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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NO3_1_ClO4_5
_database_code_depnum_ccdc_archive 'CCDC 1966340'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_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            'C95 H101 Cl4 N15 O40 Pd3'
_chemical_formula_weight         2553.90

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'
Cl Cl 0.1798 0.2039 '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      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                   14.393(3)
_cell_length_b                   19.113(4)
_cell_length_c                   23.510(5)
_cell_angle_alpha                98.23(3)
_cell_angle_beta                 106.16(3)
_cell_angle_gamma                90.40(3)
_cell_volume                     6140(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    80674
_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    1.381
_exptl_crystal_F_000             2604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.819
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            40928
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.466
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        27.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             20519
_reflns_number_gt                11521
_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 (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  CIFTAB
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         20519
_refine_ls_number_parameters     1455
_refine_ls_number_restraints     1540
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.1065
_refine_ls_wR_factor_ref         0.3226
_refine_ls_wR_factor_gt          0.2957
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_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
N1 N 0.0861(8) 0.8316(5) 0.2743(5) 0.116(3) Uani 1 1 d . U . . .
C1 C 0.4592(7) 0.7189(5) 0.6192(4) 0.0686(19) Uani 1 1 d . U . . .
H1 H 0.416070 0.722897 0.581173 0.082 Uiso 1 1 calc R U . . .
Pd01 Pd 0.29281(5) 0.64076(3) 0.63875(3) 0.0578(2) Uani 1 1 d . U . . .
N2 N 0.2415(6) 0.7350(4) 0.6675(3) 0.0721(17) Uani 1 1 d . U . . .
O2 O 0.1502(11) 0.8807(6) 0.5565(4) 0.190(4) Uani 1 1 d . U . . .
C2 C 0.5048(10) 0.8063(10) 0.3855(6) 0.161(4) Uani 1 1 d D U . . .
H2A H 0.533763 0.855021 0.392232 0.193 Uiso 1 1 calc R U . . .
H2AB H 0.553188 0.772171 0.378308 0.193 Uiso 1 1 calc R U . . .
Cl2 Cl -0.1075(2) 0.61421(16) -0.00444(11) 0.0933(8) Uani 1 1 d . U . . .
Pd02 Pd 0.50738(5) 0.74848(4) 1.00591(3) 0.0725(3) Uani 1 1 d . U . . .
N3 N 0.4572(6) 0.8476(4) 1.0178(4) 0.0845(19) Uani 1 1 d . U . . .
O3 O 0.1276(13) 0.9592(7) 0.6311(5) 0.237(6) Uani 1 1 d . U . . .
Cl3 Cl 0.6351(5) 0.7829(3) 0.2088(3) 0.194(2) Uani 1 1 d . U . . .
Pd03 Pd 0.12749(6) 0.73566(4) 0.24747(3) 0.0776(3) Uani 1 1 d . U . . .
N4 N -0.0112(6) 0.6984(4) 0.2279(3) 0.0784(17) Uani 1 1 d . U . . .
O4 O 0.2168(6) 0.7748(4) 0.8407(3) 0.097(2) Uani 1 1 d . U . . .
N5 N 0.1573(5) 0.5973(4) 0.6262(3) 0.0646(15) Uani 1 1 d . U . . .
C5 C 0.0936(12) 0.8513(7) 0.3317(7) 0.140(3) Uani 1 1 d . U . . .
H5 H 0.118319 0.820747 0.360241 0.168 Uiso 1 1 calc R U . . .
O5 O 0.1823(6) 0.8854(4) 0.8270(3) 0.103(2) Uani 1 1 d . U . . .
C6 C 0.1065(16) 0.8999(10) 0.4528(7) 0.188(4) Uani 1 1 d . U . . .
H6A H 0.173039 0.886256 0.453708 0.225 Uiso 1 1 calc R U . . .
H6AB H 0.064025 0.856201 0.440567 0.225 Uiso 1 1 calc R U . . .
O6 O -0.0621(4) 0.6019(3) 0.4715(2) 0.0744(15) Uani 1 1 d . U . . .
N6 N 0.3782(5) 0.7070(4) 1.0064(3) 0.0699(16) Uani 1 1 d . U . . .
N7 N 0.1629(5) 0.6385(4) 0.2175(3) 0.0716(16) Uani 1 1 d . U . . .
O7 O -0.1665(5) 0.5489(5) 0.5070(3) 0.121(3) Uani 1 1 d . U . . .
C7 C 0.0767(17) 0.9431(10) 0.4111(7) 0.189(4) Uani 1 1 d . U . . .
H7A H 0.123883 0.984156 0.422960 0.227 Uiso 1 1 calc R U . . .
H7B H 0.014528 0.961319 0.415665 0.227 Uiso 1 1 calc R U . . .
O8 O -0.0500(5) 0.4827(4) 0.7120(3) 0.093(2) Uani 1 1 d . U . . .
N8 N 0.3511(5) 0.5466(3) 0.6154(3) 0.0580(14) Uani 1 1 d . U . . .
N9 N 0.5594(5) 0.6503(4) 0.9981(3) 0.0673(15) Uani 1 1 d . U . . .
C9 C 0.1504(15) 0.9031(9) 0.6140(6) 0.169(4) Uani 1 1 d . U . . .
O9 O 0.0858(4) 0.5396(3) 0.7720(2) 0.0741(15) Uani 1 1 d . U . . .
O10 O 0.3536(4) 0.4762(3) 0.4433(2) 0.0702(14) Uani 1 1 d . U . . .
O11 O 0.4239(6) 0.3771(4) 0.4684(3) 0.112(3) Uani 1 1 d . U . . .
N11 N 0.4284(5) 0.6855(4) 0.6577(3) 0.0661(15) Uani 1 1 d . U . . .
C12 C 0.0565(12) 0.8768(7) 0.2340(7) 0.141(4) Uani 1 1 d . U . . .
H12 H 0.054943 0.861117 0.193548 0.169 Uiso 1 1 calc R U . . .
O12 O 0.5427(5) 0.3605(4) 0.6879(3) 0.092(2) Uani 1 1 d . U . . .
N12 N 0.6388(6) 0.7904(4) 1.0087(3) 0.0770(17) Uani 1 1 d . U . . .
O13 O 0.4979(4) 0.4413(3) 0.7509(2) 0.0702(14) Uani 1 1 d . U . . .
C13 C 0.0296(14) 0.9416(9) 0.2479(8) 0.162(4) Uani 1 1 d . U . . .
H13 H 0.006699 0.971849 0.218759 0.195 Uiso 1 1 calc R U . . .
C14 C 0.0367(14) 0.9608(9) 0.3038(8) 0.167(4) Uani 1 1 d . U . . .
H14 H 0.022016 1.008385 0.314486 0.200 Uiso 1 1 calc R U . . .
O14 O 0.5225(6) 0.7897(5) 0.5423(4) 0.135(3) Uani 1 1 d . U . . .
O15 O 0.6684(7) 0.8099(7) 0.6039(4) 0.168(4) Uani 1 1 d . U . . .
C15 C 0.0626(15) 0.9217(9) 0.3499(7) 0.166(4) Uani 1 1 d . U . . .
O16 O 0.7263(5) 0.7339(4) 0.8034(3) 0.0938(19) Uani 1 1 d . U . . .
C16 C 0.1059(16) 0.9314(10) 0.5135(7) 0.195(4) Uani 1 1 d . U . . .
H16A H 0.038591 0.940106 0.514606 0.234 Uiso 1 1 calc R U . . .
H16B H 0.143678 0.977268 0.525300 0.234 Uiso 1 1 calc R U . . .
O17 O 0.6272(5) 0.6549(4) 0.8167(3) 0.103(2) Uani 1 1 d . U . . .
C17 C 0.2179(9) 0.7827(6) 0.6335(5) 0.102(3) Uani 1 1 d . U . . .
H17 H 0.223807 0.773784 0.593946 0.122 Uiso 1 1 calc R U . A .
C19 C 0.1755(10) 0.8589(6) 0.7100(5) 0.106(3) Uani 1 1 d . U . . .
H19 H 0.149867 0.901513 0.723916 0.127 Uiso 1 1 calc R U . A .
C20 C 0.2052(8) 0.8079(5) 0.7468(4) 0.080(2) Uani 1 1 d . U . . .
C21 C 0.2380(7) 0.7477(5) 0.7236(4) 0.0698(19) Uani 1 1 d . U . . .
H21 H 0.259678 0.712886 0.748734 0.084 Uiso 1 1 calc R U . . .
C22 C 0.2027(8) 0.8203(5) 0.8104(4) 0.082(2) Uani 1 1 d . U . . .
C23 C 0.1729(10) 0.9032(6) 0.8878(5) 0.106(3) Uani 1 1 d . U . . .
H23A H 0.208064 0.869612 0.913624 0.128 Uiso 1 1 calc R U . . .
H23B H 0.103912 0.900570 0.887139 0.128 Uiso 1 1 calc R U . . .
C24 C 0.2153(9) 0.9767(5) 0.9113(5) 0.104(3) Uani 1 1 d . U . . .
H24A H 0.196226 0.994222 0.947916 0.125 Uiso 1 1 calc R U . . .
H24B H 0.187532 1.007680 0.881110 0.125 Uiso 1 1 calc R U . . .
C25 C 0.3276(10) 0.9826(6) 0.9263(5) 0.108(3) Uani 1 1 d . U . . .
H25A H 0.347009 0.961059 0.890777 0.130 Uiso 1 1 calc R U . . .
H25B H 0.349031 1.033345 0.934832 0.130 Uiso 1 1 calc R U . . .
C26 C 0.4124(8) 0.8811(5) 0.9724(5) 0.091(2) Uani 1 1 d . U . . .
H26 H 0.403030 0.857585 0.932677 0.109 Uiso 1 1 calc R U . . .
C27 C 0.3801(9) 0.9465(5) 0.9804(5) 0.096(2) Uani 1 1 d . U . . .
C28 C 0.3931(9) 0.9813(6) 1.0380(5) 0.101(3) Uani 1 1 d . U . . .
H28 H 0.371053 1.027652 1.044876 0.121 Uiso 1 1 calc R U . . .
C29 C 0.4386(9) 0.9473(6) 1.0848(5) 0.100(3) Uani 1 1 d . U . . .
H29 H 0.448739 0.969752 1.124987 0.120 Uiso 1 1 calc R U . . .
C30 C 0.4690(8) 0.8811(5) 1.0732(5) 0.091(2) Uani 1 1 d . U . . .
H30 H 0.500081 0.857778 1.106022 0.109 Uiso 1 1 calc R U . . .
C31 C -0.0697(8) 0.6911(5) 0.1727(4) 0.082(2) Uani 1 1 d . U . . .
H31 H -0.046769 0.705467 0.141771 0.098 Uiso 1 1 calc R U . . .
C32 C -0.1637(8) 0.6629(6) 0.1590(4) 0.087(2) Uani 1 1 d . U . . .
H32 H -0.204229 0.658038 0.118972 0.105 Uiso 1 1 calc R U . . .
C33 C -0.1991(8) 0.6417(6) 0.2038(4) 0.087(2) Uani 1 1 d . U . . .
H33 H -0.263348 0.622306 0.195183 0.105 Uiso 1 1 calc R U . . .
C34 C -0.1352(7) 0.6504(5) 0.2627(4) 0.078(2) Uani 1 1 d . U . . .
C35 C -0.0428(7) 0.6779(5) 0.2725(4) 0.076(2) Uani 1 1 d . U . . .
H35 H 0.000372 0.682786 0.311821 0.091 Uiso 1 1 calc R U . . .
C36 C -0.1712(7) 0.6291(6) 0.3135(4) 0.083(2) Uani 1 1 d . U . . .
H36A H -0.224580 0.659536 0.318499 0.099 Uiso 1 1 calc R U . . .
H36B H -0.198308 0.579654 0.301550 0.099 Uiso 1 1 calc R U . . .
C37 C -0.0947(7) 0.6343(5) 0.3735(4) 0.075(2) Uani 1 1 d . U . . .
H37A H -0.038488 0.606902 0.368864 0.090 Uiso 1 1 calc R U . . .
H37B H -0.072092 0.684326 0.388527 0.090 Uiso 1 1 calc R U . . .
C38 C -0.1377(7) 0.6056(6) 0.4168(4) 0.079(2) Uani 1 1 d . U . . .
H38A H -0.188284 0.636744 0.425462 0.094 Uiso 1 1 calc R U . . .
H38B H -0.168068 0.557859 0.399357 0.094 Uiso 1 1 calc R U . . .
C39 C -0.0872(7) 0.5729(5) 0.5131(4) 0.076(2) Uani 1 1 d . U . . .
C40 C 0.0866(6) 0.5975(4) 0.5744(4) 0.0650(18) Uani 1 1 d . U . . .
H40 H 0.100476 0.615669 0.541903 0.078 Uiso 1 1 calc R U . . .
C41 C -0.0059(6) 0.5713(5) 0.5687(4) 0.0717(19) Uani 1 1 d . U . . .
C42 C -0.0270(7) 0.5440(5) 0.6151(4) 0.074(2) Uani 1 1 d . U . . .
H42 H -0.089170 0.523025 0.610612 0.088 Uiso 1 1 calc R U . . .
C43 C 0.0464(7) 0.5482(5) 0.6690(4) 0.0696(18) Uani 1 1 d . U . . .
C44 C 0.1365(6) 0.5737(4) 0.6730(4) 0.0662(18) Uani 1 1 d . U . . .
H44 H 0.186179 0.575089 0.709597 0.079 Uiso 1 1 calc R U . . .
C45 C 0.0188(7) 0.5191(5) 0.7189(4) 0.076(2) Uani 1 1 d . U . . .
C46 C 0.0608(7) 0.5180(5) 0.8234(4) 0.072(2) Uani 1 1 d . U . . .
H46A H 0.053353 0.465807 0.818328 0.087 Uiso 1 1 calc R U . . .
H46B H -0.001216 0.537945 0.826406 0.087 Uiso 1 1 calc R U . . .
C47 C 0.1389(7) 0.5443(5) 0.8781(4) 0.076(2) Uani 1 1 d . U . . .
H47A H 0.201270 0.527260 0.872868 0.092 Uiso 1 1 calc R U . . .
H47B H 0.127110 0.524175 0.912110 0.092 Uiso 1 1 calc R U . . .
C48 C 0.1473(7) 0.6244(5) 0.8933(4) 0.078(2) Uani 1 1 d . U . . .
H48A H 0.166029 0.644619 0.861382 0.093 Uiso 1 1 calc R U . . .
H48B H 0.083351 0.642095 0.894730 0.093 Uiso 1 1 calc R U . . .
C49 C 0.3074(7) 0.6818(5) 0.9546(4) 0.0720(19) Uani 1 1 d . U . . .
H49 H 0.319031 0.687240 0.917580 0.086 Uiso 1 1 calc R U . . .
C50 C 0.2211(7) 0.6494(5) 0.9528(4) 0.0749(19) Uani 1 1 d . U . . .
C51 C 0.2024(7) 0.6418(5) 1.0069(4) 0.080(2) Uani 1 1 d . U . . .
H51 H 0.143476 0.619950 1.007757 0.097 Uiso 1 1 calc R U . . .
C52 C 0.2753(8) 0.6683(5) 1.0607(4) 0.083(2) Uani 1 1 d . U . . .
H52 H 0.265124 0.664593 1.098358 0.099 Uiso 1 1 calc R U . . .
C53 C 0.3596(7) 0.6989(5) 1.0583(4) 0.076(2) Uani 1 1 d . U . . .
H53 H 0.407516 0.715316 1.094849 0.091 Uiso 1 1 calc R U . . .
C54 C 0.1320(6) 0.6146(5) 0.1593(4) 0.0731(19) Uani 1 1 d . U . . .
H54 H 0.098616 0.644861 0.132498 0.088 Uiso 1 1 calc R U . . .
C55 C 0.1479(7) 0.5457(5) 0.1370(4) 0.074(2) Uani 1 1 d . U . . .
H55 H 0.126421 0.529286 0.095173 0.089 Uiso 1 1 calc R U . . .
C56 C 0.1945(6) 0.5020(5) 0.1754(4) 0.0689(19) Uani 1 1 d . U . . .
H56 H 0.203802 0.454555 0.160302 0.083 Uiso 1 1 calc R U . . .
C57 C 0.2280(7) 0.5257(5) 0.2355(4) 0.0701(18) Uani 1 1 d . U . . .
C58 C 0.2109(7) 0.5955(5) 0.2557(4) 0.0713(19) Uani 1 1 d . U . . .
H58 H 0.233532 0.613292 0.297268 0.086 Uiso 1 1 calc R U . . .
C59 C 0.2784(7) 0.4767(5) 0.2781(3) 0.0693(19) Uani 1 1 d . U . . .
H59A H 0.341620 0.466012 0.270718 0.083 Uiso 1 1 calc R U . . .
H59B H 0.239123 0.431640 0.268737 0.083 Uiso 1 1 calc R U . . .
C60 C 0.2960(7) 0.5053(5) 0.3447(4) 0.071(2) Uani 1 1 d . U . . .
H60A H 0.339671 0.548287 0.355935 0.085 Uiso 1 1 calc R U . . .
H60B H 0.233882 0.517851 0.352967 0.085 Uiso 1 1 calc R U . . .
C61 C 0.3413(7) 0.4485(5) 0.3806(3) 0.071(2) Uani 1 1 d . U . . .
H61A H 0.298727 0.404822 0.368604 0.086 Uiso 1 1 calc R U . . .
H61B H 0.404697 0.437139 0.373779 0.086 Uiso 1 1 calc R U . . .
C62 C 0.3948(7) 0.4339(5) 0.4814(4) 0.076(2) Uani 1 1 d . U . . .
C63 C 0.3506(6) 0.5247(4) 0.5589(3) 0.0630(18) Uani 1 1 d . U . . .
H63 H 0.318230 0.550554 0.528116 0.076 Uiso 1 1 calc R U . . .
C64 C 0.3981(6) 0.4632(4) 0.5450(3) 0.0637(18) Uani 1 1 d . U . . .
C65 C 0.4443(7) 0.4273(5) 0.5901(4) 0.0684(19) Uani 1 1 d . U . . .
H65 H 0.476777 0.385847 0.581167 0.082 Uiso 1 1 calc R U . . .
C66 C 0.4446(6) 0.4506(4) 0.6486(3) 0.0631(17) Uani 1 1 d . U . . .
C67 C 0.3947(6) 0.5106(4) 0.6589(3) 0.0585(17) Uani 1 1 d . U . . .
H67 H 0.391463 0.526494 0.698447 0.070 Uiso 1 1 calc R U . . .
C68 C 0.5004(7) 0.4116(5) 0.6968(4) 0.0698(19) Uani 1 1 d . U . . .
C69 C 0.5423(7) 0.4011(5) 0.7986(3) 0.071(2) Uani 1 1 d . U . . .
H69A H 0.611359 0.394556 0.800942 0.086 Uiso 1 1 calc R U . . .
H69B H 0.508626 0.353969 0.791571 0.086 Uiso 1 1 calc R U . . .
C70 C 0.5321(7) 0.4451(4) 0.8565(3) 0.0689(19) Uani 1 1 d . U . . .
H70A H 0.464094 0.458560 0.849874 0.083 Uiso 1 1 calc R U . . .
H70B H 0.546519 0.415146 0.888594 0.083 Uiso 1 1 calc R U . . .
C71 C 0.5971(7) 0.5111(5) 0.8773(4) 0.0697(19) Uani 1 1 d . U . . .
H71A H 0.576737 0.544163 0.847893 0.084 Uiso 1 1 calc R U . . .
H71B H 0.664262 0.498604 0.878685 0.084 Uiso 1 1 calc R U . . .
C72 C 0.5648(6) 0.6167(4) 0.9457(3) 0.0637(18) Uani 1 1 d . U . . .
H72 H 0.546620 0.640356 0.911709 0.076 Uiso 1 1 calc R U . . .
C73 C 0.5959(6) 0.5484(5) 0.9387(4) 0.0656(18) Uani 1 1 d . U . . .
C74 C 0.6268(7) 0.5151(5) 0.9896(4) 0.0695(19) Uani 1 1 d . U . . .
H74 H 0.649517 0.468543 0.986861 0.083 Uiso 1 1 calc R U . . .
C75 C 0.6232(7) 0.5524(5) 1.0450(4) 0.072(2) Uani 1 1 d . U . . .
H75 H 0.643776 0.531236 1.080325 0.086 Uiso 1 1 calc R U . . .
C76 C 0.5905(6) 0.6182(5) 1.0477(4) 0.0696(19) Uani 1 1 d . U . . .
H76 H 0.589128 0.643130 1.085374 0.083 Uiso 1 1 calc R U . . .
C77 C 0.2976(6) 0.7930(5) 0.2219(3) 0.127(3) Uani 1 1 d G U . . .
H77 H 0.255871 0.791543 0.182520 0.152 Uiso 1 1 calc R U . . .
C78 C 0.3933(7) 0.8180(5) 0.2355(5) 0.151(4) Uani 1 1 d G U . . .
H78 H 0.417073 0.833623 0.205321 0.181 Uiso 1 1 calc R U . . .
C3 C 0.4544(5) 0.8202(5) 0.2931(5) 0.154(4) Uani 1 1 d G U . . .
H3 H 0.519808 0.837239 0.302407 0.185 Uiso 1 1 calc R U . . .
C95 C 0.4196(6) 0.7973(5) 0.3373(4) 0.143(3) Uani 1 1 d DG U . . .
C80 C 0.3239(6) 0.7723(4) 0.3237(3) 0.113(3) Uani 1 1 d G U . . .
H80 H 0.300141 0.756693 0.353891 0.136 Uiso 1 1 calc R U . . .
N10 N 0.2628(4) 0.7702(4) 0.2661(4) 0.100(2) Uani 1 1 d G U . . .
C82 C 0.5520(7) 0.7471(6) 0.6342(4) 0.082(2) Uani 1 1 d . U . . .
C83 C 0.6172(7) 0.7415(5) 0.6896(4) 0.074(2) Uani 1 1 d . U . . .
H83 H 0.681564 0.761424 0.700781 0.089 Uiso 1 1 calc R U . . .
C84 C 0.5834(6) 0.7052(4) 0.7277(4) 0.0649(17) Uani 1 1 d . U . . .
C85 C 0.4900(6) 0.6795(4) 0.7108(4) 0.0648(18) Uani 1 1 d . U . . .
H85 H 0.467450 0.656261 0.737893 0.078 Uiso 1 1 calc R U . . .
C86 C 0.6487(7) 0.6952(5) 0.7878(4) 0.074(2) Uani 1 1 d . U . . .
C87 C 0.8011(9) 0.7270(6) 0.8616(5) 0.105(3) Uani 1 1 d . U . . .
H87A H 0.852753 0.695937 0.854373 0.126 Uiso 1 1 calc R U . . .
H87B H 0.771051 0.707317 0.889336 0.126 Uiso 1 1 calc R U . . .
C88 C 0.8417(8) 0.8028(6) 0.8869(5) 0.103(3) Uani 1 1 d . U . . .
H88A H 0.864571 0.822634 0.856187 0.123 Uiso 1 1 calc R U . . .
H88B H 0.898517 0.801570 0.921985 0.123 Uiso 1 1 calc R U . . .
C89 C 0.7662(9) 0.8541(6) 0.9066(5) 0.106(3) Uani 1 1 d . U . . .
H89A H 0.792543 0.903643 0.914322 0.127 Uiso 1 1 calc R U . . .
H89B H 0.705209 0.850313 0.873684 0.127 Uiso 1 1 calc R U . . .
C90 C 0.6607(7) 0.8060(5) 0.9614(4) 0.079(2) Uani 1 1 d . U . . .
H90 H 0.612840 0.795427 0.923857 0.095 Uiso 1 1 calc R U . . .
C91 C 0.7455(8) 0.8358(6) 0.9620(5) 0.093(2) Uani 1 1 d . U . . .
C92 C 0.8189(8) 0.8485(5) 1.0190(5) 0.088(2) Uani 1 1 d . U . . .
H92 H 0.880965 0.869109 1.022672 0.106 Uiso 1 1 calc R U . . .
C93 C 0.7960(8) 0.8299(5) 1.0664(5) 0.090(2) Uani 1 1 d . U . . .
H93 H 0.843727 0.836473 1.104174 0.108 Uiso 1 1 calc R U . . .
C94 C 0.7065(8) 0.8019(5) 1.0625(5) 0.084(2) Uani 1 1 d . U . . .
H94 H 0.691991 0.790593 1.097260 0.101 Uiso 1 1 calc R U . . .
N2A N 0.3414(5) 0.5637(4) 0.8044(3) 0.0651(17) Uani 1 1 d . U . . .
O5A O 0.6307(10) 0.7461(6) 0.2552(5) 0.189(4) Uani 1 1 d D U . . .
O6A O 0.5907(9) 0.8504(5) 0.2162(5) 0.197(4) Uani 1 1 d D U . . .
O7A O 0.5788(9) 0.7450(5) 0.1553(4) 0.162(4) Uani 1 1 d D U . . .
C79 C 0.4718(10) 0.7932(9) 0.4342(6) 0.152(4) Uani 1 1 d D U . . .
H79A H 0.453420 0.742284 0.429616 0.183 Uiso 1 1 calc R U . . .
H79B H 0.413772 0.820440 0.434885 0.183 Uiso 1 1 calc R U . . .
O8A O 0.7332(9) 0.8015(8) 0.2070(6) 0.204(4) Uani 1 1 d D U . . .
O9A O -0.0262(7) 0.6108(6) 0.0429(4) 0.160(4) Uani 1 1 d . U . . .
C96 C 0.5542(11) 0.8155(10) 0.4952(5) 0.158(4) Uani 1 1 d D U . . .
H96A H 0.615776 0.794516 0.492438 0.190 Uiso 1 1 calc R U . . .
H96B H 0.564751 0.867671 0.503776 0.190 Uiso 1 1 calc R U . . .
O10A O -0.0763(7) 0.6225(5) -0.0546(4) 0.131(3) Uani 1 1 d . U . . .
O11A O -0.1586(8) 0.5503(5) -0.0148(5) 0.150(3) Uani 1 1 d . U . . .
O12A O -0.1616(8) 0.6703(5) 0.0109(4) 0.150(3) Uani 1 1 d . U . . .
O15A O 0.3482(4) 0.6137(3) 0.7766(3) 0.0731(15) Uani 1 1 d . U . . .
O16A O 0.3078(5) 0.5043(3) 0.7770(3) 0.0796(17) Uani 1 1 d . U . . .
O17A O 0.3654(5) 0.5727(4) 0.8605(3) 0.0817(17) Uani 1 1 d . U . . .
C03R C 0.5878(10) 0.7863(8) 0.5921(5) 0.118(3) Uani 1 1 d . U . . .
Cl1B Cl 0.2039(16) 0.6755(9) 0.4502(6) 0.104(3) Uani 0.452(8) 1 d D U P A -1
O1B O 0.2482(15) 0.6903(11) 0.5136(6) 0.131(4) Uani 0.452(8) 1 d D U P A -1
O3B O 0.1650(13) 0.6022(8) 0.4417(7) 0.104(4) Uani 0.452(8) 1 d D U P A -1
O2B O 0.1466(19) 0.7136(13) 0.4100(11) 0.139(5) Uani 0.452(8) 1 d . U P A -1
O4B O 0.3017(15) 0.6612(10) 0.4337(9) 0.124(4) Uani 0.452(8) 1 d . U P A -1
Cl1C Cl 0.2209(14) 0.6901(8) 0.4561(6) 0.110(2) Uani 0.548(8) 1 d . U P A -2
O1C O 0.2002(15) 0.6311(9) 0.4756(9) 0.140(4) Uani 0.548(8) 1 d D U P A -2
O2C O 0.1875(15) 0.6877(11) 0.3955(8) 0.127(4) Uani 0.548(8) 1 d . U P A -2
O3C O 0.2774(11) 0.7415(9) 0.4882(8) 0.142(4) Uani 0.548(8) 1 d D U P A -2
O4C O 0.1203(11) 0.7091(10) 0.4761(8) 0.139(4) Uani 0.548(8) 1 d D U P A -2
C18 C 0.1845(19) 0.8459(11) 0.6525(8) 0.112(3) Uani 0.548(8) 1 d . U P A -2
Cl1A Cl 0.4710(3) 0.8844(2) 0.78679(18) 0.1352(12) Uani 1 1 d . U . B -3
O18A O 0.4258(13) 0.8694(8) 0.8307(6) 0.235(5) Uani 1 1 d D U . B -3
O19A O 0.5655(8) 0.9048(8) 0.7966(8) 0.250(6) Uani 1 1 d D U . B -3
O20A O 0.4199(10) 0.9561(5) 0.7738(6) 0.235(5) Uani 1 1 d D U . B -3
O21A O 0.4316(8) 0.8399(5) 0.7325(5) 0.160(4) Uani 1 1 d D U . B -3
O14A O 0.4428(6) 0.7351(4) 0.8661(3) 0.105(2) Uani 1 1 d . . . C -4
Cl1D Cl -0.0597(7) 0.7047(6) 0.7319(5) 0.192(4) Uiso 0.586(12) 1 d D U P D -5
O1D O -0.0667(16) 0.6480(9) 0.7625(9) 0.216(8) Uiso 0.586(12) 1 d D U P D -5
O2D O -0.0401(16) 0.7693(8) 0.7729(9) 0.221(8) Uiso 0.586(12) 1 d D U P D -5
O3D O 0.0162(12) 0.6963(11) 0.7039(9) 0.201(7) Uiso 0.586(12) 1 d D U P D -5
O4D O -0.1495(11) 0.7087(14) 0.6873(8) 0.230(8) Uiso 0.586(12) 1 d D U P D -5
Cl1E Cl -0.0661(11) 0.7145(9) 0.7130(8) 0.217(5) Uiso 0.414(12) 1 d D U P D -6
O1E O -0.0043(19) 0.7099(19) 0.7714(9) 0.225(9) Uiso 0.414(12) 1 d D U P D -6
O2E O -0.112(2) 0.7801(11) 0.7157(15) 0.228(9) Uiso 0.414(12) 1 d D U P D -6
O3E O -0.0118(18) 0.7109(15) 0.6715(11) 0.184(9) Uiso 0.414(12) 1 d D U P D -6
O4E O -0.1387(18) 0.6585(13) 0.6962(14) 0.211(9) Uiso 0.414(12) 1 d D U P D -6
N13 N 0.1218(9) 0.8116(7) 0.0407(6) 0.144(3) Uani 1 1 d . U . E -7
C10 C 0.2063(13) 0.8534(9) 0.0661(9) 0.185(6) Uani 1 1 d . U . E -7
H10A H 0.245705 0.850237 0.037998 0.278 Uiso 1 1 calc R U . E -7
H10B H 0.242828 0.836916 0.103171 0.278 Uiso 1 1 calc R U . E -7
H10C H 0.190182 0.902737 0.075233 0.278 Uiso 1 1 calc R U . E -7
C11 C 0.0853(12) 0.7977(9) -0.0301(7) 0.159(5) Uani 1 1 d . U . E -7
H11A H 0.065205 0.842110 -0.045029 0.238 Uiso 1 1 calc R U . E -7
H11B H 0.030128 0.763078 -0.043064 0.238 Uiso 1 1 calc R U . E -7
H11C H 0.137816 0.779209 -0.045998 0.238 Uiso 1 1 calc R U . E -7
C8 C 0.0731(11) 0.7814(8) 0.0710(8) 0.131(4) Uani 1 1 d . U . E -7
H8 H 0.013602 0.757512 0.047771 0.157 Uiso 1 1 calc R U . E -7
O13A O 0.0920(9) 0.7796(6) 0.1217(5) 0.154(4) Uani 1 1 d . U . E -7


_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
N1 C5 1.321(16) . ?
N1 C12 1.358(16) . ?
N1 Pd03 2.002(10) . ?
C1 N11 1.344(11) . ?
C1 C82 1.368(12) . ?
C1 H1 0.9500 . ?
Pd01 N11 2.030(7) . ?
Pd01 N5 2.042(7) . ?
Pd01 N2 2.048(7) . ?
Pd01 N8 2.058(6) . ?
N2 C17 1.284(12) . ?
N2 C21 1.321(10) . ?
O2 C9 1.357(16) . ?
O2 C16 1.517(17) . ?
C2 C95 1.408(12) . ?
C2 C79 1.409(14) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
Cl2 O11A 1.376(9) . ?
Cl2 O9A 1.381(9) . ?
Cl2 O12A 1.393(9) . ?
Cl2 O10A 1.402(8) . ?
Pd02 N6 2.019(7) . ?
Pd02 N9 2.027(7) . ?
Pd02 N12 2.029(8) . ?
Pd02 N3 2.041(8) . ?
N3 C30 1.332(12) . ?
N3 C26 1.335(13) . ?
O3 C9 1.173(15) . ?
Cl3 O7A 1.388(10) . ?
Cl3 O5A 1.394(11) . ?
Cl3 O6A 1.453(10) . ?
Cl3 O8A 1.468(13) . ?
Pd03 N10 1.961(6) . ?
Pd03 N7 2.011(8) . ?
Pd03 N4 2.020(8) . ?
N4 C31 1.324(11) . ?
N4 C35 1.357(11) . ?
O4 C22 1.186(11) . ?
N5 C44 1.351(10) . ?
N5 C40 1.354(10) . ?
C5 C15 1.464(19) . ?
C5 H5 0.9500 . ?
O5 C22 1.310(11) . ?
O5 C23 1.465(11) . ?
C6 C7 1.35(2) . ?
C6 C16 1.47(2) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
O6 C39 1.319(10) . ?
O6 C38 1.447(10) . ?
N6 C53 1.349(11) . ?
N6 C49 1.373(11) . ?
N7 C54 1.326(11) . ?
N7 C58 1.353(11) . ?
O7 C39 1.191(10) . ?
C7 C15 1.39(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O8 C45 1.167(11) . ?
N8 C67 1.329(10) . ?
N8 C63 1.331(9) . ?
N9 C72 1.328(10) . ?
N9 C76 1.360(11) . ?
C9 C18 1.52(2) . ?
O9 C45 1.350(11) . ?
O9 C46 1.463(10) . ?
O10 C62 1.313(11) . ?
O10 C61 1.454(9) . ?
O11 C62 1.195(10) . ?
N11 C85 1.335(10) . ?
C12 C13 1.323(19) . ?
C12 H12 0.9500 . ?
O12 C68 1.180(10) . ?
N12 C90 1.309(12) . ?
N12 C94 1.353(12) . ?
O13 C68 1.326(9) . ?
O13 C69 1.452(10) . ?
C13 C14 1.29(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.37(2) . ?
C14 H14 0.9500 . ?
O14 C03R 1.292(13) . ?
O14 C96 1.454(14) . ?
O15 C03R 1.185(13) . ?
O16 C86 1.269(11) . ?
O16 C87 1.509(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O17 C86 1.190(11) . ?
C17 C18 1.364(19) . ?
C17 H17 0.9500 . ?
C19 C18 1.38(2) . ?
C19 C20 1.387(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.346(12) . ?
C20 C22 1.491(12) . ?
C21 H21 0.9500 . ?
C23 C24 1.493(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.555(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.545(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.344(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(15) . ?
C28 C29 1.369(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.357(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.386(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.419(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(13) . ?
C34 C36 1.530(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.519(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.492(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C41 1.497(13) . ?
C40 C41 1.384(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(12) . ?
C42 C43 1.397(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.357(12) . ?
C43 C45 1.512(12) . ?
C44 H44 0.9500 . ?
C46 C47 1.474(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.518(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C50 1.511(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.372(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.398(12) . ?
C51 C52 1.423(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.362(13) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.390(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.359(13) . ?
C55 H55 0.9500 . ?
C56 C57 1.367(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.399(12) . ?
C57 C59 1.508(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.532(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.510(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C64 1.509(11) . ?
C63 C64 1.408(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.363(12) . ?
C65 C66 1.384(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(11) . ?
C66 C68 1.493(12) . ?
C67 H67 0.9500 . ?
C69 C70 1.538(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.502(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C73 1.520(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.385(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.400(12) . ?
C74 C75 1.406(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.346(12) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 N10 1.3900 . ?
C77 H77 0.9500 . ?
C78 C3 1.3900 . ?
C78 H78 0.9500 . ?
C3 C95 1.3900 . ?
C3 H3 0.9500 . ?
C95 C80 1.3900 . ?
C80 N10 1.3900 . ?
C80 H80 0.9500 . ?
C82 C83 1.398(13) . ?
C82 C03R 1.514(15) . ?
C83 C84 1.392(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.358(12) . ?
C84 C86 1.502(13) . ?
C85 H85 0.9500 . ?
C87 C88 1.532(15) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.588(17) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C91 1.502(15) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.339(14) . ?
C90 H90 0.9500 . ?
C91 C92 1.444(15) . ?
C92 C93 1.340(14) . ?
C92 H92 0.9500 . ?
C93 C94 1.365(14) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
N2A O16A 1.242(9) . ?
N2A O15A 1.251(9) . ?
N2A O17A 1.254(9) . ?
C79 C96 1.585(14) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
Cl1B O2B 1.37(3) . ?
Cl1B O1B 1.434(10) . ?
Cl1B O3B 1.471(10) . ?
Cl1B O4B 1.58(3) . ?
Cl1C O3C 1.277(17) . ?
Cl1C O1C 1.338(18) . ?
Cl1C O2C 1.36(2) . ?
Cl1C O4C 1.67(3) . ?
Cl1A O19A 1.359(12) . ?
Cl1A O21A 1.397(9) . ?
Cl1A O18A 1.424(13) . ?
Cl1A O20A 1.587(10) . ?
Cl1D O1D 1.401(8) . ?
Cl1D O3D 1.422(8) . ?
Cl1D O2D 1.428(8) . ?
Cl1D O4D 1.431(9) . ?
Cl1E O3E 1.405(9) . ?
Cl1E O2E 1.423(9) . ?
Cl1E O4E 1.423(9) . ?
Cl1E O1E 1.428(9) . ?
N13 C8 1.313(16) . ?
N13 C10 1.386(18) . ?
N13 C11 1.58(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 O13A 1.152(16) . ?
C8 H8 0.9500 . ?

