#------------------------------------------------------------------------------
#$Date: 2017-11-02 08:55:23 +0200 (Thu, 02 Nov 2017) $
#$Revision: 202518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119362.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_7119362
loop_
_publ_author_name
Shohei
Tashiro
Hirotaka
Yonezawa
Ryou
Kubota
Tsutomu
Umeki
Mitsuhiko
Shionoya
_publ_section_title
;
 Non-covalent immobilisation of p-toluenesulfonic acid in a porous
 molecular crystal for size-specific acid-catalysed reactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              7657
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C42 H42 Cl6 N6 Pd3, C H2 Cl2, H2 O'
_chemical_formula_sum            'C43 H52 Cl8 N6 O4 Pd3'
_chemical_formula_weight         1329.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-03-15 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.162(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   19.5796(13)
_cell_length_b                   52.142(3)
_cell_length_c                   14.2469(10)
_cell_measurement_reflns_used    35596
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.02
_cell_volume                     14541.9(16)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.304
_diffrn_measured_fraction_theta_max 0.943
_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  0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.304
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35169
_diffrn_reflns_point_group_measured_fraction_full 0.304
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         17.000
_diffrn_reflns_theta_min         3.024
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5264.00
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         7998
_refine_ls_number_restraints     811
_refine_ls_R_factor_all          0.1890
_refine_ls_R_factor_gt           0.1612
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1851P)²+852.9105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4245
_refine_ls_wR_factor_ref         0.4455
_reflns_number_gt                5899
_reflns_number_total             7998
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6cc02621d_2.cif
_cod_data_source_block           TsOH_MMF
_cod_depositor_comments
;

2017-10-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C86 H104 Cl16 N12 O8 Pd6'
_cod_original_formula_weight         2639.49
_cod_original_formula_moiety         '2(C42 H42 Cl6 N6 Pd3), 2(C H2 Cl2), 8(H2 O)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        14542.0(16)
_cod_database_code               7119362
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.0292(2) 0.48715(8) 0.8314(3) 0.0971(15) Uani 1 4 d . . .
Pd2 Pd 0.58047(19) 0.48803(7) 1.0128(2) 0.0805(13) Uani 1 4 d . . .
Pd3 Pd 0.7144(2) 0.52061(8) 0.4023(2) 0.0945(15) Uani 1 4 d . . .
Cl1 Cl 1.1211(7) 0.5044(3) 0.7563(9) 0.108(4) Uani 1 4 d . . .
Cl2 Cl 0.9950(7) 0.5259(3) 0.8887(8) 0.105(4) Uani 1 4 d . . .
Cl3 Cl 0.5718(6) 0.4916(2) 1.1742(7) 0.089(4) Uani 1 4 d . . .
Cl4 Cl 0.5818(6) 0.5322(2) 0.9900(7) 0.085(4) Uani 1 4 d . . .
Cl5 Cl 0.7919(7) 0.5516(3) 0.4405(9) 0.104(4) Uani 1 4 d . . .
Cl6 Cl 0.6296(7) 0.5495(3) 0.3662(9) 0.107(4) Uani 1 4 d . . .
N1 N 1.052(2) 0.4515(7) 0.790(3) 0.097(6) Uani 1 4 d . . .
H1 H 1.09998 0.44826 0.8102 0.1160 Uiso 1 4 d . . .
N2 N 0.9497(18) 0.4696(7) 0.895(2) 0.089(6) Uani 1 4 d . . .
H2 H 0.95165 0.47578 0.96131 0.1072 Uiso 1 4 d . . .
N3 N 0.5857(18) 0.4485(7) 1.021(2) 0.081(6) Uani 1 4 d . . .
H3 H 0.54908 0.4432 1.06496 0.0971 Uiso 1 4 d . . .
N4 N 0.5714(18) 0.4809(7) 0.872(2) 0.082(6) Uani 1 4 d . . .
H4 H 0.53307 0.49164 0.84618 0.0986 Uiso 1 4 d . . .
N5 N 0.7859(18) 0.4938(6) 0.436(2) 0.086(6) Uani 1 4 d . . .
H5 H 0.83014 0.49866 0.40678 0.1029 Uiso 1 4 d . . .
N6 N 0.6554(18) 0.4916(7) 0.367(2) 0.090(4) Uani 1 4 d . . .
H6 H 0.64179 0.49501 0.2999 0.1074 Uiso 1 4 d . . .
C1 C 1.010(3) 0.4347(11) 0.845(3) 0.095(6) Uani 1 4 d . . .
C2 C 1.022(2) 0.4078(10) 0.842(3) 0.099(7) Uani 1 4 d . . .
H2A H 1.05604 0.40105 0.8023 0.1188 Uiso 1 4 d . . .
C3 C 0.984(2) 0.3918(10) 0.898(3) 0.101(7) Uani 1 4 d . . .
H3A H 0.9888 0.37387 0.88808 0.1206 Uiso 1 4 d . . .
C4 C 0.941(2) 0.3996(10) 0.965(3) 0.099(7) Uani 1 4 d . . .
H4A H 0.9205 0.38843 1.0086 0.1193 Uiso 1 4 d . . .
C5 C 0.931(2) 0.4259(10) 0.962(3) 0.097(7) Uani 1 4 d . . .
H5A H 0.89758 0.43324 1.00238 0.1169 Uiso 1 4 d . . .
C6 C 0.969(3) 0.4429(10) 0.900(3) 0.092(6) Uani 1 4 d . . .
C7 C 0.884(2) 0.4785(9) 0.857(3) 0.089(6) Uani 1 4 d . . .
H7A H 0.88026 0.47363 0.79008 0.1068 Uiso 1 4 d . . .
H7B H 0.88276 0.49744 0.86068 0.1068 Uiso 1 4 d . . .
C8 C 0.822(2) 0.4677(10) 0.908(3) 0.087(6) Uani 1 4 d . . .
C9 C 0.788(2) 0.4458(9) 0.879(3) 0.086(6) Uani 1 4 d . . .
H9A H 0.80289 0.43683 0.82482 0.1027 Uiso 1 4 d . . .
C10 C 0.732(2) 0.4371(9) 0.927(3) 0.084(6) Uani 1 4 d . . .
H10A H 0.70655 0.42298 0.90399 0.1013 Uiso 1 4 d . . .
C11 C 0.714(2) 0.4489(10) 1.010(3) 0.085(6) Uani 1 4 d . . .
C12 C 0.747(2) 0.4705(9) 1.036(3) 0.086(6) Uani 1 4 d . . .
H12A H 0.73162 0.4797 1.08898 0.1031 Uiso 1 4 d . . .
C13 C 0.800(2) 0.4792(9) 0.987(3) 0.088(6) Uani 1 4 d . . .
H13 H 0.82339 0.49407 1.00903 0.1061 Uiso 1 4 d . . .
C14 C 0.651(2) 0.4386(9) 1.062(3) 0.084(6) Uani 1 4 d . . .
H14A H 0.65017 0.41964 1.05856 0.1013 Uiso 1 4 d . . .
H14B H 0.65404 0.44362 1.1286 0.1013 Uiso 1 4 d . . .
C15 C 0.567(2) 0.4390(10) 0.935(3) 0.084(6) Uani 1 4 d . . .
C16 C 0.551(2) 0.4128(10) 0.925(3) 0.088(6) Uani 1 4 d . . .
H16 H 0.55924 0.4014 0.97568 0.1061 Uiso 1 4 d . . .
C17 C 0.522(2) 0.4033(10) 0.841(3) 0.089(7) Uani 1 4 d . . .
H17 H 0.51375 0.38544 0.83407 0.1065 Uiso 1 4 d . . .
C18 C 0.506(2) 0.4199(9) 0.771(3) 0.086(7) Uani 1 4 d . . .
H18 H 0.48364 0.41381 0.71525 0.1035 Uiso 1 4 d . . .
C19 C 0.521(2) 0.4463(9) 0.780(3) 0.084(6) Uani 1 4 d . . .
H19 H 0.51185 0.45805 0.73069 0.1003 Uiso 1 4 d . . .
C20 C 0.551(2) 0.4543(10) 0.863(3) 0.083(6) Uani 1 4 d . . .
C21 C 0.635(2) 0.4880(9) 0.820(3) 0.082(6) Uani 1 4 d . . .
H21A H 0.64853 0.50543 0.84066 0.0982 Uiso 1 4 d . . .
H21B H 0.6715 0.47607 0.8399 0.0982 Uiso 1 4 d . . .
C22 C 0.6289(16) 0.4878(7) 0.716(2) 0.083(6) Uani 1 4 d . . .
C23 C 0.6437(16) 0.4663(6) 0.665(2) 0.084(6) Uani 1 4 d . . .
H23 H 0.66312 0.45169 0.69544 0.1013 Uiso 1 4 d . . .
C24 C 0.6304(16) 0.4656(6) 0.569(2) 0.085(6) Uani 1 4 d . . .
H24 H 0.6408 0.45071 0.53361 0.1024 Uiso 1 4 d . . .
C25 C 0.6019(16) 0.4869(7) 0.524(2) 0.086(6) Uani 1 4 d . . .
C26 C 0.5870(16) 0.5086(7) 0.575(2) 0.086(6) Uani 1 4 d . . .
H26 H 0.56749 0.52304 0.54407 0.1026 Uiso 1 4 d . . .
C27 C 0.6003(16) 0.5094(6) 0.671(2) 0.086(6) Uani 1 4 d . . .
H27 H 0.59022 0.52446 0.70593 0.1036 Uiso 1 4 d . . .
C28 C 0.587(2) 0.4882(9) 0.417(3) 0.088(6) Uani 1 4 d . . .
H28A H 0.56444 0.47223 0.39605 0.1055 Uiso 1 4 d . . .
H28B H 0.55656 0.50282 0.40275 0.1055 Uiso 1 4 d . . .
C29 C 0.6929(19) 0.4670(6) 0.364(2) 0.086(5) Uani 1 4 d . . .
C30 C 0.6674(17) 0.4441(7) 0.326(2) 0.088(6) Uani 1 4 d . . .
H30 H 0.62098 0.44283 0.30618 0.1056 Uiso 1 4 d . . .
C31 C 0.7105(19) 0.4237(6) 0.319(2) 0.089(7) Uani 1 4 d . . .
H31 H 0.693 0.40806 0.29398 0.1064 Uiso 1 4 d . . .
C32 C 0.7776(19) 0.4248(6) 0.346(2) 0.089(7) Uani 1 4 d . . .
H32 H 0.80612 0.41018 0.33959 0.1066 Uiso 1 4 d . . .
C33 C 0.8044(17) 0.4476(7) 0.384(2) 0.086(6) Uani 1 4 d . . .
H33 H 0.85096 0.44886 0.40321 0.1034 Uiso 1 4 d . . .
C34 C 0.7600(19) 0.4681(6) 0.391(2) 0.083(5) Uiso 1 4 d . . .
C35 C 0.796(2) 0.4919(9) 0.544(3) 0.088(6) Uani 1 4 d . . .
H35A H 0.79607 0.50946 0.57088 0.1056 Uiso 1 4 d . . .
H35B H 0.75709 0.48255 0.57068 0.1056 Uiso 1 4 d . . .
C36 C 0.858(3) 0.4795(10) 0.575(3) 0.093(6) Uani 1 4 d . . .
C37 C 0.860(3) 0.4546(10) 0.609(3) 0.096(7) Uani 1 4 d . . .
H37 H 0.81937 0.44513 0.61507 0.1155 Uiso 1 4 d . . .
C38 C 0.922(3) 0.4433(10) 0.634(3) 0.095(7) Uani 1 4 d . . .
H38 H 0.92627 0.42552 0.64836 0.1140 Uiso 1 4 d . . .
C39 C 0.977(3) 0.4594(10) 0.636(3) 0.096(6) Uani 1 4 d . . .
C40 C 0.974(3) 0.4831(10) 0.610(3) 0.095(7) Uani 1 4 d . . .
H40 H 1.01475 0.49304 0.61324 0.1137 Uiso 1 4 d . . .
C41 C 0.918(3) 0.4941(10) 0.578(3) 0.093(7) Uani 1 4 d . . .
H41 H 0.91834 0.51145 0.55706 0.1115 Uiso 1 4 d . . .
C42 C 1.048(2) 0.4467(9) 0.682(3) 0.097(6) Uani 1 4 d . . .
H42A H 1.04908 0.42807 0.6698 0.1162 Uiso 1 4 d . . .
H42B H 1.08828 0.45461 0.65264 0.1162 Uiso 1 4 d . . .
Pd4 Pd 0.5728(2) 0.57607(8) 0.7207(2) 0.0937(15) Uani 1 4 d . . .
Pd5 Pd 0.6657(4) 0.74727(11) 0.7837(5) 0.188(3) Uani 1 4 d . . .
Pd6 Pd 0.8052(3) 0.66180(9) 1.2431(4) 0.1266(18) Uani 1 4 d . . .
Cl7 Cl 0.4770(7) 0.5840(3) 0.8056(8) 0.101(4) Uani 1 4 d . . .
Cl8 Cl 0.5133(7) 0.5742(3) 0.5813(8) 0.111(4) Uani 1 4 d . . .
Cl9 Cl 0.6619(15) 0.7859(4) 0.8578(17) 0.235(13) Uani 1 4 d . . .
Cl10 Cl 0.5503(19) 0.7438(6) 0.785(2) 0.305(17) Uani 1 4 d . . .
Cl11 Cl 0.9161(10) 0.6490(4) 1.2731(15) 0.170(7) Uani 1 4 d . . .
Cl12 Cl 0.8418(10) 0.7022(3) 1.2074(14) 0.165(7) Uani 1 4 d . . .
N7 N 0.6326(19) 0.5759(7) 0.844(2) 0.097(6) Uani 1 4 d . . .
H7 H 0.61018 0.56486 0.89147 0.1166 Uiso 1 4 d . . .
N8 N 0.665(2) 0.5713(7) 0.655(3) 0.114(7) Uani 1 4 d . . .
H8 H 0.65849 0.55602 0.61298 0.1373 Uiso 1 4 d . . .
N9 N 0.675(3) 0.7135(9) 0.723(4) 0.176(5) Uani 1 4 d . . .
H9 H 0.63912 0.71324 0.67125 0.2110 Uiso 1 4 d . . .
N10 N 0.762(3) 0.7479(9) 0.778(4) 0.179(5) Uani 1 4 d . . .
H10 H 0.77406 0.76482 0.74938 0.2147 Uiso 1 4 d . . .
N11 N 0.704(2) 0.6714(7) 1.219(3) 0.128(7) Uani 1 4 d . . .
H11 H 0.69643 0.68919 1.24197 0.1531 Uiso 1 4 d . . .
N12 N 0.7692(18) 0.6298(7) 1.292(3) 0.117(5) Uani 1 4 d . . .
H12 H 0.79241 0.62767 1.35445 0.1409 Uiso 1 4 d . . .
C43 C 0.698(2) 0.5652(9) 0.822(3) 0.100(6) Uani 1 4 d . . .
C44 C 0.745(3) 0.5563(9) 0.891(3) 0.099(7) Uani 1 4 d . . .
H44 H 0.73681 0.55803 0.95652 0.1187 Uiso 1 4 d . . .
C45 C 0.800(3) 0.5456(9) 0.861(3) 0.100(7) Uani 1 4 d . . .
H45 H 0.82593 0.53645 0.90727 0.1200 Uiso 1 4 d . . .
C46 C 0.829(3) 0.5454(9) 0.770(3) 0.102(7) Uani 1 4 d . . .
H46 H 0.8754 0.54089 0.758 0.1222 Uiso 1 4 d . . .
C47 C 0.781(3) 0.5526(9) 0.703(3) 0.105(7) Uani 1 4 d . . .
H47 H 0.79227 0.55047 0.63842 0.1257 Uiso 1 4 d . . .
C48 C 0.714(2) 0.5633(9) 0.726(3) 0.106(6) Uani 1 4 d . . .
