#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:22:09 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557773.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1557773
loop_
_publ_author_name
'Tashiro, Shohei'
'Umeki, Tsutomu'
'Kubota, Ryou'
'Shionoya, Mitsuhiko'
_publ_section_title
;
 Face-selective adsorption of a prochiral compound on the chiral
 pore-surface of a metal-macrocycle framework (MMF) directed towards
 stereoselective reactions.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              197
_journal_page_last               209
_journal_paper_doi               10.1039/d0fd00019a
_journal_volume                  225
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety
'2(C42 H42 Cl6 N6 Pd3), 0.401(C6 H7 O6), 0.5(C O), 7.224(O)'
_chemical_formula_sum            'C86.9 H86.8 Cl12 N12 O10.13 Pd6'
_chemical_formula_weight         2525.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-12-27 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.1321(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.1814(3)
_cell_length_b                   52.5455(10)
_cell_length_c                   19.8435(4)
_cell_measurement_reflns_used    111430
_cell_measurement_temperature    95
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.63
_cell_volume                     14783.9(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      95
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            145572
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.513
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5012.96
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.30
_refine_diff_density_min         -1.32
_refine_ls_abs_structure_details
;
 Flack x determined using 18528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     2189
_refine_ls_number_reflns         67276
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1532P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2227
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                49578
_reflns_number_total             67276
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0fd00019a1.cif
_cod_data_source_block           mannose@MMF
_cod_depositor_comments
'Adding full bibliography for 1557771--1557774.cif.'
_cod_original_cell_volume        14783.8(5)
_cod_database_code               1557773
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.75955(5) 0.68206(2) 0.58824(4) 0.03414(16) Uani 1 1 d . . . . .
Pd2 Pd 0.57883(6) 0.68104(2) 1.03488(4) 0.0513(2) Uani 1 1 d . . . . .
Pd3 Pd 0.14620(5) 0.71522(2) 0.72437(4) 0.03911(18) Uani 1 1 d . . . . .
Cl1 Cl 0.73826(16) 0.72589(5) 0.58811(13) 0.0392(5) Uani 1 1 d . . . . .
Cl2 Cl 0.92143(15) 0.68498(5) 0.57959(13) 0.0413(5) Uani 1 1 d . . . . .
Cl3 Cl 0.6369(2) 0.71986(7) 1.00137(18) 0.0614(8) Uani 1 1 d . . . . .
Cl4 Cl 0.5084(2) 0.69826(8) 1.12833(17) 0.0668(9) Uani 1 1 d . . . . .
Cl5 Cl 0.18295(19) 0.74680(6) 0.80122(15) 0.0506(7) Uani 1 1 d . . . . .
Cl6 Cl 0.1076(2) 0.74392(6) 0.64130(16) 0.0532(7) Uani 1 1 d . . . . .
N1 N 0.6190(5) 0.67599(16) 0.5820(4) 0.0353(18) Uani 1 1 d . . . . .
H1N H 0.592698 0.686808 0.544706 0.042 Uiso 1 1 calc R U . . .
N2 N 0.7695(6) 0.64344(18) 0.5948(5) 0.041(2) Uani 1 1 d . . . . .
H2N H 0.815809 0.638044 0.560234 0.049 Uiso 1 1 calc R U . . .
N3 N 0.6445(7) 0.6632(2) 0.9555(5) 0.053(2) Uani 1 1 d . . . . .
H3N H 0.711887 0.668810 0.955170 0.063 Uiso 1 1 calc R U . . .
N4 N 0.5323(7) 0.6457(2) 1.0578(5) 0.060(3) Uani 1 1 d . . . . .
H4N H 0.551640 0.642256 1.105717 0.072 Uiso 1 1 calc R U . . .
N5 N 0.1807(6) 0.68784(18) 0.7937(4) 0.040(2) Uani 1 1 d . . . . .
H5N H 0.152669 0.692599 0.837830 0.048 Uiso 1 1 calc R U . . .
N6 N 0.1089(5) 0.68503(18) 0.6644(4) 0.0381(19) Uani 1 1 d . . . . .
H6N H 0.041580 0.688148 0.650787 0.046 Uiso 1 1 calc R U . . .
C1 C 0.6048(6) 0.6490(2) 0.5630(5) 0.038(2) Uani 1 1 d D . . . .
C2 C 0.5194(7) 0.6408(2) 0.5320(6) 0.048(3) Uani 1 1 d D . . . .
H2 H 0.469661 0.652365 0.521605 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5120(8) 0.6147(2) 0.5176(6) 0.047(3) Uani 1 1 d D . . . .
H3 H 0.456009 0.608452 0.496521 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5835(8) 0.5982(2) 0.5331(7) 0.057(3) Uani 1 1 d D . . . .
H4 H 0.574652 0.580487 0.525743 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6675(8) 0.6069(2) 0.5590(6) 0.049(3) Uani 1 1 d D . . . .
H5 H 0.718596 0.595509 0.566970 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6768(7) 0.6327(2) 0.5734(5) 0.041(2) Uani 1 1 d D . . . .
C7 C 0.8079(7) 0.6342(2) 0.6619(6) 0.044(2) Uani 1 1 d . . . . .
H7A H 0.809502 0.615376 0.661561 0.053 Uiso 1 1 calc R U . . .
H7B H 0.873587 0.640337 0.667860 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7523(7) 0.6428(2) 0.7194(5) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.7815(7) 0.6658(2) 0.7541(6) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.835457 0.674817 0.739728 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6700(8) 0.6308(2) 0.7410(6) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.648172 0.615899 0.718438 0.056 Uiso 1 1 calc R U . . .
C11 C 0.7311(8) 0.6745(2) 0.8079(6) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.752803 0.689242 0.831131 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6203(7) 0.6402(3) 0.7946(6) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.565245 0.631426 0.808265 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6480(8) 0.6623(2) 0.8298(6) 0.048(3) Uani 1 1 d . . . . .
C14 C 0.5960(7) 0.6718(3) 0.8889(5) 0.048(3) Uani 1 1 d . . . . .
H14A H 0.530480 0.665332 0.887015 0.058 Uiso 1 1 calc R U . . .
H14B H 0.593393 0.690663 0.887489 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6417(8) 0.6367(3) 0.9723(8) 0.060(4) Uani 1 1 d . . . . .
C16 C 0.7035(11) 0.6193(3) 0.9332(7) 0.069(4) Uani 1 1 d . . . . .
H16 H 0.742424 0.625454 0.898372 0.083 Uiso 1 1 calc R U . . .
C17 C 0.7009(12) 0.5946(3) 0.9501(10) 0.085(5) Uani 1 1 d . . . . .
H17 H 0.743798 0.583323 0.929186 0.102 Uiso 1 1 calc R U . . .
C18 C 0.6398(15) 0.5847(4) 0.9958(10) 0.094(6) Uani 1 1 d . . . . .
H18 H 0.637769 0.566998 1.004912 0.113 Uiso 1 1 calc R U . . .
C19 C 0.5790(11) 0.6021(3) 1.0294(9) 0.077(4) Uani 1 1 d . . . . .
H19 H 0.535583 0.596145 1.061624 0.092 Uiso 1 1 calc R U . . .
C20 C 0.5842(10) 0.6272(3) 1.0148(7) 0.062(3) Uani 1 1 d . . . . .
C21 C 0.4273(9) 0.6424(3) 1.0528(6) 0.059(3) Uani 1 1 d . . . . .
H21A H 0.411815 0.624088 1.056446 0.071 Uiso 1 1 calc R U . . .
H21B H 0.397766 0.651335 1.090920 0.071 Uiso 1 1 calc R U . . .
C22 C 0.3879(8) 0.6524(3) 0.9887(7) 0.057(3) Uani 1 1 d . . . . .
C23 C 0.3589(8) 0.6786(3) 0.9852(6) 0.057(3) Uani 1 1 d . . . . .
H23 H 0.362944 0.688826 1.024560 0.068 Uiso 1 1 calc R U . . .
C24 C 0.3805(8) 0.6379(3) 0.9291(7) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.397662 0.620404 0.929713 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3262(8) 0.6888(3) 0.9273(7) 0.054(3) Uani 1 1 d . . . . .
H25 H 0.306367 0.706067 0.926697 0.065 Uiso 1 1 calc R U . . .
C26 C 0.3486(8) 0.6489(3) 0.8702(7) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.345566 0.638806 0.830498 0.063 Uiso 1 1 calc R U . . .
C27 C 0.3205(7) 0.6742(2) 0.8665(6) 0.045(3) Uani 1 1 d . . . . .
C28 C 0.2869(7) 0.6865(2) 0.8027(6) 0.044(2) Uani 1 1 d . . . . .
H28A H 0.312955 0.677028 0.764199 0.053 Uiso 1 1 calc R U . . .
H28B H 0.312471 0.704030 0.801150 0.053 Uiso 1 1 calc R U . . .
C29 C 0.1348(5) 0.6618(2) 0.7689(5) 0.034(2) Uani 1 1 d . . . . .
C30 C 0.1314(8) 0.6427(3) 0.8141(7) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.151156 0.644519 0.859903 0.068 Uiso 1 1 calc R U . . .
C31 C 0.0961(9) 0.6198(3) 0.7876(8) 0.066(4) Uani 1 1 d . . . . .
H31 H 0.094063 0.604988 0.814959 0.079 Uiso 1 1 calc R U . . .
C32 C 0.0637(8) 0.6189(2) 0.7204(7) 0.050(3) Uani 1 1 d . . . . .
H32 H 0.037801 0.603493 0.702910 0.060 Uiso 1 1 calc R U . . .
C33 C 0.0690(8) 0.6399(3) 0.6799(7) 0.055(3) Uani 1 1 d . . . . .
H33 H 0.046797 0.639114 0.634431 0.065 Uiso 1 1 calc R U . . .
C34 C 0.1074(7) 0.6625(2) 0.7058(6) 0.042(2) Uani 1 1 d . . . . .
C35 C 0.1606(6) 0.6824(3) 0.5996(5) 0.043(2) Uani 1 1 d . . . . .
H35A H 0.144363 0.696890 0.569763 0.052 Uiso 1 1 calc R U . . .
H35B H 0.140211 0.666550 0.576603 0.052 Uiso 1 1 calc R U . . .
C36 C 0.2677(6) 0.6817(2) 0.6115(5) 0.038(2) Uani 1 1 d . . . . .
C37 C 0.3192(7) 0.7025(2) 0.5941(5) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.289018 0.716828 0.574075 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3130(7) 0.6605(2) 0.6394(6) 0.042(2) Uani 1 1 d . . . . .
H38 H 0.277615 0.645567 0.648189 0.050 Uiso 1 1 calc R U . . .
C39 C 0.4159(7) 0.7026(2) 0.6058(5) 0.040(2) Uani 1 1 d . . . . .
H39 H 0.451591 0.717027 0.592578 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4082(7) 0.6609(2) 0.6544(6) 0.043(2) Uani 1 1 d . . . . .
H40 H 0.437513 0.646964 0.676813 0.051 Uiso 1 1 calc R U . . .
C41 C 0.4614(6) 0.6824(2) 0.6362(5) 0.039(2) Uani 1 1 d . . . . .
C42 C 0.5683(6) 0.6830(2) 0.6466(5) 0.038(2) Uani 1 1 d . . . . .
H42A H 0.586618 0.670923 0.682816 0.046 Uiso 1 1 calc R U . . .
H42B H 0.587891 0.700286 0.661172 0.046 Uiso 1 1 calc R U . . .
Pd4 Pd 0.46329(5) 0.76902(2) 0.57314(5) 0.0443(2) Uani 1 1 d . . . . .
Pd5 Pd 0.97738(8) 0.85698(2) 0.80631(6) 0.0582(3) Uani 1 1 d . . . . .
Pd6 Pd 0.51617(9) 0.93946(2) 0.65646(9) 0.0843(4) Uani 1 1 d . . . . .
Cl7 Cl 0.3226(2) 0.76669(6) 0.51229(18) 0.0578(7) Uani 1 1 d . . . . .
Cl8 Cl 0.55121(19) 0.77647(6) 0.47884(16) 0.0530(7) Uani 1 1 d . . . . .
Cl9 Cl 1.0102(5) 0.84477(9) 0.9149(2) 0.0990(15) Uani 1 1 d . . . . .
Cl10 Cl 0.9369(3) 0.89741(7) 0.8412(2) 0.0785(11) Uani 1 1 d . . . . .
Cl11 Cl 0.5917(3) 0.97828(8) 0.6535(4) 0.107(2) Uani 1 1 d . . . . .
Cl12 Cl 0.5167(5) 0.93529(14) 0.5409(4) 0.129(2) Uani 1 1 d . . . . .
N7 N 0.3946(6) 0.76384(18) 0.6627(5) 0.046(2) Uani 1 1 d D . . . .
H7N H 0.353112 0.748614 0.656123 0.056 Uiso 1 1 calc R U . . .
N8 N 0.5826(6) 0.76982(17) 0.6316(5) 0.0406(19) Uani 1 1 d D . . . .
H8N H 0.631121 0.759032 0.609431 0.049 Uiso 1 1 calc R U . . .
N9 N 1.0318(7) 0.82396(19) 0.7730(6) 0.056(3) Uani 1 1 d D . . . .
H9N H 1.094692 0.822132 0.796171 0.068 Uiso 1 1 calc R U . . .
N10 N 0.9502(7) 0.8648(2) 0.7064(6) 0.059(3) Uani 1 1 d D . . . .
H10N H 0.972707 0.882470 0.697507 0.070 Uiso 1 1 calc R U . . .
N11 N 0.5055(9) 0.9391(2) 0.7503(10) 0.103(4) Uani 1 1 d D U . . .
H11N H 0.477776 0.956216 0.759634 0.124 Uiso 1 1 calc R U . . .
N12 N 0.4458(9) 0.9061(2) 0.6661(9) 0.087(4) Uani 1 1 d D U . . .
H12N H 0.394527 0.905108 0.630874 0.104 Uiso 1 1 calc R U . . .
C43 C 0.4652(7) 0.7567(2) 0.7147(7) 0.045(3) Uani 1 1 d . . . . .
C44 C 0.4390(8) 0.7479(3) 0.7773(8) 0.058(3) Uani 1 1 d . . . . .
H44 H 0.374743 0.747969 0.789968 0.070 Uiso 1 1 calc R U . . .
C45 C 0.5095(9) 0.7387(3) 0.8217(8) 0.062(4) Uani 1 1 d . . . . .
H45 H 0.492518 0.731829 0.863982 0.075 Uiso 1 1 calc R U . . .
C46 C 0.6051(9) 0.7397(2) 0.8043(7) 0.053(3) Uani 1 1 d . . . . .
H46 H 0.652078 0.733615 0.834961 0.063 Uiso 1 1 calc R U . . .
C47 C 0.6310(8) 0.7495(2) 0.7429(7) 0.047(3) Uani 1 1 d . . . . .
H47 H 0.695708 0.750293 0.731546 0.056 Uiso 1 1 calc R U . . .
C48 C 0.5614(7) 0.7583(2) 0.6970(6) 0.043(2) Uani 1 1 d . . . . .
C49 C 0.6210(7) 0.79633(19) 0.6377(6) 0.042(2) Uani 1 1 d D . . . .
H49A H 0.574297 0.807116 0.660657 0.050 Uiso 1 1 calc R U . . .
H49B H 0.629638 0.803361 0.591939 0.050 Uiso 1 1 calc R U . . .
C50 C 0.7145(7) 0.7978(2) 0.6765(6) 0.041(2) Uani 1 1 d D . . . .
C51 C 0.7954(7) 0.7901(2) 0.6459(6) 0.044(2) Uani 1 1 d . . . . .
H51 H 0.792755 0.784389 0.600516 0.053 Uiso 1 1 calc R U . . .
C52 C 0.7172(8) 0.8058(2) 0.7434(6) 0.047(3) Uani 1 1 d . . . . .
H52 H 0.660933 0.810642 0.765290 0.056 Uiso 1 1 calc R U . . .
C53 C 0.8809(7) 0.7906(2) 0.6804(7) 0.047(3) Uani 1 1 d . . . . .
H53 H 0.936822 0.785366 0.658762 0.056 Uiso 1 1 calc R U . . .
C54 C 0.8046(9) 0.8067(2) 0.7779(6) 0.048(3) Uani 1 1 d . . . . .
H54 H 0.808116 0.812845 0.822900 0.057 Uiso 1 1 calc R U . . .
