15) . ?
N9D C10D 1.340(16) . ?
C10D C11D 1.333(18) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.340(19) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.345(19) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.391(18) . ?
C14D H14D 0.9500 . ?
C15D C20D 1.497(14) . ?
C15D C16D 1.566(15) . ?
C15D H15D 1.0000 . ?
C16D C17D 1.543(16) . ?
C16D H16G 0.9900 . ?
C16D H16H 0.9900 . ?
C17D C18D 1.451(15) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C18D C19D 1.512(16) . ?
C18D H18G 0.9900 . ?
C18D H18H 0.9900 . ?
C19D C20D 1.604(16) . ?
C19D H19G 0.9900 . ?
C19D H19H 0.9900 . ?
C20D H20G 0.9900 . ?
C20D H20H 0.9900 . ?
Si1E C15E 1.820(16) . ?
Si1E C6E 1.849(17) . ?
Si1E C13E 1.917(16) . ?
Si1E C8E 1.924(15) . ?
N2E C7E 1.358(17) . ?
N2E C3E 1.401(16) . ?
C3E C4E 1.332(19) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.40(2) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.370(19) . ?
C5E H5E 0.9500 . ?
C6E C7E 1.38(2) . ?
C7E H7E 0.9500 . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
N9E C10E 1.348(15) . ?
N9E C14E 1.435(17) . ?
C10E C11E 1.406(19) . ?
C10E H10E 0.9500 . ?
C11E C12E 1.40(2) . ?
C11E H11E 0.9500 . ?
C12E C13E 1.46(2) . ?
C12E H12E 0.9500 . ?
C13E C14E 1.373(18) . ?
C14E H14E 0.9500 . ?
C15E C20E 1.521(16) . ?
C15E C16E 1.565(15) . ?
C15E H15E 1.0000 . ?
C16E C17E 1.561(16) . ?
C16E H16I 0.9900 . ?
C16E H16J 0.9900 . ?
C17E C18E 1.451(17) . ?
C17E H17I 0.9900 . ?
C17E H17J 0.9900 . ?
C18E C19E 1.533(16) . ?
C18E H18I 0.9900 . ?
C18E H18J 0.9900 . ?
C19E C20E 1.614(17) . ?
C19E H19I 0.9900 . ?
C19E H19J 0.9900 . ?
C20E H20I 0.9900 . ?
C20E H20J 0.9900 . ?
Si1F C8F 1.782(17) . ?
Si1F C13F 1.861(17) . ?
Si1F C15F 1.878(16) . ?
Si1F C6F 1.922(16) . ?
N2F C7F 1.326(16) . ?
N2F C3F 1.353(16) . ?
C3F C4F 1.398(19) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.37(2) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.28(2) . ?
C5F H5F 0.9500 . ?
C6F C7F 1.327(19) . ?
C7F H7F 0.9500 . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
N9F C10F 1.313(16) . ?
N9F C14F 1.331(17) . ?
C10F C11F 1.39(2) . ?
C10F H10F 0.9500 . ?
C11F C12F 1.33(2) . ?
C11F H11F 0.9500 . ?
C12F C13F 1.401(19) . ?
C12F H12F 0.9500 . ?
C13F C14F 1.384(19) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.506(15) . ?
C15F C20F 1.577(16) . ?
C15F H15F 1.0000 . ?
C16F C17F 1.538(16) . ?
C16F H16K 0.9900 . ?
C16F H16L 0.9900 . ?
C17F C18F 1.441(16) . ?
C17F H17K 0.9900 . ?
C17F H17L 0.9900 . ?
C18F C19F 1.545(16) . ?
C18F H18K 0.9900 . ?
C18F H18L 0.9900 . ?
C19F C20F 1.600(17) . ?
C19F H19K 0.9900 . ?
C19F H19L 0.9900 . ?
C20F H20K 0.9900 . ?
C20F H20L 0.9900 . ?
Si1G C6G 1.796(15) . ?
Si1G C15G 1.823(14) . ?
Si1G C8G 1.838(13) . ?
Si1G C13G 1.875(14) . ?
N2G C7G 1.275(16) . ?
N2G C3G 1.359(17) . ?
C3G C4G 1.35(2) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.476(17) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.486(19) . ?
C5G H5G 0.9500 . ?
C6G C7G 1.479(19) . ?
C7G H7G 0.9500 . ?
C8G H8GA 0.9800 . ?
C8G H8GB 0.9800 . ?
C8G H8GC 0.9800 . ?
N9G C10G 1.248(15) . ?
N9G C14G 1.388(16) . ?
C10G C11G 1.420(19) . ?
C10G H10G 0.9500 . ?
C11G C12G 1.376(18) . ?
C11G H11G 0.9500 . ?
C12G C13G 1.403(19) . ?
C12G H12G 0.9500 . ?
C13G C14G 1.338(17) . ?
C14G H14G 0.9500 . ?
C15G C20G 1.473(15) . ?
C15G C16G 1.540(15) . ?
C15G H15G 1.0000 . ?
C16G C17G 1.548(15) . ?
C16G H16M 0.9900 . ?
C16G H16N 0.9900 . ?
C17G C18G 1.433(15) . ?
C17G H17M 0.9900 . ?
C17G H17N 0.9900 . ?
C18G C19G 1.527(16) . ?
C18G H18M 0.9900 . ?
C18G H18N 0.9900 . ?
C19G C20G 1.587(16) . ?
C19G H19M 0.9900 . ?
C19G H19N 0.9900 . ?
C20G H20M 0.9900 . ?
C20G H20N 0.9900 . ?
Si1H C8H 1.843(14) . ?
Si1H C15H 1.861(14) . ?
Si1H C6H 1.870(15) . ?
Si1H C13H 1.907(13) . ?
N2H C3H 1.331(16) . ?
N2H C7H 1.354(16) . ?
C3H C4H 1.427(19) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.246(17) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.443(17) . ?
C5H H5H 0.9500 . ?
C6H C7H 1.306(17) . ?
C7H H7H 0.9500 . ?
C8H H8HA 0.9800 . ?
C8H H8HB 0.9800 . ?
C8H H8HC 0.9800 . ?
N9H C14H 1.340(15) . ?
N9H C10H 1.372(16) . ?
C10H C11H 1.401(18) . ?
C10H H10H 0.9500 . ?
C11H C12H 1.376(18) . ?
C11H H11H 0.9500 . ?
C12H C13H 1.425(17) . ?
C12H H12H 0.9500 . ?
C13H C14H 1.398(17) . ?
C14H H14H 0.9500 . ?
C15H C20H 1.483(16) . ?
C15H C16H 1.531(15) . ?
C15H H15H 1.0000 . ?
C16H C17H 1.521(15) . ?
C16H H16O 0.9900 . ?
C16H H16P 0.9900 . ?
C17H C18H 1.456(16) . ?
C17H H17O 0.9900 . ?
C17H H17P 0.9900 . ?
C18H C19H 1.510(17) . ?
C18H H18O 0.9900 . ?
C18H H18P 0.9900 . ?
C19H C20H 1.576(16) . ?
C19H H19O 0.9900 . ?
C19H H19P 0.9900 . ?
C20H H20O 0.9900 . ?
C20H H20P 0.9900 . ?
N1N O4N 1.222(12) . ?
N1N O2N 1.241(12) . ?
N1N O3N 1.277(12) . ?
N5N O7N 1.21(2) . ?
N5N O6N 1.26(2) . ?
N5N O8N 1.31(2) . ?
N6 O24 1.225(13) . ?
N6 O25 1.242(13) . ?
N6 O23 1.243(13) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O10 N7 O9 119.5(15) . . ?
O10 N7 O8 116.9(15) . . ?
O9 N7 O8 116.9(15) . . ?
O18 N10 O17 119.8(14) . . ?
O18 N10 O19 118.7(14) . . ?
O17 N10 O19 120.0(14) . . ?
O21 N8 O22 119.0(14) . . ?
O21 N8 O20 121.4(15) . . ?
O22 N8 O20 119.5(14) . . ?
O2 N1 O3 112.3(8) . . ?
O2 N1 O1 112.1(8) . . ?
O3 N1 O1 133.5(9) . . ?
O12 N2 O11 114.5(12) . . ?
O12 N2 O13 114.6(11) . . ?
O11 N2 O13 110.7(11) . . ?
O15 N4 O16 120.3(13) . . ?
O15 N4 O14 115.7(11) . . ?
O16 N4 O14 115.7(12) . . ?
N2C Pd1 N2A 177.1(5) . . ?
N2C Pd1 N2B 92.5(5) . . ?
N2A Pd1 N2B 87.1(5) . . ?
N2C Pd1 N9C 90.1(5) . 2_665 ?
N2A Pd1 N9C 90.3(5) . 2_665 ?
N2B Pd1 N9C 177.2(5) . 2_665 ?
N9D Pd2 N9A 92.1(4) 2_665 . ?
N9D Pd2 N9B 179.0(4) 2_665 . ?
N9A Pd2 N9B 87.7(4) . . ?
N9D Pd2 N2D 91.2(4) 2_665 . ?
N9A Pd2 N2D 175.2(4) . . ?
N9B Pd2 N2D 89.1(4) . . ?
N2E Pd3 N9G 90.0(5) . 2_655 ?
N2E Pd3 N2G 175.5(5) . . ?
N9G Pd3 N2G 86.2(5) 2_655 . ?
N2E Pd3 N2F 90.6(5) . . ?
N9G Pd3 N2F 177.9(4) 2_655 . ?
N2G Pd3 N2F 93.2(5) . . ?
O7 N3 O7 124.4(11) 2_665 . ?
O7 N3 O5 117.8(5) 2_665 . ?
O7 N3 O5 117.8(5) . . ?
N9E Pd4 N9H 175.7(4) . 2_655 ?
N9E Pd4 N9F 90.9(5) . . ?
N9H Pd4 N9F 88.9(4) 2_655 . ?
N9E Pd4 N2H 93.0(4) . . ?
N9H Pd4 N2H 87.3(4) 2_655 . ?
N9F Pd4 N2H 175.5(5) . . ?
C13A Si1A C8A 110.9(6) . . ?
C13A Si1A C4A 102.5(6) . . ?
C8A Si1A C4A 109.2(6) . . ?
C13A Si1A C15A 109.6(7) . . ?
C8A Si1A C15A 114.6(7) . . ?
C4A Si1A C15A 109.4(6) . . ?
C3A N2A C7A 124.3(12) . . ?
C3A N2A Pd1 116.3(9) . . ?
C7A N2A Pd1 119.1(9) . . ?
N2A C3A C4A 120.2(12) . . ?
N2A C3A H3A 119.9 . . ?
C4A C3A H3A 119.9 . . ?
C5A C4A C3A 114.9(12) . . ?
C5A C4A Si1A 125.6(11) . . ?
C3A C4A Si1A 117.9(10) . . ?
C4A C5A C6A 124.8(13) . . ?
C4A C5A H5A 117.6 . . ?
C6A C5A H5A 117.6 . . ?
C5A C6A C7A 118.3(13) . . ?
C5A C6A H6A 120.9 . . ?
C7A C6A H6A 120.9 . . ?
N2A C7A C6A 116.9(12) . . ?
N2A C7A H7A 121.5 . . ?
C6A C7A H7A 121.5 . . ?
Si1A C8A H8AA 109.5 . . ?
Si1A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
Si1A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C10A N9A C14A 120.7(12) . . ?
C10A N9A Pd2 120.3(10) . . ?
C14A N9A Pd2 118.8(8) . . ?
N9A C10A C11A 119.2(14) . . ?
N9A C10A H10A 120.4 . . ?
C11A C10A H10A 120.4 . . ?
C12A C11A C10A 122.8(13) . . ?
C12A C11A H11A 118.6 . . ?
C10A C11A H11A 118.6 . . ?
C11A C12A C13A 116.3(14) . . ?
C11A C12A H12A 121.9 . . ?
C13A C12A H12A 121.9 . . ?
C12A C13A C14A 115.3(13) . . ?
C12A C13A Si1A 125.3(11) . . ?
C14A C13A Si1A 119.4(10) . . ?
N9A C14A C13A 125.8(12) . . ?
N9A C14A H14A 117.1 . . ?
C13A C14A H14A 117.1 . . ?
C16A C15A C20A 103.3(14) . . ?
C16A C15A Si1A 113.5(11) . . ?
C20A C15A Si1A 107.7(10) . . ?
C16A C15A H15A 110.7 . . ?
C20A C15A H15A 110.7 . . ?
Si1A C15A H15A 110.7 . . ?
C15A C16A C17A 113.3(15) . . ?
C15A C16A H16A 108.9 . . ?
C17A C16A H16A 108.9 . . ?
C15A C16A H16B 108.9 . . ?
C17A C16A H16B 108.9 . . ?
H16A C16A H16B 107.7 . . ?
C18A C17A C16A 109.4(15) . . ?
C18A C17A H17A 109.8 . . ?
C16A C17A H17A 109.8 . . ?
C18A C17A H17B 109.8 . . ?
C16A C17A H17B 109.8 . . ?
H17A C17A H17B 108.2 . . ?
C17A C18A C19A 115.4(18) . . ?
C17A C18A H18A 108.4 . . ?
C19A C18A H18A 108.4 . . ?
C17A C18A H18B 108.4 . . ?
C19A C18A H18B 108.4 . . ?
H18A C18A H18B 107.5 . . ?
C18A C19A C20A 102.8(14) . . ?
C18A C19A H19A 111.2 . . ?
C20A C19A H19A 111.2 . . ?
C18A C19A H19B 111.2 . . ?
C20A C19A H19B 111.2 . . ?
H19A C19A H19B 109.1 . . ?
C19A C20A C15A 103.6(15) . . ?
C19A C20A H20A 111.0 . . ?
C15A C20A H20A 111.0 . . ?
C19A C20A H20B 111.0 . . ?
C15A C20A H20B 111.0 . . ?
H20A C20A H20B 109.0 . . ?
C15B Si1B C6B 112.4(7) . . ?
C15B Si1B C8B 111.8(7) . . ?
C6B Si1B C8B 109.9(7) . . ?
C15B Si1B C13B 106.9(6) . . ?
C6B Si1B C13B 106.9(6) . . ?
C8B Si1B C13B 108.7(6) . . ?
C7B N2B C3B 119.8(12) . . ?
C7B N2B Pd1 121.4(9) . . ?
C3B N2B Pd1 118.0(9) . . ?
C4B C3B N2B 120.6(15) . . ?
C4B C3B H3B 119.7 . . ?
N2B C3B H3B 119.7 . . ?
C3B C4B C5B 121.7(14) . . ?
C3B C4B H4B 119.2 . . ?
C5B C4B H4B 119.2 . . ?
C4B C5B C6B 117.4(13) . . ?
C4B C5B H5B 121.3 . . ?
C6B C5B H5B 121.3 . . ?
C7B C6B C5B 113.6(13) . . ?
C7B C6B Si1B 123.5(10) . . ?
C5B C6B Si1B 122.8(10) . . ?
N2B C7B C6B 126.6(13) . . ?
N2B C7B H7B 116.7 . . ?
C6B C7B H7B 116.7 . . ?
Si1B C8B H8BA 109.5 . . ?
Si1B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
Si1B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C14B N9B C10B 119.2(12) . . ?
C14B N9B Pd2 118.7(9) . . ?
C10B N9B Pd2 122.1(9) . . ?
C11B C10B N9B 119.1(14) . . ?
C11B C10B H10B 120.4 . . ?
N9B C10B H10B 120.4 . . ?
C10B C11B C12B 122.0(14) . . ?
C10B C11B H11B 119.0 . . ?
C12B C11B H11B 119.0 . . ?
C11B C12B C13B 122.2(13) . . ?
C11B C12B H12B 118.9 . . ?
C13B C12B H12B 118.9 . . ?
C14B C13B C12B 112.9(13) . . ?
C14B C13B Si1B 123.8(11) . . ?
C12B C13B Si1B 122.7(10) . . ?
N9B C14B C13B 124.3(13) . . ?
N9B C14B H14B 117.8 . . ?
C13B C14B H14B 117.8 . . ?
C20B C15B C16B 110.9(12) . . ?
C20B C15B Si1B 117.6(10) . . ?
C16B C15B Si1B 113.2(9) . . ?
C20B C15B H15B 104.6 . . ?
C16B C15B H15B 104.6 . . ?
Si1B C15B H15B 104.6 . . ?
C17B C16B C15B 116.7(13) . . ?
C17B C16B H16C 108.1 . . ?
C15B C16B H16C 108.1 . . ?
C17B C16B H16D 108.1 . . ?
C15B C16B H16D 108.1 . . ?
H16C C16B H16D 107.3 . . ?
C18B C17B C16B 111.9(13) . . ?
C18B C17B H17C 109.2 . . ?
C16B C17B H17C 109.2 . . ?
C18B C17B H17D 109.2 . . ?
C16B C17B H17D 109.2 . . ?
H17C C17B H17D 107.9 . . ?
C17B C18B C19B 112.9(14) . . ?
C17B C18B H18C 109.0 . . ?
C19B C18B H18C 109.0 . . ?
C17B C18B H18D 109.0 . . ?
C19B C18B H18D 109.0 . . ?
H18C C18B H18D 107.8 . . ?
C18B C19B C20B 110.8(12) . . ?
C18B C19B H19C 109.5 . . ?
C20B C19B H19C 109.5 . . ?
C18B C19B H19D 109.5 . . ?
C20B C19B H19D 109.5 . . ?
H19C C19B H19D 108.1 . . ?
C15B C20B C19B 111.3(11) . . ?
C15B C20B H20C 109.4 . . ?
C19B C20B H20C 109.4 . . ?
C15B C20B H20D 109.4 . . ?
C19B C20B H20D 109.4 . . ?
H20C C20B H20D 108.0 . . ?
C15C Si1C C13C 110.2(8) . . ?
C15C Si1C C6C 107.8(8) . . ?
C13C Si1C C6C 109.3(7) . . ?
C15C Si1C C8C 115.1(9) . . ?
C13C Si1C C8C 111.3(8) . . ?
C6C Si1C C8C 102.8(9) . . ?
C3C N2C C7C 119.0(13) . . ?
C3C N2C Pd1 123.2(11) . . ?
C7C N2C Pd1 117.5(10) . . ?
N2C C3C C4C 123.6(16) . . ?
N2C C3C H3C 118.2 . . ?
C4C C3C H3C 118.2 . . ?
C3C C4C C5C 116.1(15) . . ?
C3C C4C H4C 122.0 . . ?
C5C C4C H4C 122.0 . . ?
C6C C5C C4C 123.0(15) . . ?
C6C C5C H5C 118.5 . . ?
C4C C5C H5C 118.5 . . ?
O4 N5 O4 124.6(11) . 2_665 ?
O4 N5 O6 117.7(5) . . ?
O4 N5 O6 117.7(5) 2_665 . ?
C5C C6C C7C 117.3(15) . . ?
C5C C6C Si1C 122.9(13) . . ?
C7C C6C Si1C 119.8(13) . . ?
C6C C7C N2C 120.6(14) . . ?
C6C C7C H7C 119.7 . . ?
N2C C7C H7C 119.7 . . ?
Si1C C8C H8CA 109.5 . . ?
Si1C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
Si1C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C14C N9C C10C 119.8(13) . . ?
C14C N9C Pd1 122.3(10) . 2_665 ?
C10C N9C Pd1 117.8(10) . 2_665 ?
N9C C10C C11C 122.8(14) . . ?
N9C C10C H10C 118.6 . . ?
C11C C10C H10C 118.6 . . ?
C12C C11C C10C 115.6(15) . . ?
C12C C11C H11C 122.2 . . ?
C10C C11C H11C 122.2 . . ?
C11C C12C C13C 122.8(15) . . ?
C11C C12C H12C 118.6 . . ?
C13C C12C H12C 118.6 . . ?
C12C C13C C14C 115.5(14) . . ?
C12C C13C Si1C 123.5(12) . . ?
C14C C13C Si1C 120.9(12) . . ?
N9C C14C C13C 123.2(14) . . ?
N9C C14C H14C 118.4 . . ?
C13C C14C H14C 118.4 . . ?
C16C C15C C20C 109.5(15) . . ?
C16C C15C Si1C 116.7(13) . . ?
C20C C15C Si1C 110.8(13) . . ?
C16C C15C H15C 106.4 . . ?
C20C C15C H15C 106.4 . . ?
Si1C C15C H15C 106.4 . . ?
C17C C16C C15C 112.9(15) . . ?
C17C C16C H16E 109.0 . . ?
C15C C16C H16E 109.0 . . ?
C17C C16C H16F 109.0 . . ?
C15C C16C H16F 109.0 . . ?
H16E C16C H16F 107.8 . . ?
C18C C17C C16C 109.3(16) . . ?
C18C C17C H17E 109.8 . . ?
C16C C17C H17E 109.8 . . ?
C18C C17C H17F 109.8 . . ?
C16C C17C H17F 109.8 . . ?
H17E C17C H17F 108.3 . . ?
C17C C18C C19C 111.5(18) . . ?
C17C C18C H18E 109.3 . . ?
C19C C18C H18E 109.3 . . ?
C17C C18C H18F 109.3 . . ?
C19C C18C H18F 109.3 . . ?
H18E C18C H18F 108.0 . . ?
C18C C19C C20C 108.3(17) . . ?
C18C C19C H19E 110.0 . . ?
C20C C19C H19E 110.0 . . ?
C18C C19C H19F 110.0 . . ?
C20C C19C H19F 110.0 . . ?
H19E C19C H19F 108.4 . . ?
C15C C20C C19C 105.3(15) . . ?
C15C C20C H20E 110.7 . . ?
C19C C20C H20E 110.7 . . ?