C49 C 0.686(3) 0.5920(7) 0.593(3) 0.122(7) Uani 1 4 d . . .
H49A H 0.65741 0.59185 0.53527 0.1463 Uiso 1 4 d . . .
H49B H 0.73419 0.58919 0.57486 0.1463 Uiso 1 4 d . . .
C50 C 0.680(3) 0.6186(6) 0.641(3) 0.130(7) Uani 1 4 d . . .
C51 C 0.619(2) 0.6319(9) 0.639(3) 0.134(7) Uani 1 4 d . . .
H51 H 0.58111 0.62505 0.6051 0.1614 Uiso 1 4 d . . .
C52 C 0.614(2) 0.6551(9) 0.685(3) 0.141(7) Uani 1 4 d . . .
H52 H 0.57115 0.66393 0.6829 0.1695 Uiso 1 4 d . . .
C53 C 0.668(3) 0.6658(7) 0.735(3) 0.147(7) Uani 1 4 d . . .
C54 C 0.730(2) 0.6525(9) 0.737(3) 0.141(7) Uani 1 4 d . . .
H54 H 0.76875 0.65944 0.77044 0.1694 Uiso 1 4 d . . .
C55 C 0.736(2) 0.6293(8) 0.691(3) 0.136(8) Uani 1 4 d . . .
H55 H 0.77838 0.6204 0.69239 0.1630 Uiso 1 4 d . . .
C56 C 0.657(4) 0.6921(7) 0.784(4) 0.159(6) Uani 1 4 d . . .
H56A H 0.60901 0.69367 0.80306 0.1913 Uiso 1 4 d . . .
H56B H 0.6863 0.69283 0.84198 0.1913 Uiso 1 4 d . . .
C57 C 0.739(2) 0.7118(11) 0.677(4) 0.179(6) Uani 1 4 d . . .
C58 C 0.754(3) 0.6959(9) 0.601(4) 0.180(8) Uani 1 4 d . . .
H58 H 0.72039 0.68473 0.57602 0.2160 Uiso 1 4 d . . .
C59 C 0.819(3) 0.6965(9) 0.564(3) 0.182(8) Uani 1 4 d . . .
H59 H 0.82954 0.68569 0.5122 0.2180 Uiso 1 4 d . . .
C60 C 0.868(2) 0.7131(10) 0.602(4) 0.183(8) Uani 1 4 d . . .
H60 H 0.91256 0.71358 0.57714 0.2199 Uiso 1 4 d . . .
C61 C 0.852(3) 0.7290(9) 0.677(4) 0.183(8) Uani 1 4 d . . .
H61 H 0.88609 0.74029 0.70213 0.2191 Uiso 1 4 d . . .
C62 C 0.787(3) 0.7285(9) 0.715(3) 0.180(6) Uani 1 4 d . . .
C63 C 0.800(3) 0.7466(10) 0.867(4) 0.171(7) Uani 1 4 d . . .
H63A H 0.79706 0.7635 0.89854 0.2052 Uiso 1 4 d . . .
H63B H 0.84829 0.74313 0.85447 0.2052 Uiso 1 4 d . . .
C64 C 0.773(3) 0.7258(9) 0.935(3) 0.161(7) Uani 1 4 d . . .
C65 C 0.721(3) 0.7328(7) 0.993(3) 0.156(8) Uani 1 4 d . . .
H65 H 0.70399 0.74992 0.99132 0.1872 Uiso 1 4 d . . .
C66 C 0.691(2) 0.7151(9) 1.054(3) 0.151(8) Uani 1 4 d . . .
H66 H 0.65519 0.71997 1.09394 0.1807 Uiso 1 4 d . . .
C67 C 0.717(3) 0.6898(8) 1.055(3) 0.146(7) Uani 1 4 d . . .
C68 C 0.769(3) 0.6831(7) 0.997(3) 0.151(8) Uani 1 4 d . . .
H68 H 0.78621 0.66606 0.99881 0.1813 Uiso 1 4 d . . .
C69 C 0.798(2) 0.7008(9) 0.936(3) 0.155(8) Uani 1 4 d . . .
H69 H 0.83405 0.69592 0.89637 0.1863 Uiso 1 4 d . . .
C70 C 0.683(3) 0.6698(9) 1.120(3) 0.137(7) Uani 1 4 d . . .
H70A H 0.63324 0.67196 1.11591 0.1645 Uiso 1 4 d . . .
H70B H 0.69418 0.6524 1.09707 0.1645 Uiso 1 4 d . . .
C71 C 0.666(2) 0.6538(7) 1.274(2) 0.116(6) Uani 1 4 d . . .
C72 C 0.598(2) 0.6585(7) 1.290(3) 0.118(7) Uani 1 4 d . . .
H72 H 0.57709 0.6732 1.2631 0.1411 Uiso 1 4 d . . .
C73 C 0.5594(19) 0.6417(8) 1.347(3) 0.117(7) Uani 1 4 d . . .
H73 H 0.51245 0.6449 1.35757 0.1407 Uiso 1 4 d . . .
C74 C 0.592(2) 0.6206(7) 1.385(2) 0.117(7) Uani 1 4 d . . .
H74 H 0.56707 0.60908 1.42337 0.1402 Uiso 1 4 d . . .
C75 C 0.659(2) 0.6160(7) 1.369(3) 0.118(7) Uani 1 4 d . . .
H75 H 0.68063 0.60137 1.39586 0.1415 Uiso 1 4 d . . .
C76 C 0.6979(17) 0.6325(8) 1.312(3) 0.117(6) Uani 1 4 d . . .
C77 C 0.781(3) 0.6056(8) 1.244(3) 0.110(6) Uani 1 4 d . . .
H77A H 0.76376 0.59132 1.28267 0.1320 Uiso 1 4 d . . .
H77B H 0.83042 0.60309 1.23566 0.1320 Uiso 1 4 d . . .
C78 C 0.744(3) 0.6048(9) 1.146(3) 0.105(6) Uani 1 4 d . . .
C79 C 0.678(3) 0.5950(9) 1.137(4) 0.103(7) Uani 1 4 d . . .
H79 H 0.65717 0.58738 1.18948 0.1234 Uiso 1 4 d . . .
C80 C 0.642(3) 0.5961(9) 1.051(3) 0.102(7) Uani 1 4 d . . .
H80 H 0.59532 0.59171 1.04691 0.1227 Uiso 1 4 d . . .
C81 C 0.676(3) 0.6035(9) 0.976(3) 0.100(6) Uani 1 4 d . . .
C82 C 0.744(3) 0.6116(9) 0.977(4) 0.100(7) Uani 1 4 d . . .
H82 H 0.76583 0.61659 0.92085 0.1195 Uiso 1 4 d . . .
C83 C 0.777(3) 0.6118(9) 1.063(3) 0.101(7) Uani 1 4 d . . .
H83 H 0.82373 0.61685 1.06636 0.1210 Uiso 1 4 d . . .
C84 C 0.638(2) 0.6021(7) 0.880(3) 0.099(6) Uani 1 4 d . . .
H84A H 0.59115 0.60924 0.88652 0.1185 Uiso 1 4 d . . .
H84B H 0.66193 0.61289 0.83393 0.1185 Uiso 1 4 d . . .
C1S C 0.967(5) 0.4302(12) 0.290(5) 0.27(5) Uiso 1 4 d . . .
Cl1S Cl 0.9977(15) 0.4406(5) 0.386(2) 0.239(11) Uiso 1 4 d . . .
Cl1T Cl 0.941(2) 0.4018(7) 0.285(3) 0.324(17) Uiso 1 4 d . . .
C2S C 0.928(6) 0.6318(12) 0.844(5) 0.28(5) Uiso 1 4 d . . .
Cl2S Cl 0.9011(18) 0.6035(7) 0.846(2) 0.294(15) Uiso 1 4 d . . .
Cl2T Cl 0.925(4) 0.6484(10) 0.935(5) 0.52(4) Uiso 1 4 d . . .
O1 O 0.8219(19) 0.5468(7) 1.119(3) 0.134(12) Uiso 1 4 d . . .
O2 O 0.699(2) 0.5358(7) 1.162(3) 0.141(13) Uiso 1 4 d . . .
O3 O 0.584(4) 0.7144(14) 0.560(6) 0.31(4) Uiso 1 4 d . . .
O4 O 0.525(2) 0.6564(9) 0.961(3) 0.184(17) Uiso 1 4 d . . .
O5 O 0.920(3) 0.6452(11) 0.612(5) 0.24(2) Uiso 1 4 d . . .
O6 O 1.130(2) 0.3919(8) 0.509(3) 0.170(16) Uiso 1 4 d . . .
O7 O 0.786(3) 0.3864(11) 1.118(5) 0.24(2) Uiso 1 4 d . . .
O8 O 0.625(3) 0.3924(10) 0.571(4) 0.22(2) Uiso 1 4 d . . .
H1S H 0.92892 0.44153 0.27166 0.3208 Uiso 1 4 calc R . .
H1T H 1.00306 0.43228 0.24265 0.3208 Uiso 1 4 calc R . .
H2S H 0.97662 0.63123 0.82474 0.3304 Uiso 1 4 calc R . .
H2T H 0.90252 0.64106 0.79392 0.3304 Uiso 1 4 calc R . .
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)
;
Cl Cl 0.1484 0.1585
;
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)
;
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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 93.3(5) yes . . .
Cl1 Pd1 N1 92.7(11) yes . . .
Cl1 Pd1 N2 176.3(11) yes . . .
Cl2 Pd1 N1 173.9(12) yes . . .
Cl2 Pd1 N2 90.4(11) yes . . .
N1 Pd1 N2 83.6(15) yes . . .
Cl3 Pd2 Cl4 93.5(4) yes . . .
Cl3 Pd2 N3 91.6(9) yes . . .
Cl3 Pd2 N4 169.1(11) yes . . .
Cl4 Pd2 N3 174.0(10) yes . . .
Cl4 Pd2 N4 92.5(11) yes . . .
N3 Pd2 N4 82.9(13) yes . . .
Cl5 Pd3 Cl6 93.6(5) yes . . .
Cl5 Pd3 N5 88.9(10) yes . . .
Cl5 Pd3 N6 174.2(11) yes . . .
Cl6 Pd3 N5 177.2(11) yes . . .
Cl6 Pd3 N6 91.6(11) yes . . .
N5 Pd3 N6 85.9(14) yes . . .
Pd1 N1 C1 106(3) yes . . .
Pd1 N1 C42 116(3) yes . . .
C1 N1 C42 115(4) yes . . .
Pd1 N2 C6 105(3) yes . . .
Pd1 N2 C7 112(3) yes . . .
C6 N2 C7 123(4) yes . . .
Pd2 N3 C14 114(3) yes . . .
Pd2 N3 C15 108(3) yes . . .
C14 N3 C15 116(3) yes . . .
Pd2 N4 C20 106(2) yes . . .
Pd2 N4 C21 112(2) yes . . .
C20 N4 C21 115(3) yes . . .
Pd3 N5 C34 106(2) yes . . .
Pd3 N5 C35 111(2) yes . . .
C34 N5 C35 113(3) yes . . .
Pd3 N6 C28 119(3) yes . . .
Pd3 N6 C29 113(2) yes . . .
C28 N6 C29 111(3) yes . . .
N1 C1 C2 119(4) yes . . .
N1 C1 C6 122(5) yes . . .
C2 C1 C6 119(5) yes . . .
C1 C2 C3 119(5) yes . . .
C2 C3 C4 125(5) yes . . .
C3 C4 C5 112(5) yes . . .
C4 C5 C6 122(4) yes . . .
N2 C6 C1 119(5) yes . . .
N2 C6 C5 119(4) yes . . .
C1 C6 C5 122(5) yes . . .
N2 C7 C8 114(4) yes . . .
C7 C8 C9 122(4) yes . . .
C7 C8 C13 120(4) yes . . .
C9 C8 C13 117(4) yes . . .
C8 C9 C10 120(4) yes . . .
C9 C10 C11 120(4) yes . . .
C10 C11 C12 119(4) yes . . .
C10 C11 C14 118(4) yes . . .
C12 C11 C14 122(4) yes . . .
C11 C12 C13 121(4) yes . . .
C8 C13 C12 123(5) yes . . .
N3 C14 C11 113(3) yes . . .
N3 C15 C16 120(4) yes . . .
N3 C15 C20 122(4) yes . . .
C16 C15 C20 117(4) yes . . .
C15 C16 C17 121(4) yes . . .
C16 C17 C18 119(5) yes . . .
C17 C18 C19 120(4) yes . . .
C18 C19 C20 118(4) yes . . .
N4 C20 C15 117(4) yes . . .
N4 C20 C19 118(4) yes . . .
C15 C20 C19 125(5) yes . . .
N4 C21 C22 116(3) yes . . .
C21 C22 C23 122(3) yes . . .
C21 C22 C27 118(3) yes . . .
C23 C22 C27 120(3) yes . . .
C22 C23 C24 120(3) yes . . .
C23 C24 C25 120(3) yes . . .
C24 C25 C26 120(3) yes . . .
C24 C25 C28 123(3) yes . . .
C26 C25 C28 117(3) yes . . .
C25 C26 C27 121(3) yes . . .
C22 C27 C26 119(3) yes . . .
N6 C28 C25 109(3) yes . . .
N6 C29 C30 125(3) yes . . .
N6 C29 C34 116(3) yes . . .
C30 C29 C34 119(3) yes . . .
C29 C30 C31 119(3) yes . . .
C30 C31 C32 123(3) yes . . .
C31 C32 C33 120(3) yes . . .
C32 C33 C34 117(3) yes . . .
N5 C34 C29 117(3) yes . . .
N5 C34 C33 120(3) yes . . .
C29 C34 C33 123(3) yes . . .
N5 C35 C36 115(4) yes . . .
C35 C36 C37 124(5) yes . . .
C35 C36 C41 118(4) yes . . .
C37 C36 C41 118(5) yes . . .
C36 C37 C38 121(5) yes . . .
C37 C38 C39 115(5) yes . . .
C38 C39 C40 124(5) yes . . .
C38 C39 C42 115(4) yes . . .
C40 C39 C42 121(5) yes . . .
C39 C40 C41 123(5) yes . . .
C36 C41 C40 118(5) yes . . .
N1 C42 C39 110(3) yes . . .
Cl7 Pd4 Cl8 93.3(5) yes . . .
Cl7 Pd4 N7 90.5(11) yes . . .
Cl7 Pd4 N8 173.8(11) yes . . .
Cl8 Pd4 N7 175.7(11) yes . . .
Cl8 Pd4 N8 92.0(11) yes . . .
N7 Pd4 N8 84.3(15) yes . . .
Cl9 Pd5 Cl10 91.4(11) yes . . .
Cl9 Pd5 N9 176.6(17) yes . . .
Cl9 Pd5 N10 92.6(16) yes . . .
Cl10 Pd5 N9 91.7(17) yes . . .
Cl10 Pd5 N10 176.0(17) yes . . .
N9 Pd5 N10 84(2) yes . . .
Cl11 Pd6 Cl12 90.6(7) yes . . .
Cl11 Pd6 N11 176.9(12) yes . . .
Cl11 Pd6 N12 91.8(12) yes . . .
Cl12 Pd6 N11 92.5(12) yes . . .
Cl12 Pd6 N12 171.0(13) yes . . .
N11 Pd6 N12 85.1(15) yes . . .
Pd4 N7 C43 108(3) yes . . .
Pd4 N7 C84 109(3) yes . . .
C43 N7 C84 113(4) yes . . .
Pd4 N8 C48 107(3) yes . . .
Pd4 N8 C49 116(3) yes . . .
C48 N8 C49 116(4) yes . . .
Pd5 N9 C56 113(4) yes . . .
Pd5 N9 C57 110(3) yes . . .
C56 N9 C57 116(5) yes . . .
Pd5 N10 C62 112(4) yes . . .
Pd5 N10 C63 117(4) yes . . .
C62 N10 C63 109(5) yes . . .
Pd6 N11 C70 114(3) yes . . .