C55 C 0.8848(8) 0.7988(2) 0.7468(7) 0.048(3) Uani 1 1 d D . . . .
C56 C 0.9777(9) 0.7992(2) 0.7877(8) 0.062(4) Uani 1 1 d D . . . .
H56A H 1.016690 0.784365 0.775507 0.075 Uiso 1 1 calc R U . . .
H56B H 0.964374 0.798187 0.836370 0.075 Uiso 1 1 calc R U . . .
C57 C 1.0514(8) 0.8271(2) 0.7001(8) 0.054(3) Uani 1 1 d . U . . .
C58 C 1.1099(8) 0.8107(3) 0.6656(8) 0.063(3) Uani 1 1 d . U . . .
H58 H 1.139773 0.796911 0.688510 0.076 Uiso 1 1 calc R U . . .
C59 C 1.1247(9) 0.8145(3) 0.5972(9) 0.067(3) Uani 1 1 d . U . . .
H59 H 1.164950 0.803355 0.573366 0.080 Uiso 1 1 calc R U . . .
C60 C 1.0821(10) 0.8339(3) 0.5649(9) 0.069(3) Uani 1 1 d . U . . .
H60 H 1.092471 0.836597 0.518331 0.082 Uiso 1 1 calc R U . . .
C61 C 1.0212(10) 0.8505(3) 0.6008(8) 0.062(3) Uani 1 1 d . U . . .
H61 H 0.985349 0.863110 0.577521 0.075 Uiso 1 1 calc R U . . .
C62 C 1.0145(6) 0.84765(17) 0.6757(6) 0.041(2) Uani 1 1 d . U . . .
C63 C 0.8486(8) 0.8631(2) 0.6821(8) 0.060(3) Uani 1 1 d D . . . .
H63A H 0.845580 0.865944 0.632772 0.072 Uiso 1 1 calc R U . . .
H63B H 0.824312 0.845775 0.690995 0.072 Uiso 1 1 calc R U . . .
C64 C 0.7870(10) 0.8823(3) 0.7162(8) 0.063(3) Uani 1 1 d D . . . .
C65 C 0.7853(10) 0.9074(3) 0.6892(10) 0.073(4) Uani 1 1 d . . . . .
H65 H 0.821443 0.911754 0.651053 0.087 Uiso 1 1 calc R U . . .
C66 C 0.7277(11) 0.8763(3) 0.7696(9) 0.069(4) Uani 1 1 d . . . . .
H66 H 0.726577 0.859490 0.787201 0.083 Uiso 1 1 calc R U . . .
C67 C 0.7278(11) 0.9259(3) 0.7210(10) 0.079(5) Uani 1 1 d . . . . .
H67 H 0.731795 0.943148 0.707117 0.094 Uiso 1 1 calc R U . . .
C68 C 0.6712(12) 0.8948(3) 0.7966(9) 0.077(4) Uani 1 1 d . . . . .
H68 H 0.633630 0.890562 0.834106 0.092 Uiso 1 1 calc R U . . .
C69 C 0.6667(12) 0.9195(3) 0.7711(10) 0.078(5) Uani 1 1 d D . . . .
C70 C 0.5964(11) 0.9396(3) 0.7932(12) 0.107(8) Uani 1 1 d D . . . .
H70A H 0.625752 0.956589 0.789843 0.129 Uiso 1 1 calc R U . . .
H70B H 0.580779 0.936617 0.840935 0.129 Uiso 1 1 calc R U . . .
C71 C 0.4395(13) 0.9225(3) 0.7796(13) 0.094(4) Uani 1 1 d . U . . .
C72 C 0.3997(14) 0.9237(4) 0.8409(13) 0.104(4) Uani 1 1 d . U . . .
H72 H 0.423198 0.935632 0.873041 0.125 Uiso 1 1 calc R U . . .
C73 C 0.3263(16) 0.9081(4) 0.8578(14) 0.113(5) Uani 1 1 d . U . . .
H73 H 0.301224 0.908424 0.901797 0.135 Uiso 1 1 calc R U . . .
C74 C 0.2885(15) 0.8914(4) 0.8073(13) 0.105(4) Uani 1 1 d . U . . .
H74 H 0.235411 0.881150 0.817409 0.126 Uiso 1 1 calc R U . . .
C75 C 0.3273(13) 0.8898(3) 0.7439(13) 0.094(4) Uani 1 1 d . U . . .
H75 H 0.303008 0.878871 0.709568 0.113 Uiso 1 1 calc R U . . .
C76 C 0.4027(12) 0.9051(3) 0.7350(12) 0.089(3) Uani 1 1 d . U . . .
C77 C 0.5192(10) 0.8841(2) 0.6539(10) 0.080(5) Uani 1 1 d D . . . .
H77A H 0.543788 0.885279 0.607686 0.096 Uiso 1 1 calc R U . . .
H77B H 0.572929 0.885665 0.686271 0.096 Uiso 1 1 calc R U . . .
C78 C 0.4693(8) 0.8583(2) 0.6636(8) 0.056(3) Uani 1 1 d D . . . .
C79 C 0.4223(9) 0.8475(3) 0.6084(9) 0.063(4) Uani 1 1 d . . . . .
H79 H 0.419356 0.856177 0.566416 0.075 Uiso 1 1 calc R U . . .
C80 C 0.4741(9) 0.8457(2) 0.7246(8) 0.057(3) Uani 1 1 d . . . . .
H80 H 0.507683 0.852947 0.761840 0.068 Uiso 1 1 calc R U . . .
C81 C 0.3788(8) 0.8234(3) 0.6160(8) 0.058(3) Uani 1 1 d . . . . .
H81 H 0.348713 0.815662 0.577995 0.070 Uiso 1 1 calc R U . . .
C82 C 0.4291(9) 0.8224(3) 0.7310(8) 0.060(3) Uani 1 1 d . . . . .
H82 H 0.431669 0.813654 0.772985 0.072 Uiso 1 1 calc R U . . .
C83 C 0.3792(7) 0.8114(2) 0.6751(7) 0.049(3) Uani 1 1 d D . . . .
C84 C 0.3301(8) 0.7856(2) 0.6822(7) 0.054(3) Uani 1 1 d D . . . .
H84A H 0.310427 0.783286 0.729401 0.064 Uiso 1 1 calc R U . . .
H84B H 0.272685 0.785272 0.652974 0.064 Uiso 1 1 calc R U . . .
Pd7 Pd 0.73460(4) 0.70396(2) 0.42809(4) 0.03379(16) Uani 1 1 d . . . . .
Pd8 Pd 0.91526(6) 0.70539(2) -0.02000(4) 0.0471(2) Uani 1 1 d . . . . .
Pd9 Pd 1.34787(5) 0.67104(2) 0.29089(4) 0.04030(19) Uani 1 1 d . . . . .
Cl13 Cl 0.75672(16) 0.66001(5) 0.42834(13) 0.0396(5) Uani 1 1 d . . . . .
Cl14 Cl 0.57257(15) 0.70122(5) 0.43677(13) 0.0417(5) Uani 1 1 d . . . . .
Cl15 Cl 0.8566(2) 0.66641(7) 0.01340(17) 0.0571(7) Uani 1 1 d . . . . .
Cl16 Cl 0.9872(2) 0.68880(7) -0.11412(16) 0.0590(8) Uani 1 1 d . . . . .
Cl17 Cl 1.3136(2) 0.63970(6) 0.21267(16) 0.0572(8) Uani 1 1 d . . . . .
Cl18 Cl 1.3818(2) 0.64207(6) 0.37421(17) 0.0559(7) Uani 1 1 d . . . . .
N13 N 0.8768(5) 0.71012(18) 0.4332(4) 0.040(2) Uani 1 1 d . . . . .
H13N H 0.903408 0.699241 0.470326 0.049 Uiso 1 1 calc R U . . .
N14 N 0.7235(5) 0.74272(18) 0.4212(4) 0.0384(19) Uani 1 1 d . . . . .
H14N H 0.676601 0.748144 0.455353 0.046 Uiso 1 1 calc R U . . .
N15 N 0.8525(7) 0.7224(2) 0.0592(5) 0.049(2) Uani 1 1 d . . . . .
H15N H 0.785009 0.716889 0.059540 0.059 Uiso 1 1 calc R U . . .
N16 N 0.9593(7) 0.7413(2) -0.0413(5) 0.053(2) Uani 1 1 d . . . . .
H16N H 0.938237 0.744859 -0.088768 0.063 Uiso 1 1 calc R U . . .
N17 N 1.3155(6) 0.69857(18) 0.2211(5) 0.041(2) Uani 1 1 d . . . . .
H17N H 1.344083 0.693828 0.177139 0.049 Uiso 1 1 calc R U . . .
N18 N 1.3844(5) 0.70125(19) 0.3516(5) 0.041(2) Uani 1 1 d . . . . .
H18N H 1.451419 0.697945 0.365487 0.049 Uiso 1 1 calc R U . . .
C85 C 0.8899(7) 0.7369(2) 0.4533(5) 0.038(2) Uani 1 1 d . . . . .
C86 C 0.9731(6) 0.7459(2) 0.4826(5) 0.040(2) Uani 1 1 d . . . . .
H86 H 1.023521 0.734345 0.491402 0.048 Uiso 1 1 calc R U . . .
C87 C 0.9836(8) 0.7711(3) 0.4993(6) 0.050(3) Uani 1 1 d . . . . .
H87 H 1.039725 0.776932 0.521252 0.061 Uiso 1 1 calc R U . . .
C88 C 0.9116(9) 0.7881(3) 0.4836(6) 0.053(3) Uani 1 1 d . . . . .
H88 H 0.920691 0.805772 0.490818 0.063 Uiso 1 1 calc R U . . .
C89 C 0.8237(8) 0.7790(2) 0.4566(6) 0.047(3) Uani 1 1 d . . . . .
H89 H 0.772343 0.790338 0.448668 0.056 Uiso 1 1 calc R U . . .
C90 C 0.8156(6) 0.7538(2) 0.4424(5) 0.036(2) Uani 1 1 d . . . . .
C91 C 0.6883(7) 0.7527(2) 0.3536(5) 0.040(2) Uani 1 1 d . . . . .
H91A H 0.621255 0.747845 0.346964 0.048 Uiso 1 1 calc R U . . .
H91B H 0.691978 0.771486 0.353606 0.048 Uiso 1 1 calc R U . . .
C92 C 0.7434(7) 0.7426(2) 0.2968(5) 0.041(2) Uani 1 1 d . . . . .
C93 C 0.7130(7) 0.7210(3) 0.2616(5) 0.046(3) Uani 1 1 d . . . . .
H93 H 0.657019 0.712580 0.274748 0.056 Uiso 1 1 calc R U . . .
C94 C 0.8233(8) 0.7550(2) 0.2746(6) 0.046(3) Uani 1 1 d . . . . .
H94 H 0.842907 0.770317 0.296161 0.055 Uiso 1 1 calc R U . . .
C95 C 0.7646(8) 0.7114(3) 0.2064(6) 0.048(3) Uani 1 1 d . . . . .
H95 H 0.744197 0.696548 0.183174 0.057 Uiso 1 1 calc R U . . .
C96 C 0.8754(8) 0.7455(3) 0.2215(6) 0.051(3) Uani 1 1 d . . . . .
H96 H 0.932057 0.753722 0.208896 0.062 Uiso 1 1 calc R U . . .
C97 C 0.8447(7) 0.7241(2) 0.1870(6) 0.042(2) Uani 1 1 d . . . . .
C98 C 0.8985(9) 0.7146(3) 0.1250(5) 0.053(3) Uani 1 1 d . . . . .
H98A H 0.963605 0.721346 0.127093 0.064 Uiso 1 1 calc R U . . .
H98B H 0.902395 0.695775 0.126696 0.064 Uiso 1 1 calc R U . . .
C99 C 0.8549(10) 0.7497(3) 0.0432(8) 0.056(3) Uani 1 1 d . . . . .
C100 C 0.7951(13) 0.7666(3) 0.0831(8) 0.079(5) Uani 1 1 d . . . . .
H100 H 0.757017 0.760292 0.118184 0.095 Uiso 1 1 calc R U . . .
C101 C 0.7971(18) 0.7916(4) 0.0675(10) 0.107(7) Uani 1 1 d . . . . .
H101 H 0.756127 0.803004 0.089724 0.129 Uiso 1 1 calc R U . . .
C102 C 0.8566(19) 0.8005(4) 0.0207(11) 0.111(7) Uani 1 1 d . . . . .
H102 H 0.859612 0.818403 0.013583 0.133 Uiso 1 1 calc R U . . .
C103 C 0.9078(15) 0.7865(3) -0.0137(9) 0.082(5) Uani 1 1 d . . . . .
H103 H 0.947161 0.793212 -0.047561 0.099 Uiso 1 1 calc R U . . .
C104 C 0.9041(13) 0.7578(3) 0.0014(8) 0.075(5) Uani 1 1 d . . . . .
C105 C 1.0667(10) 0.7444(3) -0.0393(7) 0.067(4) Uani 1 1 d . . . . .
H10A H 1.083296 0.762622 -0.042929 0.080 Uiso 1 1 calc R U . . .
H10B H 1.094407 0.735295 -0.077923 0.080 Uiso 1 1 calc R U . . .
C106 C 1.1070(9) 0.7335(3) 0.0271(7) 0.059(3) Uani 1 1 d . . . . .
C107 C 1.1365(8) 0.7086(2) 0.0289(6) 0.050(3) Uani 1 1 d . . . . .
H107 H 1.134349 0.698579 -0.010996 0.060 Uiso 1 1 calc R U . . .
C108 C 1.1138(9) 0.7483(3) 0.0864(7) 0.058(3) Uani 1 1 d . . . . .
H108 H 1.094806 0.765685 0.085520 0.070 Uiso 1 1 calc R U . . .
C109 C 1.1702(8) 0.6979(3) 0.0903(6) 0.052(3) Uani 1 1 d . . . . .
H109 H 1.188986 0.680559 0.091651 0.062 Uiso 1 1 calc R U . . .
C110 C 1.1482(8) 0.7376(3) 0.1458(6) 0.052(3) Uani 1 1 d . . . . .
H110 H 1.152714 0.747747 0.185409 0.062 Uiso 1 1 calc R U . . .
C111 C 1.1759(7) 0.7124(2) 0.1482(5) 0.045(3) Uani 1 1 d . . . . .
C112 C 1.2071(8) 0.6996(3) 0.2117(6) 0.052(3) Uani 1 1 d . . . . .
H11A H 1.181965 0.682047 0.211951 0.062 Uiso 1 1 calc R U . . .
H11B H 1.180090 0.708783 0.250404 0.062 Uiso 1 1 calc R U . . .
C113 C 1.3599(6) 0.7251(2) 0.2462(5) 0.037(2) Uani 1 1 d . . . . .
C114 C 1.3675(9) 0.7430(3) 0.2037(7) 0.059(3) Uani 1 1 d . . . . .
H114 H 1.347971 0.741037 0.157887 0.070 Uiso 1 1 calc R U . . .
C115 C 1.4065(11) 0.7659(3) 0.2283(9) 0.073(4) Uani 1 1 d . . . . .
H115 H 1.414152 0.780165 0.199538 0.088 Uiso 1 1 calc R U . . .
C116 C 1.4339(9) 0.7670(3) 0.2975(7) 0.056(3) Uani 1 1 d . . . . .
H116 H 1.460065 0.782234 0.315595 0.067 Uiso 1 1 calc R U . . .
C117 C 1.4234(7) 0.7470(2) 0.3366(6) 0.049(3) Uani 1 1 d . . . . .
H117 H 1.440497 0.748323 0.382971 0.059 Uiso 1 1 calc R U . . .
C118 C 1.3878(7) 0.7239(2) 0.3117(6) 0.045(3) Uani 1 1 d . . . . .
C119 C 1.3325(7) 0.7038(2) 0.4170(5) 0.044(2) Uani 1 1 d . . . . .
H11C H 1.352327 0.719649 0.440075 0.053 Uiso 1 1 calc R U . . .
H11D H 1.349299 0.689287 0.446883 0.053 Uiso 1 1 calc R U . . .
C120 C 1.2268(7) 0.7042(2) 0.4051(5) 0.042(2) Uani 1 1 d . . . . .
C121 C 1.1744(6) 0.6837(2) 0.4221(5) 0.040(2) Uani 1 1 d . . . . .
