#------------------------------------------------------------------------------
#$Date: 2017-01-06 20:12:00 +0200 (Fri, 06 Jan 2017) $
#$Revision: 189986 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119361.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_7119361
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
'2(C42 H42 Cl6 N6 Pd3), 0.48(C6 H5 O3 S), 2.43(C2 H3 N), 3(H2 O)'
_chemical_formula_sum            'C91.75 H99.7 Cl12.48 N14.43 O4.45 Pd6 S0.48'
_chemical_formula_weight         2572.05
_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                 90.6803(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.6264(6)
_cell_length_b                   52.3974(15)
_cell_length_c                   14.3627(4)
_cell_measurement_reflns_used    76339
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.01
_cell_volume                     14769.2(7)
_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 0.969
_diffrn_measured_fraction_theta_max 0.972
_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  0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            125162
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.009
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5130.60
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.90
_refine_diff_density_min         -2.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         32946
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.1043
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3119
_refine_ls_wR_factor_ref         0.3529
_reflns_number_gt                19194
_reflns_number_total             32946
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6cc02621d-1.cif
_cod_data_source_block           ClPhSO3H_MMF
_cod_database_code               7119361
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 1.03286(3) 0.48629(2) 0.82576(4) 0.05322(19) Uani 1 4 d . . .
Pd2 Pd 0.58185(3) 0.48899(2) 1.01115(3) 0.04467(17) Uani 1 4 d . . .
Pd3 Pd 0.71097(3) 0.52257(2) 0.40238(4) 0.0633(2) Uani 1 4 d . . .
Pd4 Pd 0.56578(4) 0.57670(2) 0.71615(4) 0.0672(2) Uani 1 4 d . . .
Pd5A Pd 0.6618(2) 0.74765(5) 0.7820(3) 0.1046(12) Uiso 0.417(6) 4 d . . .
Pd5B Pd 0.63845(19) 0.74430(5) 0.7407(3) 0.1339(11) Uiso 0.583(6) 4 d . . .
Pd6 Pd 0.79677(6) 0.66321(2) 1.23114(11) 0.1330(5) Uani 1 4 d . . .
Cl1 Cl 1.12686(11) 0.50236(5) 0.75070(13) 0.0620(5) Uani 1 4 d . . .
Cl1A Cl 0.5465(7) 0.7494(5) 0.779(2) 0.284(12) Uiso 0.417(6) 4 d . . .
Cl1B Cl 0.5228(6) 0.7386(3) 0.7369(10) 0.214(5) Uiso 0.583(6) 4 d . . .
Cl2 Cl 1.00571(12) 0.52499(4) 0.89119(13) 0.0620(5) Uani 1 4 d . . .
Cl3 Cl 0.57943(10) 0.49330(4) 1.17111(10) 0.0533(4) Uani 1 4 d . . .
Cl4 Cl 0.57879(10) 0.53263(4) 0.98503(11) 0.0510(4) Uani 1 4 d . . .
Cl5 Cl 0.78880(13) 0.55438(6) 0.43382(14) 0.0762(6) Uani 1 4 d . . .
Cl6 Cl 0.62589(13) 0.55103(6) 0.36795(15) 0.0784(7) Uani 1 4 d . . .
Cl7 Cl 0.47097(12) 0.58289(5) 0.80537(14) 0.0694(6) Uani 1 4 d . . .
Cl8 Cl 0.50443(15) 0.57543(6) 0.57846(14) 0.0903(8) Uani 1 4 d . . .
Cl9A Cl 0.6563(5) 0.78561(15) 0.8562(7) 0.106(3) Uiso 0.417(6) 4 d . . .
Cl9B Cl 0.6315(5) 0.78313(15) 0.8127(7) 0.145(3) Uiso 0.583(6) 4 d . . .
Cl11 Cl 0.9058(2) 0.65105(8) 1.2624(5) 0.178(3) Uani 1 4 d . . .
Cl12 Cl 0.8318(3) 0.70308(7) 1.1965(6) 0.210(3) Uani 1 4 d . . .
Cl13 Cl 0.9864(5) 0.43676(17) 1.3272(6) 0.131(3) Uiso 0.4829 4 d . . .
S1 S 0.7784(8) 0.3675(3) 1.1087(10) 0.179(4) Uiso 0.4829 4 d . . .
O1W O 0.5370(15) 0.7079(5) 0.5295(18) 0.317(12) Uiso 1 4 d . . .
O1 O 0.824(2) 0.3501(8) 1.016(3) 0.270(14) Uiso 0.4829 4 d . . .
O2W O 0.8352(8) 0.6241(3) 0.4773(10) 0.179(5) Uiso 1 4 d . . .
O2 O 0.763(2) 0.3459(8) 1.177(2) 0.252(14) Uiso 0.4829 4 d . . .
O3 O 0.7172(18) 0.3789(6) 1.051(2) 0.216(12) Uiso 0.4829 4 d . . .
O3W O 0.5123(12) 0.6540(4) 0.9580(16) 0.281(10) Uiso 1 4 d . . .
N1 N 1.0493(3) 0.45054(13) 0.7735(4) 0.0553(16) Uani 1 4 d . . .
N1S N 0.8331(4) 0.55418(14) 1.0938(6) 0.073(2) Uiso 1 4 d . . .
N2 N 0.9522(3) 0.46967(13) 0.8919(4) 0.0542(15) Uani 1 4 d . . .
N2S N 0.887(2) 0.6342(5) 0.865(3) 0.262(15) Uiso 0.6202 4 d . . .
N3 N 0.5895(3) 0.45009(13) 1.0238(4) 0.0527(15) Uani 1 4 d . . .
N3S N 0.7347(12) 0.4067(4) 0.6810(15) 0.165(7) Uiso 0.8075 4 d . . .
N4 N 0.5721(3) 0.48185(13) 0.8726(4) 0.0500(15) Uani 1 4 d . . .
N5 N 0.7814(4) 0.49528(17) 0.4358(4) 0.069(2) Uani 1 4 d . . .
N6 N 0.6525(4) 0.49237(17) 0.3676(4) 0.069(2) Uani 1 4 d . . .
N7 N 0.6256(4) 0.57647(13) 0.8348(4) 0.0581(17) Uani 1 4 d . . .
N8 N 0.6562(4) 0.57134(17) 0.6461(5) 0.078(2) Uani 1 4 d . . .
N9A N 0.6736(11) 0.7132(4) 0.714(2) 0.145(4) Uiso 0.417(6) 4 d . . .
N9B N 0.6588(11) 0.7104(3) 0.6856(16) 0.145(4) Uiso 0.583(6) 4 d . . .
N10A N 0.7649(6) 0.7529(2) 0.8027(8) 0.0311(18) Uiso 0.417(6) 4 d . . .
N10B N 0.7385(5) 0.75305(16) 0.7933(6) 0.0364(16) Uiso 0.583(6) 4 d . . .
N11 N 0.6962(5) 0.67061(19) 1.2012(8) 0.133(5) Uani 1 4 d . . .
N12 N 0.7628(5) 0.62987(16) 1.2846(6) 0.093(3) Uani 1 4 d . . .
C1 C 1.0060(4) 0.43239(19) 0.8266(6) 0.064(2) Uani 1 4 d . . .
C1S C 0.7858(4) 0.54446(15) 1.1214(6) 0.0598(19) Uiso 1 4 d . . .
C1T C 0.7233(5) 0.53225(16) 1.1549(6) 0.065(2) Uiso 1 4 d . . .
C2 C 1.0170(5) 0.40578(19) 0.8173(7) 0.073(2) Uani 1 4 d . . .
C2S C 0.896(2) 0.6122(5) 0.860(2) 0.187(11) Uiso 0.6202 4 d . . .
C2T C 0.9258(10) 0.5891(3) 0.9137(12) 0.079(4) Uiso 0.6202 4 d . . .
C3 C 0.9803(6) 0.3893(2) 0.8699(9) 0.093(3) Uani 1 4 d . . .
C3S C 0.6932(15) 0.4007(6) 0.631(2) 0.189(11) Uiso 0.8075 4 d . . .
C3T C 0.6398(16) 0.3889(6) 0.568(2) 0.226(14) Uiso 0.8075 4 d . . .
C4 C 0.9349(6) 0.3996(2) 0.9396(8) 0.082(3) Uani 1 4 d . . .
C5 C 0.9269(4) 0.42424(18) 0.9485(7) 0.070(2) Uani 1 4 d . . .
C6 C 0.9659(4) 0.44192(14) 0.8885(4) 0.0459(15) Uani 1 4 d . . .
C7 C 0.8861(4) 0.47893(17) 0.8524(5) 0.0577(19) Uani 1 4 d . . .
C8 C 0.8242(4) 0.46967(16) 0.9029(5) 0.057(2) Uani 1 4 d . . .
C9 C 0.7868(4) 0.44866(16) 0.8698(5) 0.057(2) Uani 1 4 d . . .
C10 C 0.7332(4) 0.43884(16) 0.9207(5) 0.0542(18) Uani 1 4 d . . .
C11 C 0.7148(4) 0.44954(15) 1.0048(5) 0.0492(17) Uani 1 4 d . . .
C12 C 0.7533(4) 0.47018(18) 1.0386(5) 0.060(2) Uani 1 4 d . . .
C13 C 0.8076(5) 0.48016(17) 0.9889(5) 0.059(2) Uani 1 4 d . . .
C14 C 0.6560(4) 0.43981(16) 1.0596(5) 0.0530(18) Uani 1 4 d . . .
C15 C 0.5657(4) 0.43862(15) 0.9365(5) 0.0504(17) Uani 1 4 d . . .
C16 C 0.5532(5) 0.41303(17) 0.9271(6) 0.062(2) Uani 1 4 d . . .
C17 C 0.5241(6) 0.4041(2) 0.8439(6) 0.075(3) Uani 1 4 d . . .
C18 C 0.5077(5) 0.42013(18) 0.7733(6) 0.067(2) Uani 1 4 d . . .
C19 C 0.5203(5) 0.44558(19) 0.7807(5) 0.070(2) Uani 1 4 d . . .
C20 C 0.5530(4) 0.45531(16) 0.8613(4) 0.0511(17) Uani 1 4 d . . .
C21 C 0.6348(4) 0.48981(17) 0.8212(4) 0.0533(19) Uani 1 4 d . . .
C22 C 0.6254(4) 0.48839(18) 0.7151(5) 0.060(2) Uani 1 4 d . . .
C23 C 0.6405(4) 0.46783(17) 0.6634(5) 0.0561(19) Uani 1 4 d . . .
C24 C 0.6261(4) 0.46713(18) 0.5702(5) 0.059(2) Uani 1 4 d . . .
C25 C 0.5988(4) 0.48867(18) 0.5238(5) 0.060(2) Uani 1 4 d . . .
C26 C 0.5846(4) 0.51013(19) 0.5762(5) 0.062(2) Uani 1 4 d . . .
C27 C 0.5967(5) 0.51004(18) 0.6732(5) 0.061(2) Uani 1 4 d . . .
C28 C 0.5845(4) 0.4897(2) 0.4214(5) 0.074(3) Uani 1 4 d . . .
C29 C 0.6945(5) 0.4694(2) 0.3664(5) 0.066(2) Uani 1 4 d . . .