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
C5 N1 C12 121.0(12) . . ?
C5 N1 Pd03 119.4(9) . . ?
C12 N1 Pd03 119.5(10) . . ?
N11 C1 C82 120.8(8) . . ?
N11 C1 H1 119.6 . . ?
C82 C1 H1 119.6 . . ?
N11 Pd01 N5 175.8(3) . . ?
N11 Pd01 N2 91.3(3) . . ?
N5 Pd01 N2 86.9(3) . . ?
N11 Pd01 N8 86.6(3) . . ?
N5 Pd01 N8 95.1(3) . . ?
N2 Pd01 N8 176.2(3) . . ?
C17 N2 C21 119.8(8) . . ?
C17 N2 Pd01 121.7(6) . . ?
C21 N2 Pd01 118.4(6) . . ?
C9 O2 C16 113.9(10) . . ?
C95 C2 C79 103.0(12) . . ?
C95 C2 H2A 111.2 . . ?
C79 C2 H2A 111.2 . . ?
C95 C2 H2AB 111.2 . . ?
C79 C2 H2AB 111.2 . . ?
H2A C2 H2AB 109.1 . . ?
O11A Cl2 O9A 106.6(8) . . ?
O11A Cl2 O12A 111.5(7) . . ?
O9A Cl2 O12A 109.2(7) . . ?
O11A Cl2 O10A 109.5(6) . . ?
O9A Cl2 O10A 107.7(7) . . ?
O12A Cl2 O10A 112.1(6) . . ?
N6 Pd02 N9 90.6(3) . . ?
N6 Pd02 N12 177.9(3) . . ?
N9 Pd02 N12 89.4(3) . . ?
N6 Pd02 N3 89.4(3) . . ?
N9 Pd02 N3 177.4(3) . . ?
N12 Pd02 N3 90.5(3) . . ?
C30 N3 C26 117.6(9) . . ?
C30 N3 Pd02 119.2(8) . . ?
C26 N3 Pd02 123.2(6) . . ?
O7A Cl3 O5A 108.3(9) . . ?
O7A Cl3 O6A 106.3(7) . . ?
O5A Cl3 O6A 109.2(7) . . ?
O7A Cl3 O8A 112.9(9) . . ?
O5A Cl3 O8A 115.1(10) . . ?
O6A Cl3 O8A 104.6(7) . . ?
N10 Pd03 N1 92.1(4) . . ?
N10 Pd03 N7 90.2(3) . . ?
N1 Pd03 N7 177.3(4) . . ?
N10 Pd03 N4 179.0(3) . . ?
N1 Pd03 N4 88.9(4) . . ?
N7 Pd03 N4 88.8(3) . . ?
C31 N4 C35 120.0(9) . . ?
C31 N4 Pd03 121.6(7) . . ?
C35 N4 Pd03 118.4(6) . . ?
C44 N5 C40 119.9(7) . . ?
C44 N5 Pd01 118.4(6) . . ?
C40 N5 Pd01 121.5(6) . . ?
N1 C5 C15 118.1(14) . . ?
N1 C5 H5 120.9 . . ?
C15 C5 H5 120.9 . . ?
C22 O5 C23 117.3(8) . . ?
C7 C6 C16 114.1(15) . . ?
C7 C6 H6A 108.7 . . ?
C16 C6 H6A 108.7 . . ?
C7 C6 H6AB 108.7 . . ?
C16 C6 H6AB 108.7 . . ?
H6A C6 H6AB 107.6 . . ?
C39 O6 C38 116.5(7) . . ?
C53 N6 C49 116.5(8) . . ?
C53 N6 Pd02 120.9(6) . . ?
C49 N6 Pd02 122.4(6) . . ?
C54 N7 C58 119.7(8) . . ?
C54 N7 Pd03 118.7(6) . . ?
C58 N7 Pd03 121.4(6) . . ?
C6 C7 C15 123.7(17) . . ?
C6 C7 H7A 106.4 . . ?
C15 C7 H7A 106.4 . . ?
C6 C7 H7B 106.4 . . ?
C15 C7 H7B 106.4 . . ?
H7A C7 H7B 106.5 . . ?
C67 N8 C63 120.9(7) . . ?
C67 N8 Pd01 117.9(5) . . ?
C63 N8 Pd01 121.0(6) . . ?
C72 N9 C76 118.9(8) . . ?
C72 N9 Pd02 121.5(6) . . ?
C76 N9 Pd02 119.5(5) . . ?
O3 C9 O2 124.2(13) . . ?
O3 C9 C18 125.1(14) . . ?
O2 C9 C18 110.7(12) . . ?
C45 O9 C46 114.2(7) . . ?
C62 O10 C61 115.1(6) . . ?
C85 N11 C1 119.1(8) . . ?
C85 N11 Pd01 117.5(6) . . ?
C1 N11 Pd01 123.4(6) . . ?
C13 C12 N1 123.7(16) . . ?
C13 C12 H12 118.1 . . ?
N1 C12 H12 118.1 . . ?
C90 N12 C94 119.2(9) . . ?
C90 N12 Pd02 123.3(7) . . ?
C94 N12 Pd02 117.4(7) . . ?
C68 O13 C69 114.5(6) . . ?
C14 C13 C12 115.2(17) . . ?
C14 C13 H13 122.4 . . ?
C12 C13 H13 122.4 . . ?
C13 C14 C15 128.8(17) . . ?
C13 C14 H14 115.6 . . ?
C15 C14 H14 115.6 . . ?
C03R O14 C96 117.1(10) . . ?
C14 C15 C7 129.3(16) . . ?
C14 C15 C5 112.9(15) . . ?
C7 C15 C5 117.0(15) . . ?
C86 O16 C87 119.1(8) . . ?
C6 C16 O2 108.5(12) . . ?
C6 C16 H16A 110.0 . . ?
O2 C16 H16A 110.0 . . ?
C6 C16 H16B 110.0 . . ?
O2 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N2 C17 C18 122.1(11) . . ?
N2 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C18 C19 C20 118.0(11) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C21 C20 C19 118.0(9) . . ?
C21 C20 C22 121.3(9) . . ?
C19 C20 C22 120.7(8) . . ?
N2 C21 C20 123.0(9) . . ?
N2 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
O4 C22 O5 125.8(9) . . ?
O4 C22 C20 122.0(8) . . ?
O5 C22 C20 112.2(9) . . ?
O5 C23 C24 107.2(9) . . ?
O5 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
O5 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
C23 C24 C25 113.8(9) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C27 C25 C24 113.8(10) . . ?
C27 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C27 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N3 C26 C27 123.1(10) . . ?
N3 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 119.1(12) . . ?
C26 C27 C25 121.1(10) . . ?
C28 C27 C25 119.8(10) . . ?
C29 C28 C27 118.3(11) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C30 C29 C28 119.2(10) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
N3 C30 C29 122.7(11) . . ?
N3 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N4 C31 C32 121.4(9) . . ?
N4 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C33 120.3(9) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 117.3(10) . . ?
C32 C33 H33 121.4 . . ?
C34 C33 H33 121.4 . . ?
C35 C34 C33 119.0(9) . . ?
C35 C34 C36 121.8(8) . . ?
C33 C34 C36 119.2(9) . . ?
N4 C35 C34 122.0(9) . . ?
N4 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C34 114.9(8) . . ?
C37 C36 H36A 108.5 . . ?
C34 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C34 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C38 C37 C36 108.9(8) . . ?
C38 C37 H37A 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O6 C38 C37 109.1(7) . . ?
O6 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
O6 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O7 C39 O6 123.7(8) . . ?
O7 C39 C41 122.5(8) . . ?
O6 C39 C41 113.8(8) . . ?
N5 C40 C41 119.9(8) . . ?
N5 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.8(8) . . ?
C42 C41 C39 117.4(8) . . ?
C40 C41 C39 121.8(8) . . ?
C41 C42 C43 117.6(8) . . ?
C41 C42 H42 121.2 . . ?
C43 C42 H42 121.2 . . ?
C44 C43 C42 120.1(8) . . ?
C44 C43 C45 124.3(8) . . ?
C42 C43 C45 115.5(8) . . ?
N5 C44 C43 121.6(8) . . ?
N5 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
O8 C45 O9 124.9(9) . . ?
O8 C45 C43 124.2(9) . . ?
O9 C45 C43 110.8(8) . . ?
O9 C46 C47 108.6(7) . . ?
O9 C46 H46A 110.0 . . ?
C47 C46 H46A 110.0 . . ?
O9 C46 H46B 110.0 . . ?
C47 C46 H46B 110.0 . . ?
H46A C46 H46B 108.3 . . ?
C46 C47 C48 113.4(8) . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C50 C48 C47 112.1(8) . . ?
C50 C48 H48A 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C50 C48 H48B 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C50 C49 N6 124.4(8) . . ?
C50 C49 H49 117.8 . . ?
N6 C49 H49 117.8 . . ?
C49 C50 C51 118.5(9) . . ?
C49 C50 C48 120.2(8) . . ?
C51 C50 C48 121.3(9) . . ?
C50 C51 C52 117.3(9) . . ?
C50 C51 H51 121.4 . . ?
C52 C51 H51 121.4 . . ?
C53 C52 C51 120.3(9) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
N6 C53 C52 123.0(9) . . ?
N6 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
N7 C54 C55 120.8(9) . . ?
N7 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 119.7(8) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 120.7(9) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C58 117.5(8) . . ?
C56 C57 C59 120.5(8) . . ?
C58 C57 C59 121.9(7) . . ?
N7 C58 C57 121.7(8) . . ?
N7 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C57 C59 C60 115.2(7) . . ?
C57 C59 H59A 108.5 . . ?
C60 C59 H59A 108.5 . . ?
C57 C59 H59B 108.5 . . ?
C60 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C61 C60 C59 108.3(7) . . ?
C61 C60 H60A 110.0 . . ?
C59 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
C59 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
O10 C61 C60 106.9(6) . . ?
O10 C61 H61A 110.3 . . ?
C60 C61 H61A 110.3 . . ?
O10 C61 H61B 110.3 . . ?
C60 C61 H61B 110.3 . . ?
H61A C61 H61B 108.6 . . ?
O11 C62 O10 125.4(8) . . ?
O11 C62 C64 122.1(9) . . ?
O10 C62 C64 112.5(8) . . ?
N8 C63 C64 119.8(8) . . ?
N8 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 119.0(7) . . ?
C65 C64 C62 119.1(8) . . ?
C63 C64 C62 121.8(8) . . ?
C64 C65 C66 120.7(8) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C67 117.2(8) . . ?
C65 C66 C68 118.8(8) . . ?
C67 C66 C68 124.0(7) . . ?
N8 C67 C66 122.3(7) . . ?
N8 C67 H67 118.8 . . ?
C66 C67 H67 118.8 . . ?
O12 C68 O13 123.7(8) . . ?
O12 C68 C66 123.8(8) . . ?
O13 C68 C66 112.5(7) . . ?
O13 C69 C70 105.6(7) . . ?
O13 C69 H69A 110.6 . . ?
C70 C69 H69A 110.6 . . ?
O13 C69 H69B 110.6 . . ?
C70 C69 H69B 110.6 . . ?
H69A C69 H69B 108.8 . . ?
C71 C70 C69 114.3(7) . . ?
C71 C70 H70A 108.7 . . ?
C69 C70 H70A 108.7 . . ?
C71 C70 H70B 108.7 . . ?
C69 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C70 C71 C73 113.3(7) . . ?
C70 C71 H71A 108.9 . . ?
C73 C71 H71A 108.9 . . ?
C70 C71 H71B 108.9 . . ?
C73 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
N9 C72 C73 122.6(8) . . ?
N9 C72 H72 118.7 . . ?
C73 C72 H72 118.7 . . ?
C72 C73 C74 118.3(7) . . ?
C72 C73 C71 120.6(8) . . ?
C74 C73 C71 121.2(8) . . ?
C73 C74 C75 118.2(8) . . ?
C73 C74 H74 120.9 . . ?
C75 C74 H74 120.9 . . ?
C76 C75 C74 119.7(8) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 N9 122.2(8) . . ?
C75 C76 H76 118.9 . . ?
N9 C76 H76 118.9 . . ?
C78 C77 N10 120.0 . . ?
C78 C77 H77 120.0 . . ?
N10 C77 H77 120.0 . . ?
C77 C78 C3 120.0 . . ?
C77 C78 H78 120.0 . . ?
C3 C78 H78 120.0 . . ?
C95 C3 C78 120.0 . . ?
C95 C3 H3 120.0 . . ?
C78 C3 H3 120.0 . . ?
C3 C95 C80 120.0 . . ?
C3 C95 C2 100.0(10) . . ?
C80 C95 C2 139.9(10) . . ?
N10 C80 C95 120.0 . . ?
N10 C80 H80 120.0 . . ?
C95 C80 H80 120.0 . . ?
C80 N10 C77 120.0 . . ?
C80 N10 Pd03 119.8(5) . . ?
C77 N10 Pd03 120.2(5) . . ?
C1 C82 C83 120.8(9) . . ?
C1 C82 C03R 121.8(9) . . ?
C83 C82 C03R 117.4(9) . . ?
C84 C83 C82 116.7(9) . . ?
C84 C83 H83 121.6 . . ?
C82 C83 H83 121.6 . . ?
C85 C84 C83 119.7(8) . . ?
C85 C84 C86 119.7(8) . . ?
C83 C84 C86 120.6(8) . . ?
N11 C85 C84 122.9(8) . . ?
N11 C85 H85 118.6 . . ?
C84 C85 H85 118.6 . . ?
O17 C86 O16 125.1(9) . . ?
O17 C86 C84 121.6(8) . . ?
O16 C86 C84 113.3(8) . . ?
O16 C87 C88 104.2(9) . . ?
O16 C87 H87A 110.9 . . ?
C88 C87 H87A 110.9 . . ?
O16 C87 H87B 110.9 . . ?
C88 C87 H87B 110.9 . . ?
H87A C87 H87B 108.9 . . ?
C87 C88 C89 114.1(10) . . ?
C87 C88 H88A 108.7 . . ?
C89 C88 H88A 108.7 . . ?
C87 C88 H88B 108.7 . . ?
C89 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
C91 C89 C88 111.1(10) . . ?
C91 C89 H89A 109.4 . . ?
C88 C89 H89A 109.4 . . ?
C91 C89 H89B 109.4 . . ?
C88 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
N12 C90 C91 124.8(10) . . ?
N12 C90 H90 117.6 . . ?
C91 C90 H90 117.6 . . ?
C90 C91 C92 116.8(10) . . ?
C90 C91 C89 122.7(10) . . ?
C92 C91 C89 120.4(10) . . ?
C93 C92 C91 117.3(10) . . ?
C93 C92 H92 121.4 . . ?
C91 C92 H92 121.4 . . ?
C92 C93 C94 122.4(10) . . ?
C92 C93 H93 118.8 . . ?
C94 C93 H93 118.8 . . ?
N12 C94 C93 119.4(10) . . ?
N12 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
O16A N2A O15A 120.8(7) . . ?
O16A N2A O17A 118.4(8) . . ?
O15A N2A O17A 120.8(7) . . ?
C2 C79 C96 110.1(11) . . ?
C2 C79 H79A 109.6 . . ?
C96 C79 H79A 109.6 . . ?
C2 C79 H79B 109.6 . . ?
C96 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
O14 C96 C79 107.5(11) . . ?
O14 C96 H96A 110.2 . . ?
C79 C96 H96A 110.2 . . ?
O14 C96 H96B 110.2 . . ?
C79 C96 H96B 110.2 . . ?
H96A C96 H96B 108.5 . . ?
O15 C03R O14 124.1(11) . . ?
O15 C03R C82 122.6(11) . . ?
O14 C03R C82 113.2(10) . . ?
O2B Cl1B O1B 133(2) . . ?
O2B Cl1B O3B 111.4(16) . . ?
O1B Cl1B O3B 102.9(9) . . ?
O2B Cl1B O4B 109.5(18) . . ?
O1B Cl1B O4B 95.1(16) . . ?
O3B Cl1B O4B 99.5(16) . . ?
O3C Cl1C O1C 125.0(15) . . ?
O3C Cl1C O2C 120.4(17) . . ?
O1C Cl1C O2C 114.0(16) . . ?
O3C Cl1C O4C 99.8(14) . . ?
O1C Cl1C O4C 76.9(14) . . ?
O2C Cl1C O4C 100.7(15) . . ?
C17 C18 C19 119.0(15) . . ?
C17 C18 C9 125.0(14) . . ?
C19 C18 C9 115.9(13) . . ?
O19A Cl1A O21A 113.8(9) . . ?
O19A Cl1A O18A 126.6(11) . . ?
O21A Cl1A O18A 110.7(9) . . ?
O19A Cl1A O20A 101.0(7) . . ?
O21A Cl1A O20A 101.8(6) . . ?
O18A Cl1A O20A 97.2(7) . . ?
O1D Cl1D O3D 111.3(8) . . ?
O1D Cl1D O2D 109.8(8) . . ?
O3D Cl1D O2D 108.3(8) . . ?
O1D Cl1D O4D 109.1(8) . . ?
O3D Cl1D O4D 109.3(8) . . ?
O2D Cl1D O4D 109.0(8) . . ?
O3E Cl1E O2E 110.1(9) . . ?
O3E Cl1E O4E 110.7(9) . . ?
O2E Cl1E O4E 108.6(8) . . ?
O3E Cl1E O1E 110.2(8) . . ?
O2E Cl1E O1E 107.9(8) . . ?
O4E Cl1E O1E 109.2(8) . . ?
C8 N13 C10 124.7(17) . . ?
C8 N13 C11 118.7(15) . . ?
C10 N13 C11 116.5(13) . . ?
N13 C10 H10A 109.5 . . ?
N13 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N13 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N13 C11 H11A 109.5 . . ?
N13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O13A C8 N13 129.4(18) . . ?
O13A C8 H8 115.3 . . ?
N13 C8 H8 115.3 . . ?

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
C12 N1 C5 C15 4(2) . . . . ?
Pd03 N1 C5 C15 -179.9(12) . . . . ?
C16 C6 C7 C15 -173(2) . . . . ?
C16 O2 C9 O3 -7(3) . . . . ?
C16 O2 C9 C18 173.1(18) . . . . ?
C82 C1 N11 C85 -0.7(12) . . . . ?
C82 C1 N11 Pd01 -179.1(7) . . . . ?
C5 N1 C12 C13 -3(3) . . . . ?
Pd03 N1 C12 C13 -178.7(14) . . . . ?
N1 C12 C13 C14 2(3) . . . . ?
C12 C13 C14 C15 -4(4) . . . . ?
C13 C14 C15 C7 175(2) . . . . ?
C13 C14 C15 C5 6(3) . . . . ?
C6 C7 C15 C14 -177(2) . . . . ?
C6 C7 C15 C5 -8(4) . . . . ?
N1 C5 C15 C14 -5(3) . . . . ?
N1 C5 C15 C7 -176.1(18) . . . . ?
C7 C6 C16 O2 -174(2) . . . . ?
C9 O2 C16 C6 -177.8(19) . . . . ?
C21 N2 C17 C18 -3(2) . . . . ?
Pd01 N2 C17 C18 -179.4(16) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C18 C19 C20 C22 176.6(16) . . . . ?
C17 N2 C21 C20 3.9(16) . . . . ?
Pd01 N2 C21 C20 -179.7(8) . . . . ?
C19 C20 C21 N2 -1.2(16) . . . . ?
C22 C20 C21 N2 -179.8(9) . . . . ?
C23 O5 C22 O4 -2.0(17) . . . . ?
C23 O5 C22 C20 177.0(9) . . . . ?
C21 C20 C22 O4 -10.4(17) . . . . ?
C19 C20 C22 O4 171.0(12) . . . . ?
C21 C20 C22 O5 170.6(10) . . . . ?
C19 C20 C22 O5 -8.1(15) . . . . ?
C22 O5 C23 C24 142.5(10) . . . . ?
O5 C23 C24 C25 -71.9(13) . . . . ?
C23 C24 C25 C27 -68.1(12) . . . . ?
C30 N3 C26 C27 0.5(16) . . . . ?
Pd02 N3 C26 C27 -179.5(8) . . . . ?
N3 C26 C27 C28 -0.1(18) . . . . ?
N3 C26 C27 C25 -179.2(11) . . . . ?
C24 C25 C27 C26 98.0(12) . . . . ?
C24 C25 C27 C28 -81.1(13) . . . . ?
C26 C27 C28 C29 -0.1(18) . . . . ?
C25 C27 C28 C29 179.0(11) . . . . ?
C27 C28 C29 C30 -0.1(18) . . . . ?
C26 N3 C30 C29 -0.7(16) . . . . ?
Pd02 N3 C30 C29 179.3(8) . . . . ?
C28 C29 C30 N3 0.5(18) . . . . ?
C35 N4 C31 C32 0.2(14) . . . . ?
Pd03 N4 C31 C32 177.4(7) . . . . ?
N4 C31 C32 C33 0.3(16) . . . . ?
C31 C32 C33 C34 0.0(15) . . . . ?
C32 C33 C34 C35 -0.7(15) . . . . ?
C32 C33 C34 C36 179.0(9) . . . . ?
C31 N4 C35 C34 -1.0(14) . . . . ?
Pd03 N4 C35 C34 -178.3(7) . . . . ?
C33 C34 C35 N4 1.3(15) . . . . ?
C36 C34 C35 N4 -178.4(9) . . . . ?
C35 C34 C36 C37 -5.5(14) . . . . ?
C33 C34 C36 C37 174.8(9) . . . . ?
C34 C36 C37 C38 -174.7(9) . . . . ?
C39 O6 C38 C37 -175.6(8) . . . . ?
C36 C37 C38 O6 172.6(8) . . . . ?
C38 O6 C39 O7 2.0(15) . . . . ?
C38 O6 C39 C41 -179.5(8) . . . . ?
C44 N5 C40 C41 -2.3(12) . . . . ?
Pd01 N5 C40 C41 -176.3(6) . . . . ?
N5 C40 C41 C42 -0.8(14) . . . . ?
N5 C40 C41 C39 177.6(8) . . . . ?
O7 C39 C41 C42 -3.5(16) . . . . ?
O6 C39 C41 C42 178.0(9) . . . . ?
O7 C39 C41 C40 178.0(10) . . . . ?
O6 C39 C41 C40 -0.5(14) . . . . ?
C40 C41 C42 C43 4.2(14) . . . . ?
C39 C41 C42 C43 -174.3(9) . . . . ?
C41 C42 C43 C44 -4.7(14) . . . . ?
C41 C42 C43 C45 178.5(9) . . . . ?
C40 N5 C44 C43 1.8(13) . . . . ?
Pd01 N5 C44 C43 176.0(7) . . . . ?
C42 C43 C44 N5 1.7(14) . . . . ?
C45 C43 C44 N5 178.3(8) . . . . ?
C46 O9 C45 O8 -5.9(14) . . . . ?
C46 O9 C45 C43 175.7(7) . . . . ?
C44 C43 C45 O8 -161.3(10) . . . . ?
C42 C43 C45 O8 15.4(15) . . . . ?
C44 C43 C45 O9 17.1(13) . . . . ?
C42 C43 C45 O9 -166.2(8) . . . . ?
C45 O9 C46 C47 -179.4(8) . . . . ?
O9 C46 C47 C48 66.6(10) . . . . ?
C46 C47 C48 C50 174.3(8) . . . . ?
C53 N6 C49 C50 -0.3(13) . . . . ?
Pd02 N6 C49 C50 175.9(7) . . . . ?
N6 C49 C50 C51 0.8(14) . . . . ?
N6 C49 C50 C48 179.1(8) . . . . ?
C47 C48 C50 C49 108.9(10) . . . . ?
C47 C48 C50 C51 -72.9(12) . . . . ?
C49 C50 C51 C52 -0.4(14) . . . . ?
C48 C50 C51 C52 -178.6(9) . . . . ?
C50 C51 C52 C53 -0.6(15) . . . . ?
C49 N6 C53 C52 -0.7(13) . . . . ?
Pd02 N6 C53 C52 -176.9(7) . . . . ?
C51 C52 C53 N6 1.2(15) . . . . ?
C58 N7 C54 C55 0.3(13) . . . . ?
Pd03 N7 C54 C55 -174.8(6) . . . . ?
N7 C54 C55 C56 1.0(13) . . . . ?
C54 C55 C56 C57 -1.7(13) . . . . ?
C55 C56 C57 C58 1.2(13) . . . . ?
C55 C56 C57 C59 179.1(8) . . . . ?
C54 N7 C58 C57 -0.8(13) . . . . ?
Pd03 N7 C58 C57 174.1(6) . . . . ?
C56 C57 C58 N7 0.1(13) . . . . ?
C59 C57 C58 N7 -177.8(8) . . . . ?
C56 C57 C59 C60 -169.4(8) . . . . ?
C58 C57 C59 C60 8.4(13) . . . . ?
C57 C59 C60 C61 176.7(8) . . . . ?
C62 O10 C61 C60 -178.4(8) . . . . ?
C59 C60 C61 O10 -177.9(7) . . . . ?
C61 O10 C62 O11 2.0(15) . . . . ?
C61 O10 C62 C64 -175.3(7) . . . . ?
C67 N8 C63 C64 -1.0(12) . . . . ?
Pd01 N8 C63 C64 174.7(6) . . . . ?
N8 C63 C64 C65 -0.3(13) . . . . ?
N8 C63 C64 C62 176.4(8) . . . . ?
O11 C62 C64 C65 6.8(15) . . . . ?
O10 C62 C64 C65 -175.8(8) . . . . ?
O11 C62 C64 C63 -170.0(10) . . . . ?
O10 C62 C64 C63 7.4(13) . . . . ?
C63 C64 C65 C66 0.2(14) . . . . ?
C62 C64 C65 C66 -176.7(8) . . . . ?
C64 C65 C66 C67 1.2(13) . . . . ?
C64 C65 C66 C68 -177.0(8) . . . . ?
C63 N8 C67 C66 2.6(12) . . . . ?
Pd01 N8 C67 C66 -173.2(6) . . . . ?
C65 C66 C67 N8 -2.6(12) . . . . ?
C68 C66 C67 N8 175.5(8) . . . . ?
C69 O13 C68 O12 -7.0(14) . . . . ?
C69 O13 C68 C66 173.7(7) . . . . ?
C65 C66 C68 O12 -2.0(15) . . . . ?
C67 C66 C68 O12 179.9(9) . . . . ?
C65 C66 C68 O13 177.3(8) . . . . ?
C67 C66 C68 O13 -0.8(13) . . . . ?
C68 O13 C69 C70 179.5(7) . . . . ?
O13 C69 C70 C71 -72.1(10) . . . . ?
C69 C70 C71 C73 -172.2(8) . . . . ?
C76 N9 C72 C73 3.7(13) . . . . ?
Pd02 N9 C72 C73 -177.0(6) . . . . ?
N9 C72 C73 C74 -2.9(13) . . . . ?
N9 C72 C73 C71 177.6(8) . . . . ?
C70 C71 C73 C72 -118.4(9) . . . . ?
C70 C71 C73 C74 62.1(12) . . . . ?
C72 C73 C74 C75 0.9(13) . . . . ?
C71 C73 C74 C75 -179.6(8) . . . . ?
C73 C74 C75 C76 0.1(14) . . . . ?
C74 C75 C76 N9 0.7(14) . . . . ?
C72 N9 C76 C75 -2.5(13) . . . . ?
Pd02 N9 C76 C75 178.1(7) . . . . ?
N10 C77 C78 C3 0.0 . . . . ?
C77 C78 C3 C95 0.0 . . . . ?
C78 C3 C95 C80 0.0 . . . . ?
C78 C3 C95 C2 177.8(11) . . . . ?
C79 C2 C95 C3 172.3(13) . . . . ?
C79 C2 C95 C80 -11(2) . . . . ?
C3 C95 C80 N10 0.0 . . . . ?
C2 C95 C80 N10 -176.7(16) . . . . ?
C95 C80 N10 C77 0.0 . . . . ?
C95 C80 N10 Pd03 -179.4(5) . . . . ?
C78 C77 N10 C80 0.0 . . . . ?
C78 C77 N10 Pd03 179.4(5) . . . . ?
N11 C1 C82 C83 0.5(14) . . . . ?
N11 C1 C82 C03R -178.8(10) . . . . ?
C1 C82 C83 C84 0.8(14) . . . . ?
C03R C82 C83 C84 -179.8(10) . . . . ?
C82 C83 C84 C85 -2.1(13) . . . . ?
C82 C83 C84 C86 178.9(8) . . . . ?
C1 N11 C85 C84 -0.7(12) . . . . ?
Pd01 N11 C85 C84 177.8(6) . . . . ?
C83 C84 C85 N11 2.1(13) . . . . ?
C86 C84 C85 N11 -178.9(8) . . . . ?
C87 O16 C86 O17 3.2(16) . . . . ?
C87 O16 C86 C84 -177.2(9) . . . . ?
C85 C84 C86 O17 13.7(14) . . . . ?
C83 C84 C86 O17 -167.2(9) . . . . ?
C85 C84 C86 O16 -165.9(8) . . . . ?
C83 C84 C86 O16 13.1(13) . . . . ?
C86 O16 C87 C88 -142.8(10) . . . . ?
O16 C87 C88 C89 67.2(12) . . . . ?
C87 C88 C89 C91 70.8(12) . . . . ?
C94 N12 C90 C91 -2.8(15) . . . . ?
Pd02 N12 C90 C91 177.7(8) . . . . ?
N12 C90 C91 C92 2.9(16) . . . . ?
N12 C90 C91 C89 -178.7(10) . . . . ?
C88 C89 C91 C90 -109.0(12) . . . . ?
C88 C89 C91 C92 69.4(13) . . . . ?
C90 C91 C92 C93 -0.5(15) . . . . ?
C89 C91 C92 C93 -179.0(10) . . . . ?
C91 C92 C93 C94 -1.7(16) . . . . ?
C90 N12 C94 C93 0.4(14) . . . . ?
Pd02 N12 C94 C93 179.9(7) . . . . ?
C92 C93 C94 N12 1.9(16) . . . . ?
C95 C2 C79 C96 -169.0(13) . . . . ?
C03R O14 C96 C79 162.9(14) . . . . ?
C2 C79 C96 O14 -170.3(15) . . . . ?
C96 O14 C03R O15 9(2) . . . . ?
C96 O14 C03R C82 -169.9(13) . . . . ?
C1 C82 C03R O15 -178.6(14) . . . . ?
C83 C82 C03R O15 2(2) . . . . ?
C1 C82 C03R O14 0.2(18) . . . . ?
C83 C82 C03R O14 -179.2(11) . . . . ?
N2 C17 C18 C19 0(3) . . . . ?
N2 C17 C18 C9 -176.7(19) . . . . ?
C20 C19 C18 C17 3(3) . . . . ?
C20 C19 C18 C9 179.6(17) . . . . ?
O3 C9 C18 C17 -175(2) . . . . ?
O2 C9 C18 C17 5(3) . . . . ?
O3 C9 C18 C19 9(4) . . . . ?
O2 C9 C18 C19 -171.7(19) . . . . ?
C10 N13 C8 O13A -5(3) . . . . ?
C11 N13 C8 O13A 172.4(16) . . . . ?

_refine_diff_density_max         1.749
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.131






_vrf_PLAT306_NO3_1_ClO4_5        
;
RESPONSE: Caused by highly disordered H atom.
;















####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PdL4NO3_exchange_sq
_database_code_depnum_ccdc_archive 'CCDC 1966341'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan national University
South Korea
;
_audit_update_record             
;
2019-11-18 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          538
_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          SQUEEZE
_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





