H121 H 1.204971 0.669351 0.441763 0.048 Uiso 1 1 calc R U . . .
C122 C 1.1819(8) 0.7251(2) 0.3743(6) 0.046(3) Uani 1 1 d . . . . .
H122 H 1.216999 0.739649 0.361424 0.055 Uiso 1 1 calc R U . . .
C123 C 1.0772(7) 0.6832(2) 0.4117(5) 0.044(2) Uani 1 1 d . . . . .
H123 H 1.041615 0.668905 0.426034 0.053 Uiso 1 1 calc R U . . .
C124 C 1.0844(7) 0.7240(2) 0.3631(6) 0.043(2) Uani 1 1 d . . . . .
H124 H 1.053429 0.738167 0.342712 0.051 Uiso 1 1 calc R U . . .
C125 C 1.0326(6) 0.7036(2) 0.3803(5) 0.040(2) Uani 1 1 d . . . . .
C126 C 0.9248(6) 0.7030(2) 0.3703(5) 0.040(2) Uani 1 1 d . . . . .
H12A H 0.906062 0.714918 0.333837 0.048 Uiso 1 1 calc R U . . .
H12B H 0.904833 0.685645 0.356430 0.048 Uiso 1 1 calc R U . . .
Pd10 Pd 1.03351(5) 0.61677(2) 0.44500(5) 0.0483(2) Uani 1 1 d . . . . .
Pd11 Pd 0.51774(7) 0.53139(2) 0.20707(6) 0.0580(3) Uani 1 1 d . . . . .
Pd12 Pd 0.98392(10) 0.44605(2) 0.34240(9) 0.0855(4) Uani 1 1 d . . . . .
Cl19 Cl 1.1733(2) 0.61888(7) 0.50652(19) 0.0619(8) Uani 1 1 d . . . . .
Cl20 Cl 0.94364(19) 0.60947(6) 0.53823(17) 0.0566(7) Uani 1 1 d . . . . .
Cl21 Cl 0.4785(4) 0.54507(8) 0.1005(2) 0.0915(13) Uani 1 1 d . . . . .
Cl22 Cl 0.5623(3) 0.49211(7) 0.1666(2) 0.0739(10) Uani 1 1 d . . . . .
Cl23 Cl 0.9060(3) 0.40738(8) 0.3373(4) 0.110(2) Uani 1 1 d . . . . .
Cl24 Cl 0.9864(5) 0.44713(13) 0.4597(4) 0.126(2) Uani 1 1 d . . . . .
N19 N 1.1031(6) 0.62195(19) 0.3567(6) 0.053(3) Uani 1 1 d D . . . .
H19N H 1.145987 0.636853 0.364031 0.063 Uiso 1 1 calc R U . . .
N20 N 0.9143(6) 0.61650(17) 0.3839(5) 0.045(2) Uani 1 1 d D . . . .
H20N H 0.865586 0.627399 0.405417 0.054 Uiso 1 1 calc R U . . .
N21 N 0.4623(7) 0.56347(18) 0.2445(6) 0.056(3) Uani 1 1 d D . . . .
H21N H 0.399037 0.565523 0.221928 0.067 Uiso 1 1 calc R U . . .
N22 N 0.5512(7) 0.5224(2) 0.3063(6) 0.058(3) Uani 1 1 d D . . . .
H22N H 0.530698 0.504461 0.313975 0.070 Uiso 1 1 calc R U . . .
N23 N 0.9877(9) 0.4466(2) 0.2388(9) 0.086(5) Uani 1 1 d D . . . .
H23N H 1.013168 0.429636 0.225060 0.103 Uiso 1 1 calc R U . . .
N24 N 1.0520(9) 0.4797(2) 0.3393(8) 0.073(3) Uani 1 1 d D . . . .
H24N H 1.101809 0.479525 0.375648 0.088 Uiso 1 1 calc R U . . .
C127 C 1.0334(9) 0.6297(2) 0.3043(7) 0.056(3) Uani 1 1 d . . . . .
C128 C 1.0597(10) 0.6397(3) 0.2425(9) 0.074(4) Uani 1 1 d . . . . .
H128 H 1.124513 0.640391 0.231417 0.089 Uiso 1 1 calc R U . . .
C129 C 0.9935(11) 0.6487(3) 0.1977(9) 0.076(5) Uani 1 1 d . . . . .
H129 H 1.011488 0.654692 0.154704 0.091 Uiso 1 1 calc R U . . .
C130 C 0.8965(10) 0.6488(3) 0.2165(8) 0.064(4) Uani 1 1 d . . . . .
H130 H 0.850555 0.656473 0.187555 0.077 Uiso 1 1 calc R U . . .
C131 C 0.8699(8) 0.6381(2) 0.2749(6) 0.048(3) Uani 1 1 d . . . . .
H131 H 0.805076 0.637300 0.285842 0.058 Uiso 1 1 calc R U . . .
C132 C 0.9386(8) 0.6281(2) 0.3196(6) 0.047(3) Uani 1 1 d . . . . .
C133 C 0.8759(7) 0.5898(2) 0.3787(6) 0.044(2) Uani 1 1 d D . . . .
H13A H 0.866641 0.582866 0.424457 0.053 Uiso 1 1 calc R U . . .
H13B H 0.921931 0.578811 0.355623 0.053 Uiso 1 1 calc R U . . .
C134 C 0.7830(7) 0.5895(2) 0.3398(6) 0.046(3) Uani 1 1 d D . . . .
C135 C 0.7030(8) 0.5957(2) 0.3739(8) 0.055(3) Uani 1 1 d . . . . .
H135 H 0.705624 0.599431 0.420766 0.066 Uiso 1 1 calc R U . . .
C136 C 0.7779(8) 0.5829(2) 0.2709(6) 0.048(3) Uani 1 1 d . . . . .
H136 H 0.833460 0.578640 0.247330 0.057 Uiso 1 1 calc R U . . .
C137 C 0.6149(8) 0.5965(2) 0.3365(7) 0.051(3) Uani 1 1 d . . . . .
H137 H 0.560020 0.602404 0.358302 0.061 Uiso 1 1 calc R U . . .
C138 C 0.6918(9) 0.5826(2) 0.2387(6) 0.048(3) Uani 1 1 d . . . . .
H138 H 0.689062 0.577809 0.192498 0.057 Uiso 1 1 calc R U . . .
C139 C 0.6077(7) 0.5889(2) 0.2699(6) 0.045(3) Uani 1 1 d D . . . .
C140 C 0.5135(8) 0.5880(2) 0.2341(8) 0.060(3) Uani 1 1 d D . . . .
H14C H 0.473999 0.602186 0.250385 0.072 Uiso 1 1 calc R U . . .
H14D H 0.522738 0.590531 0.185261 0.072 Uiso 1 1 calc R U . . .
C141 C 0.4449(9) 0.5594(2) 0.3135(8) 0.065(3) Uani 1 1 d D U . . .
C142 C 0.3840(8) 0.5742(3) 0.3531(8) 0.073(3) Uani 1 1 d D U . . .
H142 H 0.351344 0.588251 0.333699 0.088 Uiso 1 1 calc R U . . .
C143 C 0.3720(9) 0.5680(3) 0.4202(9) 0.083(4) Uani 1 1 d D U . . .
H143 H 0.329996 0.577905 0.446211 0.100 Uiso 1 1 calc R U . . .
C144 C 0.4191(10) 0.5481(3) 0.4500(9) 0.082(3) Uani 1 1 d D U . . .
H144 H 0.413696 0.544677 0.496793 0.098 Uiso 1 1 calc R U . . .
C145 C 0.4746(11) 0.5334(3) 0.4095(9) 0.080(3) Uani 1 1 d D U . . .
H145 H 0.507519 0.519426 0.429399 0.096 Uiso 1 1 calc R U . . .
C146 C 0.4859(7) 0.5381(2) 0.3357(7) 0.056(3) Uani 1 1 d D U . . .
C147 C 0.6517(8) 0.5243(2) 0.3276(8) 0.059(3) Uani 1 1 d D . . . .
H14E H 0.656528 0.521688 0.376998 0.071 Uiso 1 1 calc R U . . .
H14F H 0.674583 0.541650 0.317875 0.071 Uiso 1 1 calc R U . . .
C148 C 0.7164(10) 0.5050(3) 0.2931(8) 0.064(4) Uani 1 1 d D . . . .
C149 C 0.7168(10) 0.4797(2) 0.3135(9) 0.065(4) Uani 1 1 d . . . . .
H149 H 0.675724 0.474309 0.347918 0.078 Uiso 1 1 calc R U . . .
C150 C 0.7725(10) 0.5114(3) 0.2404(9) 0.070(4) Uani 1 1 d . . . . .
H150 H 0.770377 0.528539 0.224950 0.085 Uiso 1 1 calc R U . . .
C151 C 0.7743(11) 0.4630(3) 0.2853(11) 0.084(6) Uani 1 1 d . . . . .
H151 H 0.776734 0.446213 0.302810 0.101 Uiso 1 1 calc R U . . .
C152 C 0.8319(12) 0.4948(3) 0.2081(9) 0.072(4) Uani 1 1 d . . . . .
H152 H 0.870962 0.500173 0.172476 0.087 Uiso 1 1 calc R U . . .
C153 C 0.8314(12) 0.4691(3) 0.2309(11) 0.086(6) Uani 1 1 d D . . . .
C154 C 0.8967(11) 0.4501(3) 0.1993(10) 0.087(5) Uani 1 1 d D . . . .
H15A H 0.911290 0.455773 0.153155 0.105 Uiso 1 1 calc R U . . .
H15B H 0.864073 0.433440 0.195644 0.105 Uiso 1 1 calc R U . . .
C155 C 1.0696(12) 0.4668(3) 0.2248(11) 0.080(5) Uani 1 1 d . . . . .
C156 C 1.1054(16) 0.4676(3) 0.1618(14) 0.109(7) Uani 1 1 d . . . . .
H156 H 1.077937 0.457602 0.126580 0.131 Uiso 1 1 calc R U . . .
C157 C 1.1808(16) 0.4827(4) 0.1498(13) 0.105(7) Uani 1 1 d . . . . .
H157 H 1.208334 0.483045 0.106583 0.126 Uiso 1 1 calc R U . . .
C158 C 1.2167(14) 0.4975(3) 0.2015(14) 0.107(8) Uani 1 1 d . . . . .
H158 H 1.270105 0.508048 0.194395 0.128 Uiso 1 1 calc R U . . .
C159 C 1.1732(12) 0.4970(3) 0.2659(11) 0.085(5) Uani 1 1 d . . . . .
H159 H 1.194433 0.507626 0.301869 0.102 Uiso 1 1 calc R U . . .
C160 C 1.1009(11) 0.4809(3) 0.2730(11) 0.075(5) Uani 1 1 d . . . . .
C161 C 0.9841(10) 0.5018(2) 0.3544(10) 0.074(4) Uani 1 1 d D . . . .
H16A H 0.930072 0.500803 0.322111 0.089 Uiso 1 1 calc R U . . .
H16B H 0.959036 0.499227 0.400118 0.089 Uiso 1 1 calc R U . . .
C162 C 1.0248(9) 0.5277(2) 0.3509(8) 0.059(3) Uani 1 1 d D . . . .
C163 C 1.0735(10) 0.5378(3) 0.4048(9) 0.067(4) Uani 1 1 d . . . . .
H163 H 1.076324 0.528331 0.445673 0.081 Uiso 1 1 calc R U . . .
C164 C 1.0248(10) 0.5411(3) 0.2909(8) 0.065(4) Uani 1 1 d . . . . .
H164 H 0.994405 0.534091 0.252021 0.077 Uiso 1 1 calc R U . . .
C165 C 1.1186(9) 0.5609(3) 0.4025(8) 0.061(3) Uani 1 1 d . . . . .
H165 H 1.151694 0.567569 0.440700 0.073 Uiso 1 1 calc R U . . .
C166 C 1.0689(9) 0.5645(2) 0.2871(7) 0.055(3) Uani 1 1 d . . . . .
H166 H 1.066970 0.573548 0.245574 0.066 Uiso 1 1 calc R U . . .
C167 C 1.1137(8) 0.5748(2) 0.3398(7) 0.056(3) Uani 1 1 d D . . . .
C168 C 1.1648(7) 0.6001(2) 0.3368(8) 0.057(3) Uani 1 1 d D . . . .
H16C H 1.220947 0.599482 0.367259 0.069 Uiso 1 1 calc R U . . .
H16D H 1.186988 0.602866 0.290384 0.069 Uiso 1 1 calc R U . . .
O1G O 0.4256(16) 0.7435(5) 0.9935(13) 0.144(8) Uiso 0.801(13) 1 d D . P A 5
O2G O 0.333(4) 0.7937(10) 1.076(3) 0.35(3) Uiso 0.801(13) 1 d D . P A 5
O3G O 0.235(2) 0.8013(6) 0.9705(19) 0.210(13) Uiso 0.801(13) 1 d D . P A 5
O4G O 0.391(3) 0.8208(8) 0.888(2) 0.241(16) Uiso 0.801(13) 1 d D U P A 5
O5G O 0.510(2) 0.7813(5) 1.0190(15) 0.169(10) Uiso 0.801(13) 1 d D . P A 5
O6G O 0.619(4) 0.8332(10) 0.967(3) 0.30(2) Uiso 0.801(13) 1 d D . P A 5
C1G C 0.440(2) 0.7641(6) 1.036(2) 0.165(15) Uiso 0.801(13) 1 d D . P A 5
H1G H 0.449381 0.758219 1.083176 0.198 Uiso 0.801(13) 1 calc R U P A 5
C2G C 0.343(3) 0.7748(8) 1.0262(19) 0.155(13) Uiso 0.801(13) 1 d D . P A 5
H2G H 0.295469 0.761030 1.032585 0.186 Uiso 0.801(13) 1 calc R U P A 5
C3G C 0.327(2) 0.7876(7) 0.9580(19) 0.153(13) Uiso 0.801(13) 1 d D U P A 5
H3G H 0.322387 0.775241 0.919751 0.184 Uiso 0.801(13) 1 calc R U P A 5
C4G C 0.404(3) 0.8079(8) 0.948(2) 0.182(16) Uiso 0.801(13) 1 d D U P A 5
H4G H 0.397100 0.820605 0.985455 0.219 Uiso 0.801(13) 1 calc R U P A 5
C5G C 0.507(3) 0.7962(8) 0.956(2) 0.178(16) Uiso 0.801(13) 1 d D U P A 5
H5G H 0.502445 0.782023 0.922898 0.214 Uiso 0.801(13) 1 calc R U P A 5
C6G C 0.594(4) 0.8107(10) 0.928(3) 0.26(3) Uiso 0.801(13) 1 d D . P A 5
H6G1 H 0.649188 0.799003 0.927679 0.309 Uiso 0.801(13) 1 calc R U P A 5
H6G2 H 0.580222 0.815794 0.880909 0.309 Uiso 0.801(13) 1 calc R U P A 5
O9W O 0.2099(14) 0.8062(4) 0.8353(10) 0.115(6) Uiso 0.801(13) 1 d . . P A 5
O10W O 0.502(3) 0.8621(8) 0.899(2) 0.053(11) Uiso 0.199(13) 1 d . . P A 6
O1W O 0.9016(7) 0.72713(18) 0.7113(5) 0.065(2) Uiso 1 1 d . . . . .
O2W O 0.8557(7) 0.74507(19) 0.8363(5) 0.071(3) Uiso 1 1 d . . . . .
O3W O 0.5904(7) 0.6580(2) 0.3106(6) 0.073(3) Uiso 1 1 d . . . . .
O4W O 0.6304(9) 0.6462(2) 0.1839(7) 0.089(3) Uiso 1 1 d . . . . .
O5W O 0.7833(14) 0.9778(4) 0.5716(11) 0.148(7) Uiso 1 1 d . . . . .
O6W O 0.744(3) 0.9251(8) 0.513(2) 0.309(19) Uiso 1 1 d . . . . .
O7W O 0.7153(13) 0.4073(4) 0.4247(10) 0.137(6) Uiso 1 1 d . . . . .
O8W O 0.7582(19) 0.4518(6) 0.4806(15) 0.214(11) Uiso 1 1 d . . . . .
O11W O 0.107(2) 0.9001(6) 0.9542(19) 0.263(14) Uiso 1 1 d . . . . .