Pd6 N11 C71 105(3) yes . . .
C70 N11 C71 111(4) yes . . .
Pd6 N12 C76 110(3) yes . . .
Pd6 N12 C77 121(3) yes . . .
C76 N12 C77 110(4) yes . . .
N7 C43 C44 123(4) yes . . .
N7 C43 C48 117(4) yes . . .
C44 C43 C48 120(4) yes . . .
C43 C44 C45 116(4) yes . . .
C44 C45 C46 131(5) yes . . .
C45 C46 C47 111(5) yes . . .
C46 C47 C48 123(4) yes . . .
N8 C48 C43 120(4) yes . . .
N8 C48 C47 123(4) yes . . .
C43 C48 C47 117(4) yes . . .
N8 C49 C50 112(4) yes . . .
C49 C50 C51 121(4) yes . . .
C49 C50 C55 121(4) yes . . .
C51 C50 C55 119(3) yes . . .
C50 C51 C52 120(4) yes . . .
C51 C52 C53 122(4) yes . . .
C52 C53 C54 118(4) yes . . .
C52 C53 C56 119(5) yes . . .
C54 C53 C56 123(5) yes . . .
C53 C54 C55 120(4) yes . . .
C50 C55 C54 121(4) yes . . .
N9 C56 C53 111(4) yes . . .
N9 C57 C58 126(5) yes . . .
N9 C57 C62 112(5) yes . . .
C58 C57 C62 122(5) yes . . .
C57 C58 C59 120(5) yes . . .
C58 C59 C60 119(4) yes . . .
C59 C60 C61 121(5) yes . . .
C60 C61 C62 120(5) yes . . .
N10 C62 C57 116(6) yes . . .
N10 C62 C61 124(5) yes . . .
C57 C62 C61 118(4) yes . . .
N10 C63 C64 114(5) yes . . .
C63 C64 C65 117(4) yes . . .
C63 C64 C69 123(4) yes . . .
C65 C64 C69 120(4) yes . . .
C64 C65 C66 121(4) yes . . .
C65 C66 C67 118(4) yes . . .
C66 C67 C68 120(4) yes . . .
C66 C67 C70 118(4) yes . . .
C68 C67 C70 121(4) yes . . .
C67 C68 C69 121(4) yes . . .
C64 C69 C68 119(4) yes . . .
N11 C70 C67 115(4) yes . . .
N11 C71 C72 120(3) yes . . .
N11 C71 C76 120(4) yes . . .
C72 C71 C76 121(3) yes . . .
C71 C72 C73 121(3) yes . . .
C72 C73 C74 118(4) yes . . .
C73 C74 C75 121(4) yes . . .
C74 C75 C76 122(3) yes . . .
N12 C76 C71 116(4) yes . . .
N12 C76 C75 126(4) yes . . .
C71 C76 C75 118(3) yes . . .
N12 C77 C78 112(4) yes . . .
C77 C78 C79 120(4) yes . . .
C77 C78 C83 122(4) yes . . .
C79 C78 C83 117(4) yes . . .
C78 C79 C80 121(5) yes . . .
C79 C80 C81 118(5) yes . . .
C80 C81 C82 125(4) yes . . .
C80 C81 C84 118(4) yes . . .
C82 C81 C84 118(4) yes . . .
C81 C82 C83 116(5) yes . . .
C78 C83 C82 122(5) yes . . .
N7 C84 C81 113(3) yes . . .
Cl1S C1S Cl1T 119(4) yes . . .
Cl2S C2S Cl2T 119(6) yes . . .
Pd1 N1 H1 106(3) no . . .
H1 N1 C1 106(3) no . . .
H1 N1 C42 106(3) no . . .
Pd1 N2 H2 105(3) no . . .
H2 N2 C6 105(3) no . . .
H2 N2 C7 105(3) no . . .
Pd2 N3 H3 106(2) no . . .
H3 N3 C14 106(3) no . . .
H3 N3 C15 106(3) no . . .
Pd2 N4 H4 108(2) no . . .
H4 N4 C20 108(3) no . . .
H4 N4 C21 108(3) no . . .
Pd3 N5 H5 109(2) no . . .
H5 N5 C34 109(3) no . . .
H5 N5 C35 109(3) no . . .
Pd3 N6 H6 105(2) no . . .
H6 N6 C28 105(3) no . . .
H6 N6 C29 105(3) no . . .
C1 C2 H2A 120(5) no . . .
H2A C2 C3 121(5) no . . .
C2 C3 H3A 117(5) no . . .
H3A C3 C4 117(5) no . . .
C3 C4 H4A 124(5) no . . .
H4A C4 C5 124(5) no . . .
C4 C5 H5A 119(5) no . . .
H5A C5 C6 119(5) no . . .
N2 C7 H7A 109(4) no . . .
N2 C7 H7B 109(4) no . . .
H7A C7 H7B 108(4) no . . .
H7A C7 C8 109(4) no . . .
H7B C7 C8 109(4) no . . .
C8 C9 H9A 120(4) no . . .
H9A C9 C10 120(5) no . . .
C9 C10 H10A 120(4) no . . .
H10A C10 C11 120(4) no . . .
C11 C12 H12A 120(5) no . . .
H12A C12 C13 120(5) no . . .
C8 C13 H13 119(4) no . . .
C12 C13 H13 119(4) no . . .
N3 C14 H14A 109(4) no . . .
N3 C14 H14B 109(4) no . . .
C11 C14 H14A 109(4) no . . .
C11 C14 H14B 109(4) no . . .
H14A C14 H14B 108(4) no . . .
C15 C16 H16 119(4) no . . .
H16 C16 C17 119(5) no . . .
C16 C17 H17 120(4) no . . .
H17 C17 C18 120(4) no . . .
C17 C18 H18 120(5) no . . .
H18 C18 C19 120(4) no . . .
C18 C19 H19 121(4) no . . .
H19 C19 C20 121(5) no . . .
N4 C21 H21A 108(3) no . . .
N4 C21 H21B 108(4) no . . .
H21A C21 H21B 107(4) no . . .
H21A C21 C22 108(4) no . . .
H21B C21 C22 108(3) no . . .
C22 C23 H23 120(3) no . . .
H23 C23 C24 120(3) no . . .
C23 C24 H24 120(3) no . . .
H24 C24 C25 120(3) no . . .
C25 C26 H26 120(3) no . . .
H26 C26 C27 120(3) no . . .
C22 C27 H27 120(3) no . . .
C26 C27 H27 120(3) no . . .
N6 C28 H28A 110(4) no . . .
N6 C28 H28B 110(4) no . . .
C25 C28 H28A 110(4) no . . .
C25 C28 H28B 110(4) no . . .
H28A C28 H28B 108(4) no . . .
C29 C30 H30 121(4) no . . .
H30 C30 C31 121(4) no . . .
C30 C31 H31 119(4) no . . .
H31 C31 C32 119(3) no . . .
C31 C32 H32 120(3) no . . .
H32 C32 C33 120(3) no . . .
C32 C33 H33 122(3) no . . .
H33 C33 C34 122(3) no . . .
N5 C35 H35A 109(4) no . . .
N5 C35 H35B 109(4) no . . .
H35A C35 H35B 108(4) no . . .
H35A C35 C36 109(4) no . . .
H35B C35 C36 109(4) no . . .
C36 C37 H37 119(5) no . . .
H37 C37 C38 119(5) no . . .
C37 C38 H38 122(5) no . . .
H38 C38 C39 123(5) no . . .
C39 C40 H40 118(5) no . . .
H40 C40 C41 118(5) no . . .
C36 C41 H41 121(5) no . . .
C40 C41 H41 121(5) no . . .
N1 C42 H42A 110(4) no . . .
N1 C42 H42B 110(4) no . . .
C39 C42 H42A 110(4) no . . .
C39 C42 H42B 110(4) no . . .
H42A C42 H42B 108(4) no . . .
Pd4 N7 H7 109(3) no . . .
H7 N7 C43 109(3) no . . .
H7 N7 C84 109(3) no . . .
Pd4 N8 H8 105(3) no . . .
H8 N8 C48 105(4) no . . .
H8 N8 C49 105(3) no . . .
Pd5 N9 H9 106(3) no . . .
H9 N9 C56 105(5) no . . .
H9 N9 C57 106(5) no . . .
Pd5 N10 H10 106(4) no . . .
H10 N10 C62 106(5) no . . .
H10 N10 C63 106(5) no . . .
Pd6 N11 H11 109(3) no . . .
H11 N11 C70 109(4) no . . .
H11 N11 C71 109(4) no . . .
Pd6 N12 H12 105(3) no . . .
H12 N12 C76 105(3) no . . .
H12 N12 C77 105(3) no . . .
C43 C44 H44 122(5) no . . .
H44 C44 C45 122(5) no . . .
C44 C45 H45 114(5) no . . .
H45 C45 C46 114(5) no . . .
C45 C46 H46 125(5) no . . .
H46 C46 C47 125(5) no . . .
C46 C47 H47 119(5) no . . .
H47 C47 C48 119(5) no . . .
N8 C49 H49A 109(4) no . . .
N8 C49 H49B 109(4) no . . .
H49A C49 H49B 108(4) no . . .
H49A C49 C50 109(4) no . . .
H49B C49 C50 109(4) no . . .
C50 C51 H51 120(4) no . . .
H51 C51 C52 120(4) no . . .
C51 C52 H52 119(4) no . . .
H52 C52 C53 119(4) no . . .
C53 C54 H54 120(4) no . . .
H54 C54 C55 120(4) no . . .
C50 C55 H55 119(4) no . . .
C54 C55 H55 119(4) no . . .
N9 C56 H56A 109(5) no . . .
N9 C56 H56B 109(5) no . . .
C53 C56 H56A 109(5) no . . .
C53 C56 H56B 109(4) no . . .
H56A C56 H56B 108(5) no . . .
C57 C58 H58 120(5) no . . .
H58 C58 C59 120(5) no . . .
C58 C59 H59 120(5) no . . .
H59 C59 C60 120(6) no . . .
C59 C60 H60 120(5) no . . .
H60 C60 C61 120(5) no . . .
C60 C61 H61 120(5) no . . .
H61 C61 C62 120(5) no . . .
N10 C63 H63A 109(5) no . . .
N10 C63 H63B 109(5) no . . .
H63A C63 H63B 108(6) no . . .
H63A C63 C64 109(5) no . . .
H63B C63 C64 109(5) no . . .
C64 C65 H65 119(4) no . . .
H65 C65 C66 119(5) no . . .
C65 C66 H66 121(5) no . . .
H66 C66 C67 121(5) no . . .
C67 C68 H68 119(4) no . . .
H68 C68 C69 119(5) no . . .
C64 C69 H69 121(5) no . . .
C68 C69 H69 121(5) no . . .
N11 C70 H70A 108(4) no . . .
N11 C70 H70B 108(4) no . . .
C67 C70 H70A 108(4) no . . .
C67 C70 H70B 108(4) no . . .
H70A C70 H70B 107(5) no . . .
C71 C72 H72 120(4) no . . .
H72 C72 C73 119(4) no . . .
C72 C73 H73 121(4) no . . .
H73 C73 C74 121(4) no . . .
C73 C74 H74 120(4) no . . .
H74 C74 C75 120(4) no . . .
C74 C75 H75 119(4) no . . .
H75 C75 C76 119(4) no . . .
N12 C77 H77A 109(4) no . . .
N12 C77 H77B 109(4) no . . .
H77A C77 H77B 108(4) no . . .
H77A C77 C78 109(4) no . . .
H77B C77 C78 109(4) no . . .
C78 C79 H79 120(5) no . . .
H79 C79 C80 120(5) no . . .
C79 C80 H80 121(5) no . . .
H80 C80 C81 121(5) no . . .
C81 C82 H82 122(5) no . . .
H82 C82 C83 122(5) no . . .
C78 C83 H83 119(5) no . . .
C82 C83 H83 119(5) no . . .
N7 C84 H84A 109(4) no . . .
N7 C84 H84B 109(3) no . . .
C81 C84 H84A 109(4) no . . .
C81 C84 H84B 109(4) no . . .
H84A C84 H84B 108(4) no . . .
Cl1S C1S H1S 107.590 no . . .
Cl1S C1S H1T 107.586 no . . .
Cl1T C1S H1S 107.570 no . . .
Cl1T C1S H1T 107.540 no . . .
H1S C1S H1T 107.046 no . . .
Cl2S C2S H2S 107.564 no . . .
Cl2S C2S H2T 107.596 no . . .
Cl2T C2S H2S 107.599 no . . .
Cl2T C2S H2T 107.594 no . . .
H2S C2S H2T 107.040 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.295(14) yes . .
Pd1 Cl2 2.285(14) yes . .
Pd1 N1 2.00(4) yes . .
Pd1 N2 2.03(4) yes . .
Pd2 Cl3 2.316(10) yes . .
Pd2 Cl4 2.327(12) yes . .
Pd2 N3 2.06(3) yes . .
Pd2 N4 2.05(3) yes . .
Pd3 Cl5 2.276(14) yes . .
Pd3 Cl6 2.292(14) yes . .
Pd3 N5 2.03(3) yes . .
Pd3 N6 1.97(4) yes . .
N1 C1 1.45(6) yes . .
N1 C42 1.55(6) yes . .
N2 C6 1.44(7) yes . .
N2 C7 1.46(6) yes . .
N3 C14 1.48(5) yes . .
N3 C15 1.36(5) yes . .
N4 C20 1.45(6) yes . .
N4 C21 1.50(5) yes . .
N5 C34 1.56(5) yes . .
N5 C35 1.56(5) yes . .
N6 C28 1.54(6) yes . .
N6 C29 1.48(5) yes . .
C1 C2 1.42(8) yes . .
C1 C6 1.21(7) yes . .
C2 C3 1.38(7) yes . .
C3 C4 1.35(7) yes . .
C4 C5 1.39(7) yes . .
C5 C6 1.47(7) yes . .
C7 C8 1.53(6) yes . .
C8 C9 1.38(7) yes . .
C8 C13 1.35(6) yes . .
C9 C10 1.38(6) yes . .
C10 C11 1.38(6) yes . .
C11 C12 1.34(7) yes . .
C11 C14 1.56(6) yes . .
C12 C13 1.35(6) yes . .
C15 C16 1.41(7) yes . .
C15 C20 1.33(6) yes . .
C16 C17 1.39(6) yes . .
C17 C18 1.36(6) yes . .
C18 C19 1.42(7) yes . .
C19 C20 1.37(6) yes . .
C21 C22 1.49(5) yes . .
C22 C23 1.37(5) yes . .
C22 C27 1.41(5) yes . .
C23 C24 1.39(4) yes . .
C24 C25 1.39(5) yes . .
C25 C26 1.37(5) yes . .
C25 C28 1.54(5) yes . .
C26 C27 1.39(4) yes . .
C29 C30 1.40(5) yes . .
C29 C34 1.36(5) yes . .
C30 C31 1.36(5) yes . .
C31 C32 1.36(5) yes . .
C32 C33 1.40(5) yes . .
C33 C34 1.38(5) yes . .
C35 C36 1.42(7) yes . .
C36 C37 1.38(7) yes . .
C36 C41 1.41(7) yes . .
C37 C38 1.39(7) yes . .
C38 C39 1.35(7) yes . .
C39 C40 1.30(7) yes . .
C39 C42 1.67(7) yes . .
C40 C41 1.31(7) yes . .
Pd4 Cl7 2.291(13) yes . .
Pd4 Cl8 2.284(13) yes . .
Pd4 N7 2.09(4) yes . .
Pd4 N8 2.07(4) yes . .
Pd5 Cl9 2.28(2) yes . .
Pd5 Cl10 2.27(4) yes . .
Pd5 N9 1.97(5) yes . .
Pd5 N10 1.89(6) yes . .
Pd6 Cl11 2.30(2) yes . .
Pd6 Cl12 2.283(18) yes . .
Pd6 N11 2.06(4) yes . .
Pd6 N12 1.94(4) yes . .
N7 C43 1.44(6) yes . .