C15C C20C H20F 110.7 . . ?
C19C C20C H20F 110.7 . . ?
H20E C20C H20F 108.8 . . ?
C15D Si1D C8D 111.4(7) . . ?
C15D Si1D C6D 107.9(6) . . ?
C8D Si1D C6D 111.0(6) . . ?
C15D Si1D C13D 110.7(6) . . ?
C8D Si1D C13D 108.7(7) . . ?
C6D Si1D C13D 107.0(6) . . ?
C3D N2D C7D 120.9(11) . . ?
C3D N2D Pd2 117.5(9) . . ?
C7D N2D Pd2 121.4(8) . . ?
N2D C3D C4D 119.0(13) . . ?
N2D C3D H3D 120.5 . . ?
C4D C3D H3D 120.5 . . ?
C5D C4D C3D 121.8(13) . . ?
C5D C4D H4D 119.1 . . ?
C3D C4D H4D 119.1 . . ?
C4D C5D C6D 120.3(13) . . ?
C4D C5D H5D 119.9 . . ?
C6D C5D H5D 119.9 . . ?
C7D C6D C5D 114.4(12) . . ?
C7D C6D Si1D 124.1(10) . . ?
C5D C6D Si1D 121.4(10) . . ?
N2D C7D C6D 123.5(12) . . ?
N2D C7D H7D 118.3 . . ?
C6D C7D H7D 118.3 . . ?
Si1D C8D H8DA 109.5 . . ?
Si1D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
Si1D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C14D N9D C10D 115.1(12) . . ?
C14D N9D Pd2 119.4(10) . 2_665 ?
C10D N9D Pd2 125.6(9) . 2_665 ?
C11D C10D N9D 124.4(13) . . ?
C11D C10D H10D 117.8 . . ?
N9D C10D H10D 117.8 . . ?
C10D C11D C12D 116.3(15) . . ?
C10D C11D H11D 121.8 . . ?
C12D C11D H11D 121.8 . . ?
C11D C12D C13D 123.7(14) . . ?
C11D C12D H12D 118.2 . . ?
C13D C12D H12D 118.2 . . ?
C12D C13D C14D 113.0(13) . . ?
C12D C13D Si1D 122.5(11) . . ?
C14D C13D Si1D 123.9(11) . . ?
N9D C14D C13D 126.1(13) . . ?
N9D C14D H14D 116.9 . . ?
C13D C14D H14D 116.9 . . ?
C20D C15D C16D 108.2(10) . . ?
C20D C15D Si1D 110.4(9) . . ?
C16D C15D Si1D 111.3(10) . . ?
C20D C15D H15D 109.0 . . ?
C16D C15D H15D 109.0 . . ?
Si1D C15D H15D 109.0 . . ?
C17D C16D C15D 109.2(12) . . ?
C17D C16D H16G 109.8 . . ?
C15D C16D H16G 109.8 . . ?
C17D C16D H16H 109.8 . . ?
C15D C16D H16H 109.8 . . ?
H16G C16D H16H 108.3 . . ?
C18D C17D C16D 112.7(12) . . ?
C18D C17D H17G 109.0 . . ?
C16D C17D H17G 109.0 . . ?
C18D C17D H17H 109.0 . . ?
C16D C17D H17H 109.0 . . ?
H17G C17D H17H 107.8 . . ?
C17D C18D C19D 111.2(12) . . ?
C17D C18D H18G 109.4 . . ?
C19D C18D H18G 109.4 . . ?
C17D C18D H18H 109.4 . . ?
C19D C18D H18H 109.4 . . ?
H18G C18D H18H 108.0 . . ?
C18D C19D C20D 107.6(12) . . ?
C18D C19D H19G 110.2 . . ?
C20D C19D H19G 110.2 . . ?
C18D C19D H19H 110.2 . . ?
C20D C19D H19H 110.2 . . ?
H19G C19D H19H 108.5 . . ?
C15D C20D C19D 110.0(11) . . ?
C15D C20D H20G 109.7 . . ?
C19D C20D H20G 109.7 . . ?
C15D C20D H20H 109.7 . . ?
C19D C20D H20H 109.7 . . ?
H20G C20D H20H 108.2 . . ?
C15E Si1E C6E 108.9(7) . . ?
C15E Si1E C13E 107.3(7) . . ?
C6E Si1E C13E 113.3(7) . . ?
C15E Si1E C8E 110.9(7) . . ?
C6E Si1E C8E 110.6(7) . . ?
C13E Si1E C8E 105.8(7) . . ?
C7E N2E C3E 116.3(12) . . ?
C7E N2E Pd3 122.6(9) . . ?
C3E N2E Pd3 120.1(10) . . ?
C4E C3E N2E 121.7(15) . . ?
C4E C3E H3E 119.2 . . ?
N2E C3E H3E 119.2 . . ?
C3E C4E C5E 119.8(14) . . ?
C3E C4E H4E 120.1 . . ?
C5E C4E H4E 120.1 . . ?
C6E C5E C4E 121.2(15) . . ?
C6E C5E H5E 119.4 . . ?
C4E C5E H5E 119.4 . . ?
C5E C6E C7E 116.2(15) . . ?
C5E C6E Si1E 121.8(12) . . ?
C7E C6E Si1E 122.0(11) . . ?
N2E C7E C6E 124.6(14) . . ?
N2E C7E H7E 117.7 . . ?
C6E C7E H7E 117.7 . . ?
Si1E C8E H8EA 109.5 . . ?
Si1E C8E H8EB 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
Si1E C8E H8EC 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
C10E N9E C14E 116.3(12) . . ?
C10E N9E Pd4 125.5(9) . . ?
C14E N9E Pd4 118.2(9) . . ?
N9E C10E C11E 126.2(14) . . ?
N9E C10E H10E 116.9 . . ?
C11E C10E H10E 116.9 . . ?
C12E C11E C10E 117.6(15) . . ?
C12E C11E H11E 121.2 . . ?
C10E C11E H11E 121.2 . . ?
C11E C12E C13E 117.8(14) . . ?
C11E C12E H12E 121.1 . . ?
C13E C12E H12E 121.1 . . ?
C14E C13E C12E 120.3(14) . . ?
C14E C13E Si1E 118.3(12) . . ?
C12E C13E Si1E 120.1(11) . . ?
C13E C14E N9E 120.9(14) . . ?
C13E C14E H14E 119.6 . . ?
N9E C14E H14E 119.6 . . ?
C20E C15E C16E 110.9(12) . . ?
C20E C15E Si1E 109.6(11) . . ?
C16E C15E Si1E 110.3(10) . . ?
C20E C15E H15E 108.7 . . ?
C16E C15E H15E 108.7 . . ?
Si1E C15E H15E 108.7 . . ?
C17E C16E C15E 107.9(12) . . ?
C17E C16E H16I 110.1 . . ?
C15E C16E H16I 110.1 . . ?
C17E C16E H16J 110.1 . . ?
C15E C16E H16J 110.1 . . ?
H16I C16E H16J 108.4 . . ?
C18E C17E C16E 108.1(15) . . ?
C18E C17E H17I 110.1 . . ?
C16E C17E H17I 110.1 . . ?
C18E C17E H17J 110.1 . . ?
C16E C17E H17J 110.1 . . ?
H17I C17E H17J 108.4 . . ?
C17E C18E C19E 110.1(13) . . ?
C17E C18E H18I 109.6 . . ?
C19E C18E H18I 109.6 . . ?
C17E C18E H18J 109.6 . . ?
C19E C18E H18J 109.6 . . ?
H18I C18E H18J 108.2 . . ?
C18E C19E C20E 110.3(13) . . ?
C18E C19E H19I 109.6 . . ?
C20E C19E H19I 109.6 . . ?
C18E C19E H19J 109.6 . . ?
C20E C19E H19J 109.6 . . ?
H19I C19E H19J 108.1 . . ?
C15E C20E C19E 110.3(12) . . ?
C15E C20E H20I 109.6 . . ?
C19E C20E H20I 109.6 . . ?
C15E C20E H20J 109.6 . . ?
C19E C20E H20J 109.6 . . ?
H20I C20E H20J 108.1 . . ?
C8F Si1F C13F 106.2(8) . . ?
C8F Si1F C15F 114.3(8) . . ?
C13F Si1F C15F 110.2(7) . . ?
C8F Si1F C6F 107.3(8) . . ?
C13F Si1F C6F 108.8(7) . . ?
C15F Si1F C6F 109.9(7) . . ?
C7F N2F C3F 114.2(13) . . ?
C7F N2F Pd3 124.8(10) . . ?
C3F N2F Pd3 120.5(10) . . ?
N2F C3F C4F 119.4(14) . . ?
N2F C3F H3F 120.3 . . ?
C4F C3F H3F 120.3 . . ?
C5F C4F C3F 119.3(16) . . ?
C5F C4F H4F 120.3 . . ?
C3F C4F H4F 120.3 . . ?
C6F C5F C4F 121.3(17) . . ?
C6F C5F H5F 119.3 . . ?
C4F C5F H5F 119.3 . . ?
C5F C6F C7F 116.2(16) . . ?
C5F C6F Si1F 122.9(14) . . ?
C7F C6F Si1F 120.6(13) . . ?
N2F C7F C6F 128.7(15) . . ?
N2F C7F H7F 115.6 . . ?
C6F C7F H7F 115.6 . . ?
Si1F C8F H8FA 109.5 . . ?
Si1F C8F H8FB 109.5 . . ?
H8FA C8F H8FB 109.5 . . ?
Si1F C8F H8FC 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
C10F N9F C14F 116.1(12) . . ?
C10F N9F Pd4 121.4(11) . . ?
C14F N9F Pd4 122.4(9) . . ?
N9F C10F C11F 122.5(15) . . ?
N9F C10F H10F 118.8 . . ?
C11F C10F H10F 118.8 . . ?
C12F C11F C10F 118.6(15) . . ?
C12F C11F H11F 120.7 . . ?
C10F C11F H11F 120.7 . . ?
C11F C12F C13F 122.2(15) . . ?
C11F C12F H12F 118.9 . . ?
C13F C12F H12F 118.9 . . ?
C14F C13F C12F 112.4(14) . . ?
C14F C13F Si1F 123.6(11) . . ?
C12F C13F Si1F 122.7(12) . . ?
N9F C14F C13F 126.8(13) . . ?
N9F C14F H14F 116.6 . . ?
C13F C14F H14F 116.6 . . ?
C16F C15F C20F 108.4(11) . . ?
C16F C15F Si1F 113.4(11) . . ?
C20F C15F Si1F 112.6(11) . . ?
C16F C15F H15F 107.4 . . ?
C20F C15F H15F 107.4 . . ?
Si1F C15F H15F 107.4 . . ?
C15F C16F C17F 116.0(12) . . ?
C15F C16F H16K 108.3 . . ?
C17F C16F H16K 108.3 . . ?
C15F C16F H16L 108.3 . . ?
C17F C16F H16L 108.3 . . ?
H16K C16F H16L 107.4 . . ?
C18F C17F C16F 114.2(13) . . ?
C18F C17F H17K 108.7 . . ?
C16F C17F H17K 108.7 . . ?
C18F C17F H17L 108.7 . . ?
C16F C17F H17L 108.7 . . ?
H17K C17F H17L 107.6 . . ?
C17F C18F C19F 114.1(13) . . ?
C17F C18F H18K 108.7 . . ?
C19F C18F H18K 108.7 . . ?
C17F C18F H18L 108.7 . . ?
C19F C18F H18L 108.7 . . ?
H18K C18F H18L 107.6 . . ?
C18F C19F C20F 109.5(13) . . ?
C18F C19F H19K 109.8 . . ?
C20F C19F H19K 109.8 . . ?
C18F C19F H19L 109.8 . . ?
C20F C19F H19L 109.8 . . ?
H19K C19F H19L 108.2 . . ?
C15F C20F C19F 111.5(13) . . ?
C15F C20F H20K 109.3 . . ?
C19F C20F H20K 109.3 . . ?
C15F C20F H20L 109.3 . . ?
C19F C20F H20L 109.3 . . ?
H20K C20F H20L 108.0 . . ?
C6G Si1G C15G 111.7(6) . . ?
C6G Si1G C8G 108.9(7) . . ?
C15G Si1G C8G 114.5(7) . . ?
C6G Si1G C13G 108.6(7) . . ?
C15G Si1G C13G 106.6(6) . . ?
C8G Si1G C13G 106.2(6) . . ?
C7G N2G C3G 124.0(14) . . ?
C7G N2G Pd3 119.5(10) . . ?
C3G N2G Pd3 116.4(10) . . ?
C4G C3G N2G 119.9(15) . . ?
C4G C3G H3G 120.0 . . ?
N2G C3G H3G 120.0 . . ?
C3G C4G C5G 121.8(14) . . ?
C3G C4G H4G 119.1 . . ?
C5G C4G H4G 119.1 . . ?
C4G C5G C6G 115.9(14) . . ?
C4G C5G H5G 122.0 . . ?
C6G C5G H5G 122.0 . . ?
C7G C6G C5G 114.1(13) . . ?
C7G C6G Si1G 119.9(10) . . ?
C5G C6G Si1G 124.3(11) . . ?
N2G C7G C6G 123.4(13) . . ?
N2G C7G H7G 118.3 . . ?
C6G C7G H7G 118.3 . . ?
Si1G C8G H8GA 109.5 . . ?
Si1G C8G H8GB 109.5 . . ?
H8GA C8G H8GB 109.5 . . ?
Si1G C8G H8GC 109.5 . . ?
H8GA C8G H8GC 109.5 . . ?
H8GB C8G H8GC 109.5 . . ?
C10G N9G C14G 117.0(13) . . ?
C10G N9G Pd3 123.9(11) . 2_655 ?
C14G N9G Pd3 118.9(9) . 2_655 ?
N9G C10G C11G 125.3(14) . . ?
N9G C10G H10G 117.4 . . ?
C11G C10G H10G 117.4 . . ?
C12G C11G C10G 116.0(14) . . ?
C12G C11G H11G 122.0 . . ?
C10G C11G H11G 122.0 . . ?
C11G C12G C13G 120.6(14) . . ?
C11G C12G H12G 119.7 . . ?
C13G C12G H12G 119.7 . . ?
C14G C13G C12G 116.5(13) . . ?
C14G C13G Si1G 123.6(11) . . ?
C12G C13G Si1G 119.6(11) . . ?
C13G C14G N9G 124.6(13) . . ?
C13G C14G H14G 117.7 . . ?
N9G C14G H14G 117.7 . . ?
C20G C15G C16G 110.8(12) . . ?
C20G C15G Si1G 111.9(9) . . ?
C16G C15G Si1G 112.5(10) . . ?
C20G C15G H15G 107.1 . . ?
C16G C15G H15G 107.1 . . ?
Si1G C15G H15G 107.1 . . ?
C15G C16G C17G 111.5(11) . . ?
C15G C16G H16M 109.3 . . ?
C17G C16G H16M 109.3 . . ?
C15G C16G H16N 109.3 . . ?
C17G C16G H16N 109.3 . . ?
H16M C16G H16N 108.0 . . ?
C18G C17G C16G 112.5(12) . . ?
C18G C17G H17M 109.1 . . ?
C16G C17G H17M 109.1 . . ?
C18G C17G H17N 109.1 . . ?
C16G C17G H17N 109.1 . . ?
H17M C17G H17N 107.8 . . ?
C17G C18G C19G 112.4(14) . . ?
C17G C18G H18M 109.1 . . ?
C19G C18G H18M 109.1 . . ?
C17G C18G H18N 109.1 . . ?
C19G C18G H18N 109.1 . . ?
H18M C18G H18N 107.9 . . ?
C18G C19G C20G 107.2(12) . . ?
C18G C19G H19M 110.3 . . ?
C20G C19G H19M 110.3 . . ?
C18G C19G H19N 110.3 . . ?
C20G C19G H19N 110.3 . . ?
H19M C19G H19N 108.5 . . ?
C15G C20G C19G 113.8(12) . . ?
C15G C20G H20M 108.8 . . ?
C19G C20G H20M 108.8 . . ?
C15G C20G H20N 108.8 . . ?
C19G C20G H20N 108.8 . . ?
H20M C20G H20N 107.7 . . ?
C8H Si1H C15H 112.1(7) . . ?
C8H Si1H C6H 111.3(7) . . ?
C15H Si1H C6H 112.3(7) . . ?
C8H Si1H C13H 108.0(6) . . ?
C15H Si1H C13H 108.6(6) . . ?
C6H Si1H C13H 104.1(6) . . ?
C3H N2H C7H 119.8(12) . . ?
C3H N2H Pd4 118.3(10) . . ?
C7H N2H Pd4 121.4(9) . . ?
N2H C3H C4H 116.7(13) . . ?
N2H C3H H3H 121.6 . . ?
C4H C3H H3H 121.6 . . ?
C5H C4H C3H 121.6(14) . . ?
C5H C4H H4H 119.2 . . ?
C3H C4H H4H 119.2 . . ?
C4H C5H C6H 122.4(15) . . ?
C4H C5H H5H 118.8 . . ?
C6H C5H H5H 118.8 . . ?
C7H C6H C5H 113.9(13) . . ?
C7H C6H Si1H 120.7(10) . . ?
C5H C6H Si1H 125.2(11) . . ?
C6H C7H N2H 125.3(13) . . ?
C6H C7H H7H 117.4 . . ?
N2H C7H H7H 117.4 . . ?
Si1H C8H H8HA 109.5 . . ?
Si1H C8H H8HB 109.5 . . ?
H8HA C8H H8HB 109.5 . . ?
Si1H C8H H8HC 109.5 . . ?
H8HA C8H H8HC 109.5 . . ?
H8HB C8H H8HC 109.5 . . ?
C14H N9H C10H 117.8(12) . . ?
C14H N9H Pd4 119.2(9) . 2_655 ?
C10H N9H Pd4 123.0(9) . 2_655 ?
N9H C10H C11H 123.5(13) . . ?
N9H C10H H10H 118.3 . . ?
C11H C10H H10H 118.3 . . ?
C12H C11H C10H 118.5(13) . . ?
C12H C11H H11H 120.8 . . ?
C10H C11H H11H 120.8 . . ?
C11H C12H C13H 118.6(13) . . ?
C11H C12H H12H 120.7 . . ?
C13H C12H H12H 120.7 . . ?
C14H C13H C12H 119.4(12) . . ?
C14H C13H Si1H 121.1(10) . . ?
C12H C13H Si1H 119.4(10) . . ?
N9H C14H C13H 122.2(13) . . ?
N9H C14H H14H 118.9 . . ?
C13H C14H H14H 118.9 . . ?
C20H C15H C16H 112.8(13) . . ?
C20H C15H Si1H 112.3(10) . . ?
C16H C15H Si1H 113.9(10) . . ?
C20H C15H H15H 105.7 . . ?
C16H C15H H15H 105.7 . . ?
Si1H C15H H15H 105.7 . . ?
C17H C16H C15H 115.8(13) . . ?
C17H C16H H16O 108.3 . . ?
C15H C16H H16O 108.3 . . ?
C17H C16H H16P 108.3 . . ?
C15H C16H H16P 108.3 . . ?
H16O C16H H16P 107.4 . . ?
C18H C17H C16H 110.7(13) . . ?
C18H C17H H17O 109.5 . . ?
C16H C17H H17O 109.5 . . ?
C18H C17H H17P 109.5 . . ?
C16H C17H H17P 109.5 . . ?
H17O C17H H17P 108.1 . . ?
C17H C18H C19H 114.2(15) . . ?
C17H C18H H18O 108.7 . . ?
C19H C18H H18O 108.7 . . ?
C17H C18H H18P 108.7 . . ?
C19H C18H H18P 108.7 . . ?
H18O C18H H18P 107.6 . . ?
C18H C19H C20H 112.4(13) . . ?
C18H C19H H19O 109.1 . . ?
C20H C19H H19O 109.1 . . ?
C18H C19H H19P 109.1 . . ?
C20H C19H H19P 109.1 . . ?
H19O C19H H19P 107.8 . . ?
C15H C20H C19H 113.4(12) . . ?
C15H C20H H20O 108.9 . . ?
C19H C20H H20O 108.9 . . ?
C15H C20H H20P 108.9 . . ?
C19H C20H H20P 108.9 . . ?
H20O C20H H20P 107.7 . . ?
O4N N1N O2N 119.1(15) . . ?
O4N N1N O3N 115.9(15) . . ?
O2N N1N O3N 115.3(14) . . ?
O7N N5N O6N 137(2) . . ?
O7N N5N O8N 103(2) . . ?
O6N N5N O8N 120(2) . . ?
O24 N6 O25 119.7(15) . . ?
O24 N6 O23 120.0(15) . . ?
O25 N6 O23 119.4(15) . . ?
 
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
C7A N2A C3A C4A 8.3(19) . . . . ?
Pd1 N2A C3A C4A -178.5(9) . . . . ?
N2A C3A C4A C5A -9.0(18) . . . . ?
N2A C3A C4A Si1A -175.1(9) . . . . ?
C13A Si1A C4A C5A 43.5(13) . . . . ?
C8A Si1A C4A C5A 161.2(12) . . . . ?
C15A Si1A C4A C5A -72.7(14) . . . . ?
C13A Si1A C4A C3A -152.1(10) . . . . ?
C8A Si1A C4A C3A -34.4(11) . . . . ?
C15A Si1A C4A C3A 91.6(11) . . . . ?
C3A C4A C5A C6A 7(2) . . . . ?
Si1A C4A C5A C6A 172.2(11) . . . . ?
C4A C5A C6A C7A -5(2) . . . . ?
C3A N2A C7A C6A -5(2) . . . . ?