C30 C 0.6650(5) 0.4453(2) 0.3298(5) 0.076(3) Uani 1 4 d . . .
C31 C 0.7069(6) 0.4259(2) 0.3249(6) 0.073(2) Uani 1 4 d . . .
C32 C 0.7747(6) 0.4267(2) 0.3596(6) 0.079(3) Uani 1 4 d . . .
C33 C 0.7990(6) 0.4492(2) 0.3916(6) 0.085(3) Uani 1 4 d . . .
C34 C 0.7558(4) 0.46890(11) 0.3923(4) 0.0367(13) Uiso 1 4 d . . .
C35 C 0.7900(5) 0.4948(2) 0.5429(5) 0.071(2) Uani 1 4 d . . .
C36 C 0.8548(5) 0.4821(2) 0.5753(5) 0.064(2) Uani 1 4 d . . .
C37 C 0.8554(5) 0.4570(2) 0.6031(5) 0.071(3) Uani 1 4 d . . .
C38 C 0.9163(5) 0.4456(2) 0.6326(6) 0.067(2) Uani 1 4 d . . .
C39 C 0.9762(5) 0.4591(2) 0.6355(5) 0.064(2) Uani 1 4 d . . .
C40 C 0.9748(5) 0.4846(2) 0.6085(6) 0.070(2) Uani 1 4 d . . .
C41 C 0.9141(5) 0.49594(19) 0.5784(5) 0.064(2) Uani 1 4 d . . .
C42 C 1.0414(5) 0.44779(19) 0.6700(6) 0.065(2) Uani 1 4 d . . .
C43 C 0.6914(4) 0.56589(16) 0.8087(5) 0.0574(19) Uani 1 4 d . . .
C44 C 0.7378(5) 0.55582(16) 0.8775(5) 0.064(2) Uani 1 4 d . . .
C45 C 0.7982(5) 0.54606(17) 0.8516(5) 0.064(2) Uani 1 4 d . . .
C46 C 0.8146(6) 0.5454(2) 0.7564(7) 0.084(3) Uani 1 4 d . . .
C47 C 0.7717(5) 0.5547(2) 0.6903(6) 0.080(3) Uani 1 4 d . . .
C48 C 0.7062(4) 0.56399(18) 0.7173(5) 0.064(2) Uani 1 4 d . . .
C49 C 0.6754(7) 0.5935(2) 0.5847(6) 0.092(4) Uani 1 4 d . . .
C50 C 0.6701(7) 0.6182(2) 0.6350(8) 0.098(3) Uani 1 4 d . . .
C51 C 0.6087(8) 0.6315(3) 0.6293(9) 0.105(3) Uani 1 4 d . . .
C52 C 0.6022(9) 0.6533(3) 0.6720(10) 0.118(3) Uani 1 4 d . . .
C53 C 0.6548(8) 0.6651(2) 0.7230(10) 0.112(3) Uani 1 4 d . . .
C54 C 0.7150(8) 0.6508(2) 0.7305(10) 0.112(3) Uani 1 4 d . . .
C55 C 0.7236(7) 0.6285(2) 0.6862(8) 0.098(3) Uani 1 4 d . . .
C56A C 0.6620(19) 0.6906(4) 0.777(2) 0.125(9) Uiso 0.417(6) 4 d . . .
C56B C 0.6336(17) 0.6915(3) 0.7561(19) 0.130(7) Uiso 0.583(6) 4 d . . .
C57A C 0.7480(11) 0.7151(4) 0.6891(18) 0.138(7) Uiso 0.417(6) 4 d . . .
C57B C 0.7269(10) 0.7123(4) 0.6493(14) 0.145(6) Uiso 0.583(6) 4 d . . .
C58A C 0.7743(13) 0.6989(4) 0.6220(17) 0.149(8) Uiso 0.417(6) 4 d . . .
C58B C 0.7393(12) 0.6976(4) 0.5753(14) 0.157(7) Uiso 0.583(6) 4 d . . .
C59A C 0.8410(15) 0.6950(5) 0.601(2) 0.150(9) Uiso 0.417(6) 4 d . . .
C59B C 0.8027(14) 0.6963(4) 0.5340(16) 0.155(7) Uiso 0.583(6) 4 d . . .
C60A C 0.8864(14) 0.7102(6) 0.650(2) 0.149(9) Uiso 0.417(6) 4 d . . .
C60B C 0.8501(12) 0.7131(4) 0.5811(16) 0.147(7) Uiso 0.583(6) 4 d . . .
C61A C 0.8614(12) 0.7273(5) 0.7148(16) 0.145(8) Uiso 0.417(6) 4 d . . .
C61B C 0.8339(11) 0.7279(4) 0.6524(13) 0.141(7) Uiso 0.583(6) 4 d . . .
C62A C 0.7931(9) 0.7315(4) 0.7417(18) 0.123(6) Uiso 0.417(6) 4 d . . .
C62B C 0.7708(8) 0.7312(4) 0.7075(14) 0.127(5) Uiso 0.583(6) 4 d . . .
C63A C 0.8048(12) 0.7472(5) 0.8909(12) 0.096(6) Uiso 0.417(6) 4 d . . .
C63B C 0.7964(8) 0.7449(4) 0.8440(13) 0.105(5) Uiso 0.583(6) 4 d . . .
C64A C 0.7788(13) 0.7265(4) 0.9560(16) 0.101(5) Uiso 0.417(6) 4 d . . .
C64B C 0.7548(10) 0.7257(4) 0.9016(13) 0.105(5) Uiso 0.583(6) 4 d . . .
C65A C 0.7202(12) 0.7321(4) 1.0098(15) 0.087(5) Uiso 0.417(6) 4 d . . .
C65B C 0.6976(10) 0.7312(4) 0.9525(14) 0.118(6) Uiso 0.583(6) 4 d . . .
C66A C 0.6907(12) 0.7138(4) 1.0607(14) 0.076(5) Uiso 0.417(6) 4 d . . .
C66B C 0.6667(12) 0.7127(4) 1.0143(16) 0.126(6) Uiso 0.583(6) 4 d . . .
C67A C 0.7151(12) 0.6891(4) 1.0639(15) 0.077(5) Uiso 0.417(6) 4 d . . .
C67B C 0.6951(12) 0.6884(4) 1.0213(14) 0.107(5) Uiso 0.583(6) 4 d . . .
C68A C 0.7744(13) 0.6841(4) 1.0104(16) 0.086(6) Uiso 0.417(6) 4 d . . .
C68B C 0.7507(10) 0.6829(3) 0.9701(12) 0.085(4) Uiso 0.583(6) 4 d . . .
C69A C 0.8025(14) 0.7024(4) 0.9614(17) 0.100(6) Uiso 0.417(6) 4 d . . .
C69B C 0.7798(11) 0.7002(3) 0.9142(13) 0.096(5) Uiso 0.583(6) 4 d . . .
C70A C 0.669(3) 0.6682(10) 1.1034(16) 0.092(6) Uiso 0.417(6) 4 d . . .
C70B C 0.672(3) 0.6711(11) 1.1012(17) 0.143(7) Uiso 0.583(6) 4 d . . .
C71 C 0.6618(5) 0.65449(17) 1.2632(6) 0.073(2) Uani 1 4 d . . .
C72 C 0.5891(7) 0.6581(3) 1.2794(8) 0.097(3) Uani 1 4 d . . .
C73 C 0.5544(7) 0.6400(3) 1.3424(8) 0.100(3) Uani 1 4 d . . .
C74 C 0.5888(7) 0.6207(3) 1.3811(7) 0.097(3) Uani 1 4 d . . .
C75 C 0.6543(7) 0.6173(3) 1.3630(6) 0.091(2) Uani 1 4 d . . .
C76 C 0.6910(5) 0.6335(2) 1.3056(7) 0.084(2) Uani 1 4 d . . .
C77 C 0.7747(7) 0.6064(2) 1.2313(7) 0.090(3) Uani 1 4 d . . .
C78 C 0.7376(5) 0.60604(19) 1.1403(6) 0.069(2) Uani 1 4 d . . .
C79 C 0.6727(5) 0.59604(17) 1.1334(5) 0.067(2) Uani 1 4 d . . .
C80 C 0.6351(5) 0.59578(17) 1.0466(5) 0.063(2) Uani 1 4 d . . .
C81 C 0.6680(5) 0.60426(15) 0.9671(5) 0.060(2) Uani 1 4 d . . .
C82 C 0.7347(5) 0.61288(16) 0.9738(6) 0.069(2) Uani 1 4 d . . .
C83 C 0.7715(5) 0.61388(17) 1.0588(7) 0.071(2) Uani 1 4 d . . .
C84 C 0.6306(5) 0.60282(16) 0.8767(5) 0.069(3) Uani 1 4 d . . .
C85 C 0.9340(9) 0.4187(4) 1.2665(11) 0.107(6) Uiso 0.4829 4 d . . .
C86 C 0.9323(12) 0.3920(4) 1.2783(15) 0.130(7) Uiso 0.4829 4 d . . .
C87 C 0.8858(13) 0.3768(4) 1.2311(16) 0.135(7) Uiso 0.4829 4 d . . .
C88 C 0.8396(11) 0.3878(4) 1.1686(15) 0.140(6) Uiso 0.4829 4 d . . .
C89 C 0.8414(10) 0.4135(4) 1.1560(11) 0.113(6) Uiso 0.4829 4 d . . .
C90 C 0.8894(10) 0.4289(4) 1.2011(13) 0.102(6) Uiso 0.4829 4 d . . .
H1 H 1.09773 0.44612 0.78893 0.0664 Uiso 1 4 calc R . .
H1A H 0.73534 0.51779 1.19512 0.0778 Uiso 1 4 calc R . .
H1B H 0.69622 0.52617 1.10162 0.0778 Uiso 1 4 calc R . .
H1C H 0.69668 0.54465 1.19031 0.0778 Uiso 1 4 calc R . .
H2 H 0.95438 0.47502 0.95873 0.0651 Uiso 1 4 calc R . .
H2A H 1.04971 0.39951 0.77477 0.0880 Uiso 1 4 calc R . .
H2B H 0.9001 0.58643 0.97086 0.0947 Uiso 0.6202 4 calc R . .
H2C H 0.97371 0.5925 0.92955 0.0947 Uiso 0.6202 4 calc R . .
H2D H 0.92275 0.57385 0.87453 0.0947 Uiso 0.6202 4 calc R . .
H3 H 0.555 0.44516 1.07127 0.0633 Uiso 1 4 calc R . .
H3A H 0.98422 0.37143 0.86126 0.1117 Uiso 1 4 calc R . .
H3B H 0.66206 0.37952 0.51741 0.2709 Uiso 0.8075 4 calc R . .
H3C H 0.61094 0.40235 0.541 0.2709 Uiso 0.8075 4 calc R . .
H3D H 0.61156 0.37708 0.60362 0.2709 Uiso 0.8075 4 calc R . .
H4 H 0.53337 0.49245 0.84845 0.0600 Uiso 1 4 calc R . .
H4A H 0.9108 0.38833 0.97917 0.0986 Uiso 1 4 calc R . .
H5A H 0.89625 0.43081 0.99315 0.0835 Uiso 1 4 calc R . .