N7 C84 1.46(5) yes . .
N8 C48 1.44(6) yes . .
N8 C49 1.46(6) yes . .
N9 C56 1.46(7) yes . .
N9 C57 1.44(7) yes . .
N10 C62 1.45(7) yes . .
N10 C63 1.46(8) yes . .
N11 C70 1.46(6) yes . .
N11 C71 1.43(6) yes . .
N12 C76 1.44(5) yes . .
N12 C77 1.46(6) yes . .
C43 C44 1.42(7) yes . .
C43 C48 1.42(6) yes . .
C44 C45 1.30(7) yes . .
C45 C46 1.42(7) yes . .
C46 C47 1.39(7) yes . .
C47 C48 1.47(7) yes . .
C49 C50 1.55(5) yes . .
C50 C51 1.38(7) yes . .
C50 C55 1.40(6) yes . .
C51 C52 1.39(6) yes . .
C52 C53 1.38(7) yes . .
C53 C54 1.41(7) yes . .
C53 C56 1.56(6) yes . .
C54 C55 1.39(6) yes . .
C57 C58 1.39(7) yes . .
C57 C62 1.39(8) yes . .
C58 C59 1.38(8) yes . .
C59 C60 1.40(7) yes . .
C60 C61 1.39(7) yes . .
C61 C62 1.39(9) yes . .
C63 C64 1.55(7) yes . .
C64 C65 1.38(7) yes . .
C64 C69 1.39(7) yes . .
C65 C66 1.40(6) yes . .
C66 C67 1.41(6) yes . .
C67 C68 1.37(7) yes . .
C67 C70 1.55(6) yes . .
C68 C69 1.39(6) yes . .
C71 C72 1.37(6) yes . .
C71 C76 1.38(6) yes . .
C72 C73 1.42(6) yes . .
C73 C74 1.38(5) yes . .
C74 C75 1.37(6) yes . .
C75 C76 1.41(5) yes . .
C77 C78 1.56(6) yes . .
C78 C79 1.39(7) yes . .
C78 C83 1.41(7) yes . .
C79 C80 1.39(7) yes . .
C80 C81 1.33(7) yes . .
C81 C82 1.39(7) yes . .
C81 C84 1.55(6) yes . .
C82 C83 1.38(7) yes . .
C1S Cl1S 1.57(8) yes . .
C1S Cl1T 1.57(8) yes . .
C2S Cl2S 1.57(8) yes . .
C2S Cl2T 1.56(10) yes . .
N1 H1 1.00(4) no . .
N2 H2 1.00(3) no . .
N3 H3 1.00(3) no . .
N4 H4 1.00(3) no . .
N5 H5 1.00(4) no . .
N6 H6 1.00(3) no . .
C2 H2A 0.95(5) no . .
C3 H3A 0.95(5) no . .
C4 H4A 0.95(5) no . .
C5 H5A 0.95(5) no . .
C7 H7A 0.99(4) no . .
C7 H7B 0.99(5) no . .
C9 H9A 0.95(4) no . .
C10 H10A 0.95(4) no . .
C12 H12A 0.95(4) no . .
C13 H13 0.95(5) no . .
C14 H14A 0.99(5) no . .
C14 H14B 0.99(4) no . .
C16 H16 0.95(4) no . .
C17 H17 0.95(5) no . .
C18 H18 0.95(4) no . .
C19 H19 0.95(4) no . .
C21 H21A 0.99(4) no . .
C21 H21B 0.99(4) no . .
C23 H23 0.95(3) no . .
C24 H24 0.95(3) no . .
C26 H26 0.95(3) no . .
C27 H27 0.95(3) no . .
C28 H28A 0.99(5) no . .
C28 H28B 0.99(5) no . .
C30 H30 0.95(3) no . .
C31 H31 0.95(3) no . .
C32 H32 0.95(3) no . .
C33 H33 0.95(3) no . .
C35 H35A 0.99(4) no . .
C35 H35B 0.99(5) no . .
C37 H37 0.95(5) no . .
C38 H38 0.95(5) no . .
C40 H40 0.95(5) no . .
C41 H41 0.95(5) no . .
C42 H42A 0.99(5) no . .
C42 H42B 0.99(5) no . .
N7 H7 1.00(4) no . .
N8 H8 1.00(4) no . .
N9 H9 1.00(5) no . .
N10 H10 1.00(5) no . .
N11 H11 1.00(4) no . .
N12 H12 1.00(4) no . .
C44 H44 0.95(5) no . .
C45 H45 0.95(5) no . .
C46 H46 0.95(6) no . .
C47 H47 0.95(5) no . .
C49 H49A 0.99(5) no . .
C49 H49B 0.99(6) no . .
C51 H51 0.95(4) no . .
C52 H52 0.95(4) no . .
C54 H54 0.95(4) no . .
C55 H55 0.95(4) no . .
C56 H56A 0.99(7) no . .
C56 H56B 0.99(6) no . .
C58 H58 0.95(5) no . .
C59 H59 0.95(5) no . .
C60 H60 0.95(5) no . .
C61 H61 0.95(5) no . .
C63 H63A 0.99(5) no . .
C63 H63B 0.99(6) no . .
C65 H65 0.95(4) no . .
C66 H66 0.95(5) no . .
C68 H68 0.95(4) no . .
C69 H69 0.95(5) no . .
C70 H70A 0.99(6) no . .
C70 H70B 0.99(5) no . .
C72 H72 0.95(4) no . .
C73 H73 0.95(4) no . .
C74 H74 0.95(4) no . .
C75 H75 0.95(4) no . .
C77 H77A 0.99(4) no . .
C77 H77B 0.99(5) no . .
C79 H79 0.95(5) no . .
C80 H80 0.95(5) no . .
C82 H82 0.95(5) no . .
C83 H83 0.95(5) no . .
C84 H84A 0.99(5) no . .
C84 H84B 0.99(4) no . .
C1S H1S 0.990 no . .
C1S H1T 0.990 no . .
C2S H2S 0.990 no . .
C2S H2T 0.990 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C39 3.28(5) no . .
Pd1 C40 3.33(4) no . .
Pd2 C11 3.32(5) no . .
Pd2 C12 3.39(5) no . .
Pd3 C25 3.33(3) no . .
Pd3 C26 3.59(3) no . .
Cl1 C42 3.48(5) no . .
Cl2 C7 3.32(5) no . .
Cl3 C14 3.56(5) no . .
Cl4 C21 3.51(4) no . .
Cl5 C35 3.45(5) no . .
Cl6 C28 3.38(5) no . .
N1 C38 3.36(6) no . .
N1 C40 3.38(6) no . .
N2 C9 3.40(6) no . .
N2 C13 3.27(6) no . .
N3 C10 3.25(6) no . .
N3 C12 3.35(6) no . .
N4 C23 3.38(4) no . .
N4 C27 3.28(4) no . .
N5 C37 3.50(6) no . .
N5 C41 3.25(6) no . .
N6 C24 3.23(5) no . .
N6 C26 3.40(5) no . .
C1 C4 2.86(7) no . .
C1 C7 3.36(7) no . .
C1 C38 3.46(7) no . .
C1 C39 3.29(7) no . .
C2 C5 2.68(7) no . .
C2 C42 3.10(7) no . .
C3 C6 2.68(8) no . .
C5 C7 3.24(7) no . .
C5 C8 3.13(7) no . .
C5 C9 3.19(7) no . .
C6 C8 3.15(7) no . .
C6 C9 3.55(7) no . .
C6 C42 3.50(7) no . .
C8 C11 2.76(7) no . .
C9 C12 2.72(6) no . .
C10 C13 2.69(7) no . .
C10 C15 3.24(6) no . .
C10 C21 3.59(6) no . .
C11 C15 3.09(6) no . .
C14 C16 3.05(6) no . .
C14 C20 3.50(6) no . .
C15 C18 2.79(6) no . .
C15 C21 3.32(6) no . .
C16 C19 2.75(6) no . .
C17 C20 2.74(7) no . .
C19 C21 3.15(6) no . .
C19 C22 3.16(6) no . .
C19 C23 3.11(5) no . .
C20 C22 3.14(6) no . .
C20 C23 3.45(5) no . .
C22 C25 2.78(4) no . .
C23 C26 2.77(5) no . .
C24 C27 2.78(5) no . .
C24 C29 3.19(5) no . .
C24 C35 3.55(6) no . .
C25 C29 3.11(5) no . .
C28 C30 3.08(6) no . .
C28 C34 3.57(6) no . .
C29 C32 2.77(5) no . .
C29 C35 3.49(5) no . .
C30 C33 2.79(5) no . .
C31 C34 2.70(5) no . .
C33 C35 3.26(5) no . .
C33 C36 3.34(6) no . .
C33 C37 3.39(5) no . .
C34 C36 3.26(6) no . .
C36 C39 2.69(7) no . .
C37 C40 2.68(7) no . .
C38 C41 2.77(7) no . .
Pd4 C50 3.28(4) no . .
Pd4 C51 3.27(4) no . .
Pd5 C64 3.19(5) no . .
Pd5 C65 3.24(5) no . .
Pd6 C67 3.48(5) no . .
Pd6 C78 3.48(5) no . .
Cl7 C84 3.43(5) no . .
Cl8 C49 3.51(6) no . .
Cl9 C63 3.39(7) no . .
Cl9 C65 3.55(5) no . .
Cl10 C56 3.42(6) no . .
Cl11 C77 3.50(5) no . .
Cl12 C67 3.30(5) no . .
Cl12 C68 3.43(5) no . .
N7 C80 3.14(6) no . .
N7 C82 3.41(6) no . .
N8 C51 3.29(6) no . .
N8 C55 3.36(6) no . .
N9 C52 3.31(6) no . .
N9 C54 3.37(6) no . .
N10 C56 3.56(7) no . .
N10 C65 3.28(7) no . .
N10 C69 3.40(7) no . .
N11 C66 3.28(6) no . .
N11 C68 3.48(6) no . .
N12 C79 3.35(6) no . .
N12 C83 3.40(6) no . .
C43 C46 2.88(7) no . .
C43 C49 3.55(6) no . .
C43 C81 3.01(6) no . .
C43 C82 3.38(7) no . .
C44 C47 2.80(7) no . .
C44 C81 3.07(7) no . .
C44 C82 3.13(6) no . .
C44 C84 3.19(6) no . .
C45 C48 2.70(7) no . .
C47 C49 3.17(7) no . .
C48 C50 3.19(6) no . .
C48 C55 3.51(7) no . .
C48 C84 3.36(6) no . .
C50 C53 2.81(5) no . .
C51 C54 2.78(6) no . .
C52 C55 2.75(6) no . .
C53 C57 2.90(7) no . .
C53 C58 3.01(7) no . .
C54 C57 3.21(7) no . .
C54 C58 3.02(6) no . .
C56 C58 3.26(8) no . .
C56 C62 3.34(9) no . .
C56 C64 3.56(8) no . .
C56 C69 3.50(8) no . .
C57 C60 2.76(7) no . .
C57 C63 3.45(8) no . .
C58 C61 2.78(7) no . .
C59 C62 2.81(6) no . .
C61 C63 3.06(8) no . .
C62 C64 3.15(6) no . .
C62 C69 3.46(6) no . .
C64 C67 2.78(6) no . .
C65 C68 2.76(6) no . .
C66 C69 2.81(7) no . .
C70 C72 3.02(6) no . .
C70 C76 3.36(6) no . .
C71 C74 2.78(5) no . .
C71 C77 3.40(6) no . .
C71 C78 3.51(6) no . .
C72 C75 2.74(5) no . .
C73 C76 2.81(5) no . .
C75 C77 3.05(6) no . .
C75 C79 3.51(6) no . .
C76 C78 2.94(6) no . .
C76 C79 3.20(6) no . .
C78 C81 2.74(6) no . .
C79 C82 2.78(7) no . .
C80 C83 2.76(8) no . .
Pd1 O1 3.47(4) no . 3_767
Pd2 Pd2 3.402(5) no . 3_667
Pd2 Cl4 3.348(13) no . 3_667
Pd3 O2 3.52(4) no . 1_554
Cl1 N5 3.32(4) no . 3_766
Cl1 C33 3.54(4) no . 3_766
Cl1 C34 3.48(4) no . 3_766
Cl1 O1 3.38(4) no . 3_767
Cl2 N2 3.26(4) no . 3_767
Cl2 C5 3.58(5) no . 3_767
Cl2 C6 3.48(5) no . 3_767
Cl2 C1S 3.52(7) no . 3_766
Cl3 N4 3.21(4) no . 3_667
Cl3 N6 3.17(4) no . 1_556
Cl3 C28 3.48(4) no . 1_556
Cl3 O2 3.40(4) no . .
Cl4 Pd2 3.348(13) no . 3_667
Cl4 N3 3.43(4) no . 3_667
Cl4 C15 3.47(5) no . 3_667
Cl4 C20 3.44(5) no . 3_667
Cl4 N7 3.26(4) no . .
Cl4 O2 3.33(4) no . .
Cl5 O6 3.39(4) no . 3_766
Cl6 C19 3.59(4) no . 3_666
Cl6 C75 3.52(4) no . 1_554
Cl6 O2 3.31(4) no . 1_554
N1 O1 2.77(5) no . 3_767
N2 Cl2 3.26(4) no . 3_767
N3 Cl4 3.43(4) no . 3_667
N3 Cl7 3.26(3) no . 3_667
N4 Cl3 3.21(4) no . 3_667
N5 Cl1 3.32(4) no . 3_766
N6 Cl3 3.17(4) no . 1_554
C1 O1 3.46(6) no . 3_767
C5 Cl2 3.58(5) no . 3_767
C6 Cl2 3.48(5) no . 3_767
C14 Cl7 3.38(4) no . 3_667
C15 Cl4 3.47(5) no . 3_667
C17 C80 3.59(7) no . 3_667
C18 C74 3.59(6) no . 3_667
C19 Cl6 3.59(4) no . 3_666
C20 Cl4 3.44(5) no . 3_667
C26 C28 3.42(5) no . 3_666
C27 Pd4 3.59(3) no . .
C27 N8 3.47(5) no . .
C28 Cl3 3.48(4) no . 1_554
C28 C26 3.42(5) no . 3_666
C32 Cl1T 3.55(5) no . .
C33 Cl1 3.54(4) no . 3_766
C33 C1S 3.60(10) no . .
C34 Cl1 3.48(4) no . 3_766
Pd4 C27 3.59(3) no . .
Cl7 N3 3.26(3) no . 3_667
Cl7 C14 3.38(4) no . 3_667
Cl9 N11 3.10(4) no . 4_564
Cl9 C71 3.36(4) no . 4_564
Cl9 C72 3.29(4) no . 4_564
Cl9 O3 3.28(9) no . 4_565
Cl12 N10 3.21(5) no . 4_565
N7 Cl4 3.26(4) no . .
N8 C27 3.47(5) no . .
N9 O3 2.90(10) no . .
N10 Cl12 3.21(5) no . 4_564
N11 Cl9 3.10(4) no . 4_565
C44 O1 3.58(6) no . .
C46 Cl2S 3.50(6) no . .
C49 C75 3.46(6) no . 1_554
C57 O3 3.45(10) no . .
C58 O3 3.52(10) no . .
C59 O5 3.39(8) no . .
C71 Cl9 3.36(4) no . 4_565
C72 Cl9 3.29(4) no . 4_565
C74 C18 3.59(6) no . 3_667
C75 Cl6 3.52(4) no . 1_556
C75 C49 3.46(6) no . 1_556
C78 O1 3.41(6) no . .
C79 O2 3.13(6) no . .
C80 C17 3.59(7) no . 3_667
C83 O1 3.59(6) no . .
C1S Cl2 3.52(7) no . 3_766
C1S C33 3.60(10) no . .
Cl1T C32 3.55(5) no . .
C2S O5 3.38(10) no . .
Cl2S C46 3.50(6) no . .