_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: H2O, Ethyl acetate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PF6_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1966388'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2019-11-18 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_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            'C144 H200 F36 N18 O10 P6 Pd4 S4 Si8'
_chemical_formula_weight         3991.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0174 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0816 0.0698 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1015 0.0932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1235 0.1218 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0218 0.9968 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.260(4)
_cell_length_b                   18.337(4)
_cell_length_c                   33.391(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.79(3)
_cell_angle_gamma                90
_cell_volume                     11179(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    230911
_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    1.186
_exptl_crystal_F_000             4088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.488
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            126323
_diffrn_reflns_av_unetI/netI     0.1536
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.550
_diffrn_reflns_theta_max         33.608
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             36878
_reflns_number_gt                14661
_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 (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1143P)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         36878
_refine_ls_number_parameters     1044
_refine_ls_number_restraints     1004
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2355
_refine_ls_wR_factor_gt          0.2048
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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
C4 C 0.9619(3) 0.3312(3) 0.3964(2) 0.0751(18) Uani 1 1 d . U . . .
H4A H 0.948617 0.282302 0.387972 0.090 Uiso 1 1 calc R U . . .
H4AB H 0.995858 0.350930 0.377111 0.090 Uiso 1 1 calc R U . . .
O4 O 0.5786(2) 0.5789(2) 0.23599(11) 0.0675(11) Uani 1 1 d . U . . .
F4 F 0.4928(2) 0.9871(3) 0.68597(13) 0.1148(15) Uani 1 1 d . U . . .
Si4 Si 0.44204(8) 0.70356(6) 0.59037(4) 0.0416(3) Uani 1 1 d . U . . .
N4 N 0.5423(2) 0.42989(19) 0.67481(11) 0.0370(8) Uani 1 1 d . U . . .
C9 C 0.8294(3) 0.5563(3) 0.33255(16) 0.0555(13) Uani 1 1 d . U . . .
H9 H 0.880103 0.552192 0.333878 0.067 Uiso 1 1 calc R U . . .
F9 F 0.5153(3) 0.3895(4) 0.0718(3) 0.217(4) Uani 1 1 d . U . . .
N9 N 0.5973(3) 0.5970(3) 0.45277(15) 0.0652(14) Uani 1 1 d . U . . .
N8 N 0.5599(2) 0.68155(18) 0.32597(11) 0.0392(9) Uani 1 1 d . U . . .
H8 F 0.5800(4) 0.4016(3) 0.1343(2) 0.171(2) Uani 1 1 d . U . . .
C8 C 0.7881(3) 0.5392(3) 0.36574(14) 0.0429(11) Uani 1 1 d . U . . .
N7 N 0.6976(2) 0.80801(18) 0.48702(11) 0.0406(9) Uani 1 1 d . U . . .
F7 F 0.6523(4) 0.4718(4) 0.1037(2) 0.173(2) Uani 1 1 d . U . . .
C7 C 0.9513(3) 0.4529(3) 0.45426(16) 0.0578(14) Uani 1 1 d . U . . .
H7A H 0.965915 0.501482 0.462620 0.069 Uiso 1 1 calc R U . . .
H7AB H 0.917923 0.433847 0.474032 0.069 Uiso 1 1 calc R U . . .
N6 N 0.4302(2) 0.53947(18) 0.67501(11) 0.0416(9) Uani 1 1 d . U . . .
F6 F 0.3846(3) 1.0167(3) 0.65990(15) 0.143(2) Uani 1 1 d . U . . .
C6 C 1.0193(3) 0.4039(3) 0.45269(18) 0.0621(14) Uani 1 1 d . U . . .
H6A H 1.054978 0.425306 0.434944 0.075 Uiso 1 1 calc R U . . .
H6AB H 1.041358 0.400328 0.479207 0.075 Uiso 1 1 calc R U . . .
N5 N 0.6567(2) 0.76235(19) 0.56660(11) 0.0410(9) Uani 1 1 d . U . . .
F5 F 0.4546(4) 0.8747(2) 0.69355(17) 0.170(3) Uani 1 1 d . U . . .
Si5 Si 0.82658(7) 0.51305(7) 0.41647(4) 0.0422(3) Uani 1 1 d . U . . .
C5 C 0.9989(3) 0.3283(3) 0.4378(2) 0.0688(16) Uani 1 1 d . U . . .
H5A H 0.965903 0.305645 0.456665 0.083 Uiso 1 1 calc R U . . .
H5AB H 1.042670 0.298494 0.436480 0.083 Uiso 1 1 calc R U . . .
C10 C 0.7960(3) 0.5792(3) 0.29768(17) 0.0644(15) Uani 1 1 d . U . . .
H10A H 0.823904 0.590052 0.275360 0.077 Uiso 1 1 calc R U . . .
H10 F 0.5979(6) 0.4679(5) 0.0481(2) 0.235(4) Uani 1 1 d . U . . .
C11 C 0.7206(3) 0.5861(3) 0.29598(15) 0.0529(13) Uani 1 1 d . U . . .
H11 H 0.698268 0.602292 0.272413 0.063 Uiso 1 1 calc R U . . .
F11 F 0.6312(3) 0.3647(3) 0.0770(2) 0.157(2) Uani 1 1 d . U . . .
C12 C 0.7115(3) 0.5478(2) 0.36124(14) 0.0422(11) Uani 1 1 d . U . . .
H12 H 0.682219 0.537231 0.383069 0.051 Uiso 1 1 calc R U . . .
F12 F 0.5303(4) 0.4882(4) 0.10570(18) 0.182(3) Uani 1 1 d . U . . .
C13 C 0.8479(3) 0.6030(2) 0.44206(14) 0.0398(10) Uani 1 1 d . U . . .
C14 C 0.9086(3) 0.6442(3) 0.43371(16) 0.0489(12) Uani 1 1 d . U . . .
H14 H 0.942690 0.626993 0.415529 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9197(3) 0.7108(3) 0.45200(16) 0.0482(12) Uani 1 1 d . U . . .
H15 H 0.960505 0.738895 0.446067 0.058 Uiso 1 1 calc R U . . .
F15 F 0.8941(4) 0.7815(5) 0.6572(3) 0.222(4) Uani 1 1 d . U . . .
C16 C 0.8692(3) 0.7350(2) 0.47916(15) 0.0446(11) Uani 1 1 d . U . . .
H16 H 0.876788 0.779449 0.491918 0.053 Uiso 1 1 calc R U . . .
F16 F 0.7779(5) 0.7518(6) 0.6736(3) 0.267(5) Uani 1 1 d . U . . .
C17 C 0.7994(3) 0.6312(2) 0.46939(13) 0.0405(10) Uani 1 1 d . U . . .
H17 H 0.757966 0.604035 0.475341 0.049 Uiso 1 1 calc R U . . .
F17 F 0.8880(4) 0.8711(4) 0.69963(18) 0.183(3) Uani 1 1 d . U . . .
C19 C 0.7776(3) 0.3668(3) 0.58764(17) 0.0507(12) Uani 1 1 d . U . . .
H19 H 0.807304 0.371124 0.612199 0.061 Uiso 1 1 calc R U . . .
F19 F 0.7681(4) 0.8544(6) 0.7093(3) 0.280(5) Uani 1 1 d . U . . .
C18 C 0.6384(3) 0.4359(3) 0.54687(14) 0.0472(12) Uani 1 1 d . U . . .
H18A H 0.603869 0.475020 0.549260 0.071 Uiso 1 1 calc R U . . .
H18B H 0.612901 0.390091 0.547188 0.071 Uiso 1 1 calc R U . . .
H18C H 0.664193 0.440654 0.522144 0.071 Uiso 1 1 calc R U . . .
F18 F 0.8043(6) 0.8647(8) 0.6483(3) 0.303(5) Uani 1 1 d . U . . .
C1 C 0.7543(3) 0.4649(3) 0.44490(15) 0.0493(12) Uani 1 1 d . U . . .
H1A H 0.774996 0.445542 0.469240 0.074 Uiso 1 1 calc R U . . .
H1B H 0.734641 0.425812 0.428939 0.074 Uiso 1 1 calc R U . . .
H1C H 0.715826 0.498567 0.451204 0.074 Uiso 1 1 calc R U . . .
P1 P 0.41746(10) 0.94757(8) 0.67906(6) 0.0722(5) Uani 1 1 d . U . . .
O1 O 0.6419(3) 0.6410(2) 0.43153(13) 0.0783(12) Uani 1 1 d . U . . .
F1 F 0.4439(3) 0.9289(2) 0.63355(13) 0.1062(14) Uani 1 1 d . U . . .
S1 S 0.58448(13) 0.55992(11) 0.19389(5) 0.0949(6) Uani 1 1 d . U . . .
Pd1 Pd 0.56823(2) 0.57121(2) 0.32531(2) 0.03731(10) Uani 1 1 d . U . . .
Si1 Si 0.70499(7) 0.43934(7) 0.58961(4) 0.0419(3) Uani 1 1 d . U . . .
N1 N 0.6789(2) 0.57002(19) 0.32766(11) 0.0385(8) Uani 1 1 d . U . . .
C20 C 0.8293(3) 0.3775(3) 0.55221(17) 0.0664(15) Uani 1 1 d . U . . .
H20A H 0.801299 0.374928 0.527355 0.080 Uiso 1 1 calc R U . . .
H20B H 0.851360 0.425583 0.553906 0.080 Uiso 1 1 calc R U . . .
F20 F 0.8595(9) 0.7713(6) 0.7260(4) 0.336(6) Uani 1 1 d . U . . .
C25 C 0.7511(3) 0.5317(3) 0.59180(14) 0.0428(11) Uani 1 1 d . U . . .
C24 C 0.7446(3) 0.2902(3) 0.5872(3) 0.096(2) Uani 1 1 d . U . . .
H24A H 0.713827 0.284392 0.563513 0.115 Uiso 1 1 calc R U . . .
H24B H 0.714156 0.283883 0.610533 0.115 Uiso 1 1 calc R U . . .
C23 C 0.8059(4) 0.2310(3) 0.5873(3) 0.107(3) Uani 1 1 d . U . . .
H23A H 0.833865 0.233899 0.612212 0.129 Uiso 1 1 calc R U . . .
H23B H 0.783789 0.182971 0.585780 0.129 Uiso 1 1 calc R U . . .
C22 C 0.8578(4) 0.2418(4) 0.5516(3) 0.104(3) Uani 1 1 d . U . . .
H22A H 0.831253 0.233075 0.526665 0.125 Uiso 1 1 calc R U . . .
H22B H 0.897788 0.207048 0.553362 0.125 Uiso 1 1 calc R U . . .
C21 C 0.8888(3) 0.3206(3) 0.55188(19) 0.0701(16) Uani 1 1 d . U . . .
H21A H 0.920059 0.326911 0.575341 0.084 Uiso 1 1 calc R U . . .
H21B H 0.918656 0.327604 0.528381 0.084 Uiso 1 1 calc R U . . .
O21 O 0.8449(2) 0.8392(2) 0.55540(13) 0.0777(12) Uani 1 1 d . U . . .
C26 C 0.8051(3) 0.5484(3) 0.62060(15) 0.0481(12) Uani 1 1 d . U . . .
H26 H 0.820668 0.512561 0.638496 0.058 Uiso 1 1 calc R U . . .
C27 C 0.8350(3) 0.6163(3) 0.62277(15) 0.0509(12) Uani 1 1 d . U . . .
H27 H 0.869251 0.627405 0.642726 0.061 Uiso 1 1 calc R U . . .
C29 C 0.7331(3) 0.5867(2) 0.56482(14) 0.0397(10) Uani 1 1 d . U . . .
H29 H 0.698351 0.577264 0.544884 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8143(3) 0.6685(3) 0.59528(14) 0.0462(11) Uani 1 1 d . U . . .
H28 H 0.834860 0.714843 0.596473 0.055 Uiso 1 1 calc R U . . .
P2 P 0.8358(3) 0.8063(3) 0.68863(13) 0.207(2) Uani 1 1 d . U . . .
O2 O 0.6063(2) 0.6040(2) 0.48824(12) 0.0783(12) Uani 1 1 d . U . . .
Si2 Si 0.51287(8) 0.82773(7) 0.41547(4) 0.0414(3) Uani 1 1 d . U . . .
F2 F 0.3478(4) 0.9016(5) 0.6681(2) 0.211(3) Uani 1 1 d . U . . .
S2 S 0.90281(13) 0.89137(12) 0.57102(6) 0.1073(7) Uani 1 1 d . U . . .
Pd2 Pd 0.73299(2) 0.73099(2) 0.52671(2) 0.03918(10) Uani 1 1 d . U . . .
C2 C 0.9113(3) 0.4575(3) 0.41318(15) 0.0484(12) Uani 1 1 d . U . . .
H2 H 0.944146 0.480795 0.394047 0.058 Uiso 1 1 calc R U . . .
N2 N 0.8086(2) 0.69539(19) 0.48780(11) 0.0389(8) Uani 1 1 d . U . . .
C30 C 0.6548(3) 0.4306(2) 0.63801(14) 0.0447(11) Uani 1 1 d . U . . .
C35 C 0.4389(3) 0.6388(2) 0.54763(14) 0.0467(12) Uani 1 1 d . U . . .
H35A H 0.476502 0.602667 0.551127 0.070 Uiso 1 1 calc R U . . .
H35B H 0.446679 0.664859 0.523122 0.070 Uiso 1 1 calc R U . . .
H35C H 0.391900 0.615364 0.546548 0.070 Uiso 1 1 calc R U . . .
C34 C 0.5801(3) 0.4336(2) 0.64017(13) 0.0390(10) Uani 1 1 d . U . . .
H34 H 0.553502 0.438374 0.616361 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5799(3) 0.4222(3) 0.70910(16) 0.0556(13) Uani 1 1 d . U . . .
H33 H 0.554454 0.419289 0.732972 0.067 Uiso 1 1 calc R U . . .
C32 C 0.6549(3) 0.4185(3) 0.71025(16) 0.0648(16) Uani 1 1 d . U . . .
H32 H 0.679782 0.414082 0.734613 0.078 Uiso 1 1 calc R U . . .
C31 C 0.6928(3) 0.4215(3) 0.67518(17) 0.0638(15) Uani 1 1 d . U . . .
H31 H 0.743606 0.417474 0.675648 0.077 Uiso 1 1 calc R U . . .
C36 C 0.3695(3) 0.7756(2) 0.58719(15) 0.0451(11) Uani 1 1 d . U . . .
H36 H 0.373623 0.803816 0.612025 0.054 Uiso 1 1 calc R U . . .
C037 C 0.9806(4) 0.8810(4) 0.5412(3) 0.120(3) Uani 1 1 d . U . . .
H03A H 1.012680 0.921854 0.545222 0.180 Uiso 1 1 calc R U . . .
H03B H 0.965850 0.878541 0.513523 0.180 Uiso 1 1 calc R U . . .
H03C H 1.005658 0.836872 0.548560 0.180 Uiso 1 1 calc R U . . .
C37 C 0.3814(3) 0.8304(3) 0.55250(16) 0.0547(13) Uani 1 1 d . U . . .
H37A H 0.429775 0.851883 0.555149 0.066 Uiso 1 1 calc R U . . .
H37B H 0.378863 0.804737 0.527126 0.066 Uiso 1 1 calc R U . . .
C38 C 0.3246(3) 0.8900(3) 0.55274(17) 0.0578(14) Uani 1 1 d . U . . .
H38A H 0.332007 0.922229 0.530136 0.069 Uiso 1 1 calc R U . . .
H38B H 0.329875 0.918471 0.577085 0.069 Uiso 1 1 calc R U . . .
C39 C 0.2468(3) 0.8575(3) 0.5503(2) 0.0720(17) Uani 1 1 d . U . . .
H39A H 0.210847 0.896381 0.551232 0.086 Uiso 1 1 calc R U . . .
H39B H 0.240246 0.831551 0.525205 0.086 Uiso 1 1 calc R U . . .
P3 P 0.57957(15) 0.42848(14) 0.08840(8) 0.1087(8) Uani 1 1 d . U . . .
O3 O 0.5610(3) 0.5590(2) 0.43214(14) 0.0827(13) Uani 1 1 d . U . . .
F3 F 0.3885(4) 0.9658(3) 0.71982(15) 0.165(3) Uani 1 1 d . U . . .
C3 C 0.8930(3) 0.3793(3) 0.3978(2) 0.0681(16) Uani 1 1 d . U . . .
H3A H 0.857387 0.356993 0.415252 0.082 Uiso 1 1 calc R U . . .
H3AB H 0.871290 0.382429 0.371129 0.082 Uiso 1 1 calc R U . . .
N3 N 0.7640(2) 0.65239(19) 0.56649(10) 0.0386(8) Uani 1 1 d . U . . .
C40 C 0.2354(3) 0.8054(3) 0.5852(2) 0.0763(18) Uani 1 1 d . U . . .
H40A H 0.186822 0.784150 0.583036 0.092 Uiso 1 1 calc R U . . .
H40B H 0.238202 0.832461 0.610139 0.092 Uiso 1 1 calc R U . . .
C41 C 0.2923(3) 0.7445(3) 0.58609(19) 0.0590(14) Uani 1 1 d . U . . .
H41A H 0.284991 0.714239 0.609518 0.071 Uiso 1 1 calc R U . . .
H41B H 0.286105 0.714104 0.562515 0.071 Uiso 1 1 calc R U . . .
C42 C 0.5350(3) 0.7483(2) 0.59305(14) 0.0434(11) Uani 1 1 d . U . . .
C43 C 0.5560(3) 0.7967(3) 0.62328(16) 0.0544(13) Uani 1 1 d . U . . .
H43 H 0.522281 0.809645 0.642665 0.065 Uiso 1 1 calc R U . . .
C44 C 0.6254(3) 0.8260(3) 0.62511(17) 0.0603(14) Uani 1 1 d . U . . .
H44 H 0.638708 0.857948 0.645566 0.072 Uiso 1 1 calc R U . . .
C45 C 0.6749(3) 0.8069(2) 0.59610(15) 0.0489(12) Uani 1 1 d . U . . .
H45 H 0.722087 0.825924 0.597357 0.059 Uiso 1 1 calc R U . . .
C46 C 0.5888(3) 0.7333(2) 0.56467(14) 0.0421(11) Uani 1 1 d . U . . .
H46 H 0.577244 0.701963 0.543604 0.051 Uiso 1 1 calc R U . . .
C47 C 0.4328(3) 0.6528(2) 0.63940(14) 0.0447(11) Uani 1 1 d . U . . .
C48 C 0.4245(4) 0.6881(3) 0.67569(17) 0.0693(17) Uani 1 1 d . U . . .
H48 H 0.420823 0.738627 0.676247 0.083 Uiso 1 1 calc R U . . .
C49 C 0.4215(4) 0.6496(3) 0.71082(18) 0.081(2) Uani 1 1 d . U . . .
H49 H 0.418913 0.673747 0.735245 0.097 Uiso 1 1 calc R U . . .
C50 C 0.4225(4) 0.5749(3) 0.70933(15) 0.0613(15) Uani 1 1 d . U . . .
H50 H 0.417687 0.548508 0.732917 0.074 Uiso 1 1 calc R U . . .
C51 C 0.4344(2) 0.5775(2) 0.64078(13) 0.0379(10) Uani 1 1 d . U . . .
H51 H 0.438526 0.551965 0.616854 0.046 Uiso 1 1 calc R U . . .
C52 C 0.4643(3) 0.7570(3) 0.44570(15) 0.0530(13) Uani 1 1 d . U . . .
H52A H 0.492743 0.712998 0.446299 0.080 Uiso 1 1 calc R U . . .
H52B H 0.417193 0.747272 0.433761 0.080 Uiso 1 1 calc R U . . .
H52C H 0.458104 0.774591 0.472522 0.080 Uiso 1 1 calc R U . . .
C53 C 0.4581(3) 0.9140(3) 0.41198(15) 0.0472(11) Uani 1 1 d . U . . .
H53 H 0.482381 0.946698 0.393107 0.057 Uiso 1 1 calc R U . . .
C54 C 0.4544(3) 0.9532(3) 0.45295(17) 0.0584(14) Uani 1 1 d . U . . .
H54A H 0.434328 0.920147 0.472635 0.070 Uiso 1 1 calc R U . . .
H54B H 0.503544 0.966353 0.461695 0.070 Uiso 1 1 calc R U . . .
C55 C 0.4073(3) 1.0216(3) 0.45070(19) 0.0643(15) Uani 1 1 d . U . . .
H55A H 0.430160 1.056947 0.433226 0.077 Uiso 1 1 calc R U . . .
H55B H 0.403961 1.043118 0.477155 0.077 Uiso 1 1 calc R U . . .
C56 C 0.3304(3) 1.0041(3) 0.4348(2) 0.0737(17) Uani 1 1 d . U . . .
H56A H 0.305680 0.972759 0.453719 0.088 Uiso 1 1 calc R U . . .
H56B H 0.302475 1.048874 0.432236 0.088 Uiso 1 1 calc R U . . .
C57 C 0.3337(3) 0.9671(3) 0.3951(2) 0.0757(18) Uani 1 1 d . U . . .
H57A H 0.353610 1.000750 0.375664 0.091 Uiso 1 1 calc R U . . .
H57B H 0.284387 0.954564 0.386419 0.091 Uiso 1 1 calc R U . . .
C58 C 0.3798(3) 0.8990(3) 0.39592(19) 0.0655(15) Uani 1 1 d . U . . .
H58A H 0.382456 0.879209 0.369049 0.079 Uiso 1 1 calc R U . . .
H58B H 0.356606 0.862869 0.412749 0.079 Uiso 1 1 calc R U . . .
C59 C 0.6040(2) 0.8466(2) 0.44033(14) 0.0382(10) Uani 1 1 d . U . . .
C60 C 0.6451(3) 0.9085(2) 0.43275(15) 0.0458(11) Uani 1 1 d . U . . .
H60 H 0.627601 0.943066 0.414614 0.055 Uiso 1 1 calc R U . . .
C61 C 0.7115(3) 0.9193(2) 0.45185(17) 0.0518(13) Uani 1 1 d . U . . .
H61 H 0.739380 0.960403 0.446284 0.062 Uiso 1 1 calc R U . . .
C62 C 0.7365(3) 0.8681(2) 0.47949(15) 0.0474(12) Uani 1 1 d . U . . .
H62 H 0.780832 0.875751 0.492909 0.057 Uiso 1 1 calc R U . . .
C63 C 0.6326(2) 0.7976(2) 0.46814(13) 0.0388(10) Uani 1 1 d . U . . .
H63 H 0.605919 0.755797 0.473974 0.047 Uiso 1 1 calc R U . . .
C64 C 0.5313(3) 0.7877(2) 0.36467(14) 0.0423(11) Uani 1 1 d . U . . .
C65 C 0.5270(4) 0.8271(3) 0.32897(17) 0.0710(17) Uani 1 1 d . U . . .
H65 H 0.514869 0.876348 0.329430 0.085 Uiso 1 1 calc R U . . .
C66 C 0.5408(5) 0.7933(3) 0.29323(17) 0.087(2) Uani 1 1 d . U . . .
H66 H 0.539119 0.819923 0.269527 0.104 Uiso 1 1 calc R U . . .
C67 C 0.5570(3) 0.7197(3) 0.29235(16) 0.0615(15) Uani 1 1 d . U . . .
H67 H 0.565976 0.696891 0.268024 0.074 Uiso 1 1 calc R U . . .
C68 C 0.5482(2) 0.7146(2) 0.36105(14) 0.0382(10) Uani 1 1 d . U . . .
H68 H 0.551648 0.686813 0.384290 0.046 Uiso 1 1 calc R U . . .
C70 C 0.8798(5) 0.9783(4) 0.5477(5) 0.184(6) Uani 1 1 d . U . . .
H70A H 0.919150 1.012189 0.552191 0.276 Uiso 1 1 calc R U . . .
H70B H 0.835797 0.997082 0.559186 0.276 Uiso 1 1 calc R U . . .
H70C H 0.872486 0.971345 0.519436 0.276 Uiso 1 1 calc R U . . .
C69 C 0.5646(6) 0.6345(6) 0.1638(3) 0.149(4) Uani 1 1 d . U . . .
H69A H 0.572271 0.621957 0.136301 0.224 Uiso 1 1 calc R U . . .
H69B H 0.596131 0.674384 0.171194 0.224 Uiso 1 1 calc R U . . .
H69C H 0.514487 0.648575 0.167367 0.224 Uiso 1 1 calc R U . . .
C71 C 0.6788(5) 0.5533(6) 0.1845(3) 0.146(4) Uani 1 1 d . U . . .
H71A H 0.685791 0.536423 0.157578 0.219 Uiso 1 1 calc R U . . .
H71B H 0.700836 0.519440 0.202962 0.219 Uiso 1 1 calc R U . . .
H71C H 0.701125 0.600312 0.187741 0.219 Uiso 1 1 calc R U . . .


_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
C4 C5 1.531(9) . ?
C4 C3 1.539(8) . ?
O4 S1 1.454(4) . ?
F4 P1 1.569(4) . ?
Si4 C35 1.857(5) . ?
Si4 C36 1.872(5) . ?
Si4 C42 1.886(5) . ?
Si4 C47 1.893(5) . ?
N4 C33 1.335(6) . ?
N4 C34 1.357(6) . ?
N4 Pd1 2.018(4) 3_666 ?
C9 C10 1.372(7) . ?
C9 C8 1.384(7) . ?
F9 P3 1.476(6) . ?
N9 O3 1.179(6) . ?
N9 O2 1.200(6) . ?
N9 O1 1.353(7) . ?
N8 C67 1.323(6) . ?
N8 C68 1.339(6) . ?
N8 Pd1 2.029(3) . ?
H8 P3 1.611(7) . ?
C8 C12 1.415(7) . ?
C8 Si5 1.887(5) . ?
N7 C62 1.338(6) . ?
N7 C63 1.349(6) . ?
N7 Pd2 2.036(3) . ?
F7 P3 1.624(7) . ?
C7 C6 1.533(7) . ?
C7 C2 1.547(7) . ?
N6 C50 1.327(6) . ?
N6 C51 1.342(5) . ?
N6 Pd1 2.030(3) 3_666 ?
F6 P1 1.539(5) . ?
C6 C5 1.517(8) . ?
N5 C45 1.319(6) . ?
N5 C46 1.351(6) . ?
N5 Pd2 2.024(4) . ?
F5 P1 1.572(5) . ?
Si5 C2 1.857(5) . ?
Si5 C1 1.860(5) . ?
Si5 C13 1.896(5) . ?
C10 C11 1.383(7) . ?
H10 P3 1.569(8) . ?
C11 N1 1.344(6) . ?
F11 P3 1.553(5) . ?
C12 N1 1.326(6) . ?
F12 P3 1.535(5) . ?
C13 C14 1.374(7) . ?
C13 C17 1.381(6) . ?
C14 C15 1.379(7) . ?
C15 C16 1.375(7) . ?
F15 P2 1.572(7) . ?
C16 N2 1.358(6) . ?
F16 P2 1.532(8) . ?
C17 N2 1.337(5) . ?
F17 P2 1.565(7) . ?
C19 C24 1.528(8) . ?
C19 C20 1.536(8) . ?
C19 Si1 1.880(5) . ?
F19 P2 1.675(9) . ?
C18 Si1 1.863(5) . ?
F18 P2 1.808(13) . ?
P1 F3 1.505(4) . ?
P1 F2 1.564(6) . ?
P1 F1 1.637(4) . ?
S1 C69 1.732(9) . ?
S1 C71 1.759(10) . ?
Pd1 N1 2.022(4) . ?
Si1 C30 1.876(5) . ?
Si1 C25 1.892(5) . ?
C20 C21 1.507(8) . ?
F20 P2 1.464(11) . ?
C25 C29 1.388(6) . ?
C25 C26 1.402(6) . ?
C24 C23 1.560(8) . ?
C23 C22 1.548(11) . ?
C22 C21 1.552(10) . ?
O21 S2 1.513(4) . ?
C26 C27 1.362(7) . ?
C27 C28 1.375(7) . ?
C29 N3 1.331(5) . ?
C28 N3 1.353(6) . ?
Si2 C52 1.874(5) . ?
Si2 C53 1.875(5) . ?
Si2 C59 1.881(5) . ?
Si2 C64 1.883(5) . ?
S2 C037 1.755(8) . ?
S2 C70 1.820(10) . ?
Pd2 N2 2.017(4) . ?
Pd2 N3 2.035(3) . ?
C2 C3 1.559(7) . ?
C30 C34 1.368(7) . ?
C30 C31 1.424(7) . ?
C33 C32 1.371(8) . ?
C32 C31 1.370(8) . ?
C36 C41 1.520(7) . ?
C36 C37 1.552(7) . ?
C37 C38 1.507(7) . ?
C38 C39 1.541(8) . ?
C39 C40 1.523(9) . ?
C40 C41 1.526(7) . ?
C42 C43 1.395(7) . ?
C42 C46 1.402(7) . ?
C43 C44 1.377(7) . ?
C44 C45 1.378(7) . ?
C47 C51 1.381(6) . ?
C47 C48 1.384(7) . ?
C48 C49 1.370(8) . ?
C49 C50 1.370(7) . ?
C53 C58 1.545(7) . ?
C53 C54 1.548(7) . ?
C54 C55 1.522(7) . ?
C55 C56 1.527(8) . ?
C56 C57 1.492(9) . ?
C57 C58 1.505(8) . ?
C59 C60 1.385(6) . ?
C59 C63 1.390(6) . ?
C60 C61 1.377(7) . ?
C61 C62 1.389(7) . ?
C64 C68 1.380(6) . ?
C64 C65 1.395(7) . ?
C65 C66 1.371(8) . ?
C66 C67 1.382(7) . ?

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
C5 C4 C3 110.1(5) . . ?
C35 Si4 C36 113.1(2) . . ?
C35 Si4 C42 109.4(2) . . ?
C36 Si4 C42 109.4(2) . . ?
C35 Si4 C47 110.3(2) . . ?
C36 Si4 C47 108.9(2) . . ?
C42 Si4 C47 105.3(2) . . ?
C33 N4 C34 118.3(4) . . ?
C33 N4 Pd1 120.2(3) . 3_666 ?
C34 N4 Pd1 121.3(3) . 3_666 ?
C10 C9 C8 120.6(5) . . ?
O3 N9 O2 135.1(7) . . ?
O3 N9 O1 112.6(5) . . ?
O2 N9 O1 112.2(5) . . ?
C67 N8 C68 119.9(4) . . ?
C67 N8 Pd1 121.3(3) . . ?
C68 N8 Pd1 118.3(3) . . ?
C9 C8 C12 116.0(4) . . ?
C9 C8 Si5 125.2(4) . . ?
C12 C8 Si5 118.6(4) . . ?
C62 N7 C63 119.7(4) . . ?
C62 N7 Pd2 121.9(3) . . ?
C63 N7 Pd2 118.4(3) . . ?
C6 C7 C2 112.0(4) . . ?
C50 N6 C51 119.3(4) . . ?
C50 N6 Pd1 119.7(3) . 3_666 ?
C51 N6 Pd1 120.9(3) . 3_666 ?
C5 C6 C7 110.6(5) . . ?
C45 N5 C46 120.1(4) . . ?
C45 N5 Pd2 120.0(3) . . ?
C46 N5 Pd2 119.7(3) . . ?
C2 Si5 C1 111.6(2) . . ?
C2 Si5 C8 112.7(2) . . ?
C1 Si5 C8 108.7(2) . . ?
C2 Si5 C13 109.8(2) . . ?
C1 Si5 C13 109.0(2) . . ?
C8 Si5 C13 104.8(2) . . ?
C6 C5 C4 111.5(5) . . ?
C9 C10 C11 119.5(5) . . ?
N1 C11 C10 121.4(5) . . ?
N1 C12 C8 123.7(4) . . ?
C14 C13 C17 117.1(4) . . ?
C14 C13 Si5 123.2(4) . . ?
C17 C13 Si5 119.7(3) . . ?
C13 C14 C15 120.7(5) . . ?
C16 C15 C14 118.8(5) . . ?
N2 C16 C15 121.6(4) . . ?
N2 C17 C13 123.8(4) . . ?
C24 C19 C20 110.9(5) . . ?
C24 C19 Si1 111.8(4) . . ?
C20 C19 Si1 112.2(4) . . ?
F3 P1 F6 93.0(3) . . ?
F3 P1 F2 92.1(4) . . ?
F6 P1 F2 92.0(5) . . ?
F3 P1 F4 94.8(3) . . ?
F6 P1 F4 91.0(3) . . ?
F2 P1 F4 172.4(4) . . ?
F3 P1 F5 93.8(3) . . ?
F6 P1 F5 173.2(3) . . ?
F2 P1 F5 87.7(4) . . ?
F4 P1 F5 88.5(4) . . ?
F3 P1 F1 176.4(4) . . ?
F6 P1 F1 84.5(3) . . ?
F2 P1 F1 85.4(3) . . ?
F4 P1 F1 87.9(3) . . ?
F5 P1 F1 88.7(3) . . ?
O4 S1 C69 110.7(4) . . ?
O4 S1 C71 106.0(4) . . ?
C69 S1 C71 98.6(5) . . ?
N4 Pd1 N1 177.57(14) 3_666 . ?
N4 Pd1 N8 86.28(15) 3_666 . ?
N1 Pd1 N8 94.88(15) . . ?
N4 Pd1 N6 90.25(15) 3_666 3_666 ?
N1 Pd1 N6 88.58(15) . 3_666 ?
N8 Pd1 N6 176.51(16) . 3_666 ?
C18 Si1 C30 109.6(2) . . ?
C18 Si1 C19 113.7(2) . . ?
C30 Si1 C19 108.9(2) . . ?
C18 Si1 C25 110.2(2) . . ?
C30 Si1 C25 105.4(2) . . ?
C19 Si1 C25 108.7(2) . . ?
C12 N1 C11 118.8(4) . . ?
C12 N1 Pd1 118.2(3) . . ?
C11 N1 Pd1 122.9(3) . . ?
C21 C20 C19 111.6(5) . . ?
C29 C25 C26 116.3(4) . . ?
C29 C25 Si1 121.6(4) . . ?
C26 C25 Si1 122.0(4) . . ?
C19 C24 C23 110.9(5) . . ?
C22 C23 C24 110.8(7) . . ?
C23 C22 C21 109.9(6) . . ?
C20 C21 C22 112.5(5) . . ?
C27 C26 C25 120.9(4) . . ?
C26 C27 C28 119.6(5) . . ?
N3 C29 C25 122.3(4) . . ?
N3 C28 C27 120.0(4) . . ?
F20 P2 F16 100.8(8) . . ?
F20 P2 F17 87.7(6) . . ?
F16 P2 F17 170.7(8) . . ?
F20 P2 F15 104.3(9) . . ?
F16 P2 F15 93.7(4) . . ?
F17 P2 F15 87.7(4) . . ?
F20 P2 F19 95.2(7) . . ?
F16 P2 F19 88.2(5) . . ?
F17 P2 F19 87.4(4) . . ?
F15 P2 F19 159.6(7) . . ?
F20 P2 F18 169.1(7) . . ?
F16 P2 F18 86.1(6) . . ?
F17 P2 F18 84.9(5) . . ?
F15 P2 F18 83.5(5) . . ?
F19 P2 F18 76.4(6) . . ?
C52 Si2 C53 111.2(3) . . ?
C52 Si2 C59 108.2(2) . . ?
C53 Si2 C59 109.9(2) . . ?
C52 Si2 C64 107.9(2) . . ?
C53 Si2 C64 112.0(2) . . ?
C59 Si2 C64 107.5(2) . . ?
O21 S2 C037 107.6(3) . . ?
O21 S2 C70 104.5(4) . . ?
C037 S2 C70 92.1(5) . . ?
N2 Pd2 N5 177.59(14) . . ?
N2 Pd2 N3 90.27(15) . . ?
N5 Pd2 N3 87.67(15) . . ?
N2 Pd2 N7 91.10(15) . . ?
N5 Pd2 N7 90.91(15) . . ?
N3 Pd2 N7 177.58(15) . . ?
C7 C2 C3 109.9(4) . . ?
C7 C2 Si5 111.2(3) . . ?
C3 C2 Si5 110.4(3) . . ?
C17 N2 C16 118.0(4) . . ?
C17 N2 Pd2 119.9(3) . . ?
C16 N2 Pd2 122.1(3) . . ?
C34 C30 C31 115.7(5) . . ?
C34 C30 Si1 122.8(4) . . ?
C31 C30 Si1 121.5(4) . . ?
N4 C34 C30 124.2(4) . . ?
N4 C33 C32 122.1(5) . . ?
C31 C32 C33 119.4(5) . . ?
C32 C31 C30 120.2(5) . . ?
C41 C36 C37 111.3(4) . . ?
C41 C36 Si4 113.1(3) . . ?
C37 C36 Si4 113.2(3) . . ?
C38 C37 C36 111.3(4) . . ?
C37 C38 C39 110.7(4) . . ?
C40 C39 C38 109.8(5) . . ?
F9 P3 F12 91.1(4) . . ?
F9 P3 F11 91.4(3) . . ?
F12 P3 F11 172.1(4) . . ?
F9 P3 H10 94.5(5) . . ?
F12 P3 H10 97.3(5) . . ?
F11 P3 H10 89.9(5) . . ?
F9 P3 H8 101.7(5) . . ?
F12 P3 H8 81.7(4) . . ?
F11 P3 H8 90.5(4) . . ?
H10 P3 H8 163.8(5) . . ?
F9 P3 F7 176.3(5) . . ?
F12 P3 F7 90.8(4) . . ?
F11 P3 F7 87.1(3) . . ?
H10 P3 F7 82.1(5) . . ?
H8 P3 F7 81.8(4) . . ?
C4 C3 C2 111.4(5) . . ?
C29 N3 C28 120.7(4) . . ?
C29 N3 Pd2 120.0(3) . . ?
C28 N3 Pd2 119.3(3) . . ?
C39 C40 C41 111.9(5) . . ?
C36 C41 C40 111.0(4) . . ?
C43 C42 C46 115.2(5) . . ?
C43 C42 Si4 123.4(4) . . ?
C46 C42 Si4 121.4(3) . . ?
C44 C43 C42 121.6(5) . . ?
C43 C44 C45 118.8(5) . . ?
N5 C45 C44 121.4(5) . . ?
N5 C46 C42 122.8(4) . . ?
C51 C47 C48 116.1(4) . . ?
C51 C47 Si4 121.2(4) . . ?
C48 C47 Si4 122.6(4) . . ?
C49 C48 C47 121.0(5) . . ?
C50 C49 C48 118.9(5) . . ?
N6 C50 C49 121.5(5) . . ?
N6 C51 C47 123.1(4) . . ?
C58 C53 C54 109.8(4) . . ?
C58 C53 Si2 111.2(3) . . ?
C54 C53 Si2 111.5(3) . . ?
C55 C54 C53 111.7(4) . . ?
C54 C55 C56 111.1(5) . . ?
C57 C56 C55 110.9(5) . . ?
C56 C57 C58 113.0(5) . . ?
C57 C58 C53 111.9(5) . . ?
C60 C59 C63 116.9(4) . . ?
C60 C59 Si2 123.2(3) . . ?
C63 C59 Si2 119.9(3) . . ?
C61 C60 C59 120.6(4) . . ?
C60 C61 C62 119.4(4) . . ?
N7 C62 C61 120.7(4) . . ?
N7 C63 C59 122.7(4) . . ?
C68 C64 C65 116.0(4) . . ?
C68 C64 Si2 120.0(3) . . ?
C65 C64 Si2 123.9(4) . . ?
C66 C65 C64 120.0(5) . . ?
C65 C66 C67 120.1(5) . . ?
N8 C67 C66 120.3(5) . . ?
N8 C68 C64 123.7(4) . . ?

_refine_diff_density_max         1.604
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.115




