Pd1 N2A C7A C6A -178.1(9) . . . . ?
C5A C6A C7A N2A 2.8(19) . . . . ?
C14A N9A C10A C11A -0.7(18) . . . . ?
Pd2 N9A C10A C11A -175.8(9) . . . . ?
N9A C10A C11A C12A 3(2) . . . . ?
C10A C11A C12A C13A -3(2) . . . . ?
C11A C12A C13A C14A 0.2(19) . . . . ?
C11A C12A C13A Si1A 178.1(10) . . . . ?
C8A Si1A C13A C12A 130.9(12) . . . . ?
C4A Si1A C13A C12A -112.7(12) . . . . ?
C15A Si1A C13A C12A 3.4(14) . . . . ?
C8A Si1A C13A C14A -51.4(12) . . . . ?
C4A Si1A C13A C14A 65.1(11) . . . . ?
C15A Si1A C13A C14A -178.8(11) . . . . ?
C10A N9A C14A C13A -2(2) . . . . ?
Pd2 N9A C14A C13A 173.2(10) . . . . ?
C12A C13A C14A N9A 2(2) . . . . ?
Si1A C13A C14A N9A -175.8(10) . . . . ?
C13A Si1A C15A C16A 76.6(14) . . . . ?
C8A Si1A C15A C16A -48.9(15) . . . . ?
C4A Si1A C15A C16A -171.8(12) . . . . ?
C13A Si1A C15A C20A -169.7(11) . . . . ?
C8A Si1A C15A C20A 64.9(13) . . . . ?
C4A Si1A C15A C20A -58.0(13) . . . . ?
C20A C15A C16A C17A 64.4(19) . . . . ?
Si1A C15A C16A C17A -179.2(12) . . . . ?
C15A C16A C17A C18A -55(2) . . . . ?
C16A C17A C18A C19A 53(2) . . . . ?
C17A C18A C19A C20A -63(2) . . . . ?
C18A C19A C20A C15A 68.6(19) . . . . ?
C16A C15A C20A C19A -71.6(17) . . . . ?
Si1A C15A C20A C19A 168.0(11) . . . . ?
C7B N2B C3B C4B 6(2) . . . . ?
Pd1 N2B C3B C4B -163.9(12) . . . . ?
N2B C3B C4B C5B -7(2) . . . . ?
C3B C4B C5B C6B 3(2) . . . . ?
C4B C5B C6B C7B 1.0(18) . . . . ?
C4B C5B C6B Si1B 178.2(11) . . . . ?
C15B Si1B C6B C7B -179.9(11) . . . . ?
C8B Si1B C6B C7B -54.7(13) . . . . ?
C13B Si1B C6B C7B 63.1(13) . . . . ?
C15B Si1B C6B C5B 3.2(13) . . . . ?
C8B Si1B C6B C5B 128.3(11) . . . . ?
C13B Si1B C6B C5B -113.8(11) . . . . ?
C3B N2B C7B C6B -2(2) . . . . ?
Pd1 N2B C7B C6B 167.8(11) . . . . ?
C5B C6B C7B N2B -1(2) . . . . ?
Si1B C6B C7B N2B -178.5(11) . . . . ?
C14B N9B C10B C11B 5.8(19) . . . . ?
Pd2 N9B C10B C11B -176.2(11) . . . . ?
N9B C10B C11B C12B -6(2) . . . . ?
C10B C11B C12B C13B 3(2) . . . . ?
C11B C12B C13B C14B 1(2) . . . . ?
C11B C12B C13B Si1B 173.1(12) . . . . ?
C15B Si1B C13B C14B 98.1(12) . . . . ?
C6B Si1B C13B C14B -141.3(11) . . . . ?
C8B Si1B C13B C14B -22.7(14) . . . . ?
C15B Si1B C13B C12B -73.0(14) . . . . ?
C6B Si1B C13B C12B 47.6(14) . . . . ?
C8B Si1B C13B C12B 166.2(12) . . . . ?
C10B N9B C14B C13B -1.8(18) . . . . ?
Pd2 N9B C14B C13B -179.9(10) . . . . ?
C12B C13B C14B N9B -1.5(19) . . . . ?
Si1B C13B C14B N9B -173.4(10) . . . . ?
C6B Si1B C15B C20B 65.7(14) . . . . ?
C8B Si1B C15B C20B -58.4(14) . . . . ?
C13B Si1B C15B C20B -177.3(12) . . . . ?
C6B Si1B C15B C16B -162.9(11) . . . . ?
C8B Si1B C15B C16B 73.0(13) . . . . ?
C13B Si1B C15B C16B -45.9(14) . . . . ?
C20B C15B C16B C17B -48(2) . . . . ?
Si1B C15B C16B C17B 177.4(13) . . . . ?
C15B C16B C17B C18B 51(2) . . . . ?
C16B C17B C18B C19B -55(2) . . . . ?
C17B C18B C19B C20B 57(2) . . . . ?
C16B C15B C20B C19B 47.8(18) . . . . ?
Si1B C15B C20B C19B -179.7(11) . . . . ?
C18B C19B C20B C15B -52.8(18) . . . . ?
C7C N2C C3C C4C -3(2) . . . . ?
Pd1 N2C C3C C4C 170.8(11) . . . . ?
N2C C3C C4C C5C 7(2) . . . . ?
C3C C4C C5C C6C -7(2) . . . . ?
C4C C5C C6C C7C 3(2) . . . . ?
C4C C5C C6C Si1C -179.2(11) . . . . ?
C15C Si1C C6C C5C -156.2(13) . . . . ?
C13C Si1C C6C C5C 84.1(14) . . . . ?
C8C Si1C C6C C5C -34.1(15) . . . . ?
C15C Si1C C6C C7C 21.4(14) . . . . ?
C13C Si1C C6C C7C -98.3(12) . . . . ?
C8C Si1C C6C C7C 143.4(12) . . . . ?
C5C C6C C7C N2C 1(2) . . . . ?
Si1C C6C C7C N2C -176.8(10) . . . . ?
C3C N2C C7C C6C -0.9(19) . . . . ?
Pd1 N2C C7C C6C -175.4(10) . . . . ?
C14C N9C C10C C11C -3(2) . . . . ?
Pd1 N9C C10C C11C 175.0(11) 2_665 . . . ?
N9C C10C C11C C12C 3(2) . . . . ?
C10C C11C C12C C13C 1(2) . . . . ?
C11C C12C C13C C14C -5(2) . . . . ?
C11C C12C C13C Si1C 179.0(13) . . . . ?
C15C Si1C C13C C12C 86.2(16) . . . . ?
C6C Si1C C13C C12C -155.6(14) . . . . ?
C8C Si1C C13C C12C -42.8(17) . . . . ?
C15C Si1C C13C C14C -89.5(15) . . . . ?
C6C Si1C C13C C14C 28.8(15) . . . . ?
C8C Si1C C13C C14C 141.6(13) . . . . ?
C10C N9C C14C C13C -2(2) . . . . ?
Pd1 N9C C14C C13C -179.8(11) 2_665 . . . ?
C12C C13C C14C N9C 6(2) . . . . ?
Si1C C13C C14C N9C -178.3(11) . . . . ?
C13C Si1C C15C C16C -176.7(15) . . . . ?
C6C Si1C C15C C16C 64.1(17) . . . . ?
C8C Si1C C15C C16C -49.9(18) . . . . ?
C13C Si1C C15C C20C -50.5(18) . . . . ?
C6C Si1C C15C C20C -169.7(15) . . . . ?
C8C Si1C C15C C20C 76.2(18) . . . . ?
C20C C15C C16C C17C 60(2) . . . . ?
Si1C C15C C16C C17C -172.9(15) . . . . ?
C15C C16C C17C C18C -58(3) . . . . ?
C16C C17C C18C C19C 59(3) . . . . ?
C17C C18C C19C C20C -62(3) . . . . ?
C16C C15C C20C C19C -59(2) . . . . ?
Si1C C15C C20C C19C 170.5(15) . . . . ?
C18C C19C C20C C15C 60(2) . . . . ?
C7D N2D C3D C4D 0.6(18) . . . . ?
Pd2 N2D C3D C4D 176.2(9) . . . . ?
N2D C3D C4D C5D -0.6(19) . . . . ?
C3D C4D C5D C6D 1(2) . . . . ?
C4D C5D C6D C7D -1.9(18) . . . . ?
C4D C5D C6D Si1D -178.6(11) . . . . ?
C15D Si1D C6D C7D -89.7(12) . . . . ?
C8D Si1D C6D C7D 147.9(12) . . . . ?
C13D Si1D C6D C7D 29.5(13) . . . . ?
C15D Si1D C6D C5D 86.6(12) . . . . ?
C8D Si1D C6D C5D -35.8(13) . . . . ?
C13D Si1D C6D C5D -154.2(11) . . . . ?
C3D N2D C7D C6D -1.4(19) . . . . ?
Pd2 N2D C7D C6D -176.8(10) . . . . ?
C5D C6D C7D N2D 2.0(19) . . . . ?
Si1D C6D C7D N2D 178.5(10) . . . . ?
C14D N9D C10D C11D -6(2) . . . . ?
Pd2 N9D C10D C11D 173.8(11) 2_665 . . . ?
N9D C10D C11D C12D 10(2) . . . . ?
C10D C11D C12D C13D -14(2) . . . . ?
C11D C12D C13D C14D 12(2) . . . . ?
C11D C12D C13D Si1D -176.9(12) . . . . ?
C10D N9D C14D C13D 4.0(19) . . . . ?
Pd2 N9D C14D C13D -175.6(10) 2_665 . . . ?
C12D C13D C14D N9D -7(2) . . . . ?
Si1D C13D C14D N9D -178.0(11) . . . . ?
C8D Si1D C15D C20D 64.4(12) . . . . ?
C6D Si1D C15D C20D -57.6(11) . . . . ?
C13D Si1D C15D C20D -174.4(10) . . . . ?
C8D Si1D C15D C16D -55.7(11) . . . . ?
C6D Si1D C15D C16D -177.8(9) . . . . ?
C13D Si1D C15D C16D 65.4(11) . . . . ?
C20D C15D C16D C17D 57.6(15) . . . . ?
Si1D C15D C16D C17D 179.0(9) . . . . ?
C15D C16D C17D C18D -57.4(16) . . . . ?
C16D C17D C18D C19D 59.4(18) . . . . ?
C17D C18D C19D C20D -58.8(17) . . . . ?
C16D C15D C20D C19D -60.4(15) . . . . ?
Si1D C15D C20D C19D 177.6(10) . . . . ?
C18D C19D C20D C15D 60.9(15) . . . . ?
C7E N2E C3E C4E -6(2) . . . . ?
Pd3 N2E C3E C4E -175.1(11) . . . . ?
N2E C3E C4E C5E 2(2) . . . . ?
C3E C4E C5E C6E 2(2) . . . . ?
C4E C5E C6E C7E -3(2) . . . . ?
C4E C5E C6E Si1E 179.0(12) . . . . ?
C15E Si1E C6E C5E -91.1(14) . . . . ?
C13E Si1E C6E C5E 149.6(12) . . . . ?
C8E Si1E C6E C5E 31.0(15) . . . . ?
C15E Si1E C6E C7E 90.5(14) . . . . ?
C13E Si1E C6E C7E -28.8(15) . . . . ?
C8E Si1E C6E C7E -147.4(13) . . . . ?
C3E N2E C7E C6E 6(2) . . . . ?
Pd3 N2E C7E C6E 174.4(11) . . . . ?
C5E C6E C7E N2E -2(2) . . . . ?
Si1E C6E C7E N2E 176.9(11) . . . . ?
C14E N9E C10E C11E -2(2) . . . . ?
Pd4 N9E C10E C11E 176.8(11) . . . . ?
N9E C10E C11E C12E 3(2) . . . . ?
C10E C11E C12E C13E -7(2) . . . . ?
C11E C12E C13E C14E 11(2) . . . . ?
C11E C12E C13E Si1E 178.4(11) . . . . ?
C12E C13E C14E N9E -11(2) . . . . ?
Si1E C13E C14E N9E -178.0(10) . . . . ?
C10E N9E C14E C13E 5.8(19) . . . . ?
Pd4 N9E C14E C13E -172.9(11) . . . . ?
C6E Si1E C15E C20E 176.9(10) . . . . ?
C13E Si1E C15E C20E -60.1(11) . . . . ?
C8E Si1E C15E C20E 55.0(12) . . . . ?
C6E Si1E C15E C16E 54.5(13) . . . . ?
C13E Si1E C15E C16E 177.6(11) . . . . ?
C8E Si1E C15E C16E -67.3(13) . . . . ?
C20E C15E C16E C17E 59.2(18) . . . . ?
Si1E C15E C16E C17E -179.2(11) . . . . ?
C15E C16E C17E C18E -66.2(17) . . . . ?
C16E C17E C18E C19E 67.1(18) . . . . ?
C17E C18E C19E C20E -59(2) . . . . ?
C16E C15E C20E C19E -52.1(17) . . . . ?
Si1E C15E C20E C19E -174.1(10) . . . . ?
C18E C19E C20E C15E 51.2(18) . . . . ?
C7F N2F C3F C4F -2(2) . . . . ?
Pd3 N2F C3F C4F -173.9(11) . . . . ?
N2F C3F C4F C5F -1(2) . . . . ?
C3F C4F C5F C6F -2(3) . . . . ?
C4F C5F C6F C7F 7(3) . . . . ?
C4F C5F C6F Si1F -178.6(13) . . . . ?
C3F N2F C7F C6F 9(2) . . . . ?
Pd3 N2F C7F C6F -179.5(13) . . . . ?
C5F C6F C7F N2F -12(3) . . . . ?
Si1F C6F C7F N2F 174.1(12) . . . . ?
C14F N9F C10F C11F 5(2) . . . . ?
Pd4 N9F C10F C11F -172.2(11) . . . . ?
N9F C10F C11F C12F -8(2) . . . . ?
C10F C11F C12F C13F -1(2) . . . . ?
C11F C12F C13F C14F 10(2) . . . . ?
C11F C12F C13F Si1F 177.5(13) . . . . ?
C8F Si1F C13F C14F -152.0(13) . . . . ?
C15F Si1F C13F C14F 83.7(14) . . . . ?
C6F Si1F C13F C14F -36.8(15) . . . . ?
C8F Si1F C13F C12F 42.2(15) . . . . ?
C15F Si1F C13F C12F -82.1(14) . . . . ?
C6F Si1F C13F C12F 157.4(13) . . . . ?
C10F N9F C14F C13F 7(2) . . . . ?
Pd4 N9F C14F C13F -176.2(11) . . . . ?
C12F C13F C14F N9F -14(2) . . . . ?
Si1F C13F C14F N9F 178.9(11) . . . . ?
C8F Si1F C15F C16F -63.5(14) . . . . ?
C13F Si1F C15F C16F 55.9(13) . . . . ?
C6F Si1F C15F C16F 175.8(11) . . . . ?
C8F Si1F C15F C20F 60.1(13) . . . . ?
C13F Si1F C15F C20F 179.5(10) . . . . ?
C6F Si1F C15F C20F -60.6(13) . . . . ?
C20F C15F C16F C17F 51(2) . . . . ?
Si1F C15F C16F C17F 177.0(11) . . . . ?
C15F C16F C17F C18F -51(2) . . . . ?
C16F C17F C18F C19F 50(2) . . . . ?
C17F C18F C19F C20F -53(2) . . . . ?
C16F C15F C20F C19F -53.9(18) . . . . ?
Si1F C15F C20F C19F 179.7(11) . . . . ?
C18F C19F C20F C15F 55.0(19) . . . . ?
C7G N2G C3G C4G -3(2) . . . . ?
Pd3 N2G C3G C4G 171.6(12) . . . . ?
N2G C3G C4G C5G -2(2) . . . . ?
C3G C4G C5G C6G 9(2) . . . . ?
C4G C5G C6G C7G -10.5(18) . . . . ?
C4G C5G C6G Si1G -175.8(11) . . . . ?
C15G Si1G C6G C7G -179.9(11) . . . . ?
C8G Si1G C6G C7G 52.7(13) . . . . ?
C13G Si1G C6G C7G -62.6(13) . . . . ?
C15G Si1G C6G C5G -15.4(15) . . . . ?
C8G Si1G C6G C5G -142.9(12) . . . . ?
C13G Si1G C6G C5G 101.9(13) . . . . ?
C3G N2G C7G C6G 1(2) . . . . ?
Pd3 N2G C7G C6G -174.1(10) . . . . ?
C5G C6G C7G N2G 7(2) . . . . ?
Si1G C6G C7G N2G 172.5(11) . . . . ?
C14G N9G C10G C11G -1(2) . . . . ?
Pd3 N9G C10G C11G -174.9(10) 2_655 . . . ?
N9G C10G C11G C12G -2(2) . . . . ?
C10G C11G C12G C13G 3(2) . . . . ?
C11G C12G C13G C14G -1(2) . . . . ?
C11G C12G C13G Si1G -174.1(11) . . . . ?
C6G Si1G C13G C14G 146.2(11) . . . . ?
C15G Si1G C13G C14G -93.3(12) . . . . ?
C8G Si1G C13G C14G 29.1(13) . . . . ?
C6G Si1G C13G C12G -41.3(12) . . . . ?
C15G Si1G C13G C12G 79.2(12) . . . . ?
C8G Si1G C13G C12G -158.3(11) . . . . ?
C12G C13G C14G N9G -3(2) . . . . ?
Si1G C13G C14G N9G 170.1(10) . . . . ?
C10G N9G C14G C13G 3.9(19) . . . . ?
Pd3 N9G C14G C13G 177.7(10) 2_655 . . . ?
C6G Si1G C15G C20G 170.8(11) . . . . ?
C8G Si1G C15G C20G -64.8(14) . . . . ?
C13G Si1G C15G C20G 52.3(13) . . . . ?
C6G Si1G C15G C16G -63.7(13) . . . . ?
C8G Si1G C15G C16G 60.7(12) . . . . ?
C13G Si1G C15G C16G 177.8(10) . . . . ?
C20G C15G C16G C17G -50.4(17) . . . . ?
Si1G C15G C16G C17G -176.5(11) . . . . ?
C15G C16G C17G C18G 54.0(19) . . . . ?
C16G C17G C18G C19G -59(2) . . . . ?
C17G C18G C19G C20G 57.6(19) . . . . ?
C16G C15G C20G C19G 53.3(19) . . . . ?
Si1G C15G C20G C19G 179.8(11) . . . . ?
C18G C19G C20G C15G -55.6(19) . . . . ?
C7H N2H C3H C4H -1.5(18) . . . . ?
Pd4 N2H C3H C4H 169.9(9) . . . . ?
N2H C3H C4H C5H -1(2) . . . . ?
C3H C4H C5H C6H 5(2) . . . . ?
C4H C5H C6H C7H -6(2) . . . . ?
C4H C5H C6H Si1H 178.9(12) . . . . ?
C8H Si1H C6H C7H 48.1(13) . . . . ?
C15H Si1H C6H C7H 174.7(12) . . . . ?
C13H Si1H C6H C7H -68.0(13) . . . . ?
C8H Si1H C6H C5H -137.2(11) . . . . ?
C15H Si1H C6H C5H -10.6(14) . . . . ?
C13H Si1H C6H C5H 106.6(12) . . . . ?
C5H C6H C7H N2H 4(2) . . . . ?
Si1H C6H C7H N2H 178.9(10) . . . . ?
C3H N2H C7H C6H 0(2) . . . . ?
Pd4 N2H C7H C6H -171.2(11) . . . . ?
C14H N9H C10H C11H -0.4(19) . . . . ?
Pd4 N9H C10H C11H 178.1(10) 2_655 . . . ?
N9H C10H C11H C12H -1(2) . . . . ?
C10H C11H C12H C13H 1.9(18) . . . . ?
C11H C12H C13H C14H -2.4(18) . . . . ?
C11H C12H C13H Si1H -177.8(10) . . . . ?
C10H N9H C14H C13H -0.1(18) . . . . ?
Pd4 N9H C14H C13H -178.7(9) 2_655 . . . ?
C12H C13H C14H N9H 1.5(19) . . . . ?
Si1H C13H C14H N9H 176.9(9) . . . . ?
C8H Si1H C15H C20H -66.1(14) . . . . ?
C6H Si1H C15H C20H 167.7(12) . . . . ?
C13H Si1H C15H C20H 53.2(15) . . . . ?
C8H Si1H C15H C16H 63.6(14) . . . . ?
C6H Si1H C15H C16H -62.6(14) . . . . ?
C13H Si1H C15H C16H -177.1(12) . . . . ?
C20H C15H C16H C17H -47(2) . . . . ?
Si1H C15H C16H C17H -176.9(13) . . . . ?
C15H C16H C17H C18H 51(2) . . . . ?
C16H C17H C18H C19H -54(2) . . . . ?
C17H C18H C19H C20H 52(2) . . . . ?
C16H C15H C20H C19H 44(2) . . . . ?
Si1H C15H C20H C19H 174.2(13) . . . . ?
C18H C19H C20H C15H -47(2) . . . . ?