O1 Pd1 3.47(4) no . 3_767
O1 Cl1 3.38(4) no . 3_767
O1 N1 2.77(5) no . 3_767
O1 C1 3.46(6) no . 3_767
O1 C44 3.58(6) no . .
O1 C78 3.41(6) no . .
O1 C83 3.59(6) no . .
O1 O2 2.56(5) no . .
O2 Pd3 3.52(4) no . 1_556
O2 Cl3 3.40(4) no . .
O2 Cl4 3.33(4) no . .
O2 Cl6 3.31(4) no . 1_556
O2 C79 3.13(6) no . .
O2 O1 2.56(5) no . .
O3 Cl9 3.28(9) no . 4_564
O3 N9 2.90(10) no . .
O3 C57 3.45(10) no . .
O3 C58 3.52(10) no . .
O5 C59 3.39(8) no . .
O5 C2S 3.38(10) no . .
O5 O6 2.75(8) no . 3_766
O6 Cl5 3.39(4) no . 3_766
O6 O5 2.75(8) no . 3_766
Pd1 H7A 3.046(4) no . .
Pd1 H7B 2.955(4) no . .
Pd1 H40 3.131(4) no . .
Pd1 H42B 3.290(4) no . .
Pd2 H12A 3.161(4) no . .
Pd2 H14B 3.172(3) no . .
Pd2 H21A 2.958(3) no . .
Pd2 H21B 3.133(3) no . .
Pd3 H26 3.550(4) no . .
Pd3 H28B 3.227(4) no . .
Pd3 H35A 2.917(4) no . .
Pd3 H35B 3.211(4) no . .
Cl1 H1 3.057(13) no . .
Cl1 H40 2.944(13) no . .
Cl1 H42B 3.049(13) no . .
Cl2 H2 2.943(13) no . .
Cl2 H7B 2.676(14) no . .
Cl3 H3 2.992(11) no . .
Cl3 H12A 3.435(12) no . .
Cl3 H14B 3.051(12) no . .
Cl4 H4 3.083(11) no . .
Cl4 H21A 2.880(11) no . .
Cl5 H5 2.905(13) no . .
Cl5 H35A 2.878(13) no . .
Cl6 H6 3.004(14) no . .
Cl6 H26 3.151(13) no . .
Cl6 H28B 2.875(14) no . .
N1 H2 3.41(4) no . .
N1 H2A 2.64(4) no . .
N1 H7A 3.55(4) no . .
N1 H38 3.42(4) no . .
N1 H40 3.38(4) no . .
H1 N2 3.39(4) no . .
H1 C2 2.65(5) no . .
H1 H2A 2.60933(15) no . .
H1 C6 2.91(5) no . .
H1 C39 3.47(5) no . .
H1 H42A 2.45391(12) no . .
H1 H42B 2.27598(15) no . .
N2 H5A 2.65(4) no . .
N2 H9A 3.47(4) no . .
N2 H13 3.25(4) no . .
H2 C1 2.95(5) no . .
H2 C5 2.63(5) no . .
H2 H5A 2.53148(13) no . .
H2 H7A 2.78912(16) no . .
H2 H7B 2.25208(9) no . .
H2 C8 2.67(5) no . .
H2 C13 3.00(5) no . .
H2 H13 2.78343(15) no . .
N3 H4 3.49(3) no . .
N3 H10A 3.21(3) no . .
N3 H12A 3.41(3) no . .
N3 H16 2.59(3) no . .
N3 H21B 3.42(3) no . .
H3 N4 3.42(3) no . .
H3 C11 3.36(5) no . .
H3 H14A 2.33290(12) no . .
H3 H14B 2.22941(13) no . .
H3 C16 2.55(4) no . .
H3 H16 2.53341(13) no . .
H3 C20 2.93(4) no . .
N4 H19 2.59(3) no . .
N4 H23 3.47(3) no . .
N4 H27 3.30(3) no . .
H4 C15 3.09(5) no . .
H4 C19 2.55(5) no . .
H4 H19 2.43306(11) no . .
H4 H21A 2.37508(14) no . .
H4 H21B 2.83253(17) no . .
H4 C22 2.67(3) no . .
H4 C27 2.99(3) no . .
H4 H27 2.87470(12) no . .
N5 H6 3.39(4) no . .
N5 H33 2.71(3) no . .
N5 H41 3.22(3) no . .
H5 N6 3.48(4) no . .
H5 C29 3.20(4) no . .
H5 C33 2.73(3) no . .
H5 H33 2.62915(16) no . .
H5 H35A 2.50823(15) no . .
H5 H35B 2.88779(15) no . .
H5 C36 2.64(5) no . .
H5 C41 2.96(5) no . .
H5 H41 2.80375(14) no . .
N6 H24 3.21(3) no . .
N6 H26 3.49(3) no . .
N6 H30 2.76(3) no . .
N6 H35B 3.52(3) no . .
H6 C25 3.33(3) no . .
H6 H28A 2.38015(10) no . .
H6 H28B 2.27967(11) no . .
H6 C30 2.72(4) no . .
H6 H30 2.75285(17) no . .
H6 C34 2.98(3) no . .
C1 H3A 3.26(6) no . .
C1 H5A 3.17(5) no . .
C1 H7A 3.33(5) no . .
C1 H38 3.25(5) no . .
C1 H42A 2.65(5) no . .
C1 H42B 3.34(5) no . .
C2 H4A 3.29(5) no . .
C2 H38 3.43(5) no . .
C2 H42A 2.73(5) no . .
H2A H3A 2.30230(9) no . .
H2A C4 3.26(5) no . .
H2A C6 3.12(5) no . .
H2A H38 3.55919(16) no . .
H2A C42 2.93(5) no . .
H2A H42A 2.35724(12) no . .
H2A H42B 3.57753(16) no . .
C3 H5A 3.14(5) no . .
H3A H4A 2.32509(11) no . .
H3A C5 3.14(5) no . .
H4A H5A 2.38052(15) no . .
H4A C6 3.38(5) no . .
C5 H9A 3.20(5) no . .
H5A C7 3.15(5) no . .
H5A C8 2.67(5) no . .
H5A C9 2.83(4) no . .
H5A H9A 3.11149(16) no . .
H5A C10 3.39(4) no . .
H5A C12 3.58(5) no . .
H5A C13 3.07(5) no . .
H5A H13 3.49071(19) no . .
C6 H7A 2.81(5) no . .
C6 H7B 3.34(5) no . .
C6 H9A 3.41(5) no . .
C7 H9A 2.72(5) no . .
C7 H13 2.62(4) no . .
H7A C9 2.65(5) no . .
H7A H9A 2.50043(11) no . .
H7A C13 3.26(4) no . .
H7A H13 3.4996(2) no . .
H7A C36 3.11(4) no . .
H7A C37 2.79(4) no . .
H7A H37 3.11864(15) no . .
H7A C38 2.87(5) no . .
H7A H38 3.35483(15) no . .
H7A C39 3.01(5) no . .
H7A C40 3.23(5) no . .
H7A C41 3.31(5) no . .
H7B C9 3.28(5) no . .
H7B H9A 3.55836(18) no . .
H7B C13 2.62(4) no . .
H7B H13 2.43901(14) no . .
C8 H10A 3.25(5) no . .
C8 H12A 3.21(4) no . .
C8 H21B 3.12(5) no . .
C9 H13 3.19(5) no . .
C9 H21B 2.82(5) no . .
C9 H23 3.55(4) no . .
H9A H10A 2.33199(11) no . .
H9A C11 3.24(4) no . .
H9A C13 3.20(4) no . .
H9A H21B 3.29743(15) no . .
H9A H23 3.35895(17) no . .
H9A C37 3.43(5) no . .
H9A H37 3.0431(2) no . .
H9A H38 3.57072(17) no . .
C10 H12A 3.20(4) no . .
C10 H14A 2.65(4) no . .
C10 H14B 3.30(4) no . .
C10 H21B 2.65(4) no . .
H10A C12 3.19(5) no . .
H10A C14 2.65(4) no . .
H10A H14A 2.48936(14) no . .
H10A H14B 3.5481(2) no . .
H10A C15 2.90(5) no . .
H10A C16 3.12(5) no . .
H10A H16 3.27838(17) no . .
H10A C20 3.49(5) no . .
H10A H21B 2.99039(16) no . .
H10A H23 3.41900(18) no . .
C11 H13 3.18(5) no . .
C11 H21B 2.91(4) no . .
C12 H14A 3.27(5) no . .
C12 H14B 2.66(5) no . .
C12 H21B 3.14(4) no . .
H12A H13 2.27385(11) no . .
H12A C14 2.69(4) no . .
H12A H14A 3.53701(18) no . .
H12A H14B 2.48998(11) no . .
C13 H21B 3.25(4) no . .
C14 H16 2.89(4) no . .
H14A C15 2.58(4) no . .
H14A C16 2.72(4) no . .
H14A H16 2.32018(10) no . .
H14B C15 3.22(4) no . .
H14B H16 3.58805(14) no . .
C15 H17 3.30(5) no . .
C15 H19 3.24(4) no . .
C15 H21B 3.14(5) no . .
C16 H18 3.24(4) no . .
H16 H17 2.34164(12) no . .
H16 C18 3.23(4) no . .
H16 C20 3.19(5) no . .
C17 H19 3.27(5) no . .
H17 H18 2.31538(10) no . .
H17 C19 3.27(5) no . .
H18 H19 2.38113(14) no . .
H18 C20 3.25(5) no . .
C19 H21B 3.42(4) no . .
C19 H23 3.06(4) no . .
H19 C21 3.12(4) no . .
H19 H21B 3.58853(19) no . .
H19 C22 2.78(3) no . .
H19 C23 2.80(3) no . .
H19 H23 3.03229(19) no . .
H19 C24 3.33(3) no . .
H19 C27 3.31(3) no . .
C20 H21A 3.30(5) no . .
C20 H21B 2.65(5) no . .
C20 H23 3.28(4) no . .
C21 H23 2.67(4) no . .
C21 H27 2.64(4) no . .
H21A C23 3.23(3) no . .
H21A H23 3.49829(17) no . .
H21A C27 2.58(3) no . .
H21A H27 2.42561(12) no . .
H21B C23 2.59(3) no . .
H21B H23 2.42179(13) no . .
H21B C27 3.26(3) no . .
H21B H27 3.52403(14) no . .
C22 H24 3.25(3) no . .
C22 H26 3.28(3) no . .
C22 H35B 3.30(3) no . .
C23 H27 3.27(3) no . .
C23 H35B 2.75(3) no . .
H23 H24 2.33846(16) no . .
H23 C25 3.26(3) no . .
H23 C27 3.27(3) no . .
H23 H35B 3.04407(12) no . .
H23 H37 3.30598(19) no . .
C24 H26 3.25(3) no . .
C24 H28A 2.78(3) no . .
C24 H28B 3.36(3) no . .
C24 H35B 2.63(3) no . .
H24 C26 3.25(3) no . .
H24 C28 2.76(4) no . .
H24 H28A 2.68634(12) no . .
H24 C29 2.78(3) no . .
H24 C30 3.03(3) no . .
H24 H30 3.2813(2) no . .
H24 C34 3.25(3) no . .
H24 H35B 2.85846(13) no . .
C25 H27 3.26(3) no . .
C25 H35B 3.11(3) no . .
C26 H28A 3.20(3) no . .
C26 H28B 2.53(3) no . .
C26 H35B 3.60(3) no . .
H26 H27 2.34085(16) no . .
H26 C28 2.59(4) no . .
H26 H28A 3.38595(16) no . .
H26 H28B 2.27894(13) no . .
C28 H30 2.93(4) no . .
H28A C29 2.58(4) no . .
H28A C30 2.70(3) no . .
H28A H30 2.29617(9) no . .
H28B C29 3.31(4) no . .
C29 H31 3.23(3) no . .
C29 H33 3.27(4) no . .
C29 H35B 3.28(3) no . .
C30 H32 3.24(3) no . .
H30 H31 2.30554(11) no . .
H30 C32 3.25(4) no . .
H30 C34 3.24(4) no . .
C31 H33 3.26(4) no . .
H31 H32 2.29818(14) no . .
H31 C33 3.24(3) no . .
H32 H33 2.37230(11) no . .
H32 C34 3.24(3) no . .
C33 H35B 3.37(3) no . .
C33 H37 3.31(3) no . .
H33 C35 3.21(4) no . .
H33 H35B 3.51204(15) no . .
H33 C36 2.92(5) no . .
H33 C37 2.95(4) no . .
H33 H37 3.0994(2) no . .
H33 C38 3.56(4) no . .
C34 H35A 3.41(3) no . .
C34 H35B 2.67(3) no . .
C34 H37 3.58(3) no . .
C35 H37 2.67(4) no . .
C35 H41 2.60(5) no . .
H35A C37 3.17(5) no . .
H35A H37 3.4416(2) no . .
H35A C41 2.52(5) no . .
H35A H41 2.40829(16) no . .
H35B C37 2.54(5) no . .
H35B H37 2.37964(11) no . .
H35B C41 3.21(5) no . .
H35B H41 3.50731(19) no . .
C36 H38 3.28(5) no . .
C36 H40 3.19(5) no . .
C37 H41 3.26(5) no . .
H37 H38 2.36877(12) no . .
H37 C39 3.18(5) no . .
H37 C41 3.25(5) no . .
C38 H40 3.18(5) no . .
C38 H42A 2.65(5) no . .
C38 H42B 3.31(5) no . .
H38 C40 3.20(5) no . .
H38 C42 2.66(5) no . .
H38 H42A 2.42139(16) no . .
H38 H42B 3.51550(19) no . .
C39 H41 3.15(5) no . .
C40 H42A 3.33(5) no . .
C40 H42B 2.74(5) no . .
H40 H41 2.25036(11) no . .
H40 C42 2.68(5) no . .
H40 H42A 3.5434(2) no . .
H40 H42B 2.52395(12) no . .
Pd4 H49A 3.252(4) no . .
Pd4 H51 3.045(4) no . .
Pd4 H84A 2.944(4) no . .
Pd4 H84B 3.036(4) no . .
Pd5 H56A 3.022(6) no . .
Pd5 H56B 2.982(6) no . .
Pd5 H63A 3.136(8) no . .
Pd5 H65 3.039(7) no . .
Pd6 H68 3.499(5) no . .
Pd6 H70B 3.018(5) no . .
Pd6 H77B 3.103(5) no . .
Pd6 H83 3.464(5) no . .
Cl7 H7 3.028(13) no . .
Cl7 H84A 2.820(13) no . .
Cl8 H8 3.023(14) no . .
Cl8 H49A 3.052(14) no . .
Cl8 H51 2.980(14) no . .
Cl9 H10 2.93(3) no . .
Cl9 H63A 2.94(3) no . .
Cl9 H65 2.79(2) no . .
Cl10 H9 2.88(4) no . .
Cl10 H56A 2.87(3) no . .
Cl11 H12 2.924(19) no . .
Cl11 H77B 2.964(19) no . .
Cl12 H11 2.98(2) no . .
N7 H8 3.49(3) no . .
N7 H44 2.74(4) no . .
N7 H80 3.11(4) no . .
N7 H82 3.52(4) no . .
H7 N8 3.57(4) no . .
H7 C44 2.68(5) no . .
H7 H44 2.65325(15) no . .
H7 C48 3.15(5) no . .
H7 C80 2.86(5) no . .
H7 H80 2.64103(14) no . .
H7 C81 2.67(5) no . .
H7 H84A 2.34472(15) no . .
H7 H84B 2.82920(14) no . .
N8 H47 2.73(4) no . .
N8 H51 3.32(4) no . .
N8 H55 3.42(4) no . .
N8 H84B 3.35(4) no . .
H8 C43 3.10(5) no . .
H8 C47 2.71(5) no . .
H8 H47 2.65285(17) no . .
H8 H49A 2.17155(11) no . .
H8 H49B 2.34858(10) no . .
H8 C50 3.32(3) no . .
N9 H10 3.33(5) no . .
N9 H52 3.32(5) no . .
N9 H54 3.43(5) no . .