H5 H 0.82594 0.49996 0.40734 0.0826 Uiso 1 4 calc R . .
H6 H 0.63868 0.49531 0.30121 0.0831 Uiso 1 4 calc R . .
H7 H 0.60436 0.56482 0.88131 0.0697 Uiso 1 4 calc R . .
H7A H 0.8826 0.47344 0.78656 0.0692 Uiso 1 4 calc R . .
H7B H 0.88623 0.49783 0.85317 0.0692 Uiso 1 4 calc R . .
H8 H 0.64961 0.55623 0.60444 0.0934 Uiso 1 4 calc R . .
H9A H 0.64399 0.7123 0.65718 0.1735 Uiso 0.417(6) 4 calc R . .
H9B H 0.62783 0.70867 0.63016 0.1735 Uiso 0.583(6) 4 calc R . .
H10A H 0.77894 0.76986 0.7773 0.0373 Uiso 0.417(6) 4 calc R . .
H10B H 0.74937 0.77056 0.77017 0.0437 Uiso 0.583(6) 4 calc R . .
H11A H 0.68715 0.68853 1.22157 0.1596 Uiso 0.417(6) 4 calc R . .
H11B H 0.68811 0.68827 1.225 0.1596 Uiso 0.583(6) 4 calc R . .
H12 H 0.78689 0.62759 1.34577 0.1116 Uiso 1 4 calc R . .
H12A H 0.7421 0.47753 1.09688 0.0719 Uiso 1 4 calc R . .
H13 H 0.83321 0.49405 1.01345 0.0713 Uiso 1 4 calc R . .
H14A H 0.66212 0.44479 1.12568 0.0636 Uiso 1 4 calc R . .
H14B H 0.65518 0.42094 1.05652 0.0636 Uiso 1 4 calc R . .
H16 H 0.564 0.40153 0.97619 0.0748 Uiso 1 4 calc R . .
H17 H 0.51567 0.38635 0.83683 0.0898 Uiso 1 4 calc R . .
H18 H 0.48716 0.41356 0.71804 0.0801 Uiso 1 4 calc R . .
H19 H 0.50718 0.4568 0.73175 0.0835 Uiso 1 4 calc R . .
H21A H 0.67324 0.47865 0.84014 0.0640 Uiso 1 4 calc R . .
H21B H 0.64676 0.50753 0.83897 0.0640 Uiso 1 4 calc R . .
H23 H 0.6616 0.45351 0.69223 0.0673 Uiso 1 4 calc R . .
H24 H 0.63458 0.45195 0.53607 0.0709 Uiso 1 4 calc R . .
H26 H 0.56669 0.52496 0.54676 0.0744 Uiso 1 4 calc R . .
H27 H 0.58554 0.52453 0.7097 0.0727 Uiso 1 4 calc R . .
H28A H 0.55453 0.50444 0.40707 0.0888 Uiso 1 4 calc R . .
H28B H 0.56056 0.47396 0.40146 0.0888 Uiso 1 4 calc R . .
H30 H 0.61859 0.44406 0.31095 0.0913 Uiso 1 4 calc R . .
H31 H 0.69109 0.41051 0.2968 0.0871 Uiso 1 4 calc R . .
H32 H 0.80232 0.41185 0.36039 0.0952 Uiso 1 4 calc R . .
H33 H 0.84483 0.45089 0.41277 0.1024 Uiso 1 4 calc R . .
H35A H 0.78921 0.5125 0.56658 0.0850 Uiso 1 4 calc R . .
H35B H 0.7508 0.48561 0.56999 0.0850 Uiso 1 4 calc R . .
H37 H 0.81434 0.44736 0.60224 0.0853 Uiso 1 4 calc R . .
H38 H 0.91616 0.4282 0.65104 0.0804 Uiso 1 4 calc R . .
H40 H 1.01554 0.49433 0.61057 0.0841 Uiso 1 4 calc R . .
H41 H 0.91394 0.51335 0.55992 0.0765 Uiso 1 4 calc R . .
H42A H 1.08001 0.45635 0.63904 0.0783 Uiso 1 4 calc R . .
H42B H 1.04274 0.42947 0.65328 0.0783 Uiso 1 4 calc R . .
H44 H 0.72582 0.55602 0.94137 0.0769 Uiso 1 4 calc R . .
H45 H 0.82942 0.53969 0.89699 0.0767 Uiso 1 4 calc R . .
H46 H 0.85686 0.53825 0.73811 0.1007 Uiso 1 4 calc R . .
H47 H 0.78482 0.55514 0.62688 0.0960 Uiso 1 4 calc R . .
H49A H 0.72274 0.59121 0.56303 0.1109 Uiso 1 4 calc R . .
H49B H 0.645 0.59383 0.52921 0.1109 Uiso 1 4 calc R . .
H51 H 0.5716 0.62464 0.59439 0.1261 Uiso 1 4 calc R . .
H52 H 0.55933 0.6617 0.66821 0.1412 Uiso 1 4 calc R . .
H54 H 0.75113 0.65715 0.76847 0.1344 Uiso 1 4 calc R . .
H55 H 0.76606 0.61988 0.68983 0.1173 Uiso 1 4 calc R . .
H56A H 0.62014 0.6935 0.81315 0.1504 Uiso 0.417(6) 4 calc R . .
H56B H 0.70065 0.68917 0.82148 0.1504 Uiso 0.417(6) 4 calc R . .
H56C H 0.58336 0.69254 0.76092 0.1559 Uiso 0.583(6) 4 calc R . .
H56D H 0.6539 0.69514 0.81813 0.1559 Uiso 0.583(6) 4 calc R . .
H58A H 0.74193 0.68948 0.58637 0.1782 Uiso 0.417(6) 4 calc R . .
H58B H 0.70318 0.68757 0.54998 0.1879 Uiso 0.583(6) 4 calc R . .
H59A H 0.85513 0.68281 0.55646 0.1801 Uiso 0.417(6) 4 calc R . .
H59B H 0.81345 0.68578 0.48221 0.1855 Uiso 0.583(6) 4 calc R . .
H60A H 0.934 0.70889 0.63954 0.1785 Uiso 0.417(6) 4 calc R . .
H60B H 0.89563 0.7137 0.55961 0.1769 Uiso 0.583(6) 4 calc R . .
H61A H 0.89457 0.73771 0.74519 0.1742 Uiso 0.417(6) 4 calc R . .
H61B H 0.87026 0.73862 0.67257 0.1688 Uiso 0.583(6) 4 calc R . .
H63A H 0.80825 0.76321 0.9271 0.1148 Uiso 0.417(6) 4 calc R . .
H63B H 0.85165 0.74244 0.87275 0.1148 Uiso 0.417(6) 4 calc R . .
H63C H 0.81731 0.75856 0.8823 0.1264 Uiso 0.583(6) 4 calc R . .
H63D H 0.8311 0.73662 0.80461 0.1264 Uiso 0.583(6) 4 calc R . .
H65A H 0.70192 0.74893 1.00977 0.1039 Uiso 0.417(6) 4 calc R . .
H65B H 0.67777 0.74767 0.94694 0.1417 Uiso 0.583(6) 4 calc R . .
H66A H 0.65156 0.71792 1.09585 0.0910 Uiso 0.417(6) 4 calc R . .
H66B H 0.62771 0.71712 1.04942 0.1507 Uiso 0.583(6) 4 calc R . .
H68A H 0.79365 0.66751 1.01021 0.1036 Uiso 0.417(6) 4 calc R . .
H68B H 0.76982 0.66629 0.97391 0.1025 Uiso 0.583(6) 4 calc R . .
H69A H 0.84233 0.69835 0.92741 0.1199 Uiso 0.417(6) 4 calc R . .
H69B H 0.81922 0.69527 0.88094 0.1148 Uiso 0.583(6) 4 calc R . .
H70A H 0.62 0.67247 1.09807 0.1100 Uiso 0.417(6) 4 calc R . .
H70B H 0.67789 0.65124 1.0758 0.1100 Uiso 0.417(6) 4 calc R . .
H70C H 0.62191 0.67363 1.10446 0.1713 Uiso 0.583(6) 4 calc R . .
H70D H 0.67844 0.65349 1.07818 0.1713 Uiso 0.583(6) 4 calc R . .
H72 H 0.56472 0.67168 1.25035 0.1166 Uiso 1 4 calc R . .
H73 H 0.50741 0.64217 1.35544 0.1194 Uiso 1 4 calc R . .
H74 H 0.56619 0.6092 1.42167 0.1166 Uiso 1 4 calc R . .
H75 H 0.67718 0.60321 1.3906 0.1087 Uiso 1 4 calc R . .
H77A H 0.76021 0.59157 1.26881 0.1079 Uiso 1 4 calc R . .
H77B H 0.82418 0.60466 1.22002 0.1079 Uiso 1 4 calc R . .
H79 H 0.65226 0.58911 1.18742 0.0799 Uiso 1 4 calc R . .
H80 H 0.5893 0.59 1.04375 0.0751 Uiso 1 4 calc R . .
H82 H 0.75665 0.61836 0.91869 0.0833 Uiso 1 4 calc R . .
H83 H 0.81741 0.61961 1.0611 0.0852 Uiso 1 4 calc R . .
H84A H 0.65344 0.61418 0.83167 0.0834 Uiso 1 4 calc R . .
H84B H 0.58388 0.60945 0.88561 0.0834 Uiso 1 4 calc R . .
H86 H 0.96402 0.38422 1.31998 0.1554 Uiso 0.4829 4 calc R . .
H87 H 0.88533 0.35884 1.24118 0.1620 Uiso 0.4829 4 calc R . .
H89 H 0.80896 0.4212 1.1152 0.1355 Uiso 0.4829 4 calc R . .
H90 H 0.89145 0.44655 1.18681 0.1222 Uiso 0.4829 4 calc R . .
H9 H 0.79824 0.44109 0.81196 0.0684 Uiso 1 4 calc R . .
H10 H 0.70872 0.42451 0.89745 0.0650 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)
;
S S 0.1246 0.1234
;
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 93.42(9) yes . . .
Cl1 Pd1 N1 91.83(19) yes . . .
Cl1 Pd1 N2 176.2(2) yes . . .
Cl2 Pd1 N1 174.76(19) yes . . .
Cl2 Pd1 N2 90.1(2) yes . . .
N1 Pd1 N2 84.7(3) yes . . .
Cl3 Pd2 Cl4 93.65(7) yes . . .
Cl3 Pd2 N3 90.65(16) yes . . .
Cl3 Pd2 N4 171.7(2) yes . . .
Cl4 Pd2 N3 174.97(17) yes . . .
Cl4 Pd2 N4 91.2(2) yes . . .
N3 Pd2 N4 84.8(2) yes . . .
Cl5 Pd3 Cl6 92.94(11) yes . . .
Cl5 Pd3 N5 90.9(2) yes . . .
Cl5 Pd3 N6 172.9(2) yes . . .
Cl6 Pd3 N5 175.7(2) yes . . .
Cl6 Pd3 N6 92.6(2) yes . . .
N5 Pd3 N6 83.7(3) yes . . .
Cl7 Pd4 Cl8 93.69(9) yes . . .
Cl7 Pd4 N7 89.84(19) yes . . .
Cl7 Pd4 N8 175.1(2) yes . . .