 
_refine_diff_density_max    0.970
_refine_diff_density_min   -0.404
_refine_diff_density_rms    0.080









############



 
data_BF4_direct_sq
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C136 H176 B8 F32 N16 Pd4 Si8' 
_chemical_formula_weight          3379.72

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0036   0.0018
 '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'   0.0018   0.0008
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0070   0.0037
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0197   0.0116
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0908   0.0795
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pd'  'Pd'  -0.8582   1.1145
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    18.542(4)
_cell_length_b                    22.252(4)
_cell_length_c                    27.335(5)
_cell_angle_alpha                 89.28(3)
_cell_angle_beta                  79.37(3)
_cell_angle_gamma                 68.40(3)
_cell_volume                      10288(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     145778
_cell_measurement_theta_min       0.430
_cell_measurement_theta_max       34.035
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.091          
_exptl_crystal_F_000              3456
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.070
_exptl_crystal_size_mid           0.070
_exptl_crystal_size_min           0.055
_exptl_absorpt_coefficient_mu     0.523
_shelx_estimated_absorpt_T_min    0.964
_shelx_estimated_absorpt_T_max    0.972
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.764
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    'HKL3000sm Scalepack'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.750
_diffrn_radiation_type            synchrotron
_diffrn_source                    'PLSII 2D bending magnet'
_diffrn_measurement_device_type   'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method        'omega scan'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             73598
_diffrn_reflns_av_unetI/netI      0.0674
_diffrn_reflns_av_R_equivalents   0.0418
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -26
_diffrn_reflns_limit_k_max        26
_diffrn_reflns_limit_l_min        -33
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_theta_min          1.365
_diffrn_reflns_theta_max          26.999
_diffrn_reflns_theta_full         26.744
_diffrn_measured_fraction_theta_max   0.974
_diffrn_measured_fraction_theta_full  0.975
_diffrn_reflns_Laue_measured_fraction_max    0.974
_diffrn_reflns_Laue_measured_fraction_full   0.975
_diffrn_reflns_point_group_measured_fraction_max   0.974
_diffrn_reflns_point_group_measured_fraction_full  0.975
_reflns_number_total              37234
_reflns_number_gt                 14975
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'PAL BL2D-SMDC Program'
_computing_cell_refinement        'HKL3000sm'
_computing_data_reduction         'HKL3000sm'
_computing_structure_solution     SHELXS
_computing_structure_refinement   SHELXL
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          37234
_refine_ls_number_parameters      1568
_refine_ls_number_restraints      2736
_refine_ls_R_factor_all           0.2065
_refine_ls_R_factor_gt            0.1402
_refine_ls_wR_factor_ref          0.4087
_refine_ls_wR_factor_gt           0.3854
_refine_ls_goodness_of_fit_ref    1.988
_refine_ls_restrained_S_all       1.983
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.000
 
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 0.90065(5) 0.64896(4) 0.90440(3) 0.1222(4) Uani 1 1 d . U . . .
Pd2 Pd 0.55867(5) 0.58174(4) 0.86356(3) 0.1099(3) Uani 1 1 d . U . . .
Pd3 Pd 0.88820(8) 0.87130(5) 0.63053(4) 0.1677(5) Uani 1 1 d . U . . .
Pd4 Pd 0.52264(9) 0.84089(6) 0.60941(4) 0.1717(5) Uani 1 1 d . U . . .
N1A N 0.8283(4) 0.6327(3) 0.96310(19) 0.124(2) Uani 1 1 d G U . . .
C2A C 0.8592(3) 0.5807(3) 0.9917(3) 0.130(3) Uani 1 1 d G U . . .
H2A H 0.913501 0.553421 0.983269 0.155 Uiso 1 1 calc R U . . .
C3A C 0.8107(4) 0.5687(3) 1.0327(2) 0.138(3) Uani 1 1 d G U . . .
H3A H 0.831860 0.533146 1.052214 0.166 Uiso 1 1 calc R U . . .
C4A C 0.7313(4) 0.6086(3) 1.0450(2) 0.122(3) Uani 1 1 d G U . . .
H4A H 0.698199 0.600369 1.073003 0.146 Uiso 1 1 calc R U . . .
C5A C 0.7004(3) 0.6606(3) 1.0164(2) 0.123(2) Uani 1 1 d G U . . .
C6A C 0.7489(4) 0.6726(3) 0.9755(2) 0.120(3) Uani 1 1 d G U . . .
H6A H 0.727816 0.708145 0.955899 0.144 Uiso 1 1 calc R U . . .
Si7A Si 0.5951(2) 0.71702(15) 1.03367(12) 0.1234(10) Uani 1 1 d . U . . .
N8A N 0.5183(4) 0.6315(3) 0.93096(18) 0.119(2) Uani 1 1 d G U . . .
C9A C 0.4389(3) 0.6463(3) 0.9514(2) 0.126(3) Uani 1 1 d G U . . .
H9A H 0.407588 0.631186 0.934747 0.151 Uiso 1 1 calc R U . . .
C10A C 0.4053(3) 0.6833(3) 0.9962(2) 0.130(3) Uani 1 1 d G U . . .
H10A H 0.351010 0.693385 1.010206 0.156 Uiso 1 1 calc R U . . .
C11A C 0.4511(4) 0.7054(3) 1.02061(19) 0.124(3) Uani 1 1 d G U . . .
H11A H 0.428090 0.730643 1.051244 0.149 Uiso 1 1 calc R U . . .
C12A C 0.5305(4) 0.6906(3) 1.0002(2) 0.116(2) Uani 1 1 d G U . . .
C13A C 0.5641(3) 0.6536(3) 0.9553(2) 0.121(2) Uani 1 1 d G U . . .
H13A H 0.618328 0.643501 0.941364 0.145 Uiso 1 1 calc R U . . .
C14A C 0.5587(6) 0.7188(5) 1.1024(4) 0.131(3) Uani 1 1 d . U . . .
H14A H 0.556816 0.758774 1.118308 0.197 Uiso 1 1 calc R U . . .
H14B H 0.594685 0.681362 1.116288 0.197 Uiso 1 1 calc R U . . .
H14C H 0.505672 0.717372 1.108580 0.197 Uiso 1 1 calc R U . . .
C15A C 0.5790(8) 0.8005(5) 1.0160(4) 0.145(3) Uani 1 1 d D U . . .
H15A H 0.524091 0.825743 1.034301 0.175 Uiso 1 1 calc R U . . .
C16A C 0.5761(8) 0.8177(5) 0.9650(4) 0.160(3) Uani 1 1 d D U . . .
H16A H 0.540951 0.800322 0.951892 0.192 Uiso 1 1 calc R U . . .
H16B H 0.629685 0.798212 0.944184 0.192 Uiso 1 1 calc R U . . .
C17A C 0.5442(8) 0.8943(5) 0.9620(5) 0.168(3) Uani 1 1 d D U . . .
H17A H 0.543287 0.906117 0.927030 0.202 Uiso 1 1 calc R U . . .
H17B H 0.490102 0.914493 0.981999 0.202 Uiso 1 1 calc R U . . .
C18A C 0.6036(9) 0.9171(6) 0.9837(5) 0.172(3) Uani 1 1 d D U . . .
H18A H 0.658061 0.893652 0.965126 0.206 Uiso 1 1 calc R U . . .
H18B H 0.590266 0.964003 0.979434 0.206 Uiso 1 1 calc R U . . .
C19A C 0.5997(8) 0.9051(6) 1.0354(5) 0.170(3) Uani 1 1 d D U . . .
H19A H 0.544616 0.925009 1.053952 0.204 Uiso 1 1 calc R U . . .
H19B H 0.632974 0.923439 1.049797 0.204 Uiso 1 1 calc R U . . .
C20A C 0.6305(7) 0.8315(5) 1.0382(5) 0.156(3) Uani 1 1 d D U . . .
H20A H 0.630493 0.820746 1.073404 0.187 Uiso 1 1 calc R U . . .
H20B H 0.685682 0.812666 1.019550 0.187 Uiso 1 1 calc R U . . .
N1B N 0.9521(4) 0.5535(2) 0.8840(2) 0.139(3) Uani 1 1 d G U . . .
C2B C 1.0334(4) 0.5233(3) 0.8798(3) 0.139(3) Uani 1 1 d G U . . .
H2B H 1.063314 0.546982 0.888252 0.167 Uiso 1 1 calc R U . . .
C3B C 1.0711(3) 0.4585(3) 0.8632(3) 0.139(3) Uani 1 1 d G U . . .
H3B H 1.126672 0.437876 0.860263 0.167 Uiso 1 1 calc R U . . .
C4B C 1.0273(4) 0.4239(2) 0.8508(3) 0.141(3) Uani 1 1 d G U . . .
H4B H 1.053061 0.379619 0.839431 0.169 Uiso 1 1 calc R U . . .
C5B C 0.9460(4) 0.4541(3) 0.8550(3) 0.135(2) Uani 1 1 d G U . . .
C6B C 0.9083(3) 0.5189(3) 0.8717(3) 0.133(3) Uani 1 1 d G U . . .
H6B H 0.852731 0.539575 0.874576 0.160 Uiso 1 1 calc R U . . .
Si7B Si 0.8835(2) 0.40898(16) 0.83519(16) 0.1422(11) Uani 1 1 d . U . . .
N8B N 0.6485(3) 0.5119(2) 0.8912(2) 0.116(2) Uani 1 1 d G U . . .
C9B C 0.6346(3) 0.4885(3) 0.9379(2) 0.130(3) Uani 1 1 d G U . . .
H9B H 0.583113 0.504946 0.958127 0.156 Uiso 1 1 calc R U . . .
C10B C 0.6959(4) 0.4409(3) 0.9551(2) 0.150(3) Uani 1 1 d G U . . .
H10B H 0.686358 0.424902 0.987054 0.180 Uiso 1 1 calc R U . . .
C11B C 0.7711(4) 0.4168(3) 0.9255(3) 0.145(3) Uani 1 1 d G U . . .
H11B H 0.813059 0.384308 0.937285 0.174 Uiso 1 1 calc R U . . .
C12B C 0.7851(3) 0.4402(3) 0.8788(3) 0.136(3) Uani 1 1 d G U . . .
C13B C 0.7237(4) 0.4878(3) 0.86161(19) 0.118(2) Uani 1 1 d G U . . .
H13B H 0.733271 0.503802 0.829659 0.141 Uiso 1 1 calc R U . . .
C14B C 0.9328(6) 0.3211(5) 0.8458(5) 0.143(3) Uani 1 1 d . U . . .
H14D H 0.982488 0.302448 0.821531 0.215 Uiso 1 1 calc R U . . .
H14E H 0.897863 0.298281 0.841681 0.215 Uiso 1 1 calc R U . . .
H14F H 0.943813 0.316637 0.879620 0.215 Uiso 1 1 calc R U . . .
C15B C 0.8746(7) 0.4196(6) 0.7702(5) 0.148(2) Uani 1 1 d . U . . .
H15B H 0.847890 0.467039 0.766704 0.177 Uiso 1 1 calc R U . . .
C16B C 0.8228(7) 0.3852(6) 0.7524(5) 0.156(3) Uani 1 1 d . U . . .
H16C H 0.845249 0.338439 0.757973 0.187 Uiso 1 1 calc R U . . .
H16D H 0.768553 0.403425 0.772545 0.187 Uiso 1 1 calc R U . . .
C17B C 0.8192(7) 0.3938(6) 0.6971(5) 0.165(3) Uani 1 1 d . U . . .
H17C H 0.794766 0.440513 0.691636 0.198 Uiso 1 1 calc R U . . .
H17D H 0.785629 0.372026 0.687326 0.198 Uiso 1 1 calc R U . . .
C18B C 0.9041(7) 0.3647(6) 0.6636(5) 0.170(3) Uani 1 1 d . U . . .
H18C H 0.901043 0.369615 0.627884 0.204 Uiso 1 1 calc R U . . .
H18D H 0.929526 0.318081 0.668831 0.204 Uiso 1 1 calc R U . . .
C19B C 0.9529(8) 0.4038(7) 0.6798(5) 0.174(3) Uani 1 1 d . U . . .
H19C H 1.006984 0.387259 0.659398 0.209 Uiso 1 1 calc R U . . .
H19D H 0.927365 0.450055 0.673564 0.209 Uiso 1 1 calc R U . . .
C20B C 0.9575(7) 0.3973(6) 0.7354(5) 0.167(3) Uani 1 1 d . U . . .
H20C H 0.986668 0.423516 0.744512 0.200 Uiso 1 1 calc R U . . .
H20D H 0.987755 0.351487 0.740785 0.200 Uiso 1 1 calc R U . . .
N1C N 0.9740(4) 0.6635(3) 0.8453(2) 0.130(2) Uani 1 1 d G U . . .
C2C C 1.0273(4) 0.6925(4) 0.8500(2) 0.141(3) Uani 1 1 d G U . . .
H2C H 1.030936 0.705759 0.882055 0.169 Uiso 1 1 calc R U . . .
C3C C 1.0754(4) 0.7023(4) 0.8077(3) 0.154(3) Uani 1 1 d G U . . .
H3C H 1.111849 0.722161 0.810902 0.185 Uiso 1 1 calc R U . . .
C4C C 1.0701(4) 0.6830(4) 0.7608(2) 0.147(3) Uani 1 1 d G U . . .
H4C H 1.102999 0.689613 0.731876 0.176 Uiso 1 1 calc R U . . .
C5C C 1.0168(5) 0.6539(4) 0.75609(19) 0.136(2) Uani 1 1 d G U . . .
C6C C 0.9688(4) 0.6441(3) 0.7984(2) 0.132(3) Uani 1 1 d G U . . .
H6C H 0.932323 0.624259 0.795156 0.158 Uiso 1 1 calc R U . . .
Si7C Si 1.0151(2) 0.61680(17) 0.69338(12) 0.1451(12) Uani 1 1 d . U . . .
N8C N 0.9656(4) 0.7823(3) 0.6153(3) 0.167(3) Uani 1 1 d G U . . .
C9C C 1.0335(5) 0.7709(3) 0.5792(3) 0.179(4) Uani 1 1 d G U . . .
H9C H 1.036587 0.803366 0.556894 0.215 Uiso 1 1 calc R U . . .
C10C C 1.0968(4) 0.7121(4) 0.5758(3) 0.185(4) Uani 1 1 d G U . . .
H10C H 1.143135 0.704298 0.551134 0.222 Uiso 1 1 calc R U . . .
C11C C 1.0922(4) 0.6646(3) 0.6084(3) 0.180(4) Uani 1 1 d G U . . .
H11C H 1.135484 0.624411 0.606079 0.216 Uiso 1 1 calc R U . . .
C12C C 1.0244(5) 0.6760(3) 0.6445(3) 0.156(3) Uani 1 1 d G U . . .
C13C C 0.9611(4) 0.7349(4) 0.6479(2) 0.162(3) Uani 1 1 d G U . . .
H13C H 0.914736 0.742659 0.672544 0.194 Uiso 1 1 calc R U . . .
C14C C 0.9239(7) 0.6027(5) 0.6966(4) 0.139(3) Uani 1 1 d . U . . .
H14G H 0.931385 0.570106 0.670352 0.209 Uiso 1 1 calc R U . . .
H14H H 0.881529 0.643208 0.691782 0.209 Uiso 1 1 calc R U . . .
H14I H 0.909587 0.587164 0.729241 0.209 Uiso 1 1 calc R U . . .
C15C C 1.1002(7) 0.5396(5) 0.6821(4) 0.143(3) Uani 1 1 d D U . . .
H15C H 1.148213 0.551234 0.676828 0.172 Uiso 1 1 calc R U . . .
C16C C 1.1059(7) 0.4984(5) 0.7257(4) 0.155(3) Uani 1 1 d D U . . .
H16E H 1.059150 0.485909 0.732769 0.186 Uiso 1 1 calc R U . . .
H16F H 1.105033 0.523977 0.755365 0.186 Uiso 1 1 calc R U . . .
C17C C 1.1834(7) 0.4352(5) 0.7168(4) 0.157(3) Uani 1 1 d D U . . .
H17E H 1.230923 0.446603 0.711970 0.189 Uiso 1 1 calc R U . . .
H17F H 1.183939 0.407966 0.745795 0.189 Uiso 1 1 calc R U . . .
C18C C 1.1819(8) 0.3980(5) 0.6685(4) 0.158(3) Uani 1 1 d D U . . .
H18E H 1.228848 0.357137 0.661963 0.190 Uiso 1 1 calc R U . . .
H18F H 1.134176 0.386850 0.674131 0.190 Uiso 1 1 calc R U . . .
C19C C 1.1818(8) 0.4361(5) 0.6261(4) 0.162(3) Uani 1 1 d D U . . .
H19E H 1.183149 0.410750 0.596268 0.195 Uiso 1 1 calc R U . . .
H19F H 1.229805 0.446974 0.620304 0.195 Uiso 1 1 calc R U . . .
C20C C 1.1074(7) 0.4995(5) 0.6338(4) 0.154(3) Uani 1 1 d D U . . .
H20E H 1.110313 0.525927 0.604635 0.185 Uiso 1 1 calc R U . . .
H20F H 1.059658 0.488714 0.636140 0.185 Uiso 1 1 calc R U . . .
N1D N 0.8566(4) 0.7453(2) 0.9237(3) 0.128(2) Uani 1 1 d G U . . .
C2D C 0.8713(4) 0.7696(3) 0.9658(2) 0.142(3) Uani 1 1 d G U . . .
H2D H 0.892502 0.741087 0.990211 0.170 Uiso 1 1 calc R U . . .
C3D C 0.8549(4) 0.8354(4) 0.9724(2) 0.145(3) Uani 1 1 d G U . . .
H3D H 0.864919 0.852001 1.001173 0.174 Uiso 1 1 calc R U . . .
C4D C 0.8239(4) 0.8771(2) 0.9367(3) 0.132(3) Uani 1 1 d G U . . .
H4D H 0.812658 0.922138 0.941150 0.158 Uiso 1 1 calc R U . . .
C5D C 0.8092(4) 0.8529(3) 0.8945(2) 0.125(2) Uani 1 1 d G U . . .
C6D C 0.8256(4) 0.7870(3) 0.8880(2) 0.120(2) Uani 1 1 d G U . . .
H6D H 0.815562 0.770449 0.859200 0.144 Uiso 1 1 calc R U . . .
Si7D Si 0.7731(2) 0.90427(15) 0.84143(13) 0.1349(11) Uani 1 1 d . U . . .
N8D N 0.9081(5) 0.8690(3) 0.6991(2) 0.165(2) Uani 1 1 d G U . . .
C9D C 0.9839(5) 0.8574(4) 0.7068(3) 0.174(3) Uani 1 1 d G U . . .
H9D H 1.026141 0.850141 0.679159 0.209 Uiso 1 1 calc R U . . .
C10D C 0.9980(4) 0.8565(4) 0.7551(3) 0.179(3) Uani 1 1 d G U . . .
H10D H 1.049860 0.848537 0.760419 0.215 Uiso 1 1 calc R U . . .
C11D C 0.9362(5) 0.8671(4) 0.7956(2) 0.165(3) Uani 1 1 d G U . . .
H11D H 0.945869 0.866476 0.828583 0.198 Uiso 1 1 calc R U . . .
C12D C 0.8604(5) 0.8787(4) 0.7878(2) 0.148(3) Uani 1 1 d G U . . .
C13D C 0.8463(4) 0.8797(3) 0.7395(3) 0.150(3) Uani 1 1 d G U . . .
H13D H 0.794438 0.887623 0.734225 0.181 Uiso 1 1 calc R U . . .
C14D C 0.6909(7) 0.8874(6) 0.8261(4) 0.152(3) Uani 1 1 d . U . . .
H14J H 0.646530 0.901112 0.854521 0.228 Uiso 1 1 calc R U . . .
H14K H 0.707390 0.840819 0.818288 0.228 Uiso 1 1 calc R U . . .
H14L H 0.674429 0.911105 0.797049 0.228 Uiso 1 1 calc R U . . .
C15D C 0.7514(8) 0.9900(5) 0.8552(4) 0.149(3) Uani 1 1 d . U . . .
H15D H 0.797081 0.993425 0.867904 0.179 Uiso 1 1 calc R U . . .
C16D C 0.6757(8) 1.0237(6) 0.8951(5) 0.158(3) Uani 1 1 d . U . . .
H16G H 0.679383 1.000351 0.926199 0.190 Uiso 1 1 calc R U . . .
H16H H 0.628802 1.023245 0.882966 0.190 Uiso 1 1 calc R U . . .
C17D C 0.6674(9) 1.0967(6) 0.9057(5) 0.173(3) Uani 1 1 d . U . . .
H17G H 0.622509 1.118047 0.933504 0.208 Uiso 1 1 calc R U . . .
H17H H 0.716255 1.097364 0.915106 0.208 Uiso 1 1 calc R U . . .
C18D C 0.6540(10) 1.1311(7) 0.8598(6) 0.186(4) Uani 1 1 d . U . . .
H18G H 0.608832 1.126175 0.848137 0.223 Uiso 1 1 calc R U . . .
H18H H 0.642039 1.177812 0.866008 0.223 Uiso 1 1 calc R U . . .
C19D C 0.7266(10) 1.1022(7) 0.8223(6) 0.184(4) Uani 1 1 d . U . . .
H19G H 0.771939 1.104276 0.835440 0.221 Uiso 1 1 calc R U . . .
H19H H 0.722070 1.127176 0.791983 0.221 Uiso 1 1 calc R U . . .
C20D C 0.7415(9) 1.0296(6) 0.8084(5) 0.168(3) Uani 1 1 d . U . . .
H20G H 0.696286 1.027388 0.795040 0.201 Uiso 1 1 calc R U . . .
H20H H 0.789728 1.011091 0.782256 0.201 Uiso 1 1 calc R U . . .
N1E N 0.8588(5) 0.8758(4) 0.5607(2) 0.186(3) Uani 1 1 d G U . . .
C2E C 0.8466(6) 0.9318(3) 0.5349(3) 0.208(4) Uani 1 1 d G U . . .
H2E H 0.853104 0.967913 0.548889 0.249 Uiso 1 1 calc R U . . .
C3E C 0.8249(7) 0.9350(4) 0.4886(3) 0.213(4) Uani 1 1 d G U . . .