_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: H2O, ethyl acetate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PdL4ClO4_exchange_sq
_database_code_depnum_ccdc_archive 'CCDC 1966352'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2019-11-18 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          539
_chemical_formula_moiety         ?
_chemical_formula_sum            'C140 H188 Cl8 N16 O34 Pd4 S2 Si8'
_chemical_formula_weight         3637.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0816 0.0698 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1235 0.1218 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0218 0.9968 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.335(4)
_cell_length_b                   19.458(4)
_cell_length_c                   20.980(4)
_cell_angle_alpha                105.10(3)
_cell_angle_beta                 108.18(3)
_cell_angle_gamma                107.22(3)
_cell_volume                     6257(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    42483
_cell_measurement_theta_min      0.203
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.965
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.447
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            49077
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.253
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             24835
_reflns_number_gt                18174
_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 (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         24835
_refine_ls_number_parameters     959
_refine_ls_number_restraints     952
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.1030
_refine_ls_wR_factor_ref         0.3446
_refine_ls_wR_factor_gt          0.3269
_refine_ls_goodness_of_fit_ref   1.395
_refine_ls_restrained_S_all      1.424
_refine_ls_shift/su_max          0.004
_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 0.73232(2) 0.36619(2) 0.64827(2) 0.08224(17) Uani 1 1 d . U . . .
S1 S 0.1567(5) 0.8044(4) 0.3092(4) 0.304(3) Uani 1 1 d D U . . .
Pd3 Pd 0.23514(2) 0.20652(2) 0.23250(2) 0.08043(17) Uani 1 1 d . U . . .
Cl1 Cl 0.0712(3) 0.4140(4) -0.1218(2) 0.249(2) Uani 1 1 d . U . . .
Cl3 Cl 0.65018(9) 0.54812(9) 0.64092(8) 0.0959(4) Uani 1 1 d . U . . .
Cl5 Cl 1.2464(3) 0.7913(4) 0.7687(3) 0.304(4) Uani 1 1 d D U . . .
Si1 Si 0.92001(8) 0.64061(9) 0.62065(9) 0.0873(4) Uani 1 1 d . U . . .
Si2 Si 0.37168(9) 0.26742(9) 0.54094(8) 0.0884(4) Uani 1 1 d . U . . .
Cl2 Cl 0.0928(3) -0.0363(2) 0.0680(3) 0.237(2) Uani 1 1 d . U . . .
Si3 Si 0.59830(8) 0.35012(8) 0.35330(7) 0.0794(3) Uani 1 1 d . U . . .
Si4 Si 0.31766(11) 0.44550(12) 0.11591(8) 0.0970(4) Uani 1 1 d . U . . .
O1 O 0.6389(4) 0.4844(3) 0.5883(4) 0.1457(19) Uani 1 1 d . U . . .
O2 O 0.6493(4) 0.6096(3) 0.6222(4) 0.1428(19) Uani 1 1 d . U . . .
O3 O 0.5944(3) 0.5294(3) 0.6732(2) 0.1189(14) Uani 1 1 d . U . . .
O4 O 0.7354(3) 0.5751(3) 0.6952(3) 0.1321(17) Uani 1 1 d . U . . .
O6 O 0.1397(12) 0.4927(13) -0.0881(10) 0.372(10) Uani 1 1 d . U . . .
O11 O 1.1860(9) 0.7302(8) 0.7751(11) 0.375(8) Uani 1 1 d D U . . .
O12 O 0.0917(8) 0.3690(10) -0.0893(8) 0.322(7) Uani 1 1 d . U . . .
O13 O 0.1351(5) 0.0369(4) 0.1195(4) 0.185(3) Uani 1 1 d D U . . .
O14 O -0.0048(8) 0.3986(11) -0.1601(8) 0.310(6) Uani 1 1 d . U . . .
O15 O 1.2190(10) 0.8521(7) 0.7882(11) 0.396(11) Uani 1 1 d D U . . .
O17 O 1.3317(4) 0.8028(10) 0.7915(7) 0.376(11) Uani 1 1 d D U . . .
N1 N 0.8462(3) 0.4436(3) 0.6666(2) 0.0863(10) Uani 1 1 d . U . . .
N2 N 0.8737(2) 0.7914(3) 0.7643(2) 0.0904(11) Uani 1 1 d . U . . .
N3 N 0.6177(3) 0.2891(3) 0.6277(3) 0.0908(11) Uani 1 1 d . U . . .
N4 N 0.2531(3) 0.1686(2) 0.3163(2) 0.0862(10) Uani 1 1 d . U . . .
N5 N 0.7073(3) 0.3176(3) 0.5416(2) 0.0853(10) Uani 1 1 d . U . . .
N6 N 0.3450(2) 0.2061(3) 0.2320(2) 0.0848(10) Uani 1 1 d . U . . .
N7 N 0.2158(3) 0.2438(3) 0.1484(2) 0.0903(11) Uani 1 1 d . U . . .
O7 O 0.1164(12) -0.0883(8) 0.1009(13) 0.390(10) Uani 1 1 d D U . . .
N8 N 0.2440(3) 0.5873(3) 0.2445(2) 0.0916(11) Uani 1 1 d . U . . .
O8 O 0.0741(11) 0.3940(12) -0.1915(9) 0.322(6) Uani 1 1 d . U . . .
C1 C 0.8136(3) 0.6066(3) 0.5474(3) 0.0955(14) Uani 1 1 d . U . . .
H1A H 0.771454 0.595176 0.566986 0.143 Uiso 1 1 calc R U . . .
H1B H 0.802105 0.559261 0.507817 0.143 Uiso 1 1 calc R U . . .
H1C H 0.811164 0.647501 0.528755 0.143 Uiso 1 1 calc R U . . .
C2 C 1.0036(4) 0.6695(4) 0.5868(4) 0.1007(15) Uani 1 1 d . U . . .
H2 H 1.059932 0.694284 0.629226 0.121 Uiso 1 1 calc R U . . .
C3 C 0.9942(6) 0.7288(5) 0.5541(6) 0.137(2) Uani 1 1 d . U . . .
H3A H 1.002639 0.776591 0.592399 0.165 Uiso 1 1 calc R U . . .
H3AB H 0.936213 0.707332 0.515740 0.165 Uiso 1 1 calc R U . . .
C4 C 1.0578(6) 0.7506(6) 0.5210(6) 0.149(3) Uani 1 1 d . U . . .
H4A H 1.046394 0.786139 0.496894 0.179 Uiso 1 1 calc R U . . .
H4AB H 1.115605 0.778576 0.560407 0.179 Uiso 1 1 calc R U . . .
C5 C 1.0522(6) 0.6787(6) 0.4660(6) 0.137(2) Uani 1 1 d . U . . .
H5A H 0.996382 0.653419 0.423936 0.164 Uiso 1 1 calc R U . . .
H5AB H 1.095905 0.694000 0.447974 0.164 Uiso 1 1 calc R U . . .
C6 C 1.0644(6) 0.6235(5) 0.5002(5) 0.133(2) Uani 1 1 d . U . . .
H6A H 1.121746 0.648088 0.540249 0.160 Uiso 1 1 calc R U . . .
H6AB H 1.060140 0.576556 0.463794 0.160 Uiso 1 1 calc R U . . .
C7 C 1.0004(5) 0.5987(4) 0.5304(5) 0.1167(19) Uani 1 1 d . U . . .
H7A H 1.011783 0.562403 0.553495 0.140 Uiso 1 1 calc R U . . .
H7AB H 0.943216 0.570660 0.490023 0.140 Uiso 1 1 calc R U . . .
C8 C 0.9247(3) 0.5599(3) 0.6540(3) 0.0870(12) Uani 1 1 d . U . . .
C9 C 0.9974(3) 0.5559(4) 0.6928(3) 0.1017(16) Uani 1 1 d . U . . .
H9 H 1.050325 0.595358 0.704588 0.122 Uiso 1 1 calc R U . . .
O9 O 0.1844(5) 0.7447(5) 0.3199(4) 0.185(3) Uani 1 1 d . U . . .
C10 C 0.9938(4) 0.4939(5) 0.7152(4) 0.1138(18) Uani 1 1 d . U . . .
H10 H 1.044452 0.489821 0.739961 0.137 Uiso 1 1 calc R U . . .
C11 C 0.9191(4) 0.4398(4) 0.7020(4) 0.1033(16) Uani 1 1 d . U . . .
H11 H 0.917920 0.398185 0.717928 0.124 Uiso 1 1 calc R U . . .
C12 C 0.8498(3) 0.5031(3) 0.6425(3) 0.0859(12) Uani 1 1 d . U . . .
H12 H 0.798508 0.505520 0.616691 0.103 Uiso 1 1 calc R U . . .
C13 C 0.9366(3) 0.7265(3) 0.6993(3) 0.0936(13) Uani 1 1 d . U . . .
C14 C 1.0145(4) 0.7857(5) 0.7480(5) 0.137(3) Uani 1 1 d . U . . .
H14 H 1.063885 0.784280 0.743265 0.165 Uiso 1 1 calc R U . . .
C15 C 1.0206(4) 0.8462(5) 0.8029(5) 0.154(3) Uani 1 1 d . U . . .
H15 H 1.074180 0.886278 0.837072 0.184 Uiso 1 1 calc R U . . .
C16 C 0.9508(4) 0.8488(5) 0.8082(4) 0.129(3) Uani 1 1 d . U . . .
H16 H 0.955698 0.893061 0.844583 0.155 Uiso 1 1 calc R U . . .
O16 O 0.0736(14) -0.0603(12) 0.0021(8) 0.458(12) Uani 1 1 d D U . . .
C17 C 0.8680(3) 0.7326(3) 0.7103(3) 0.0902(13) Uani 1 1 d . U . . .
H17 H 0.813679 0.692693 0.677633 0.108 Uiso 1 1 calc R U . . .
C18 C 0.4060(4) 0.3678(3) 0.5452(3) 0.1055(17) Uani 1 1 d . U . . .
H18A H 0.436920 0.373506 0.514907 0.158 Uiso 1 1 calc R U . . .
H18B H 0.442827 0.404234 0.595696 0.158 Uiso 1 1 calc R U . . .
H18C H 0.356684 0.379216 0.527178 0.158 Uiso 1 1 calc R U . . .
O18 O 1.2046(12) 0.7513(15) 0.6910(5) 0.492(13) Uani 1 1 d D U . . .
C19 C 0.3074(5) 0.2467(5) 0.5935(4) 0.1168(18) Uani 1 1 d . U . . .
H19 H 0.297216 0.192062 0.589780 0.140 Uiso 1 1 calc R U . . .
C20 C 0.3623(9) 0.3007(8) 0.6782(6) 0.184(4) Uani 1 1 d . U . . .
H20A H 0.415242 0.293669 0.695905 0.221 Uiso 1 1 calc R U . . .
H20B H 0.376913 0.356301 0.685641 0.221 Uiso 1 1 calc R U . . .
C21 C 0.3117(13) 0.2783(11) 0.7204(8) 0.233(5) Uani 1 1 d . U . . .
H21A H 0.344055 0.312906 0.772695 0.280 Uiso 1 1 calc R U . . .
H21B H 0.300308 0.223808 0.715694 0.280 Uiso 1 1 calc R U . . .
O21 O 0.0166(11) -0.0387(12) 0.0809(12) 0.425(11) Uani 1 1 d D U . . .
C22 C 0.2252(13) 0.2868(13) 0.6886(10) 0.255(6) Uani 1 1 d . U . . .
H22A H 0.237382 0.340696 0.690810 0.306 Uiso 1 1 calc R U . . .
H22B H 0.194769 0.278031 0.719312 0.306 Uiso 1 1 calc R U . . .
C23 C 0.1629(10) 0.2229(10) 0.6016(9) 0.205(4) Uani 1 1 d . U . . .
H23A H 0.148553 0.168205 0.597410 0.245 Uiso 1 1 calc R U . . .
H23B H 0.110292 0.230030 0.581828 0.245 Uiso 1 1 calc R U . . .
C24 C 0.2217(6) 0.2462(8) 0.5616(7) 0.161(3) Uani 1 1 d . U . . .
H24A H 0.192416 0.209212 0.510042 0.194 Uiso 1 1 calc R U . . .
H24B H 0.228752 0.298851 0.562312 0.194 Uiso 1 1 calc R U . . .
C25 C 0.4673(4) 0.2483(3) 0.5802(3) 0.0940(13) Uani 1 1 d . U . . .
C26 C 0.4615(5) 0.1812(4) 0.5948(5) 0.137(3) Uani 1 1 d . U . . .
H26 H 0.408149 0.144158 0.585393 0.164 Uiso 1 1 calc R U . . .
C27 C 0.5331(5) 0.1688(5) 0.6231(6) 0.143(3) Uani 1 1 d . U . . .
H27 H 0.528529 0.121413 0.629592 0.171 Uiso 1 1 calc R U . . .
C28 C 0.6093(5) 0.2239(4) 0.6414(5) 0.128(2) Uani 1 1 d . U . . .
H28 H 0.658386 0.216673 0.664525 0.153 Uiso 1 1 calc R U . . .
C29 C 0.5476(3) 0.2998(3) 0.5984(3) 0.0837(12) Uani 1 1 d . U . . .
H29 H 0.553914 0.346304 0.589697 0.100 Uiso 1 1 calc R U . . .
C30 C 0.3090(3) 0.1959(3) 0.4430(3) 0.0905(13) Uani 1 1 d . U . . .
C31 C 0.2641(6) 0.1178(4) 0.4272(4) 0.134(3) Uani 1 1 d . U . . .
H31 H 0.265061 0.099642 0.465177 0.160 Uiso 1 1 calc R U . . .
C32 C 0.2179(7) 0.0668(4) 0.3549(5) 0.157(4) Uani 1 1 d . U . . .
H32 H 0.189074 0.012701 0.342999 0.188 Uiso 1 1 calc R U . . .
C33 C 0.2138(6) 0.0937(4) 0.3013(4) 0.129(2) Uani 1 1 d . U . . .
H33 H 0.181980 0.058122 0.251939 0.155 Uiso 1 1 calc R U . . .
C34 C 0.2978(3) 0.2167(3) 0.3850(3) 0.0833(12) Uani 1 1 d . U . . .
H34 H 0.324557 0.270532 0.394751 0.100 Uiso 1 1 calc R U . . .
C35 C 0.5764(3) 0.4297(3) 0.4029(3) 0.0968(14) Uani 1 1 d . U . . .
H35A H 0.545717 0.411398 0.430204 0.145 Uiso 1 1 calc R U . . .
H35B H 0.542277 0.445254 0.368021 0.145 Uiso 1 1 calc R U . . .
H35C H 0.629690 0.474646 0.436777 0.145 Uiso 1 1 calc R U . . .
C36 C 0.6675(4) 0.3812(4) 0.3058(3) 0.1002(15) Uani 1 1 d . U . . .
H36 H 0.672107 0.333041 0.279171 0.120 Uiso 1 1 calc R U . . .
C37 C 0.7552(4) 0.4386(5) 0.3564(4) 0.123(2) Uani 1 1 d . U . . .
H37A H 0.781386 0.416253 0.389719 0.148 Uiso 1 1 calc R U . . .
H37B H 0.753774 0.486391 0.386336 0.148 Uiso 1 1 calc R U . . .
C38 C 0.8081(6) 0.4600(7) 0.3171(6) 0.156(3) Uani 1 1 d . U . . .
H38A H 0.817977 0.414548 0.293833 0.187 Uiso 1 1 calc R U . . .
H38B H 0.863395 0.503017 0.352168 0.187 Uiso 1 1 calc R U . . .
C39 C 0.7619(9) 0.4868(9) 0.2569(8) 0.202(5) Uani 1 1 d . U . . .
H39A H 0.757615 0.535580 0.280831 0.242 Uiso 1 1 calc R U . . .
H39B H 0.795712 0.497837 0.229122 0.242 Uiso 1 1 calc R U . . .
C40 C 0.6772(8) 0.4265(9) 0.2065(7) 0.195(4) Uani 1 1 d . U . . .
H40A H 0.681554 0.379061 0.179270 0.234 Uiso 1 1 calc R U . . .
H40B H 0.649015 0.445561 0.170949 0.234 Uiso 1 1 calc R U . . .
C41 C 0.6244(6) 0.4060(8) 0.2492(6) 0.164(3) Uani 1 1 d . U . . .
H41A H 0.615629 0.452176 0.272618 0.196 Uiso 1 1 calc R U . . .
H41B H 0.568547 0.363369 0.215083 0.196 Uiso 1 1 calc R U . . .
C42 C 0.6519(3) 0.3117(3) 0.4199(3) 0.0790(10) Uani 1 1 d . U . . .
C43 C 0.6701(3) 0.3430(3) 0.4922(3) 0.0784(11) Uani 1 1 d . U . . .
H43 H 0.655633 0.385271 0.508524 0.094 Uiso 1 1 calc R U . . .
C44 C 0.7279(3) 0.2582(3) 0.5192(3) 0.0920(13) Uani 1 1 d . U . . .
H44 H 0.753741 0.239234 0.553314 0.110 Uiso 1 1 calc R U . . .
C45 C 0.7123(4) 0.2239(4) 0.4471(4) 0.1049(16) Uani 1 1 d . U . . .
H45 H 0.726311 0.181192 0.431391 0.126 Uiso 1 1 calc R U . . .
C46 C 0.6760(4) 0.2526(4) 0.3981(3) 0.0997(15) Uani 1 1 d . U . . .
H46 H 0.667559 0.231233 0.348820 0.120 Uiso 1 1 calc R U . . .
C47 C 0.4965(3) 0.2668(3) 0.2842(3) 0.0868(12) Uani 1 1 d . U . . .
C48 C 0.4935(4) 0.2038(4) 0.2305(4) 0.117(2) Uani 1 1 d . U . . .
H48 H 0.544084 0.203340 0.227676 0.141 Uiso 1 1 calc R U . . .
C49 C 0.4165(5) 0.1421(5) 0.1814(4) 0.141(3) Uani 1 1 d . U . . .
H49 H 0.414300 0.098974 0.145610 0.169 Uiso 1 1 calc R U . . .
C50 C 0.3447(4) 0.1444(4) 0.1852(4) 0.118(2) Uani 1 1 d . U . . .
H50 H 0.292699 0.100827 0.153661 0.141 Uiso 1 1 calc R U . . .
C51 C 0.4190(3) 0.2648(3) 0.2804(3) 0.0803(11) Uani 1 1 d . U . . .
H51 H 0.418380 0.307656 0.314172 0.096 Uiso 1 1 calc R U . . .
C52 C 0.4279(4) 0.4795(5) 0.1836(4) 0.113(2) Uani 1 1 d . U . . .
H52A H 0.428092 0.480147 0.230489 0.170 Uiso 1 1 calc R U . . .
H52B H 0.461332 0.532282 0.189401 0.170 Uiso 1 1 calc R U . . .
H52C H 0.452265 0.443985 0.166436 0.170 Uiso 1 1 calc R U . . .
C53 C 0.3127(5) 0.4431(5) 0.0251(4) 0.124(2) Uani 1 1 d . U . . .
H53 H 0.252235 0.427171 -0.006883 0.149 Uiso 1 1 calc R U . . .
C54 C 0.3615(6) 0.5247(7) 0.0290(5) 0.152(3) Uani 1 1 d . U . . .
H54A H 0.421031 0.545871 0.064445 0.183 Uiso 1 1 calc R U . . .
H54B H 0.336633 0.560670 0.045515 0.183 Uiso 1 1 calc R U . . .
C55 C 0.3569(9) 0.5180(9) -0.0498(6) 0.186(4) Uani 1 1 d . U . . .
H55A H 0.299026 0.507797 -0.081979 0.223 Uiso 1 1 calc R U . . .
H55B H 0.395496 0.568568 -0.045597 0.223 Uiso 1 1 calc R U . . .
C56 C 0.3788(10) 0.4578(11) -0.0824(7) 0.203(5) Uani 1 1 d . U . . .
H56A H 0.440343 0.474950 -0.056725 0.243 Uiso 1 1 calc R U . . .
H56B H 0.365952 0.451895 -0.133489 0.243 Uiso 1 1 calc R U . . .
C57 C 0.3362(10) 0.3800(10) -0.0823(6) 0.199(4) Uani 1 1 d . U . . .
H57A H 0.363087 0.345977 -0.098731 0.238 Uiso 1 1 calc R U . . .
H57B H 0.276712 0.356509 -0.118434 0.238 Uiso 1 1 calc R U . . .
C58 C 0.3377(8) 0.3800(8) -0.0096(5) 0.164(3) Uani 1 1 d . U . . .
H58A H 0.394957 0.389470 0.023371 0.197 Uiso 1 1 calc R U . . .
H58B H 0.298168 0.328309 -0.016784 0.197 Uiso 1 1 calc R U . . .
C59 C 0.2500(4) 0.3437(4) 0.1036(3) 0.0982(14) Uani 1 1 d . U . . .
C60 C 0.1797(5) 0.2924(5) 0.0375(3) 0.123(2) Uani 1 1 d . U . . .
H60 H 0.165570 0.309318 -0.001460 0.148 Uiso 1 1 calc R U . . .
C61 C 0.1331(5) 0.2219(5) 0.0286(4) 0.138(3) Uani 1 1 d . U . . .
H61 H 0.086614 0.187771 -0.016774 0.165 Uiso 1 1 calc R U . . .
C62 C 0.1520(5) 0.1977(5) 0.0849(4) 0.124(2) Uani 1 1 d . U . . .
H62 H 0.118235 0.146467 0.077964 0.149 Uiso 1 1 calc R U . . .
C63 C 0.2637(3) 0.3145(3) 0.1575(3) 0.0879(12) Uani 1 1 d . U . . .
H63 H 0.309979 0.346888 0.203392 0.106 Uiso 1 1 calc R U . . .
C64 C 0.2680(4) 0.5110(4) 0.1483(3) 0.0953(14) Uani 1 1 d . U . . .
C65 C 0.2076(5) 0.5248(6) 0.1007(4) 0.128(2) Uani 1 1 d . U . . .
H65 H 0.193838 0.503008 0.050175 0.154 Uiso 1 1 calc R U . . .
C66 C 0.1675(5) 0.5673(6) 0.1223(4) 0.137(3) Uani 1 1 d . U . . .
H66 H 0.125019 0.573657 0.087689 0.165 Uiso 1 1 calc R U . . .
C67 C 0.1897(5) 0.6023(5) 0.1975(4) 0.118(2) Uani 1 1 d . U . . .
H67 H 0.165774 0.636368 0.214341 0.141 Uiso 1 1 calc R U . . .
C68 C 0.2826(3) 0.5446(4) 0.2216(3) 0.0920(14) Uani 1 1 d . U . . .
H68 H 0.322464 0.536323 0.256947 0.110 Uiso 1 1 calc R U . . .
C71 C 0.143(2) 0.8037(18) 0.2193(12) 0.448(14) Uani 1 1 d D U . . .
H71A H 0.123939 0.844369 0.212126 0.672 Uiso 1 1 calc R U . . .
H71B H 0.196445 0.813760 0.215263 0.672 Uiso 1 1 calc R U . . .
H71C H 0.100488 0.752586 0.182165 0.672 Uiso 1 1 calc R U . . .
C70 C 0.0852(16) 0.8164(18) 0.3525(15) 0.389(11) Uani 1 1 d D U . . .
H70A H 0.068064 0.857454 0.343897 0.584 Uiso 1 1 calc R U . . .
H70B H 0.035311 0.767087 0.331628 0.584 Uiso 1 1 calc R U . . .
H70C H 0.114451 0.830892 0.405042 0.584 Uiso 1 1 calc R U . . .


_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 N3 2.021(5) . ?
Pd1 N5 2.027(5) . ?
Pd1 N1 2.028(5) . ?
Pd1 N8 2.041(5) 2_666 ?
S1 O9 1.440(8) . ?
S1 C71 1.818(16) . ?
S1 C70 1.847(16) . ?
Pd3 N6 2.019(4) . ?
Pd3 N2 2.029(4) 2_666 ?
Pd3 N7 2.047(5) . ?
Pd3 N4 2.050(4) . ?
Cl1 O14 1.267(11) . ?
Cl1 O12 1.310(12) . ?
Cl1 O8 1.434(16) . ?
Cl1 O6 1.47(2) . ?
Cl3 O1 1.338(5) . ?
Cl3 O2 1.357(5) . ?
Cl3 O3 1.406(4) . ?
Cl3 O4 1.451(5) . ?
Cl5 O17 1.414(5) . ?
Cl5 O15 1.429(5) . ?
Cl5 O18 1.434(5) . ?
Cl5 O11 1.433(5) . ?
Si1 C1 1.854(6) . ?
Si1 C2 1.884(6) . ?
Si1 C13 1.885(6) . ?
Si1 C8 1.892(6) . ?
Si2 C18 1.834(6) . ?
Si2 C19 1.879(7) . ?
Si2 C25 1.881(6) . ?
Si2 C30 1.889(6) . ?
Cl2 O16 1.233(15) . ?
Cl2 O13 1.348(7) . ?
Cl2 O7 1.457(16) . ?
Cl2 O21 1.493(17) . ?
Si3 C35 1.853(6) . ?
Si3 C47 1.873(5) . ?
Si3 C42 1.897(5) . ?
Si3 C36 1.902(6) . ?
Si4 C52 1.862(6) . ?
Si4 C53 1.867(6) . ?
Si4 C64 1.880(6) . ?
Si4 C59 1.899(7) . ?
O14 O8 1.78(2) . ?
N1 C11 1.346(7) . ?
N1 C12 1.371(7) . ?
N2 C17 1.336(7) . ?
N2 C16 1.345(8) . ?
N3 C29 1.343(7) . ?
N3 C28 1.349(8) . ?
N4 C34 1.315(7) . ?
N4 C33 1.319(8) . ?
N5 C44 1.337(7) . ?
N5 C43 1.347(6) . ?
N6 C50 1.336(7) . ?
N6 C51 1.339(7) . ?
N7 C62 1.316(8) . ?
N7 C63 1.321(7) . ?
N8 C67 1.325(7) . ?
N8 C68 1.333(8) . ?
C2 C3 1.511(10) . ?
C2 C7 1.536(9) . ?
C3 C4 1.547(10) . ?
C4 C5 1.516(13) . ?
C5 C6 1.472(12) . ?
C6 C7 1.517(9) . ?
C8 C9 1.363(8) . ?
C8 C12 1.386(7) . ?
C9 C10 1.396(10) . ?
C10 C11 1.349(10) . ?
C13 C14 1.383(9) . ?
C13 C17 1.381(7) . ?
C14 C15 1.363(11) . ?
C15 C16 1.333(10) . ?
C19 C24 1.499(12) . ?
C19 C20 1.600(14) . ?
C20 C21 1.519(17) . ?
C21 C22 1.59(2) . ?
C22 C23 1.69(2) . ?
C23 C24 1.596(14) . ?
C25 C29 1.376(8) . ?
C25 C26 1.398(8) . ?
C26 C27 1.383(11) . ?
C27 C28 1.347(10) . ?
C30 C34 1.355(8) . ?
C30 C31 1.387(9) . ?
C31 C32 1.385(11) . ?
C32 C33 1.349(11) . ?
C36 C41 1.485(10) . ?
C36 C37 1.488(9) . ?
C37 C38 1.494(10) . ?
C38 C39 1.588(16) . ?
C39 C40 1.468(18) . ?
C40 C41 1.549(14) . ?
C42 C43 1.366(7) . ?
C42 C46 1.370(8) . ?
C44 C45 1.380(9) . ?
C45 C46 1.380(8) . ?
C47 C51 1.385(7) . ?
C47 C48 1.407(8) . ?
C48 C49 1.392(10) . ?
C49 C50 1.356(9) . ?
C53 C58 1.523(13) . ?
C53 C54 1.541(13) . ?
C54 C55 1.597(11) . ?
C55 C56 1.426(19) . ?
C56 C57 1.484(19) . ?
C57 C58 1.518(12) . ?
C59 C63 1.381(8) . ?
C59 C60 1.407(8) . ?
C60 C61 1.312(11) . ?
C61 C62 1.366(11) . ?
C64 C65 1.387(8) . ?
C64 C68 1.406(8) . ?
C65 C66 1.342(11) . ?
C66 C67 1.412(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 N5 89.35(19) . . ?
N3 Pd1 N1 178.64(16) . . ?
N5 Pd1 N1 89.53(18) . . ?
N3 Pd1 N8 89.6(2) . 2_666 ?
N5 Pd1 N8 178.68(18) . 2_666 ?
N1 Pd1 N8 91.57(19) . 2_666 ?
O9 S1 C71 109.5(11) . . ?
O9 S1 C70 112.3(9) . . ?
C71 S1 C70 125.5(14) . . ?
N6 Pd3 N2 178.57(16) . 2_666 ?
N6 Pd3 N7 90.43(18) . . ?
N2 Pd3 N7 90.43(19) 2_666 . ?
N6 Pd3 N4 90.14(18) . . ?
N2 Pd3 N4 89.01(19) 2_666 . ?
N7 Pd3 N4 179.36(17) . . ?
O14 Cl1 O12 121.8(11) . . ?
O14 Cl1 O8 82.3(9) . . ?
O12 Cl1 O8 111.3(13) . . ?
O14 Cl1 O6 123.7(13) . . ?
O12 Cl1 O6 111.1(9) . . ?
O8 Cl1 O6 96.1(12) . . ?
O1 Cl3 O2 115.9(4) . . ?
O1 Cl3 O3 111.1(4) . . ?
O2 Cl3 O3 111.3(4) . . ?
O1 Cl3 O4 104.8(4) . . ?
O2 Cl3 O4 104.7(4) . . ?
O3 Cl3 O4 108.3(3) . . ?
O17 Cl5 O15 124.2(10) . . ?
O17 Cl5 O18 108.4(9) . . ?
O15 Cl5 O18 107.7(11) . . ?
O17 Cl5 O11 121.8(11) . . ?
O15 Cl5 O11 99.5(8) . . ?
O18 Cl5 O11 89.4(12) . . ?
C1 Si1 C2 110.8(3) . . ?
C1 Si1 C13 108.4(3) . . ?
C2 Si1 C13 110.2(3) . . ?
C1 Si1 C8 108.9(3) . . ?
C2 Si1 C8 110.7(3) . . ?
C13 Si1 C8 107.7(3) . . ?
C18 Si2 C19 114.2(4) . . ?
C18 Si2 C25 108.9(3) . . ?
C19 Si2 C25 107.0(3) . . ?
C18 Si2 C30 110.0(3) . . ?
C19 Si2 C30 108.9(3) . . ?
C25 Si2 C30 107.6(3) . . ?
O16 Cl2 O13 130.4(13) . . ?
O16 Cl2 O7 112.9(14) . . ?
O13 Cl2 O7 107.6(9) . . ?
O16 Cl2 O21 109.5(11) . . ?
O13 Cl2 O21 88.4(9) . . ?
O7 Cl2 O21 101.7(12) . . ?
C35 Si3 C47 109.5(2) . . ?
C35 Si3 C42 109.0(3) . . ?
C47 Si3 C42 106.8(2) . . ?
C35 Si3 C36 113.8(3) . . ?
C47 Si3 C36 109.0(3) . . ?
C42 Si3 C36 108.6(2) . . ?
C52 Si4 C53 111.7(3) . . ?
C52 Si4 C64 110.6(3) . . ?
C53 Si4 C64 108.9(3) . . ?
C52 Si4 C59 111.0(3) . . ?
C53 Si4 C59 108.1(3) . . ?
C64 Si4 C59 106.4(3) . . ?
Cl1 O14 O8 52.9(7) . . ?
C11 N1 C12 118.1(5) . . ?
C11 N1 Pd1 123.0(4) . . ?
C12 N1 Pd1 119.0(3) . . ?
C17 N2 C16 117.1(5) . . ?
C17 N2 Pd3 117.7(3) . 2_666 ?
C16 N2 Pd3 124.8(4) . 2_666 ?
C29 N3 C28 118.0(5) . . ?
C29 N3 Pd1 121.6(3) . . ?
C28 N3 Pd1 120.4(4) . . ?
C34 N4 C33 118.4(5) . . ?
C34 N4 Pd3 122.6(4) . . ?
C33 N4 Pd3 118.8(4) . . ?
C44 N5 C43 118.5(5) . . ?
C44 N5 Pd1 119.4(3) . . ?
C43 N5 Pd1 122.1(4) . . ?
C50 N6 C51 118.7(5) . . ?
C50 N6 Pd3 119.7(4) . . ?
C51 N6 Pd3 121.4(3) . . ?
C62 N7 C63 119.1(6) . . ?
C62 N7 Pd3 119.4(5) . . ?
C63 N7 Pd3 121.4(3) . . ?
C67 N8 C68 120.3(5) . . ?
C67 N8 Pd1 117.8(5) . 2_666 ?
C68 N8 Pd1 121.9(3) . 2_666 ?
Cl1 O8 O14 44.8(6) . . ?
C3 C2 C7 109.8(6) . . ?
C3 C2 Si1 110.1(4) . . ?
C7 C2 Si1 111.9(4) . . ?
C2 C3 C4 112.2(7) . . ?
C5 C4 C3 111.5(7) . . ?
C6 C5 C4 109.7(8) . . ?
C5 C6 C7 112.5(6) . . ?
C6 C7 C2 111.3(6) . . ?
C9 C8 C12 117.0(5) . . ?
C9 C8 Si1 124.5(4) . . ?
C12 C8 Si1 118.4(4) . . ?
C8 C9 C10 119.9(5) . . ?
C11 C10 C9 120.6(5) . . ?
C10 C11 N1 121.2(6) . . ?
N1 C12 C8 123.2(4) . . ?
C14 C13 C17 116.3(6) . . ?
C14 C13 Si1 124.2(5) . . ?
C17 C13 Si1 119.5(4) . . ?
C15 C14 C13 120.3(6) . . ?
C16 C15 C14 119.4(6) . . ?
C15 C16 N2 123.0(7) . . ?
N2 C17 C13 123.7(5) . . ?
C24 C19 C20 115.1(8) . . ?
C24 C19 Si2 114.2(5) . . ?
C20 C19 Si2 110.0(7) . . ?
C21 C20 C19 109.1(12) . . ?
C20 C21 C22 108.8(13) . . ?
C21 C22 C23 112.2(13) . . ?
C24 C23 C22 101.6(12) . . ?
C19 C24 C23 115.6(9) . . ?
C29 C25 C26 115.5(5) . . ?
C29 C25 Si2 122.7(4) . . ?
C26 C25 Si2 121.8(5) . . ?
C27 C26 C25 120.2(7) . . ?
C28 C27 C26 119.9(6) . . ?
C27 C28 N3 121.6(6) . . ?
N3 C29 C25 124.7(5) . . ?
C34 C30 C31 115.7(6) . . ?
C34 C30 Si2 124.1(4) . . ?
C31 C30 Si2 119.9(5) . . ?
C32 C31 C30 118.7(7) . . ?
C33 C32 C31 120.3(7) . . ?
N4 C33 C32 121.1(6) . . ?
N4 C34 C30 125.6(5) . . ?
C41 C36 C37 113.7(7) . . ?
C41 C36 Si3 110.0(5) . . ?
C37 C36 Si3 114.1(4) . . ?
C36 C37 C38 112.4(7) . . ?
C37 C38 C39 109.9(8) . . ?
C40 C39 C38 111.3(10) . . ?
C39 C40 C41 110.2(11) . . ?
C36 C41 C40 110.9(8) . . ?
C43 C42 C46 117.0(5) . . ?
C43 C42 Si3 121.4(4) . . ?
C46 C42 Si3 121.6(4) . . ?
N5 C43 C42 123.9(5) . . ?
N5 C44 C45 121.0(5) . . ?
C44 C45 C46 119.1(5) . . ?
C42 C46 C45 120.5(6) . . ?
C51 C47 C48 115.4(5) . . ?
C51 C47 Si3 122.4(4) . . ?
C48 C47 Si3 122.1(4) . . ?
C49 C48 C47 120.1(6) . . ?
C50 C49 C48 119.2(6) . . ?
N6 C50 C49 122.1(6) . . ?
N6 C51 C47 124.2(5) . . ?
C58 C53 C54 114.5(8) . . ?
C58 C53 Si4 110.8(5) . . ?
C54 C53 Si4 111.7(6) . . ?
C53 C54 C55 109.1(9) . . ?
C56 C55 C54 113.2(10) . . ?
C55 C56 C57 116.1(11) . . ?
C56 C57 C58 115.4(12) . . ?
C57 C58 C53 110.5(10) . . ?
C63 C59 C60 114.7(6) . . ?
C63 C59 Si4 123.9(4) . . ?
C60 C59 Si4 121.3(5) . . ?
C61 C60 C59 121.5(7) . . ?
C60 C61 C62 119.6(6) . . ?
N7 C62 C61 121.6(7) . . ?
N7 C63 C59 123.4(5) . . ?
C65 C64 C68 113.8(6) . . ?
C65 C64 Si4 122.4(5) . . ?
C68 C64 Si4 123.6(4) . . ?
C66 C65 C64 123.3(6) . . ?
C65 C66 C67 118.8(6) . . ?
N8 C67 C66 119.6(7) . . ?
N8 C68 C64 124.0(5) . . ?

_refine_diff_density_max         1.827
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.095




















_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: H2O, Ethyl acetate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BF4_direct_sq
_database_code_depnum_ccdc_archive 'CCDC 1966348'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2019-11-18 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          540
_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          SQUEEZE
_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





