Cl8 Pd4 N7 176.2(2) yes . . .
Cl8 Pd4 N8 91.2(2) yes . . .
N7 Pd4 N8 85.3(3) yes . . .
Cl1A Pd5A Cl9A 85.4(8) yes . . .
Cl1A Pd5A N9A 98.2(9) yes . . .
Cl1A Pd5A N10A 167.7(8) yes . . .
Cl9A Pd5A N9A 176.3(7) yes . . .
Cl9A Pd5A N10A 82.4(4) yes . . .
N9A Pd5A N10A 94.0(7) yes . . .
Cl1B Pd5B Cl9B 93.6(5) yes . . .
Cl1B Pd5B N9B 94.5(7) yes . . .
Cl1B Pd5B N10B 160.0(5) yes . . .
Cl9B Pd5B N9B 171.4(7) yes . . .
Cl9B Pd5B N10B 73.1(4) yes . . .
N9B Pd5B N10B 98.3(7) yes . . .
Cl11 Pd6 Cl12 90.83(18) yes . . .
Cl11 Pd6 N11 174.6(3) yes . . .
Cl11 Pd6 N12 89.8(3) yes . . .
Cl12 Pd6 N11 94.2(3) yes . . .
Cl12 Pd6 N12 170.1(3) yes . . .
N11 Pd6 N12 85.5(4) yes . . .
O1 S1 O2 102(2) yes . . .
O1 S1 O3 100.6(19) yes . . .
O1 S1 C88 107.7(17) yes . . .
O2 S1 O3 117(2) yes . . .
O2 S1 C88 105.6(18) yes . . .
O3 S1 C88 121.6(16) yes . . .
Pd1 N1 C1 107.6(5) yes . . .
Pd1 N1 C42 115.9(5) yes . . .
C1 N1 C42 113.1(6) yes . . .
Pd1 N2 C6 105.1(4) yes . . .
Pd1 N2 C7 111.0(5) yes . . .
C6 N2 C7 117.7(6) yes . . .
Pd2 N3 C14 116.7(5) yes . . .
Pd2 N3 C15 108.1(4) yes . . .
C14 N3 C15 114.5(6) yes . . .
Pd2 N4 C20 107.9(4) yes . . .
Pd2 N4 C21 111.2(4) yes . . .
C20 N4 C21 115.1(6) yes . . .
Pd3 N5 C34 107.8(4) yes . . .
Pd3 N5 C35 108.2(6) yes . . .
C34 N5 C35 113.9(7) yes . . .
Pd3 N6 C28 115.9(6) yes . . .
Pd3 N6 C29 109.3(6) yes . . .
C28 N6 C29 114.9(8) yes . . .
Pd4 N7 C43 106.7(4) yes . . .
Pd4 N7 C84 111.0(5) yes . . .
C43 N7 C84 113.4(7) yes . . .
Pd4 N8 C48 105.5(5) yes . . .
Pd4 N8 C49 113.6(7) yes . . .
C48 N8 C49 116.3(8) yes . . .
Pd5A N9A C56A 113(2) yes . . .
Pd5A N9A C57A 99.8(14) yes . . .
C56A N9A C57A 110(2) yes . . .
Pd5B N9B C56B 104.5(15) yes . . .
Pd5B N9B C57B 106.0(12) yes . . .
C56B N9B C57B 127(2) yes . . .
Pd5A N10A C62A 100.3(9) yes . . .
Pd5A N10A C63A 126.3(11) yes . . .
C62A N10A C63A 98.4(14) yes . . .
Pd5B N10B C62B 87.2(6) yes . . .
Pd5B N10B C63B 147.8(9) yes . . .
C62B N10B C63B 82.7(10) yes . . .
Pd6 N11 C70A 121(2) yes . . .
Pd6 N11 C70B 120(2) yes . . .
Pd6 N11 C71 102.8(7) yes . . .
C70A N11 C71 112(2) yes . . .
C70B N11 C71 118(2) yes . . .
Pd6 N12 C76 106.8(6) yes . . .
Pd6 N12 C77 118.0(7) yes . . .
C76 N12 C77 112.3(9) yes . . .
N1 C1 C2 119.3(8) yes . . .
N1 C1 C6 117.4(8) yes . . .
C2 C1 C6 122.6(9) yes . . .
N1S C1S C1T 178.2(9) yes . . .
C1 C2 C3 119.2(10) yes . . .
N2S C2S C2T 143(3) yes . . .
C2 C3 C4 118.9(10) yes . . .
N3S C3S C3T 172(3) yes . . .
C3 C4 C5 120.6(10) yes . . .
C4 C5 C6 119.8(9) yes . . .
N2 C6 C1 120.9(7) yes . . .
N2 C6 C5 120.0(6) yes . . .
C1 C6 C5 118.7(8) yes . . .
N2 C7 C8 114.6(6) yes . . .
C7 C8 C9 120.8(7) yes . . .
C7 C8 C13 119.9(7) yes . . .
C9 C8 C13 118.9(7) yes . . .
C8 C9 C10 120.6(7) yes . . .
C9 C10 C11 121.2(7) yes . . .
C10 C11 C12 118.0(7) yes . . .
C10 C11 C14 122.2(7) yes . . .
C12 C11 C14 119.8(6) yes . . .
C11 C12 C13 121.7(7) yes . . .
C8 C13 C12 119.6(8) yes . . .
N3 C14 C11 111.8(6) yes . . .
N3 C15 C16 122.9(7) yes . . .
N3 C15 C20 117.0(7) yes . . .
C16 C15 C20 120.1(7) yes . . .
C15 C16 C17 118.9(8) yes . . .
C16 C17 C18 121.6(9) yes . . .
C17 C18 C19 120.5(8) yes . . .
C18 C19 C20 119.9(8) yes . . .
N4 C20 C15 117.8(6) yes . . .
N4 C20 C19 123.5(7) yes . . .
C15 C20 C19 118.6(8) yes . . .
N4 C21 C22 112.6(6) yes . . .
C21 C22 C23 124.3(8) yes . . .
C21 C22 C27 115.5(7) yes . . .
C23 C22 C27 120.2(6) yes . . .
C22 C23 C24 121.3(8) yes . . .
C23 C24 C25 120.9(8) yes . . .
C24 C25 C26 118.1(7) yes . . .
C24 C25 C28 124.0(8) yes . . .
C26 C25 C28 118.0(8) yes . . .
C25 C26 C27 120.1(8) yes . . .
C22 C27 C26 119.3(8) yes . . .
N6 C28 C25 109.8(6) yes . . .
N6 C29 C30 119.2(8) yes . . .
N6 C29 C34 123.8(9) yes . . .
C30 C29 C34 117.0(9) yes . . .
C29 C30 C31 116.1(9) yes . . .
C30 C31 C32 122.8(10) yes . . .
C31 C32 C33 118.5(10) yes . . .
C32 C33 C34 117.0(10) yes . . .
N5 C34 C29 113.1(7) yes . . .
N5 C34 C33 118.4(7) yes . . .
C29 C34 C33 128.4(8) yes . . .
N5 C35 C36 113.5(7) yes . . .
C35 C36 C37 121.0(9) yes . . .
C35 C36 C41 119.5(9) yes . . .
C37 C36 C41 119.5(8) yes . . .
C36 C37 C38 120.0(9) yes . . .
C37 C38 C39 121.4(10) yes . . .
C38 C39 C40 118.0(9) yes . . .
C38 C39 C42 122.6(9) yes . . .
C40 C39 C42 119.3(9) yes . . .
C39 C40 C41 120.8(9) yes . . .
C36 C41 C40 120.4(9) yes . . .
N1 C42 C39 111.7(7) yes . . .
N7 C43 C44 121.3(6) yes . . .
N7 C43 C48 118.5(7) yes . . .
C44 C43 C48 120.0(7) yes . . .
C43 C44 C45 120.1(7) yes . . .
C44 C45 C46 119.3(8) yes . . .
C45 C46 C47 121.6(10) yes . . .
C46 C47 C48 119.1(8) yes . . .
N8 C48 C43 120.8(7) yes . . .
N8 C48 C47 119.8(7) yes . . .
C43 C48 C47 119.4(7) yes . . .
N8 C49 C50 111.5(8) yes . . .
C49 C50 C51 118.2(12) yes . . .
C49 C50 C55 122.7(12) yes . . .
C51 C50 C55 119.2(11) yes . . .
C50 C51 C52 120.0(14) yes . . .
C51 C52 C53 123.8(15) yes . . .
C52 C53 C54 114.8(12) yes . . .
C52 C53 C56A 134.7(18) yes . . .
C52 C53 C56B 111.2(17) yes . . .
C54 C53 C56A 110.5(17) yes . . .
C54 C53 C56B 134.0(17) yes . . .
C53 C54 C55 122.6(13) yes . . .
C50 C55 C54 119.5(13) yes . . .
N9A C56A C53 113(2) yes . . .
N9B C56B C53 107(2) yes . . .
N9A C57A C58A 120(2) yes . . .
N9A C57A C62A 120(2) yes . . .
C58A C57A C62A 120(2) yes . . .
N9B C57B C58B 115.3(19) yes . . .
N9B C57B C62B 111.0(16) yes . . .
C58B C57B C62B 133.7(19) yes . . .
C57A C58A C59A 128(2) yes . . .
C57B C58B C59B 123(2) yes . . .
C58A C59A C60A 115(2) yes . . .
C58B C59B C60B 110(2) yes . . .
C59A C60A C61A 119(2) yes . . .
C59B C60B C61B 124(2) yes . . .
C60A C61A C62A 129(2) yes . . .
C60B C61B C62B 133(2) yes . . .
N10A C62A C57A 121.0(15) yes . . .
N10A C62A C61A 128.0(19) yes . . .
C57A C62A C61A 110(2) yes . . .
N10B C62B C57B 125.2(12) yes . . .
N10B C62B C61B 137.7(15) yes . . .
C57B C62B C61B 95.7(16) yes . . .
N10A C63A C64A 118.8(18) yes . . .
N10B C63B C64B 92.7(12) yes . . .
C63A C64A C65A 118(2) yes . . .
C63A C64A C69A 126(2) yes . . .
C65A C64A C69A 116(2) yes . . .
C63B C64B C65B 125.9(17) yes . . .
C63B C64B C69B 119.5(17) yes . . .
C65B C64B C69B 114.1(18) yes . . .
C64A C65A C66A 120(2) yes . . .
C64B C65B C66B 122(2) yes . . .
C65A C66A C67A 123(2) yes . . .
C65B C66B C67B 119(2) yes . . .
C66A C67A C68A 116(2) yes . . .
C66A C67A C70A 118(3) yes . . .
C68A C67A C70A 124(2) yes . . .
C66B C67B C68B 118.7(19) yes . . .
C66B C67B C70B 118(3) yes . . .
C68B C67B C70B 122(3) yes . . .
C67A C68A C69A 120(2) yes . . .
C67B C68B C69B 122.1(18) yes . . .
C64A C69A C68A 124(2) yes . . .
C64B C69B C68B 123.9(18) yes . . .
N11 C70A C67A 95(3) yes . . .
N11 C70B C67B 129(4) yes . . .
N11 C71 C72 120.0(9) yes . . .
N11 C71 C76 124.0(9) yes . . .