O12W O 0.930(2) 0.5506(7) -0.0220(19) 0.181(14) Uiso 0.68(3) 1 d . . P B 1
O13W O 1.168(3) 0.5554(9) 0.090(3) 0.110(16) Uiso 0.32(3) 1 d . . P B 2
O19W O 0.937(3) 0.5755(9) 0.880(3) 0.113(17) Uiso 0.32(3) 1 d . . P B 2
O14W O 0.764(3) 0.6185(8) 0.114(2) 0.303(18) Uiso 1 1 d . . . . .
C1M C 1.054(4) 0.6244(10) 0.027(3) 0.33(3) Uiso 1 1 d D . . . .
O1M O 0.9823(18) 0.6032(5) 0.0477(14) 0.060(9) Uiso 0.35(3) 1 d D . P C 3
O1N O 1.154(4) 0.6191(10) 0.054(3) 0.28(3) Uiso 0.65(3) 1 d D . P C 4
O20W O 0.626(3) 0.8008(10) 0.233(3) 0.192(18) Uiso 0.5 1 d . . P . .
O21W O 0.2813(12) 0.5765(3) 0.1940(9) 0.126(5) Uiso 1 1 d . . . . .
O23W O 0.967(2) 0.6290(6) 0.9156(17) 0.155(16) Uiso 0.64(5) 1 d . . P . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 85.1(3) . . ?
N1 Pd1 Cl2 170.6(3) . . ?
N2 Pd1 Cl2 90.2(2) . . ?
N1 Pd1 Cl1 91.6(2) . . ?
N2 Pd1 Cl1 174.9(2) . . ?
Cl2 Pd1 Cl1 93.64(10) . . ?
N4 Pd2 N3 84.8(4) . . ?
N4 Pd2 Cl3 175.5(3) . . ?
N3 Pd2 Cl3 90.7(3) . . ?
N4 Pd2 Cl4 91.7(3) . . ?
N3 Pd2 Cl4 175.7(3) . . ?
Cl3 Pd2 Cl4 92.72(14) . . ?
N5 Pd3 N6 84.3(4) . . ?
N5 Pd3 Cl6 176.3(3) . . ?
N6 Pd3 Cl6 92.1(3) . . ?
N5 Pd3 Cl5 90.8(3) . . ?
N6 Pd3 Cl5 174.1(3) . . ?
Cl6 Pd3 Cl5 92.86(12) . . ?
C1 N1 C42 112.4(8) . . ?
C1 N1 Pd1 107.2(5) . . ?
C42 N1 Pd1 113.0(6) . . ?
C1 N1 H1N 108.0 . . ?
C42 N1 H1N 108.0 . . ?
Pd1 N1 H1N 108.0 . . ?
C6 N2 C7 115.6(9) . . ?
C6 N2 Pd1 107.5(6) . . ?
C7 N2 Pd1 113.6(7) . . ?
C6 N2 H2N 106.5 . . ?
C7 N2 H2N 106.5 . . ?
Pd1 N2 H2N 106.5 . . ?
C15 N3 C14 118.0(11) . . ?
C15 N3 Pd2 104.4(8) . . ?
C14 N3 Pd2 108.6(7) . . ?
C15 N3 H3N 108.5 . . ?
C14 N3 H3N 108.5 . . ?
Pd2 N3 H3N 108.5 . . ?
C20 N4 C21 112.7(12) . . ?
C20 N4 Pd2 107.6(8) . . ?
C21 N4 Pd2 114.7(8) . . ?
C20 N4 H4N 107.2 . . ?
C21 N4 H4N 107.2 . . ?
Pd2 N4 H4N 107.2 . . ?
C28 N5 C29 113.4(8) . . ?
C28 N5 Pd3 109.6(6) . . ?
C29 N5 Pd3 107.9(6) . . ?
C28 N5 H5N 108.6 . . ?
C29 N5 H5N 108.6 . . ?
Pd3 N5 H5N 108.6 . . ?
C34 N6 C35 115.2(9) . . ?
C34 N6 Pd3 108.2(7) . . ?
C35 N6 Pd3 116.4(7) . . ?
C34 N6 H6N 105.3 . . ?
C35 N6 H6N 105.3 . . ?
Pd3 N6 H6N 105.3 . . ?
C6 C1 C2 121.0(10) . . ?
C6 C1 N1 118.1(8) . . ?
C2 C1 N1 120.8(9) . . ?
C3 C2 C1 116.3(10) . . ?
C3 C2 H2 121.8 . . ?
C1 C2 H2 121.8 . . ?
C4 C3 C2 121.6(10) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.6(11) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.7(11) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 121.3(10) . . ?
C1 C6 N2 117.8(9) . . ?
C5 C6 N2 120.7(9) . . ?
C8 C7 N2 113.3(8) . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
N2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C10 C8 C9 117.6(10) . . ?
C10 C8 C7 124.1(11) . . ?
C9 C8 C7 118.2(10) . . ?
C11 C9 C8 120.0(10) . . ?
C11 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C12 C10 C8 121.0(11) . . ?
C12 C10 H10 119.5 . . ?
C8 C10 H10 119.5 . . ?
C9 C11 C13 122.4(11) . . ?
C9 C11 H11 118.8 . . ?
C13 C11 H11 118.8 . . ?
C10 C12 C13 122.5(10) . . ?
C10 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C11 116.5(10) . . ?
C12 C13 C14 122.2(10) . . ?
C11 C13 C14 121.3(11) . . ?
C13 C14 N3 110.9(9) . . ?
C13 C14 H14A 109.5 . . ?
N3 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C20 C15 N3 123.3(13) . . ?
C20 C15 C16 119.4(13) . . ?
N3 C15 C16 117.0(12) . . ?
C17 C16 C15 116.3(14) . . ?
C17 C16 H16 121.9 . . ?
C15 C16 H16 121.9 . . ?
C16 C17 C18 123.5(16) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C19 117.6(16) . . ?
C17 C18 H18 121.2 . . ?
C19 C18 H18 121.2 . . ?
C20 C19 C18 119.2(16) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C15 C20 C19 123.8(15) . . ?
C15 C20 N4 116.6(13) . . ?
C19 C20 N4 118.8(14) . . ?
C22 C21 N4 112.0(10) . . ?
C22 C21 H21A 109.2 . . ?
N4 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
N4 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C24 C22 C23 117.5(12) . . ?
C24 C22 C21 123.3(13) . . ?
C23 C22 C21 119.2(13) . . ?
C25 C23 C22 121.3(13) . . ?
C25 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C26 C24 C22 120.2(13) . . ?
C26 C24 H24 119.9 . . ?
C22 C24 H24 119.9 . . ?
C23 C25 C27 121.3(13) . . ?
C23 C25 H25 119.3 . . ?
C27 C25 H25 119.3 . . ?
C24 C26 C27 122.6(13) . . ?
C24 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C25 117.1(11) . . ?
C26 C27 C28 123.2(11) . . ?
C25 C27 C28 119.7(11) . . ?
C27 C28 N5 114.8(9) . . ?
C27 C28 H28A 108.6 . . ?
N5 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
N5 C28 H28B 108.6 . . ?
H28A C28 H28B 107.5 . . ?
C34 C29 C30 130.2(12) . . ?
C34 C29 N5 112.7(9) . . ?
C30 C29 N5 117.1(9) . . ?
C29 C30 C31 114.0(13) . . ?
C29 C30 H30 123.0 . . ?
C31 C30 H30 123.0 . . ?
C30 C31 C32 119.8(13) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.6(12) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.6(12) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 115.7(11) . . ?
C29 C34 N6 124.3(10) . . ?
C33 C34 N6 119.9(11) . . ?
N6 C35 C36 111.8(8) . . ?
N6 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
N6 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C38 119.7(9) . . ?
C37 C36 C35 118.3(10) . . ?
C38 C36 C35 121.9(10) . . ?
C36 C37 C39 119.6(10) . . ?
C36 C37 H37 120.2 . . ?
C39 C37 H37 120.2 . . ?
C40 C38 C36 121.0(10) . . ?
C40 C38 H38 119.5 . . ?
C36 C38 H38 119.5 . . ?
C41 C39 C37 121.6(10) . . ?
C41 C39 H39 119.2 . . ?
C37 C39 H39 119.2 . . ?
C38 C40 C41 119.0(10) . . ?
C38 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C39 C41 C40 118.8(9) . . ?
C39 C41 C42 120.0(10) . . ?
C40 C41 C42 121.2(10) . . ?
C41 C42 N1 111.3(8) . . ?
C41 C42 H42A 109.4 . . ?
N1 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
N1 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
N8 Pd4 N7 85.0(4) . . ?
N8 Pd4 Cl8 90.1(3) . . ?
N7 Pd4 Cl8 174.7(3) . . ?
N8 Pd4 Cl7 176.2(3) . . ?
N7 Pd4 Cl7 91.5(3) . . ?
Cl8 Pd4 Cl7 93.43(12) . . ?
N9 Pd5 N10 85.5(5) . . ?
N9 Pd5 Cl9 89.7(4) . . ?
N10 Pd5 Cl9 175.1(3) . . ?
N9 Pd5 Cl10 171.4(3) . . ?
N10 Pd5 Cl10 93.6(3) . . ?
Cl9 Pd5 Cl10 91.29(18) . . ?
N11 Pd6 N12 81.3(7) . . ?
N11 Pd6 Cl12 172.5(5) . . ?
N12 Pd6 Cl12 91.3(6) . . ?
N11 Pd6 Cl11 94.6(5) . . ?
N12 Pd6 Cl11 175.6(5) . . ?
Cl12 Pd6 Cl11 92.8(3) . . ?
C43 N7 C84 114.7(10) . . ?
C43 N7 Pd4 108.1(6) . . ?
C84 N7 Pd4 114.7(7) . . ?
C43 N7 H7N 106.2 . . ?
C84 N7 H7N 106.2 . . ?
Pd4 N7 H7N 106.2 . . ?
C48 N8 C49 113.0(9) . . ?
C48 N8 Pd4 108.3(6) . . ?
C49 N8 Pd4 111.3(6) . . ?
C48 N8 H8N 108.1 . . ?
C49 N8 H8N 108.1 . . ?
Pd4 N8 H8N 108.1 . . ?
C57 N9 C56 112.4(10) . . ?
C57 N9 Pd5 107.7(7) . . ?
C56 N9 Pd5 118.0(9) . . ?
C57 N9 H9N 106.0 . . ?
C56 N9 H9N 106.0 . . ?
Pd5 N9 H9N 106.0 . . ?
C62 N10 C63 116.0(10) . . ?
C62 N10 Pd5 100.3(8) . . ?
C63 N10 Pd5 117.1(9) . . ?
C62 N10 H10N 107.6 . . ?
C63 N10 H10N 107.6 . . ?
Pd5 N10 H10N 107.6 . . ?
C71 N11 C70 109.8(16) . . ?
C71 N11 Pd6 118.8(16) . . ?
C70 N11 Pd6 118.0(11) . . ?
C71 N11 H11N 102.4 . . ?
C70 N11 H11N 102.4 . . ?
Pd6 N11 H11N 102.4 . . ?
C76 N12 C77 113.2(13) . . ?
C76 N12 Pd6 108.8(11) . . ?
C77 N12 Pd6 107.0(9) . . ?
C76 N12 H12N 109.2 . . ?
C77 N12 H12N 109.2 . . ?
Pd6 N12 H12N 109.2 . . ?
C44 C43 C48 121.2(11) . . ?
C44 C43 N7 121.6(10) . . ?
C48 C43 N7 117.2(10) . . ?
C43 C44 C45 118.5(10) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C44 C45 C46 120.7(12) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 120.4(12) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.9(10) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C43 119.1(11) . . ?
C47 C48 N8 123.7(9) . . ?
C43 C48 N8 117.2(10) . . ?
N8 C49 C50 113.5(9) . . ?
N8 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
N8 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C52 120.3(10) . . ?
C51 C50 C49 119.4(10) . . ?
C52 C50 C49 120.2(9) . . ?
C50 C51 C53 120.7(11) . . ?
C50 C51 H51 119.7 . . ?
C53 C51 H51 119.7 . . ?
C50 C52 C54 118.7(10) . . ?
C50 C52 H52 120.6 . . ?
C54 C52 H52 120.6 . . ?
C51 C53 C55 119.7(10) . . ?
C51 C53 H53 120.2 . . ?
C55 C53 H53 120.2 . . ?
C55 C54 C52 120.2(11) . . ?
C55 C54 H54 119.9 . . ?
C52 C54 H54 119.9 . . ?
C54 C55 C53 120.4(11) . . ?
C54 C55 C56 118.0(12) . . ?
C53 C55 C56 121.7(11) . . ?
C55 C56 N9 109.9(10) . . ?
C55 C56 H56A 109.7 . . ?
N9 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
N9 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C62 C57 C58 125.2(15) . . ?
C62 C57 N9 112.1(11) . . ?
C58 C57 N9 122.5(12) . . ?
C57 C58 C59 119.7(14) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 120.0(14) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 119.9(16) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 119.0(13) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
C57 C62 N10 128.7(12) . . ?
C57 C62 C61 115.0(11) . . ?
N10 C62 C61 114.5(10) . . ?
C64 C63 N10 112.0(11) . . ?
C64 C63 H63A 109.2 . . ?
N10 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
N10 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C66 C64 C65 119.1(13) . . ?
C66 C64 C63 123.5(12) . . ?
C65 C64 C63 117.3(13) . . ?
C67 C65 C64 118.1(15) . . ?
C67 C65 H65 121.0 . . ?
C64 C65 H65 121.0 . . ?
C68 C66 C64 119.9(13) . . ?
C68 C66 H66 120.0 . . ?
C64 C66 H66 120.0 . . ?
C69 C67 C65 122.1(14) . . ?
C69 C67 H67 119.0 . . ?
C65 C67 H67 119.0 . . ?
C66 C68 C69 122.7(16) . . ?
C66 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
C67 C69 C68 117.7(14) . . ?
C67 C69 C70 117.8(16) . . ?
C68 C69 C70 124.5(17) . . ?
C69 C70 N11 112.3(14) . . ?
C69 C70 H70A 109.1 . . ?
N11 C70 H70A 109.1 . . ?
C69 C70 H70B 109.1 . . ?
N11 C70 H70B 109.1 . . ?
H70A C70 H70B 107.9 . . ?
C72 C71 C76 116.9(18) . . ?
C72 C71 N11 129(2) . . ?
C76 C71 N11 113(2) . . ?
C71 C72 C73 122(2) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 H72 119.2 . . ?
C72 C73 C74 118(2) . . ?
C72 C73 H73 120.9 . . ?
C74 C73 H73 120.9 . . ?
C75 C74 C73 121.6(19) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C76 C75 C74 114(2) . . ?
C76 C75 H75 122.9 . . ?
C74 C75 H75 122.9 . . ?
C75 C76 C71 127(2) . . ?
C75 C76 N12 118(2) . . ?
C71 C76 N12 114.0(16) . . ?
C78 C77 N12 108.6(11) . . ?
C78 C77 H77A 110.0 . . ?
N12 C77 H77A 110.0 . . ?
C78 C77 H77B 110.0 . . ?
N12 C77 H77B 110.0 . . ?
H77A C77 H77B 108.4 . . ?
C80 C78 C79 120.6(12) . . ?
C80 C78 C77 121.1(14) . . ?
C79 C78 C77 118.3(14) . . ?
C78 C79 C81 119.0(15) . . ?
C78 C79 H79 120.5 . . ?
C81 C79 H79 120.5 . . ?
C78 C80 C82 119.3(13) . . ?
C78 C80 H80 120.4 . . ?
C82 C80 H80 120.4 . . ?
C83 C81 C79 121.5(14) . . ?
C83 C81 H81 119.3 . . ?
C79 C81 H81 119.3 . . ?
C80 C82 C83 120.5(14) . . ?
C80 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
C81 C83 C82 119.1(12) . . ?
C81 C83 C84 120.4(12) . . ?
C82 C83 C84 120.5(12) . . ?
N7 C84 C83 111.4(8) . . ?
N7 C84 H84A 109.3 . . ?
C83 C84 H84A 109.3 . . ?
N7 C84 H84B 109.3 . . ?
C83 C84 H84B 109.3 . . ?
H84A C84 H84B 108.0 . . ?
N13 Pd7 N14 85.4(3) . . ?
N13 Pd7 Cl14 171.0(3) . . ?