N9 H58 2.74(5) no . .
H9 N10 3.35(5) no . .
H9 C52 3.08(4) no . .
H9 H52 2.90144(15) no . .
H9 C53 2.69(4) no . .
H9 H56A 2.22714(11) no . .
H9 H56B 2.79485(15) no . .
H9 C58 2.64(5) no . .
H9 H58 2.58268(10) no . .
H9 C62 3.06(7) no . .
N10 H56B 3.37(5) no . .
N10 H61 2.71(6) no . .
N10 H65 3.27(5) no . .
N10 H69 3.48(5) no . .
H10 C57 3.02(5) no . .
H10 C61 2.64(5) no . .
H10 H61 2.63827(13) no . .
H10 H63A 2.16440(14) no . .
H10 H63B 2.35474(10) no . .
H10 C64 3.34(5) no . .
N11 H12 3.43(4) no . .
N11 H66 3.23(4) no . .
N11 H68 3.56(4) no . .
N11 H72 2.59(4) no . .
H11 N12 3.48(4) no . .
H11 C66 3.00(5) no . .
H11 H66 2.75799(13) no . .
H11 C67 2.71(4) no . .
H11 H70A 2.33950(11) no . .
H11 H70B 2.81777(13) no . .
H11 C72 2.60(4) no . .
H11 H72 2.50482(14) no . .
H11 C76 3.12(4) no . .
N12 H70B 3.33(4) no . .
N12 H75 2.74(4) no . .
N12 H79 3.42(4) no . .
N12 H83 3.47(4) no . .
H12 C71 3.03(4) no . .
H12 C75 2.69(4) no . .
H12 H75 2.65914(13) no . .
H12 H77A 2.22028(11) no . .
H12 H77B 2.26092(10) no . .
H12 C78 3.32(4) no . .
C43 H45 3.14(4) no . .
C43 H47 3.32(5) no . .
C43 H82 3.30(5) no . .
C43 H84A 3.25(4) no . .
C43 H84B 2.59(5) no . .
C44 H46 3.31(5) no . .
C44 H82 3.20(5) no . .
C44 H84B 3.46(5) no . .
H44 H45 2.20293(10) no . .
H44 C46 3.31(5) no . .
H44 C48 3.32(4) no . .
H44 C79 3.43(5) no . .
H44 C80 3.05(5) no . .
H44 H80 3.54426(16) no . .
H44 C81 2.67(5) no . .
H44 C82 2.81(5) no . .
H44 H82 3.14904(19) no . .
H44 C83 3.28(5) no . .
H44 C84 3.19(4) no . .
C45 H47 3.18(5) no . .
H45 H46 2.36599(14) no . .
H45 C47 3.14(5) no . .
H46 H47 2.38510(12) no . .
H46 C48 3.39(5) no . .
C47 H49B 2.78(5) no . .
C47 H55 3.54(5) no . .
H47 C49 3.06(5) no . .
H47 H49B 2.47943(11) no . .
C48 H49A 3.27(5) no . .
C48 H49B 2.58(5) no . .
C48 H55 3.27(5) no . .
C48 H84B 3.19(5) no . .
C49 H51 2.69(5) no . .
C49 H55 2.71(5) no . .
H49A C51 2.67(4) no . .
H49A H51 2.50572(10) no . .
H49A C55 3.31(4) no . .
H49A H55 3.55272(15) no . .
H49B C51 3.30(4) no . .
H49B H51 3.56619(18) no . .
H49B C55 2.66(4) no . .
H49B H55 2.47829(11) no . .
C50 H52 3.25(4) no . .
C50 H54 3.28(4) no . .
C50 H84B 2.79(4) no . .
C51 H55 3.25(5) no . .
C51 H58 3.52(4) no . .
C51 H84B 3.05(4) no . .
H51 H52 2.32062(12) no . .
H51 C53 3.27(4) no . .
H51 C55 3.25(4) no . .
C52 H54 3.26(4) no . .
C52 H56A 2.62(4) no . .
C52 H56B 3.28(4) no . .
C52 H58 3.05(4) no . .
C52 H84B 3.19(4) no . .
H52 C54 3.25(5) no . .
H52 C56 2.64(6) no . .
H52 H56A 2.41524(11) no . .
H52 H56B 3.50475(15) no . .
H52 H58 3.49482(17) no . .
C53 H55 3.27(5) no . .
C53 H58 2.69(4) no . .
C53 H84B 3.10(4) no . .
C54 H56A 3.35(5) no . .
C54 H56B 2.73(4) no . .
C54 H58 2.85(4) no . .
C54 H82 3.28(4) no . .
C54 H84B 2.84(4) no . .
H54 H55 2.32903(12) no . .
H54 C56 2.78(6) no . .
H54 H56B 2.59670(11) no . .
H54 C57 3.09(5) no . .
H54 C58 3.08(5) no . .
H54 H58 3.19395(17) no . .
H54 C68 3.46(5) no . .
H54 H68 3.2828(2) no . .
H54 C69 3.24(5) no . .
H54 H69 2.89459(12) no . .
H54 H82 3.09714(14) no . .
H54 H84B 3.34076(14) no . .
C55 H58 3.33(4) no . .
C55 H82 3.38(4) no . .
C55 H84B 2.67(4) no . .
H55 H82 3.2751(2) no . .
H55 H84B 3.09914(15) no . .
C56 H58 3.26(6) no . .
H56A C57 3.29(5) no . .
H56B C57 2.77(5) no . .
H56B C62 3.28(5) no . .
H56B C63 3.59(6) no . .
H56B C64 2.74(5) no . .
H56B C65 3.06(4) no . .
H56B C66 3.24(5) no . .
H56B C67 3.08(4) no . .
H56B C68 2.76(5) no . .
H56B H68 3.25424(14) no . .
H56B C69 2.58(5) no . .
H56B H69 2.98400(18) no . .
C57 H59 3.26(5) no . .
C57 H61 3.25(5) no . .
C58 H60 3.26(6) no . .
H58 H59 2.33993(13) no . .
H58 C60 3.26(5) no . .
H58 C62 3.28(5) no . .
C59 H61 3.28(5) no . .
H59 H60 2.35628(10) no . .
H59 C61 3.28(5) no . .
H60 H61 2.32737(11) no . .
H60 C62 3.27(6) no . .
C61 H63B 2.64(5) no . .
C61 H69 3.59(5) no . .
H61 C63 2.94(6) no . .
H61 H63A 3.53994(17) no . .
H61 H63B 2.31200(14) no . .
C62 H63A 3.19(4) no . .
C62 H63B 2.42(5) no . .
C62 H69 3.20(4) no . .
C63 H65 2.61(6) no . .
C63 H69 2.76(5) no . .
H63A C65 2.59(5) no . .
H63A H65 2.38054(11) no . .
H63A C69 3.31(5) no . .
H63A H69 3.5977(2) no . .
H63B C65 3.26(5) no . .
H63B H65 3.48318(18) no . .
H63B C69 2.69(5) no . .
H63B H69 2.54961(15) no . .
C64 H66 3.28(5) no . .
C64 H68 3.25(4) no . .
C65 H69 3.26(5) no . .
H65 H66 2.35497(10) no . .
H65 C67 3.27(4) no . .
H65 C69 3.26(5) no . .
C66 H68 3.27(5) no . .
C66 H70A 2.68(5) no . .
C66 H70B 3.33(5) no . .
H66 C68 3.27(5) no . .
H66 C70 2.70(5) no . .
H66 H70A 2.56026(16) no . .
C67 H69 3.26(5) no . .
C68 H70A 3.24(5) no . .
C68 H70B 2.61(5) no . .
H68 H69 2.34243(10) no . .
H68 C70 2.69(5) no . .
H68 H70A 3.47147(19) no . .
H68 H70B 2.41168(11) no . .
H68 C82 2.98(5) no . .
H68 H82 2.83348(15) no . .
H68 C83 2.98(5) no . .
H68 H83 2.83216(15) no . .
C70 H72 2.95(5) no . .
H70A C71 2.51(3) no . .
H70A C72 2.68(4) no . .
H70A H72 2.38825(14) no . .
H70B C71 2.59(3) no . .
H70B C72 3.38(4) no . .
H70B H72 3.49961(16) no . .
H70B C76 3.24(4) no . .
H70B C78 2.75(5) no . .
H70B C79 3.06(5) no . .
H70B C80 3.17(5) no . .
H70B C81 3.09(5) no . .
H70B C82 2.91(5) no . .
H70B H82 3.44970(15) no . .
H70B C83 2.72(5) no . .
H70B H83 3.17907(15) no . .
C71 H73 3.29(4) no . .
C71 H75 3.25(4) no . .
C72 H74 3.27(4) no . .
H72 H73 2.37904(9) no . .
H72 C74 3.26(4) no . .
H72 C76 3.24(4) no . .
C73 H75 3.24(4) no . .
H73 H74 2.33887(10) no . .
H73 C75 3.25(4) no . .
C74 H79 3.54(4) no . .
H74 H75 2.30094(14) no . .
H74 C76 3.27(4) no . .
C75 H77A 2.73(4) no . .
C75 H79 2.96(4) no . .
H75 C77 2.96(5) no . .
H75 H77A 2.37293(11) no . .
H75 H79 3.05508(19) no . .
C76 H77A 2.55(4) no . .
C76 H77B 3.23(4) no . .
C76 H79 3.03(4) no . .
C77 H79 2.70(5) no . .
C77 H83 2.74(4) no . .
H77A C79 2.65(5) no . .
H77A H79 2.45927(13) no . .
H77A C83 3.32(5) no . .
H77A H83 3.57697(19) no . .
H77B C79 3.30(5) no . .
H77B H79 3.5384(2) no . .
H77B C83 2.69(5) no . .
H77B H83 2.51731(16) no . .
C78 H80 3.28(5) no . .
C78 H82 3.30(4) no . .
C79 H83 3.25(5) no . .
H79 H80 2.35444(13) no . .
H79 C81 3.19(4) no . .
H79 C83 3.25(5) no . .
C80 H82 3.26(5) no . .
C80 H84A 2.62(5) no . .
C80 H84B 3.25(5) no . .
H80 C82 3.26(5) no . .
H80 C84 2.59(4) no . .
H80 H84A 2.46091(15) no . .
H80 H84B 3.50543(19) no . .
C81 H83 3.22(5) no . .
C82 H84A 3.23(5) no . .
C82 H84B 2.56(5) no . .
H82 H83 2.34257(13) no . .
H82 C84 2.67(5) no . .
H82 H84A 3.4664(2) no . .
H82 H84B 2.36790(13) no . .
Pd1 H2 3.543(4) no . 3_767
Pd2 H4 3.206(3) no . 3_667
Cl1 H5 2.535(13) no . 3_766
Cl1 H13 3.496(12) no . 3_767
Cl1 H33 3.384(13) no . 3_766
Cl1 H1S 3.0076 no . 3_766
Cl2 H2 2.361(12) no . 3_767
Cl2 H5A 3.352(13) no . 3_767
Cl2 H45 3.371(14) no . .
Cl2 H46 3.063(13) no . .
Cl2 H1S 3.2335 no . 3_766
Cl2 H1T 2.8733 no . 3_766
Cl3 H4 2.246(12) no . 3_667
Cl3 H6 2.240(11) no . 1_556
Cl3 H19 3.393(12) no . 3_667
Cl3 H28A 3.324(10) no . 1_556
Cl3 H28B 3.328(10) no . 1_556
Cl3 H30 3.294(11) no . 1_556
Cl4 H3 2.957(12) no . 3_667
Cl4 H4 3.503(11) no . 3_667
Cl4 H7 2.282(11) no . .
Cl4 H44 3.362(12) no . .
Cl4 H80 3.216(11) no . .
Cl5 H42B 2.739(13) no . 3_766
Cl5 H47 2.820(12) no . .
Cl5 H49B 2.977(13) no . .
Cl5 H75 3.438(13) no . 1_554
Cl5 H77A 3.097(13) no . 1_554
Cl6 H18 3.134(13) no . 3_666
Cl6 H19 3.094(13) no . 3_666
Cl6 H8 3.566(13) no . .
Cl6 H49A 3.306(13) no . .
Cl6 H74 3.444(14) no . 1_554
Cl6 H75 2.912(14) no . 1_554
Cl6 H79 3.254(13) no . 1_554
H1 H77B 3.08044(15) no . 3_767
H1 O1 1.83(4) no . 3_767
H2 Pd1 3.543(4) no . 3_767
H2 Cl2 2.361(12) no . 3_767
H2 H2 3.33091(14) no . 3_767
H3 Cl4 2.957(12) no . 3_667
H3 Cl7 2.390(12) no . 3_667
H3 H7 3.2193(2) no . 3_667
H4 Pd2 3.206(3) no . 3_667
H4 Cl3 2.246(12) no . 3_667
H4 Cl4 3.503(11) no . 3_667
H5 Cl1 2.535(13) no . 3_766
H5 H40 3.08660(19) no . 3_766
H5 H42B 3.04302(14) no . 3_766
H6 Cl3 2.240(11) no . 1_554
H6 O2 3.12(4) no . 1_554
C2 H77B 3.16(5) no . 3_767
C2 H83 3.51(5) no . 3_767
H2A Cl11 2.878(19) no . 3_767
H2A C77 3.29(5) no . 3_767
H2A H77B 2.30865(14) no . 3_767
H2A H83 3.12016(15) no . 3_767
H3A Cl11 3.22(2) no . 3_767
H3A Cl2T 3.22(6) no . 3_767
H4A O7 3.09(7) no . .
H4A H2S 3.2484 no . 3_767
H5A Cl2 3.352(13) no . 3_767
C7 H45 3.31(5) no . .
C7 H46 3.55(5) no . .
H7A H46 3.5378(2) no . .
H7B C45 2.99(5) no . .
H7B H45 2.41787(12) no . .
H7B C46 2.99(5) no . .
H7B H46 2.69909(13) no . .
C8 H45 3.59(5) no . .
H12A O2 3.18(4) no . .
C13 H45 3.24(5) no . .
H13 Cl1 3.496(12) no . 3_767
H13 C45 3.44(5) no . .
H13 H45 2.64394(13) no . .
H13 O1 3.16(4) no . .
C14 H30 3.55(4) no . 1_556
H14A H31 3.4933(2) no . 1_556
H14A Cl7 3.189(13) no . 3_667
H14A O7 3.27(6) no . .
H14B C30 2.82(3) no . 1_556
H14B H30 2.62446(17) no . 1_556
H14B C31 3.09(3) no . 1_556
H14B H31 3.08195(14) no . 1_556
H14B Cl7 3.104(13) no . 3_667
C15 H80 3.57(5) no . 3_667
C16 H80 2.90(4) no . 3_667
H16 Cl7 3.298(12) no . 3_667
H16 H80 3.05796(19) no . 3_667
H16 O4 3.56(5) no . 3_667
C17 H79 3.56(4) no . 3_667
C17 H80 2.83(4) no . 3_667
H17 C73 3.24(4) no . 3_667
H17 H73 3.18802(17) no . 3_667
H17 H80 3.00038(13) no . 3_667
C18 H74 3.44(4) no . 3_667
C18 H79 3.27(5) no . 3_667
C18 H80 3.35(4) no . 3_667
H18 Cl6 3.134(13) no . 3_666
H18 C73 3.14(4) no . 3_667
H18 H73 3.23370(19) no . 3_667
H18 C74 2.71(4) no . 3_667
H18 H74 2.49621(12) no . 3_667
H18 C75 3.40(4) no . 3_667
H18 H79 3.09821(17) no . 3_667
H19 Cl3 3.393(12) no . 3_667
H19 Cl6 3.094(13) no . 3_666
H19 H28B 3.07701(13) no . 3_666
H21A H7 3.27301(19) no . .
H21A C43 3.28(5) no . .
H21A C44 3.33(5) no . .
H24 O8 3.10(5) no . .
C25 H26 3.48(3) no . 3_666
C25 H28B 3.34(3) no . 3_666
C26 H28A 3.17(3) no . 3_666
C26 H28B 2.90(3) no . 3_666
C26 H8 2.89(3) no . .