C72 C71 C76 115.8(9) yes . . .
C71 C72 C73 118.0(11) yes . . .
C72 C73 C74 120.4(13) yes . . .
C73 C74 C75 120.3(12) yes . . .
C74 C75 C76 123.1(12) yes . . .
N12 C76 C71 114.3(9) yes . . .
N12 C76 C75 123.5(10) yes . . .
C71 C76 C75 122.2(10) yes . . .
N12 C77 C78 112.9(9) yes . . .
C77 C78 C79 120.7(9) yes . . .
C77 C78 C83 119.5(9) yes . . .
C79 C78 C83 119.6(8) yes . . .
C78 C79 C80 121.9(8) yes . . .
C79 C80 C81 118.0(9) yes . . .
C80 C81 C82 119.6(8) yes . . .
C80 C81 C84 118.2(8) yes . . .
C82 C81 C84 122.2(8) yes . . .
C81 C82 C83 123.0(9) yes . . .
C78 C83 C82 117.6(9) yes . . .
N7 C84 C81 115.1(7) yes . . .
Cl13 C85 C86 121.6(15) yes . . .
Cl13 C85 C90 121.8(16) yes . . .
C86 C85 C90 116.7(17) yes . . .
C85 C86 C87 122.0(19) yes . . .
C86 C87 C88 119.7(19) yes . . .
S1 C88 C87 118.8(17) yes . . .
S1 C88 C89 122.5(17) yes . . .
C87 C88 C89 119(2) yes . . .
C88 C89 C90 122.0(18) yes . . .
C85 C90 C89 120.8(18) yes . . .
Pd1 N1 H1 106.534 no . . .
C1 N1 H1 106.556 no . . .
C42 N1 H1 106.554 no . . .
Pd1 N2 H2 107.530 no . . .
C6 N2 H2 107.531 no . . .
C7 N2 H2 107.539 no . . .
Pd2 N3 H3 105.533 no . . .
C14 N3 H3 105.490 no . . .
C15 N3 H3 105.500 no . . .
Pd2 N4 H4 107.430 no . . .
C20 N4 H4 107.432 no . . .
C21 N4 H4 107.430 no . . .
Pd3 N5 H5 108.965 no . . .
C34 N5 H5 108.994 no . . .
C35 N5 H5 108.975 no . . .
Pd3 N6 H6 105.229 no . . .
C28 N6 H6 105.228 no . . .
C29 N6 H6 105.230 no . . .
Pd4 N7 H7 108.536 no . . .
C43 N7 H7 108.522 no . . .
C84 N7 H7 108.516 no . . .
Pd4 N8 H8 106.975 no . . .
C48 N8 H8 106.961 no . . .
C49 N8 H8 106.953 no . . .
Pd5A N9A H9A 111.152 no . . .
C56A N9A H9A 111.158 no . . .
C57A N9A H9A 111.156 no . . .
Pd5B N9B H9B 105.958 no . . .
C56B N9B H9B 105.939 no . . .
C57B N9B H9B 105.950 no . . .
Pd5A N10A H10A 109.890 no . . .
C62A N10A H10A 109.908 no . . .
C63A N10A H10A 109.910 no . . .
Pd5B N10B H10B 106.076 no . . .
C62B N10B H10B 106.079 no . . .
C63B N10B H10B 106.092 no . . .
Pd6 N11 H11A 106.848 no . . .
Pd6 N11 H11B 105.039 no . . .
C70A N11 H11A 106.854 no . . .
C70B N11 H11B 105.039 no . . .
C71 N11 H11A 106.854 no . . .
C71 N11 H11B 105.039 no . . .
Pd6 N12 H12 106.381 no . . .
C76 N12 H12 106.364 no . . .
C77 N12 H12 106.342 no . . .
C1S C1T H1A 109.454 no . . .
C1S C1T H1B 109.459 no . . .
C1S C1T H1C 109.481 no . . .
H1A C1T H1B 109.497 no . . .
H1A C1T H1C 109.466 no . . .
H1B C1T H1C 109.471 no . . .
C1 C2 H2A 120.394 no . . .
C3 C2 H2A 120.370 no . . .
C2S C2T H2B 109.482 no . . .
C2S C2T H2C 109.473 no . . .
C2S C2T H2D 109.484 no . . .
H2B C2T H2C 109.465 no . . .
H2B C2T H2D 109.460 no . . .
H2C C2T H2D 109.463 no . . .
C2 C3 H3A 120.569 no . . .
C4 C3 H3A 120.571 no . . .
C3S C3T H3B 109.480 no . . .
C3S C3T H3C 109.441 no . . .
C3S C3T H3D 109.488 no . . .
H3B C3T H3C 109.453 no . . .
H3B C3T H3D 109.489 no . . .
H3C C3T H3D 109.475 no . . .
C3 C4 H4A 119.723 no . . .
C5 C4 H4A 119.711 no . . .
C4 C5 H5A 120.079 no . . .
C6 C5 H5A 120.082 no . . .
N2 C7 H7A 108.639 no . . .
N2 C7 H7B 108.612 no . . .
C8 C7 H7A 108.639 no . . .
C8 C7 H7B 108.611 no . . .
H7A C7 H7B 107.548 no . . .
C8 C9 H9 119.691 no . . .
C10 C9 H9 119.689 no . . .
C9 C10 H10 119.416 no . . .
C11 C10 H10 119.418 no . . .
C11 C12 H12A 119.162 no . . .
C13 C12 H12A 119.150 no . . .
C8 C13 H13 120.179 no . . .
C12 C13 H13 120.175 no . . .
N3 C14 H14A 109.237 no . . .
N3 C14 H14B 109.265 no . . .
C11 C14 H14A 109.234 no . . .
C11 C14 H14B 109.244 no . . .
H14A C14 H14B 107.937 no . . .
C15 C16 H16 120.573 no . . .
C17 C16 H16 120.534 no . . .
C16 C17 H17 119.176 no . . .
C18 C17 H17 119.196 no . . .
C17 C18 H18 119.754 no . . .
C19 C18 H18 119.735 no . . .
C18 C19 H19 120.048 no . . .
C20 C19 H19 120.018 no . . .
N4 C21 H21A 109.092 no . . .
N4 C21 H21B 109.061 no . . .
C22 C21 H21A 109.072 no . . .
C22 C21 H21B 109.071 no . . .
H21A C21 H21B 107.813 no . . .
C22 C23 H23 119.354 no . . .
C24 C23 H23 119.382 no . . .
C23 C24 H24 119.530 no . . .
C25 C24 H24 119.542 no . . .
C25 C26 H26 119.939 no . . .
C27 C26 H26 119.933 no . . .
C22 C27 H27 120.344 no . . .
C26 C27 H27 120.336 no . . .
N6 C28 H28A 109.701 no . . .
N6 C28 H28B 109.701 no . . .
C25 C28 H28A 109.694 no . . .
C25 C28 H28B 109.698 no . . .
H28A C28 H28B 108.185 no . . .
C29 C30 H30 121.946 no . . .
C31 C30 H30 121.986 no . . .
C30 C31 H31 118.582 no . . .
C32 C31 H31 118.596 no . . .
C31 C32 H32 120.767 no . . .
C33 C32 H32 120.780 no . . .
C32 C33 H33 121.478 no . . .
C34 C33 H33 121.519 no . . .
N5 C35 H35A 108.876 no . . .
N5 C35 H35B 108.883 no . . .
C36 C35 H35A 108.867 no . . .
C36 C35 H35B 108.889 no . . .
H35A C35 H35B 107.717 no . . .
C36 C37 H37 120.018 no . . .
C38 C37 H37 119.983 no . . .
C37 C38 H38 119.332 no . . .
C39 C38 H38 119.314 no . . .
C39 C40 H40 119.607 no . . .
C41 C40 H40 119.628 no . . .
C36 C41 H41 119.823 no . . .
C40 C41 H41 119.825 no . . .
N1 C42 H42A 109.259 no . . .
N1 C42 H42B 109.280 no . . .
C39 C42 H42A 109.266 no . . .
C39 C42 H42B 109.286 no . . .
H42A C42 H42B 107.950 no . . .
C43 C44 H44 119.952 no . . .
C45 C44 H44 119.923 no . . .
C44 C45 H45 120.370 no . . .
C46 C45 H45 120.359 no . . .
C45 C46 H46 119.189 no . . .
C47 C46 H46 119.180 no . . .
C46 C47 H47 120.441 no . . .
C48 C47 H47 120.454 no . . .
N8 C49 H49A 109.315 no . . .
N8 C49 H49B 109.300 no . . .
C50 C49 H49A 109.330 no . . .
C50 C49 H49B 109.350 no . . .
H49A C49 H49B 107.966 no . . .
C50 C51 H51 120.003 no . . .
C52 C51 H51 120.020 no . . .
C51 C52 H52 118.130 no . . .
C53 C52 H52 118.089 no . . .
C53 C54 H54 118.686 no . . .
C55 C54 H54 118.701 no . . .
C50 C55 H55 120.248 no . . .
C54 C55 H55 120.261 no . . .
N9A C56A H56A 108.918 no . . .
N9A C56A H56B 108.934 no . . .
C53 C56A H56A 108.963 no . . .
C53 C56A H56B 108.925 no . . .
H56A C56A H56B 107.741 no . . .
N9B C56B H56C 110.297 no . . .
N9B C56B H56D 110.292 no . . .
C53 C56B H56C 110.305 no . . .
C53 C56B H56D 110.285 no . . .
H56C C56B H56D 108.545 no . . .
C57A C58A H58A 116.182 no . . .
C59A C58A H58A 116.164 no . . .
C57B C58B H58B 118.604 no . . .
C59B C58B H58B 118.588 no . . .
C58A C59A H59A 122.660 no . . .
C60A C59A H59A 122.622 no . . .
C58B C59B H59B 124.924 no . . .
C60B C59B H59B 124.914 no . . .
C59A C60A H60A 120.561 no . . .
C61A C60A H60A 120.573 no . . .
C59B C60B H60B 117.946 no . . .
C61B C60B H60B 117.934 no . . .
C60A C61A H61A 115.676 no . . .
C62A C61A H61A 115.647 no . . .
C60B C61B H61B 113.293 no . . .
C62B C61B H61B 113.303 no . . .
N10A C63A H63A 107.612 no . . .
N10A C63A H63B 107.609 no . . .
C64A C63A H63A 107.622 no . . .
C64A C63A H63B 107.617 no . . .
H63A C63A H63B 107.038 no . . .
N10B C63B H63C 113.148 no . . .
N10B C63B H63D 113.177 no . . .
C64B C63B H63C 113.157 no . . .
C64B C63B H63D 113.177 no . . .
H63C C63B H63D 110.517 no . . .
C64A C65A H65A 119.941 no . . .
C66A C65A H65A 119.947 no . . .
C64B C65B H65B 118.872 no . . .
C66B C65B H65B 118.888 no . . .
C65A C66A H66A 118.729 no . . .
C67A C66A H66A 118.706 no . . .
C65B C66B H66B 120.511 no . . .
C67B C66B H66B 120.560 no . . .
C67A C68A H68A 119.812 no . . .
C69A C68A H68A 119.796 no . . .
C67B C68B H68B 118.946 no . . .
C69B C68B H68B 118.946 no . . .