N14 Pd7 Cl14 89.5(2) . . ?
N13 Pd7 Cl13 91.4(3) . . ?
N14 Pd7 Cl13 175.0(2) . . ?
Cl14 Pd7 Cl13 94.14(10) . . ?
N15 Pd8 N16 83.9(4) . . ?
N15 Pd8 Cl15 90.2(3) . . ?
N16 Pd8 Cl15 174.0(3) . . ?
N15 Pd8 Cl16 175.9(3) . . ?
N16 Pd8 Cl16 92.2(3) . . ?
Cl15 Pd8 Cl16 93.69(13) . . ?
N17 Pd9 N18 84.4(4) . . ?
N17 Pd9 Cl18 176.4(3) . . ?
N18 Pd9 Cl18 92.5(3) . . ?
N17 Pd9 Cl17 90.4(3) . . ?
N18 Pd9 Cl17 173.5(3) . . ?
Cl18 Pd9 Cl17 92.83(13) . . ?
C85 N13 C126 114.4(8) . . ?
C85 N13 Pd7 106.4(6) . . ?
C126 N13 Pd7 112.8(6) . . ?
C85 N13 H13N 107.7 . . ?
C126 N13 H13N 107.7 . . ?
Pd7 N13 H13N 107.7 . . ?
C90 N14 C91 112.9(8) . . ?
C90 N14 Pd7 107.7(6) . . ?
C91 N14 Pd7 115.2(7) . . ?
C90 N14 H14N 106.8 . . ?
C91 N14 H14N 106.8 . . ?
Pd7 N14 H14N 106.8 . . ?
C99 N15 C98 116.3(11) . . ?
C99 N15 Pd8 104.5(8) . . ?
C98 N15 Pd8 111.2(7) . . ?
C99 N15 H15N 108.2 . . ?
C98 N15 H15N 108.2 . . ?
Pd8 N15 H15N 108.2 . . ?
C104 N16 C105 117.9(12) . . ?
C104 N16 Pd8 105.1(10) . . ?
C105 N16 Pd8 113.7(9) . . ?
C104 N16 H16N 106.4 . . ?
C105 N16 H16N 106.4 . . ?
Pd8 N16 H16N 106.4 . . ?
C112 N17 C113 112.9(8) . . ?
C112 N17 Pd9 108.4(7) . . ?
C113 N17 Pd9 108.8(6) . . ?
C112 N17 H17N 108.9 . . ?
C113 N17 H17N 108.9 . . ?
Pd9 N17 H17N 108.9 . . ?
C118 N18 C119 115.2(9) . . ?
C118 N18 Pd9 109.2(7) . . ?
C119 N18 Pd9 116.8(7) . . ?
C118 N18 H18N 104.8 . . ?
C119 N18 H18N 104.8 . . ?
Pd9 N18 H18N 104.8 . . ?
C86 C85 C90 119.1(10) . . ?
C86 C85 N13 122.5(10) . . ?
C90 C85 N13 118.4(9) . . ?
C87 C86 C85 120.9(10) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C86 C87 C88 119.3(11) . . ?
C86 C87 H87 120.3 . . ?
C88 C87 H87 120.3 . . ?
C87 C88 C89 120.4(12) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
C90 C89 C88 118.0(11) . . ?
C90 C89 H89 121.0 . . ?
C88 C89 H89 121.0 . . ?
C89 C90 C85 122.0(9) . . ?
C89 C90 N14 120.6(9) . . ?
C85 C90 N14 117.1(9) . . ?
C92 C91 N14 112.4(9) . . ?
C92 C91 H91A 109.1 . . ?
N14 C91 H91A 109.1 . . ?
C92 C91 H91B 109.1 . . ?
N14 C91 H91B 109.1 . . ?
H91A C91 H91B 107.9 . . ?
C94 C92 C93 118.0(10) . . ?
C94 C92 C91 121.4(11) . . ?
C93 C92 C91 120.5(9) . . ?
C92 C93 C95 121.0(10) . . ?
C92 C93 H93 119.5 . . ?
C95 C93 H93 119.5 . . ?
C92 C94 C96 121.4(11) . . ?
C92 C94 H94 119.3 . . ?
C96 C94 H94 119.3 . . ?
C97 C95 C93 118.9(12) . . ?
C97 C95 H95 120.5 . . ?
C93 C95 H95 120.5 . . ?
C97 C96 C94 120.0(11) . . ?
C97 C96 H96 120.0 . . ?
C94 C96 H96 120.0 . . ?
C95 C97 C96 120.6(10) . . ?
C95 C97 C98 119.2(11) . . ?
C96 C97 C98 120.2(10) . . ?
N15 C98 C97 113.0(9) . . ?
N15 C98 H98A 109.0 . . ?
C97 C98 H98A 109.0 . . ?
N15 C98 H98B 109.0 . . ?
C97 C98 H98B 109.0 . . ?
H98A C98 H98B 107.8 . . ?
C104 C99 N15 121.5(14) . . ?
C104 C99 C100 121.3(15) . . ?
N15 C99 C100 117.2(13) . . ?
C101 C100 C99 116.7(17) . . ?
C101 C100 H100 121.6 . . ?
C99 C100 H100 121.6 . . ?
C100 C101 C102 121(2) . . ?
C100 C101 H101 119.6 . . ?
C102 C101 H101 119.6 . . ?
C103 C102 C101 123(2) . . ?
C103 C102 H102 118.4 . . ?
C101 C102 H102 118.4 . . ?
C102 C103 C104 116.8(18) . . ?
C102 C103 H103 121.6 . . ?
C104 C103 H103 121.6 . . ?
C99 C104 N16 122.1(17) . . ?
C99 C104 C103 121.0(15) . . ?
N16 C104 C103 116.8(16) . . ?
N16 C105 C106 109.6(10) . . ?
N16 C105 H10A 109.8 . . ?
C106 C105 H10A 109.8 . . ?
N16 C105 H10B 109.8 . . ?
C106 C105 H10B 109.8 . . ?
H10A C105 H10B 108.2 . . ?
C107 C106 C108 119.3(12) . . ?
C107 C106 C105 119.0(13) . . ?
C108 C106 C105 121.8(14) . . ?
C106 C107 C109 119.8(11) . . ?
C106 C107 H107 120.1 . . ?
C109 C107 H107 120.1 . . ?
C110 C108 C106 120.0(14) . . ?
C110 C108 H108 120.0 . . ?
C106 C108 H108 120.0 . . ?
C111 C109 C107 120.7(12) . . ?
C111 C109 H109 119.6 . . ?
C107 C109 H109 119.6 . . ?
C111 C110 C108 120.9(12) . . ?
C111 C110 H110 119.6 . . ?
C108 C110 H110 119.6 . . ?
C109 C111 C110 119.2(11) . . ?
C109 C111 C112 117.9(12) . . ?
C110 C111 C112 122.8(11) . . ?
C111 C112 N17 113.3(9) . . ?
C111 C112 H11A 108.9 . . ?
N17 C112 H11A 108.9 . . ?
C111 C112 H11B 108.9 . . ?
N17 C112 H11B 108.9 . . ?
H11A C112 H11B 107.7 . . ?
C114 C113 C118 130.4(12) . . ?
C114 C113 N17 118.3(10) . . ?
C118 C113 N17 111.3(9) . . ?
C113 C114 C115 116.1(14) . . ?
C113 C114 H114 122.0 . . ?
C115 C114 H114 122.0 . . ?
C114 C115 C116 117.9(13) . . ?
C114 C115 H115 121.0 . . ?
C116 C115 H115 121.0 . . ?
C117 C116 C115 120.4(13) . . ?
C117 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
C116 C117 C118 121.9(12) . . ?
C116 C117 H117 119.0 . . ?
C118 C117 H117 119.0 . . ?
C113 C118 C117 113.1(11) . . ?
C113 C118 N18 124.0(11) . . ?
C117 C118 N18 122.9(11) . . ?
N18 C119 C120 111.3(8) . . ?
N18 C119 H11C 109.4 . . ?
C120 C119 H11C 109.4 . . ?
N18 C119 H11D 109.4 . . ?
C120 C119 H11D 109.4 . . ?
H11C C119 H11D 108.0 . . ?
C121 C120 C122 119.0(9) . . ?
C121 C120 C119 119.7(10) . . ?
C122 C120 C119 121.3(11) . . ?
C120 C121 C123 121.8(11) . . ?
C120 C121 H121 119.1 . . ?
C123 C121 H121 119.1 . . ?
C124 C122 C120 118.4(11) . . ?
C124 C122 H122 120.8 . . ?
C120 C122 H122 120.8 . . ?
C125 C123 C121 119.5(11) . . ?
C125 C123 H123 120.2 . . ?
C121 C123 H123 120.2 . . ?
C125 C124 C122 122.3(11) . . ?
C125 C124 H124 118.9 . . ?
C122 C124 H124 118.9 . . ?
C124 C125 C123 119.0(10) . . ?
C124 C125 C126 121.9(10) . . ?
C123 C125 C126 119.0(10) . . ?
N13 C126 C125 110.9(8) . . ?
N13 C126 H12A 109.5 . . ?
C125 C126 H12A 109.5 . . ?
N13 C126 H12B 109.5 . . ?
C125 C126 H12B 109.5 . . ?
H12A C126 H12B 108.1 . . ?
N19 Pd10 N20 84.3(4) . . ?
N19 Pd10 Cl20 174.6(3) . . ?
N20 Pd10 Cl20 90.6(3) . . ?
N19 Pd10 Cl19 91.3(3) . . ?
N20 Pd10 Cl19 175.3(3) . . ?
Cl20 Pd10 Cl19 93.80(13) . . ?
N21 Pd11 N22 85.6(5) . . ?
N21 Pd11 Cl21 89.3(4) . . ?
N22 Pd11 Cl21 174.8(3) . . ?
N21 Pd11 Cl22 172.4(3) . . ?
N22 Pd11 Cl22 93.9(3) . . ?
Cl21 Pd11 Cl22 91.28(18) . . ?
N21 Pd11 C146 56.8(4) . . ?
N22 Pd11 C146 31.4(4) . . ?
Cl21 Pd11 C146 144.3(3) . . ?
Cl22 Pd11 C146 120.8(3) . . ?
N24 Pd12 N23 86.3(6) . . ?
N24 Pd12 Cl23 175.7(5) . . ?
N23 Pd12 Cl23 89.4(4) . . ?
N24 Pd12 Cl24 90.7(5) . . ?
N23 Pd12 Cl24 176.8(4) . . ?
Cl23 Pd12 Cl24 93.6(3) . . ?
C127 N19 C168 114.2(11) . . ?
C127 N19 Pd10 108.2(7) . . ?
C168 N19 Pd10 114.6(8) . . ?
C127 N19 H19N 106.4 . . ?
C168 N19 H19N 106.4 . . ?
Pd10 N19 H19N 106.4 . . ?
C132 N20 C133 114.8(9) . . ?
C132 N20 Pd10 107.8(7) . . ?
C133 N20 Pd10 109.7(7) . . ?
C132 N20 H20N 108.1 . . ?
C133 N20 H20N 108.1 . . ?
Pd10 N20 H20N 108.1 . . ?
C141 N21 C140 111.0(11) . . ?
C141 N21 Pd11 107.9(8) . . ?
C140 N21 Pd11 118.5(9) . . ?
C141 N21 H21N 106.2 . . ?
C140 N21 H21N 106.2 . . ?
Pd11 N21 H21N 106.2 . . ?
C146 N22 C147 119.4(11) . . ?
C146 N22 Pd11 97.1(8) . . ?
C147 N22 Pd11 117.3(9) . . ?
C146 N22 H22N 107.4 . . ?
C147 N22 H22N 107.4 . . ?
Pd11 N22 H22N 107.4 . . ?
C154 N23 C155 116.4(13) . . ?
C154 N23 Pd12 118.8(11) . . ?
C155 N23 Pd12 102.4(11) . . ?
C154 N23 H23N 106.1 . . ?
C155 N23 H23N 106.1 . . ?
Pd12 N23 H23N 106.1 . . ?
C160 N24 C161 116.2(12) . . ?
C160 N24 Pd12 107.1(9) . . ?
C161 N24 Pd12 110.6(8) . . ?
C160 N24 H24N 107.5 . . ?
C161 N24 H24N 107.5 . . ?
Pd12 N24 H24N 107.5 . . ?
C132 C127 C128 119.6(14) . . ?
C132 C127 N19 117.8(12) . . ?
C128 C127 N19 122.5(11) . . ?
C129 C128 C127 120.8(12) . . ?
C129 C128 H128 119.6 . . ?
C127 C128 H128 119.6 . . ?
C128 C129 C130 119.0(14) . . ?
C128 C129 H129 120.5 . . ?
C130 C129 H129 120.5 . . ?
C131 C130 C129 120.5(14) . . ?
C131 C130 H130 119.8 . . ?
C129 C130 H130 119.8 . . ?
C130 C131 C132 119.7(11) . . ?
C130 C131 H131 120.1 . . ?
C132 C131 H131 120.1 . . ?
C127 C132 C131 120.2(12) . . ?
C127 C132 N20 117.6(11) . . ?
C131 C132 N20 122.3(10) . . ?
N20 C133 C134 110.7(9) . . ?
N20 C133 H13A 109.5 . . ?
C134 C133 H13A 109.5 . . ?
N20 C133 H13B 109.5 . . ?
C134 C133 H13B 109.5 . . ?
H13A C133 H13B 108.1 . . ?
C135 C134 C136 120.7(11) . . ?
C135 C134 C133 117.8(11) . . ?
C136 C134 C133 121.5(10) . . ?
C134 C135 C137 118.0(13) . . ?
C134 C135 H135 121.0 . . ?
C137 C135 H135 121.0 . . ?
C138 C136 C134 118.9(10) . . ?
C138 C136 H136 120.5 . . ?
C134 C136 H136 120.5 . . ?
C139 C137 C135 122.1(11) . . ?
C139 C137 H137 118.9 . . ?
C135 C137 H137 118.9 . . ?
C136 C138 C139 123.6(11) . . ?
C136 C138 H138 118.2 . . ?
C139 C138 H138 118.2 . . ?
C137 C139 C138 116.5(10) . . ?
C137 C139 C140 120.7(11) . . ?
C138 C139 C140 122.9(12) . . ?
N21 C140 C139 113.1(10) . . ?
N21 C140 H14C 109.0 . . ?
C139 C140 H14C 109.0 . . ?
N21 C140 H14D 109.0 . . ?
C139 C140 H14D 109.0 . . ?
H14C C140 H14D 107.8 . . ?
C146 C141 C142 123.2(15) . . ?
C146 C141 N21 111.4(11) . . ?
C142 C141 N21 125.1(13) . . ?
C143 C142 C141 119.7(15) . . ?
C143 C142 H142 120.2 . . ?
C141 C142 H142 120.2 . . ?
C144 C143 C142 121.7(15) . . ?
C144 C143 H143 119.1 . . ?
C142 C143 H143 119.1 . . ?
C143 C144 C145 117.2(16) . . ?
C143 C144 H144 121.4 . . ?
C145 C144 H144 121.4 . . ?
C144 C145 C146 123.5(15) . . ?
C144 C145 H145 118.2 . . ?
C146 C145 H145 118.2 . . ?
C141 C146 N22 130.9(13) . . ?
C141 C146 C145 114.0(12) . . ?
N22 C146 C145 113.7(11) . . ?
C141 C146 Pd11 82.7(9) . . ?
N22 C146 Pd11 51.5(7) . . ?
C145 C146 Pd11 162.4(9) . . ?
N22 C147 C148 114.1(11) . . ?
N22 C147 H14E 108.7 . . ?
C148 C147 H14E 108.7 . . ?
N22 C147 H14F 108.7 . . ?
C148 C147 H14F 108.7 . . ?
H14E C147 H14F 107.6 . . ?
C150 C148 C149 117.4(13) . . ?
C150 C148 C147 122.5(12) . . ?
C149 C148 C147 120.0(13) . . ?
C151 C149 C148 120.5(15) . . ?
C151 C149 H149 119.8 . . ?
C148 C149 H149 119.8 . . ?
C148 C150 C152 124.5(13) . . ?
C148 C150 H150 117.8 . . ?
C152 C150 H150 117.8 . . ?
C149 C151 C153 123.1(14) . . ?
C149 C151 H151 118.5 . . ?
C153 C151 H151 118.5 . . ?
C150 C152 C153 116.5(15) . . ?