_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Me2SO, Ethyl acetate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PdL4ClO4_direct_sq
_database_code_depnum_ccdc_archive 'CCDC 1966351'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2019-11-18 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          592
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H176 Cl8 N16 O32 Pd4 Si8'
_chemical_formula_weight         3480.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.1012 0.0906 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1778 0.2018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.7272 1.2511 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   33.458(7)
_cell_length_b                   17.790(4)
_cell_length_c                   35.572(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.68(3)
_cell_angle_gamma                90
_cell_volume                     20930(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    169(2)
_cell_measurement_reflns_used    259991
_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    1.105
_exptl_crystal_F_000             7168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    0.738
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      169(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            102557
_diffrn_reflns_av_unetI/netI     0.1305
_diffrn_reflns_av_R_equivalents  0.1598
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.444
_diffrn_reflns_theta_max         26.149
_diffrn_reflns_theta_full        26.149
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             29112
_reflns_number_gt                8716
_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          SQUEEZE
_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         29112
_refine_ls_number_parameters     2115
_refine_ls_number_restraints     3498
_refine_ls_R_factor_all          0.2251
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_ref         0.2898
_refine_ls_wR_factor_gt          0.2539
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.185
_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 0.22199(2) 0.29465(5) 0.60099(3) 0.1427(4) Uani 1 1 d . U . . .
Pd2 Pd 0.23986(2) 0.69150(5) 0.64756(3) 0.1397(4) Uani 1 1 d . U . . .
Pd3 Pd 0.26829(3) 0.79656(5) 0.40851(3) 0.1466(4) Uani 1 1 d . U . . .
Pd4 Pd 0.27180(3) 0.39850(6) 0.36581(3) 0.1491(4) Uani 1 1 d . U . . .
N1A N 0.2749(3) 0.2956(6) 0.6363(3) 0.140(3) Uani 1 1 d . U . . .
C2A C 0.2931(4) 0.2323(7) 0.6448(4) 0.154(3) Uani 1 1 d . U . . .
H2A H 0.280827 0.187384 0.634260 0.185 Uiso 1 1 calc R U . . .
C3A C 0.3305(4) 0.2270(8) 0.6691(4) 0.167(3) Uani 1 1 d . U . . .
H3A H 0.344965 0.180977 0.672922 0.201 Uiso 1 1 calc R U . . .
C4A C 0.3450(4) 0.2929(8) 0.6870(4) 0.167(3) Uani 1 1 d . U . . .
H4A H 0.368990 0.290899 0.705009 0.200 Uiso 1 1 calc R U . . .
C5A C 0.3263(4) 0.3602(7) 0.6799(4) 0.153(3) Uani 1 1 d . U . . .
C6A C 0.2907(3) 0.3575(7) 0.6544(3) 0.141(3) Uani 1 1 d . U . . .
H6A H 0.276302 0.403260 0.649257 0.169 Uiso 1 1 calc R U . . .
Si7A Si 0.34696(10) 0.4493(2) 0.70154(11) 0.1588(12) Uani 1 1 d . U . . .
N8A N 0.2571(3) 0.6150(5) 0.6868(3) 0.136(2) Uani 1 1 d . U . . .
C9A C 0.2409(3) 0.6027(7) 0.7177(4) 0.147(3) Uani 1 1 d . U . . .
H9A H 0.219906 0.635891 0.722150 0.177 Uiso 1 1 calc R U . . .
C10A C 0.2509(4) 0.5478(8) 0.7441(4) 0.162(3) Uani 1 1 d . U . . .
H10A H 0.236754 0.541881 0.765183 0.194 Uiso 1 1 calc R U . . .
C11A C 0.2821(4) 0.5017(7) 0.7390(4) 0.162(3) Uani 1 1 d . U . . .
H11A H 0.290408 0.464418 0.757661 0.194 Uiso 1 1 calc R U . . .
C12A C 0.3029(3) 0.5067(7) 0.7070(4) 0.145(3) Uani 1 1 d . U . . .
C13A C 0.2894(3) 0.5667(7) 0.6828(3) 0.133(3) Uani 1 1 d . U . . .
H13A H 0.303241 0.575352 0.661798 0.160 Uiso 1 1 calc R U . . .
C14A C 0.3769(3) 0.4261(7) 0.7504(3) 0.192(4) Uani 1 1 d . U . . .
H14A H 0.396978 0.465543 0.757761 0.287 Uiso 1 1 calc R U . . .
H14B H 0.390610 0.377721 0.749119 0.287 Uiso 1 1 calc R U . . .
H14C H 0.358352 0.423199 0.769177 0.287 Uiso 1 1 calc R U . . .
C15A C 0.3784(4) 0.4965(8) 0.6669(4) 0.179(3) Uani 1 1 d . U . . .
H15A H 0.359948 0.509772 0.643064 0.215 Uiso 1 1 calc R U . . .
C16A C 0.4092(4) 0.4441(8) 0.6572(4) 0.205(3) Uani 1 1 d . U . . .
H16A H 0.395784 0.399701 0.644065 0.246 Uiso 1 1 calc R U . . .
H16B H 0.426205 0.426609 0.680781 0.246 Uiso 1 1 calc R U . . .
C17A C 0.4371(4) 0.4843(9) 0.6302(4) 0.212(4) Uani 1 1 d . U . . .
H17A H 0.457613 0.448175 0.623957 0.255 Uiso 1 1 calc R U . . .
H17B H 0.420152 0.499436 0.606109 0.255 Uiso 1 1 calc R U . . .
C18A C 0.4573(4) 0.5505(9) 0.6484(5) 0.216(4) Uani 1 1 d . U . . .
H18A H 0.474769 0.574014 0.631617 0.259 Uiso 1 1 calc R U . . .
H18B H 0.474337 0.536298 0.672634 0.259 Uiso 1 1 calc R U . . .
C19A C 0.4238(4) 0.6053(8) 0.6560(5) 0.216(4) Uani 1 1 d . U . . .
H19A H 0.406763 0.618904 0.631709 0.260 Uiso 1 1 calc R U . . .
H19B H 0.435968 0.651868 0.667921 0.260 Uiso 1 1 calc R U . . .
C20A C 0.3970(4) 0.5654(8) 0.6836(4) 0.205(3) Uani 1 1 d . U . . .
H20A H 0.414160 0.553375 0.707985 0.246 Uiso 1 1 calc R U . . .
H20B H 0.375533 0.600354 0.688912 0.246 Uiso 1 1 calc R U . . .
N1B N 0.1913(3) 0.3355(6) 0.6420(3) 0.152(3) Uani 1 1 d . U . . .
C2B C 0.2000(4) 0.3111(8) 0.6769(4) 0.167(3) Uani 1 1 d . U . . .
H2B H 0.219580 0.272506 0.682510 0.200 Uiso 1 1 calc R U . . .
C3B C 0.1812(4) 0.3402(8) 0.7064(4) 0.182(3) Uani 1 1 d . U . . .
H3B H 0.187434 0.322054 0.731709 0.218 Uiso 1 1 calc R U . . .
C4B C 0.1519(4) 0.3989(8) 0.6966(4) 0.177(3) Uani 1 1 d . U . . .
H4B H 0.138506 0.421391 0.715436 0.213 Uiso 1 1 calc R U . . .
C5B C 0.1440(3) 0.4213(7) 0.6603(4) 0.152(3) Uani 1 1 d . U . . .
C6B C 0.1634(3) 0.3896(7) 0.6348(4) 0.146(3) Uani 1 1 d . U . . .
H6B H 0.157106 0.406645 0.609268 0.175 Uiso 1 1 calc R U . . .
Si7B Si 0.10170(9) 0.4926(2) 0.65063(10) 0.1530(12) Uani 1 1 d . U . . .
N8B N 0.1803(3) 0.6747(6) 0.6523(3) 0.143(3) Uani 1 1 d . U . . .
C9B C 0.1583(4) 0.7320(7) 0.6598(3) 0.148(3) Uani 1 1 d . U . . .
H9B H 0.169615 0.781144 0.661143 0.178 Uiso 1 1 calc R U . . .
C10B C 0.1198(4) 0.7221(8) 0.6656(3) 0.160(3) Uani 1 1 d . U . . .
H10B H 0.104833 0.764231 0.672098 0.192 Uiso 1 1 calc R U . . .
C11B C 0.1015(4) 0.6519(8) 0.6624(3) 0.159(3) Uani 1 1 d . U . . .
H11B H 0.074133 0.645855 0.666149 0.191 Uiso 1 1 calc R U . . .
C12B C 0.1238(3) 0.5914(7) 0.6537(3) 0.147(2) Uani 1 1 d . U . . .
C13B C 0.1644(3) 0.6027(7) 0.6496(3) 0.144(3) Uani 1 1 d . U . . .
H13B H 0.180891 0.561222 0.645024 0.172 Uiso 1 1 calc R U . . .
C14B C 0.0656(3) 0.4859(7) 0.6849(3) 0.159(4) Uani 1 1 d . U . . .
H14D H 0.057626 0.536535 0.691630 0.239 Uiso 1 1 calc R U . . .
H14E H 0.078405 0.459705 0.707786 0.239 Uiso 1 1 calc R U . . .
H14F H 0.041632 0.457910 0.673337 0.239 Uiso 1 1 calc R U . . .
C15B C 0.0742(4) 0.4846(8) 0.6026(4) 0.175(3) Uani 1 1 d . U . . .
H15B H 0.051651 0.521530 0.602054 0.209 Uiso 1 1 calc R U . . .
C16B C 0.0528(4) 0.4095(8) 0.5936(4) 0.201(4) Uani 1 1 d . U . . .
H16C H 0.038164 0.395322 0.614762 0.242 Uiso 1 1 calc R U . . .
H16D H 0.073049 0.369934 0.591155 0.242 Uiso 1 1 calc R U . . .
C17B C 0.0228(5) 0.4144(9) 0.5566(4) 0.220(4) Uani 1 1 d . U . . .
H17C H 0.008465 0.365757 0.552010 0.263 Uiso 1 1 calc R U . . .
H17D H 0.002409 0.453586 0.559218 0.263 Uiso 1 1 calc R U . . .
C18B C 0.0424(5) 0.4316(10) 0.5251(4) 0.219(4) Uani 1 1 d . U . . .
H18C H 0.022294 0.435241 0.501692 0.262 Uiso 1 1 calc R U . . .
H18D H 0.061973 0.391536 0.521436 0.262 Uiso 1 1 calc R U . . .
C19B C 0.0649(4) 0.5084(9) 0.5331(4) 0.207(4) Uani 1 1 d . U . . .
H19C H 0.080068 0.519862 0.511916 0.248 Uiso 1 1 calc R U . . .
H19D H 0.044779 0.548855 0.534096 0.248 Uiso 1 1 calc R U . . .
C20B C 0.0944(4) 0.5069(9) 0.5707(4) 0.192(3) Uani 1 1 d . U . . .
H20C H 0.116577 0.471257 0.568388 0.230 Uiso 1 1 calc R U . . .
H20D H 0.106351 0.557472 0.575679 0.230 Uiso 1 1 calc R U . . .
N1C N 0.2533(3) 0.2552(6) 0.5599(3) 0.148(3) Uani 1 1 d . U . . .
C2C C 0.2438(4) 0.1911(8) 0.5414(4) 0.156(3) Uani 1 1 d . U . . .
H2C H 0.220919 0.164214 0.546995 0.187 Uiso 1 1 calc R U . . .
C3C C 0.2646(4) 0.1622(8) 0.5154(4) 0.159(3) Uani 1 1 d . U . . .
H3C H 0.258176 0.114072 0.504573 0.191 Uiso 1 1 calc R U . . .
C4C C 0.2953(3) 0.2041(7) 0.5050(4) 0.154(3) Uani 1 1 d . U . . .
H4C H 0.309357 0.186557 0.485468 0.185 Uiso 1 1 calc R U . . .
C5C C 0.3066(3) 0.2743(7) 0.5233(4) 0.147(3) Uani 1 1 d . U . . .
C6C C 0.2834(3) 0.2971(7) 0.5493(3) 0.144(3) Uani 1 1 d . U . . .
H6C H 0.288614 0.345115 0.560652 0.173 Uiso 1 1 calc R U . . .
Si7C Si 0.35195(9) 0.3274(2) 0.51510(11) 0.1495(12) Uani 1 1 d . U . . .
N8C N 0.3218(3) 0.3608(6) 0.4001(3) 0.149(3) Uani 1 1 d . U . . .
C9C C 0.3471(4) 0.3190(7) 0.3852(4) 0.163(3) Uani 1 1 d . U . . .
H9C H 0.345221 0.316747 0.358334 0.196 Uiso 1 1 calc R U . . .
C10C C 0.3778(4) 0.2761(8) 0.4083(4) 0.170(3) Uani 1 1 d . U . . .
H10C H 0.395686 0.245057 0.396846 0.204 Uiso 1 1 calc R U . . .
C11C C 0.3809(4) 0.2806(7) 0.4463(4) 0.162(3) Uani 1 1 d . U . . .
H11C H 0.401688 0.254064 0.462099 0.195 Uiso 1 1 calc R U . . .
C12C C 0.3536(3) 0.3242(7) 0.4622(4) 0.150(3) Uani 1 1 d . U . . .
C13C C 0.3248(3) 0.3635(7) 0.4365(4) 0.144(3) Uani 1 1 d . U . . .
H13C H 0.306156 0.394496 0.446884 0.173 Uiso 1 1 calc R U . . .
C14C C 0.3465(3) 0.4245(6) 0.5279(3) 0.165(4) Uani 1 1 d . U . . .
H14G H 0.323805 0.446959 0.511008 0.247 Uiso 1 1 calc R U . . .
H14H H 0.371414 0.451879 0.525414 0.247 Uiso 1 1 calc R U . . .
H14I H 0.341400 0.427559 0.554277 0.247 Uiso 1 1 calc R U . . .
C15C C 0.3953(3) 0.2760(8) 0.5415(4) 0.173(3) Uani 1 1 d . U . . .
H15C H 0.396376 0.226108 0.528727 0.207 Uiso 1 1 calc R U . . .
C16C C 0.4373(3) 0.3130(8) 0.5423(4) 0.190(3) Uani 1 1 d . U . . .
H16E H 0.443479 0.316201 0.516008 0.228 Uiso 1 1 calc R U . . .
H16F H 0.436356 0.364857 0.552225 0.228 Uiso 1 1 calc R U . . .
C17C C 0.4708(4) 0.2705(9) 0.5665(4) 0.203(4) Uani 1 1 d . U . . .
H17E H 0.474790 0.222399 0.553554 0.243 Uiso 1 1 calc R U . . .
H17F H 0.495996 0.299894 0.567418 0.243 Uiso 1 1 calc R U . . .
C18C C 0.4651(4) 0.2531(9) 0.6062(4) 0.207(4) Uani 1 1 d . U . . .
H18E H 0.466654 0.300246 0.621203 0.249 Uiso 1 1 calc R U . . .
H18F H 0.487087 0.219549 0.617955 0.249 Uiso 1 1 calc R U . . .
C19C C 0.4248(4) 0.2158(8) 0.6076(4) 0.200(4) Uani 1 1 d . U . . .
H19E H 0.420888 0.210455 0.634485 0.240 Uiso 1 1 calc R U . . .
H19F H 0.425392 0.164647 0.596684 0.240 Uiso 1 1 calc R U . . .
C20C C 0.3889(4) 0.2589(8) 0.5860(4) 0.193(3) Uani 1 1 d . U . . .
H20X H 0.385668 0.307054 0.599134 0.232 Uiso 1 1 calc R U . . .
H20Y H 0.363917 0.229135 0.586075 0.232 Uiso 1 1 calc R U . . .
N1D N 0.1707(3) 0.2929(6) 0.5621(3) 0.143(3) Uani 1 1 d . U . . .
C2D C 0.1405(4) 0.2513(7) 0.5681(4) 0.158(3) Uani 1 1 d . U . . .
H2D H 0.139704 0.233837 0.593248 0.189 Uiso 1 1 calc R U . . .
C3D C 0.1086(3) 0.2308(7) 0.5389(4) 0.160(3) Uani 1 1 d . U . . .
H3D H 0.088614 0.195526 0.543579 0.193 Uiso 1 1 calc R U . . .
C4D C 0.1074(3) 0.2637(7) 0.5032(4) 0.151(3) Uani 1 1 d . U . . .
H4D H 0.086025 0.252924 0.483157 0.181 Uiso 1 1 calc R U . . .
C5D C 0.1383(3) 0.3127(7) 0.4980(4) 0.146(2) Uani 1 1 d . U . . .
C6D C 0.1692(3) 0.3262(7) 0.5294(4) 0.139(3) Uani 1 1 d . U . . .
H6D H 0.189835 0.361386 0.526294 0.167 Uiso 1 1 calc R U . . .
Si7D Si 0.14124(9) 0.3592(2) 0.45173(10) 0.1452(11) Uani 1 1 d . U . . .
N8D N 0.2394(3) 0.3308(6) 0.3952(3) 0.148(2) Uani 1 1 d . U . . .
C9D C 0.2459(4) 0.2587(8) 0.3975(4) 0.151(3) Uani 1 1 d . U . . .
H9D H 0.265700 0.237765 0.384054 0.182 Uiso 1 1 calc R U . . .
C10D C 0.2249(4) 0.2104(7) 0.4188(4) 0.155(3) Uani 1 1 d . U . . .
H10D H 0.231418 0.158484 0.421017 0.186 Uiso 1 1 calc R U . . .
C11D C 0.1943(3) 0.2403(7) 0.4367(4) 0.156(3) Uani 1 1 d . U . . .
H11D H 0.179217 0.208122 0.450633 0.187 Uiso 1 1 calc R U . . .
C12D C 0.1853(3) 0.3174(7) 0.4343(4) 0.146(3) Uani 1 1 d . U . . .
C13D C 0.2096(3) 0.3590(7) 0.4124(3) 0.142(3) Uani 1 1 d . U . . .
H13D H 0.204385 0.411300 0.409565 0.170 Uiso 1 1 calc R U . . .
C14D C 0.1491(3) 0.4642(6) 0.4600(3) 0.157(3) Uani 1 1 d . U . . .
H14J H 0.174258 0.472592 0.477508 0.235 Uiso 1 1 calc R U . . .
H14K H 0.126333 0.484978 0.470922 0.235 Uiso 1 1 calc R U . . .
H14L H 0.150861 0.489098 0.435681 0.235 Uiso 1 1 calc R U . . .
C15D C 0.0956(3) 0.3368(9) 0.4150(4) 0.174(3) Uani 1 1 d . U . . .
H15D H 0.090266 0.281537 0.415046 0.209 Uiso 1 1 calc R U . . .
C16D C 0.1039(4) 0.3600(9) 0.3763(4) 0.201(3) Uani 1 1 d . U . . .
H16G H 0.129238 0.336143 0.371067 0.242 Uiso 1 1 calc R U . . .
H16H H 0.107409 0.415202 0.375506 0.242 Uiso 1 1 calc R U . . .
C17D C 0.0664(4) 0.3346(10) 0.3439(4) 0.217(4) Uani 1 1 d . U . . .
H17G H 0.072176 0.347650 0.318154 0.261 Uiso 1 1 calc R U . . .
H17H H 0.061863 0.279686 0.344965 0.261 Uiso 1 1 calc R U . . .
C18D C 0.0305(4) 0.3766(10) 0.3527(4) 0.222(4) Uani 1 1 d . U . . .
H18G H 0.035441 0.431239 0.350927 0.266 Uiso 1 1 calc R U . . .
H18H H 0.006711 0.363711 0.333668 0.266 Uiso 1 1 calc R U . . .
C19D C 0.0218(4) 0.3583(10) 0.3913(4) 0.216(4) Uani 1 1 d . U . . .
H19G H 0.014753 0.304369 0.392564 0.259 Uiso 1 1 calc R U . . .
H19H H -0.001620 0.388184 0.396768 0.259 Uiso 1 1 calc R U . . .
C20D C 0.0603(3) 0.3763(9) 0.4223(4) 0.197(3) Uani 1 1 d . U . . .
H20E H 0.065668 0.431034 0.422459 0.236 Uiso 1 1 calc R U . . .
H20F H 0.054312 0.362155 0.447805 0.236 Uiso 1 1 calc R U . . .
N1E N 0.2222(3) 0.7666(5) 0.6059(3) 0.136(2) Uani 1 1 d . U . . .
C2E C 0.2342(3) 0.8388(8) 0.6059(4) 0.147(3) Uani 1 1 d . U . . .
H2E H 0.252238 0.856105 0.627287 0.176 Uiso 1 1 calc R U . . .
C3E C 0.2224(4) 0.8888(7) 0.5774(4) 0.153(3) Uani 1 1 d . U . . .
H3E H 0.231002 0.939715 0.579375 0.184 Uiso 1 1 calc R U . . .
C4E C 0.1976(3) 0.8629(7) 0.5459(4) 0.147(3) Uani 1 1 d . U . . .
H4E H 0.189387 0.895954 0.525227 0.176 Uiso 1 1 calc R U . . .
C5E C 0.1837(3) 0.7858(7) 0.5439(4) 0.136(3) Uani 1 1 d . U . . .
C6E C 0.1974(3) 0.7381(7) 0.5732(3) 0.132(3) Uani 1 1 d . U . . .
H6E H 0.190242 0.686340 0.571688 0.158 Uiso 1 1 calc R U . . .
Si7E Si 0.14605(9) 0.7530(2) 0.50142(10) 0.1423(11) Uani 1 1 d . U . . .
N8E N 0.2110(3) 0.8158(5) 0.4181(3) 0.141(3) Uani 1 1 d . U . . .
C9E C 0.1871(4) 0.8668(7) 0.3973(3) 0.152(3) Uani 1 1 d . U . . .
H9E H 0.196924 0.891324 0.376792 0.183 Uiso 1 1 calc R U . . .
C10E C 0.1495(4) 0.8843(7) 0.4048(4) 0.154(3) Uani 1 1 d . U . . .
H10E H 0.132420 0.918567 0.389394 0.185 Uiso 1 1 calc R U . . .
C11E C 0.1380(4) 0.8514(7) 0.4342(4) 0.152(3) Uani 1 1 d . U . . .
H11E H 0.111936 0.864198 0.439722 0.183 Uiso 1 1 calc R U . . .
C12E C 0.1609(3) 0.7972(6) 0.4595(3) 0.136(2) Uani 1 1 d . U . . .
C13E C 0.1970(3) 0.7837(6) 0.4488(3) 0.138(3) Uani 1 1 d . U . . .
H13E H 0.214301 0.749095 0.463696 0.166 Uiso 1 1 calc R U . . .
C14E C 0.1510(3) 0.6501(6) 0.4958(3) 0.149(3) Uani 1 1 d . U . . .
H14M H 0.132859 0.633449 0.473095 0.223 Uiso 1 1 calc R U . . .
H14N H 0.143760 0.624561 0.518249 0.223 Uiso 1 1 calc R U . . .
H14O H 0.178968 0.637791 0.493108 0.223 Uiso 1 1 calc R U . . .
C15E C 0.0953(3) 0.7829(7) 0.5107(4) 0.162(3) Uani 1 1 d . U . . .
H15E H 0.094916 0.839039 0.509146 0.194 Uiso 1 1 calc R U . . .
C16E C 0.0882(3) 0.7630(8) 0.5505(4) 0.185(3) Uani 1 1 d . U . . .
H16I H 0.109877 0.785442 0.569072 0.221 Uiso 1 1 calc R U . . .
H16J H 0.089690 0.707689 0.553629 0.221 Uiso 1 1 calc R U . . .
C17E C 0.0458(4) 0.7913(8) 0.5595(4) 0.197(4) Uani 1 1 d . U . . .
H17I H 0.041502 0.773209 0.584908 0.236 Uiso 1 1 calc R U . . .
H17J H 0.045153 0.846890 0.559623 0.236 Uiso 1 1 calc R U . . .
C18E C 0.0141(4) 0.7626(10) 0.5307(4) 0.204(4) Uani 1 1 d . U . . .
H18I H -0.012283 0.782067 0.535834 0.244 Uiso 1 1 calc R U . . .
H18J H 0.013363 0.707140 0.532624 0.244 Uiso 1 1 calc R U . . .
C19E C 0.0192(4) 0.7832(9) 0.4917(4) 0.196(4) Uani 1 1 d . U . . .
H19I H 0.017379 0.838484 0.488901 0.236 Uiso 1 1 calc R U . . .
H19J H -0.002997 0.760681 0.473651 0.236 Uiso 1 1 calc R U . . .
C20E C 0.0611(3) 0.7555(7) 0.4815(4) 0.175(3) Uani 1 1 d . U . . .
H20G H 0.061425 0.699903 0.480591 0.209 Uiso 1 1 calc R U . . .
H20H H 0.064586 0.774705 0.456095 0.209 Uiso 1 1 calc R U . . .
N1F N 0.2980(3) 0.7174(5) 0.6440(3) 0.145(3) Uani 1 1 d . U . . .
C2F C 0.3207(4) 0.7486(7) 0.6729(4) 0.162(3) Uani 1 1 d . U . . .
H2F H 0.311806 0.749043 0.696994 0.194 Uiso 1 1 calc R U . . .
C3F C 0.3574(4) 0.7809(8) 0.6692(4) 0.172(3) Uani 1 1 d . U . . .
H3F H 0.373294 0.804871 0.690135 0.206 Uiso 1 1 calc R U . . .
C4F C 0.3709(4) 0.7773(7) 0.6329(4) 0.166(3) Uani 1 1 d . U . . .
H4F H 0.395977 0.799478 0.629659 0.199 Uiso 1 1 calc R U . . .
C5F C 0.3470(3) 0.7406(7) 0.6015(4) 0.146(2) Uani 1 1 d . U . . .
C6F C 0.3106(3) 0.7110(6) 0.6085(4) 0.144(3) Uani 1 1 d . U . . .
H6F H 0.293775 0.685695 0.588600 0.173 Uiso 1 1 calc R U . . .
Si7F Si 0.36174(10) 0.7355(2) 0.55405(11) 0.1452(11) Uani 1 1 d . U . . .
N8F N 0.2880(3) 0.8301(6) 0.4626(3) 0.151(3) Uani 1 1 d . U . . .
C9F C 0.2794(3) 0.8974(8) 0.4754(4) 0.158(3) Uani 1 1 d . U . . .
H9F H 0.263358 0.930106 0.458164 0.190 Uiso 1 1 calc R U . . .
C10F C 0.2919(3) 0.9235(8) 0.5120(4) 0.167(3) Uani 1 1 d . U . . .
H10F H 0.285277 0.972294 0.519914 0.201 Uiso 1 1 calc R U . . .
C11F C 0.3151(4) 0.8731(8) 0.5363(4) 0.164(3) Uani 1 1 d . U . . .
H11F H 0.323966 0.887511 0.561967 0.197 Uiso 1 1 calc R U . . .
C12F C 0.3257(3) 0.8015(7) 0.5240(4) 0.148(3) Uani 1 1 d . U . . .
C13F C 0.3104(3) 0.7806(7) 0.4866(4) 0.143(3) Uani 1 1 d . U . . .
H13F H 0.315613 0.731633 0.477809 0.172 Uiso 1 1 calc R U . . .
C14F C 0.3521(3) 0.6390(6) 0.5368(3) 0.145(3) Uani 1 1 d . U . . .
H14P H 0.364866 0.631132 0.514015 0.217 Uiso 1 1 calc R U . . .
H14Q H 0.322919 0.630787 0.530479 0.217 Uiso 1 1 calc R U . . .
H14R H 0.363477 0.603415 0.556598 0.217 Uiso 1 1 calc R U . . .
C15F C 0.4148(3) 0.7716(7) 0.5532(4) 0.166(3) Uani 1 1 d . U . . .
H15F H 0.416845 0.822208 0.565638 0.199 Uiso 1 1 calc R U . . .
C16F C 0.4213(3) 0.7833(7) 0.5092(4) 0.177(3) Uani 1 1 d . U . . .
H16K H 0.416775 0.735203 0.495200 0.212 Uiso 1 1 calc R U . . .
H16L H 0.401766 0.820684 0.496736 0.212 Uiso 1 1 calc R U . . .
C17F C 0.4646(4) 0.8108(8) 0.5083(4) 0.192(4) Uani 1 1 d . U . . .
H17K H 0.469067 0.813966 0.481487 0.230 Uiso 1 1 calc R U . . .
H17L H 0.467283 0.862203 0.519051 0.230 Uiso 1 1 calc R U . . .
C18F C 0.4964(4) 0.7638(9) 0.5291(4) 0.200(4) Uani 1 1 d . U . . .
H18K H 0.523102 0.787368 0.528213 0.240 Uiso 1 1 calc R U . . .
H18L H 0.496278 0.713944 0.516781 0.240 Uiso 1 1 calc R U . . .
C19F C 0.4903(4) 0.7540(9) 0.5707(4) 0.198(4) Uani 1 1 d . U . . .
H19K H 0.494302 0.803258 0.583661 0.238 Uiso 1 1 calc R U . . .
H19L H 0.511272 0.719344 0.583334 0.238 Uiso 1 1 calc R U . . .
C20F C 0.4457(3) 0.7213(8) 0.5762(4) 0.182(3) Uani 1 1 d . U . . .
H20I H 0.442555 0.668863 0.566904 0.218 Uiso 1 1 calc R U . . .
H20J H 0.442402 0.722277 0.603350 0.218 Uiso 1 1 calc R U . . .
N1G N 0.3270(3) 0.7848(6) 0.4016(3) 0.145(3) Uani 1 1 d . U . . .
C2G C 0.3523(4) 0.8404(8) 0.4102(3) 0.155(3) Uani 1 1 d . U . . .
H2G H 0.342200 0.886161 0.418826 0.186 Uiso 1 1 calc R U . . .
C3G C 0.3930(4) 0.8358(8) 0.4073(3) 0.162(3) Uani 1 1 d . U . . .
H3G H 0.410807 0.876382 0.414960 0.195 Uiso 1 1 calc R U . . .
C4G C 0.4064(4) 0.7717(8) 0.3931(4) 0.166(3) Uani 1 1 d . U . . .
H4G H 0.434026 0.767754 0.389901 0.199 Uiso 1 1 calc R U . . .
C5G C 0.3811(4) 0.7126(8) 0.3835(4) 0.160(3) Uani 1 1 d . U . . .
C6G C 0.3391(4) 0.7201(7) 0.3894(3) 0.149(3) Uani 1 1 d . U . . .
H6G H 0.320832 0.679115 0.384557 0.178 Uiso 1 1 calc R U . . .
Si7G Si 0.40013(11) 0.6178(2) 0.36660(12) 0.1676(13) Uani 1 1 d . U . . .
N8G N 0.3044(3) 0.4713(6) 0.3381(3) 0.166(3) Uani 1 1 d . U . . .
C9G C 0.2968(4) 0.4766(9) 0.3022(4) 0.182(3) Uani 1 1 d . U . . .
H9G H 0.276003 0.446997 0.288189 0.219 Uiso 1 1 calc R U . . .
C10G C 0.3203(4) 0.5285(9) 0.2826(4) 0.192(3) Uani 1 1 d . U . . .
H10G H 0.315222 0.531714 0.255604 0.230 Uiso 1 1 calc R U . . .
C11G C 0.3499(4) 0.5731(8) 0.3028(4) 0.184(3) Uani 1 1 d . U . . .
H11G H 0.364637 0.609082 0.290648 0.221 Uiso 1 1 calc R U . . .
C12G C 0.3567(4) 0.5623(8) 0.3415(4) 0.162(3) Uani 1 1 d . U . . .
C13G C 0.3343(4) 0.5125(8) 0.3584(4) 0.161(3) Uani 1 1 d . U . . .
H13G H 0.339725 0.506315 0.385246 0.193 Uiso 1 1 calc R U . . .
C14G C 0.4368(3) 0.6401(8) 0.3335(4) 0.188(4) Uani 1 1 d . U . . .
H14S H 0.422220 0.646576 0.307672 0.283 Uiso 1 1 calc R U . . .
H14T H 0.456263 0.598785 0.333740 0.283 Uiso 1 1 calc R U . . .
H14U H 0.451284 0.686573 0.341693 0.283 Uiso 1 1 calc R U . . .
C15G C 0.4258(4) 0.5666(9) 0.4094(4) 0.198(3) Uani 1 1 d . U . . .
H15G H 0.450127 0.597891 0.418650 0.237 Uiso 1 1 calc R U . . .
C16G C 0.4426(4) 0.4921(9) 0.4015(4) 0.215(4) Uani 1 1 d . U . . .
H16M H 0.456388 0.496141 0.378846 0.258 Uiso 1 1 calc R U . . .
H16N H 0.420053 0.455852 0.395476 0.258 Uiso 1 1 calc R U . . .
C17G C 0.4727(5) 0.4615(9) 0.4351(4) 0.226(4) Uani 1 1 d . U . . .
H17M H 0.482033 0.410464 0.429441 0.272 Uiso 1 1 calc R U . . .
H17N H 0.496579 0.494898 0.440591 0.272 Uiso 1 1 calc R U . . .
C18G C 0.4512(5) 0.4597(10) 0.4660(5) 0.230(4) Uani 1 1 d . U . . .
H18M H 0.468672 0.437184 0.488113 0.276 Uiso 1 1 calc R U . . .
H18N H 0.427448 0.426399 0.459505 0.276 Uiso 1 1 calc R U . . .
C19G C 0.4365(4) 0.5361(10) 0.4779(5) 0.227(4) Uani 1 1 d . U . . .
H19M H 0.459120 0.572411 0.482808 0.272 Uiso 1 1 calc R U . . .
H19N H 0.423270 0.531818 0.500836 0.272 Uiso 1 1 calc R U . . .
C20G C 0.4051(4) 0.5600(9) 0.4418(4) 0.218(4) Uani 1 1 d . U . . .
H20K H 0.383454 0.521781 0.436750 0.261 Uiso 1 1 calc R U . . .
H20L H 0.392534 0.608675 0.446691 0.261 Uiso 1 1 calc R U . . .
N1H N 0.2486(3) 0.7593(6) 0.3552(3) 0.153(3) Uani 1 1 d . U . . .
C2H C 0.2667(4) 0.7784(8) 0.3269(4) 0.167(3) Uani 1 1 d . U . . .
H2H H 0.288934 0.812086 0.331327 0.200 Uiso 1 1 calc R U . . .
C3H C 0.2551(4) 0.7520(8) 0.2909(4) 0.174(3) Uani 1 1 d . U . . .
H3H H 0.269516 0.764713 0.270742 0.208 Uiso 1 1 calc R U . . .
C4H C 0.2213(4) 0.7056(8) 0.2849(4) 0.170(3) Uani 1 1 d . U . . .
H4H H 0.212257 0.688452 0.259730 0.204 Uiso 1 1 calc R U . . .
C5H C 0.2006(4) 0.6837(8) 0.3127(4) 0.160(3) Uani 1 1 d . U . . .
C6H C 0.2164(4) 0.7156(7) 0.3467(4) 0.154(3) Uani 1 1 d . U . . .
H6H H 0.202158 0.704922 0.367276 0.185 Uiso 1 1 calc R U . . .
Si7H Si 0.15487(11) 0.6243(2) 0.30429(12) 0.1695(13) Uani 1 1 d . U . . .
N8H N 0.2198(3) 0.4293(7) 0.3322(3) 0.155(3) Uani 1 1 d . U . . .
C9H C 0.1975(4) 0.3764(8) 0.3116(4) 0.163(3) Uani 1 1 d . U . . .
H9H H 0.207726 0.326810 0.310635 0.196 Uiso 1 1 calc R U . . .
C10H C 0.1604(4) 0.3933(8) 0.2922(4) 0.171(3) Uani 1 1 d . U . . .
H10H H 0.142961 0.354912 0.280643 0.206 Uiso 1 1 calc R U . . .
C11H C 0.1488(4) 0.4674(9) 0.2898(4) 0.173(3) Uani 1 1 d . U . . .
H11H H 0.123584 0.479112 0.274893 0.208 Uiso 1 1 calc R U . . .
C12H C 0.1714(4) 0.5267(8) 0.3076(4) 0.160(3) Uani 1 1 d . U . . .
C13H C 0.2070(4) 0.4999(8) 0.3287(3) 0.153(3) Uani 1 1 d . U . . .
H13H H 0.224153 0.536633 0.342116 0.184 Uiso 1 1 calc R U . . .
C14H C 0.1266(4) 0.6495(8) 0.2548(4) 0.207(5) Uani 1 1 d . U . . .
H14V H 0.097394 0.649558 0.255415 0.311 Uiso 1 1 calc R U . . .
H14W H 0.132899 0.612327 0.236219 0.311 Uiso 1 1 calc R U . . .
H14$ H 0.135006 0.699501 0.247447 0.311 Uiso 1 1 calc R U . . .
C15H C 0.1230(4) 0.6372(9) 0.3418(5) 0.205(3) Uani 1 1 d . U . . .
H15H H 0.140436 0.633298 0.367175 0.247 Uiso 1 1 calc R U . . .
C16H C 0.0890(4) 0.5844(9) 0.3409(5) 0.235(4) Uani 1 1 d . U . . .
H16O H 0.099758 0.532530 0.343216 0.283 Uiso 1 1 calc R U . . .
H16P H 0.071411 0.588713 0.316022 0.283 Uiso 1 1 calc R U . . .
C17H C 0.0630(5) 0.5984(10) 0.3732(5) 0.245(4) Uani 1 1 d . U . . .
H17O H 0.041830 0.559330 0.372244 0.294 Uiso 1 1 calc R U . . .
H17P H 0.080389 0.595286 0.398305 0.294 Uiso 1 1 calc R U . . .
C18H C 0.0434(5) 0.6756(10) 0.3685(5) 0.246(4) Uani 1 1 d . U . . .
H18O H 0.025511 0.684006 0.387810 0.295 Uiso 1 1 calc R U . . .
H18P H 0.027321 0.680912 0.342856 0.295 Uiso 1 1 calc R U . . .
C19H C 0.0790(5) 0.7315(10) 0.3738(5) 0.245(4) Uani 1 1 d . U . . .
H19O H 0.096043 0.723939 0.398729 0.294 Uiso 1 1 calc R U . . .
H19P H 0.068915 0.783960 0.372284 0.294 Uiso 1 1 calc R U . . .
C20H C 0.1055(4) 0.7132(9) 0.3378(5) 0.234(4) Uani 1 1 d . U . . .
H20M H 0.087418 0.717407 0.313183 0.281 Uiso 1 1 calc R U . . .
H20N H 0.127403 0.750702 0.338126 0.281 Uiso 1 1 calc R U . . .
Cl1K Cl 0.2599(3) 0.5750(6) 0.4341(3) 0.174(2) Uani 0.5 1 d D U P A 1
O2K O 0.2818(4) 0.5885(11) 0.4007(4) 0.195(4) Uani 0.5 1 d D U P A 1
O3K O 0.2155(3) 0.5746(9) 0.4205(4) 0.187(4) Uani 0.5 1 d D U P A 1
O4K O 0.2732(5) 0.5025(7) 0.4529(5) 0.197(4) Uani 0.5 1 d D U P A 1
O5K O 0.2695(5) 0.6373(8) 0.4624(5) 0.189(4) Uani 0.5 1 d D U P A 1
Cl1L Cl 0.2419(5) 0.5112(9) 0.5772(5) 0.177(2) Uani 0.5 1 d D U P B 1
O2L O 0.2283(6) 0.4699(11) 0.5429(5) 0.200(5) Uani 0.5 1 d D U P B 1
O3L O 0.2238(6) 0.4878(13) 0.6109(5) 0.196(5) Uani 0.5 1 d D U P B 1
O4L O 0.2351(6) 0.5904(10) 0.5724(7) 0.203(5) Uani 0.5 1 d D U P B 1
O5L O 0.2854(4) 0.5006(9) 0.5903(4) 0.180(4) Uani 0.5 1 d D U P B 1
Cl1M Cl 0.1441(5) 0.9007(11) 0.2746(5) 0.240(3) Uani 0.5 1 d D U P C 1
O2M O 0.1698(7) 0.9214(14) 0.3082(6) 0.261(5) Uani 0.5 1 d D U P C 1
O3M O 0.1439(8) 0.9499(13) 0.2402(6) 0.266(5) Uani 0.5 1 d D U P C 1
O4M O 0.1580(7) 0.8354(12) 0.2553(6) 0.255(5) Uani 0.5 1 d D U P C 1
O5M O 0.1032(6) 0.8861(15) 0.2813(7) 0.269(5) Uani 0.5 1 d D U P C 1
Cl1O Cl 0.2870(6) 0.2486(9) 0.2799(5) 0.250(3) Uani 0.5 1 d D U P D 1
O2O O 0.3272(6) 0.2790(14) 0.2781(7) 0.266(5) Uani 0.5 1 d D U P D 1
O3O O 0.2773(7) 0.2615(14) 0.3191(5) 0.253(5) Uani 0.5 1 d D U P D 1
O4O O 0.2574(7) 0.2906(12) 0.2569(6) 0.260(5) Uani 0.5 1 d D U P D 1
O5O O 0.2858(8) 0.1691(10) 0.2705(7) 0.261(5) Uani 0.5 1 d D U P D 1
Cl1P Cl 0.3689(5) 0.6941(9) 0.7730(4) 0.243(4) Uani 0.5 1 d D U P E 1
O2P O 0.3311(6) 0.6639(14) 0.7534(6) 0.257(5) Uani 0.5 1 d D U P E 1
O3P O 0.3788(7) 0.7679(12) 0.7566(7) 0.280(6) Uani 0.5 1 d D U P E 1
O4P O 0.4035(6) 0.6571(14) 0.7626(7) 0.273(5) Uani 0.5 1 d D U P E 1
O5P O 0.3668(8) 0.6939(16) 0.8130(5) 0.262(5) Uani 0.5 1 d D U P E 1
Cl1Q Cl 0.2305(6) 0.9064(13) 0.6980(7) 0.223(5) Uani 0.25 1 d D U P F 1
O2Q O 0.2315(11) 0.8267(14) 0.6994(10) 0.213(6) Uani 0.25 1 d D U P F 1
O3Q O 0.1982(10) 0.946(2) 0.6713(10) 0.232(7) Uani 0.25 1 d D U P F 1
O4Q O 0.2684(8) 0.933(2) 0.6888(10) 0.222(6) Uani 0.25 1 d D U P F 1
O5Q O 0.2255(11) 0.936(2) 0.7356(7) 0.222(7) Uani 0.25 1 d D U P F 1
Cl6K Cl 0.2653(3) 0.5761(7) 0.4342(3) 0.181(2) Uani 0.5 1 d D U P G 2
O7K O 0.2588(5) 0.5956(11) 0.3923(3) 0.198(4) Uani 0.5 1 d D U P G 2
O8K O 0.2518(5) 0.4988(7) 0.4411(5) 0.199(4) Uani 0.5 1 d D U P G 2
O9K O 0.2465(5) 0.6325(9) 0.4571(5) 0.200(5) Uani 0.5 1 d D U P G 2
O10K O 0.3112(3) 0.5790(9) 0.4464(4) 0.206(4) Uani 0.5 1 d D U P G 2
Cl6L Cl 0.2387(5) 0.5152(10) 0.5780(5) 0.179(3) Uani 0.5 1 d D U P H 2
O7L O 0.2452(6) 0.4453(10) 0.5571(6) 0.201(5) Uani 0.5 1 d D U P H 2
O8L O 0.2390(6) 0.5086(13) 0.6185(5) 0.201(5) Uani 0.5 1 d D U P H 2
O9L O 0.2547(6) 0.5875(11) 0.5636(6) 0.201(5) Uani 0.5 1 d D U P H 2
O10L O 0.1940(5) 0.5277(10) 0.5663(5) 0.203(4) Uani 0.5 1 d D U P H 2
Cl6M Cl 0.1445(5) 0.8988(11) 0.2809(5) 0.237(3) Uani 0.5 1 d D U P I 2
O7M O 0.1874(6) 0.8767(13) 0.2979(7) 0.253(5) Uani 0.5 1 d D U P I 2
O8M O 0.1210(7) 0.9185(14) 0.3101(6) 0.262(5) Uani 0.5 1 d D U P I 2
O9M O 0.1256(8) 0.8463(13) 0.2499(6) 0.267(5) Uani 0.5 1 d D U P I 2
O10M O 0.1459(8) 0.9743(11) 0.2642(6) 0.260(5) Uani 0.5 1 d D U P I 2
Cl6O Cl 0.2820(6) 0.2382(9) 0.2827(5) 0.247(3) Uani 0.5 1 d D U P J 2
O7O O 0.2950(8) 0.3178(10) 0.2877(7) 0.266(5) Uani 0.5 1 d D U P J 2
O8O O 0.2805(7) 0.2046(14) 0.2455(5) 0.262(5) Uani 0.5 1 d D U P J 2
O9O O 0.2482(6) 0.2111(13) 0.3019(7) 0.272(5) Uani 0.5 1 d D U P J 2
O10O O 0.3186(7) 0.1954(13) 0.2987(7) 0.278(5) Uani 0.5 1 d D U P J 2
Cl6P Cl 0.3695(5) 0.6716(9) 0.7829(4) 0.240(4) Uani 0.5 1 d D U P K 2
O7P O 0.3475(7) 0.6205(12) 0.8070(7) 0.275(5) Uani 0.5 1 d D U P K 2
O8P O 0.3593(8) 0.6554(15) 0.7429(5) 0.275(5) Uani 0.5 1 d D U P K 2
O9P O 0.4141(5) 0.6721(14) 0.8001(7) 0.273(5) Uani 0.5 1 d D U P K 2
O10P O 0.3549(7) 0.7501(11) 0.7848(7) 0.258(5) Uani 0.5 1 d D U P K 2
Cl6Q Cl 0.2242(6) 0.9338(12) 0.6963(6) 0.221(5) Uani 0.25 1 d D U P L 2
O7Q O 0.2228(11) 0.9897(18) 0.7269(9) 0.225(7) Uani 0.25 1 d D U P L 2
O8Q O 0.1843(8) 0.899(2) 0.6850(11) 0.231(7) Uani 0.25 1 d D U P L 2
O9Q O 0.2568(10) 0.875(2) 0.7016(11) 0.219(6) Uani 0.25 1 d D U P L 2
O10Q O 0.2256(12) 0.9823(18) 0.6624(8) 0.229(6) Uani 0.25 1 d D U P L 2
Cl1N Cl 0.1623(3) 1.0445(5) 0.4835(3) 0.153(3) Uani 0.375 1 d D U P . .
O2N O 0.1999(5) 1.0224(9) 0.4782(6) 0.168(5) Uani 0.375 1 d D U P . .
O3N O 0.1302(5) 0.9936(9) 0.4945(5) 0.158(5) Uani 0.375 1 d D U P . .
O4N O 0.1591(6) 1.1083(11) 0.5049(6) 0.202(6) Uani 0.375 1 d D U P . .
O5N O 0.1416(6) 1.0764(12) 0.4453(5) 0.216(7) Uani 0.375 1 d D U P . .
Cl6N Cl 0.3186(6) 0.0171(12) 0.6269(6) 0.142(6) Uani 0.125 1 d D U P . .
O7N O 0.3444(11) 0.048(2) 0.6003(10) 0.138(9) Uani 0.125 1 d D U P . .
O8N O 0.2767(8) 0.035(2) 0.6123(11) 0.122(9) Uani 0.125 1 d D U P . .
O9N O 0.3302(12) 0.027(2) 0.6686(7) 0.142(9) Uani 0.125 1 d D U P . .
O10N O 0.3213(12) -0.0653(13) 0.6236(11) 0.134(9) Uani 0.125 1 d D U P . .