C64A C69A H69A 117.758 no . . .
C68A C69A H69A 117.782 no . . .
C64B C69B H69B 118.074 no . . .
C68B C69B H69B 118.055 no . . .
N11 C70A H70A 112.797 no . . .
N11 C70A H70B 112.789 no . . .
C67A C70A H70A 112.775 no . . .
C67A C70A H70B 112.805 no . . .
H70A C70A H70B 110.245 no . . .
N11 C70B H70C 105.080 no . . .
N11 C70B H70D 105.057 no . . .
C67B C70B H70C 105.079 no . . .
C67B C70B H70D 105.068 no . . .
H70C C70B H70D 105.878 no . . .
C71 C72 H72 120.977 no . . .
C73 C72 H72 120.980 no . . .
C72 C73 H73 119.774 no . . .
C74 C73 H73 119.787 no . . .
C73 C74 H74 119.850 no . . .
C75 C74 H74 119.826 no . . .
C74 C75 H75 118.439 no . . .
C76 C75 H75 118.435 no . . .
N12 C77 H77A 109.009 no . . .
N12 C77 H77B 109.037 no . . .
C78 C77 H77A 108.999 no . . .
C78 C77 H77B 109.002 no . . .
H77A C77 H77B 107.766 no . . .
C78 C79 H79 119.060 no . . .
C80 C79 H79 119.037 no . . .
C79 C80 H80 121.008 no . . .
C81 C80 H80 120.987 no . . .
C81 C82 H82 118.502 no . . .
C83 C82 H82 118.503 no . . .
C78 C83 H83 121.178 no . . .
C82 C83 H83 121.179 no . . .
N7 C84 H84A 108.500 no . . .
N7 C84 H84B 108.506 no . . .
C81 C84 H84A 108.502 no . . .
C81 C84 H84B 108.503 no . . .
H84A C84 H84B 107.512 no . . .
C85 C86 H86 119.024 no . . .
C87 C86 H86 119.020 no . . .
C86 C87 H87 120.159 no . . .
C88 C87 H87 120.157 no . . .
C88 C89 H89 119.017 no . . .
C90 C89 H89 119.007 no . . .
C85 C90 H90 119.600 no . . .
C89 C90 H90 119.594 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 2.307(2) yes . .
Pd1 Cl2 2.300(2) yes . .
Pd1 N1 2.045(7) yes . .
Pd1 N2 2.050(6) yes . .
Pd2 Cl3 2.3096(15) yes . .
Pd2 Cl4 2.318(2) yes . .
Pd2 N3 2.052(7) yes . .
Pd2 N4 2.032(5) yes . .
Pd3 Cl5 2.302(3) yes . .
Pd3 Cl6 2.288(3) yes . .
Pd3 N5 2.042(8) yes . .
Pd3 N6 2.014(8) yes . .
Pd4 Cl7 2.295(2) yes . .
Pd4 Cl8 2.304(2) yes . .
Pd4 N7 2.058(6) yes . .
Pd4 N8 2.070(8) yes . .
Pd5A Cl1A 2.264(15) yes . .
Pd5A Cl9A 2.260(9) yes . .
Pd5A N9A 2.06(2) yes . .
Pd5A N10A 2.061(12) yes . .
Pd5B Cl1B 2.290(12) yes . .
Pd5B Cl9B 2.287(9) yes . .
Pd5B N9B 1.987(18) yes . .
Pd5B N10B 2.145(10) yes . .
Pd6 Cl11 2.273(4) yes . .
Pd6 Cl12 2.257(4) yes . .
Pd6 N11 2.052(10) yes . .
Pd6 N12 2.024(9) yes . .
Cl13 C85 1.64(2) yes . .
S1 O1 1.86(4) yes . .
S1 O2 1.53(4) yes . .
S1 O3 1.57(4) yes . .
S1 C88 1.81(3) yes . .
N1 C1 1.492(11) yes . .
N1 C42 1.500(10) yes . .
N1S C1S 1.134(12) yes . .
N2 C6 1.480(10) yes . .
N2 C7 1.491(10) yes . .
N2S C2S 1.17(4) yes . .
N3 C14 1.498(10) yes . .
N3 C15 1.462(9) yes . .
N3S C3S 1.13(4) yes . .
N4 C20 1.449(11) yes . .
N4 C21 1.502(10) yes . .
N5 C34 1.596(10) yes . .
N5 C35 1.546(9) yes . .
N6 C28 1.557(11) yes . .
N6 C29 1.457(13) yes . .
N7 C43 1.458(10) yes . .
N7 C84 1.509(11) yes . .
N8 C48 1.459(11) yes . .
N8 C49 1.510(13) yes . .
N9A C56A 1.51(3) yes . .
N9A C57A 1.51(3) yes . .
N9B C56B 1.50(3) yes . .
N9B C57B 1.44(3) yes . .
N10A C62A 1.53(3) yes . .
N10A C63A 1.51(2) yes . .
N10B C62B 1.80(2) yes . .
N10B C63B 1.409(19) yes . .
N11 C70A 1.50(3) yes . .
N11 C70B 1.51(3) yes . .
N11 C71 1.406(14) yes . .
N12 C76 1.458(14) yes . .
N12 C77 1.468(14) yes . .
C1 C2 1.418(14) yes . .
C1 C6 1.294(11) yes . .
C1S C1T 1.470(12) yes . .
C2 C3 1.359(16) yes . .
C2S C2T 1.55(3) yes . .
C3 C4 1.451(17) yes . .
C3S C3T 1.51(4) yes . .
C4 C5 1.306(14) yes . .
C5 C6 1.483(12) yes . .
C7 C8 1.503(12) yes . .
C8 C9 1.403(12) yes . .
C8 C13 1.394(11) yes . .
C9 C10 1.387(11) yes . .
C10 C11 1.383(10) yes . .
C11 C12 1.403(12) yes . .
C11 C14 1.494(11) yes . .
C12 C13 1.391(12) yes . .
C15 C16 1.370(12) yes . .
C15 C20 1.409(10) yes . .
C16 C17 1.398(13) yes . .
C17 C18 1.353(13) yes . .
C18 C19 1.360(14) yes . .
C19 C20 1.412(11) yes . .
C21 C22 1.535(9) yes . .
C22 C23 1.344(12) yes . .
C22 C27 1.399(12) yes . .
C23 C24 1.365(10) yes . .
C24 C25 1.413(12) yes . .
C25 C26 1.383(13) yes . .
C25 C28 1.495(10) yes . .
C26 C27 1.411(10) yes . .
C29 C30 1.484(15) yes . .
C29 C34 1.255(12) yes . .
C30 C31 1.313(16) yes . .
C31 C32 1.415(15) yes . .
C32 C33 1.348(16) yes . .
C33 C34 1.338(14) yes . .
C35 C36 1.503(13) yes . .
C36 C37 1.377(15) yes . .
C36 C41 1.371(13) yes . .
C37 C38 1.396(14) yes . .
C38 C39 1.373(14) yes . .
C39 C40 1.390(15) yes . .
C39 C42 1.488(13) yes . .
C40 C41 1.395(14) yes . .
C43 C44 1.435(11) yes . .
C43 C48 1.352(11) yes . .
C44 C45 1.349(13) yes . .
C45 C46 1.409(12) yes . .
C46 C47 1.353(14) yes . .
C47 C48 1.432(13) yes . .
C49 C50 1.488(16) yes . .
C50 C51 1.39(2) yes . .
C50 C55 1.384(19) yes . .
C51 C52 1.30(2) yes . .
C52 C53 1.40(2) yes . .
C53 C54 1.40(2) yes . .
C53 C56A 1.55(3) yes . .
C53 C56B 1.52(2) yes . .
C54 C55 1.341(17) yes . .
C57A C58A 1.39(3) yes . .
C57A C62A 1.44(3) yes . .
C57B C58B 1.34(3) yes . .
C57B C62B 1.55(3) yes . .
C58A C59A 1.36(4) yes . .
C58B C59B 1.39(4) yes . .
C59A C60A 1.38(4) yes . .
C59B C60B 1.45(3) yes . .
C60A C61A 1.39(4) yes . .
C60B C61B 1.32(3) yes . .
C61A C62A 1.42(3) yes . .
C61B C62B 1.49(3) yes . .
C63A C64A 1.52(3) yes . .
C63B C64B 1.54(3) yes . .
C64A C65A 1.42(3) yes . .
C64A C69A 1.35(3) yes . .
C64B C65B 1.38(3) yes . .
C64B C69B 1.43(3) yes . .
C65A C66A 1.34(3) yes . .
C65B C66B 1.45(3) yes . .
C66A C67A 1.38(3) yes . .
C66B C67B 1.39(3) yes . .
C67A C68A 1.43(3) yes . .
C67A C70A 1.53(5) yes . .
C67B C68B 1.35(3) yes . .
C67B C70B 1.54(5) yes . .
C68A C69A 1.31(3) yes . .
C68B C69B 1.34(3) yes . .
C71 C72 1.462(17) yes . .
C71 C76 1.377(14) yes . .
C72 C73 1.483(18) yes . .
C73 C74 1.334(19) yes . .
C74 C75 1.326(19) yes . .
C75 C76 1.391(16) yes . .
C77 C78 1.489(14) yes . .
C78 C79 1.379(14) yes . .
C78 C83 1.415(13) yes . .
C79 C80 1.441(11) yes . .
C80 C81 1.390(11) yes . .
C81 C82 1.388(14) yes . .
C81 C84 1.486(11) yes . .
C82 C83 1.411(14) yes . .
C85 C86 1.41(3) yes . .
C85 C90 1.38(3) yes . .
C86 C87 1.38(3) yes . .
C87 C88 1.40(3) yes . .
C88 C89 1.36(3) yes . .
C89 C90 1.39(3) yes . .
N1 H1 1.000 no . .
N2 H2 1.000 no . .
N3 H3 1.000 no . .
N4 H4 1.000 no . .
N5 H5 1.000 no . .
N6 H6 1.000 no . .
N7 H7 1.000 no . .
N8 H8 1.000 no . .
N9A H9A 1.000 no . .
N9B H9B 1.000 no . .
N10A H10A 1.000 no . .
N10B H10B 1.000 no . .
N11 H11A 1.000 no . .
N11 H11B 1.000 no . .
N12 H12 1.000 no . .
C1T H1A 0.980 no . .
C1T H1B 0.980 no . .
C1T H1C 0.980 no . .
C2 H2A 0.950 no . .
C2T H2B 0.980 no . .
C2T H2C 0.980 no . .
C2T H2D 0.980 no . .
C3 H3A 0.950 no . .
C3T H3B 0.980 no . .
C3T H3C 0.980 no . .
C3T H3D 0.980 no . .
C4 H4A 0.950 no . .
C5 H5A 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C12 H12A 0.950 no . .
C13 H13 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C49 H49A 0.990 no . .
C49 H49B 0.990 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56A H56A 0.990 no . .
C56A H56B 0.990 no . .
C56B H56C 0.990 no . .
C56B H56D 0.990 no . .
C58A H58A 0.950 no . .
C58B H58B 0.950 no . .
C59A H59A 0.950 no . .
C59B H59B 0.950 no . .
C60A H60A 0.950 no . .
C60B H60B 0.950 no . .