H3E H 0.816578 0.973338 0.470969 0.255 Uiso 1 1 calc R U . . .
C4E C 0.8154(6) 0.8822(5) 0.4681(3) 0.209(4) Uani 1 1 d G U . . .
H4E H 0.800531 0.884432 0.436469 0.251 Uiso 1 1 calc R U . . .
C5E C 0.8275(6) 0.8262(4) 0.4939(3) 0.192(3) Uani 1 1 d G U . . .
C6E C 0.8492(6) 0.8230(3) 0.5402(3) 0.185(3) Uani 1 1 d G U . . .
H6E H 0.857536 0.784676 0.557810 0.223 Uiso 1 1 calc R U . . .
Si7E Si 0.8211(3) 0.7510(2) 0.46681(15) 0.1877(16) Uani 1 1 d . U . . .
N8E N 0.5869(6) 0.7965(4) 0.5451(2) 0.173(3) Uani 1 1 d G U . . .
C9E C 0.5541(5) 0.7673(4) 0.5155(3) 0.187(3) Uani 1 1 d G U . . .
H9E H 0.501119 0.770126 0.525861 0.225 Uiso 1 1 calc R U . . .
C10E C 0.5988(7) 0.7341(4) 0.4706(3) 0.184(3) Uani 1 1 d G U . . .
H10E H 0.576373 0.714184 0.450401 0.220 Uiso 1 1 calc R U . . .
C11E C 0.6763(6) 0.7300(4) 0.4554(3) 0.187(3) Uani 1 1 d G U . . .
H11E H 0.706885 0.707328 0.424783 0.225 Uiso 1 1 calc R U . . .
C12E C 0.7092(5) 0.7592(5) 0.4850(4) 0.184(3) Uani 1 1 d G U . . .
C13E C 0.6645(6) 0.7924(4) 0.5299(3) 0.183(3) Uani 1 1 d G U . . .
H13E H 0.686893 0.812355 0.550085 0.220 Uiso 1 1 calc R U . . .
C14E C 0.8468(10) 0.7529(7) 0.3958(5) 0.204(5) Uani 1 1 d . U . . .
H14M H 0.893093 0.764888 0.386670 0.306 Uiso 1 1 calc R U . . .
H14N H 0.801836 0.784674 0.383887 0.306 Uiso 1 1 calc R U . . .
H14O H 0.858506 0.709910 0.380376 0.306 Uiso 1 1 calc R U . . .
C15E C 0.8809(8) 0.6762(7) 0.4867(5) 0.187(3) Uani 1 1 d D U . . .
H15E H 0.876242 0.643051 0.464395 0.224 Uiso 1 1 calc R U . . .
C16E C 0.8602(8) 0.6563(6) 0.5373(5) 0.184(4) Uani 1 1 d D U . . .
H16I H 0.803546 0.662303 0.544327 0.221 Uiso 1 1 calc R U . . .
H16J H 0.868483 0.684139 0.561898 0.221 Uiso 1 1 calc R U . . .
C17E C 0.9111(8) 0.5845(6) 0.5427(5) 0.185(4) Uani 1 1 d D U . . .
H17I H 0.902558 0.556301 0.518449 0.222 Uiso 1 1 calc R U . . .
H17J H 0.895449 0.571855 0.576700 0.222 Uiso 1 1 calc R U . . .
C18E C 1.0005(8) 0.5759(7) 0.5330(5) 0.192(4) Uani 1 1 d D U . . .
H18I H 1.008634 0.602340 0.558731 0.230 Uiso 1 1 calc R U . . .
H18J H 1.032882 0.529978 0.536457 0.230 Uiso 1 1 calc R U . . .
C19E C 1.0275(9) 0.5940(7) 0.4852(6) 0.202(4) Uani 1 1 d D U . . .
H19I H 1.028851 0.562859 0.459183 0.243 Uiso 1 1 calc R U . . .
H19J H 1.081740 0.593200 0.482958 0.243 Uiso 1 1 calc R U . . .
C20E C 0.9720(8) 0.6620(7) 0.4768(6) 0.199(4) Uani 1 1 d D U . . .
H20I H 0.987984 0.671229 0.441795 0.239 Uiso 1 1 calc R U . . .
H20J H 0.980746 0.693107 0.498351 0.239 Uiso 1 1 calc R U . . .
N1F N 0.8158(5) 0.9632(3) 0.6473(3) 0.169(3) Uani 1 1 d G U . . .
C2F C 0.8463(5) 1.0072(4) 0.6616(3) 0.171(3) Uani 1 1 d G U . . .
H2F H 0.901274 0.993780 0.661489 0.205 Uiso 1 1 calc R U . . .
C3F C 0.7964(6) 1.0708(4) 0.6762(3) 0.184(3) Uani 1 1 d G U . . .
H3F H 0.817307 1.100867 0.686001 0.220 Uiso 1 1 calc R U . . .
C4F C 0.7160(6) 1.0904(3) 0.6764(3) 0.181(3) Uani 1 1 d G U . . .
H4F H 0.681906 1.133909 0.686383 0.217 Uiso 1 1 calc R U . . .
C5F C 0.6854(5) 1.0465(4) 0.6621(3) 0.180(3) Uani 1 1 d G U . . .
C6F C 0.7353(6) 0.9828(4) 0.6475(3) 0.158(3) Uani 1 1 d G U . . .
H6F H 0.714437 0.952779 0.637739 0.189 Uiso 1 1 calc R U . . .
Si7F Si 0.5765(4) 1.0692(2) 0.6629(2) 0.2040(17) Uani 1 1 d . U . . .
N8F N 0.5454(6) 0.9206(4) 0.5895(4) 0.184(3) Uani 1 1 d G U . . .
C9F C 0.5642(6) 0.9324(5) 0.5396(3) 0.199(4) Uani 1 1 d G U . . .
H9F H 0.563279 0.904122 0.514234 0.238 Uiso 1 1 calc R U . . .
C10F C 0.5845(6) 0.9856(5) 0.5269(3) 0.202(4) Uani 1 1 d G U . . .
H10F H 0.597403 0.993672 0.492829 0.243 Uiso 1 1 calc R U . . .
C11F C 0.5859(6) 1.0270(4) 0.5641(4) 0.199(4) Uani 1 1 d G U . . .
H11F H 0.599760 1.063379 0.555378 0.239 Uiso 1 1 calc R U . . .
C12F C 0.5670(7) 1.0152(4) 0.6139(4) 0.192(3) Uani 1 1 d G U . . .
C13F C 0.5468(6) 0.9620(5) 0.6267(3) 0.183(3) Uani 1 1 d G U . . .
H13F H 0.533871 0.953984 0.660738 0.220 Uiso 1 1 calc R U . . .
C14F C 0.5379(12) 1.1565(7) 0.6536(7) 0.264(7) Uani 1 1 d . U . . .
H14P H 0.539315 1.180467 0.683004 0.396 Uiso 1 1 calc R U . . .
H14Q H 0.483258 1.170015 0.648632 0.396 Uiso 1 1 calc R U . . .
H14R H 0.570540 1.165580 0.624158 0.396 Uiso 1 1 calc R U . . .
C15F C 0.5288(10) 1.0512(8) 0.7281(5) 0.206(3) Uani 1 1 d D U . . .
H15F H 0.554146 1.004012 0.733283 0.247 Uiso 1 1 calc R U . . .
C16F C 0.4452(10) 1.0667(8) 0.7273(5) 0.216(4) Uani 1 1 d D U . . .
H16K H 0.441361 1.038753 0.700788 0.259 Uiso 1 1 calc R U . . .
H16L H 0.421866 1.112158 0.718456 0.259 Uiso 1 1 calc R U . . .
C17F C 0.3933(10) 1.0574(9) 0.7798(6) 0.224(4) Uani 1 1 d D U . . .
H17K H 0.336256 1.075206 0.778526 0.269 Uiso 1 1 calc R U . . .
H17L H 0.408924 1.010970 0.786376 0.269 Uiso 1 1 calc R U . . .
C18F C 0.4105(10) 1.0955(9) 0.8220(6) 0.223(4) Uani 1 1 d D U . . .
H18K H 0.386116 1.142522 0.817643 0.267 Uiso 1 1 calc R U . . .
H18L H 0.384393 1.086854 0.854755 0.267 Uiso 1 1 calc R U . . .
C19F C 0.4907(10) 1.0800(8) 0.8227(5) 0.215(4) Uani 1 1 d D U . . .
H19K H 0.514384 1.034027 0.830221 0.258 Uiso 1 1 calc R U . . .
H19L H 0.495381 1.106787 0.849649 0.258 Uiso 1 1 calc R U . . .
C20F C 0.5385(10) 1.0914(8) 0.7713(6) 0.218(4) Uani 1 1 d D U . . .
H20K H 0.518395 1.138007 0.764879 0.262 Uiso 1 1 calc R U . . .
H20L H 0.595156 1.077834 0.772992 0.262 Uiso 1 1 calc R U . . .
N1G N 0.5928(4) 0.5322(3) 0.79656(18) 0.124(2) Uani 1 1 d G U . . .
C2G C 0.5786(4) 0.4757(3) 0.7914(2) 0.132(3) Uani 1 1 d G U . . .
H2G H 0.561823 0.456187 0.820150 0.158 Uiso 1 1 calc R U . . .
C3G C 0.5889(4) 0.4477(3) 0.7442(2) 0.137(3) Uani 1 1 d G U . . .
H3G H 0.579200 0.409054 0.740660 0.164 Uiso 1 1 calc R U . . .
C4G C 0.6134(5) 0.4762(3) 0.70212(19) 0.139(3) Uani 1 1 d G U . . .
H4G H 0.620455 0.457060 0.669852 0.167 Uiso 1 1 calc R U . . .
C5G C 0.6276(5) 0.5327(3) 0.70728(19) 0.133(2) Uani 1 1 d G U . . .
C6G C 0.6173(4) 0.5607(3) 0.7545(2) 0.126(3) Uani 1 1 d G U . . .
H6G H 0.626955 0.599332 0.758024 0.152 Uiso 1 1 calc R U . . .
Si7G Si 0.6544(2) 0.57702(17) 0.65208(12) 0.1436(12) Uani 1 1 d . U . . .
N8G N 0.5010(6) 0.7614(3) 0.6320(2) 0.162(3) Uani 1 1 d G U . . .
C9G C 0.4270(5) 0.7572(4) 0.6453(3) 0.172(3) Uani 1 1 d G U . . .
H9G H 0.380819 0.793398 0.642473 0.207 Uiso 1 1 calc R U . . .
C10G C 0.4206(5) 0.7001(5) 0.6626(3) 0.170(3) Uani 1 1 d G U . . .
H10G H 0.370077 0.697165 0.671699 0.204 Uiso 1 1 calc R U . . .
C11G C 0.4882(6) 0.6471(3) 0.6667(3) 0.156(3) Uani 1 1 d G U . . .
H11G H 0.483857 0.608046 0.678562 0.187 Uiso 1 1 calc R U . . .
C12G C 0.5622(5) 0.6513(3) 0.6534(3) 0.144(3) Uani 1 1 d G U . . .
C13G C 0.5686(5) 0.7085(4) 0.6361(3) 0.149(3) Uani 1 1 d G U . . .
H13G H 0.619122 0.711394 0.626974 0.179 Uiso 1 1 calc R U . . .
C14G C 0.7358(7) 0.6014(6) 0.6612(4) 0.149(3) Uani 1 1 d . U . . .
H14S H 0.786429 0.566491 0.648072 0.224 Uiso 1 1 calc R U . . .
H14T H 0.731627 0.610130 0.696872 0.224 Uiso 1 1 calc R U . . .
H14U H 0.732617 0.640624 0.643531 0.224 Uiso 1 1 calc R U . . .
C15G C 0.6717(8) 0.5299(6) 0.5906(4) 0.155(3) Uani 1 1 d . U . . .
H15G H 0.626586 0.515315 0.591130 0.185 Uiso 1 1 calc R U . . .
C16G C 0.7489(9) 0.4692(6) 0.5844(4) 0.169(3) Uani 1 1 d . U . . .
H16M H 0.746612 0.441230 0.612634 0.203 Uiso 1 1 calc R U . . .
H16N H 0.794978 0.481973 0.583199 0.203 Uiso 1 1 calc R U . . .
C17G C 0.7557(9) 0.4325(7) 0.5339(4) 0.179(4) Uani 1 1 d . U . . .
H17M H 0.710334 0.418525 0.535949 0.214 Uiso 1 1 calc R U . . .
H17N H 0.804922 0.393411 0.527590 0.214 Uiso 1 1 calc R U . . .
C18G C 0.7564(10) 0.4794(7) 0.4895(5) 0.183(4) Uani 1 1 d . U . . .
H18M H 0.801927 0.493022 0.487662 0.220 Uiso 1 1 calc R U . . .
H18N H 0.762892 0.455761 0.457598 0.220 Uiso 1 1 calc R U . . .
C19G C 0.6791(9) 0.5400(7) 0.4971(5) 0.181(4) Uani 1 1 d . U . . .
H19M H 0.633093 0.527146 0.498444 0.217 Uiso 1 1 calc R U . . .
H19N H 0.680595 0.568449 0.469066 0.217 Uiso 1 1 calc R U . . .
C20G C 0.6721(9) 0.5767(6) 0.5475(4) 0.167(3) Uani 1 1 d . U . . .
H20M H 0.717250 0.590806 0.545556 0.200 Uiso 1 1 calc R U . . .
H20N H 0.622643 0.615585 0.553880 0.200 Uiso 1 1 calc R U . . .
N1H N 0.4746(3) 0.6522(3) 0.8357(2) 0.117(2) Uani 1 1 d G U . . .
C2H C 0.4163(4) 0.6395(2) 0.8173(3) 0.127(3) Uani 1 1 d G U . . .
H2H H 0.415144 0.597184 0.818072 0.153 Uiso 1 1 calc R U . . .
C3H C 0.3598(4) 0.6887(4) 0.7976(3) 0.135(3) Uani 1 1 d G U . . .
H3H H 0.320020 0.679968 0.785009 0.162 Uiso 1 1 calc R U . . .
C4H C 0.3616(4) 0.7506(3) 0.7964(3) 0.132(3) Uani 1 1 d G U . . .
H4H H 0.322975 0.784209 0.783015 0.159 Uiso 1 1 calc R U . . .
C5H C 0.4199(4) 0.7633(2) 0.8149(3) 0.122(2) Uani 1 1 d G U . . .
C6H C 0.4764(4) 0.7142(3) 0.8345(2) 0.113(2) Uani 1 1 d G U . . .
H6H H 0.516178 0.722881 0.847145 0.135 Uiso 1 1 calc R U . . .
Si7H Si 0.4196(2) 0.84805(14) 0.82134(12) 0.1251(10) Uani 1 1 d . U . . .
N8H N 0.4486(5) 0.8858(4) 0.6732(2) 0.170(3) Uani 1 1 d G U . . .
C9H C 0.3776(6) 0.9347(4) 0.6689(2) 0.188(4) Uani 1 1 d G U . . .
H9H H 0.369858 0.951587 0.637332 0.225 Uiso 1 1 calc R U . . .
C10H C 0.3177(5) 0.9587(4) 0.7106(4) 0.187(4) Uani 1 1 d G U . . .
H10H H 0.269144 0.992095 0.707660 0.224 Uiso 1 1 calc R U . . .
C11H C 0.3290(5) 0.9340(4) 0.7568(3) 0.168(4) Uani 1 1 d G U . . .
H11H H 0.288094 0.950418 0.785320 0.201 Uiso 1 1 calc R U . . .
C12H C 0.4001(6) 0.8852(4) 0.7611(2) 0.140(3) Uani 1 1 d G U . . .
C13H C 0.4599(4) 0.8611(3) 0.7193(3) 0.141(3) Uani 1 1 d G U . . .
H13H H 0.508473 0.827725 0.722324 0.169 Uiso 1 1 calc R U . . .
C14H C 0.5195(6) 0.8455(5) 0.8273(4) 0.131(3) Uani 1 1 d . U . . .
H14V H 0.517348 0.889772 0.832128 0.196 Uiso 1 1 calc R U . . .
H14W H 0.557794 0.824584 0.796918 0.196 Uiso 1 1 calc R U . . .
H14$ H 0.535671 0.820944 0.856015 0.196 Uiso 1 1 calc R U . . .
C15H C 0.3412(7) 0.8906(4) 0.8760(4) 0.132(3) Uani 1 1 d D U . . .
H15H H 0.289948 0.895094 0.866459 0.158 Uiso 1 1 calc R U . . .
C16H C 0.3459(7) 0.8527(5) 0.9207(4) 0.138(3) Uani 1 1 d D U . . .
H16O H 0.398213 0.843677 0.929389 0.166 Uiso 1 1 calc R U . . .
H16P H 0.343427 0.810503 0.911943 0.166 Uiso 1 1 calc R U . . .
C17H C 0.2811(8) 0.8841(5) 0.9680(4) 0.160(3) Uani 1 1 d D U . . .
H17O H 0.293410 0.858260 0.997254 0.192 Uiso 1 1 calc R U . . .
H17P H 0.228522 0.887085 0.962619 0.192 Uiso 1 1 calc R U . . .
C18H C 0.2825(9) 0.9534(5) 0.9761(4) 0.172(4) Uani 1 1 d D U . . .
H18O H 0.241139 0.976385 1.005254 0.207 Uiso 1 1 calc R U . . .
H18P H 0.334291 0.948843 0.983866 0.207 Uiso 1 1 calc R U . . .
C19H C 0.2696(8) 0.9918(5) 0.9334(4) 0.159(3) Uani 1 1 d D U . . .
H19O H 0.266989 1.035841 0.941820 0.191 Uiso 1 1 calc R U . . .
H19P H 0.218200 0.995963 0.925291 0.191 Uiso 1 1 calc R U . . .
C20H C 0.3354(7) 0.9621(5) 0.8875(4) 0.146(3) Uani 1 1 d D U . . .
H20O H 0.386447 0.961318 0.894049 0.175 Uiso 1 1 calc R U . . .
H20P H 0.323056 0.988342 0.858431 0.175 Uiso 1 1 calc R U . . .
B1L B 0.7246(13) 0.6574(10) 0.8450(9) 0.136(4) Uani 0.307(8) 1 d D U P A 1
F2L F 0.7422(18) 0.6143(12) 0.8816(10) 0.135(6) Uani 0.307(8) 1 d D U P A 1
F3L F 0.7913(12) 0.6686(12) 0.8220(10) 0.145(5) Uani 0.307(8) 1 d D U P A 1
F4L F 0.6899(15) 0.6442(11) 0.8094(9) 0.139(5) Uani 0.307(8) 1 d D U P A 1
F5L F 0.6740(11) 0.7186(9) 0.8657(7) 0.160(5) Uani 0.307(8) 1 d D U P A 1
B6L B 0.7054(10) 0.8203(9) 0.6714(7) 0.151(4) Uani 0.712(8) 1 d D U P B 1
F7L F 0.6560(7) 0.7869(5) 0.6781(4) 0.167(3) Uani 0.712(8) 1 d D U P B 1
F8L F 0.7781(6) 0.7864(5) 0.6838(4) 0.171(4) Uani 0.712(8) 1 d D U P B 1
F9L F 0.7177(6) 0.8455(4) 0.6273(4) 0.136(3) Uani 0.712(8) 1 d D U P B 1
F10L F 0.6762(7) 0.8734(5) 0.7057(4) 0.177(4) Uani 0.712(8) 1 d D U P B 1
B11L B 0.4498(13) 0.4566(11) 0.9079(7) 0.184(4) Uani 0.462(9) 1 d D U P C 1
F12L F 0.4110(11) 0.4550(10) 0.9553(6) 0.193(5) Uani 0.462(9) 1 d D U P C 1
F13L F 0.5302(10) 0.4213(11) 0.9033(8) 0.192(5) Uani 0.462(9) 1 d D U P C 1
F14L F 0.4226(11) 0.4369(8) 0.8713(6) 0.195(5) Uani 0.462(9) 1 d D U P C 1
F15L F 0.4518(12) 0.5164(9) 0.8949(8) 0.190(5) Uani 0.462(9) 1 d D U P C 1
B1M B 0.7314(9) 0.6541(7) 0.8303(5) 0.131(3) Uani 0.693(8) 1 d D U P A 2
F2M F 0.7212(8) 0.6293(6) 0.8769(4) 0.132(3) Uani 0.693(8) 1 d D U P A 2
F3M F 0.7669(7) 0.6994(5) 0.8276(5) 0.149(3) Uani 0.693(8) 1 d D U P A 2
F4M F 0.6599(6) 0.6739(5) 0.8133(4) 0.142(3) Uani 0.693(8) 1 d D U P A 2
F5M F 0.7817(6) 0.6014(4) 0.7987(3) 0.155(3) Uani 0.693(8) 1 d D U P A 2
B6M B 0.6862(14) 0.8146(11) 0.6590(9) 0.159(4) Uani 0.288(8) 1 d D U P B 2
F7M F 0.6135(13) 0.8165(13) 0.6846(10) 0.171(6) Uani 0.288(8) 1 d D U P B 2
F8M F 0.7352(16) 0.8245(14) 0.6876(9) 0.162(5) Uani 0.288(8) 1 d D U P B 2
F9M F 0.6702(15) 0.8569(10) 0.6208(9) 0.152(6) Uani 0.288(8) 1 d D U P B 2
F10M F 0.7233(14) 0.7522(9) 0.6377(8) 0.165(5) Uani 0.288(8) 1 d D U P B 2
B11M B 0.4426(12) 0.4761(10) 0.9134(7) 0.182(4) Uani 0.538(9) 1 d D U P C 2
F12M F 0.4546(8) 0.5013(7) 0.9560(5) 0.187(4) Uani 0.538(9) 1 d D U P C 2
F13M F 0.5056(10) 0.4243(9) 0.8876(7) 0.197(5) Uani 0.538(9) 1 d D U P C 2
F14M F 0.4170(10) 0.5280(7) 0.8831(6) 0.170(4) Uani 0.538(9) 1 d D U P C 2
F15M F 0.3822(9) 0.4549(8) 0.9316(6) 0.187(5) Uani 0.538(9) 1 d D U P C 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Pd1 N1A 2.013(4) . ?