C150 C152 H152 121.7 . . ?
C153 C152 H152 121.7 . . ?
C151 C153 C152 117.8(14) . . ?
C151 C153 C154 122.7(15) . . ?
C152 C153 C154 119.3(17) . . ?
C153 C154 N23 113.0(14) . . ?
C153 C154 H15A 109.0 . . ?
N23 C154 H15A 109.0 . . ?
C153 C154 H15B 109.0 . . ?
N23 C154 H15B 109.0 . . ?
H15A C154 H15B 107.8 . . ?
C160 C155 C156 122.8(18) . . ?
C160 C155 N23 119.7(17) . . ?
C156 C155 N23 117.5(18) . . ?
C157 C156 C155 119(2) . . ?
C157 C156 H156 120.4 . . ?
C155 C156 H156 120.4 . . ?
C156 C157 C158 119(2) . . ?
C156 C157 H157 120.6 . . ?
C158 C157 H157 120.6 . . ?
C157 C158 C159 119.6(19) . . ?
C157 C158 H158 120.2 . . ?
C159 C158 H158 120.2 . . ?
C160 C159 C158 117(2) . . ?
C160 C159 H159 121.6 . . ?
C158 C159 H159 121.6 . . ?
C155 C160 C159 123(2) . . ?
C155 C160 N24 118.1(14) . . ?
C159 C160 N24 119.1(17) . . ?
C162 C161 N24 115.9(11) . . ?
C162 C161 H16A 108.3 . . ?
N24 C161 H16A 108.3 . . ?
C162 C161 H16B 108.3 . . ?
N24 C161 H16B 108.3 . . ?
H16A C161 H16B 107.4 . . ?
C163 C162 C164 118.1(13) . . ?
C163 C162 C161 120.6(15) . . ?
C164 C162 C161 120.9(14) . . ?
C162 C163 C165 122.8(15) . . ?
C162 C163 H163 118.6 . . ?
C165 C163 H163 118.6 . . ?
C162 C164 C166 120.4(14) . . ?
C162 C164 H164 119.8 . . ?
C166 C164 H164 119.8 . . ?
C163 C165 C167 117.4(14) . . ?
C163 C165 H165 121.3 . . ?
C167 C165 H165 121.3 . . ?
C167 C166 C164 121.8(14) . . ?
C167 C166 H166 119.1 . . ?
C164 C166 H166 119.1 . . ?
C166 C167 C165 119.4(12) . . ?
C166 C167 C168 123.1(13) . . ?
C165 C167 C168 117.5(13) . . ?
N19 C168 C167 112.3(8) . . ?
N19 C168 H16C 109.1 . . ?
C167 C168 H16C 109.1 . . ?
N19 C168 H16D 109.1 . . ?
C167 C168 H16D 109.1 . . ?
H16C C168 H16D 107.9 . . ?
C1G O5G C5G 123(3) . . ?
O1G C1G O5G 118(3) . . ?
O1G C1G C2G 96(3) . . ?
O5G C1G C2G 113(3) . . ?
O1G C1G H1G 110.0 . . ?
O5G C1G H1G 110.0 . . ?
C2G C1G H1G 110.0 . . ?
O2G C2G C1G 107(4) . . ?
O2G C2G C3G 107(4) . . ?
C1G C2G C3G 114(3) . . ?
O2G C2G H2G 109.8 . . ?
C1G C2G H2G 109.8 . . ?
C3G C2G H2G 109.8 . . ?
O3G C3G C2G 100(3) . . ?
O3G C3G C4G 108(3) . . ?
C2G C3G C4G 108(3) . . ?
O3G C3G H3G 113.0 . . ?
C2G C3G H3G 113.0 . . ?
C4G C3G H3G 113.0 . . ?
O4G C4G C3G 111(3) . . ?
O4G C4G C5G 112(4) . . ?
C3G C4G C5G 112(3) . . ?
O4G C4G H4G 106.9 . . ?
C3G C4G H4G 106.9 . . ?
C5G C4G H4G 106.9 . . ?
O5G C5G C6G 124(4) . . ?
O5G C5G C4G 107(3) . . ?
C6G C5G C4G 120(4) . . ?
O5G C5G H5G 99.7 . . ?
C6G C5G H5G 99.7 . . ?
C4G C5G H5G 99.7 . . ?
O6G C6G C5G 113(5) . . ?
O6G C6G H6G1 109.1 . . ?
C5G C6G H6G1 109.1 . . ?
O6G C6G H6G2 109.1 . . ?
C5G C6G H6G2 109.1 . . ?
H6G1 C6G H6G2 107.8 . . ?
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 N1 2.020(8) . ?
Pd1 N2 2.038(10) . ?
Pd1 Cl2 2.311(2) . ?
Pd1 Cl1 2.323(3) . ?
Pd2 N4 2.025(12) . ?
Pd2 N3 2.069(10) . ?
Pd2 Cl3 2.303(4) . ?
Pd2 Cl4 2.309(3) . ?
Pd3 N5 2.044(9) . ?
Pd3 N6 2.047(9) . ?
Pd3 Cl6 2.292(3) . ?
Pd3 Cl5 2.306(3) . ?
N1 C1 1.483(14) . ?
N1 C42 1.528(12) . ?
N1 H1N 1.0000 . ?
N2 C6 1.486(13) . ?
N2 C7 1.507(14) . ?
N2 H2N 1.0000 . ?
N3 C15 1.436(17) . ?
N3 C14 1.545(14) . ?
N3 H3N 1.0000 . ?
N4 C20 1.497(18) . ?
N4 C21 1.500(16) . ?
N4 H4N 1.0000 . ?
N5 C28 1.515(12) . ?
N5 C29 1.588(15) . ?
N5 H5N 1.0000 . ?
N6 C34 1.440(14) . ?
N6 C35 1.499(13) . ?
N6 H6N 1.0000 . ?
C1 C6 1.346(14) . ?
C1 C2 1.413(13) . ?
C2 C3 1.403(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(15) . ?
C5 H5 0.9500 . ?
C7 C8 1.472(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.402(15) . ?
C8 C9 1.445(17) . ?
C9 C11 1.374(16) . ?
C9 H9 0.9500 . ?
C10 C12 1.379(17) . ?
C10 H10 0.9500 . ?
C11 C13 1.418(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.484(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.29(2) . ?
C15 C16 1.49(2) . ?
C16 C17 1.34(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.37(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.43(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.35(2) . ?
C19 H19 0.9500 . ?
C21 C22 1.477(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.41(2) . ?
C22 C23 1.43(2) . ?
C23 C25 1.343(18) . ?
C23 H23 0.9500 . ?
C24 C26 1.372(18) . ?
C24 H24 0.9500 . ?
C25 C27 1.431(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.491(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.305(16) . ?
C29 C30 1.350(16) . ?
C30 C31 1.40(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.40(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(17) . ?
C33 H33 0.9500 . ?
C35 C36 1.533(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.365(16) . ?
C36 C38 1.392(16) . ?
C37 C39 1.386(14) . ?
C37 H37 0.9500 . ?
C38 C40 1.377(14) . ?
C38 H38 0.9500 . ?
C39 C41 1.375(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.409(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.525(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Pd4 N8 2.033(9) . ?
Pd4 N7 2.062(10) . ?
Pd4 Cl8 2.302(3) . ?
Pd4 Cl7 2.314(3) . ?
Pd5 N9 2.016(11) . ?
Pd5 N10 2.053(12) . ?
Pd5 Cl9 2.287(5) . ?
Pd5 Cl10 2.311(4) . ?
Pd6 N11 1.872(19) . ?
Pd6 N12 2.030(14) . ?
Pd6 Cl12 2.304(7) . ?
Pd6 Cl11 2.305(5) . ?
N7 C43 1.471(15) . ?
N7 C84 1.518(12) . ?
N7 H7N 1.0000 . ?
N8 C48 1.469(15) . ?
N8 C49 1.500(12) . ?
N8 H8N 1.0000 . ?
N9 C57 1.487(19) . ?
N9 C56 1.539(13) . ?
N9 H9N 1.0000 . ?
N10 C62 1.426(15) . ?
N10 C63 1.514(14) . ?
N10 H10N 1.0000 . ?
N11 C71 1.41(2) . ?
N11 C70 1.529(18) . ?
N11 H11N 1.0000 . ?
N12 C76 1.51(3) . ?
N12 C77 1.576(14) . ?
N12 H12N 1.0000 . ?
C43 C44 1.385(18) . ?
C43 C48 1.418(14) . ?
C44 C45 1.404(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.406(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.407(17) . ?
C47 H47 0.9500 . ?
C49 C50 1.522(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.369(14) . ?
C50 C52 1.394(17) . ?
C51 C53 1.380(16) . ?
C51 H51 0.9500 . ?
C52 C54 1.405(17) . ?
C52 H52 0.9500 . ?
C53 C55 1.385(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.369(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.534(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C62 1.291(16) . ?
C57 C58 1.387(18) . ?
C58 C59 1.39(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.34(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.43(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.50(2) . ?
C61 H61 0.9500 . ?
C63 C64 1.504(15) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C66 1.40(2) . ?
C64 C65 1.43(2) . ?
C65 C67 1.42(2) . ?
C65 H65 0.9500 . ?
C66 C68 1.37(2) . ?
C66 H66 0.9500 . ?
C67 C69 1.37(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.40(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.520(16) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.35(3) . ?
C71 C76 1.37(3) . ?
C72 C73 1.37(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.43(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.39(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.35(2) . ?
C75 H75 0.9500 . ?
C77 C78 1.541(16) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C80 1.38(2) . ?
C78 C79 1.39(2) . ?
C79 C81 1.419(19) . ?
C79 H79 0.9500 . ?
C80 C82 1.390(19) . ?
C80 H80 0.9500 . ?
C81 C83 1.33(2) . ?
C81 H81 0.9500 . ?
C82 C83 1.43(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.531(14) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
Pd7 N13 2.044(8) . ?
Pd7 N14 2.047(9) . ?
Pd7 Cl14 2.312(2) . ?
Pd7 Cl13 2.330(3) . ?
Pd8 N15 2.029(9) . ?
Pd8 N16 2.034(11) . ?
Pd8 Cl15 2.313(3) . ?
Pd8 Cl16 2.316(3) . ?
Pd9 N17 2.049(9) . ?
Pd9 N18 2.053(9) . ?
Pd9 Cl18 2.291(3) . ?
Pd9 Cl17 2.308(3) . ?
N13 C85 1.475(14) . ?
N13 C126 1.482(13) . ?
N13 H13N 1.0000 . ?
N14 C90 1.484(12) . ?
N14 C91 1.516(14) . ?
N14 H14N 1.0000 . ?
N15 C99 1.469(17) . ?
N15 C98 1.507(14) . ?
N15 H15N 1.0000 . ?
N16 C104 1.452(19) . ?
N16 C105 1.532(17) . ?
N16 H16N 1.0000 . ?
N17 C112 1.545(13) . ?
N17 C113 1.606(15) . ?
N17 H17N 1.0000 . ?
N18 C118 1.430(15) . ?
N18 C119 1.511(13) . ?
N18 H18N 1.0000 . ?
C85 C86 1.387(14) . ?
C85 C90 1.388(15) . ?
C86 C87 1.377(17) . ?
C86 H86 0.9500 . ?
C87 C88 1.385(18) . ?
C87 H87 0.9500 . ?
C88 C89 1.428(17) . ?
C88 H88 0.9500 . ?
C89 C90 1.362(16) . ?
C89 H89 0.9500 . ?
C91 C92 1.481(15) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C94 1.385(15) . ?
C92 C93 1.397(17) . ?
C93 C95 1.422(16) . ?
C93 H93 0.9500 . ?
C94 C96 1.393(17) . ?
C94 H94 0.9500 . ?
C95 C97 1.378(16) . ?
C95 H95 0.9500 . ?
C96 C97 1.381(18) . ?
C96 H96 0.9500 . ?
C97 C98 1.544(15) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C104 1.17(2) . ?
C99 C100 1.47(2) . ?
C100 C101 1.35(2) . ?
C100 H100 0.9500 . ?
C101 C102 1.35(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.25(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.54(2) . ?
C103 H103 0.9500 . ?
C105 C106 1.536(19) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C106 C107 1.37(2) . ?
C106 C108 1.41(2) . ?
C107 C109 1.417(18) . ?
C107 H107 0.9500 . ?
C108 C110 1.386(19) . ?
C108 H108 0.9500 . ?
C109 C111 1.380(17) . ?
C109 H109 0.9500 . ?
C110 C111 1.383(18) . ?
C110 H110 0.9500 . ?
C111 C112 1.488(17) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.269(17) . ?
C113 C118 1.353(15) . ?
C114 C115 1.41(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.42(2) . ?
C115 H115 0.9500 . ?
C116 C117 1.314(19) . ?
C116 H116 0.9500 . ?
C117 C118 1.403(17) . ?
C117 H117 0.9500 . ?
C119 C120 1.514(13) . ?
C119 H11C 0.9900 . ?
C119 H11D 0.9900 . ?
C120 C121 1.353(17) . ?
C120 C122 1.403(16) . ?
C121 C123 1.390(13) . ?
C121 H121 0.9500 . ?
C122 C124 1.398(14) . ?
C122 H122 0.9500 . ?
C123 C125 1.387(16) . ?
C123 H123 0.9500 . ?
C124 C125 1.348(16) . ?
C124 H124 0.9500 . ?
C125 C126 1.539(13) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
Pd10 N19 2.046(10) . ?
Pd10 N20 2.061(10) . ?
Pd10 Cl20 2.299(3) . ?
Pd10 Cl19 2.310(3) . ?
Pd11 N21 2.009(10) . ?
Pd11 N22 2.070(12) . ?
Pd11 Cl21 2.291(5) . ?
Pd11 Cl22 2.308(4) . ?
Pd11 C146 2.624(14) . ?
Pd12 N24 2.016(12) . ?
Pd12 N23 2.058(17) . ?
Pd12 Cl23 2.314(5) . ?
Pd12 Cl24 2.328(7) . ?
N19 C127 1.479(18) . ?
N19 C168 1.503(12) . ?
N19 H19N 1.0000 . ?
N20 C132 1.462(16) . ?
N20 C133 1.508(12) . ?
N20 H20N 1.0000 . ?
N21 C141 1.413(19) . ?
N21 C140 1.496(14) . ?
N21 H21N 1.0000 . ?
N22 C146 1.377(15) . ?
N22 C147 1.482(14) . ?
N22 H22N 1.0000 . ?
N23 C154 1.507(17) . ?
N23 C155 1.60(2) . ?
N23 H23N 1.0000 . ?
N24 C160 1.50(2) . ?
N24 C161 1.541(15) . ?
N24 H24N 1.0000 . ?
C127 C132 1.387(15) . ?
C127 C128 1.39(2) . ?
C128 C129 1.36(2) . ?
C128 H128 0.9500 . ?
C129 C130 1.432(18) . ?
C129 H129 0.9500 . ?
C130 C131 1.350(19) . ?
C130 H130 0.9500 . ?
C131 C132 1.405(17) . ?
C131 H131 0.9500 . ?
C133 C134 1.514(13) . ?
C133 H13A 0.9900 . ?
C133 H13B 0.9900 . ?
C134 C135 1.372(15) . ?
C134 C136 1.411(17) . ?
C135 C137 1.442(18) . ?
C135 H135 0.9500 . ?
C136 C138 1.368(17) . ?
C136 H136 0.9500 . ?
C137 C139 1.381(18) . ?
C137 H137 0.9500 . ?
C138 C139 1.396(17) . ?
C138 H138 0.9500 . ?
C139 C140 1.501(13) . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C141 C146 1.333(16) . ?
C141 C142 1.412(17) . ?
C142 C143 1.38(2) . ?
C142 H142 0.9500 . ?
C143 C144 1.37(2) . ?
C143 H143 0.9500 . ?
C144 C145 1.377(19) . ?
C144 H144 0.9500 . ?
C145 C146 1.496(19) . ?
C145 H145 0.9500 . ?
C147 C148 1.537(15) . ?
C147 H14E 0.9900 . ?
C147 H14F 0.9900 . ?
C148 C150 1.37(2) . ?
C148 C149 1.388(19) . ?
C149 C151 1.33(2) . ?
C149 H149 0.9500 . ?
C150 C152 1.38(2) . ?
C150 H150 0.9500 . ?
C151 C153 1.40(3) . ?