H26 C25 3.48(3) no . 3_666
H26 C28 3.14(4) no . 3_666
H26 H28A 2.74783(16) no . 3_666
H26 H28B 2.89243(14) no . 3_666
H26 Cl8 2.926(14) no . .
H26 N8 3.51(4) no . .
H26 H8 2.65042(11) no . .
C27 H28A 3.48(3) no . 3_666
C27 H28B 3.29(3) no . 3_666
C27 H8 2.81(3) no . .
H27 H28A 3.33648(19) no . 3_666
H27 H28B 3.53546(17) no . 3_666
H27 Pd4 2.721(4) no . .
H27 Cl8 3.471(14) no . .
H27 N7 3.42(3) no . .
H27 H7 3.39644(16) no . .
H27 N8 2.94(4) no . .
H27 H8 2.51401(10) no . .
H27 C43 3.40(4) no . .
H27 C48 3.17(5) no . .
C28 H26 3.14(4) no . 3_666
H28A Cl3 3.324(10) no . 1_554
H28A C26 3.17(3) no . 3_666
H28A H26 2.74783(16) no . 3_666
H28A C27 3.48(3) no . 3_666
H28A H27 3.33648(19) no . 3_666
H28A Cl8 2.883(14) no . 3_666
H28B Cl3 3.328(10) no . 1_554
H28B H19 3.07701(13) no . 3_666
H28B C25 3.34(3) no . 3_666
H28B C26 2.90(3) no . 3_666
H28B H26 2.89243(14) no . 3_666
H28B C27 3.29(3) no . 3_666
H28B H27 3.53546(17) no . 3_666
H28B H28B 3.59437(18) no . 3_666
C30 H14B 2.82(3) no . 1_554
H30 Cl3 3.294(11) no . 1_554
H30 C14 3.55(4) no . 1_554
H30 H14B 2.62446(17) no . 1_554
H30 Cl7 2.838(13) no . 3_666
H30 Cl8 3.231(14) no . 3_666
C31 H14B 3.09(3) no . 1_554
H31 H14A 3.4933(2) no . 1_554
H31 H14B 3.08195(14) no . 1_554
H31 O7 3.32(7) no . 1_554
C32 H1S 3.2843 no . .
H32 C1S 3.41(9) no . .
H32 Cl1T 2.81(4) no . .
H32 O7 3.40(6) no . 1_554
H32 H1S 3.0796 no . .
C33 H1S 2.9573 no . .
H33 Cl1 3.384(13) no . 3_766
H33 C1S 2.98(9) no . .
H33 Cl1S 2.92(3) no . .
H33 Cl1T 3.48(4) no . .
H33 H1S 2.4708 no . .
C35 H47 3.34(4) no . .
H35A C46 3.46(5) no . .
H35A H46 3.46948(16) no . .
H35A C47 2.95(5) no . .
H35A H47 2.34668(13) no . .
C40 H40 3.42(4) no . 3_766
C40 H41 3.22(5) no . 3_766
H40 H5 3.08660(19) no . 3_766
H40 C40 3.42(4) no . 3_766
H40 H40 3.3460(2) no . 3_766
H40 C41 3.12(5) no . 3_766
H40 H41 2.79046(16) no . 3_766
H40 Cl1S 3.47(3) no . 3_766
C41 H40 3.12(5) no . 3_766
H41 C40 3.22(5) no . 3_766
H41 H40 2.79046(16) no . 3_766
H41 H42B 3.47254(18) no . 3_766
H41 H46 3.36992(18) no . .
H41 H47 3.41938(15) no . .
H41 Cl1S 3.09(3) no . 3_766
H42A H77B 3.14509(14) no . 3_767
H42A O6 3.39(5) no . .
H42B Cl5 2.739(13) no . 3_766
H42B H5 3.04302(14) no . 3_766
H42B H41 3.47254(18) no . 3_766
Pd4 H27 2.721(4) no . .
Pd5 H11 3.422(6) no . 4_564
Pd5 H66 3.202(6) no . 4_564
Cl7 H3 2.390(12) no . 3_667
Cl7 H14A 3.189(13) no . 3_667
Cl7 H14B 3.104(13) no . 3_667
Cl7 H16 3.298(12) no . 3_667
Cl7 H30 2.838(13) no . 3_666
Cl8 H26 2.926(14) no . .
Cl8 H27 3.471(14) no . .
Cl8 H28A 2.883(14) no . 3_666
Cl8 H30 3.231(14) no . 3_666
Cl8 H74 3.094(13) no . 1_554
Cl9 H11 2.22(2) no . 4_564
Cl9 H72 3.00(2) no . 4_564
Cl11 H2A 2.878(19) no . 3_767
Cl11 H3A 3.22(2) no . 3_767
Cl12 H10 2.261(18) no . 4_565
Cl12 H61 3.126(17) no . 4_565
Cl12 H63A 3.389(19) no . 4_565
Cl12 H63B 3.541(18) no . 4_565
N7 H27 3.42(3) no . .
H7 Cl4 2.282(11) no . .
H7 H3 3.2193(2) no . 3_667
H7 H21A 3.27301(19) no . .
H7 H27 3.39644(16) no . .
N8 H26 3.51(4) no . .
N8 H27 2.94(4) no . .
H8 Cl6 3.566(13) no . .
H8 C26 2.89(3) no . .
H8 H26 2.65042(11) no . .
H8 C27 2.81(3) no . .
H8 H27 2.51401(10) no . .
H9 H65 3.46503(15) no . 4_564
H9 O3 1.91(8) no . .
N10 H11 3.55(5) no . 4_564
H10 Cl12 2.261(18) no . 4_564
H10 H11 2.83998(14) no . 4_564
H10 C66 3.36(5) no . 4_564
H10 H66 3.27735(16) no . 4_564
H11 Pd5 3.422(6) no . 4_565
H11 Cl9 2.22(2) no . 4_565
H11 N10 3.55(5) no . 4_565
H11 H10 2.83998(14) no . 4_565
H12 O6 2.65(5) no . 3_767
C43 H21A 3.28(5) no . .
C43 H27 3.40(4) no . .
C44 H21A 3.33(5) no . .
H44 Cl4 3.362(12) no . .
H44 O1 2.88(4) no . .
H44 O2 3.25(4) no . .
C45 H7B 2.99(5) no . .
C45 H13 3.44(5) no . .
H45 Cl2 3.371(14) no . .
H45 C7 3.31(5) no . .
H45 H7B 2.41787(12) no . .
H45 C8 3.59(5) no . .
H45 C13 3.24(5) no . .
H45 H13 2.64394(13) no . .
H45 O1 3.07(4) no . .
C46 H7B 2.99(5) no . .
C46 H35A 3.46(5) no . .
C46 H1T 3.4890 no . 3_766
H46 Cl2 3.063(13) no . .
H46 C7 3.55(5) no . .
H46 H7A 3.5378(2) no . .
H46 H7B 2.69909(13) no . .
H46 H35A 3.46948(16) no . .
H46 H41 3.36992(18) no . .
H46 C1S 3.51(9) no . 3_766
H46 Cl1S 3.40(3) no . 3_766
H46 Cl2S 3.53(3) no . .
H46 H1T 2.7606 no . 3_766
C47 H35A 2.95(5) no . .
H47 Cl5 2.820(12) no . .
H47 C35 3.34(4) no . .
H47 H35A 2.34668(13) no . .
H47 H41 3.41938(15) no . .
C48 H27 3.17(5) no . .
C49 H74 3.44(5) no . 1_554
C49 H75 2.85(4) no . 1_554
H49A Cl6 3.306(13) no . .
H49A C74 2.89(4) no . 1_554
H49A H74 2.52251(11) no . 1_554
H49A C75 2.69(4) no . 1_554
H49A H75 2.10584(13) no . 1_554
H49B Cl5 2.977(13) no . .
H49B C75 3.54(4) no . 1_554
H49B H75 2.81035(16) no . 1_554
H49B O6 3.09(5) no . 3_766
C51 H74 3.43(4) no . 1_554
H51 C74 3.15(3) no . 1_554
H51 H74 2.72827(17) no . 1_554
H52 O3 3.18(8) no . .
C54 H2T 3.4998 no . .
H54 C2S 3.58(10) no . .
H54 H2T 2.8026 no . .
H55 Cl2S 3.34(4) no . .
H55 O5 3.28(6) no . .
H55 O6 3.47(5) no . 3_766
H55 H2T 3.0030 no . .
H56A O4 3.42(5) no . .
C57 H65 3.37(5) no . 4_564
C58 H65 3.37(5) no . 4_564
H58 O3 3.10(8) no . .
C59 H63A 3.17(4) no . 4_564
H59 H63A 3.16289(15) no . 4_564
H59 O5 3.08(6) no . .
C60 H63A 3.42(5) no . 4_564
H60 H63A 3.57539(16) no . 4_564
H61 Cl12 3.126(17) no . 4_564
H63A Cl12 3.389(19) no . 4_564
H63A C59 3.17(4) no . 4_565
H63A H59 3.16289(15) no . 4_565
H63A C60 3.42(5) no . 4_565
H63A H60 3.57539(16) no . 4_565
H63B Cl12 3.541(18) no . 4_564
H65 H9 3.46503(15) no . 4_565
H65 C57 3.37(5) no . 4_565
H65 C58 3.37(5) no . 4_565
H65 O3 3.17(8) no . 4_565
C66 H10 3.36(5) no . 4_565
H66 Pd5 3.202(6) no . 4_565
H66 H10 3.27735(16) no . 4_565
H68 Cl2T 3.03(7) no . .
H69 Cl2T 3.10(6) no . .
H69 H2T 3.4914 no . .
H70A O4 3.14(5) no . .
H72 Cl9 3.00(2) no . 4_565
C73 H17 3.24(4) no . 3_667
C73 H18 3.14(4) no . 3_667
H73 H17 3.18802(17) no . 3_667
H73 H18 3.23370(19) no . 3_667
H73 O8 3.49(6) no . 3_667
C74 H18 2.71(4) no . 3_667
C74 H49A 2.89(4) no . 1_556
C74 H51 3.15(3) no . 1_556
H74 Cl6 3.444(14) no . 1_556
H74 C18 3.44(4) no . 3_667
H74 H18 2.49621(12) no . 3_667
H74 Cl8 3.094(13) no . 1_556
H74 C49 3.44(5) no . 1_556
H74 H49A 2.52251(11) no . 1_556
H74 C51 3.43(4) no . 1_556
H74 H51 2.72827(17) no . 1_556
C75 H18 3.40(4) no . 3_667
C75 H49A 2.69(4) no . 1_556
C75 H49B 3.54(4) no . 1_556
H75 Cl5 3.438(13) no . 1_556
H75 Cl6 2.912(14) no . 1_556
H75 C49 2.85(4) no . 1_556
H75 H49A 2.10584(13) no . 1_556
H75 H49B 2.81035(16) no . 1_556
C77 H2A 3.29(5) no . 3_767
H77A Cl5 3.097(13) no . 1_556
H77A O1 3.50(4) no . .
H77A O2 3.58(4) no . .
H77B H1 3.08044(15) no . 3_767
H77B C2 3.16(5) no . 3_767
H77B H2A 2.30865(14) no . 3_767
H77B H42A 3.14509(14) no . 3_767
H77B O1 3.38(4) no . .
H79 Cl6 3.254(13) no . 1_556
H79 C17 3.56(4) no . 3_667
H79 C18 3.27(5) no . 3_667
H79 H18 3.09821(17) no . 3_667
H79 O2 2.84(4) no . .
H80 Cl4 3.216(11) no . .
H80 C15 3.57(5) no . 3_667
H80 C16 2.90(4) no . 3_667
H80 H16 3.05796(19) no . 3_667
H80 C17 2.83(4) no . 3_667
H80 H17 3.00038(13) no . 3_667
H80 C18 3.35(4) no . 3_667
H82 C2S 3.48(10) no . .
H82 Cl2S 2.96(4) no . .
H82 Cl2T 3.53(7) no . .
H82 H2T 3.5010 no . .
H83 C2 3.51(5) no . 3_767
H83 H2A 3.12016(15) no . 3_767
H83 Cl2S 3.58(4) no . .
H83 Cl2T 3.21(6) no . .
H84A O4 2.99(5) no . .
C1S H32 3.41(9) no . .
C1S H33 2.98(9) no . .
C1S H46 3.51(9) no . 3_766
Cl1S H33 2.92(3) no . .
Cl1S H40 3.47(3) no . 3_766
Cl1S H41 3.09(3) no . 3_766
Cl1S H46 3.40(3) no . 3_766
Cl1T H32 2.81(4) no . .
Cl1T H33 3.48(4) no . .
Cl1T H2S 2.8460 no . 3_766
C2S H54 3.58(10) no . .
C2S H82 3.48(10) no . .
Cl2S H46 3.53(3) no . .
Cl2S H55 3.34(4) no . .
Cl2S H82 2.96(4) no . .
Cl2S H83 3.58(4) no . .
Cl2S H1T 2.9482 no . 3_766
Cl2T H3A 3.22(6) no . 3_767
Cl2T H68 3.03(7) no . .
Cl2T H69 3.10(6) no . .
Cl2T H82 3.53(7) no . .
Cl2T H83 3.21(6) no . .
O1 H1 1.83(4) no . 3_767
O1 H13 3.16(4) no . .
O1 H44 2.88(4) no . .
O1 H45 3.07(4) no . .
O1 H77A 3.50(4) no . .
O1 H77B 3.38(4) no . .
O2 H6 3.12(4) no . 1_556
O2 H12A 3.18(4) no . .
O2 H44 3.25(4) no . .
O2 H77A 3.58(4) no . .
O2 H79 2.84(4) no . .
O3 H9 1.91(8) no . .
O3 H52 3.18(8) no . .
O3 H58 3.10(8) no . .
O3 H65 3.17(8) no . 4_564
O4 H16 3.56(5) no . 3_667
O4 H56A 3.42(5) no . .
O4 H70A 3.14(5) no . .
O4 H84A 2.99(5) no . .
O5 H55 3.28(6) no . .
O5 H59 3.08(6) no . .
O5 H2S 3.2960 no . .
O5 H2T 2.6358 no . .
O6 H42A 3.39(5) no . .
O6 H12 2.65(5) no . 3_767
O6 H49B 3.09(5) no . 3_766
O6 H55 3.47(5) no . 3_766
O7 H4A 3.09(7) no . .
O7 H14A 3.27(6) no . .
O7 H31 3.32(7) no . 1_556
O7 H32 3.40(6) no . 1_556
O8 H24 3.10(5) no . .
O8 H73 3.49(6) no . 3_667
H1S Cl1 3.0076 no . 3_766
H1S Cl2 3.2335 no . 3_766
H1S C32 3.2843 no . .
H1S H32 3.0796 no . .
H1S C33 2.9573 no . .
H1S H33 2.4708 no . .
H1T Cl2 2.8733 no . 3_766
H1T C46 3.4890 no . 3_766
H1T H46 2.7606 no . 3_766
H1T Cl2S 2.9482 no . 3_766
H1T H2S 3.4730 no . 3_766
H2S H4A 3.2484 no . 3_767
H2S Cl1T 2.8460 no . 3_766
H2S O5 3.2960 no . .
H2S H1T 3.4730 no . 3_766
H2T C54 3.4998 no . .
H2T H54 2.8026 no . .
H2T H55 3.0030 no . .
H2T H69 3.4914 no . .
H2T H82 3.5010 no . .
H2T O5 2.6358 no . .