Pd1 N1C 2.016(4) . ?
Pd1 N1B 2.018(5) . ?
Pd1 N1D 2.031(5) . ?
Pd2 N1H 2.019(5) . ?
Pd2 N1G 2.020(5) . ?
Pd2 N8A 2.028(5) . ?
Pd2 N8B 2.071(5) . ?
Pd3 N8D 1.971(6) . ?
Pd3 N8C 1.965(6) . ?
Pd3 N1F 1.993(6) . ?
Pd3 N1E 2.072(7) . ?
Pd4 N8E 1.973(6) . ?
Pd4 N8F 2.016(6) . ?
Pd4 N8G 2.018(6) . ?
Pd4 N8H 2.019(6) . ?
N1A C2A 1.3900 . ?
N1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A Si7A 1.866(6) . ?
C6A H6A 0.9500 . ?
Si7A C15A 1.842(11) . ?
Si7A C14A 1.871(10) . ?
Si7A C12A 1.887(6) . ?
N8A C9A 1.3900 . ?
N8A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.446(12) . ?
C15A C20A 1.569(12) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.591(12) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.576(13) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.427(12) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.530(12) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
N1B C2B 1.3900 . ?
N1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B Si7B 1.936(6) . ?
C6B H6B 0.9500 . ?
Si7B C15B 1.818(14) . ?
Si7B C12B 1.876(6) . ?
Si7B C14B 1.873(11) . ?
N8B C9B 1.3900 . ?
N8B C13B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C20B 1.558(14) . ?
C15B C16B 1.571(16) . ?
C15B H15B 1.0000 . ?
C16B C17B 1.533(17) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.571(15) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.584(17) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.540(18) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
N1C C2C 1.3900 . ?
N1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C2C H2C 0.9500 . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9500 . ?
C4C C5C 1.3900 . ?
C4C H4C 0.9500 . ?
C5C C6C 1.3900 . ?
C5C Si7C 1.922(7) . ?
C6C H6C 0.9500 . ?
Si7C C14C 1.817(11) . ?
Si7C C15C 1.837(11) . ?
Si7C C12C 1.895(6) . ?
N8C C9C 1.3900 . ?
N8C C13C 1.3900 . ?
C9C C10C 1.3900 . ?
C9C H9C 0.9500 . ?
C10C C11C 1.3900 . ?
C10C H10C 0.9500 . ?
C11C C12C 1.3900 . ?
C11C H11C 0.9500 . ?
C12C C13C 1.3900 . ?
C13C H13C 0.9500 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C C16C 1.491(11) . ?
C15C C20C 1.560(11) . ?
C15C H15C 1.0000 . ?
C16C C17C 1.579(12) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C C18C 1.577(12) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.428(12) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C C20C 1.551(12) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
N1D C2D 1.3900 . ?
N1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C2D H2D 0.9500 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9500 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9500 . ?
C5D C6D 1.3900 . ?
C5D Si7D 1.901(7) . ?
C6D H6D 0.9500 . ?
Si7D C14D 1.818(13) . ?
Si7D C15D 1.828(12) . ?
Si7D C12D 1.887(6) . ?
N8D C9D 1.3900 . ?
N8D C13D 1.3900 . ?
C9D C10D 1.3900 . ?
C9D H9D 0.9500 . ?
C10D C11D 1.3900 . ?
C10D H10D 0.9500 . ?
C11D C12D 1.3900 . ?
C11D H11D 0.9500 . ?
C12D C13D 1.3900 . ?
C13D H13D 0.9500 . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15D C16D 1.549(15) . ?
C15D C20D 1.545(16) . ?
C15D H15D 1.0000 . ?
C16D C17D 1.601(16) . ?
C16D H16G 0.9900 . ?
C16D H16H 0.9900 . ?
C17D C18D 1.475(17) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C18D C19D 1.465(17) . ?
C18D H18G 0.9900 . ?
C18D H18H 0.9900 . ?
C19D C20D 1.576(17) . ?
C19D H19G 0.9900 . ?
C19D H19H 0.9900 . ?
C20D H20G 0.9900 . ?
C20D H20H 0.9900 . ?
N1E C2E 1.3900 . ?
N1E C6E 1.3900 . ?
C2E C3E 1.3900 . ?
C2E H2E 0.9500 . ?
C3E C4E 1.3900 . ?
C3E H3E 0.9500 . ?
C4E C5E 1.3900 . ?
C4E H4E 0.9500 . ?
C5E C6E 1.3900 . ?
C5E Si7E 1.890(8) . ?
C6E H6E 0.9500 . ?
Si7E C15E 1.773(14) . ?
Si7E C14E 1.916(13) . ?
Si7E C12E 1.982(9) . ?
N8E C9E 1.3900 . ?
N8E C13E 1.3900 . ?
C9E C10E 1.3900 . ?
C9E H9E 0.9500 . ?
C10E C11E 1.3900 . ?
C10E H10E 0.9500 . ?
C11E C12E 1.3900 . ?
C11E H11E 0.9500 . ?
C12E C13E 1.3900 . ?
C13E H13E 0.9500 . ?
C14E H14M 0.9800 . ?
C14E H14N 0.9800 . ?
C14E H14O 0.9800 . ?
C15E C16E 1.472(13) . ?
C15E C20E 1.571(13) . ?
C15E H15E 1.0000 . ?
C16E C17E 1.550(13) . ?
C16E H16I 0.9900 . ?
C16E H16J 0.9900 . ?
C17E C18E 1.569(13) . ?
C17E H17I 0.9900 . ?
C17E H17J 0.9900 . ?
C18E C19E 1.417(13) . ?
C18E H18I 0.9900 . ?
C18E H18J 0.9900 . ?
C19E C20E 1.528(13) . ?
C19E H19I 0.9900 . ?
C19E H19J 0.9900 . ?
C20E H20I 0.9900 . ?
C20E H20J 0.9900 . ?
N1F C2F 1.3900 . ?
N1F C6F 1.3900 . ?
C2F C3F 1.3900 . ?
C2F H2F 0.9500 . ?
C3F C4F 1.3900 . ?
C3F H3F 0.9500 . ?
C4F C5F 1.3900 . ?
C4F H4F 0.9500 . ?
C5F C6F 1.3900 . ?
C5F Si7F 1.889(10) . ?
C6F H6F 0.9500 . ?
Si7F C14F 1.840(16) . ?
Si7F C12F 1.883(9) . ?
Si7F C15F 1.945(15) . ?
N8F C9F 1.3900 . ?
N8F C13F 1.3900 . ?
C9F C10F 1.3900 . ?
C9F H9F 0.9500 . ?
C10F C11F 1.3900 . ?
C10F H10F 0.9500 . ?
C11F C12F 1.3900 . ?
C11F H11F 0.9500 . ?
C12F C13F 1.3900 . ?
C13F H13F 0.9500 . ?
C14F H14P 0.9800 . ?
C14F H14Q 0.9800 . ?
C14F H14R 0.9800 . ?
C15F C16F 1.462(13) . ?
C15F C20F 1.566(13) . ?
C15F H15F 1.0000 . ?
C16F C17F 1.629(14) . ?
C16F H16K 0.9900 . ?
C16F H16L 0.9900 . ?
C17F C18F 1.585(14) . ?
C17F H17K 0.9900 . ?
C17F H17L 0.9900 . ?
C18F C19F 1.400(14) . ?
C18F H18K 0.9900 . ?
C18F H18L 0.9900 . ?
C19F C20F 1.587(13) . ?
C19F H19K 0.9900 . ?
C19F H19L 0.9900 . ?
C20F H20K 0.9900 . ?
C20F H20L 0.9900 . ?
N1G C2G 1.3900 . ?
N1G C6G 1.3900 . ?
C2G C3G 1.3900 . ?
C2G H2G 0.9500 . ?
C3G C4G 1.3900 . ?
C3G H3G 0.9500 . ?
C4G C5G 1.3900 . ?
C4G H4G 0.9500 . ?
C5G C6G 1.3900 . ?
C5G Si7G 1.882(5) . ?
C6G H6G 0.9500 . ?
Si7G C14G 1.837(12) . ?
Si7G C12G 1.886(8) . ?
Si7G C15G 1.904(11) . ?
N8G C9G 1.3900 . ?
N8G C13G 1.3900 . ?
C9G C10G 1.3900 . ?
C9G H9G 0.9500 . ?
C10G C11G 1.3900 . ?
C10G H10G 0.9500 . ?
C11G C12G 1.3900 . ?
C11G H11G 0.9500 . ?
C12G C13G 1.3900 . ?
C13G H13G 0.9500 . ?
C14G H14S 0.9800 . ?
C14G H14T 0.9800 . ?
C14G H14U 0.9800 . ?
C15G C16G 1.546(17) . ?
C15G C20G 1.565(16) . ?
C15G H15G 1.0000 . ?
C16G C17G 1.575(16) . ?
C16G H16M 0.9900 . ?
C16G H16N 0.9900 . ?
C17G C18G 1.591(17) . ?
C17G H17M 0.9900 . ?
C17G H17N 0.9900 . ?
C18G C19G 1.546(19) . ?
C18G H18M 0.9900 . ?
C18G H18N 0.9900 . ?
C19G C20G 1.569(16) . ?
C19G H19M 0.9900 . ?
C19G H19N 0.9900 . ?
C20G H20M 0.9900 . ?
C20G H20N 0.9900 . ?
N1H C2H 1.3900 . ?
N1H C6H 1.3900 . ?
C2H C3H 1.3900 . ?
C2H H2H 0.9500 . ?
C3H C4H 1.3900 . ?
C3H H3H 0.9500 . ?
C4H C5H 1.3900 . ?
C4H H4H 0.9500 . ?
C5H C6H 1.3900 . ?
C5H Si7H 1.893(5) . ?
C6H H6H 0.9500 . ?
Si7H C14H 1.870(11) . ?
Si7H C12H 1.868(7) . ?
Si7H C15H 1.861(10) . ?
N8H C9H 1.3900 . ?
N8H C13H 1.3900 . ?
C9H C10H 1.3900 . ?
C9H H9H 0.9500 . ?
C10H C11H 1.3900 . ?
C10H H10H 0.9500 . ?
C11H C12H 1.3900 . ?
C11H H11H 0.9500 . ?
C12H C13H 1.3900 . ?
C13H H13H 0.9500 . ?
C14H H14V 0.9800 . ?
C14H H14W 0.9800 . ?
C14H H14$ 0.9800 . ?
C15H C16H 1.472(11) . ?
C15H C20H 1.587(11) . ?
C15H H15H 1.0000 . ?
C16H C17H 1.561(11) . ?
C16H H16O 0.9900 . ?
C16H H16P 0.9900 . ?
C17H C18H 1.572(12) . ?
C17H H17O 0.9900 . ?
C17H H17P 0.9900 . ?
C18H C19H 1.442(13) . ?
C18H H18O 0.9900 . ?
C18H H18P 0.9900 . ?
C19H C20H 1.538(11) . ?
C19H H19O 0.9900 . ?
C19H H19P 0.9900 . ?
C20H H20O 0.9900 . ?
C20H H20P 0.9900 . ?
B1L F4L 1.351(15) . ?
B1L F2L 1.375(12) . ?
B1L F3L 1.388(15) . ?
B1L F5L 1.392(15) . ?
B6L F9L 1.338(16) . ?
B6L F7L 1.364(14) . ?
B6L F8L 1.383(16) . ?
B6L F10L 1.394(16) . ?
B11L F14L 1.344(16) . ?
B11L F12L 1.369(14) . ?
B11L F15L 1.385(17) . ?
B11L F13L 1.388(17) . ?
B1M F5M 1.384(14) . ?
B1M F3M 1.386(13) . ?
B1M F2M 1.390(11) . ?
B1M F4M 1.401(14) . ?
B6M F10M 1.381(16) . ?
B6M F8M 1.379(16) . ?
B6M F7M 1.386(15) . ?
B6M F9M 1.397(17) . ?
B11M F15M 1.380(16) . ?
B11M F13M 1.385(16) . ?
B11M F12M 1.387(14) . ?
B11M F14M 1.400(16) . ?
 
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
N1A Pd1 N1C 178.9(3) . . ?
N1A Pd1 N1B 91.4(3) . . ?
N1C Pd1 N1B 87.5(3) . . ?
N1A Pd1 N1D 91.6(2) . . ?
N1C Pd1 N1D 89.4(3) . . ?
N1B Pd1 N1D 175.9(3) . . ?
N1H Pd2 N1G 88.7(3) . . ?
N1H Pd2 N8A 89.5(3) . . ?
N1G Pd2 N8A 176.8(3) . . ?
N1H Pd2 N8B 177.2(2) . . ?
N1G Pd2 N8B 91.4(3) . . ?
N8A Pd2 N8B 90.5(3) . . ?
N8D Pd3 N8C 90.4(3) . . ?
N8D Pd3 N1F 87.4(3) . . ?
N8C Pd3 N1F 175.9(4) . . ?
N8D Pd3 N1E 175.9(3) . . ?
N8C Pd3 N1E 92.1(3) . . ?
N1F Pd3 N1E 90.3(3) . . ?
N8E Pd4 N8F 89.4(4) . . ?
N8E Pd4 N8G 92.2(3) . . ?
N8F Pd4 N8G 177.7(4) . . ?
N8E Pd4 N8H 175.0(4) . . ?
N8F Pd4 N8H 92.6(4) . . ?
N8G Pd4 N8H 86.0(3) . . ?
C2A N1A C6A 120.0 . . ?
C2A N1A Pd1 118.8(4) . . ?
C6A N1A Pd1 121.2(4) . . ?
N1A C2A C3A 120.0 . . ?
N1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A Si7A 120.9(4) . . ?
C6A C5A Si7A 119.0(4) . . ?
C5A C6A N1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
N1A C6A H6A 120.0 . . ?
C15A Si7A C5A 113.4(5) . . ?
C15A Si7A C14A 108.5(5) . . ?
C5A Si7A C14A 110.3(4) . . ?
C15A Si7A C12A 105.1(4) . . ?
C5A Si7A C12A 110.7(3) . . ?
C14A Si7A C12A 108.5(4) . . ?
C9A N8A C13A 120.0 . . ?
C9A N8A Pd2 116.2(3) . . ?
C13A N8A Pd2 123.7(3) . . ?
C10A C9A N8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
N8A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A Si7A 119.0(4) . . ?
C11A C12A Si7A 121.0(4) . . ?
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 . . ?
C16A C15A C20A 109.8(9) . . ?
C16A C15A Si7A 120.9(8) . . ?
C20A C15A Si7A 114.0(8) . . ?
C16A C15A H15A 103.2 . . ?
C20A C15A H15A 103.2 . . ?
Si7A C15A H15A 103.2 . . ?
C15A C16A C17A 110.5(9) . . ?
C15A C16A H16A 109.5 . . ?
C17A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C17A C16A H16B 109.5 . . ?
H16A C16A H16B 108.1 . . ?
C18A C17A C16A 105.7(9) . . ?
C18A C17A H17A 110.6 . . ?
C16A C17A H17A 110.6 . . ?
C18A C17A H17B 110.6 . . ?
C16A C17A H17B 110.6 . . ?
H17A C17A H17B 108.7 . . ?
C19A C18A C17A 110.5(10) . . ?
C19A C18A H18A 109.6 . . ?
C17A C18A H18A 109.6 . . ?
C19A C18A H18B 109.6 . . ?
C17A C18A H18B 109.6 . . ?
H18A C18A H18B 108.1 . . ?
C18A C19A C20A 106.2(10) . . ?
C18A C19A H19A 110.5 . . ?
C20A C19A H19A 110.5 . . ?
C18A C19A H19B 110.5 . . ?
C20A C19A H19B 110.5 . . ?
H19A C19A H19B 108.7 . . ?
C19A C20A C15A 112.2(9) . . ?
C19A C20A H20A 109.2 . . ?
C15A C20A H20A 109.2 . . ?
C19A C20A H20B 109.2 . . ?
C15A C20A H20B 109.2 . . ?
H20A C20A H20B 107.9 . . ?
C2B N1B C6B 120.0 . . ?
C2B N1B Pd1 118.7(4) . . ?
C6B N1B Pd1 121.2(4) . . ?
C3B C2B N1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
N1B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B Si7B 118.6(4) . . ?
C4B C5B Si7B 121.4(4) . . ?
C5B C6B N1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
N1B C6B H6B 120.0 . . ?
C15B Si7B C12B 112.4(5) . . ?
C15B Si7B C14B 110.5(6) . . ?
C12B Si7B C14B 107.5(4) . . ?
C15B Si7B C5B 111.6(4) . . ?
C12B Si7B C5B 106.9(4) . . ?
C14B Si7B C5B 107.7(4) . . ?
C9B N8B C13B 120.0 . . ?
C9B N8B Pd2 121.4(3) . . ?
C13B N8B Pd2 118.6(3) . . ?
N8B C9B C10B 120.0 . . ?
N8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B Si7B 123.3(4) . . ?
C13B C12B Si7B 116.7(4) . . ?
C12B C13B N8B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
N8B C13B H13B 120.0 . . ?
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 110.3(10) . . ?
C20B C15B Si7B 111.0(10) . . ?
C16B C15B Si7B 113.8(8) . . ?
C20B C15B H15B 107.1 . . ?
C16B C15B H15B 107.1 . . ?
Si7B C15B H15B 107.1 . . ?
C17B C16B C15B 111.8(10) . . ?
C17B C16B H16C 109.3 . . ?
C15B C16B H16C 109.3 . . ?
C17B C16B H16D 109.3 . . ?
C15B C16B H16D 109.3 . . ?
H16C C16B H16D 107.9 . . ?
C16B C17B C18B 111.0(12) . . ?
C16B C17B H17C 109.4 . . ?
C18B C17B H17C 109.4 . . ?
C16B C17B H17D 109.4 . . ?
C18B C17B H17D 109.4 . . ?
H17C C17B H17D 108.0 . . ?
C17B C18B C19B 106.4(10) . . ?
C17B C18B H18C 110.4 . . ?
C19B C18B H18C 110.4 . . ?
C17B C18B H18D 110.4 . . ?
C19B C18B H18D 110.4 . . ?
H18C C18B H18D 108.6 . . ?
C20B C19B C18B 111.2(11) . . ?
C20B C19B H19C 109.4 . . ?
C18B C19B H19C 109.4 . . ?
C20B C19B H19D 109.4 . . ?
C18B C19B H19D 109.4 . . ?
H19C C19B H19D 108.0 . . ?
C19B C20B C15B 112.8(12) . . ?
C19B C20B H20C 109.0 . . ?
C15B C20B H20C 109.0 . . ?
C19B C20B H20D 109.0 . . ?
C15B C20B H20D 109.0 . . ?
H20C C20B H20D 107.8 . . ?
C2C N1C C6C 120.0 . . ?
C2C N1C Pd1 122.7(4) . . ?
C6C N1C Pd1 117.3(4) . . ?
N1C C2C C3C 120.0 . . ?
N1C C2C H2C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C Si7C 122.1(4) . . ?
C6C C5C Si7C 117.5(4) . . ?
C5C C6C N1C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
N1C C6C H6C 120.0 . . ?
C14C Si7C C15C 110.1(5) . . ?
C14C Si7C C12C 111.0(5) . . ?
C15C Si7C C12C 111.9(4) . . ?
C14C Si7C C5C 110.5(4) . . ?
C15C Si7C C5C 106.1(5) . . ?
C12C Si7C C5C 107.1(4) . . ?
C9C N8C C13C 120.0 . . ?
C9C N8C Pd3 119.3(4) . . ?
C13C N8C Pd3 119.1(4) . . ?
C10C C9C N8C 120.0 . . ?
C10C C9C H9C 120.0 . . ?
N8C C9C H9C 120.0 . . ?
C11C C10C C9C 120.0 . . ?
C11C C10C H10C 120.0 . . ?
C9C C10C H10C 120.0 . . ?
C12C C11C C10C 120.0 . . ?
C12C C11C H11C 120.0 . . ?
C10C C11C H11C 120.0 . . ?
C11C C12C C13C 120.0 . . ?
C11C C12C Si7C 123.1(4) . . ?
C13C C12C Si7C 116.7(4) . . ?
C12C C13C N8C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
N8C C13C H13C 120.0 . . ?
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 . . ?
C16C C15C C20C 110.6(9) . . ?
C16C C15C Si7C 113.5(7) . . ?
C20C C15C Si7C 114.5(8) . . ?
C16C C15C H15C 105.8 . . ?
C20C C15C H15C 105.8 . . ?
Si7C C15C H15C 105.8 . . ?
C15C C16C C17C 112.6(9) . . ?
C15C C16C H16E 109.1 . . ?
C17C C16C H16E 109.1 . . ?
C15C C16C H16F 109.1 . . ?
C17C C16C H16F 109.1 . . ?
H16E C16C H16F 107.8 . . ?
C18C C17C C16C 106.3(9) . . ?
C18C C17C H17E 110.5 . . ?
C16C C17C H17E 110.5 . . ?
C18C C17C H17F 110.5 . . ?