C61A H61A 0.950 no . .
C61B H61B 0.950 no . .
C63A H63A 0.990 no . .
C63A H63B 0.990 no . .
C63B H63C 0.990 no . .
C63B H63D 0.990 no . .
C65A H65A 0.950 no . .
C65B H65B 0.950 no . .
C66A H66A 0.950 no . .
C66B H66B 0.950 no . .
C68A H68A 0.950 no . .
C68B H68B 0.950 no . .
C69A H69A 0.950 no . .
C69B H69B 0.950 no . .
C70A H70A 0.990 no . .
C70A H70B 0.990 no . .
C70B H70C 0.990 no . .
C70B H70D 0.990 no . .
C72 H72 0.950 no . .
C73 H73 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C77 H77A 0.990 no . .
C77 H77B 0.990 no . .
C79 H79 0.950 no . .
C80 H80 0.950 no . .
C82 H82 0.950 no . .
C83 H83 0.950 no . .
C84 H84A 0.990 no . .
C84 H84B 0.990 no . .
C86 H86 0.950 no . .
C87 H87 0.950 no . .
C89 H89 0.950 no . .
C90 H90 0.950 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 3.265(8) no . .
Pd1 C40 3.311(8) no . .
Pd2 C11 3.331(8) no . .
Pd2 C12 3.525(9) no . .
Pd3 C25 3.337(8) no . .
Pd3 C26 3.599(8) no . .
Pd4 C50 3.216(13) no . .
Pd4 C51 3.245(14) no . .
Pd5A C64A 3.55(2) no . .
Pd5A C65A 3.55(2) no . .
Pd5B C64B 3.37(2) no . .
Pd5B C65B 3.32(2) no . .
Pd6 C67A 3.18(2) no . .
Pd6 C68A 3.38(2) no . .
Pd6 C78 3.462(10) no . .
Cl1 C42 3.505(10) no . .
Cl1B C56B 3.30(3) no . .
Cl2 C7 3.408(9) no . .
Cl3 C14 3.569(8) no . .
Cl4 C21 3.441(8) no . .
Cl5 C35 3.495(11) no . .
Cl6 C28 3.404(12) no . .
Cl7 C84 3.446(10) no . .
Cl8 C49 3.488(13) no . .
Cl9A C63A 3.57(2) no . .
Cl11 C77 3.502(13) no . .
Cl12 C66A 3.41(2) no . .
Cl12 C67A 3.05(2) no . .
Cl12 C68A 3.05(2) no . .
Cl12 C69A 3.42(3) no . .
O1 C87 3.59(4) no . .
O2 C87 3.00(5) no . .
O3 C89 3.38(4) no . .
N1 C38 3.295(11) no . .
N1 C40 3.294(11) no . .
N2 C9 3.440(10) no . .
N2 C13 3.223(11) no . .
N3 C10 3.255(10) no . .
N3 C12 3.389(11) no . .
N4 C23 3.386(9) no . .
N4 C27 3.263(9) no . .
N5 C37 3.439(12) no . .
N5 C41 3.295(11) no . .
N6 C24 3.244(10) no . .
N6 C26 3.422(10) no . .
N7 C80 3.209(9) no . .
N7 C82 3.480(11) no . .
N8 C51 3.295(17) no . .
N8 C55 3.322(15) no . .
N9A C52 3.49(3) no . .
N9A C54 3.38(2) no . .
N9B C52 3.20(2) no . .
N9B C54 3.37(2) no . .
N9B C61B 3.59(3) no . .
N10A C65A 3.30(2) no . .
N10A C69A 3.56(3) no . .
N10B C65B 2.69(2) no . .
N10B C69B 3.361(19) no . .
N11 C66A 3.03(2) no . .
N11 C66B 3.52(3) no . .
N11 C68A 3.23(3) no . .
N11 C68B 3.56(2) no . .
N11 C78 3.590(14) no . .
N12 C79 3.300(12) no . .
N12 C83 3.356(13) no . .
C1 C4 2.754(14) no . .
C1 C7 3.411(13) no . .
C1 C38 3.351(12) no . .
C1 C39 3.129(11) no . .
C2 C5 2.773(14) no . .
C2 C42 3.095(14) no . .
C3 C6 2.783(14) no . .
C5 C7 3.276(13) no . .
C5 C8 3.183(12) no . .
C5 C9 3.226(12) no . .
C6 C8 3.148(11) no . .
C6 C9 3.541(11) no . .
C6 C42 3.501(10) no . .
C8 C11 2.818(11) no . .
C9 C12 2.760(10) no . .
C10 C13 2.783(12) no . .
C10 C15 3.298(11) no . .
C10 C21 3.583(11) no . .
C11 C15 3.128(10) no . .
C14 C16 3.095(12) no . .
C14 C20 3.567(10) no . .
C15 C18 2.769(11) no . .
C15 C21 3.439(11) no . .
C16 C19 2.777(12) no . .
C17 C20 2.753(13) no . .
C19 C21 3.275(12) no . .
C19 C22 3.197(13) no . .
C19 C23 3.140(11) no . .
C20 C22 3.084(11) no . .
C20 C23 3.403(10) no . .
C22 C25 2.791(9) no . .
C23 C26 2.766(12) no . .
C24 C27 2.756(12) no . .
C24 C29 3.237(10) no . .
C24 C35 3.553(13) no . .
C25 C29 3.123(11) no . .
C28 C30 3.113(15) no . .
C28 C34 3.564(11) no . .
C29 C32 2.738(15) no . .
C29 C35 3.404(12) no . .
C30 C33 2.773(16) no . .
C31 C34 2.631(12) no . .
C33 C35 3.235(14) no . .
C33 C36 3.328(13) no . .
C33 C37 3.246(12) no . .
C34 C36 3.324(10) no . .
C36 C39 2.799(13) no . .
C37 C40 2.754(14) no . .
C38 C41 2.750(14) no . .
C43 C46 2.758(14) no . .
C43 C49 3.539(12) no . .
C43 C81 3.075(11) no . .
C43 C82 3.516(12) no . .
C44 C47 2.778(11) no . .
C44 C81 3.165(12) no . .
C44 C82 3.295(12) no . .
C44 C84 3.239(13) no . .
C45 C48 2.790(12) no . .
C47 C49 3.151(15) no . .
C48 C50 3.156(15) no . .
C48 C55 3.429(15) no . .
C48 C84 3.415(12) no . .
C50 C53 2.779(17) no . .
C51 C54 2.72(2) no . .
C52 C55 2.72(2) no . .
C53 C57A 3.24(3) no . .
C53 C57B 3.04(2) no . .
C53 C58A 3.29(3) no . .
C53 C58B 3.20(3) no . .
C54 C57A 3.48(3) no . .
C54 C57B 3.43(2) no . .
C54 C58A 3.19(3) no . .
C54 C58B 3.35(2) no . .
C55 C84 3.571(15) no . .
C56A C58A 3.18(4) no . .
C56A C62A 3.39(4) no . .
C56B C58B 3.36(4) no . .
C56B C62B 3.48(3) no . .
C57A C60A 2.79(3) no . .
C57A C63A 3.52(3) no . .
C57B C60B 2.62(3) no . .
C57B C63B 3.54(3) no . .
C58A C61A 2.62(3) no . .
C58B C61B 2.67(3) no . .
C59A C62A 2.94(4) no . .
C59B C62B 3.16(3) no . .
C61A C63A 2.96(3) no . .
C61B C63B 2.99(3) no . .
C62A C64A 3.10(3) no . .
C62A C69A 3.51(3) no . .
C62B C64B 2.82(3) no . .
C62B C69B 3.39(3) no . .
C64A C67A 2.80(3) no . .
C64B C67B 2.86(3) no . .
C65A C68A 2.73(3) no . .
C65B C68B 2.75(3) no . .
C66A C69A 2.70(3) no . .
C66B C69B 2.74(3) no . .
C67A C71 3.56(2) no . .
C70A C72 3.04(4) no . .
C70A C76 3.45(3) no . .
C70A C78 3.56(5) no . .
C70A C83 3.55(5) no . .
C70B C72 3.12(4) no . .
C70B C76 3.55(4) no . .
C71 C74 2.850(16) no . .
C71 C77 3.390(15) no . .
C71 C78 3.440(13) no . .
C71 C79 3.593(12) no . .
C72 C75 2.758(18) no . .
C73 C76 2.760(18) no . .
C75 C77 3.099(17) no . .
C75 C79 3.504(12) no . .
C76 C78 2.932(13) no . .
C76 C79 3.175(13) no . .
C78 C81 2.825(12) no . .
C79 C82 2.753(13) no . .
C80 C83 2.843(14) no . .
C85 C88 2.82(3) no . .
C86 C89 2.73(3) no . .
C87 C90 2.77(3) no . .
Pd1 N1S 3.561(8) no . 3_767
Pd2 Pd2 3.4252(9) no . 3_667
Pd2 Cl4 3.351(2) no . 3_667
Pd4 C27 3.600(9) no . .
Cl1 N5 3.247(7) no . 3_766
Cl1 C1S 3.501(8) no . 3_767
Cl1 C33 3.580(11) no . 3_766
Cl1 C34 3.450(7) no . 3_766
Cl1B O1W 3.40(3) no . .
Cl2 N2 3.225(6) no . 3_767
Cl2 C90 3.451(19) no . 3_767
Cl3 N4 3.300(7) no . 3_667
Cl3 N6 3.151(6) no . 1_556
Cl3 C1T 3.494(9) no . .
Cl3 C28 3.600(7) no . 1_556
Cl4 Pd2 3.351(2) no . 3_667
Cl4 N3 3.425(7) no . 3_667
Cl4 N7 3.290(7) no . .
Cl4 C15 3.415(8) no . 3_667
Cl4 C20 3.477(7) no . 3_667
Cl4 C80 3.596(9) no . .
Cl6 C19 3.561(9) no . 3_666
Cl6 C75 3.519(13) no . 1_554
Cl7 N3 3.238(6) no . 3_667
Cl7 C14 3.391(8) no . 3_667
Cl7 C30 3.599(10) no . 3_666
Cl9A O1W 3.45(3) no . 4_565
Cl9A N11 3.298(14) no . 4_564
Cl9A C71 3.413(12) no . 4_564
Cl9A C72 3.409(16) no . 4_564
Cl9B N11 3.179(14) no . 4_564
Cl9B C71 3.399(12) no . 4_564
Cl9B C72 3.223(15) no . 4_564
Cl11 C2 3.537(11) no . 3_767
Cl12 N10A 3.068(12) no . 4_565
Cl12 N10B 3.260(10) no . 4_565
Cl12 C62A 3.57(2) no . 4_565
Cl12 C63B 3.53(2) no . 4_565
O1W Cl1B 3.40(3) no . .
O1W Cl9A 3.45(3) no . 4_564
O1W N9B 3.26(4) no . .
O1 C4 3.56(4) no . .
O2W N12 3.110(17) no . 1_554
O3 C14 3.41(3) no . .
N1 N1S 2.986(10) no . 3_767
N1 C1S 3.564(11) no . 3_767
N1S Pd1 3.561(8) no . 3_767
N1S N1 2.986(10) no . 3_767
N1S C1 3.420(12) no . 3_767
N1S C45 3.564(11) no . .