C151 H151 0.9500 . ?
C152 C153 1.43(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.507(17) . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C155 C160 1.28(3) . ?
C155 C156 1.36(3) . ?
C156 C157 1.36(3) . ?
C156 H156 0.9500 . ?
C157 C158 1.38(3) . ?
C157 H157 0.9500 . ?
C158 C159 1.43(3) . ?
C158 H158 0.9500 . ?
C159 C160 1.34(2) . ?
C159 H159 0.9500 . ?
C161 C162 1.484(14) . ?
C161 H16A 0.9900 . ?
C161 H16B 0.9900 . ?
C162 C163 1.37(2) . ?
C162 C164 1.38(2) . ?
C163 C165 1.38(2) . ?
C163 H163 0.9500 . ?
C164 C166 1.39(2) . ?
C164 H164 0.9500 . ?
C165 C167 1.44(2) . ?
C165 H165 0.9500 . ?
C166 C167 1.328(19) . ?
C166 H166 0.9500 . ?
C167 C168 1.517(14) . ?
C168 H16C 0.9900 . ?
C168 H16D 0.9900 . ?
O1G C1G 1.38(2) . ?
O2G C2G 1.42(3) . ?
O3G C3G 1.51(2) . ?
O4G C4G 1.39(3) . ?
O5G C1G 1.39(2) . ?
O5G C5G 1.47(2) . ?
O6G C6G 1.46(3) . ?
C1G C2G 1.49(3) . ?
C1G H1G 1.0000 . ?
C2G C3G 1.53(3) . ?
C2G H2G 1.0000 . ?
C3G C4G 1.54(3) . ?
C3G H3G 1.0000 . ?
C4G C5G 1.59(3) . ?
C4G H4G 1.0000 . ?
C5G C6G 1.56(3) . ?
C5G H5G 1.0000 . ?
C6G H6G1 0.9900 . ?
C6G H6G2 0.9900 . ?
C1M O1N 1.54(3) . ?
C1M O1M 1.57(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N Cl14 . . . 3.229(9) 1.000 2.284 157.0 no
N2 H2N Cl20 . . . 3.264(9) 1.000 2.400 144.1 no
N3 H3N Cl15 . . 1_556 3.203(10) 1.000 2.339 144.1 no
N4 H4N O4W . . 1_556 2.839(16) 1.000 1.905 154.1 no
N6 H6N Cl2 . . 1_455 3.118(8) 1.000 2.198 152.2 no
N9 H9N O9W^e . . 1_655 2.942 1.000 1.981 160.5 no
N10 H10N Cl23 . . 2_756 3.161(12) 1.000 2.279 146.4 no
N12 H12N O7W . . 2_656 2.882 1.000 1.894 169.2 no
N13 H13N Cl2 . . . 3.242(9) 1.000 2.303 155.8 no
N14 H14N Cl8 . . . 3.245(9) 1.000 2.372 145.4 no
N15 H15N Cl3 . . 1_554 3.247(10) 1.000 2.382 144.3 no
N16 H16N O2W . . 1_554 2.820(15) 1.000 1.874 156.7 no
N18 H18N Cl14 . . 1_655 3.131(8) 1.000 2.210 152.3 no
N21 H21N O21W . . . 2.822 1.000 1.843 165.4 no
N22 H22N Cl11 . . 2_646 3.192(12) 1.000 2.317 145.6 no
N23 H23N Cl10 . . 2_746 3.226(14) 1.000 2.267 160.3 no
N24 H24N O5W . . 2_746 2.90(2) 1.000 1.921 166.7 no
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
C42 N1 C1 C6 -105.2(10) . . . . ?
Pd1 N1 C1 C6 19.6(11) . . . . ?
C42 N1 C1 C2 77.5(12) . . . . ?
Pd1 N1 C1 C2 -157.6(8) . . . . ?
C6 C1 C2 C3 4.4(16) . . . . ?
N1 C1 C2 C3 -178.4(9) . . . . ?
C1 C2 C3 C4 0.4(17) . . . . ?
C2 C3 C4 C5 -4.7(19) . . . . ?
C3 C4 C5 C6 4.1(19) . . . . ?
C2 C1 C6 C5 -5.1(17) . . . . ?
N1 C1 C6 C5 177.7(10) . . . . ?
C2 C1 C6 N2 169.4(9) . . . . ?
N1 C1 C6 N2 -7.8(14) . . . . ?
C4 C5 C6 C1 0.7(18) . . . . ?
C4 C5 C6 N2 -173.6(10) . . . . ?
C7 N2 C6 C1 119.9(11) . . . . ?
Pd1 N2 C6 C1 -8.2(11) . . . . ?
C7 N2 C6 C5 -65.5(13) . . . . ?
Pd1 N2 C6 C5 166.4(9) . . . . ?
C6 N2 C7 C8 -67.5(13) . . . . ?
Pd1 N2 C7 C8 57.5(11) . . . . ?
N2 C7 C8 C10 82.8(14) . . . . ?
N2 C7 C8 C9 -94.2(12) . . . . ?
C10 C8 C9 C11 2.5(16) . . . . ?
C7 C8 C9 C11 179.7(10) . . . . ?
C9 C8 C10 C12 -1.6(17) . . . . ?
C7 C8 C10 C12 -178.7(11) . . . . ?
C8 C9 C11 C13 -2.5(17) . . . . ?
C8 C10 C12 C13 0.8(19) . . . . ?
C10 C12 C13 C11 -0.6(17) . . . . ?
C10 C12 C13 C14 -177.9(11) . . . . ?
C9 C11 C13 C12 1.5(17) . . . . ?
C9 C11 C13 C14 178.8(11) . . . . ?
C12 C13 C14 N3 97.8(13) . . . . ?
C11 C13 C14 N3 -79.3(14) . . . . ?
C15 N3 C14 C13 -68.9(13) . . . . ?
Pd2 N3 C14 C13 172.6(8) . . . . ?
C14 N3 C15 C20 -100.9(16) . . . . ?
Pd2 N3 C15 C20 19.7(16) . . . . ?
C14 N3 C15 C16 73.5(13) . . . . ?
Pd2 N3 C15 C16 -165.8(9) . . . . ?
C20 C15 C16 C17 -6(2) . . . . ?
N3 C15 C16 C17 179.2(14) . . . . ?
C15 C16 C17 C18 6(3) . . . . ?
C16 C17 C18 C19 -3(3) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
N3 C15 C20 C19 177.9(14) . . . . ?
C16 C15 C20 C19 4(2) . . . . ?
N3 C15 C20 N4 -12(2) . . . . ?
C16 C15 C20 N4 173.3(11) . . . . ?
C18 C19 C20 C15 -1(3) . . . . ?
C18 C19 C20 N4 -170.1(15) . . . . ?
C21 N4 C20 C15 124.8(13) . . . . ?
Pd2 N4 C20 C15 -2.6(14) . . . . ?
C21 N4 C20 C19 -65.0(16) . . . . ?
Pd2 N4 C20 C19 167.6(12) . . . . ?
C20 N4 C21 C22 -75.1(15) . . . . ?
Pd2 N4 C21 C22 48.5(15) . . . . ?
N4 C21 C22 C24 87.8(16) . . . . ?
N4 C21 C22 C23 -89.5(14) . . . . ?
C24 C22 C23 C25 -0.1(18) . . . . ?
C21 C22 C23 C25 177.3(12) . . . . ?
C23 C22 C24 C26 1.4(18) . . . . ?
C21 C22 C24 C26 -175.9(11) . . . . ?
C22 C23 C25 C27 -1.2(19) . . . . ?
C22 C24 C26 C27 -1.4(19) . . . . ?
C24 C26 C27 C25 0.1(17) . . . . ?
C24 C26 C27 C28 179.2(11) . . . . ?
C23 C25 C27 C26 1.2(18) . . . . ?
C23 C25 C27 C28 -177.9(11) . . . . ?
C26 C27 C28 N5 97.8(13) . . . . ?
C25 C27 C28 N5 -83.1(13) . . . . ?
C29 N5 C28 C27 -79.2(11) . . . . ?
Pd3 N5 C28 C27 160.2(8) . . . . ?
C28 N5 C29 C34 -106.3(10) . . . . ?
Pd3 N5 C29 C34 15.3(9) . . . . ?
C28 N5 C29 C30 72.6(11) . . . . ?
Pd3 N5 C29 C30 -165.9(8) . . . . ?
C34 C29 C30 C31 2.8(18) . . . . ?
N5 C29 C30 C31 -175.8(9) . . . . ?
C29 C30 C31 C32 -3.3(18) . . . . ?
C30 C31 C32 C33 2.1(19) . . . . ?
C31 C32 C33 C34 0.1(18) . . . . ?
C30 C29 C34 C33 -0.7(16) . . . . ?
N5 C29 C34 C33 178.0(8) . . . . ?
C30 C29 C34 N6 175.1(10) . . . . ?
N5 C29 C34 N6 -6.2(12) . . . . ?
C32 C33 C34 C29 -0.9(15) . . . . ?
C32 C33 C34 N6 -176.9(9) . . . . ?
C35 N6 C34 C29 126.0(10) . . . . ?
Pd3 N6 C34 C29 -6.2(11) . . . . ?
C35 N6 C34 C33 -58.4(12) . . . . ?
Pd3 N6 C34 C33 169.4(8) . . . . ?
C34 N6 C35 C36 -73.3(12) . . . . ?
Pd3 N6 C35 C36 54.8(11) . . . . ?
N6 C35 C36 C37 -107.1(11) . . . . ?
N6 C35 C36 C38 72.8(14) . . . . ?
C38 C36 C37 C39 -1.5(15) . . . . ?
C35 C36 C37 C39 178.4(9) . . . . ?
C37 C36 C38 C40 4.9(16) . . . . ?
C35 C36 C38 C40 -175.0(10) . . . . ?
C36 C37 C39 C41 -1.5(16) . . . . ?
C36 C38 C40 C41 -5.2(16) . . . . ?
C37 C39 C41 C40 1.2(16) . . . . ?
C37 C39 C41 C42 178.5(9) . . . . ?
C38 C40 C41 C39 2.1(16) . . . . ?
C38 C40 C41 C42 -175.2(10) . . . . ?
C39 C41 C42 N1 -80.2(13) . . . . ?
C40 C41 C42 N1 97.1(12) . . . . ?
C1 N1 C42 C41 -67.9(11) . . . . ?
Pd1 N1 C42 C41 170.5(7) . . . . ?
N12 Pd6 N11 C71 -16.4(11) . . . . ?
Cl11 Pd6 N11 C71 162.0(10) . . . . ?
N12 Pd6 N11 C70 120.4(11) . . . . ?
Cl11 Pd6 N11 C70 -61.2(10) . . . . ?
C84 N7 C43 C44 61.6(14) . . . . ?
Pd4 N7 C43 C44 -169.0(10) . . . . ?
C84 N7 C43 C48 -120.9(11) . . . . ?
Pd4 N7 C43 C48 8.5(12) . . . . ?
C48 C43 C44 C45 -4(2) . . . . ?
N7 C43 C44 C45 172.9(12) . . . . ?
C43 C44 C45 C46 3(2) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C45 C46 C47 C48 -1(2) . . . . ?
C46 C47 C48 C43 -0.7(17) . . . . ?
C46 C47 C48 N8 177.9(11) . . . . ?
C44 C43 C48 C47 3.3(18) . . . . ?
N7 C43 C48 C47 -174.2(10) . . . . ?
C44 C43 C48 N8 -175.3(11) . . . . ?
N7 C43 C48 N8 7.1(15) . . . . ?
C49 N8 C48 C47 -74.0(13) . . . . ?
Pd4 N8 C48 C47 162.3(9) . . . . ?
C49 N8 C48 C43 104.6(11) . . . . ?
Pd4 N8 C48 C43 -19.1(11) . . . . ?
C48 N8 C49 C50 62.4(11) . . . . ?
Pd4 N8 C49 C50 -175.6(7) . . . . ?
N8 C49 C50 C51 75.6(13) . . . . ?
N8 C49 C50 C52 -101.8(12) . . . . ?
C52 C50 C51 C53 -1.0(18) . . . . ?
C49 C50 C51 C53 -178.4(11) . . . . ?
C51 C50 C52 C54 2.1(17) . . . . ?
C49 C50 C52 C54 179.4(10) . . . . ?
C50 C51 C53 C55 0.4(18) . . . . ?
C50 C52 C54 C55 -2.7(17) . . . . ?
C52 C54 C55 C53 2.2(17) . . . . ?
C52 C54 C55 C56 -177.8(10) . . . . ?
C51 C53 C55 C54 -1.0(18) . . . . ?
C51 C53 C55 C56 178.9(11) . . . . ?
C54 C55 C56 N9 -96.2(14) . . . . ?
C53 C55 C56 N9 83.8(14) . . . . ?
C57 N9 C56 C55 -57.6(14) . . . . ?
Pd5 N9 C56 C55 68.6(14) . . . . ?
C56 N9 C57 C62 120.4(11) . . . . ?
Pd5 N9 C57 C62 -11.2(11) . . . . ?
C56 N9 C57 C58 -64.9(14) . . . . ?
Pd5 N9 C57 C58 163.5(10) . . . . ?
C62 C57 C58 C59 -7(2) . . . . ?
N9 C57 C58 C59 179.3(11) . . . . ?
C57 C58 C59 C60 -0.3(19) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
C59 C60 C61 C62 6.9(18) . . . . ?
C58 C57 C62 N10 176.5(12) . . . . ?
N9 C57 C62 N10 -9.0(17) . . . . ?
C58 C57 C62 C61 12.7(18) . . . . ?
N9 C57 C62 C61 -172.8(9) . . . . ?
C63 N10 C62 C57 -104.3(15) . . . . ?
Pd5 N10 C62 C57 22.8(14) . . . . ?
C63 N10 C62 C61 59.5(13) . . . . ?
Pd5 N10 C62 C61 -173.3(7) . . . . ?
C60 C61 C62 C57 -12.6(16) . . . . ?
C60 C61 C62 N10 -178.8(10) . . . . ?
C62 N10 C63 C64 -178.6(11) . . . . ?
Pd5 N10 C63 C64 63.2(13) . . . . ?
N10 C63 C64 C66 -100.9(16) . . . . ?
N10 C63 C64 C65 83.2(16) . . . . ?
C66 C64 C65 C67 4(2) . . . . ?
C63 C64 C65 C67 -179.7(14) . . . . ?
C65 C64 C66 C68 -2(2) . . . . ?
C63 C64 C66 C68 -177.8(14) . . . . ?
C64 C65 C67 C69 -8(3) . . . . ?
C64 C66 C68 C69 3(3) . . . . ?
C65 C67 C69 C68 8(3) . . . . ?
C65 C67 C69 C70 -169.5(17) . . . . ?
C66 C68 C69 C67 -6(3) . . . . ?
C66 C68 C69 C70 171.7(17) . . . . ?
C67 C69 C70 N11 87(2) . . . . ?
C68 C69 C70 N11 -90(2) . . . . ?
C71 N11 C70 C69 90.3(19) . . . . ?
Pd6 N11 C70 C69 -50.1(19) . . . . ?
C70 N11 C71 C72 61(2) . . . . ?
Pd6 N11 C71 C72 -158.8(19) . . . . ?
C70 N11 C71 C76 -128.9(16) . . . . ?
Pd6 N11 C71 C76 11.1(19) . . . . ?
C76 C71 C72 C73 1(3) . . . . ?
N11 C71 C72 C73 170.1(19) . . . . ?
C71 C72 C73 C74 -4(3) . . . . ?
C72 C73 C74 C75 3(3) . . . . ?
C73 C74 C75 C76 0(3) . . . . ?
C74 C75 C76 C71 -4(3) . . . . ?
C74 C75 C76 N12 -175.8(15) . . . . ?
C72 C71 C76 C75 4(3) . . . . ?
N11 C71 C76 C75 -167.5(17) . . . . ?
C72 C71 C76 N12 175.8(16) . . . . ?
N11 C71 C76 N12 5(2) . . . . ?
C77 N12 C76 C75 -84.6(19) . . . . ?
Pd6 N12 C76 C75 156.6(13) . . . . ?
C77 N12 C76 C71 102.5(17) . . . . ?
Pd6 N12 C76 C71 -16.3(17) . . . . ?
C76 N12 C77 C78 58(2) . . . . ?
Pd6 N12 C77 C78 177.8(12) . . . . ?