C16C C17C H17F 110.5 . . ?
H17E C17C H17F 108.7 . . ?
C19C C18C C17C 111.5(10) . . ?
C19C C18C H18E 109.3 . . ?
C17C C18C H18E 109.3 . . ?
C19C C18C H18F 109.3 . . ?
C17C C18C H18F 109.3 . . ?
H18E C18C H18F 108.0 . . ?
C18C C19C C20C 111.2(10) . . ?
C18C C19C H19E 109.4 . . ?
C20C C19C H19E 109.4 . . ?
C18C C19C H19F 109.4 . . ?
C20C C19C H19F 109.4 . . ?
H19E C19C H19F 108.0 . . ?
C15C C20C C19C 111.3(9) . . ?
C15C C20C H20E 109.4 . . ?
C19C C20C H20E 109.4 . . ?
C15C C20C H20F 109.4 . . ?
C19C C20C H20F 109.4 . . ?
H20E C20C H20F 108.0 . . ?
C2D N1D C6D 120.0 . . ?
C2D N1D Pd1 121.7(4) . . ?
C6D N1D Pd1 117.0(4) . . ?
C3D C2D N1D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
N1D C2D H2D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C6D C5D Si7D 116.2(4) . . ?
C4D C5D Si7D 123.7(4) . . ?
C5D C6D N1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
N1D C6D H6D 120.0 . . ?
C14D Si7D C15D 114.2(6) . . ?
C14D Si7D C12D 111.3(5) . . ?
C15D Si7D C12D 104.9(4) . . ?
C14D Si7D C5D 108.8(5) . . ?
C15D Si7D C5D 111.9(5) . . ?
C12D Si7D C5D 105.4(4) . . ?
C9D N8D C13D 120.0 . . ?
C9D N8D Pd3 119.8(5) . . ?
C13D N8D Pd3 120.2(5) . . ?
N8D C9D C10D 120.0 . . ?
N8D C9D H9D 120.0 . . ?
C10D C9D H9D 120.0 . . ?
C11D C10D C9D 120.0 . . ?
C11D C10D H10D 120.0 . . ?
C9D C10D H10D 120.0 . . ?
C10D C11D C12D 120.0 . . ?
C10D C11D H11D 120.0 . . ?
C12D C11D H11D 120.0 . . ?
C11D C12D C13D 120.0 . . ?
C11D C12D Si7D 121.0(5) . . ?
C13D C12D Si7D 118.5(5) . . ?
C12D C13D N8D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
N8D C13D H13D 120.0 . . ?
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 106.8(11) . . ?
C16D C15D Si7D 114.2(8) . . ?
C20D C15D Si7D 112.2(9) . . ?
C16D C15D H15D 107.8 . . ?
C20D C15D H15D 107.8 . . ?
Si7D C15D H15D 107.8 . . ?
C15D C16D C17D 108.5(10) . . ?
C15D C16D H16G 110.0 . . ?
C17D C16D H16G 110.0 . . ?
C15D C16D H16H 110.0 . . ?
C17D C16D H16H 110.0 . . ?
H16G C16D H16H 108.4 . . ?
C18D C17D C16D 107.8(12) . . ?
C18D C17D H17G 110.1 . . ?
C16D C17D H17G 110.1 . . ?
C18D C17D H17H 110.1 . . ?
C16D C17D H17H 110.1 . . ?
H17G C17D H17H 108.5 . . ?
C19D C18D C17D 107.1(13) . . ?
C19D C18D H18G 110.3 . . ?
C17D C18D H18G 110.3 . . ?
C19D C18D H18H 110.3 . . ?
C17D C18D H18H 110.3 . . ?
H18G C18D H18H 108.6 . . ?
C18D C19D C20D 110.6(13) . . ?
C18D C19D H19G 109.5 . . ?
C20D C19D H19G 109.5 . . ?
C18D C19D H19H 109.5 . . ?
C20D C19D H19H 109.5 . . ?
H19G C19D H19H 108.1 . . ?
C15D C20D C19D 109.6(11) . . ?
C15D C20D H20G 109.7 . . ?
C19D C20D H20G 109.7 . . ?
C15D C20D H20H 109.7 . . ?
C19D C20D H20H 109.7 . . ?
H20G C20D H20H 108.2 . . ?
C2E N1E C6E 120.0 . . ?
C2E N1E Pd3 120.3(5) . . ?
C6E N1E Pd3 119.7(5) . . ?
C3E C2E N1E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
N1E C2E H2E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E Si7E 117.6(6) . . ?
C4E C5E Si7E 122.3(6) . . ?
C5E C6E N1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
N1E C6E H6E 120.0 . . ?
C15E Si7E C5E 116.3(7) . . ?
C15E Si7E C14E 110.3(7) . . ?
C5E Si7E C14E 106.6(5) . . ?
C15E Si7E C12E 108.3(5) . . ?
C5E Si7E C12E 107.2(5) . . ?
C14E Si7E C12E 107.9(7) . . ?
C9E N8E C13E 120.0 . . ?
C9E N8E Pd4 118.8(6) . . ?
C13E N8E Pd4 121.2(6) . . ?
N8E C9E C10E 120.0 . . ?
N8E C9E H9E 120.0 . . ?
C10E C9E H9E 120.0 . . ?
C11E C10E C9E 120.0 . . ?
C11E C10E H10E 120.0 . . ?
C9E C10E H10E 120.0 . . ?
C10E C11E C12E 120.0 . . ?
C10E C11E H11E 120.0 . . ?
C12E C11E H11E 120.0 . . ?
C13E C12E C11E 120.0 . . ?
C13E C12E Si7E 118.3(6) . . ?
C11E C12E Si7E 121.6(6) . . ?
C12E C13E N8E 120.0 . . ?
C12E C13E H13E 120.0 . . ?
N8E C13E H13E 120.0 . . ?
Si7E C14E H14M 109.5 . . ?
Si7E C14E H14N 109.5 . . ?
H14M C14E H14N 109.5 . . ?
Si7E C14E H14O 109.5 . . ?
H14M C14E H14O 109.5 . . ?
H14N C14E H14O 109.5 . . ?
C16E C15E C20E 106.8(11) . . ?
C16E C15E Si7E 120.6(10) . . ?
C20E C15E Si7E 115.6(10) . . ?
C16E C15E H15E 103.9 . . ?
C20E C15E H15E 103.9 . . ?
Si7E C15E H15E 103.9 . . ?
C15E C16E C17E 111.1(11) . . ?
C15E C16E H16I 109.4 . . ?
C17E C16E H16I 109.4 . . ?
C15E C16E H16J 109.4 . . ?
C17E C16E H16J 109.4 . . ?
H16I C16E H16J 108.0 . . ?
C16E C17E C18E 109.0(11) . . ?
C16E C17E H17I 109.9 . . ?
C18E C17E H17I 109.9 . . ?
C16E C17E H17J 109.9 . . ?
C18E C17E H17J 109.9 . . ?
H17I C17E H17J 108.3 . . ?
C19E C18E C17E 113.5(12) . . ?
C19E C18E H18I 108.9 . . ?
C17E C18E H18I 108.9 . . ?
C19E C18E H18J 108.9 . . ?
C17E C18E H18J 108.9 . . ?
H18I C18E H18J 107.7 . . ?
C18E C19E C20E 109.5(12) . . ?
C18E C19E H19I 109.8 . . ?
C20E C19E H19I 109.8 . . ?
C18E C19E H19J 109.8 . . ?
C20E C19E H19J 109.8 . . ?
H19I C19E H19J 108.2 . . ?
C19E C20E C15E 117.7(11) . . ?
C19E C20E H20I 107.9 . . ?
C15E C20E H20I 107.9 . . ?
C19E C20E H20J 107.9 . . ?
C15E C20E H20J 107.9 . . ?
H20I C20E H20J 107.2 . . ?
C2F N1F C6F 120.0 . . ?
C2F N1F Pd3 118.7(5) . . ?
C6F N1F Pd3 121.2(5) . . ?
N1F C2F C3F 120.0 . . ?
N1F C2F H2F 120.0 . . ?
C3F C2F H2F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C5F C4F H4F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C4F C5F C6F 120.0 . . ?
C4F C5F Si7F 122.3(6) . . ?
C6F C5F Si7F 117.7(6) . . ?
C5F C6F N1F 120.0 . . ?
C5F C6F H6F 120.0 . . ?
N1F C6F H6F 120.0 . . ?
C14F Si7F C12F 116.0(9) . . ?
C14F Si7F C5F 105.6(8) . . ?
C12F Si7F C5F 107.4(5) . . ?
C14F Si7F C15F 110.9(8) . . ?
C12F Si7F C15F 109.0(6) . . ?
C5F Si7F C15F 107.4(7) . . ?
C9F N8F C13F 120.0 . . ?
C9F N8F Pd4 121.2(6) . . ?
C13F N8F Pd4 118.7(6) . . ?
N8F C9F C10F 120.0 . . ?
N8F C9F H9F 120.0 . . ?
C10F C9F H9F 120.0 . . ?
C11F C10F C9F 120.0 . . ?
C11F C10F H10F 120.0 . . ?
C9F C10F H10F 120.0 . . ?
C12F C11F C10F 120.0 . . ?
C12F C11F H11F 120.0 . . ?
C10F C11F H11F 120.0 . . ?
C13F C12F C11F 120.0 . . ?
C13F C12F Si7F 121.3(6) . . ?
C11F C12F Si7F 118.6(6) . . ?
C12F C13F N8F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
N8F C13F H13F 120.0 . . ?
Si7F C14F H14P 109.5 . . ?
Si7F C14F H14Q 109.5 . . ?
H14P C14F H14Q 109.5 . . ?
Si7F C14F H14R 109.5 . . ?
H14P C14F H14R 109.5 . . ?
H14Q C14F H14R 109.5 . . ?
C16F C15F C20F 111.0(13) . . ?
C16F C15F Si7F 106.5(11) . . ?
C20F C15F Si7F 112.2(10) . . ?
C16F C15F H15F 109.0 . . ?
C20F C15F H15F 109.0 . . ?
Si7F C15F H15F 109.0 . . ?
C15F C16F C17F 114.4(12) . . ?
C15F C16F H16K 108.7 . . ?
C17F C16F H16K 108.7 . . ?
C15F C16F H16L 108.7 . . ?
C17F C16F H16L 108.7 . . ?
H16K C16F H16L 107.6 . . ?
C18F C17F C16F 106.6(11) . . ?
C18F C17F H17K 110.4 . . ?
C16F C17F H17K 110.4 . . ?
C18F C17F H17L 110.4 . . ?
C16F C17F H17L 110.4 . . ?
H17K C17F H17L 108.6 . . ?
C19F C18F C17F 115.1(14) . . ?
C19F C18F H18K 108.5 . . ?
C17F C18F H18K 108.5 . . ?
C19F C18F H18L 108.5 . . ?
C17F C18F H18L 108.5 . . ?
H18K C18F H18L 107.5 . . ?
C18F C19F C20F 112.6(13) . . ?
C18F C19F H19K 109.1 . . ?
C20F C19F H19K 109.1 . . ?
C18F C19F H19L 109.1 . . ?
C20F C19F H19L 109.1 . . ?
H19K C19F H19L 107.8 . . ?
C15F C20F C19F 109.4(12) . . ?
C15F C20F H20K 109.8 . . ?
C19F C20F H20K 109.8 . . ?
C15F C20F H20L 109.8 . . ?
C19F C20F H20L 109.8 . . ?
H20K C20F H20L 108.2 . . ?
C2G N1G C6G 120.0 . . ?
C2G N1G Pd2 119.8(3) . . ?
C6G N1G Pd2 119.2(3) . . ?
N1G C2G C3G 120.0 . . ?
N1G C2G H2G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C3G C4G C5G 120.0 . . ?
C3G C4G H4G 120.0 . . ?
C5G C4G H4G 120.0 . . ?
C6G C5G C4G 120.0 . . ?
C6G C5G Si7G 117.5(4) . . ?
C4G C5G Si7G 122.4(4) . . ?
C5G C6G N1G 120.0 . . ?
C5G C6G H6G 120.0 . . ?
N1G C6G H6G 120.0 . . ?
C14G Si7G C5G 109.5(5) . . ?
C14G Si7G C12G 109.5(5) . . ?
C5G Si7G C12G 103.9(4) . . ?
C14G Si7G C15G 115.2(5) . . ?
C5G Si7G C15G 111.9(4) . . ?
C12G Si7G C15G 106.0(6) . . ?
C9G N8G C13G 120.0 . . ?
C9G N8G Pd4 126.2(6) . . ?
C13G N8G Pd4 113.7(6) . . ?
N8G C9G C10G 120.0 . . ?
N8G C9G H9G 120.0 . . ?
C10G C9G H9G 120.0 . . ?
C11G C10G C9G 120.0 . . ?
C11G C10G H10G 120.0 . . ?
C9G C10G H10G 120.0 . . ?
C10G C11G C12G 120.0 . . ?
C10G C11G H11G 120.0 . . ?
C12G C11G H11G 120.0 . . ?
C13G C12G C11G 120.0 . . ?
C13G C12G Si7G 119.6(5) . . ?
C11G C12G Si7G 120.0(5) . . ?
C12G C13G N8G 120.0 . . ?
C12G C13G H13G 120.0 . . ?
N8G C13G H13G 120.0 . . ?
Si7G C14G H14S 109.5 . . ?
Si7G C14G H14T 109.5 . . ?
H14S C14G H14T 109.5 . . ?
Si7G C14G H14U 109.5 . . ?
H14S C14G H14U 109.5 . . ?
H14T C14G H14U 109.5 . . ?
C16G C15G C20G 113.0(10) . . ?
C16G C15G Si7G 110.4(10) . . ?
C20G C15G Si7G 108.2(8) . . ?
C16G C15G H15G 108.4 . . ?
C20G C15G H15G 108.4 . . ?
Si7G C15G H15G 108.4 . . ?
C15G C16G C17G 106.3(12) . . ?
C15G C16G H16M 110.5 . . ?
C17G C16G H16M 110.5 . . ?
C15G C16G H16N 110.5 . . ?
C17G C16G H16N 110.5 . . ?
H16M C16G H16N 108.7 . . ?
C16G C17G C18G 109.3(11) . . ?
C16G C17G H17M 109.8 . . ?
C18G C17G H17M 109.8 . . ?
C16G C17G H17N 109.8 . . ?
C18G C17G H17N 109.8 . . ?
H17M C17G H17N 108.3 . . ?
C19G C18G C17G 111.5(11) . . ?
C19G C18G H18M 109.3 . . ?
C17G C18G H18M 109.3 . . ?
C19G C18G H18N 109.3 . . ?
C17G C18G H18N 109.3 . . ?
H18M C18G H18N 108.0 . . ?
C18G C19G C20G 107.6(13) . . ?
C18G C19G H19M 110.2 . . ?
C20G C19G H19M 110.2 . . ?
C18G C19G H19N 110.2 . . ?
C20G C19G H19N 110.2 . . ?
H19M C19G H19N 108.5 . . ?
C15G C20G C19G 108.7(10) . . ?
C15G C20G H20M 110.0 . . ?
C19G C20G H20M 110.0 . . ?
C15G C20G H20N 110.0 . . ?
C19G C20G H20N 110.0 . . ?
H20M C20G H20N 108.3 . . ?
C2H N1H C6H 120.0 . . ?
C2H N1H Pd2 121.1(4) . . ?
C6H N1H Pd2 118.9(4) . . ?
N1H C2H C3H 120.0 . . ?
N1H C2H H2H 120.0 . . ?
C3H C2H H2H 120.0 . . ?
C2H C3H C4H 120.0 . . ?
C2H C3H H3H 120.0 . . ?
C4H C3H H3H 120.0 . . ?
C5H C4H C3H 120.0 . . ?
C5H C4H H4H 120.0 . . ?
C3H C4H H4H 120.0 . . ?
C4H C5H C6H 120.0 . . ?
C4H C5H Si7H 122.5(4) . . ?
C6H C5H Si7H 117.1(4) . . ?
C5H C6H N1H 120.0 . . ?
C5H C6H H6H 120.0 . . ?
N1H C6H H6H 120.0 . . ?
C14H Si7H C12H 106.4(4) . . ?
C14H Si7H C15H 113.0(5) . . ?
C12H Si7H C15H 113.4(5) . . ?
C14H Si7H C5H 110.9(4) . . ?
C12H Si7H C5H 105.9(4) . . ?
C15H Si7H C5H 107.0(4) . . ?
C9H N8H C13H 120.0 . . ?
C9H N8H Pd4 117.2(5) . . ?
C13H N8H Pd4 121.6(5) . . ?
C10H C9H N8H 120.0 . . ?
C10H C9H H9H 120.0 . . ?
N8H C9H H9H 120.0 . . ?
C9H C10H C11H 120.0 . . ?
C9H C10H H10H 120.0 . . ?
C11H C10H H10H 120.0 . . ?
C10H C11H C12H 120.0 . . ?
C10H C11H H11H 120.0 . . ?
C12H C11H H11H 120.0 . . ?
C13H C12H C11H 120.0 . . ?
C13H C12H Si7H 117.1(5) . . ?
C11H C12H Si7H 122.9(5) . . ?
C12H C13H N8H 120.0 . . ?
C12H C13H H13H 120.0 . . ?
N8H C13H H13H 120.0 . . ?
Si7H C14H H14V 109.5 . . ?
Si7H C14H H14W 109.5 . . ?
H14V C14H H14W 109.5 . . ?
Si7H C14H H14$ 109.5 . . ?
H14V C14H H14$ 109.5 . . ?
H14W C14H H14$ 109.5 . . ?
C16H C15H C20H 112.2(9) . . ?
C16H C15H Si7H 113.1(7) . . ?
C20H C15H Si7H 113.1(7) . . ?
C16H C15H H15H 105.9 . . ?
C20H C15H H15H 105.9 . . ?
Si7H C15H H15H 105.9 . . ?
C15H C16H C17H 116.6(9) . . ?
C15H C16H H16O 108.1 . . ?
C17H C16H H16O 108.1 . . ?
C15H C16H H16P 108.1 . . ?
C17H C16H H16P 108.1 . . ?
H16O C16H H16P 107.3 . . ?
C16H C17H C18H 105.2(8) . . ?
C16H C17H H17O 110.7 . . ?
C18H C17H H17O 110.7 . . ?
C16H C17H H17P 110.7 . . ?
C18H C17H H17P 110.7 . . ?
H17O C17H H17P 108.8 . . ?
C19H C18H C17H 113.2(11) . . ?
C19H C18H H18O 108.9 . . ?
C17H C18H H18O 108.9 . . ?
C19H C18H H18P 108.9 . . ?
C17H C18H H18P 108.9 . . ?
H18O C18H H18P 107.8 . . ?
C18H C19H C20H 112.3(10) . . ?
C18H C19H H19O 109.2 . . ?
C20H C19H H19O 109.2 . . ?
C18H C19H H19P 109.2 . . ?
C20H C19H H19P 109.2 . . ?
H19O C19H H19P 107.9 . . ?
C19H C20H C15H 108.4(8) . . ?
C19H C20H H20O 110.0 . . ?
C15H C20H H20O 110.0 . . ?
C19H C20H H20P 110.0 . . ?
C15H C20H H20P 110.0 . . ?
H20O C20H H20P 108.4 . . ?
F4L B1L F2L 118.4(16) . . ?
F4L B1L F3L 108.5(15) . . ?
F2L B1L F3L 110.5(15) . . ?
F4L B1L F5L 104.9(14) . . ?
F2L B1L F5L 110.8(15) . . ?
F3L B1L F5L 102.4(14) . . ?
F9L B6L F7L 118.7(14) . . ?
F9L B6L F8L 108.3(13) . . ?
F7L B6L F8L 113.2(14) . . ?
F9L B6L F10L 104.1(13) . . ?
F7L B6L F10L 109.7(14) . . ?
F8L B6L F10L 101.1(13) . . ?
F14L B11L F12L 115.5(16) . . ?
F14L B11L F15L 105.2(15) . . ?
F12L B11L F15L 115.3(17) . . ?
F14L B11L F13L 109.6(16) . . ?
F12L B11L F13L 110.3(16) . . ?
F15L B11L F13L 99.6(15) . . ?
F5M B1M F3M 107.3(11) . . ?
F5M B1M F2M 105.1(11) . . ?
F3M B1M F2M 114.7(12) . . ?
F5M B1M F4M 104.8(11) . . ?
F3M B1M F4M 115.1(12) . . ?
F2M B1M F4M 108.9(11) . . ?
F10M B6M F8M 107.1(16) . . ?
F10M B6M F7M 104.3(15) . . ?
F8M B6M F7M 115.9(17) . . ?
F10M B6M F9M 108.2(16) . . ?
F8M B6M F9M 114.6(16) . . ?
F7M B6M F9M 106.0(15) . . ?
F15M B11M F13M 108.0(15) . . ?
F15M B11M F12M 102.9(14) . . ?
F13M B11M F12M 116.7(16) . . ?
F15M B11M F14M 110.6(15) . . ?
F13M B11M F14M 111.8(15) . . ?
F12M B11M F14M 106.5(14) . . ?
 
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 179.5(4) . . . . ?
N1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A Si7A -177.4(5) . . . . ?
C4A C5A C6A N1A 0.0 . . . . ?
Si7A C5A C6A N1A 177.4(5) . . . . ?
C2A N1A C6A C5A 0.0 . . . . ?
Pd1 N1A C6A C5A -179.5(4) . . . . ?
C4A C5A Si7A C15A 148.8(5) . . . . ?
C6A C5A Si7A C15A -28.7(6) . . . . ?
C4A C5A Si7A C14A 26.8(6) . . . . ?