_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 2.009(9) . ?
Pd1 N1D 2.035(9) . ?
Pd1 N1B 2.040(10) . ?
Pd1 N1C 2.048(10) . ?
Pd2 N8A 1.972(10) . ?
Pd2 N1E 2.015(10) . ?
Pd2 N1F 2.022(9) . ?
Pd2 N8B 2.046(9) . ?
Pd3 N1H 2.022(11) . ?
Pd3 N1G 2.025(10) . ?
Pd3 N8F 2.026(10) . ?
Pd3 N8E 2.027(9) . ?
Pd4 N8D 2.013(11) . ?
Pd4 N8H 2.030(10) . ?
Pd4 N8C 2.029(9) . ?
Pd4 N8G 2.040(11) . ?
N1A C2A 1.296(12) . ?
N1A C6A 1.343(12) . ?
C2A C3A 1.412(14) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.386(15) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.356(14) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.384(13) . ?
C5A Si7A 1.850(13) . ?
C6A H6A 0.9500 . ?
Si7A C12A 1.827(12) . ?
Si7A C14A 1.914(12) . ?
Si7A C15A 1.930(13) . ?
N8A C9A 1.317(12) . ?
N8A C13A 1.403(12) . ?
C9A C10A 1.361(14) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.361(14) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.425(14) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.402(13) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C20A 1.458(15) . ?
C15A C16A 1.467(15) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.605(17) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.461(17) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.540(17) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.593(17) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
N1B C2B 1.308(13) . ?
N1B C6B 1.338(12) . ?
C2B C3B 1.401(15) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.437(16) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.336(14) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.321(14) . ?
C5B Si7B 1.893(13) . ?
C6B H6B 0.9500 . ?
Si7B C15B 1.818(12) . ?
Si7B C14B 1.843(10) . ?
Si7B C12B 1.904(13) . ?
N8B C9B 1.309(12) . ?
N8B C13B 1.385(12) . ?
C9B C10B 1.346(14) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.389(15) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.373(14) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.401(13) . ?
C13B H13B 0.9500 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C20B 1.460(15) . ?
C15B C16B 1.528(15) . ?
C15B H15B 1.0000 . ?
C16B C17B 1.532(16) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.415(17) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.565(17) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.538(14) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
N1C C2C 1.329(13) . ?
N1C C6C 1.351(13) . ?
C2C C3C 1.341(14) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.365(14) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.431(14) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.355(14) . ?
C5C Si7C 1.848(13) . ?
C6C H6C 0.9500 . ?
Si7C C14C 1.804(11) . ?
Si7C C15C 1.845(12) . ?
Si7C C12C 1.891(13) . ?
N8C C13C 1.284(12) . ?
N8C C9C 1.298(13) . ?
C9C C10C 1.434(15) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.342(14) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.385(14) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.409(14) . ?
C13C H13C 0.9500 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C C16C 1.549(14) . ?
C15C C20C 1.657(16) . ?
C15C H15C 1.0000 . ?
C16C C17C 1.508(15) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C C18C 1.487(16) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.508(16) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C C20C 1.531(15) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C H20X 0.9900 . ?
C20C H20Y 0.9900 . ?
N1D C2D 1.296(12) . ?
N1D C6D 1.299(12) . ?
C2D C3D 1.422(14) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.392(14) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.388(14) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.424(14) . ?
C5D Si7D 1.858(13) . ?
C6D H6D 0.9500 . ?
Si7D C12D 1.839(12) . ?
Si7D C15D 1.897(12) . ?
Si7D C14D 1.902(11) . ?
N8D C9D 1.302(13) . ?
N8D C13D 1.342(12) . ?
C9D C10D 1.404(15) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.389(14) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.405(14) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.419(14) . ?
C13D H13D 0.9500 . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15D C20D 1.432(14) . ?
C15D C16D 1.502(15) . ?
C15D H15D 1.0000 . ?
C16D C17D 1.634(16) . ?
C16D H16G 0.9900 . ?
C16D H16H 0.9900 . ?
C17D C18D 1.489(17) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C18D C19D 1.483(16) . ?
C18D H18G 0.9900 . ?
C18D H18H 0.9900 . ?
C19D C20D 1.597(16) . ?
C19D H19G 0.9900 . ?
C19D H19H 0.9900 . ?
C20D H20E 0.9900 . ?
C20D H20F 0.9900 . ?
N1E C2E 1.345(13) . ?
N1E C6E 1.418(12) . ?
C2E C3E 1.360(14) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.370(14) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.446(14) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.371(13) . ?
C5E Si7E 1.905(12) . ?
C6E H6E 0.9500 . ?
Si7E C12E 1.822(12) . ?
Si7E C14E 1.852(11) . ?
Si7E C15E 1.855(11) . ?
N8E C9E 1.354(12) . ?
N8E C13E 1.375(13) . ?
C9E C10E 1.361(14) . ?
C9E H9E 0.9500 . ?
C10E C11E 1.307(14) . ?
C10E H10E 0.9500 . ?
C11E C12E 1.453(14) . ?
C11E H11E 0.9500 . ?
C12E C13E 1.340(13) . ?
C13E H13E 0.9500 . ?
C14E H14M 0.9800 . ?
C14E H14N 0.9800 . ?
C14E H14O 0.9800 . ?
C15E C20E 1.506(14) . ?
C15E C16E 1.514(15) . ?
C15E H15E 1.0000 . ?
C16E C17E 1.582(15) . ?
C16E H16I 0.9900 . ?
C16E H16J 0.9900 . ?
C17E C18E 1.452(15) . ?
C17E H17I 0.9900 . ?
C17E H17J 0.9900 . ?
C18E C19E 1.467(16) . ?
C18E H18I 0.9900 . ?
C18E H18J 0.9900 . ?
C19E C20E 1.578(15) . ?
C19E H19I 0.9900 . ?
C19E H19J 0.9900 . ?
C20E H20G 0.9900 . ?
C20E H20H 0.9900 . ?
N1F C2F 1.306(12) . ?
N1F C6F 1.396(13) . ?
C2F C3F 1.379(14) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.431(15) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.430(14) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.382(14) . ?
C5F Si7F 1.830(13) . ?
C6F H6F 0.9500 . ?
Si7F C14F 1.837(11) . ?
Si7F C15F 1.893(11) . ?
Si7F C12F 1.894(13) . ?
N8F C9F 1.329(13) . ?
N8F C13F 1.368(12) . ?
C9F C10F 1.386(15) . ?
C9F H9F 0.9500 . ?
C10F C11F 1.398(15) . ?
C10F H10F 0.9500 . ?
C11F C12F 1.410(14) . ?
C11F H11F 0.9500 . ?
C12F C13F 1.403(14) . ?
C13F H13F 0.9500 . ?
C14F H14P 0.9800 . ?
C14F H14Q 0.9800 . ?
C14F H14R 0.9800 . ?
C15F C20F 1.510(14) . ?
C15F C16F 1.628(15) . ?
C15F H15F 1.0000 . ?
C16F C17F 1.533(14) . ?
C16F H16K 0.9900 . ?
C16F H16L 0.9900 . ?
C17F C18F 1.463(15) . ?
C17F H17K 0.9900 . ?
C17F H17L 0.9900 . ?
C18F C19F 1.533(16) . ?
C18F H18K 0.9900 . ?
C18F H18L 0.9900 . ?
C19F C20F 1.639(15) . ?
C19F H19K 0.9900 . ?
C19F H19L 0.9900 . ?
C20F H20I 0.9900 . ?
C20F H20J 0.9900 . ?
N1G C2G 1.306(13) . ?
N1G C6G 1.316(12) . ?
C2G C3G 1.383(14) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.352(15) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.361(15) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.459(15) . ?
C5G Si7G 1.931(14) . ?
C6G H6G 0.9500 . ?
Si7G C15G 1.868(15) . ?
Si7G C14G 1.868(12) . ?
Si7G C12G 1.867(14) . ?
N8G C9G 1.267(13) . ?
N8G C13G 1.360(13) . ?
C9G C10G 1.457(17) . ?
C9G H9G 0.9500 . ?
C10G C11G 1.384(16) . ?
C10G H10G 0.9500 . ?
C11G C12G 1.375(15) . ?
C11G H11G 0.9500 . ?
C12G C13G 1.359(15) . ?
C13G H13G 0.9500 . ?
C14G H14S 0.9800 . ?
C14G H14T 0.9800 . ?
C14G H14U 0.9800 . ?
C15G C20G 1.436(16) . ?
C15G C16G 1.483(17) . ?
C15G H15G 1.0000 . ?
C16G C17G 1.543(16) . ?
C16G H16M 0.9900 . ?
C16G H16N 0.9900 . ?
C17G C18G 1.404(17) . ?
C17G H17M 0.9900 . ?
C17G H17N 0.9900 . ?
C18G C19G 1.524(19) . ?
C18G H18M 0.9900 . ?
C18G H18N 0.9900 . ?
C19G C20G 1.589(16) . ?
C19G H19M 0.9900 . ?
C19G H19N 0.9900 . ?
C20G H20K 0.9900 . ?
C20G H20L 0.9900 . ?
N1H C2H 1.297(14) . ?
N1H C6H 1.328(13) . ?
C2H C3H 1.363(15) . ?
C2H H2H 0.9500 . ?
C3H C4H 1.389(15) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.351(16) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.367(15) . ?
C5H Si7H 1.845(14) . ?
C6H H6H 0.9500 . ?
Si7H C12H 1.821(14) . ?
Si7H C15H 1.846(15) . ?
Si7H C14H 1.923(12) . ?
N8H C13H 1.328(13) . ?
N8H C9H 1.348(13) . ?
C9H C10H 1.359(14) . ?
C9H H9H 0.9500 . ?
C10H C11H 1.373(15) . ?
C10H H10H 0.9500 . ?
C11H C12H 1.392(15) . ?
C11H H11H 0.9500 . ?
C12H C13H 1.392(14) . ?
C13H H13H 0.9500 . ?
C14H H14V 0.9800 . ?
C14H H14W 0.9800 . ?
C14H H14$ 0.9800 . ?
C15H C16H 1.470(17) . ?
C15H C20H 1.472(17) . ?
C15H H15H 1.0000 . ?
C16H C17H 1.563(18) . ?
C16H H16O 0.9900 . ?
C16H H16P 0.9900 . ?
C17H C18H 1.520(18) . ?
C17H H17O 0.9900 . ?
C17H H17P 0.9900 . ?
C18H C19H 1.540(18) . ?
C18H H18O 0.9900 . ?
C18H H18P 0.9900 . ?
C19H C20H 1.694(19) . ?
C19H H19O 0.9900 . ?
C19H H19P 0.9900 . ?
C20H H20M 0.9900 . ?
C20H H20N 0.9900 . ?
Cl1K O4K 1.489(8) . ?
Cl1K O3K 1.493(8) . ?
Cl1K O5K 1.500(8) . ?
Cl1K O2K 1.507(8) . ?
Cl1L O4L 1.433(15) . ?
Cl1L O2L 1.439(15) . ?
Cl1L O5L 1.473(15) . ?
Cl1L O3L 1.484(15) . ?
Cl1M O2M 1.411(15) . ?
Cl1M O5M 1.445(15) . ?
Cl1M O4M 1.462(15) . ?
Cl1M O3M 1.503(15) . ?
Cl1O O4O 1.402(15) . ?
Cl1O O5O 1.453(15) . ?
Cl1O O2O 1.462(15) . ?
Cl1O O3O 1.496(15) . ?
Cl1P O4P 1.425(15) . ?
Cl1P O5P 1.437(15) . ?
Cl1P O2P 1.452(15) . ?
Cl1P O3P 1.494(15) . ?
Cl1Q O2Q 1.419(16) . ?
Cl1Q O4Q 1.441(16) . ?
Cl1Q O5Q 1.471(16) . ?
Cl1Q O3Q 1.503(16) . ?
Cl6K O8K 1.480(8) . ?
Cl6K O9K 1.490(8) . ?
Cl6K O7K 1.512(8) . ?
Cl6K O10K 1.531(8) . ?
Cl6L O8L 1.445(14) . ?
Cl6L O7L 1.482(15) . ?
Cl6L O10L 1.505(15) . ?
Cl6L O9L 1.513(15) . ?
Cl6M O8M 1.438(15) . ?
Cl6M O10M 1.472(16) . ?
Cl6M O7M 1.522(15) . ?
Cl6M O9M 1.510(15) . ?
Cl6O O8O 1.446(15) . ?
Cl6O O10O 1.481(16) . ?
Cl6O O7O 1.483(15) . ?
Cl6O O9O 1.487(16) . ?
Cl6P O8P 1.443(15) . ?
Cl6P O10P 1.484(15) . ?
Cl6P O7P 1.513(15) . ?
Cl6P O9P 1.526(15) . ?
Cl6Q O8Q 1.466(16) . ?
Cl6Q O7Q 1.479(16) . ?
Cl6Q O10Q 1.490(17) . ?
Cl6Q O9Q 1.506(16) . ?
Cl1N O2N 1.359(13) . ?
Cl1N O4N 1.380(14) . ?
Cl1N O3N 1.501(13) . ?
Cl1N O5N 1.538(14) . ?
Cl6N O8N 1.456(16) . ?
Cl6N O10N 1.474(17) . ?
Cl6N O7N 1.479(17) . ?
Cl6N O9N 1.487(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 N1D 175.9(4) . . ?
N1A Pd1 N1B 92.4(4) . . ?
N1D Pd1 N1B 91.6(4) . . ?
N1A Pd1 N1C 87.3(4) . . ?
N1D Pd1 N1C 88.8(4) . . ?
N1B Pd1 N1C 179.1(4) . . ?
N8A Pd2 N1E 177.8(4) . . ?
N8A Pd2 N1F 91.1(4) . . ?
N1E Pd2 N1F 88.9(4) . . ?
N8A Pd2 N8B 91.5(4) . . ?
N1E Pd2 N8B 88.7(4) . . ?
N1F Pd2 N8B 175.1(4) . . ?
N1H Pd3 N1G 92.1(4) . . ?
N1H Pd3 N8F 178.0(4) . . ?
N1G Pd3 N8F 87.8(4) . . ?
N1H Pd3 N8E 91.8(4) . . ?
N1G Pd3 N8E 175.3(4) . . ?
N8F Pd3 N8E 88.4(4) . . ?
N8D Pd4 N8H 89.2(4) . . ?
N8D Pd4 N8C 87.1(4) . . ?
N8H Pd4 N8C 175.9(4) . . ?
N8D Pd4 N8G 177.1(5) . . ?
N8H Pd4 N8G 91.0(4) . . ?
N8C Pd4 N8G 92.8(4) . . ?
C2A N1A C6A 117.5(11) . . ?
C2A N1A Pd1 118.6(9) . . ?
C6A N1A Pd1 123.6(8) . . ?
N1A C2A C3A 123.0(13) . . ?
N1A C2A H2A 118.5 . . ?
C3A C2A H2A 118.5 . . ?
C4A C3A C2A 116.1(13) . . ?
C4A C3A H3A 122.0 . . ?
C2A C3A H3A 122.0 . . ?
C5A C4A C3A 122.8(13) . . ?
C5A C4A H4A 118.6 . . ?
C3A C4A H4A 118.6 . . ?
C4A C5A C6A 114.7(13) . . ?
C4A C5A Si7A 123.1(11) . . ?
C6A C5A Si7A 122.2(10) . . ?
N1A C6A C5A 125.5(12) . . ?
N1A C6A H6A 117.2 . . ?
C5A C6A H6A 117.2 . . ?
C12A Si7A C5A 105.5(6) . . ?
C12A Si7A C14A 110.1(6) . . ?
C5A Si7A C14A 107.7(6) . . ?
C12A Si7A C15A 110.5(6) . . ?
C5A Si7A C15A 108.2(6) . . ?
C14A Si7A C15A 114.3(6) . . ?
C9A N8A C13A 113.7(11) . . ?
C9A N8A Pd2 126.4(9) . . ?
C13A N8A Pd2 119.9(8) . . ?
N8A C9A C10A 127.4(13) . . ?
N8A C9A H9A 116.3 . . ?
C10A C9A H9A 116.3 . . ?
C11A C10A C9A 116.9(14) . . ?
C11A C10A H10A 121.6 . . ?
C9A C10A H10A 121.6 . . ?
C10A C11A C12A 123.2(13) . . ?
C10A C11A H11A 118.4 . . ?
C12A C11A H11A 118.4 . . ?
C13A C12A C11A 112.7(12) . . ?
C13A C12A Si7A 123.5(10) . . ?
C11A C12A Si7A 123.3(11) . . ?
C12A C13A N8A 126.0(11) . . ?
C12A C13A H13A 117.0 . . ?
N8A C13A H13A 117.0 . . ?
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 111.1(12) . . ?
C20A C15A Si7A 110.2(11) . . ?
C16A C15A Si7A 110.1(10) . . ?
C20A C15A H15A 108.5 . . ?
C16A C15A H15A 108.5 . . ?
Si7A C15A H15A 108.5 . . ?
C15A C16A C17A 110.5(12) . . ?
C15A C16A H16A 109.6 . . ?
C17A C16A H16A 109.6 . . ?
C15A C16A H16B 109.6 . . ?
C17A C16A H16B 109.6 . . ?
H16A C16A H16B 108.1 . . ?
C18A C17A C16A 111.4(14) . . ?
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 . . ?
C17A C18A C19A 106.7(13) . . ?
C17A C18A H18A 110.4 . . ?
C19A C18A H18A 110.4 . . ?
C17A C18A H18B 110.4 . . ?
C19A C18A H18B 110.4 . . ?
H18A C18A H18B 108.6 . . ?
C18A C19A C20A 108.5(13) . . ?
C18A C19A H19A 110.0 . . ?
C20A C19A H19A 110.0 . . ?
C18A C19A H19B 110.0 . . ?
C20A C19A H19B 110.0 . . ?
H19A C19A H19B 108.4 . . ?
C15A C20A C19A 111.7(13) . . ?
C15A C20A H20A 109.3 . . ?
C19A C20A H20A 109.3 . . ?
C15A C20A H20B 109.3 . . ?
C19A C20A H20B 109.3 . . ?
H20A C20A H20B 107.9 . . ?
C2B N1B C6B 118.0(13) . . ?
C2B N1B Pd1 119.9(10) . . ?
C6B N1B Pd1 122.1(10) . . ?
N1B C2B C3B 121.9(14) . . ?
N1B C2B H2B 119.0 . . ?
C3B C2B H2B 119.1 . . ?
C2B C3B C4B 116.9(14) . . ?
C2B C3B H3B 121.5 . . ?
C4B C3B H3B 121.5 . . ?
C5B C4B C3B 118.6(14) . . ?
C5B C4B H4B 120.7 . . ?
C3B C4B H4B 120.7 . . ?
C6B C5B C4B 119.4(14) . . ?
C6B C5B Si7B 126.3(12) . . ?
C4B C5B Si7B 114.2(11) . . ?
C5B C6B N1B 125.2(13) . . ?
C5B C6B H6B 117.4 . . ?
N1B C6B H6B 117.4 . . ?
C15B Si7B C14B 109.1(5) . . ?
C15B Si7B C5B 112.1(6) . . ?
C14B Si7B C5B 112.5(6) . . ?
C15B Si7B C12B 105.2(6) . . ?
C14B Si7B C12B 108.1(5) . . ?
C5B Si7B C12B 109.6(5) . . ?
C9B N8B C13B 120.9(11) . . ?
C9B N8B Pd2 119.2(9) . . ?
C13B N8B Pd2 119.9(8) . . ?
N8B C9B C10B 120.6(13) . . ?
N8B C9B H9B 119.7 . . ?
C10B C9B H9B 119.7 . . ?
C9B C10B C11B 121.8(13) . . ?
C9B C10B H10B 119.1 . . ?
C11B C10B H10B 119.1 . . ?
C12B C11B C10B 118.3(12) . . ?
C12B C11B H11B 120.9 . . ?
C10B C11B H11B 120.9 . . ?
C11B C12B C13B 118.7(12) . . ?
C11B C12B Si7B 121.0(10) . . ?
C13B C12B Si7B 120.1(9) . . ?
N8B C13B C12B 119.6(11) . . ?
N8B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
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 109.4(12) . . ?
C20B C15B Si7B 118.9(9) . . ?
C16B C15B Si7B 114.9(10) . . ?
C20B C15B H15B 103.9 . . ?
C16B C15B H15B 103.9 . . ?
Si7B C15B H15B 103.9 . . ?
C15B C16B C17B 110.9(12) . . ?
C15B C16B H16C 109.5 . . ?
C17B C16B H16C 109.5 . . ?
C15B C16B H16D 109.5 . . ?
C17B C16B H16D 109.5 . . ?
H16C C16B H16D 108.0 . . ?
C18B C17B C16B 111.8(14) . . ?
C18B C17B H17C 109.3 . . ?
C16B C17B H17C 109.3 . . ?
C18B C17B H17D 109.3 . . ?
C16B C17B H17D 109.3 . . ?
H17C C17B H17D 107.9 . . ?
C17B C18B C19B 108.3(14) . . ?
C17B C18B H18C 110.0 . . ?
C19B C18B H18C 110.0 . . ?
C17B C18B H18D 110.0 . . ?
C19B C18B H18D 110.0 . . ?
H18C C18B H18D 108.4 . . ?
C20B C19B C18B 111.7(13) . . ?
C20B C19B H19C 109.3 . . ?
C18B C19B H19C 109.3 . . ?
C20B C19B H19D 109.3 . . ?
C18B C19B H19D 109.3 . . ?
H19C C19B H19D 107.9 . . ?
C15B C20B C19B 111.8(11) . . ?
C15B C20B H20C 109.2 . . ?
C19B C20B H20C 109.2 . . ?
C15B C20B H20D 109.2 . . ?
C19B C20B H20D 109.2 . . ?
H20C C20B H20D 107.9 . . ?
C2C N1C C6C 117.9(12) . . ?
C2C N1C Pd1 122.4(9) . . ?
C6C N1C Pd1 119.5(9) . . ?
N1C C2C C3C 124.0(13) . . ?
N1C C2C H2C 118.0 . . ?
C3C C2C H2C 118.0 . . ?
C2C C3C C4C 117.8(14) . . ?
C2C C3C H3C 121.1 . . ?
C4C C3C H3C 121.1 . . ?
C3C C4C C5C 120.8(13) . . ?
C3C C4C H4C 119.6 . . ?
C5C C4C H4C 119.6 . . ?
C6C C5C C4C 115.6(12) . . ?
C6C C5C Si7C 121.5(11) . . ?
C4C C5C Si7C 122.7(10) . . ?
N1C C6C C5C 123.5(13) . . ?
N1C C6C H6C 118.3 . . ?
C5C C6C H6C 118.3 . . ?
C14C Si7C C15C 116.6(6) . . ?
C14C Si7C C5C 109.5(6) . . ?
C15C Si7C C5C 105.5(6) . . ?
C14C Si7C C12C 107.4(6) . . ?
C15C Si7C C12C 110.7(6) . . ?
C5C Si7C C12C 106.8(6) . . ?
C13C N8C C9C 118.3(12) . . ?
C13C N8C Pd4 121.7(9) . . ?
C9C N8C Pd4 118.3(9) . . ?
N8C C9C C10C 121.8(13) . . ?
N8C C9C H9C 119.1 . . ?
C10C C9C H9C 119.1 . . ?
C11C C10C C9C 119.0(13) . . ?
C11C C10C H10C 120.5 . . ?
C9C C10C H10C 120.5 . . ?
C10C C11C C12C 119.3(13) . . ?
C10C C11C H11C 120.4 . . ?
C12C C11C H11C 120.4 . . ?
C11C C12C C13C 116.1(12) . . ?
C11C C12C Si7C 122.9(10) . . ?
C13C C12C Si7C 120.8(10) . . ?
N8C C13C C12C 125.4(12) . . ?
N8C C13C H13C 117.3 . . ?
C12C C13C H13C 117.3 . . ?
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 107.9(10) . . ?
C16C C15C Si7C 116.1(9) . . ?
C20C C15C Si7C 111.9(8) . . ?
C16C C15C H15C 106.8 . . ?
C20C C15C H15C 106.8 . . ?
Si7C C15C H15C 106.8 . . ?
C17C C16C C15C 113.0(11) . . ?
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 117.1(13) . . ?
C18C C17C H17E 108.0 . . ?
C16C C17C H17E 108.0 . . ?
C18C C17C H17F 108.0 . . ?
C16C C17C H17F 108.0 . . ?
H17E C17C H17F 107.3 . . ?
C17C C18C C19C 111.4(12) . . ?
C17C C18C H18E 109.4 . . ?
C19C C18C H18E 109.4 . . ?
C17C C18C H18F 109.4 . . ?
C19C C18C H18F 109.4 . . ?
H18E C18C H18F 108.0 . . ?
C18C C19C C20C 113.6(12) . . ?
C18C C19C H19E 108.8 . . ?
C20C C19C H19E 108.8 . . ?
C18C C19C H19F 108.8 . . ?
C20C C19C H19F 108.8 . . ?
H19E C19C H19F 107.7 . . ?
C19C C20C C15C 111.5(11) . . ?
C19C C20C H20X 109.3 . . ?
C15C C20C H20X 109.3 . . ?
C19C C20C H20Y 109.3 . . ?
C15C C20C H20Y 109.3 . . ?
H20X C20C H20Y 108.0 . . ?
C2D N1D C6D 118.9(11) . . ?
C2D N1D Pd1 119.6(9) . . ?
C6D N1D Pd1 121.1(8) . . ?
N1D C2D C3D 122.9(13) . . ?
N1D C2D H2D 118.6 . . ?
C3D C2D H2D 118.6 . . ?
C4D C3D C2D 118.3(13) . . ?
C4D C3D H3D 120.8 . . ?
C2D C3D H3D 120.8 . . ?
C5D C4D C3D 117.8(12) . . ?
C5D C4D H4D 121.1 . . ?
C3D C4D H4D 121.1 . . ?
C4D C5D C6D 117.9(12) . . ?
C4D C5D Si7D 122.7(10) . . ?
C6D C5D Si7D 119.4(10) . . ?
N1D C6D C5D 123.4(12) . . ?
N1D C6D H6D 118.3 . . ?
C5D C6D H6D 118.3 . . ?
C12D Si7D C5D 105.7(5) . . ?
C12D Si7D C15D 106.6(6) . . ?
C5D Si7D C15D 111.8(6) . . ?
C12D Si7D C14D 110.5(5) . . ?
C5D Si7D C14D 109.0(6) . . ?
C15D Si7D C14D 113.0(6) . . ?
C9D N8D C13D 117.8(12) . . ?
C9D N8D Pd4 121.7(10) . . ?
C13D N8D Pd4 120.6(9) . . ?
N8D C9D C10D 123.1(13) . . ?
N8D C9D H9D 118.5 . . ?
C10D C9D H9D 118.5 . . ?
C11D C10D C9D 118.5(13) . . ?
C11D C10D H10D 120.8 . . ?
C9D C10D H10D 120.8 . . ?
C10D C11D C12D 120.8(13) . . ?
C10D C11D H11D 119.6 . . ?
C12D C11D H11D 119.6 . . ?
C11D C12D C13D 113.9(12) . . ?
C11D C12D Si7D 123.4(10) . . ?
C13D C12D Si7D 122.0(10) . . ?
N8D C13D C12D 125.8(12) . . ?
N8D C13D H13D 117.1 . . ?
C12D C13D H13D 117.1 . . ?
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 . . ?
C20D C15D C16D 107.8(12) . . ?
C20D C15D Si7D 111.8(10) . . ?
C16D C15D Si7D 109.4(9) . . ?
C20D C15D H15D 109.3 . . ?
C16D C15D H15D 109.3 . . ?
Si7D C15D H15D 109.3 . . ?
C15D C16D C17D 110.0(11) . . ?
C15D C16D H16G 109.7 . . ?
C17D C16D H16G 109.7 . . ?
C15D C16D H16H 109.7 . . ?
C17D C16D H16H 109.7 . . ?
H16G C16D H16H 108.2 . . ?
C18D C17D C16D 105.7(13) . . ?
C18D C17D H17G 110.6 . . ?
C16D C17D H17G 110.6 . . ?
C18D C17D H17H 110.6 . . ?
C16D C17D H17H 110.6 . . ?
H17G C17D H17H 108.7 . . ?
C19D C18D C17D 111.3(13) . . ?
C19D C18D H18G 109.4 . . ?
C17D C18D H18G 109.4 . . ?
C19D C18D H18H 109.4 . . ?
C17D C18D H18H 109.4 . . ?
H18G C18D H18H 108.0 . . ?
C18D C19D C20D 110.2(12) . . ?
C18D C19D H19G 109.6 . . ?
C20D C19D H19G 109.6 . . ?
C18D C19D H19H 109.6 . . ?
C20D C19D H19H 109.6 . . ?
H19G C19D H19H 108.1 . . ?
C15D C20D C19D 112.2(12) . . ?
C15D C20D H20E 109.2 . . ?
C19D C20D H20E 109.2 . . ?
C15D C20D H20F 109.2 . . ?
C19D C20D H20F 109.2 . . ?
H20E C20D H20F 107.9 . . ?
C2E N1E C6E 118.5(11) . . ?
C2E N1E Pd2 125.5(9) . . ?
C6E N1E Pd2 115.9(8) . . ?
N1E C2E C3E 125.0(13) . . ?
N1E C2E H2E 117.5 . . ?
C3E C2E H2E 117.5 . . ?
C2E C3E C4E 117.4(13) . . ?
C2E C3E H3E 121.3 . . ?
C4E C3E H3E 121.3 . . ?
C3E C4E C5E 120.7(12) . . ?
C3E C4E H4E 119.6 . . ?
C5E C4E H4E 119.6 . . ?
C6E C5E C4E 118.8(12) . . ?
C6E C5E Si7E 121.2(10) . . ?
C4E C5E Si7E 120.0(10) . . ?
C5E C6E N1E 119.4(12) . . ?
C5E C6E H6E 120.3 . . ?
N1E C6E H6E 120.3 . . ?
C12E Si7E C14E 107.4(5) . . ?
C12E Si7E C15E 113.1(6) . . ?
C14E Si7E C15E 113.7(6) . . ?
C12E Si7E C5E 106.7(5) . . ?
C14E Si7E C5E 109.2(5) . . ?
C15E Si7E C5E 106.5(5) . . ?
C9E N8E C13E 118.0(11) . . ?
C9E N8E Pd3 121.1(9) . . ?
C13E N8E Pd3 120.5(8) . . ?
N8E C9E C10E 122.2(13) . . ?
N8E C9E H9E 118.9 . . ?
C10E C9E H9E 118.9 . . ?
C11E C10E C9E 116.5(13) . . ?
C11E C10E H10E 121.7 . . ?
C9E C10E H10E 121.7 . . ?
C10E C11E C12E 126.9(13) . . ?
C10E C11E H11E 116.5 . . ?
C12E C11E H11E 116.5 . . ?
C13E C12E C11E 111.0(11) . . ?
C13E C12E Si7E 121.5(10) . . ?
C11E C12E Si7E 127.5(9) . . ?
C12E C13E N8E 125.3(11) . . ?
C12E C13E H13E 117.3 . . ?
N8E C13E H13E 117.3 . . ?
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 . . ?
C20E C15E C16E 110.9(11) . . ?
C20E C15E Si7E 114.0(9) . . ?
C16E C15E Si7E 112.2(8) . . ?
C20E C15E H15E 106.4 . . ?
C16E C15E H15E 106.4 . . ?
Si7E C15E H15E 106.4 . . ?
C15E C16E C17E 112.9(11) . . ?
C15E C16E H16I 109.0 . . ?
C17E C16E H16I 109.0 . . ?
C15E C16E H16J 109.0 . . ?
C17E C16E H16J 109.0 . . ?
H16I C16E H16J 107.8 . . ?
C18E C17E C16E 109.1(12) . . ?
C18E C17E H17I 109.9 . . ?
C16E C17E H17I 109.9 . . ?
C18E C17E H17J 109.9 . . ?
C16E C17E H17J 109.9 . . ?
H17I C17E H17J 108.3 . . ?
C17E C18E C19E 113.7(13) . . ?
C17E C18E H18I 108.8 . . ?
C19E C18E H18I 108.8 . . ?
C17E C18E H18J 108.8 . . ?
C19E C18E H18J 108.8 . . ?
H18I C18E H18J 107.7 . . ?
C18E C19E C20E 111.9(12) . . ?
C18E C19E H19I 109.2 . . ?
C20E C19E H19I 109.2 . . ?
C18E C19E H19J 109.2 . . ?
C20E C19E H19J 109.2 . . ?
H19I C19E H19J 107.9 . . ?
C15E C20E C19E 110.5(10) . . ?
C15E C20E H20G 109.5 . . ?
C19E C20E H20G 109.5 . . ?
C15E C20E H20H 109.5 . . ?
C19E C20E H20H 109.5 . . ?
H20G C20E H20H 108.1 . . ?
C2F N1F C6F 121.8(11) . . ?
C2F N1F Pd2 119.9(9) . . ?
C6F N1F Pd2 117.6(8) . . ?
N1F C2F C3F 121.5(13) . . ?
N1F C2F H2F 119.3 . . ?
C3F C2F H2F 119.3 . . ?
C2F C3F C4F 118.3(13) . . ?
C2F C3F H3F 120.8 . . ?
C4F C3F H3F 120.8 . . ?
C5F C4F C3F 120.6(12) . . ?
C5F C4F H4F 119.7 . . ?
C3F C4F H4F 119.7 . . ?
C6F C5F C4F 115.8(12) . . ?
C6F C5F Si7F 121.0(10) . . ?
C4F C5F Si7F 123.1(10) . . ?
C5F C6F N1F 121.9(12) . . ?
C5F C6F H6F 119.1 . . ?
N1F C6F H6F 119.1 . . ?
C5F Si7F C14F 107.3(5) . . ?
C5F Si7F C15F 112.4(6) . . ?
C14F Si7F C15F 115.4(5) . . ?
C5F Si7F C12F 104.6(5) . . ?
C14F Si7F C12F 109.1(5) . . ?
C15F Si7F C12F 107.5(5) . . ?
C9F N8F C13F 119.5(12) . . ?
C9F N8F Pd3 122.3(10) . . ?
C13F N8F Pd3 118.2(9) . . ?
N8F C9F C10F 125.0(13) . . ?
N8F C9F H9F 117.5 . . ?
C10F C9F H9F 117.5 . . ?
C9F C10F C11F 115.4(13) . . ?
C9F C10F H10F 122.3 . . ?
C11F C10F H10F 122.3 . . ?
C10F C11F C12F 121.9(13) . . ?
C10F C11F H11F 119.1 . . ?
C12F C11F H11F 119.1 . . ?
C13F C12F C11F 117.5(12) . . ?
C13F C12F Si7F 118.8(10) . . ?
C11F C12F Si7F 123.6(11) . . ?
N8F C13F C12F 120.6(12) . . ?
N8F C13F H13F 119.7 . . ?
C12F C13F H13F 119.7 . . ?
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 . . ?
C20F C15F C16F 114.5(11) . . ?
C20F C15F Si7F 111.0(9) . . ?
C16F C15F Si7F 108.7(8) . . ?
C20F C15F H15F 107.4 . . ?
C16F C15F H15F 107.4 . . ?
Si7F C15F H15F 107.4 . . ?
C17F C16F C15F 108.9(10) . . ?
C17F C16F H16K 109.9 . . ?
C15F C16F H16K 109.9 . . ?
C17F C16F H16L 109.9 . . ?
C15F C16F H16L 109.9 . . ?
H16K C16F H16L 108.3 . . ?
C18F C17F C16F 115.2(12) . . ?
C18F C17F H17K 108.5 . . ?
C16F C17F H17K 108.5 . . ?
C18F C17F H17L 108.5 . . ?
C16F C17F H17L 108.5 . . ?
H17K C17F H17L 107.5 . . ?
C17F C18F C19F 111.0(13) . . ?
C17F C18F H18K 109.4 . . ?
C19F C18F H18K 109.4 . . ?
C17F C18F H18L 109.4 . . ?
C19F C18F H18L 109.4 . . ?
H18K C18F H18L 108.0 . . ?
C18F C19F C20F 114.4(11) . . ?
C18F C19F H19K 108.7 . . ?
C20F C19F H19K 108.7 . . ?
C18F C19F H19L 108.7 . . ?
C20F C19F H19L 108.7 . . ?
H19K C19F H19L 107.6 . . ?
C15F C20F C19F 106.6(10) . . ?
C15F C20F H20I 110.4 . . ?
C19F C20F H20I 110.4 . . ?
C15F C20F H20J 110.4 . . ?
C19F C20F H20J 110.4 . . ?
H20I C20F H20J 108.6 . . ?
C2G N1G C6G 121.2(12) . . ?
C2G N1G Pd3 120.0(10) . . ?
C6G N1G Pd3 118.8(9) . . ?
N1G C2G C3G 123.3(14) . . ?
N1G C2G H2G 118.4 . . ?
C3G C2G H2G 118.4 . . ?
C4G C3G C2G 117.7(14) . . ?
C4G C3G H3G 121.2 . . ?
C2G C3G H3G 121.2 . . ?
C3G C4G C5G 121.1(14) . . ?
C3G C4G H4G 119.5 . . ?
C5G C4G H4G 119.5 . . ?
C4G C5G C6G 118.0(13) . . ?
C4G C5G Si7G 122.1(11) . . ?
C6G C5G Si7G 119.7(10) . . ?
N1G C6G C5G 118.6(12) . . ?
N1G C6G H6G 120.7 . . ?
C5G C6G H6G 120.7 . . ?
C15G Si7G C14G 110.6(6) . . ?
C15G Si7G C12G 111.2(7) . . ?
C14G Si7G C12G 110.4(6) . . ?
C15G Si7G C5G 107.8(6) . . ?
C14G Si7G C5G 106.8(6) . . ?
C12G Si7G C5G 109.9(6) . . ?
C9G N8G C13G 121.1(14) . . ?
C9G N8G Pd4 119.6(11) . . ?
C13G N8G Pd4 119.3(10) . . ?
N8G C9G C10G 119.3(15) . . ?
N8G C9G H9G 120.4 . . ?
C10G C9G H9G 120.4 . . ?
C11G C10G C9G 120.7(15) . . ?
C11G C10G H10G 119.6 . . ?
C9G C10G H10G 119.6 . . ?
C12G C11G C10G 116.0(15) . . ?
C12G C11G H11G 122.0 . . ?
C10G C11G H11G 122.0 . . ?
C13G C12G C11G 121.1(14) . . ?
C13G C12G Si7G 125.0(12) . . ?
C11G C12G Si7G 113.8(12) . . ?
N8G C13G C12G 121.8(14) . . ?
N8G C13G H13G 119.1 . . ?
C12G C13G H13G 119.1 . . ?
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 . . ?
C20G C15G C16G 108.7(15) . . ?
C20G C15G Si7G 118.4(11) . . ?
C16G C15G Si7G 115.0(11) . . ?
C20G C15G H15G 104.4 . . ?
C16G C15G H15G 104.4 . . ?
Si7G C15G H15G 104.4 . . ?
C15G C16G C17G 113.0(14) . . ?
C15G C16G H16M 109.0 . . ?
C17G C16G H16M 109.0 . . ?
C15G C16G H16N 109.0 . . ?
C17G C16G H16N 109.0 . . ?
H16M C16G H16N 107.8 . . ?
C18G C17G C16G 105.2(14) . . ?
C18G C17G H17M 110.7 . . ?
C16G C17G H17M 110.7 . . ?
C18G C17G H17N 110.7 . . ?
C16G C17G H17N 110.7 . . ?
H17M C17G H17N 108.8 . . ?
C17G C18G C19G 114.9(17) . . ?
C17G C18G H18M 108.6 . . ?
C19G C18G H18M 108.6 . . ?
C17G C18G H18N 108.6 . . ?
C19G C18G H18N 108.6 . . ?
H18M C18G H18N 107.5 . . ?
C18G C19G C20G 102.5(14) . . ?
C18G C19G H19M 111.3 . . ?
C20G C19G H19M 111.3 . . ?
C18G C19G H19N 111.3 . . ?
C20G C19G H19N 111.3 . . ?
H19M C19G H19N 109.2 . . ?
C15G C20G C19G 109.2(13) . . ?
C15G C20G H20K 109.8 . . ?
C19G C20G H20K 109.8 . . ?
C15G C20G H20L 109.8 . . ?
C19G C20G H20L 109.8 . . ?
H20K C20G H20L 108.3 . . ?
C2H N1H C6H 115.7(13) . . ?
C2H N1H Pd3 121.3(11) . . ?
C6H N1H Pd3 122.9(10) . . ?
N1H C2H C3H 122.6(15) . . ?
N1H C2H H2H 118.7 . . ?
C3H C2H H2H 118.7 . . ?
C2H C3H C4H 117.3(15) . . ?
C2H C3H H3H 121.3 . . ?
C4H C3H H3H 121.3 . . ?
C5H C4H C3H 123.7(15) . . ?
C5H C4H H4H 118.2 . . ?
C3H C4H H4H 118.2 . . ?
C4H C5H C6H 110.9(14) . . ?
C4H C5H Si7H 123.4(12) . . ?
C6H C5H Si7H 125.6(12) . . ?
N1H C6H C5H 129.6(14) . . ?
N1H C6H H6H 115.2 . . ?
C5H C6H H6H 115.2 . . ?
C12H Si7H C15H 106.0(7) . . ?
C12H Si7H C5H 107.4(6) . . ?
C15H Si7H C5H 111.5(7) . . ?
C12H Si7H C14H 112.6(6) . . ?
C15H Si7H C14H 112.1(7) . . ?
C5H Si7H C14H 107.3(6) . . ?
C13H N8H C9H 117.5(12) . . ?
C13H N8H Pd4 123.2(10) . . ?
C9H N8H Pd4 119.2(10) . . ?
N8H C9H C10H 120.8(14) . . ?
N8H C9H H9H 119.6 . . ?
C10H C9H H9H 119.6 . . ?
C9H C10H C11H 118.0(14) . . ?
C9H C10H H10H 121.0 . . ?
C11H C10H H10H 121.0 . . ?
C10H C11H C12H 124.8(14) . . ?
C10H C11H H11H 117.6 . . ?
C12H C11H H11H 117.6 . . ?
C11H C12H C13H 110.3(13) . . ?
C11H C12H Si7H 123.7(11) . . ?
C13H C12H Si7H 126.0(11) . . ?
N8H C13H C12H 127.9(13) . . ?
N8H C13H H13H 116.1 . . ?
C12H C13H H13H 116.1 . . ?
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 106.9(13) . . ?
C16H C15H Si7H 115.8(12) . . ?
C20H C15H Si7H 108.0(12) . . ?
C16H C15H H15H 108.7 . . ?
C20H C15H H15H 108.7 . . ?
Si7H C15H H15H 108.7 . . ?
C15H C16H C17H 113.4(14) . . ?
C15H C16H H16O 108.9 . . ?
C17H C16H H16O 108.9 . . ?
C15H C16H H16P 108.9 . . ?
C17H C16H H16P 108.9 . . ?
H16O C16H H16P 107.7 . . ?
C18H C17H C16H 109.9(15) . . ?
C18H C17H H17O 109.7 . . ?
C16H C17H H17O 109.7 . . ?
C18H C17H H17P 109.7 . . ?
C16H C17H H17P 109.7 . . ?
H17O C17H H17P 108.2 . . ?
C17H C18H C19H 105.0(14) . . ?
C17H C18H H18O 110.8 . . ?
C19H C18H H18O 110.8 . . ?
C17H C18H H18P 110.8 . . ?
C19H C18H H18P 110.8 . . ?
H18O C18H H18P 108.8 . . ?
C18H C19H C20H 105.4(14) . . ?
C18H C19H H19O 110.7 . . ?
C20H C19H H19O 110.7 . . ?
C18H C19H H19P 110.7 . . ?
C20H C19H H19P 110.7 . . ?
H19O C19H H19P 108.8 . . ?
C15H C20H C19H 110.5(14) . . ?
C15H C20H H20M 109.6 . . ?
C19H C20H H20M 109.6 . . ?
C15H C20H H20N 109.6 . . ?
C19H C20H H20N 109.6 . . ?
H20M C20H H20N 108.1 . . ?
O4K Cl1K O3K 110.9(6) . . ?
O4K Cl1K O5K 108.7(7) . . ?
O3K Cl1K O5K 108.8(10) . . ?
O4K Cl1K O2K 110.1(7) . . ?
O3K Cl1K O2K 108.8(7) . . ?
O5K Cl1K O2K 109.3(7) . . ?
O4L Cl1L O2L 112.2(15) . . ?
O4L Cl1L O5L 107.2(14) . . ?
O2L Cl1L O5L 112.0(13) . . ?
O4L Cl1L O3L 107.1(15) . . ?
O2L Cl1L O3L 115.3(15) . . ?
O5L Cl1L O3L 102.4(13) . . ?
O2M Cl1M O5M 112.3(16) . . ?
O2M Cl1M O4M 114.2(17) . . ?
O5M Cl1M O4M 107.9(16) . . ?
O2M Cl1M O3M 117.7(16) . . ?
O5M Cl1M O3M 110.4(16) . . ?
O4M Cl1M O3M 92.5(15) . . ?
O4O Cl1O O5O 113.1(16) . . ?
O4O Cl1O O2O 110.6(16) . . ?
O5O Cl1O O2O 110.1(16) . . ?
O4O Cl1O O3O 103.3(15) . . ?
O5O Cl1O O3O 111.2(16) . . ?
O2O Cl1O O3O 108.4(15) . . ?
O4P Cl1P O5P 114.8(16) . . ?
O4P Cl1P O2P 112.8(15) . . ?
O5P Cl1P O2P 107.7(16) . . ?
O4P Cl1P O3P 93.9(15) . . ?
O5P Cl1P O3P 115.8(16) . . ?
O2P Cl1P O3P 111.6(15) . . ?
O2Q Cl1Q O4Q 108.7(19) . . ?
O2Q Cl1Q O5Q 109.5(19) . . ?
O4Q Cl1Q O5Q 108.3(19) . . ?
O2Q Cl1Q O3Q 120(2) . . ?
O4Q Cl1Q O3Q 105.9(19) . . ?
O5Q Cl1Q O3Q 103.6(17) . . ?
O8K Cl6K O9K 111.7(7) . . ?
O8K Cl6K O7K 111.9(7) . . ?
O9K Cl6K O7K 112.0(7) . . ?
O8K Cl6K O10K 107.6(7) . . ?
O9K Cl6K O10K 108.1(7) . . ?
O7K Cl6K O10K 105.1(7) . . ?
O8L Cl6L O7L 116.9(15) . . ?
O8L Cl6L O10L 98.5(13) . . ?
O7L Cl6L O10L 101.5(13) . . ?
O8L Cl6L O9L 117.1(15) . . ?
O7L Cl6L O9L 117.2(15) . . ?
O10L Cl6L O9L 99.7(13) . . ?
O8M Cl6M O10M 97.0(15) . . ?
O8M Cl6M O7M 111.2(15) . . ?
O10M Cl6M O7M 108.1(16) . . ?
O8M Cl6M O9M 117.6(16) . . ?
O10M Cl6M O9M 107.7(15) . . ?
O7M Cl6M O9M 113.5(16) . . ?
O8O Cl6O O10O 92.9(14) . . ?
O8O Cl6O O7O 118.1(17) . . ?
O10O Cl6O O7O 103.5(15) . . ?
O8O Cl6O O9O 111.4(16) . . ?
O10O Cl6O O9O 107.3(16) . . ?
O7O Cl6O O9O 119.0(16) . . ?
O8P Cl6P O10P 101.6(15) . . ?
O8P Cl6P O7P 112.1(16) . . ?
O10P Cl6P O7P 110.5(16) . . ?
O8P Cl6P O9P 117.8(15) . . ?
O10P Cl6P O9P 106.5(15) . . ?
O7P Cl6P O9P 107.9(14) . . ?
O8Q Cl6Q O7Q 110.7(19) . . ?
O8Q Cl6Q O10Q 99.0(17) . . ?
O7Q Cl6Q O10Q 102.4(18) . . ?
O8Q Cl6Q O9Q 110.8(19) . . ?
O7Q Cl6Q O9Q 118.7(18) . . ?
O10Q Cl6Q O9Q 113.1(19) . . ?
O2N Cl1N O4N 117.8(12) . . ?
O2N Cl1N O3N 125.2(12) . . ?
O4N Cl1N O3N 103.6(12) . . ?
O2N Cl1N O5N 106.6(13) . . ?
O4N Cl1N O5N 97.0(13) . . ?
O3N Cl1N O5N 102.0(11) . . ?
O8N Cl6N O10N 105.0(18) . . ?
O8N Cl6N O7N 108.3(19) . . ?
O10N Cl6N O7N 105.9(19) . . ?
O8N Cl6N O9N 114.9(19) . . ?
O10N Cl6N O9N 100.6(18) . . ?
O7N Cl6N O9N 120(2) . . ?