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 H1 O1 . . 3_767 2.77(5) 1.00(4) 1.83(4) 156(2) no
N2 H2 Cl2 . . 3_767 3.26(4) 1.00(3) 2.361(12) 148(2) no
N3 H3 Cl7 . . 3_667 3.26(3) 1.00(3) 2.390(12) 145(2) no
N4 H4 Cl3 . . 3_667 3.21(4) 1.00(3) 2.246(12) 160.6(19) no
N6 H6 Cl3 . . 1_554 3.17(4) 1.00(3) 2.240(11) 153(2) no
N7 H7 Cl4 . . . 3.26(4) 1.00(4) 2.282(11) 165(2) no
N9 H9 O3 . . . 2.90(10) 1.00(5) 1.91(8) 171(4) no
N10 H10 Cl12 . . 4_564 3.21(5) 1.00(5) 2.261(18) 157(3) no
N11 H11 Cl9 . . 4_565 3.10(4) 1.00(4) 2.22(2) 147(2) 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 167.4(18) no . . . .
Cl1 Pd1 N1 C42 -64(2) no . . . .
Cl2 Pd1 N2 C6 -160.6(17) no . . . .
Cl2 Pd1 N2 C7 63(2) no . . . .
N1 Pd1 N2 C6 18.6(19) no . . . .
N1 Pd1 N2 C7 -117(2) no . . . .
N2 Pd1 N1 C1 -13(2) no . . . .
N2 Pd1 N1 C42 116(2) no . . . .
Cl3 Pd2 N3 C14 -71.3(18) no . . . .
Cl3 Pd2 N3 C15 158.7(19) no . . . .
Cl4 Pd2 N4 C20 -165.1(17) no . . . .
Cl4 Pd2 N4 C21 68(2) no . . . .
N3 Pd2 N4 C20 18.8(19) no . . . .
N3 Pd2 N4 C21 -108(2) no . . . .
N4 Pd2 N3 C14 118(2) no . . . .
N4 Pd2 N3 C15 -12(2) no . . . .
Cl5 Pd3 N5 C34 -163.6(17) no . . . .
Cl5 Pd3 N5 C35 73.9(17) no . . . .
Cl6 Pd3 N6 C28 -58(2) no . . . .
Cl6 Pd3 N6 C29 170.6(18) no . . . .
N5 Pd3 N6 C28 121(2) no . . . .
N5 Pd3 N6 C29 -11(2) no . . . .
N6 Pd3 N5 C34 14.0(18) no . . . .
N6 Pd3 N5 C35 -109(2) no . . . .
Pd1 N1 C1 C2 -170(3) no . . . .
Pd1 N1 C1 C6 3(5) no . . . .
Pd1 N1 C42 C39 -46(4) no . . . .
C1 N1 C42 C39 78(4) no . . . .
C42 N1 C1 C2 61(5) no . . . .
C42 N1 C1 C6 -126(4) no . . . .
Pd1 N2 C6 C1 -23(5) no . . . .
Pd1 N2 C6 C5 165(3) no . . . .
Pd1 N2 C7 C8 -175(2) no . . . .
C6 N2 C7 C8 59(5) no . . . .
C7 N2 C6 C1 106(5) no . . . .
C7 N2 C6 C5 -66(5) no . . . .
Pd2 N3 C14 C11 -55(3) no . . . .
Pd2 N3 C15 C16 -165(3) no . . . .
Pd2 N3 C15 C20 1(5) no . . . .
C14 N3 C15 C16 65(5) no . . . .
C14 N3 C15 C20 -128(4) no . . . .
C15 N3 C14 C11 71(4) no . . . .
Pd2 N4 C20 C15 -24(4) no . . . .
Pd2 N4 C20 C19 161(3) no . . . .
Pd2 N4 C21 C22 -170(2) no . . . .
C20 N4 C21 C22 69(4) no . . . .
C21 N4 C20 C15 100(4) no . . . .
C21 N4 C20 C19 -75(4) no . . . .
Pd3 N5 C34 C29 -16(3) no . . . .
Pd3 N5 C34 C33 166(2) no . . . .
Pd3 N5 C35 C36 -163(2) no . . . .
C34 N5 C35 C36 79(4) no . . . .
C35 N5 C34 C29 105(3) no . . . .
C35 N5 C34 C33 -73(4) no . . . .
Pd3 N6 C28 C25 -55(4) no . . . .
Pd3 N6 C29 C30 -169(2) no . . . .
Pd3 N6 C29 C34 4(3) no . . . .
C28 N6 C29 C30 56(4) no . . . .
C28 N6 C29 C34 -131(3) no . . . .
C29 N6 C28 C25 77(4) no . . . .
N1 C1 C2 C3 177(4) no . . . .
N1 C1 C6 N2 14(7) no . . . .
N1 C1 C6 C5 -174(4) no . . . .
C2 C1 C6 N2 -172(4) no . . . .
C2 C1 C6 C5 -1(7) no . . . .
C6 C1 C2 C3 4(7) no . . . .
C1 C2 C3 C4 -9(7) no . . . .
C2 C3 C4 C5 10(7) no . . . .
C3 C4 C5 C6 -6(6) no . . . .
C4 C5 C6 N2 174(4) no . . . .
C4 C5 C6 C1 3(7) no . . . .
N2 C7 C8 C9 -93(5) no . . . .
N2 C7 C8 C13 84(5) no . . . .
C7 C8 C9 C10 -180(4) no . . . .
C7 C8 C13 C12 -179(4) no . . . .
C9 C8 C13 C12 -1(7) no . . . .
C13 C8 C9 C10 2(6) no . . . .
C8 C9 C10 C11 -5(6) no . . . .
C9 C10 C11 C12 7(6) no . . . .
C9 C10 C11 C14 179(4) no . . . .
C10 C11 C12 C13 -6(7) no . . . .
C10 C11 C14 N3 -81(5) no . . . .
C12 C11 C14 N3 91(5) no . . . .
C14 C11 C12 C13 -178(4) no . . . .
C11 C12 C13 C8 3(7) no . . . .
N3 C15 C16 C17 170(4) no . . . .
N3 C15 C20 N4 16(6) no . . . .
N3 C15 C20 C19 -169(4) no . . . .
C16 C15 C20 N4 -177(4) no . . . .
C16 C15 C20 C19 -2(7) no . . . .
C20 C15 C16 C17 3(6) no . . . .
C15 C16 C17 C18 -4(6) no . . . .
C16 C17 C18 C19 4(6) no . . . .
C17 C18 C19 C20 -2(6) no . . . .
C18 C19 C20 N4 176(4) no . . . .
C18 C19 C20 C15 1(7) no . . . .
N4 C21 C22 C23 -91(4) no . . . .
N4 C21 C22 C27 82(4) no . . . .
C21 C22 C23 C24 172(3) no . . . .
C21 C22 C27 C26 -172(3) no . . . .
C23 C22 C27 C26 0(4) no . . . .
C27 C22 C23 C24 -0(5) no . . . .
C22 C23 C24 C25 -0(5) no . . . .
C23 C24 C25 C26 0(5) no . . . .
C23 C24 C25 C28 178(3) no . . . .
C24 C25 C26 C27 0(5) no . . . .
C24 C25 C28 N6 -74(4) no . . . .
C26 C25 C28 N6 104(3) no . . . .
C28 C25 C26 C27 -178(3) no . . . .
C25 C26 C27 C22 -0(4) no . . . .
N6 C29 C30 C31 173(3) no . . . .
N6 C29 C34 N5 9(4) no . . . .
N6 C29 C34 C33 -173(3) no . . . .
C30 C29 C34 N5 -178(2) no . . . .
C30 C29 C34 C33 -0(5) no . . . .
C34 C29 C30 C31 0(4) no . . . .
C29 C30 C31 C32 -1(5) no . . . .
C30 C31 C32 C33 0(5) no . . . .
C31 C32 C33 C34 -0(4) no . . . .
C32 C33 C34 N5 178(2) no . . . .
C32 C33 C34 C29 -0(5) no . . . .
N5 C35 C36 C37 -103(5) no . . . .
N5 C35 C36 C41 82(5) no . . . .
C35 C36 C37 C38 178(4) no . . . .
C35 C36 C41 C40 177(4) no . . . .
C37 C36 C41 C40 2(6) no . . . .
C41 C36 C37 C38 -8(6) no . . . .
C36 C37 C38 C39 10(6) no . . . .
C37 C38 C39 C40 -6(7) no . . . .
C37 C38 C39 C42 171(3) no . . . .
C38 C39 C40 C41 0(8) no . . . .
C38 C39 C42 N1 -90(5) no . . . .
C40 C39 C42 N1 87(5) no . . . .
C42 C39 C40 C41 -176(4) no . . . .
C39 C40 C41 C36 2(7) no . . . .
Cl7 Pd4 N7 C43 166.4(18) no . . . .
Cl7 Pd4 N7 C84 -71.1(19) no . . . .
Cl8 Pd4 N8 C48 -161.9(19) no . . . .
Cl8 Pd4 N8 C49 66(2) no . . . .
N7 Pd4 N8 C48 16(2) no . . . .
N7 Pd4 N8 C49 -116(2) no . . . .
N8 Pd4 N7 C43 -17(2) no . . . .
N8 Pd4 N7 C84 105(2) no . . . .
Cl9 Pd5 N10 C62 -167(3) no . . . .
Cl9 Pd5 N10 C63 66(3) no . . . .
Cl10 Pd5 N9 C56 -70(3) no . . . .
Cl10 Pd5 N9 C57 158(3) no . . . .
N9 Pd5 N10 C62 14(3) no . . . .
N9 Pd5 N10 C63 -112(3) no . . . .
N10 Pd5 N9 C56 111(3) no . . . .
N10 Pd5 N9 C57 -21(3) no . . . .
Cl11 Pd6 N12 C76 162(2) no . . . .
Cl11 Pd6 N12 C77 -67(2) no . . . .
Cl12 Pd6 N11 C70 84(2) no . . . .
Cl12 Pd6 N11 C71 -154.9(19) no . . . .
N11 Pd6 N12 C76 -18(2) no . . . .
N11 Pd6 N12 C77 113(3) no . . . .
N12 Pd6 N11 C70 -105(2) no . . . .
N12 Pd6 N11 C71 16(2) no . . . .
Pd4 N7 C43 C44 -164(3) no . . . .
Pd4 N7 C43 C48 15(4) no . . . .
Pd4 N7 C84 C81 175(2) no . . . .
C43 N7 C84 C81 -65(4) no . . . .
C84 N7 C43 C44 76(5) no . . . .
C84 N7 C43 C48 -105(4) no . . . .
Pd4 N8 C48 C43 -13(5) no . . . .
Pd4 N8 C48 C47 166(3) no . . . .
Pd4 N8 C49 C50 49(5) no . . . .
C48 N8 C49 C50 -79(5) no . . . .
C49 N8 C48 C43 119(4) no . . . .
C49 N8 C48 C47 -62(5) no . . . .
Pd5 N9 C56 C53 -178(3) no . . . .
Pd5 N9 C57 C58 -156(4) no . . . .
Pd5 N9 C57 C62 24(5) no . . . .
C56 N9 C57 C58 74(7) no . . . .
C56 N9 C57 C62 -106(5) no . . . .
C57 N9 C56 C53 -49(6) no . . . .
Pd5 N10 C62 C57 -5(5) no . . . .
Pd5 N10 C62 C61 161(3) no . . . .
Pd5 N10 C63 C64 46(5) no . . . .
C62 N10 C63 C64 -82(6) no . . . .
C63 N10 C62 C57 126(5) no . . . .
C63 N10 C62 C61 -68(6) no . . . .
Pd6 N11 C70 C67 -67(4) no . . . .
Pd6 N11 C71 C72 165(2) no . . . .
Pd6 N11 C71 C76 -13(4) no . . . .
C70 N11 C71 C72 -71(4) no . . . .
C70 N11 C71 C76 110(4) no . . . .
C71 N11 C70 C67 175(3) no . . . .
Pd6 N12 C76 C71 15(4) no . . . .
Pd6 N12 C76 C75 -164(3) no . . . .
Pd6 N12 C77 C78 -66(4) no . . . .
C76 N12 C77 C78 65(4) no . . . .
C77 N12 C76 C71 -121(4) no . . . .
C77 N12 C76 C75 60(5) no . . . .
N7 C43 C44 C45 176(4) no . . . .
N7 C43 C48 N8 -2(6) no . . . .
N7 C43 C48 C47 179(3) no . . . .
C44 C43 C48 N8 177(4) no . . . .
C44 C43 C48 C47 -2(6) no . . . .
C48 C43 C44 C45 -3(6) no . . . .
C43 C44 C45 C46 14(8) no . . . .
C44 C45 C46 C47 -17(7) no . . . .
C45 C46 C47 C48 10(6) no . . . .
C46 C47 C48 N8 179(4) no . . . .
C46 C47 C48 C43 -3(7) no . . . .
N8 C49 C50 C51 -86(5) no . . . .
N8 C49 C50 C55 92(5) no . . . .
C49 C50 C51 C52 177(3) no . . . .
C49 C50 C55 C54 -177(3) no . . . .
C51 C50 C55 C54 0(6) no . . . .
C55 C50 C51 C52 -1(5) no . . . .
C50 C51 C52 C53 0(6) no . . . .
C51 C52 C53 C54 0(6) no . . . .
C51 C52 C53 C56 180(3) no . . . .
C52 C53 C54 C55 -0(6) no . . . .
C52 C53 C56 N9 -91(6) no . . . .
C54 C53 C56 N9 88(5) no . . . .
C56 C53 C54 C55 -180(3) no . . . .
C53 C54 C55 C50 -0(6) no . . . .
N9 C57 C58 C59 180(4) no . . . .
N9 C57 C62 N10 -13(6) no . . . .
N9 C57 C62 C61 -180(4) no . . . .
C58 C57 C62 N10 166(4) no . . . .
C58 C57 C62 C61 -0(7) no . . . .
C62 C57 C58 C59 0(7) no . . . .
C57 C58 C59 C60 0(7) no . . . .
C58 C59 C60 C61 -0(7) no . . . .
C59 C60 C61 C62 1(7) no . . . .
C60 C61 C62 N10 -166(4) no . . . .
C60 C61 C62 C57 -0(7) no . . . .
N10 C63 C64 C65 -87(5) no . . . .
N10 C63 C64 C69 90(6) no . . . .
C63 C64 C65 C66 177(4) no . . . .
C63 C64 C69 C68 -177(4) no . . . .
C65 C64 C69 C68 -0(7) no . . . .
C69 C64 C65 C66 0(7) no . . . .
C64 C65 C66 C67 -0(7) no . . . .
C65 C66 C67 C68 0(6) no . . . .
C65 C66 C67 C70 -178(4) no . . . .
C66 C67 C68 C69 -1(7) no . . . .
C66 C67 C70 N11 -79(5) no . . . .
C68 C67 C70 N11 103(5) no . . . .
C70 C67 C68 C69 178(4) no . . . .
C67 C68 C69 C64 1(7) no . . . .
N11 C71 C72 C73 -178(3) no . . . .
N11 C71 C76 N12 -1(5) no . . . .
N11 C71 C76 C75 178(3) no . . . .
C72 C71 C76 N12 -179(3) no . . . .
C72 C71 C76 C75 -0(5) no . . . .
C76 C71 C72 C73 -0(5) no . . . .
C71 C72 C73 C74 0(5) no . . . .
C72 C73 C74 C75 -0(5) no . . . .
C73 C74 C75 C76 0(5) no . . . .
C74 C75 C76 N12 179(3) no . . . .
C74 C75 C76 C71 0(5) no . . . .
N12 C77 C78 C79 -92(5) no . . . .
N12 C77 C78 C83 94(5) no . . . .
C77 C78 C79 C80 175(4) no . . . .
C77 C78 C83 C82 -179(4) no . . . .
C79 C78 C83 C82 7(7) no . . . .
C83 C78 C79 C80 -11(7) no . . . .
C78 C79 C80 C81 9(7) no . . . .
C79 C80 C81 C82 -3(7) no . . . .
C79 C80 C81 C84 174(4) no . . . .
C80 C81 C82 C83 -0(7) no . . . .
C80 C81 C84 N7 -76(5) no . . . .
C82 C81 C84 N7 102(5) no . . . .
C84 C81 C82 C83 -178(3) no . . . .
C81 C82 C83 C78 -1(6) no . . . .