N12 C77 C78 C80 -95.2(16) . . . . ?
N12 C77 C78 C79 87.3(17) . . . . ?
C80 C78 C79 C81 0.3(19) . . . . ?
C77 C78 C79 C81 177.9(11) . . . . ?
C79 C78 C80 C82 -1.7(18) . . . . ?
C77 C78 C80 C82 -179.2(11) . . . . ?
C78 C79 C81 C83 2.4(18) . . . . ?
C78 C80 C82 C83 0.5(18) . . . . ?
C79 C81 C83 C82 -3.6(17) . . . . ?
C79 C81 C83 C84 178.8(10) . . . . ?
C80 C82 C83 C81 2.2(17) . . . . ?
C80 C82 C83 C84 179.7(10) . . . . ?
C43 N7 C84 C83 78.5(13) . . . . ?
Pd4 N7 C84 C83 -47.5(13) . . . . ?
C81 C83 C84 N7 85.7(14) . . . . ?
C82 C83 C84 N7 -91.8(13) . . . . ?
C126 N13 C85 C86 -76.2(12) . . . . ?
Pd7 N13 C85 C86 158.6(8) . . . . ?
C126 N13 C85 C90 104.0(10) . . . . ?
Pd7 N13 C85 C90 -21.3(11) . . . . ?
C90 C85 C86 C87 -1.8(16) . . . . ?
N13 C85 C86 C87 178.4(10) . . . . ?
C85 C86 C87 C88 -3.0(17) . . . . ?
C86 C87 C88 C89 6.2(18) . . . . ?
C87 C88 C89 C90 -4.6(17) . . . . ?
C88 C89 C90 C85 -0.3(17) . . . . ?
C88 C89 C90 N14 173.5(10) . . . . ?
C86 C85 C90 C89 3.4(16) . . . . ?
N13 C85 C90 C89 -176.7(10) . . . . ?
C86 C85 C90 N14 -170.5(9) . . . . ?
N13 C85 C90 N14 9.3(14) . . . . ?
C91 N14 C90 C89 65.5(12) . . . . ?
Pd7 N14 C90 C89 -166.1(9) . . . . ?
C91 N14 C90 C85 -120.4(10) . . . . ?
Pd7 N14 C90 C85 7.9(11) . . . . ?
C90 N14 C91 C92 71.6(11) . . . . ?
Pd7 N14 C91 C92 -52.7(10) . . . . ?
N14 C91 C92 C94 -89.1(13) . . . . ?
N14 C91 C92 C93 94.4(12) . . . . ?
C94 C92 C93 C95 2.5(17) . . . . ?
C91 C92 C93 C95 179.0(10) . . . . ?
C93 C92 C94 C96 -3.8(17) . . . . ?
C91 C92 C94 C96 179.7(11) . . . . ?
C92 C93 C95 C97 -1.2(17) . . . . ?
C92 C94 C96 C97 3.8(18) . . . . ?
C93 C95 C97 C96 1.1(17) . . . . ?
C93 C95 C97 C98 -177.1(10) . . . . ?
C94 C96 C97 C95 -2.4(18) . . . . ?
C94 C96 C97 C98 175.8(11) . . . . ?
C99 N15 C98 C97 68.4(14) . . . . ?
Pd8 N15 C98 C97 -172.1(9) . . . . ?
C95 C97 C98 N15 78.3(14) . . . . ?
C96 C97 C98 N15 -99.9(14) . . . . ?
C98 N15 C99 C104 107.2(16) . . . . ?
Pd8 N15 C99 C104 -15.8(17) . . . . ?
C98 N15 C99 C100 -70.9(15) . . . . ?
Pd8 N15 C99 C100 166.1(11) . . . . ?
C104 C99 C100 C101 3(3) . . . . ?
N15 C99 C100 C101 -179.3(17) . . . . ?
C99 C100 C101 C102 -5(3) . . . . ?
C100 C101 C102 C103 5(4) . . . . ?
C101 C102 C103 C104 -3(4) . . . . ?
N15 C99 C104 N16 6(2) . . . . ?
C100 C99 C104 N16 -176.2(13) . . . . ?
N15 C99 C104 C103 -178.5(13) . . . . ?
C100 C99 C104 C103 0(3) . . . . ?
C105 N16 C104 C99 -120.2(17) . . . . ?
Pd8 N16 C104 C99 7.8(18) . . . . ?
C105 N16 C104 C103 63.8(17) . . . . ?
Pd8 N16 C104 C103 -168.2(12) . . . . ?
C102 C103 C104 C99 0(3) . . . . ?
C102 C103 C104 N16 176.4(18) . . . . ?
C104 N16 C105 C106 73.2(17) . . . . ?
Pd8 N16 C105 C106 -50.5(14) . . . . ?
N16 C105 C106 C107 92.8(15) . . . . ?
N16 C105 C106 C108 -86.8(16) . . . . ?
C108 C106 C107 C109 2.2(19) . . . . ?
C105 C106 C107 C109 -177.4(11) . . . . ?
C107 C106 C108 C110 -1.3(19) . . . . ?
C105 C106 C108 C110 178.3(11) . . . . ?
C106 C107 C109 C111 -1.7(18) . . . . ?
C106 C108 C110 C111 -0.2(19) . . . . ?
C107 C109 C111 C110 0.2(17) . . . . ?
C107 C109 C111 C112 176.8(10) . . . . ?
C108 C110 C111 C109 0.7(17) . . . . ?
C108 C110 C111 C112 -175.8(11) . . . . ?
C109 C111 C112 N17 85.6(13) . . . . ?
C110 C111 C112 N17 -97.9(13) . . . . ?
C113 N17 C112 C111 78.1(12) . . . . ?
Pd9 N17 C112 C111 -161.4(9) . . . . ?
C112 N17 C113 C114 -76.2(12) . . . . ?
Pd9 N17 C113 C114 163.4(9) . . . . ?
C112 N17 C113 C118 106.8(10) . . . . ?
Pd9 N17 C113 C118 -13.6(9) . . . . ?
C118 C113 C114 C115 -4(2) . . . . ?
N17 C113 C114 C115 179.8(11) . . . . ?
C113 C114 C115 C116 0(2) . . . . ?
C114 C115 C116 C117 0(2) . . . . ?
C115 C116 C117 C118 2(2) . . . . ?
C114 C113 C118 C117 5.9(17) . . . . ?
N17 C113 C118 C117 -177.5(8) . . . . ?
C114 C113 C118 N18 -172.3(11) . . . . ?
N17 C113 C118 N18 4.3(13) . . . . ?
C116 C117 C118 C113 -4.6(16) . . . . ?
C116 C117 C118 N18 173.7(11) . . . . ?
C119 N18 C118 C113 -126.4(10) . . . . ?
Pd9 N18 C118 C113 7.3(12) . . . . ?
C119 N18 C118 C117 55.5(12) . . . . ?
Pd9 N18 C118 C117 -170.7(8) . . . . ?
C118 N18 C119 C120 75.6(12) . . . . ?
Pd9 N18 C119 C120 -54.6(12) . . . . ?
N18 C119 C120 C121 107.6(12) . . . . ?
N18 C119 C120 C122 -70.2(14) . . . . ?
C122 C120 C121 C123 -1.8(16) . . . . ?
C119 C120 C121 C123 -179.6(10) . . . . ?
C121 C120 C122 C124 0.6(16) . . . . ?
C119 C120 C122 C124 178.4(10) . . . . ?
C120 C121 C123 C125 2.9(16) . . . . ?
C120 C122 C124 C125 -0.6(17) . . . . ?
C122 C124 C125 C123 1.6(17) . . . . ?
C122 C124 C125 C126 177.7(10) . . . . ?
C121 C123 C125 C124 -2.8(16) . . . . ?
C121 C123 C125 C126 -178.9(9) . . . . ?
C85 N13 C126 C125 67.8(12) . . . . ?
Pd7 N13 C126 C125 -170.4(7) . . . . ?
C124 C125 C126 N13 -96.1(12) . . . . ?
C123 C125 C126 N13 79.9(12) . . . . ?
C168 N19 C127 C132 119.2(12) . . . . ?
Pd10 N19 C127 C132 -9.8(13) . . . . ?
C168 N19 C127 C128 -64.7(16) . . . . ?
Pd10 N19 C127 C128 166.4(12) . . . . ?
C132 C127 C128 C129 2(2) . . . . ?
N19 C127 C128 C129 -174.4(14) . . . . ?
C127 C128 C129 C130 3(2) . . . . ?
C128 C129 C130 C131 -6(2) . . . . ?
C129 C130 C131 C132 4(2) . . . . ?
C128 C127 C132 C131 -4.0(19) . . . . ?
N19 C127 C132 C131 172.3(11) . . . . ?
C128 C127 C132 N20 177.6(12) . . . . ?
N19 C127 C132 N20 -6.1(16) . . . . ?
C130 C131 C132 C127 1.2(19) . . . . ?
C130 C131 C132 N20 179.5(12) . . . . ?
C133 N20 C132 C127 -104.1(12) . . . . ?
Pd10 N20 C132 C127 18.5(12) . . . . ?
C133 N20 C132 C131 77.5(13) . . . . ?
Pd10 N20 C132 C131 -159.8(9) . . . . ?
C132 N20 C133 C134 -64.0(12) . . . . ?
Pd10 N20 C133 C134 174.3(7) . . . . ?
N20 C133 C134 C135 -81.7(13) . . . . ?
N20 C133 C134 C136 98.9(12) . . . . ?
C136 C134 C135 C137 -3.0(18) . . . . ?
C133 C134 C135 C137 177.5(10) . . . . ?
C135 C134 C136 C138 -0.4(18) . . . . ?
C133 C134 C136 C138 179.1(10) . . . . ?
C134 C135 C137 C139 6.2(19) . . . . ?
C134 C136 C138 C139 1.0(18) . . . . ?
C135 C137 C139 C138 -5.5(18) . . . . ?
C135 C137 C139 C140 175.1(11) . . . . ?
C136 C138 C139 C137 1.9(18) . . . . ?
C136 C138 C139 C140 -178.7(11) . . . . ?
C141 N21 C140 C139 60.4(15) . . . . ?
Pd11 N21 C140 C139 -65.4(15) . . . . ?
C137 C139 C140 N21 -85.9(15) . . . . ?
C138 C139 C140 N21 94.7(15) . . . . ?
C140 N21 C141 C146 -119.6(11) . . . . ?
Pd11 N21 C141 C146 11.9(12) . . . . ?
C140 N21 C141 C142 66.9(15) . . . . ?
Pd11 N21 C141 C142 -161.7(11) . . . . ?
C146 C141 C142 C143 6(2) . . . . ?
N21 C141 C142 C143 179.2(12) . . . . ?
C141 C142 C143 C144 1(2) . . . . ?
C142 C143 C144 C145 -4(2) . . . . ?
C143 C144 C145 C146 0(2) . . . . ?
C142 C141 C146 N22 -175.1(13) . . . . ?
N21 C141 C146 N22 11.2(19) . . . . ?
C142 C141 C146 C145 -9.5(18) . . . . ?
N21 C141 C146 C145 176.9(10) . . . . ?
C142 C141 C146 Pd11 165.0(13) . . . . ?
N21 C141 C146 Pd11 -8.7(9) . . . . ?
C147 N22 C146 C141 101.3(18) . . . . ?
Pd11 N22 C146 C141 -25.6(16) . . . . ?
C147 N22 C146 C145 -64.4(14) . . . . ?
Pd11 N22 C146 C145 168.8(9) . . . . ?
C147 N22 C146 Pd11 126.9(12) . . . . ?
C144 C145 C146 C141 6.3(19) . . . . ?
C144 C145 C146 N22 174.5(13) . . . . ?
C144 C145 C146 Pd11 -155(2) . . . . ?
C146 N22 C147 C148 177.5(11) . . . . ?
Pd11 N22 C147 C148 -65.8(13) . . . . ?
N22 C147 C148 C150 101.1(17) . . . . ?
N22 C147 C148 C149 -76.5(18) . . . . ?
C150 C148 C149 C151 4(3) . . . . ?
C147 C148 C149 C151 -178.2(16) . . . . ?
C149 C148 C150 C152 -3(3) . . . . ?
C147 C148 C150 C152 179.7(15) . . . . ?
C148 C149 C151 C153 -5(3) . . . . ?
C148 C150 C152 C153 2(3) . . . . ?
C149 C151 C153 C152 4(3) . . . . ?
C149 C151 C153 C154 179.8(17) . . . . ?
C150 C152 C153 C151 -2(3) . . . . ?
C150 C152 C153 C154 -178.2(16) . . . . ?
C151 C153 C154 N23 -80(2) . . . . ?
C152 C153 C154 N23 96(2) . . . . ?
C155 N23 C154 C153 -83.8(19) . . . . ?
Pd12 N23 C154 C153 39.4(19) . . . . ?
C154 N23 C155 C160 119.1(18) . . . . ?
Pd12 N23 C155 C160 -12.2(17) . . . . ?
C154 N23 C155 C156 -63(2) . . . . ?
Pd12 N23 C155 C156 165.3(15) . . . . ?
C160 C155 C156 C157 4(3) . . . . ?
N23 C155 C156 C157 -173.7(17) . . . . ?
C155 C156 C157 C158 -2(3) . . . . ?
C156 C157 C158 C159 -1(3) . . . . ?
C157 C158 C159 C160 3(3) . . . . ?
C156 C155 C160 C159 -2(3) . . . . ?
N23 C155 C160 C159 175.7(14) . . . . ?
C156 C155 C160 N24 176.2(16) . . . . ?
N23 C155 C160 N24 -7(2) . . . . ?
C158 C159 C160 C155 -2(3) . . . . ?
C158 C159 C160 N24 -179.5(14) . . . . ?
C161 N24 C160 C155 -101.8(16) . . . . ?
Pd12 N24 C160 C155 22.4(17) . . . . ?
C161 N24 C160 C159 76.1(19) . . . . ?
Pd12 N24 C160 C159 -159.7(12) . . . . ?
C160 N24 C161 C162 -55(2) . . . . ?
Pd12 N24 C161 C162 -177.6(12) . . . . ?
N24 C161 C162 C163 -83.5(19) . . . . ?
N24 C161 C162 C164 88.4(18) . . . . ?
C164 C162 C163 C165 3(2) . . . . ?
C161 C162 C163 C165 175.0(12) . . . . ?
C163 C162 C164 C166 -3(2) . . . . ?
C161 C162 C164 C166 -175.4(12) . . . . ?
C162 C163 C165 C167 0(2) . . . . ?
C162 C164 C166 C167 1(2) . . . . ?
C164 C166 C167 C165 1.3(19) . . . . ?
C164 C166 C167 C168 178.3(11) . . . . ?
C163 C165 C167 C166 -1.8(18) . . . . ?
C163 C165 C167 C168 -178.9(11) . . . . ?
C127 N19 C168 C167 -76.3(15) . . . . ?
Pd10 N19 C168 C167 49.3(14) . . . . ?
C166 C167 C168 N19 92.8(15) . . . . ?
C165 C167 C168 N19 -90.1(14) . . . . ?
C5G O5G C1G O1G 62(5) . . . . ?
C5G O5G C1G C2G -48(5) . . . . ?
O1G C1G C2G O2G 168(4) . . . . ?
O5G C1G C2G O2G -69(5) . . . . ?
O1G C1G C2G C3G -74(4) . . . . ?
O5G C1G C2G C3G 49(5) . . . . ?
O2G C2G C3G O3G -50(4) . . . . ?
C1G C2G C3G O3G -167(3) . . . . ?
O2G C2G C3G C4G 63(4) . . . . ?
C1G C2G C3G C4G -54(4) . . . . ?
O3G C3G C4G O4G -70(5) . . . . ?
C2G C3G C4G O4G -178(4) . . . . ?
O3G C3G C4G C5G 163(3) . . . . ?
C2G C3G C4G C5G 55(4) . . . . ?
C1G O5G C5G C6G -165(4) . . . . ?
C1G O5G C5G C4G 47(5) . . . . ?
O4G C4G C5G O5G -175(4) . . . . ?
C3G C4G C5G O5G -49(5) . . . . ?
O4G C4G C5G C6G 35(6) . . . . ?
C3G C4G C5G C6G 161(4) . . . . ?
O5G C5G C6G O6G -72(7) . . . . ?
C4G C5G C6G O6G 72(7) . . . . ?