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 -6.4(19) . . . . ?
Pd1 N1A C2A C3A 179.5(10) . . . . ?
N1A C2A C3A C4A 7(2) . . . . ?
C2A C3A C4A C5A -5(2) . . . . ?
C3A C4A C5A C6A 2(2) . . . . ?
C3A C4A C5A Si7A -176.3(11) . . . . ?
C2A N1A C6A C5A 3.8(19) . . . . ?
Pd1 N1A C6A C5A 177.7(9) . . . . ?
C4A C5A C6A N1A -1.8(19) . . . . ?
Si7A C5A C6A N1A 176.8(9) . . . . ?
C4A C5A Si7A C12A -148.0(12) . . . . ?
C6A C5A Si7A C12A 33.5(12) . . . . ?
C4A C5A Si7A C14A -30.4(13) . . . . ?
C6A C5A Si7A C14A 151.0(10) . . . . ?
C4A C5A Si7A C15A 93.7(12) . . . . ?
C6A C5A Si7A C15A -84.9(12) . . . . ?
C13A N8A C9A C10A -3.0(17) . . . . ?
Pd2 N8A C9A C10A 176.2(10) . . . . ?
N8A C9A C10A C11A 3(2) . . . . ?
C9A C10A C11A C12A -3(2) . . . . ?
C10A C11A C12A C13A 3.5(18) . . . . ?
C10A C11A C12A Si7A 175.8(10) . . . . ?
C5A Si7A C12A C13A -103.2(10) . . . . ?
C14A Si7A C12A C13A 140.9(10) . . . . ?
C15A Si7A C12A C13A 13.6(12) . . . . ?
C5A Si7A C12A C11A 85.4(11) . . . . ?
C14A Si7A C12A C11A -30.6(12) . . . . ?
C15A Si7A C12A C11A -157.8(10) . . . . ?
C11A C12A C13A N8A -4.2(16) . . . . ?
Si7A C12A C13A N8A -176.4(8) . . . . ?
C9A N8A C13A C12A 4.0(16) . . . . ?
Pd2 N8A C13A C12A -175.3(8) . . . . ?
C20A C15A C16A C17A -54.6(17) . . . . ?
Si7A C15A C16A C17A -177.0(9) . . . . ?
C15A C16A C17A C18A 59.0(17) . . . . ?
C16A C17A C18A C19A -61.1(17) . . . . ?
C17A C18A C19A C20A 60.8(17) . . . . ?
C16A C15A C20A C19A 56.9(17) . . . . ?
Si7A C15A C20A C19A 179.1(9) . . . . ?
C18A C19A C20A C15A -59.8(17) . . . . ?
C6B N1B C2B C3B -0.3(19) . . . . ?
Pd1 N1B C2B C3B 176.6(10) . . . . ?
N1B C2B C3B C4B 0(2) . . . . ?
C2B C3B C4B C5B 1(2) . . . . ?
C3B C4B C5B C6B -1(2) . . . . ?
C3B C4B C5B Si7B 174.9(10) . . . . ?
C4B C5B C6B N1B 0(2) . . . . ?
Si7B C5B C6B N1B -175.1(9) . . . . ?
C2B N1B C6B C5B 0.6(19) . . . . ?
Pd1 N1B C6B C5B -176.3(10) . . . . ?
C6B C5B Si7B C15B 25.9(14) . . . . ?
C4B C5B Si7B C15B -149.3(10) . . . . ?
C6B C5B Si7B C14B 149.3(11) . . . . ?
C4B C5B Si7B C14B -25.9(12) . . . . ?
C6B C5B Si7B C12B -90.5(12) . . . . ?
C4B C5B Si7B C12B 94.3(11) . . . . ?
C13B N8B C9B C10B 1.0(18) . . . . ?
Pd2 N8B C9B C10B -175.5(9) . . . . ?
N8B C9B C10B C11B -2.7(19) . . . . ?
C9B C10B C11B C12B 1.1(19) . . . . ?
C10B C11B C12B C13B 2.0(18) . . . . ?
C10B C11B C12B Si7B 177.6(9) . . . . ?
C9B N8B C13B C12B 2.2(17) . . . . ?
Pd2 N8B C13B C12B 178.7(8) . . . . ?
C11B C12B C13B N8B -3.7(17) . . . . ?
Si7B C12B C13B N8B -179.2(8) . . . . ?
C14B Si7B C15B C20B 164.7(11) . . . . ?
C5B Si7B C15B C20B -70.1(14) . . . . ?
C12B Si7B C15B C20B 48.9(13) . . . . ?
C14B Si7B C15B C16B -63.0(11) . . . . ?
C5B Si7B C15B C16B 62.2(11) . . . . ?
C12B Si7B C15B C16B -178.7(10) . . . . ?
C20B C15B C16B C17B -56.7(16) . . . . ?
Si7B C15B C16B C17B 166.6(10) . . . . ?
C15B C16B C17B C18B 61.4(19) . . . . ?
C16B C17B C18B C19B -58.8(19) . . . . ?
C17B C18B C19B C20B 55.7(18) . . . . ?
C16B C15B C20B C19B 54.3(17) . . . . ?
Si7B C15B C20B C19B -171.0(10) . . . . ?
C18B C19B C20B C15B -54.6(17) . . . . ?
C6C N1C C2C C3C 6.4(19) . . . . ?
Pd1 N1C C2C C3C -177.3(10) . . . . ?
N1C C2C C3C C4C -6(2) . . . . ?
C2C C3C C4C C5C 4.2(19) . . . . ?
C3C C4C C5C C6C -3.7(17) . . . . ?
C3C C4C C5C Si7C 171.7(9) . . . . ?
C2C N1C C6C C5C -5.9(17) . . . . ?
Pd1 N1C C6C C5C 177.7(9) . . . . ?
C4C C5C C6C N1C 4.6(18) . . . . ?
Si7C C5C C6C N1C -170.8(8) . . . . ?
C6C C5C Si7C C14C -25.9(12) . . . . ?
C4C C5C Si7C C14C 159.0(10) . . . . ?
C6C C5C Si7C C15C 100.3(11) . . . . ?
C4C C5C Si7C C15C -74.8(11) . . . . ?
C6C C5C Si7C C12C -141.9(10) . . . . ?
C4C C5C Si7C C12C 43.0(11) . . . . ?
C13C N8C C9C C10C 0.3(19) . . . . ?
Pd4 N8C C9C C10C -165.4(9) . . . . ?
N8C C9C C10C C11C -1(2) . . . . ?
C9C C10C C11C C12C 2(2) . . . . ?
C10C C11C C12C C13C -2.2(19) . . . . ?
C10C C11C C12C Si7C 174.1(10) . . . . ?
C14C Si7C C12C C11C 135.9(11) . . . . ?
C15C Si7C C12C C11C 7.6(13) . . . . ?
C5C Si7C C12C C11C -106.7(11) . . . . ?
C14C Si7C C12C C13C -47.9(11) . . . . ?
C15C Si7C C12C C13C -176.2(10) . . . . ?
C5C Si7C C12C C13C 69.5(11) . . . . ?
C9C N8C C13C C12C 0(2) . . . . ?
Pd4 N8C C13C C12C 164.9(9) . . . . ?
C11C C12C C13C N8C 1.3(19) . . . . ?
Si7C C12C C13C N8C -175.1(10) . . . . ?
C14C Si7C C15C C16C -53.0(12) . . . . ?
C5C Si7C C15C C16C -174.7(10) . . . . ?
C12C Si7C C15C C16C 70.1(11) . . . . ?
C14C Si7C C15C C20C 71.4(10) . . . . ?
C5C Si7C C15C C20C -50.3(11) . . . . ?
C12C Si7C C15C C20C -165.5(9) . . . . ?
C20C C15C C16C C17C 49.7(16) . . . . ?
Si7C C15C C16C C17C 176.2(11) . . . . ?
C15C C16C C17C C18C -52.9(19) . . . . ?
C16C C17C C18C C19C 51(2) . . . . ?
C17C C18C C19C C20C -52.2(18) . . . . ?
C18C C19C C20C C15C 53.9(17) . . . . ?
C16C C15C C20C C19C -51.5(15) . . . . ?
Si7C C15C C20C C19C 179.6(10) . . . . ?
C6D N1D C2D C3D 10.2(19) . . . . ?
Pd1 N1D C2D C3D -162.6(9) . . . . ?
N1D C2D C3D C4D -7.6(19) . . . . ?
C2D C3D C4D C5D 2.2(18) . . . . ?
C3D C4D C5D C6D 0.0(17) . . . . ?
C3D C4D C5D Si7D 178.7(9) . . . . ?
C2D N1D C6D C5D -7.8(18) . . . . ?
Pd1 N1D C6D C5D 164.9(8) . . . . ?
C4D C5D C6D N1D 2.7(18) . . . . ?
Si7D C5D C6D N1D -176.0(9) . . . . ?
C4D C5D Si7D C12D -111.5(10) . . . . ?
C6D C5D Si7D C12D 67.2(10) . . . . ?
C4D C5D Si7D C15D 4.1(12) . . . . ?
C6D C5D Si7D C15D -177.2(9) . . . . ?
C4D C5D Si7D C14D 129.8(10) . . . . ?
C6D C5D Si7D C14D -51.5(10) . . . . ?
C13D N8D C9D C10D -3.9(18) . . . . ?
Pd4 N8D C9D C10D 177.6(9) . . . . ?
N8D C9D C10D C11D 3.6(19) . . . . ?
C9D C10D C11D C12D -1.8(18) . . . . ?
C10D C11D C12D C13D 0.6(17) . . . . ?
C10D C11D C12D Si7D 171.8(9) . . . . ?
C5D Si7D C12D C11D 42.1(12) . . . . ?
C15D Si7D C12D C11D -77.1(11) . . . . ?
C14D Si7D C12D C11D 159.8(10) . . . . ?
C5D Si7D C12D C13D -147.5(10) . . . . ?
C15D Si7D C12D C13D 93.4(11) . . . . ?
C14D Si7D C12D C13D -29.8(11) . . . . ?
C9D N8D C13D C12D 2.7(17) . . . . ?
Pd4 N8D C13D C12D -178.8(9) . . . . ?
C11D C12D C13D N8D -1.0(17) . . . . ?
Si7D C12D C13D N8D -172.3(9) . . . . ?
C12D Si7D C15D C20D -171.0(11) . . . . ?
C5D Si7D C15D C20D 74.0(12) . . . . ?
C14D Si7D C15D C20D -49.4(12) . . . . ?
C12D Si7D C15D C16D -51.6(12) . . . . ?
C5D Si7D C15D C16D -166.7(10) . . . . ?
C14D Si7D C15D C16D 69.9(12) . . . . ?
C20D C15D C16D C17D -63.0(16) . . . . ?
Si7D C15D C16D C17D 175.2(10) . . . . ?
C15D C16D C17D C18D 62.7(17) . . . . ?
C16D C17D C18D C19D -59.6(17) . . . . ?
C17D C18D C19D C20D 57.4(19) . . . . ?
C16D C15D C20D C19D 59.2(16) . . . . ?
Si7D C15D C20D C19D 179.5(10) . . . . ?
C18D C19D C20D C15D -56.9(18) . . . . ?
C6E N1E C2E C3E 4.0(17) . . . . ?
Pd2 N1E C2E C3E 179.4(9) . . . . ?
N1E C2E C3E C4E -2.4(19) . . . . ?
C2E C3E C4E C5E 1.9(17) . . . . ?
C3E C4E C5E C6E -3.1(17) . . . . ?
C3E C4E C5E Si7E 175.4(9) . . . . ?
C4E C5E C6E N1E 4.6(15) . . . . ?
Si7E C5E C6E N1E -173.9(7) . . . . ?
C2E N1E C6E C5E -5.0(15) . . . . ?
Pd2 N1E C6E C5E 179.2(7) . . . . ?
C13E N8E C9E C10E -3.1(17) . . . . ?
Pd3 N8E C9E C10E -175.7(9) . . . . ?
N8E C9E C10E C11E 2.7(19) . . . . ?
C9E C10E C11E C12E -1(2) . . . . ?
C10E C11E C12E C13E -0.1(18) . . . . ?
C10E C11E C12E Si7E 178.0(11) . . . . ?
C14E Si7E C12E C13E -55.3(11) . . . . ?
C15E Si7E C12E C13E 178.5(9) . . . . ?
C5E Si7E C12E C13E 61.7(11) . . . . ?
C14E Si7E C12E C11E 126.8(10) . . . . ?
C15E Si7E C12E C11E 0.6(12) . . . . ?
C5E Si7E C12E C11E -116.1(10) . . . . ?
C11E C12E C13E N8E -0.3(17) . . . . ?
Si7E C12E C13E N8E -178.5(9) . . . . ?
C9E N8E C13E C12E 1.9(18) . . . . ?
Pd3 N8E C13E C12E 174.5(9) . . . . ?
C12E Si7E C15E C20E 68.3(11) . . . . ?
C14E Si7E C15E C20E -54.5(11) . . . . ?
C5E Si7E C15E C20E -174.8(10) . . . . ?
C12E Si7E C15E C16E -164.6(9) . . . . ?
C14E Si7E C15E C16E 72.6(11) . . . . ?
C5E Si7E C15E C16E -47.7(11) . . . . ?
C20E C15E C16E C17E -53.8(16) . . . . ?
Si7E C15E C16E C17E 177.4(9) . . . . ?
C15E C16E C17E C18E 54.7(17) . . . . ?
C16E C17E C18E C19E -56.4(18) . . . . ?
C17E C18E C19E C20E 57.4(18) . . . . ?
C16E C15E C20E C19E 52.0(15) . . . . ?
Si7E C15E C20E C19E 179.7(9) . . . . ?
C18E C19E C20E C15E -53.6(17) . . . . ?
C6F N1F C2F C3F 3.9(19) . . . . ?
Pd2 N1F C2F C3F -166.5(10) . . . . ?
N1F C2F C3F C4F -2(2) . . . . ?
C2F C3F C4F C5F 0(2) . . . . ?
C3F C4F C5F C6F 1.1(18) . . . . ?
C3F C4F C5F Si7F 178.7(10) . . . . ?
C4F C5F C6F N1F 0.6(17) . . . . ?
Si7F C5F C6F N1F -177.0(8) . . . . ?
C2F N1F C6F C5F -3.2(18) . . . . ?
Pd2 N1F C6F C5F 167.5(8) . . . . ?
C6F C5F Si7F C14F -46.6(11) . . . . ?
C4F C5F Si7F C14F 136.0(10) . . . . ?
C6F C5F Si7F C15F -174.5(9) . . . . ?
C4F C5F Si7F C15F 8.1(12) . . . . ?
C6F C5F Si7F C12F 69.2(11) . . . . ?
C4F C5F Si7F C12F -108.3(11) . . . . ?
C13F N8F C9F C10F 1.2(19) . . . . ?
Pd3 N8F C9F C10F 179.9(10) . . . . ?
N8F C9F C10F C11F -1(2) . . . . ?
C9F C10F C11F C12F 1.6(19) . . . . ?
C10F C11F C12F C13F -3.1(18) . . . . ?
C10F C11F C12F Si7F 172.8(10) . . . . ?
C5F Si7F C12F C13F -140.7(10) . . . . ?
C14F Si7F C12F C13F -26.2(11) . . . . ?
C15F Si7F C12F C13F 99.6(10) . . . . ?
C5F Si7F C12F C11F 43.3(12) . . . . ?
C14F Si7F C12F C11F 157.8(10) . . . . ?
C15F Si7F C12F C11F -76.3(12) . . . . ?
C9F N8F C13F C12F -2.8(17) . . . . ?
Pd3 N8F C13F C12F 178.4(8) . . . . ?
C11F C12F C13F N8F 3.7(17) . . . . ?
Si7F C12F C13F N8F -172.5(8) . . . . ?
C5F Si7F C15F C20F 66.3(11) . . . . ?
C14F Si7F C15F C20F -57.2(11) . . . . ?
C12F Si7F C15F C20F -179.2(10) . . . . ?
C5F Si7F C15F C16F -166.9(8) . . . . ?
C14F Si7F C15F C16F 69.6(10) . . . . ?
C12F Si7F C15F C16F -52.3(10) . . . . ?
C20F C15F C16F C17F -53.9(15) . . . . ?
Si7F C15F C16F C17F -178.7(9) . . . . ?
C15F C16F C17F C18F 53.9(16) . . . . ?
C16F C17F C18F C19F -55.9(18) . . . . ?
C17F C18F C19F C20F 54.7(18) . . . . ?
C16F C15F C20F C19F 52.1(14) . . . . ?
Si7F C15F C20F C19F 175.6(9) . . . . ?
C18F C19F C20F C15F -53.0(16) . . . . ?
C6G N1G C2G C3G -0.2(19) . . . . ?
Pd3 N1G C2G C3G 178.1(9) . . . . ?
N1G C2G C3G C4G 3.3(19) . . . . ?
C2G C3G C4G C5G -2(2) . . . . ?
C3G C4G C5G C6G -1(2) . . . . ?
C3G C4G C5G Si7G -175.5(10) . . . . ?
C2G N1G C6G C5G -3.4(18) . . . . ?
Pd3 N1G C6G C5G 178.3(8) . . . . ?
C4G C5G C6G N1G 4.0(18) . . . . ?
Si7G C5G C6G N1G 178.7(9) . . . . ?
C13G N8G C9G C10G -1(2) . . . . ?
Pd4 N8G C9G C10G -179.8(10) . . . . ?
N8G C9G C10G C11G -2(2) . . . . ?
C9G C10G C11G C12G 3(2) . . . . ?
C10G C11G C12G C13G -2(2) . . . . ?
C10G C11G C12G Si7G 174.7(10) . . . . ?
C15G Si7G C12G C13G 28.7(13) . . . . ?
C14G Si7G C12G C13G 151.9(11) . . . . ?
C5G Si7G C12G C13G -90.5(12) . . . . ?
C15G Si7G C12G C11G -148.2(10) . . . . ?
C14G Si7G C12G C11G -25.0(12) . . . . ?
C5G Si7G C12G C11G 92.6(11) . . . . ?
C9G N8G C13G C12G 2(2) . . . . ?
Pd4 N8G C13G C12G -179.4(9) . . . . ?
C11G C12G C13G N8G 0(2) . . . . ?
Si7G C12G C13G N8G -176.6(9) . . . . ?
C14G Si7G C15G C20G 165.9(13) . . . . ?
C12G Si7G C15G C20G -71.1(15) . . . . ?
C5G Si7G C15G C20G 49.4(16) . . . . ?
C14G Si7G C15G C16G -63.3(13) . . . . ?
C12G Si7G C15G C16G 59.8(13) . . . . ?
C5G Si7G C15G C16G -179.7(11) . . . . ?
C20G C15G C16G C17G -59.8(18) . . . . ?
Si7G C15G C16G C17G 164.8(10) . . . . ?
C15G C16G C17G C18G 57(2) . . . . ?
C16G C17G C18G C19G -62(2) . . . . ?
C17G C18G C19G C20G 65.0(19) . . . . ?
C16G C15G C20G C19G 62.3(18) . . . . ?
Si7G C15G C20G C19G -164.1(11) . . . . ?
C18G C19G C20G C15G -61.9(18) . . . . ?
C6H N1H C2H C3H -4(2) . . . . ?
Pd3 N1H C2H C3H 177.5(10) . . . . ?
N1H C2H C3H C4H 3(2) . . . . ?
C2H C3H C4H C5H -2(2) . . . . ?
C3H C4H C5H C6H 3(2) . . . . ?
C3H C4H C5H Si7H 178.2(10) . . . . ?
C2H N1H C6H C5H 4(2) . . . . ?
Pd3 N1H C6H C5H -176.9(10) . . . . ?
C4H C5H C6H N1H -4(2) . . . . ?
Si7H C5H C6H N1H -179.3(10) . . . . ?
C4H C5H Si7H C12H 88.1(13) . . . . ?
C6H C5H Si7H C12H -96.8(12) . . . . ?
C4H C5H Si7H C15H -156.2(12) . . . . ?
C6H C5H Si7H C15H 18.9(14) . . . . ?
C4H C5H Si7H C14H -33.1(14) . . . . ?
C6H C5H Si7H C14H 141.9(11) . . . . ?
C13H N8H C9H C10H -9.1(19) . . . . ?
Pd4 N8H C9H C10H 172.6(10) . . . . ?
N8H C9H C10H C11H 9(2) . . . . ?
C9H C10H C11H C12H -4(2) . . . . ?
C10H C11H C12H C13H -1(2) . . . . ?
C10H C11H C12H Si7H -179.1(11) . . . . ?
C15H Si7H C12H C11H 85.4(13) . . . . ?
C5H Si7H C12H C11H -155.2(12) . . . . ?
C14H Si7H C12H C11H -37.4(14) . . . . ?
C15H Si7H C12H C13H -92.3(13) . . . . ?
C5H Si7H C12H C13H 27.0(14) . . . . ?
C14H Si7H C12H C13H 144.9(12) . . . . ?
C9H N8H C13H C12H 4(2) . . . . ?
Pd4 N8H C13H C12H -177.7(10) . . . . ?
C11H C12H C13H N8H 1(2) . . . . ?
Si7H C12H C13H N8H 178.9(10) . . . . ?
C12H Si7H C15H C16H -54.7(14) . . . . ?
C5H Si7H C15H C16H -171.2(12) . . . . ?
C14H Si7H C15H C16H 68.4(15) . . . . ?
C12H Si7H C15H C20H -174.4(11) . . . . ?
C5H Si7H C15H C20H 69.1(13) . . . . ?
C14H Si7H C15H C20H -51.2(13) . . . . ?
C20H C15H C16H C17H -59(2) . . . . ?
Si7H C15H C16H C17H -179.7(12) . . . . ?
C15H C16H C17H C18H 63(2) . . . . ?
C16H C17H C18H C19H -63.9(19) . . . . ?
C17H C18H C19H C20H 62.9(18) . . . . ?
C16H C15H C20H C19H 59.6(18) . . . . ?
Si7H C15H C20H C19H -175.2(10) . . . . ?
C18H C19H C20H C15H -64.6(18) . . . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.086





















_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Me2SO, Ethyl acetate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_OTf_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1966392'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2019-11-18 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_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            'C142 H176 F18 N18 O24 Pd4 S6 Si8'
_chemical_formula_weight         3703.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0048 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0087 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0144 0.0085 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0705 0.0592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1077 0.1040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.2158 0.8611 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.072(4)
_cell_length_b                   18.561(4)
_cell_length_c                   18.661(4)
_cell_angle_alpha                117.75(3)
_cell_angle_beta                 116.05(3)
_cell_angle_gamma                91.67(3)
_cell_volume                     4758(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    112447
_cell_measurement_theta_min      0.372
_cell_measurement_theta_max      33.425