C6A C5A Si7A C14A -150.6(5) . . . . ?
C4A C5A Si7A C12A -93.3(4) . . . . ?
C6A C5A Si7A C12A 89.3(4) . . . . ?
C13A N8A C9A C10A 0.0 . . . . ?
Pd2 N8A C9A C10A -176.6(4) . . . . ?
N8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C11A C12A Si7A -177.5(5) . . . . ?
C15A Si7A C12A C13A 97.8(5) . . . . ?
C5A Si7A C12A C13A -25.1(5) . . . . ?
C14A Si7A C12A C13A -146.2(5) . . . . ?
C15A Si7A C12A C11A -84.7(5) . . . . ?
C5A Si7A C12A C11A 152.4(4) . . . . ?
C14A Si7A C12A C11A 31.3(6) . . . . ?
C11A C12A C13A N8A 0.0 . . . . ?
Si7A C12A C13A N8A 177.5(5) . . . . ?
C9A N8A C13A C12A 0.0 . . . . ?
Pd2 N8A C13A C12A 176.3(4) . . . . ?
C5A Si7A C15A C16A 77.9(12) . . . . ?
C14A Si7A C15A C16A -159.2(11) . . . . ?
C12A Si7A C15A C16A -43.2(12) . . . . ?
C5A Si7A C15A C20A -56.4(10) . . . . ?
C14A Si7A C15A C20A 66.5(10) . . . . ?
C12A Si7A C15A C20A -177.5(8) . . . . ?
C20A C15A C16A C17A -55.8(14) . . . . ?
Si7A C15A C16A C17A 168.3(9) . . . . ?
C15A C16A C17A C18A 59.1(14) . . . . ?
C16A C17A C18A C19A -65.4(14) . . . . ?
C17A C18A C19A C20A 65.8(14) . . . . ?
C18A C19A C20A C15A -60.6(14) . . . . ?
C16A C15A C20A C19A 56.8(15) . . . . ?
Si7A C15A C20A C19A -163.9(9) . . . . ?
C6B N1B C2B C3B 0.0 . . . . ?
Pd1 N1B C2B C3B -176.4(5) . . . . ?
N1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B Si7B 177.0(6) . . . . ?
C4B C5B C6B N1B 0.0 . . . . ?
Si7B C5B C6B N1B -177.1(5) . . . . ?
C2B N1B C6B C5B 0.0 . . . . ?
Pd1 N1B C6B C5B 176.3(5) . . . . ?
C13B N8B C9B C10B 0.0 . . . . ?
Pd2 N8B C9B C10B 179.1(4) . . . . ?
N8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C10B C11B C12B Si7B -177.9(5) . . . . ?
C15B Si7B C12B C11B 153.7(5) . . . . ?
C14B Si7B C12B C11B 31.8(6) . . . . ?
C5B Si7B C12B C11B -83.5(5) . . . . ?
C15B Si7B C12B C13B -24.3(6) . . . . ?
C14B Si7B C12B C13B -146.1(5) . . . . ?
C5B Si7B C12B C13B 98.5(4) . . . . ?
C11B C12B C13B N8B 0.0 . . . . ?
Si7B C12B C13B N8B 178.0(5) . . . . ?
C9B N8B C13B C12B 0.0 . . . . ?
Pd2 N8B C13B C12B -179.1(4) . . . . ?
C12B Si7B C15B C20B 176.3(7) . . . . ?
C14B Si7B C15B C20B -63.6(9) . . . . ?
C5B Si7B C15B C20B 56.2(9) . . . . ?
C12B Si7B C15B C16B -58.6(10) . . . . ?
C14B Si7B C15B C16B 61.6(10) . . . . ?
C5B Si7B C15B C16B -178.7(8) . . . . ?
C20B C15B C16B C17B -52.8(15) . . . . ?
Si7B C15B C16B C17B -178.3(9) . . . . ?
C15B C16B C17B C18B 59.7(14) . . . . ?
C16B C17B C18B C19B -61.4(14) . . . . ?
C17B C18B C19B C20B 59.5(15) . . . . ?
C18B C19B C20B C15B -56.7(14) . . . . ?
C16B C15B C20B C19B 51.5(15) . . . . ?
Si7B C15B C20B C19B 178.5(9) . . . . ?
C6C N1C C2C C3C 0.0 . . . . ?
Pd1 N1C C2C C3C -178.8(5) . . . . ?
N1C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C3C C4C C5C Si7C -172.5(6) . . . . ?
C4C C5C C6C N1C 0.0 . . . . ?
Si7C C5C C6C N1C 172.8(6) . . . . ?
C2C N1C C6C C5C 0.0 . . . . ?
Pd1 N1C C6C C5C 178.9(5) . . . . ?
C13C N8C C9C C10C 0.0 . . . . ?
Pd3 N8C C9C C10C 165.2(6) . . . . ?
N8C C9C C10C C11C 0.0 . . . . ?
C9C C10C C11C C12C 0.0 . . . . ?
C10C C11C C12C C13C 0.0 . . . . ?
C10C C11C C12C Si7C -175.7(7) . . . . ?
C14C Si7C C12C C11C -131.0(6) . . . . ?
C15C Si7C C12C C11C -7.5(7) . . . . ?
C5C Si7C C12C C11C 108.4(5) . . . . ?
C14C Si7C C12C C13C 53.2(6) . . . . ?
C15C Si7C C12C C13C 176.7(5) . . . . ?
C5C Si7C C12C C13C -67.5(6) . . . . ?
C11C C12C C13C N8C 0.0 . . . . ?
Si7C C12C C13C N8C 176.0(6) . . . . ?
C9C N8C C13C C12C 0.0 . . . . ?
Pd3 N8C C13C C12C -165.3(6) . . . . ?
C14C Si7C C15C C16C -70.8(10) . . . . ?
C12C Si7C C15C C16C 165.3(8) . . . . ?
C5C Si7C C15C C16C 48.8(9) . . . . ?
C14C Si7C C15C C20C 57.4(9) . . . . ?
C12C Si7C C15C C20C -66.5(9) . . . . ?
C5C Si7C C15C C20C 177.0(7) . . . . ?
C20C C15C C16C C17C 54.8(14) . . . . ?
Si7C C15C C16C C17C -175.0(8) . . . . ?
C15C C16C C17C C18C -57.3(13) . . . . ?
C16C C17C C18C C19C 60.6(13) . . . . ?
C17C C18C C19C C20C -61.4(14) . . . . ?
C16C C15C C20C C19C -52.0(13) . . . . ?
Si7C C15C C20C C19C 178.4(8) . . . . ?
C18C C19C C20C C15C 56.1(14) . . . . ?
C6D N1D C2D C3D 0.0 . . . . ?
Pd1 N1D C2D C3D 166.5(4) . . . . ?
N1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C3D C4D C5D Si7D -175.9(5) . . . . ?
C4D C5D C6D N1D 0.0 . . . . ?
Si7D C5D C6D N1D 176.2(5) . . . . ?
C2D N1D C6D C5D 0.0 . . . . ?
Pd1 N1D C6D C5D -167.1(4) . . . . ?
C13D N8D C9D C10D 0.0 . . . . ?
Pd3 N8D C9D C10D 179.3(5) . . . . ?
N8D C9D C10D C11D 0.0 . . . . ?
C9D C10D C11D C12D 0.0 . . . . ?
C10D C11D C12D C13D 0.0 . . . . ?
C10D C11D C12D Si7D -171.8(5) . . . . ?
C14D Si7D C12D C11D -158.9(6) . . . . ?
C15D Si7D C12D C11D 77.1(6) . . . . ?
C5D Si7D C12D C11D -41.1(5) . . . . ?
C14D Si7D C12D C13D 29.2(6) . . . . ?
C15D Si7D C12D C13D -94.8(6) . . . . ?
C5D Si7D C12D C13D 147.0(4) . . . . ?
C11D C12D C13D N8D 0.0 . . . . ?
Si7D C12D C13D N8D 172.0(5) . . . . ?
C9D N8D C13D C12D 0.0 . . . . ?
Pd3 N8D C13D C12D -179.3(5) . . . . ?
C14D Si7D C15D C16D 52.1(12) . . . . ?
C12D Si7D C15D C16D 174.2(9) . . . . ?
C5D Si7D C15D C16D -72.0(11) . . . . ?
C14D Si7D C15D C20D -69.5(11) . . . . ?
C12D Si7D C15D C20D 52.6(11) . . . . ?
C5D Si7D C15D C20D 166.4(9) . . . . ?
C20D C15D C16D C17D -59.0(14) . . . . ?
Si7D C15D C16D C17D 176.4(10) . . . . ?
C15D C16D C17D C18D 65.4(15) . . . . ?
C16D C17D C18D C19D -66.8(16) . . . . ?
C17D C18D C19D C20D 65.4(17) . . . . ?
C16D C15D C20D C19D 56.7(15) . . . . ?
Si7D C15D C20D C19D -177.6(10) . . . . ?
C18D C19D C20D C15D -61.2(17) . . . . ?
C6E N1E C2E C3E 0.0 . . . . ?
Pd3 N1E C2E C3E -178.4(6) . . . . ?
N1E C2E C3E C4E 0.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C3E C4E C5E Si7E -176.6(8) . . . . ?
C4E C5E C6E N1E 0.0 . . . . ?
Si7E C5E C6E N1E 176.8(7) . . . . ?
C2E N1E C6E C5E 0.0 . . . . ?
Pd3 N1E C6E C5E 178.4(6) . . . . ?
C6E C5E Si7E C15E -26.2(8) . . . . ?
C4E C5E Si7E C15E 150.5(7) . . . . ?
C6E C5E Si7E C14E -149.7(7) . . . . ?
C4E C5E Si7E C14E 27.0(9) . . . . ?
C6E C5E Si7E C12E 95.0(6) . . . . ?
C4E C5E Si7E C12E -88.3(6) . . . . ?
C13E N8E C9E C10E 0.0 . . . . ?
Pd4 N8E C9E C10E -178.1(6) . . . . ?
N8E C9E C10E C11E 0.0 . . . . ?
C9E C10E C11E C12E 0.0 . . . . ?
C10E C11E C12E C13E 0.0 . . . . ?
C10E C11E C12E Si7E 176.8(7) . . . . ?
C11E C12E C13E N8E 0.0 . . . . ?
Si7E C12E C13E N8E -176.9(7) . . . . ?
C9E N8E C13E C12E 0.0 . . . . ?
Pd4 N8E C13E C12E 178.1(6) . . . . ?
C5E Si7E C15E C16E 73.4(13) . . . . ?
C14E Si7E C15E C16E -165.0(12) . . . . ?
C12E Si7E C15E C16E -47.2(14) . . . . ?
C5E Si7E C15E C20E -57.6(13) . . . . ?
C14E Si7E C15E C20E 63.9(13) . . . . ?
C12E Si7E C15E C20E -178.3(10) . . . . ?
C20E C15E C16E C17E -56.1(16) . . . . ?
Si7E C15E C16E C17E 169.2(11) . . . . ?
C15E C16E C17E C18E 60.7(16) . . . . ?
C16E C17E C18E C19E -58.5(17) . . . . ?
C17E C18E C19E C20E 51.8(18) . . . . ?
C18E C19E C20E C15E -51(2) . . . . ?
C16E C15E C20E C19E 52.5(18) . . . . ?
Si7E C15E C20E C19E -170.1(11) . . . . ?
C6F N1F C2F C3F 0.0 . . . . ?
Pd3 N1F C2F C3F -176.5(5) . . . . ?
N1F C2F C3F C4F 0.0 . . . . ?
C2F C3F C4F C5F 0.0 . . . . ?
C3F C4F C5F C6F 0.0 . . . . ?
C3F C4F C5F Si7F 178.6(6) . . . . ?
C4F C5F C6F N1F 0.0 . . . . ?
Si7F C5F C6F N1F -178.6(6) . . . . ?
C2F N1F C6F C5F 0.0 . . . . ?
Pd3 N1F C6F C5F 176.4(5) . . . . ?
C4F C5F Si7F C14F 27.8(9) . . . . ?
C6F C5F Si7F C14F -153.6(7) . . . . ?
C4F C5F Si7F C12F 152.3(5) . . . . ?
C6F C5F Si7F C12F -29.2(6) . . . . ?
C4F C5F Si7F C15F -90.6(7) . . . . ?
C6F C5F Si7F C15F 88.0(7) . . . . ?
C13F N8F C9F C10F 0.0 . . . . ?
Pd4 N8F C9F C10F -175.9(7) . . . . ?
N8F C9F C10F C11F 0.0 . . . . ?
C9F C10F C11F C12F 0.0 . . . . ?
C10F C11F C12F C13F 0.0 . . . . ?
C10F C11F C12F Si7F 175.8(8) . . . . ?
C14F Si7F C12F C13F -140.3(8) . . . . ?
C5F Si7F C12F C13F 101.9(6) . . . . ?
C15F Si7F C12F C13F -14.3(9) . . . . ?
C14F Si7F C12F C11F 44.0(10) . . . . ?
C5F Si7F C12F C11F -73.9(7) . . . . ?
C15F Si7F C12F C11F 170.0(7) . . . . ?
C11F C12F C13F N8F 0.0 . . . . ?
Si7F C12F C13F N8F -175.7(8) . . . . ?
C9F N8F C13F C12F 0.0 . . . . ?
Pd4 N8F C13F C12F 176.0(7) . . . . ?
C20F C15F C16F C17F -55.4(19) . . . . ?
Si7F C15F C16F C17F -177.8(11) . . . . ?
C15F C16F C17F C18F 51(2) . . . . ?
C16F C17F C18F C19F -52(2) . . . . ?
C17F C18F C19F C20F 58(2) . . . . ?
C16F C15F C20F C19F 55.0(19) . . . . ?
Si7F C15F C20F C19F 174.1(11) . . . . ?
C18F C19F C20F C15F -57(2) . . . . ?
C6G N1G C2G C3G 0.0 . . . . ?
Pd2 N1G C2G C3G 168.6(5) . . . . ?
N1G C2G C3G C4G 0.0 . . . . ?
C2G C3G C4G C5G 0.0 . . . . ?
C3G C4G C5G C6G 0.0 . . . . ?
C3G C4G C5G Si7G -175.9(6) . . . . ?
C4G C5G C6G N1G 0.0 . . . . ?
Si7G C5G C6G N1G 176.1(6) . . . . ?
C2G N1G C6G C5G 0.0 . . . . ?
Pd2 N1G C6G C5G -168.7(5) . . . . ?
C6G C5G Si7G C14G 47.9(6) . . . . ?
C4G C5G Si7G C14G -136.1(5) . . . . ?
C6G C5G Si7G C12G -69.1(5) . . . . ?
C4G C5G Si7G C12G 106.9(5) . . . . ?
C6G C5G Si7G C15G 176.9(6) . . . . ?
C4G C5G Si7G C15G -7.1(7) . . . . ?
C13G N8G C9G C10G 0.0 . . . . ?
Pd4 N8G C9G C10G -176.7(5) . . . . ?
N8G C9G C10G C11G 0.0 . . . . ?
C9G C10G C11G C12G 0.0 . . . . ?
C10G C11G C12G C13G 0.0 . . . . ?
C10G C11G C12G Si7G -173.2(6) . . . . ?
C14G Si7G C12G C13G 31.9(6) . . . . ?
C5G Si7G C12G C13G 148.7(4) . . . . ?
C15G Si7G C12G C13G -93.1(5) . . . . ?
C14G Si7G C12G C11G -154.9(5) . . . . ?
C5G Si7G C12G C11G -38.0(5) . . . . ?
C15G Si7G C12G C11G 80.1(6) . . . . ?
C11G C12G C13G N8G 0.0 . . . . ?
Si7G C12G C13G N8G 173.2(6) . . . . ?
C9G N8G C13G C12G 0.0 . . . . ?
Pd4 N8G C13G C12G 177.1(4) . . . . ?
C20G C15G C16G C17G -60.9(13) . . . . ?
Si7G C15G C16G C17G 177.7(8) . . . . ?
C15G C16G C17G C18G 58.3(14) . . . . ?
C16G C17G C18G C19G -61.4(17) . . . . ?
C17G C18G C19G C20G 60.2(15) . . . . ?
C16G C15G C20G C19G 62.2(15) . . . . ?
Si7G C15G C20G C19G -175.3(10) . . . . ?
C18G C19G C20G C15G -58.7(15) . . . . ?
C6H N1H C2H C3H 0.0 . . . . ?
Pd2 N1H C2H C3H -179.1(4) . . . . ?
N1H C2H C3H C4H 0.0 . . . . ?
C2H C3H C4H C5H 0.0 . . . . ?
C3H C4H C5H C6H 0.0 . . . . ?
C3H C4H C5H Si7H -172.9(5) . . . . ?
C4H C5H C6H N1H 0.0 . . . . ?
Si7H C5H C6H N1H 173.3(5) . . . . ?
C2H N1H C6H C5H 0.0 . . . . ?
Pd2 N1H C6H C5H 179.1(4) . . . . ?
C4H C5H Si7H C14H -161.8(5) . . . . ?
C6H C5H Si7H C14H 25.1(5) . . . . ?
C4H C5H Si7H C12H -46.8(5) . . . . ?
C6H C5H Si7H C12H 140.1(4) . . . . ?
C4H C5H Si7H C15H 74.5(6) . . . . ?
C6H C5H Si7H C15H -98.6(5) . . . . ?
C13H N8H C9H C10H 0.0 . . . . ?
Pd4 N8H C9H C10H 167.4(5) . . . . ?
N8H C9H C10H C11H 0.0 . . . . ?
C9H C10H C11H C12H 0.0 . . . . ?
C10H C11H C12H C13H 0.0 . . . . ?
C10H C11H C12H Si7H -178.8(6) . . . . ?
C14H Si7H C12H C13H 47.9(6) . . . . ?
C15H Si7H C12H C13H 172.8(5) . . . . ?
C5H Si7H C12H C13H -70.2(5) . . . . ?
C14H Si7H C12H C11H -133.2(5) . . . . ?
C15H Si7H C12H C11H -8.3(7) . . . . ?
C5H Si7H C12H C11H 108.7(5) . . . . ?
C11H C12H C13H N8H 0.0 . . . . ?
Si7H C12H C13H N8H 178.9(6) . . . . ?
C9H N8H C13H C12H 0.0 . . . . ?
Pd4 N8H C13H C12H -166.8(6) . . . . ?
C14H Si7H C15H C16H -73.2(9) . . . . ?
C12H Si7H C15H C16H 165.5(8) . . . . ?
C5H Si7H C15H C16H 49.1(10) . . . . ?
C14H Si7H C15H C20H 55.7(10) . . . . ?
C12H Si7H C15H C20H -65.5(10) . . . . ?
C5H Si7H C15H C20H 178.1(8) . . . . ?
C20H C15H C16H C17H 51.9(14) . . . . ?
Si7H C15H C16H C17H -178.7(8) . . . . ?
C15H C16H C17H C18H -52.2(15) . . . . ?
C16H C17H C18H C19H 56.9(15) . . . . ?
C17H C18H C19H C20H -63.3(15) . . . . ?
C18H C19H C20H C15H 56.4(15) . . . . ?
C16H C15H C20H C19H -49.9(14) . . . . ?
Si7H C15H C20H C19H -179.4(9) . . . . ?
 
_refine_diff_density_max    3.137
_refine_diff_density_min   -1.550
_refine_diff_density_rms    0.089










############






 
data_BF4_exchange_sq
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C146 H206 B8 F32 N16 O5 Pd4 S5 Si8' 
_chemical_formula_weight          3770.36

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'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    17.968(4)
_cell_length_b                    18.783(4)
_cell_length_c                    20.866(4)
_cell_angle_alpha                 104.55(3)
_cell_angle_beta                  108.76(3)
_cell_angle_gamma                 106.52(3)
_cell_volume                      5919(3)
_cell_formula_units_Z             1
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     113060
_cell_measurement_theta_min       0.401
_cell_measurement_theta_max       33.749
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.058          
_exptl_crystal_F_000              1938
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.065
_exptl_crystal_size_mid           0.050
_exptl_crystal_size_min           0.030
_exptl_absorpt_coefficient_mu     0.425
_shelx_estimated_absorpt_T_min    0.973
_shelx_estimated_absorpt_T_max    0.987
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.868
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    'HKL3000sm Scalepack'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.700
_diffrn_radiation_type            synchrotron
_diffrn_source                    'PLSII 2D bending magnet'
_diffrn_measurement_device_type   'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method        'omega scan'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             59557
_diffrn_reflns_av_unetI/netI      0.0789
_diffrn_reflns_av_R_equivalents   0.0506
_diffrn_reflns_limit_h_min        -24
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          1.286
_diffrn_reflns_theta_max          28.000
_diffrn_reflns_theta_full         24.835
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              29900
_reflns_number_gt                 17326
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'PAL BL2D-SMDC Program'
_computing_cell_refinement        'HKL3000sm'
_computing_data_reduction         'HKL3000sm'
_computing_structure_solution     SHELXS
_computing_structure_refinement   SHELXL
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1852P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          29900
_refine_ls_number_parameters      1199
_refine_ls_number_restraints      1205
_refine_ls_R_factor_all           0.1279
_refine_ls_R_factor_gt            0.0906
_refine_ls_wR_factor_ref          0.2966
_refine_ls_wR_factor_gt           0.2776
_refine_ls_goodness_of_fit_ref    1.075
_refine_ls_restrained_S_all       1.127
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
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
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Pd1 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_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_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) . . . . ?
 
_refine_diff_density_max    1.879
_refine_diff_density_min   -1.401
_refine_diff_density_rms    0.119