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.439
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.933
_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     0.650
_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            53512
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.312
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        22.955
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             27007
_reflns_number_gt                22919
_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 (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1053P)²+12.6180P] 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         27007
_refine_ls_number_parameters     996
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1998
_refine_ls_wR_factor_gt          0.1953
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.156
_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 0.57734(2) 0.39213(2) 0.73515(2) 0.01654(7) Uani 1 1 d . . . . .
C1 C 0.2788(2) 0.1367(3) 0.5433(3) 0.0263(7) Uani 1 1 d . U . . .
H1A H 0.239564 0.079944 0.510020 0.039 Uiso 1 1 calc R U . . .
H1B H 0.338211 0.136943 0.578405 0.039 Uiso 1 1 calc R U . . .
H1C H 0.273635 0.151492 0.497591 0.039 Uiso 1 1 calc R U . . .
N1 N 0.4682(2) 0.4023(2) 0.7409(2) 0.0237(6) Uani 1 1 d . . . . .
O1 O 0.4797(2) -0.1689(2) 0.3589(3) 0.0413(8) Uani 1 1 d . . . . .
F1 F 0.81521(19) 0.9938(2) 1.1646(2) 0.0489(8) Uani 1 1 d . . . . .
Si1 Si 0.25038(6) 0.21674(7) 0.62732(7) 0.02101(19) Uani 1 1 d . . . . .
S1 S 0.69930(5) 1.04994(5) 1.07770(6) 0.01843(15) Uani 1 1 d . . . . .
S3 S 1.04751(10) 0.40915(13) 0.71941(11) 0.0802(7) Uani 1 1 d . . . . .
Si3 Si 0.26592(6) -0.26047(6) 0.03278(6) 0.01789(18) Uani 1 1 d . . . . .
C3 C 0.0732(3) 0.1296(4) 0.5216(4) 0.0482(13) Uani 1 1 d . U . . .
H3A H 0.088717 0.082060 0.482723 0.058 Uiso 1 1 calc R U . . .
H3AB H 0.079185 0.123982 0.573975 0.058 Uiso 1 1 calc R U . . .
N3 N 0.50888(19) 0.36222(18) 0.6001(2) 0.0188(5) Uani 1 1 d . . . . .
O3 O 0.5074(2) -0.1983(2) 0.2499(2) 0.0369(7) Uani 1 1 d . . . . .
F3 F 0.7543(2) 0.9184(2) 1.0138(3) 0.0569(9) Uani 1 1 d . . . . .
Si4 Si 0.77409(6) 0.17419(6) 0.61369(6) 0.01632(17) Uani 1 1 d . . . . .
C4 C -0.0204(3) 0.1239(5) 0.4612(4) 0.069(2) Uani 1 1 d . U . . .
H4A H -0.058445 0.067243 0.433158 0.082 Uiso 1 1 calc R U . . .
H4AB H -0.037877 0.167596 0.501582 0.082 Uiso 1 1 calc R U . . .
N4 N 0.51781(18) 0.04644(18) 0.20625(18) 0.0172(5) Uani 1 1 d . . . . .
O4 O 0.67246(19) 1.04803(19) 0.99176(19) 0.0291(6) Uani 1 1 d . . . . .
F4 F 0.7659(2) 0.7737(2) 0.8737(3) 0.0578(9) Uani 1 1 d . . . . .
F9 F 0.9728(6) 0.3969(5) 0.5530(5) 0.151(3) Uani 1 1 d . U . . .
O9 O 0.6383(2) 0.58114(19) 0.8305(3) 0.0377(7) Uani 1 1 d . . . . .
N9 N 0.5044(2) -0.1429(2) 0.3207(2) 0.0275(7) Uani 1 1 d . . . . .
C9 C 0.3087(3) 0.4029(3) 0.7240(4) 0.0426(11) Uani 1 1 d . U . . .
H9 H 0.253964 0.403818 0.718661 0.051 Uiso 1 1 calc R U . . .
F8 F 1.0110(6) 0.5225(4) 0.6655(5) 0.160(3) Uani 1 1 d . U . . .
O8 O 0.6206(2) 0.7232(2) 0.8957(3) 0.0414(8) Uani 1 1 d . . . . .
N8 N 0.68767(17) 0.06564(17) 0.32836(18) 0.0150(5) Uani 1 1 d . . . . .
C8 C 0.3272(2) 0.3252(2) 0.6892(3) 0.0248(7) Uani 1 1 d . U . . .
F7 F 0.8976(5) 0.4316(4) 0.6189(5) 0.115(2) Uani 1 1 d . U . . .
O7 O 0.6004(3) 0.6442(3) 0.7381(3) 0.0567(11) Uani 1 1 d . . . . .
N7 N 0.68270(19) 0.37633(19) 0.7240(2) 0.0204(6) Uani 1 1 d . . . . .
C7 C 0.1221(4) 0.2315(5) 0.4840(4) 0.0550(15) Uani 1 1 d . U . . .
H7A H 0.157609 0.289604 0.512827 0.066 Uiso 1 1 calc R U . . .
H7AB H 0.141396 0.190394 0.443765 0.066 Uiso 1 1 calc R U . . .
F6 F 0.7864(3) 0.6509(2) 0.8355(4) 0.0862(16) Uani 1 1 d . . . . .
O6 O 0.63697(18) 0.99603(18) 1.0752(2) 0.0275(6) Uani 1 1 d . . . . .
C6 C 0.0276(5) 0.2222(6) 0.4231(5) 0.077(2) Uani 1 1 d . U . . .
H6A H 0.010723 0.268547 0.461540 0.092 Uiso 1 1 calc R U . . .
H6AB H 0.020538 0.228036 0.370570 0.092 Uiso 1 1 calc R U . . .
N6 N 0.3544(2) -0.41643(18) 0.1327(2) 0.0228(6) Uani 1 1 d . . . . .
F5 F 0.8009(2) 0.7299(3) 0.9694(3) 0.0830(14) Uani 1 1 d . . . . .
O5 O 0.7427(2) 1.13317(18) 1.1634(2) 0.0319(6) Uani 1 1 d . . . . .
C5 C -0.0314(4) 0.1371(6) 0.3833(4) 0.081(3) Uani 1 1 d . U . . .
H5A H -0.018364 0.090796 0.340014 0.097 Uiso 1 1 calc R U . . .
H5AB H -0.092015 0.134771 0.346617 0.097 Uiso 1 1 calc R U . . .
N5 N 0.48868(18) -0.12976(17) 0.08333(19) 0.0167(5) Uani 1 1 d . . . . .
C11 C 0.4492(3) 0.4761(3) 0.7736(4) 0.0421(11) Uani 1 1 d . U . . .
H11 H 0.491056 0.527823 0.802459 0.051 Uiso 1 1 calc R U . . .
O11 O 1.1308(4) 0.4222(6) 0.7317(5) 0.185(5) Uani 1 1 d . U . . .
O10 O 1.0403(3) 0.4659(4) 0.7989(3) 0.0818(18) Uani 1 1 d . U . . .
C10 C 0.3693(4) 0.4781(3) 0.7661(5) 0.0518(14) Uani 1 1 d . U . . .
H10 H 0.356674 0.530807 0.789670 0.062 Uiso 1 1 calc R U . . .
C12 C 0.4088(2) 0.3296(2) 0.7005(3) 0.0215(6) Uani 1 1 d . U . . .
H12 H 0.423469 0.277967 0.678276 0.026 Uiso 1 1 calc R U . . .
O12 O 0.9997(3) 0.3223(3) 0.6689(3) 0.0690(13) Uani 1 1 d . U . . .
C14 C 0.2383(3) 0.2258(2) 0.7819(3) 0.0269(7) Uani 1 1 d . U . . .
H14 H 0.204230 0.263341 0.778070 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2684(2) 0.1906(2) 0.7189(2) 0.0181(6) Uani 1 1 d . U . . .
C15 C 0.2586(3) 0.2054(3) 0.8502(3) 0.0322(8) Uani 1 1 d . U . . .
H15 H 0.239215 0.229734 0.893627 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3073(3) 0.1497(2) 0.8544(3) 0.0262(7) Uani 1 1 d . U . . .
H16 H 0.320686 0.135885 0.900876 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3173(2) 0.1353(2) 0.7286(2) 0.0184(6) Uani 1 1 d . U . . .
H17 H 0.338581 0.110736 0.687017 0.022 Uiso 1 1 calc R U . . .
C19 C 0.2584(2) 0.1205(2) 0.2550(2) 0.0197(6) Uani 1 1 d . U . . .
H19 H 0.255158 0.166285 0.240621 0.024 Uiso 1 1 calc R U . . .
C18 C 0.3942(2) 0.0697(2) 0.3845(2) 0.0213(6) Uani 1 1 d . U . . .
H18A H 0.456257 0.081637 0.424357 0.032 Uiso 1 1 calc R U . . .
H18B H 0.369406 0.009778 0.332915 0.032 Uiso 1 1 calc R U . . .
H18C H 0.366788 0.081427 0.422312 0.032 Uiso 1 1 calc R U . . .
C01Z C 0.7843(3) 0.9983(3) 1.0877(3) 0.0318(8) Uani 1 1 d . U . . .
C20 C 0.2054(3) 0.1286(3) 0.3030(3) 0.0325(9) Uani 1 1 d . U . . .
H20A H 0.208881 0.085271 0.320194 0.039 Uiso 1 1 calc R U . . .
H20B H 0.230127 0.185519 0.361638 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1110(3) 0.1166(4) 0.2381(3) 0.0461(12) Uani 1 1 d . U . . .
H21A H 0.078179 0.119063 0.269601 0.055 Uiso 1 1 calc R U . . .
H21B H 0.107005 0.163500 0.226387 0.055 Uiso 1 1 calc R U . . .
C22 C 0.0710(3) 0.0315(4) 0.1443(3) 0.0421(11) Uani 1 1 d . U . . .
H22A H 0.069321 -0.015699 0.155223 0.051 Uiso 1 1 calc R U . . .
H22B H 0.011124 0.027049 0.102557 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1229(3) 0.0235(3) 0.0966(3) 0.0335(9) Uani 1 1 d . U . . .
H23A H 0.119544 0.067210 0.079887 0.040 Uiso 1 1 calc R U . . .
H23B H 0.097708 -0.033176 0.037638 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2173(3) 0.0348(3) 0.1607(3) 0.0298(8) Uani 1 1 d . U . . .
H24A H 0.249659 0.031718 0.128618 0.036 Uiso 1 1 calc R U . . .
H24B H 0.221054 -0.012043 0.172521 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4954(3) 0.4241(2) 0.5817(3) 0.0290(8) Uani 1 1 d . U . . .
H28 H 0.521193 0.482086 0.632135 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4443(3) 0.4044(3) 0.4900(3) 0.0369(10) Uani 1 1 d . U . . .
H27 H 0.434107 0.448396 0.477649 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4081(3) 0.3196(2) 0.4165(3) 0.0304(9) Uani 1 1 d . U . . .
H26 H 0.373231 0.305745 0.353580 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4225(2) 0.2545(2) 0.4343(2) 0.0196(6) Uani 1 1 d . U . . .
Pd2 Pd 0.59100(2) -0.03368(2) 0.20411(2) 0.01349(7) Uani 1 1 d . . . . .
C2 C 0.1358(3) 0.2157(3) 0.5625(3) 0.0335(9) Uani 1 1 d . U . . .
H2 H 0.124320 0.262641 0.608036 0.040 Uiso 1 1 calc R U . . .
N2 N 0.33585(19) 0.11476(18) 0.7941(2) 0.0190(5) Uani 1 1 d . . . . .
O2 O 0.5285(2) -0.0674(2) 0.3472(3) 0.0414(8) Uani 1 1 d . . . . .
F2 F 0.84966(19) 1.0395(2) 1.0932(3) 0.0538(8) Uani 1 1 d . . . . .
Si2 Si 0.37541(6) 0.13850(6) 0.33513(6) 0.01585(17) Uani 1 1 d . . . . .
S2 S 0.64196(7) 0.65976(6) 0.83260(7) 0.0278(2) Uani 1 1 d . . . . .
C29 C 0.4731(2) 0.2796(2) 0.5282(2) 0.0175(6) Uani 1 1 d . U . . .
H29 H 0.483072 0.236792 0.542613 0.021 Uiso 1 1 calc R U . . .
C02W C 0.7558(4) 0.7062(3) 0.8818(4) 0.0454(12) Uani 1 1 d . U . . .
C036 C 0.9765(8) 0.4440(5) 0.6333(7) 0.087(2) Uani 1 1 d . U . . .
C36 C 0.1536(2) -0.2877(2) -0.0644(2) 0.0228(7) Uani 1 1 d . U . . .
H36 H 0.145085 -0.337562 -0.124060 0.027 Uiso 1 1 calc R U . . .
C35 C 0.2844(2) -0.1752(2) 0.1493(3) 0.0252(7) Uani 1 1 d . U . . .
H35A H 0.342680 -0.163989 0.198907 0.038 Uiso 1 1 calc R U . . .
H35B H 0.242136 -0.193662 0.161431 0.038 Uiso 1 1 calc R U . . .
H35C H 0.278152 -0.123074 0.148973 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4795(2) 0.0620(2) 0.2575(2) 0.0151(6) Uani 1 1 d . U . . .
H34 H 0.485729 0.032794 0.289278 0.018 Uiso 1 1 calc R U . . .
C33 C 0.5096(2) 0.0862(2) 0.1597(2) 0.0191(6) Uani 1 1 d . U . . .
H33 H 0.536226 0.074085 0.122946 0.023 Uiso 1 1 calc R U . . .
C32 C 0.4631(2) 0.1444(2) 0.1645(3) 0.0232(7) Uani 1 1 d . U . . .
H32 H 0.458396 0.172898 0.132297 0.028 Uiso 1 1 calc R U . . .
C31 C 0.4234(2) 0.1607(2) 0.2170(2) 0.0204(6) Uani 1 1 d . U . . .
H31 H 0.390734 0.200132 0.219857 0.025 Uiso 1 1 calc R U . . .
C30 C 0.4308(2) 0.1198(2) 0.2659(2) 0.0163(6) Uani 1 1 d . U . . .
C37 C 0.1395(2) -0.2133(3) -0.0792(3) 0.0318(9) Uani 1 1 d . U . . .
H37A H 0.154128 -0.161510 -0.018808 0.038 Uiso 1 1 calc R U . . .
H37B H 0.178442 -0.201855 -0.099366 0.038 Uiso 1 1 calc R U . . .
C38 C 0.0458(3) -0.2329(4) -0.1538(4) 0.0442(12) Uani 1 1 d . U . . .
H38A H 0.038140 -0.182489 -0.158648 0.053 Uiso 1 1 calc R U . . .
H38B H 0.033200 -0.280705 -0.215903 0.053 Uiso 1 1 calc R U . . .
C39 C -0.0170(3) -0.2564(4) -0.1288(5) 0.0525(14) Uani 1 1 d . U . . .
H39A H -0.007325 -0.207132 -0.069078 0.063 Uiso 1 1 calc R U . . .
H39B H -0.076794 -0.270266 -0.178900 0.063 Uiso 1 1 calc R U . . .
C40 C -0.0053(3) -0.3322(4) -0.1183(4) 0.0456(12) Uani 1 1 d . U . . .
H40A H -0.019175 -0.382601 -0.179405 0.055 Uiso 1 1 calc R U . . .
H40B H -0.045638 -0.345404 -0.100447 0.055 Uiso 1 1 calc R U . . .
C41 C 0.0877(3) -0.3139(3) -0.0428(3) 0.0343(9) Uani 1 1 d . U . . .
H41A H 0.094432 -0.365358 -0.039935 0.041 Uiso 1 1 calc R U . . .
H41B H 0.099310 -0.267524 0.019519 0.041 Uiso 1 1 calc R U . . .
C42 C 0.3500(2) -0.2247(2) 0.0130(2) 0.0185(6) Uani 1 1 d . U . . .
C43 C 0.3448(3) -0.2614(2) -0.0747(3) 0.0274(8) Uani 1 1 d . U . . .
H43 H 0.295909 -0.307345 -0.129351 0.033 Uiso 1 1 calc R U . . .
C44 C 0.4109(3) -0.2309(3) -0.0817(3) 0.0338(9) Uani 1 1 d . U . . .
H44 H 0.407403 -0.255389 -0.141025 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4820(3) -0.1644(3) -0.0012(2) 0.0272(8) Uani 1 1 d . U . . .
H45 H 0.526922 -0.142876 -0.005831 0.033 Uiso 1 1 calc R U . . .
C46 C 0.4244(2) -0.1591(2) 0.0899(2) 0.0168(6) Uani 1 1 d . U . . .
H46 H 0.430201 -0.133660 0.150328 0.020 Uiso 1 1 calc R U . . .
C47 C 0.2846(2) -0.3578(2) 0.0372(2) 0.0222(7) Uani 1 1 d . U . . .
C48 C 0.2545(4) -0.4389(3) -0.0428(3) 0.0522(15) Uani 1 1 d . U . . .
H48 H 0.218785 -0.448040 -0.103580 0.063 Uiso 1 1 calc R U . . .
C49 C 0.2767(6) -0.5066(3) -0.0339(4) 0.076(2) Uani 1 1 d . U . . .
H49 H 0.258302 -0.561568 -0.088381 0.092 Uiso 1 1 calc R U . . .
C50 C 0.3256(5) -0.4934(3) 0.0549(3) 0.0583(17) Uani 1 1 d . U . . .
H50 H 0.339086 -0.540161 0.060740 0.070 Uiso 1 1 calc R U . . .
C51 C 0.3351(2) -0.3506(2) 0.1234(2) 0.0181(6) Uani 1 1 d . U . . .
H51 H 0.357215 -0.295797 0.179129 0.022 Uiso 1 1 calc R U . . .
C52 C 0.6883(2) 0.0946(2) 0.5904(3) 0.0231(7) Uani 1 1 d . U . . .
H52A H 0.631688 0.097308 0.551492 0.035 Uiso 1 1 calc R U . . .
H52B H 0.694658 0.107105 0.650304 0.035 Uiso 1 1 calc R U . . .
H52C H 0.693231 0.037437 0.557132 0.035 Uiso 1 1 calc R U . . .
C53 C 0.8978(3) 0.1796(4) 0.7767(3) 0.0412(11) Uani 1 1 d . U . . .
H53A H 0.857198 0.128694 0.757953 0.049 Uiso 1 1 calc R U . . .
H53B H 0.884245 0.230619 0.813115 0.049 Uiso 1 1 calc R U . . .
C54 C 0.9913(4) 0.1837(5) 0.8393(4) 0.0590(16) Uani 1 1 d . U . . .
H54A H 1.030887 0.238764 0.865409 0.071 Uiso 1 1 calc R U . . .
H54B H 0.995565 0.181172 0.892714 0.071 Uiso 1 1 calc R U . . .
C55 C 1.0185(3) 0.1125(4) 0.7854(4) 0.0510(13) Uani 1 1 d . U . . .
H55A H 0.984106 0.057942 0.766846 0.061 Uiso 1 1 calc R U . . .
H55B H 1.079829 0.120291 0.826673 0.061 Uiso 1 1 calc R U . . .
C56 C 1.0069(3) 0.1084(3) 0.6978(4) 0.0377(10) Uani 1 1 d . U . . .
H56A H 1.022373 0.058495 0.662333 0.045 Uiso 1 1 calc R U . . .
H56B H 1.046120 0.160240 0.716477 0.045 Uiso 1 1 calc R U . . .
C57 C 0.9141(3) 0.1013(3) 0.6344(3) 0.0329(9) Uani 1 1 d . U . . .
H57A H 0.908817 0.101019 0.579198 0.039 Uiso 1 1 calc R U . . .
H57B H 0.875364 0.046973 0.611177 0.039 Uiso 1 1 calc R U . . .
C58 C 0.8866(2) 0.1752(2) 0.6875(2) 0.0225(7) Uani 1 1 d . U . . .
H58 H 0.926738 0.228705 0.709333 0.027 Uiso 1 1 calc R U . . .
C59 C 0.7648(2) 0.2850(2) 0.6762(2) 0.0206(6) Uani 1 1 d . U . . .
C60 C 0.8302(3) 0.3577(3) 0.7163(4) 0.0429(12) Uani 1 1 d . U . . .
H60 H 0.881547 0.352026 0.714451 0.051 Uiso 1 1 calc R U . . .
C61 C 0.8200(4) 0.4377(3) 0.7585(5) 0.0583(17) Uani 1 1 d . U . . .
H61 H 0.864242 0.487019 0.785815 0.070 Uiso 1 1 calc R U . . .
C62 C 0.7452(3) 0.4454(3) 0.7606(4) 0.0438(12) Uani 1 1 d . U . . .
H62 H 0.737755 0.500315 0.788307 0.053 Uiso 1 1 calc R U . . .
C63 C 0.6923(2) 0.2989(2) 0.6829(2) 0.0174(6) Uani 1 1 d . U . . .
H63 H 0.647198 0.250852 0.656783 0.021 Uiso 1 1 calc R U . . .
C64 C 0.7586(2) 0.1535(2) 0.4981(2) 0.0171(6) Uani 1 1 d . U . . .
C65 C 0.8073(2) 0.2118(2) 0.4956(2) 0.0267(8) Uani 1 1 d . U . . .
H65 H 0.849248 0.261962 0.552725 0.032 Uiso 1 1 calc R U . . .
C66 C 0.7943(2) 0.1963(3) 0.4101(3) 0.0286(8) Uani 1 1 d . U . . .
H66 H 0.826611 0.236252 0.408444 0.034 Uiso 1 1 calc R U . . .
C67 C 0.7342(2) 0.1227(2) 0.3273(2) 0.0210(6) Uani 1 1 d . U . . .
H67 H 0.725663 0.112133 0.268862 0.025 Uiso 1 1 calc R U . . .
C68 C 0.6985(2) 0.0813(2) 0.4113(2) 0.0161(6) Uani 1 1 d . U . . .
H68 H 0.663596 0.041244 0.410411 0.019 Uiso 1 1 calc R U . . .


_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 N6 2.017(3) 2_656 ?
Pd1 N7 2.019(3) . ?
Pd1 N3 2.027(3) . ?
Pd1 N1 2.030(3) . ?
C1 Si1 1.874(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C11 1.341(6) . ?
N1 C12 1.342(5) . ?
O1 N9 1.234(5) . ?
F1 C01Z 1.337(5) . ?
Si1 C2 1.878(4) . ?
Si1 C13 1.886(4) . ?
Si1 C8 1.891(4) . ?
S1 O4 1.439(3) . ?
S1 O5 1.445(3) . ?
S1 O6 1.455(3) . ?
S1 C01Z 1.821(5) . ?
S3 O11 1.414(5) . ?
S3 O12 1.422(5) . ?
S3 O10 1.432(5) . ?
S3 C036 1.963(12) . ?
Si3 C35 1.864(4) . ?
Si3 C36 1.876(4) . ?
Si3 C47 1.880(4) . ?
Si3 C42 1.883(4) . ?
C3 C4 1.533(7) . ?
C3 C2 1.554(8) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
N3 C28 1.344(5) . ?
N3 C29 1.354(4) . ?
O3 N9 1.269(5) . ?
F3 C01Z 1.337(5) . ?
Si4 C52 1.858(4) . ?
Si4 C58 1.883(4) . ?
Si4 C64 1.890(3) . ?
Si4 C59 1.892(4) . ?
C4 C5 1.516(11) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
N4 C33 1.346(4) . ?
N4 C34 1.347(4) . ?
N4 Pd2 2.017(3) . ?
F4 C02W 1.346(6) . ?
F9 C036 1.305(10) . ?
O9 S2 1.440(3) . ?
N9 O2 1.237(4) . ?
C9 C10 1.379(7) . ?
C9 C8 1.402(6) . ?
C9 H9 0.9500 . ?
F8 C036 1.294(10) . ?
O8 S2 1.435(4) . ?
N8 C67 1.346(4) . ?
N8 C68 1.352(4) . ?
N8 Pd2 2.025(3) . ?
C8 C12 1.388(5) . ?
F7 C036 1.320(12) . ?
O7 S2 1.452(4) . ?
N7 C63 1.338(4) . ?
N7 C62 1.345(5) . ?
C7 C6 1.527(8) . ?
C7 C2 1.544(7) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
F6 C02W 1.315(7) . ?
C6 C5 1.515(13) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
N6 C50 1.334(5) . ?
N6 C51 1.347(4) . ?
F5 C02W 1.292(7) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
N5 C45 1.341(4) . ?
N5 C46 1.346(4) . ?
N5 Pd2 2.021(3) . ?
C11 C10 1.392(7) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.395(6) . ?
C14 C13 1.404(5) . ?
C14 H14 0.9500 . ?
C13 C17 1.397(5) . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 N2 1.343(5) . ?
C16 H16 0.9500 . ?
C17 N2 1.353(4) . ?
C17 H17 0.9500 . ?
C19 C24 1.535(5) . ?
C19 C20 1.542(5) . ?
C19 Si2 1.880(4) . ?
C19 H19 1.0000 . ?
C18 Si2 1.854(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C01Z F2 1.326(5) . ?
C20 C21 1.529(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.526(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C28 C27 1.387(6) . ?
C28 H28 0.9500 . ?
C27 C26 1.388(6) . ?
C27 H27 0.9500 . ?
C26 C25 1.397(5) . ?
C26 H26 0.9500 . ?
C25 C29 1.390(5) . ?
C25 Si2 1.894(4) . ?
Pd2 N2 2.034(3) 2_656 ?
C2 H2 1.0000 . ?
Si2 C30 1.878(4) . ?
S2 C02W 1.822(5) . ?
C29 H29 0.9500 . ?
C36 C37 1.536(5) . ?
C36 C41 1.546(6) . ?
C36 H36 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 C30 1.404(5) . ?
C34 H34 0.9500 . ?
C33 C32 1.383(5) . ?
C33 H33 0.9500 . ?
C32 C31 1.384(5) . ?
C32 H32 0.9500 . ?
C31 C30 1.405(4) . ?
C31 H31 0.9500 . ?
C37 C38 1.535(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.524(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.517(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.538(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C46 1.391(4) . ?
C42 C43 1.404(5) . ?
C43 C44 1.392(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.392(6) . ?
C47 C51 1.393(5) . ?
C48 C49 1.390(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.547(6) . ?
C53 C54 1.548(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.494(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.519(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.526(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.521(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58 1.0000 . ?
C59 C63 1.389(5) . ?
C59 C60 1.403(5) . ?
C60 C61 1.383(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C68 1.396(4) . ?
C64 C65 1.404(5) . ?
C65 C66 1.388(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(5) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Pd1 N7 88.31(14) 2_656 . ?
N6 Pd1 N3 177.43(12) 2_656 . ?
N7 Pd1 N3 90.75(13) . . ?
N6 Pd1 N1 93.17(14) 2_656 . ?
N7 Pd1 N1 177.28(12) . . ?
N3 Pd1 N1 87.68(13) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 N1 C12 119.0(4) . . ?
C11 N1 Pd1 123.6(3) . . ?
C12 N1 Pd1 117.1(3) . . ?
C1 Si1 C2 110.49(19) . . ?
C1 Si1 C13 108.21(17) . . ?
C2 Si1 C13 111.35(18) . . ?
C1 Si1 C8 107.93(19) . . ?
C2 Si1 C8 110.8(2) . . ?
C13 Si1 C8 107.96(17) . . ?
O4 S1 O5 115.81(17) . . ?
O4 S1 O6 115.74(18) . . ?
O5 S1 O6 113.68(18) . . ?
O4 S1 C01Z 103.5(2) . . ?
O5 S1 C01Z 102.9(2) . . ?
O6 S1 C01Z 102.56(19) . . ?
O11 S3 O12 114.7(5) . . ?
O11 S3 O10 116.2(3) . . ?
O12 S3 O10 115.5(3) . . ?
O11 S3 C036 108.1(6) . . ?
O12 S3 C036 100.9(3) . . ?
O10 S3 C036 98.4(4) . . ?
C35 Si3 C36 111.36(18) . . ?
C35 Si3 C47 108.84(17) . . ?
C36 Si3 C47 109.69(16) . . ?
C35 Si3 C42 108.58(17) . . ?
C36 Si3 C42 112.13(16) . . ?
C47 Si3 C42 106.06(17) . . ?
C4 C3 C2 111.1(6) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3AB 109.4 . . ?
C2 C3 H3AB 109.4 . . ?
H3A C3 H3AB 108.0 . . ?
C28 N3 C29 119.6(3) . . ?
C28 N3 Pd1 120.1(2) . . ?
C29 N3 Pd1 120.1(2) . . ?
C52 Si4 C58 113.84(18) . . ?
C52 Si4 C64 109.54(16) . . ?
C58 Si4 C64 109.11(16) . . ?
C52 Si4 C59 110.28(17) . . ?
C58 Si4 C59 107.77(17) . . ?
C64 Si4 C59 105.99(16) . . ?
C5 C4 C3 111.2(5) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4AB 109.4 . . ?
C3 C4 H4AB 109.4 . . ?
H4A C4 H4AB 108.0 . . ?
C33 N4 C34 120.3(3) . . ?
C33 N4 Pd2 120.5(2) . . ?
C34 N4 Pd2 119.2(2) . . ?
O1 N9 O2 125.5(4) . . ?
O1 N9 O3 117.2(4) . . ?
O2 N9 O3 117.2(4) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C67 N8 C68 119.7(3) . . ?
C67 N8 Pd2 118.7(2) . . ?
C68 N8 Pd2 121.0(2) . . ?
C12 C8 C9 116.1(4) . . ?
C12 C8 Si1 118.4(3) . . ?
C9 C8 Si1 125.5(3) . . ?
C63 N7 C62 119.5(3) . . ?
C63 N7 Pd1 121.4(2) . . ?
C62 N7 Pd1 119.1(3) . . ?
C6 C7 C2 111.5(5) . . ?
C6 C7 H7A 109.3 . . ?
C2 C7 H7A 109.3 . . ?
C6 C7 H7AB 109.3 . . ?
C2 C7 H7AB 109.3 . . ?
H7A C7 H7AB 108.0 . . ?
C5 C6 C7 112.1(6) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6AB 109.2 . . ?
C7 C6 H6AB 109.2 . . ?
H6A C6 H6AB 107.9 . . ?
C50 N6 C51 118.6(3) . . ?
C50 N6 Pd1 124.2(3) . 2_656 ?
C51 N6 Pd1 117.2(2) . 2_656 ?
C6 C5 C4 111.1(5) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5AB 109.4 . . ?
C4 C5 H5AB 109.4 . . ?
H5A C5 H5AB 108.0 . . ?
C45 N5 C46 119.5(3) . . ?
C45 N5 Pd2 123.6(2) . . ?
C46 N5 Pd2 117.0(2) . . ?
N1 C11 C10 121.1(4) . . ?
N1 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N1 C12 C8 124.1(3) . . ?
N1 C12 H12 118.0 . . ?
C8 C12 H12 118.0 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C17 C13 C14 116.6(3) . . ?
C17 C13 Si1 119.2(3) . . ?
C14 C13 Si1 124.2(3) . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N2 C16 C15 121.3(4) . . ?
N2 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N2 C17 C13 123.5(3) . . ?
N2 C17 H17 118.2 . . ?
C13 C17 H17 118.2 . . ?
C24 C19 C20 109.9(3) . . ?
C24 C19 Si2 113.0(3) . . ?
C20 C19 Si2 112.0(2) . . ?
C24 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
Si2 C19 H19 107.2 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F2 C01Z F3 108.1(4) . . ?
F2 C01Z F1 107.8(4) . . ?
F3 C01Z F1 106.8(4) . . ?
F2 C01Z S1 112.2(3) . . ?
F3 C01Z S1 111.0(3) . . ?
F1 C01Z S1 110.7(3) . . ?
C21 C20 C19 111.4(3) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.4(4) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 110.7(4) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.5(4) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 111.4(4) . . ?
C23 C24 H24A 109.3 . . ?
C19 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C19 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N3 C28 C27 120.7(3) . . ?
N3 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C29 C25 C26 116.4(3) . . ?
C29 C25 Si2 122.1(2) . . ?
C26 C25 Si2 121.5(3) . . ?
N4 Pd2 N5 89.55(12) . . ?
N4 Pd2 N8 87.26(11) . . ?
N5 Pd2 N8 175.92(12) . . ?
N4 Pd2 N2 177.69(11) . 2_656 ?
N5 Pd2 N2 90.90(12) . 2_656 ?
N8 Pd2 N2 92.19(12) . 2_656 ?
C7 C2 C3 111.3(4) . . ?
C7 C2 Si1 109.8(3) . . ?
C3 C2 Si1 110.0(3) . . ?
C7 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
Si1 C2 H2 108.6 . . ?
C16 N2 C17 119.1(3) . . ?
C16 N2 Pd2 124.2(3) . 2_656 ?
C17 N2 Pd2 116.7(2) . 2_656 ?
C18 Si2 C30 110.14(16) . . ?
C18 Si2 C19 113.86(17) . . ?
C30 Si2 C19 107.54(15) . . ?
C18 Si2 C25 109.82(15) . . ?
C30 Si2 C25 107.57(15) . . ?
C19 Si2 C25 107.69(17) . . ?
O8 S2 O9 115.9(2) . . ?
O8 S2 O7 115.3(3) . . ?
O9 S2 O7 111.4(2) . . ?
O8 S2 C02W 104.2(2) . . ?
O9 S2 C02W 104.1(2) . . ?
O7 S2 C02W 104.2(3) . . ?
N3 C29 C25 123.2(3) . . ?
N3 C29 H29 118.4 . . ?
C25 C29 H29 118.4 . . ?
F5 C02W F6 108.0(6) . . ?
F5 C02W F4 109.4(5) . . ?
F6 C02W F4 107.5(5) . . ?
F5 C02W S2 111.4(4) . . ?
F6 C02W S2 110.8(4) . . ?
F4 C02W S2 109.7(4) . . ?
F8 C036 F9 107.5(8) . . ?
F8 C036 F7 111.5(10) . . ?
F9 C036 F7 108.7(9) . . ?
F8 C036 S3 110.9(8) . . ?
F9 C036 S3 108.2(8) . . ?
F7 C036 S3 109.9(6) . . ?
C37 C36 C41 111.1(3) . . ?
C37 C36 Si3 111.4(2) . . ?
C41 C36 Si3 109.8(2) . . ?
C37 C36 H36 108.2 . . ?
C41 C36 H36 108.2 . . ?
Si3 C36 H36 108.2 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C34 C30 122.5(3) . . ?
N4 C34 H34 118.7 . . ?
C30 C34 H34 118.7 . . ?
N4 C33 C32 120.9(3) . . ?
N4 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.6 . . ?
C34 C30 C31 116.2(3) . . ?
C34 C30 Si2 121.9(2) . . ?
C31 C30 Si2 121.9(3) . . ?
C38 C37 C36 111.5(3) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C37 111.3(4) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C40 C39 C38 110.8(5) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 C41 111.0(4) . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C36 111.5(4) . . ?
C40 C41 H41A 109.3 . . ?
C36 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C36 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C46 C42 C43 116.3(3) . . ?
C46 C42 Si3 118.9(3) . . ?
C43 C42 Si3 124.7(3) . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
N5 C45 C44 121.4(3) . . ?
N5 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
N5 C46 C42 123.5(3) . . ?
N5 C46 H46 118.3 . . ?
C42 C46 H46 118.3 . . ?
C48 C47 C51 116.2(3) . . ?
C48 C47 Si3 123.4(3) . . ?
C51 C47 Si3 120.3(3) . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 119.5(5) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
N6 C50 C49 121.6(4) . . ?
N6 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
N6 C51 C47 124.1(3) . . ?
N6 C51 H51 117.9 . . ?
C47 C51 H51 117.9 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 110.6(4) . . ?
C58 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C58 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C55 C54 C53 112.0(5) . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 C56 112.1(5) . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 C57 111.1(4) . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C58 C57 C56 111.1(4) . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C56 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 C53 110.6(4) . . ?
C57 C58 Si4 114.1(3) . . ?
C53 C58 Si4 110.6(3) . . ?
C57 C58 H58 107.0 . . ?
C53 C58 H58 107.0 . . ?
Si4 C58 H58 107.0 . . ?
C63 C59 C60 116.4(3) . . ?
C63 C59 Si4 122.1(2) . . ?
C60 C59 Si4 121.5(3) . . ?
C61 C60 C59 120.0(4) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C60 119.7(4) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
N7 C62 C61 120.9(4) . . ?
N7 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
N7 C63 C59 123.5(3) . . ?
N7 C63 H63 118.3 . . ?
C59 C63 H63 118.3 . . ?
C68 C64 C65 116.4(3) . . ?
C68 C64 Si4 122.7(2) . . ?
C65 C64 Si4 120.9(2) . . ?
C66 C65 C64 120.2(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
N8 C67 C66 120.8(3) . . ?
N8 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
N8 C68 C64 123.0(3) . . ?
N8 C68 H68 118.5 . . ?
C64 C68 H68 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 55.9(7) . . . . ?
C10 C9 C8 C12 0.4(8) . . . . ?
C10 C9 C8 Si1 -178.5(5) . . . . ?
C1 Si1 C8 C12 -28.0(3) . . . . ?
C2 Si1 C8 C12 -149.1(3) . . . . ?
C13 Si1 C8 C12 88.7(3) . . . . ?
C1 Si1 C8 C9 150.8(4) . . . . ?
C2 Si1 C8 C9 29.7(5) . . . . ?
C13 Si1 C8 C9 -92.4(4) . . . . ?
C2 C7 C6 C5 -54.2(7) . . . . ?
C7 C6 C5 C4 56.8(7) . . . . ?
C3 C4 C5 C6 -57.5(7) . . . . ?
C12 N1 C11 C10 -0.2(8) . . . . ?
Pd1 N1 C11 C10 172.6(5) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
N1 C11 C10 C9 -0.1(10) . . . . ?
C11 N1 C12 C8 0.7(6) . . . . ?
Pd1 N1 C12 C8 -172.6(3) . . . . ?
C9 C8 C12 N1 -0.8(6) . . . . ?
Si1 C8 C12 N1 178.2(3) . . . . ?
C15 C14 C13 C17 0.7(5) . . . . ?
C15 C14 C13 Si1 -176.9(3) . . . . ?
C1 Si1 C13 C17 15.6(3) . . . . ?
C2 Si1 C13 C17 137.2(3) . . . . ?
C8 Si1 C13 C17 -101.0(3) . . . . ?
C1 Si1 C13 C14 -167.0(3) . . . . ?
C2 Si1 C13 C14 -45.3(4) . . . . ?
C8 Si1 C13 C14 76.5(3) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C14 C15 C16 N2 0.3(6) . . . . ?
C14 C13 C17 N2 0.3(5) . . . . ?
Si1 C13 C17 N2 177.9(2) . . . . ?
O4 S1 C01Z F2 60.6(4) . . . . ?
O5 S1 C01Z F2 -60.3(4) . . . . ?
O6 S1 C01Z F2 -178.6(3) . . . . ?
O4 S1 C01Z F3 -60.4(4) . . . . ?
O5 S1 C01Z F3 178.6(3) . . . . ?
O6 S1 C01Z F3 60.3(4) . . . . ?
O4 S1 C01Z F1 -178.9(3) . . . . ?
O5 S1 C01Z F1 60.1(3) . . . . ?
O6 S1 C01Z F1 -58.1(3) . . . . ?
C24 C19 C20 C21 -55.3(5) . . . . ?
Si2 C19 C20 C21 178.2(4) . . . . ?
C19 C20 C21 C22 56.0(6) . . . . ?
C20 C21 C22 C23 -55.9(6) . . . . ?
C21 C22 C23 C24 56.1(6) . . . . ?
C22 C23 C24 C19 -56.7(5) . . . . ?
C20 C19 C24 C23 55.5(4) . . . . ?
Si2 C19 C24 C23 -178.6(3) . . . . ?
C29 N3 C28 C27 0.9(6) . . . . ?
Pd1 N3 C28 C27 -176.0(4) . . . . ?
N3 C28 C27 C26 -1.2(8) . . . . ?
C28 C27 C26 C25 0.2(8) . . . . ?
C27 C26 C25 C29 1.0(7) . . . . ?
C27 C26 C25 Si2 -179.0(4) . . . . ?
C6 C7 C2 C3 52.2(7) . . . . ?
C6 C7 C2 Si1 174.2(5) . . . . ?
C4 C3 C2 C7 -53.2(5) . . . . ?
C4 C3 C2 Si1 -175.1(4) . . . . ?
C1 Si1 C2 C7 -56.0(4) . . . . ?
C13 Si1 C2 C7 -176.3(4) . . . . ?
C8 Si1 C2 C7 63.5(4) . . . . ?
C1 Si1 C2 C3 66.7(4) . . . . ?
C13 Si1 C2 C3 -53.5(4) . . . . ?
C8 Si1 C2 C3 -173.7(3) . . . . ?
C15 C16 N2 C17 0.6(5) . . . . ?
C15 C16 N2 Pd2 179.1(3) . . . 2_656 ?
C13 C17 N2 C16 -0.9(5) . . . . ?
C13 C17 N2 Pd2 -179.5(2) . . . 2_656 ?
C24 C19 Si2 C18 -70.7(3) . . . . ?
C20 C19 Si2 C18 54.1(3) . . . . ?
C24 C19 Si2 C30 51.6(3) . . . . ?
C20 C19 Si2 C30 176.4(3) . . . . ?
C24 C19 Si2 C25 167.3(3) . . . . ?
C20 C19 Si2 C25 -67.9(3) . . . . ?
C29 C25 Si2 C18 8.0(4) . . . . ?
C26 C25 Si2 C18 -172.0(3) . . . . ?
C29 C25 Si2 C30 -111.8(3) . . . . ?
C26 C25 Si2 C30 68.1(4) . . . . ?
C29 C25 Si2 C19 132.5(3) . . . . ?
C26 C25 Si2 C19 -47.5(4) . . . . ?
C28 N3 C29 C25 0.4(6) . . . . ?
Pd1 N3 C29 C25 177.3(3) . . . . ?
C26 C25 C29 N3 -1.3(6) . . . . ?
Si2 C25 C29 N3 178.7(3) . . . . ?
O8 S2 C02W F5 53.6(5) . . . . ?
O9 S2 C02W F5 -68.3(5) . . . . ?
O7 S2 C02W F5 174.9(4) . . . . ?
O8 S2 C02W F6 173.9(4) . . . . ?
O9 S2 C02W F6 51.9(5) . . . . ?
O7 S2 C02W F6 -64.9(5) . . . . ?
O8 S2 C02W F4 -67.6(4) . . . . ?
O9 S2 C02W F4 170.4(4) . . . . ?
O7 S2 C02W F4 53.6(4) . . . . ?
C35 Si3 C36 C37 67.1(3) . . . . ?
C47 Si3 C36 C37 -172.4(3) . . . . ?
C42 Si3 C36 C37 -54.8(3) . . . . ?
C35 Si3 C36 C41 -56.4(3) . . . . ?
C47 Si3 C36 C41 64.2(3) . . . . ?
C42 Si3 C36 C41 -178.3(3) . . . . ?
C33 N4 C34 C30 -0.6(5) . . . . ?
Pd2 N4 C34 C30 177.1(2) . . . . ?
C34 N4 C33 C32 0.9(5) . . . . ?
Pd2 N4 C33 C32 -176.8(3) . . . . ?
N4 C33 C32 C31 -1.0(5) . . . . ?
C33 C32 C31 C30 0.8(5) . . . . ?
N4 C34 C30 C31 0.4(5) . . . . ?
N4 C34 C30 Si2 178.3(2) . . . . ?
C32 C31 C30 C34 -0.5(5) . . . . ?
C32 C31 C30 Si2 -178.4(3) . . . . ?
C18 Si2 C30 C34 -1.0(3) . . . . ?
C19 Si2 C30 C34 -125.6(3) . . . . ?
C25 Si2 C30 C34 118.6(3) . . . . ?
C18 Si2 C30 C31 176.8(3) . . . . ?
C19 Si2 C30 C31 52.2(3) . . . . ?
C25 Si2 C30 C31 -63.6(3) . . . . ?
C41 C36 C37 C38 -53.2(5) . . . . ?
Si3 C36 C37 C38 -175.9(4) . . . . ?
C36 C37 C38 C39 55.5(6) . . . . ?
C37 C38 C39 C40 -57.6(7) . . . . ?
C38 C39 C40 C41 57.6(7) . . . . ?
C39 C40 C41 C36 -55.8(6) . . . . ?
C37 C36 C41 C40 53.4(5) . . . . ?
Si3 C36 C41 C40 177.0(4) . . . . ?
C35 Si3 C42 C46 18.5(3) . . . . ?
C36 Si3 C42 C46 142.0(3) . . . . ?
C47 Si3 C42 C46 -98.3(3) . . . . ?
C35 Si3 C42 C43 -163.7(3) . . . . ?
C36 Si3 C42 C43 -40.2(4) . . . . ?
C47 Si3 C42 C43 79.5(3) . . . . ?
C46 C42 C43 C44 -1.4(6) . . . . ?
Si3 C42 C43 C44 -179.3(3) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
C46 N5 C45 C44 -1.2(6) . . . . ?
Pd2 N5 C45 C44 179.2(3) . . . . ?
C43 C44 C45 N5 0.9(7) . . . . ?
C45 N5 C46 C42 0.2(5) . . . . ?
Pd2 N5 C46 C42 179.8(3) . . . . ?
C43 C42 C46 N5 1.1(5) . . . . ?
Si3 C42 C46 N5 179.1(3) . . . . ?
C35 Si3 C47 C48 161.9(5) . . . . ?
C36 Si3 C47 C48 39.8(5) . . . . ?
C42 Si3 C47 C48 -81.4(5) . . . . ?
C35 Si3 C47 C51 -22.0(4) . . . . ?
C36 Si3 C47 C51 -144.0(3) . . . . ?
C42 Si3 C47 C51 94.7(3) . . . . ?
C51 C47 C48 C49 -1.3(9) . . . . ?
Si3 C47 C48 C49 175.0(6) . . . . ?
C47 C48 C49 C50 2.7(13) . . . . ?
C51 N6 C50 C49 -0.2(10) . . . . ?
Pd1 N6 C50 C49 177.8(6) 2_656 . . . ?
C48 C49 C50 N6 -2.0(13) . . . . ?
C50 N6 C51 C47 1.7(7) . . . . ?
Pd1 N6 C51 C47 -176.4(3) 2_656 . . . ?
C48 C47 C51 N6 -1.0(6) . . . . ?
Si3 C47 C51 N6 -177.3(3) . . . . ?
C58 C53 C54 C55 -53.8(7) . . . . ?
C53 C54 C55 C56 54.4(7) . . . . ?
C54 C55 C56 C57 -55.8(7) . . . . ?
C55 C56 C57 C58 56.9(6) . . . . ?
C56 C57 C58 C53 -56.7(5) . . . . ?
C56 C57 C58 Si4 177.8(3) . . . . ?
C54 C53 C58 C57 54.6(6) . . . . ?
C54 C53 C58 Si4 -177.9(4) . . . . ?
C52 Si4 C58 C57 75.9(3) . . . . ?
C64 Si4 C58 C57 -46.8(3) . . . . ?
C59 Si4 C58 C57 -161.4(3) . . . . ?
C52 Si4 C58 C53 -49.5(4) . . . . ?
C64 Si4 C58 C53 -172.2(3) . . . . ?
C59 Si4 C58 C53 73.1(3) . . . . ?
C52 Si4 C59 C63 -12.9(4) . . . . ?
C58 Si4 C59 C63 -137.7(3) . . . . ?
C64 Si4 C59 C63 105.5(3) . . . . ?
C52 Si4 C59 C60 168.7(4) . . . . ?
C58 Si4 C59 C60 43.9(4) . . . . ?
C64 Si4 C59 C60 -72.8(4) . . . . ?
C63 C59 C60 C61 -0.8(8) . . . . ?
Si4 C59 C60 C61 177.6(5) . . . . ?
C59 C60 C61 C62 -0.2(10) . . . . ?
C63 N7 C62 C61 -1.7(8) . . . . ?
Pd1 N7 C62 C61 176.9(5) . . . . ?
C60 C61 C62 N7 1.5(11) . . . . ?
C62 N7 C63 C59 0.7(6) . . . . ?
Pd1 N7 C63 C59 -177.9(3) . . . . ?
C60 C59 C63 N7 0.5(6) . . . . ?
Si4 C59 C63 N7 -177.9(3) . . . . ?
C52 Si4 C64 C68 -8.4(3) . . . . ?
C58 Si4 C64 C68 116.8(3) . . . . ?
C59 Si4 C64 C68 -127.4(3) . . . . ?
C52 Si4 C64 C65 170.8(3) . . . . ?
C58 Si4 C64 C65 -64.0(4) . . . . ?
C59 Si4 C64 C65 51.8(3) . . . . ?
C68 C64 C65 C66 0.2(6) . . . . ?
Si4 C64 C65 C66 -179.1(3) . . . . ?
C64 C65 C66 C67 -1.0(7) . . . . ?
C68 N8 C67 C66 1.3(5) . . . . ?
Pd2 N8 C67 C66 172.8(3) . . . . ?
C65 C66 C67 N8 0.3(6) . . . . ?
C67 N8 C68 C64 -2.2(5) . . . . ?
Pd2 N8 C68 C64 -173.5(3) . . . . ?
C65 C64 C68 N8 1.4(5) . . . . ?
Si4 C64 C68 N8 -179.3(3) . . . . ?

_refine_diff_density_max         3.755
_refine_diff_density_min         -3.382
_refine_diff_density_rms         0.155




















_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: H2O, ethyl acetate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BF4_exchange_sq
_database_code_depnum_ccdc_archive 'CCDC 1966349'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2019-11-18 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          539
_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          SQUEEZE
_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





















_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: H2O, Ethyl acetate'