N1S C77 3.572(13) no . .
N1S C78 3.372(13) no . .
N1S C83 3.389(12) no . .
N2 Cl2 3.225(6) no . 3_767
N2S C82 3.56(4) no . .
N3 Cl4 3.425(7) no . 3_667
N3 Cl7 3.238(6) no . 3_667
N4 Cl3 3.300(7) no . 3_667
N5 Cl1 3.247(7) no . 3_766
N6 Cl3 3.151(6) no . 1_554
N7 Cl4 3.290(7) no . .
N8 C27 3.441(13) no . .
N9B O1W 3.26(4) no . .
N10A Cl12 3.068(12) no . 4_564
N10B Cl12 3.260(10) no . 4_564
N11 Cl9A 3.298(14) no . 4_565
N11 Cl9B 3.179(14) no . 4_565
N12 O2W 3.110(17) no . 1_556
C1 N1S 3.420(12) no . 3_767
C1S Cl1 3.501(8) no . 3_767
C1S N1 3.564(11) no . 3_767
C1S C78 3.374(13) no . .
C1S C79 3.502(13) no . .
C1T Cl3 3.494(9) no . .
C1T C79 3.499(12) no . .
C2 Cl11 3.537(11) no . 3_767
C2S C82 3.58(4) no . .
C2T C4 3.48(2) no . 3_767
C2T C5 3.55(2) no . 3_767
C2T C45 3.48(2) no . .
C4 O1 3.56(4) no . .
C4 C2T 3.48(2) no . 3_767
C5 C2T 3.55(2) no . 3_767
C5 C89 3.485(19) no . .
C14 Cl7 3.391(8) no . 3_667
C14 O3 3.41(3) no . .
C15 Cl4 3.415(8) no . 3_667
C17 C80 3.515(14) no . 3_667
C19 Cl6 3.561(9) no . 3_666
C20 Cl4 3.477(7) no . 3_667
C26 C28 3.319(12) no . 3_666
C27 Pd4 3.600(9) no . .
C27 N8 3.441(13) no . .
C28 Cl3 3.600(7) no . 1_554
C28 C26 3.319(12) no . 3_666
C30 Cl7 3.599(10) no . 3_666
C32 C85 3.44(2) no . 1_554
C32 C89 3.292(19) no . 1_554
C32 C90 3.22(2) no . 1_554
C33 Cl1 3.580(11) no . 3_766
C33 C85 3.59(2) no . 1_554
C33 C90 3.45(2) no . 1_554
C34 Cl1 3.450(7) no . 3_766
C45 N1S 3.564(11) no . .
C45 C2T 3.48(2) no . .
C49 C75 3.440(13) no . 1_554
C62A Cl12 3.57(2) no . 4_564
C63B Cl12 3.53(2) no . 4_564
C71 Cl9A 3.413(12) no . 4_565
C71 Cl9B 3.399(12) no . 4_565
C72 Cl9A 3.409(16) no . 4_565
C72 Cl9B 3.223(15) no . 4_565
C75 Cl6 3.519(13) no . 1_556
C75 C49 3.440(13) no . 1_556
C77 N1S 3.572(13) no . .
C78 N1S 3.372(13) no . .
C78 C1S 3.374(13) no . .
C79 C1S 3.502(13) no . .
C79 C1T 3.499(12) no . .
C80 Cl4 3.596(9) no . .
C80 C17 3.515(14) no . 3_667
C82 N2S 3.56(4) no . .
C82 C2S 3.58(4) no . .
C83 N1S 3.389(12) no . .
C85 C32 3.44(2) no . 1_556
C85 C33 3.59(2) no . 1_556
C89 C5 3.485(19) no . .
C89 C32 3.292(19) no . 1_556
C90 Cl2 3.451(19) no . 3_767
C90 C32 3.22(2) no . 1_556
C90 C33 3.45(2) no . 1_556
Pd1 H7A 3.0705 no . .
Pd1 H7B 2.9714 no . .
Pd1 H40 3.1338 no . .
Pd1 H42A 3.2509 no . .
Pd2 H12A 3.4171 no . .
Pd2 H14A 3.2388 no . .
Pd2 H21A 3.1061 no . .
Pd2 H21B 2.9592 no . .
Pd3 H26 3.5318 no . .
Pd3 H28A 3.2154 no . .
Pd3 H35A 2.8482 no . .
Pd3 H35B 3.1800 no . .
Pd4 H49B 3.2452 no . .
Pd4 H51 3.0636 no . .
Pd4 H84A 3.0825 no . .
Pd4 H84B 2.9957 no . .
Pd5A H56A 2.9879 no . .
Pd5A H56B 3.2065 no . .
Pd5A H65A 3.3560 no . .
Pd5B H56C 2.9354 no . .
Pd5B H56D 2.8207 no . .
Pd5B H65B 3.0574 no . .
Pd6 H68A 3.1810 no . .
Pd6 H70B 3.2698 no . .
Pd6 H70D 3.2184 no . .
Pd6 H77B 3.1191 no . .
Pd6 H83 3.3721 no . .
Cl1 H1 3.0528 no . .
Cl1 H40 2.9827 no . .
Cl1 H42A 3.0322 no . .
Cl1A H9A 3.2519 no . .
Cl1A H56A 3.2981 no . .
Cl1B H9B 3.0222 no . .
Cl1B H56C 2.7103 no . .
Cl2 H2 2.9723 no . .
Cl2 H7B 2.7914 no . .
Cl3 H3 2.9381 no . .
Cl3 H12A 3.4775 no . .
Cl3 H14A 3.0896 no . .
Cl4 H4 3.0056 no . .
Cl4 H21B 2.8243 no . .
Cl5 H5 2.9687 no . .
Cl5 H35A 2.9071 no . .
Cl6 H6 3.0841 no . .
Cl6 H26 3.1436 no . .
Cl6 H28A 2.8732 no . .
Cl7 H7 2.9786 no . .
Cl7 H84B 2.8487 no . .
Cl8 H8 3.0406 no . .
Cl8 H49B 3.0146 no . .
Cl8 H51 2.9037 no . .
Cl9A H10A 2.7980 no . .
Cl9A H63A 3.3525 no . .
Cl9A H65A 3.0515 no . .
Cl9B H10B 2.4889 no . .
Cl9B H65B 2.8204 no . .
Cl11 H12 2.9090 no . .
Cl11 H77B 2.9705 no . .
Cl12 H11A 2.9652 no . .
Cl12 H11B 2.9577 no . .
Cl12 H68A 3.3386 no . .
Cl13 H86 2.7894 no . .
Cl13 H90 2.7761 no . .
S1 H87 2.8530 no . .
S1 H89 2.8774 no . .
O1 H87 3.4705 no . .
O2 H87 2.6568 no . .
O3 H89 2.9921 no . .
N1 H2 3.5094 no . .
N1 H2A 2.6739 no . .
N1 H7A 3.4927 no . .
N1 H38 3.3445 no . .
N1 H40 3.3381 no . .
N1S H1A 3.0818 no . .
N1S H1B 3.0641 no . .
N1S H1C 3.0698 no . .
N2 H1 3.4597 no . .
N2 H5A 2.7392 no . .
N2 H13 3.1982 no . .
N2 H9 3.5511 no . .
N2S H2B 2.9418 no . .
N2S H2C 2.9217 no . .
N2S H2D 3.2462 no . .
N3 H4 3.5236 no . .
N3 H12A 3.4739 no . .
N3 H16 2.6802 no . .
N3 H21A 3.4646 no . .
N3 H10 3.2662 no . .
N3S H3B 3.0813 no . .
N3S H3C 3.1429 no . .
N3S H3D 3.0684 no . .
N4 H3 3.4605 no . .
N4 H19 2.7159 no . .
N4 H23 3.4797 no . .
N4 H27 3.2493 no . .
N5 H6 3.3841 no . .
N5 H33 2.6607 no . .
N5 H37 3.5217 no . .
N5 H41 3.2761 no . .
N6 H5 3.4679 no . .
N6 H24 3.2380 no . .
N6 H26 3.5323 no . .
N6 H30 2.7385 no . .
N6 H35B 3.4880 no . .
N7 H8 3.5112 no . .
N7 H44 2.6992 no . .
N7 H80 3.1733 no . .
N7 H82 3.5788 no . .
N8 H7 3.5565 no . .
N8 H47 2.6798 no . .
N8 H51 3.3289 no . .
N8 H55 3.3878 no . .
N8 H84A 3.4856 no . .
N9A H52 3.5659 no . .
N9A H54 3.3945 no . .
N9A H58A 2.6032 no . .
N9B H52 3.2208 no . .
N9B H54 3.5262 no . .
N9B H58B 2.4544 no . .
N10A H56B 3.5814 no . .
N10A H61A 2.8003 no . .
N10A H65A 3.2410 no . .
N10B H56D 3.4794 no . .
N10B H61B 3.2205 no . .
N10B H65B 2.5361 no . .
N11 H12 3.5319 no . .
N11 H66A 3.0282 no . .
N11 H66B 3.5252 no . .
N11 H68A 3.3661 no . .
N11 H68B 3.5923 no . .
N11 H72 2.6843 no . .
N12 H11A 3.5269 no . .
N12 H11B 3.4951 no . .
N12 H70B 3.5923 no . .
N12 H70D 3.5979 no . .
N12 H75 2.6749 no . .
N12 H79 3.3383 no . .
N12 H83 3.4383 no . .
C1 H2 3.1082 no . .
C1 H3A 3.2615 no . .
C1 H5A 3.2385 no . .
C1 H7A 3.2844 no . .
C1 H38 3.0673 no . .
C1 H42A 3.3224 no . .
C1 H42B 2.6047 no . .
C2 H1 2.6756 no . .
C2 H4A 3.2712 no . .
C2 H38 3.2998 no . .
C2 H42B 2.7156 no . .
C3 H5A 3.2622 no . .
C4 H2A 3.2878 no . .
C5 H2 2.7184 no . .
C5 H3A 3.2439 no . .
C5 H7A 3.5724 no . .
C5 H9 3.2994 no . .
C6 H1 2.9792 no . .
C6 H2A 3.2213 no . .
C6 H4A 3.2837 no . .
C6 H7A 2.7369 no . .
C6 H7B 3.3567 no . .
C6 H9 3.4578 no . .
C7 H5A 3.2364 no . .
C7 H13 2.6672 no . .
C7 H9 2.6868 no . .
C8 H2 2.6837 no . .
C8 H5A 2.7898 no . .
C8 H12A 3.2611 no . .
C8 H21A 3.1221 no . .
C8 H10 3.2767 no . .
C9 H5A 2.9224 no . .
C9 H7A 2.5895 no . .
C9 H7B 3.2429 no . .
C9 H13 3.2711 no . .
C9 H21A 2.7555 no . .
C9 H23 3.5291 no . .
C10 H5A 3.3793 no . .
C10 H12A 3.2452 no . .
C10 H14A 3.2874 no . .
C10 H14B 2.6646 no . .
C10 H21A 2.6540 no . .
C11 H3 3.2974 no . .
C11 H13 3.2936 no . .
C11 H21A 2.9223 no . .
C11 H9 3.2645 no . .
C12 H5A 3.5483 no . .
C12 H14A 2.5678 no . .
C12 H14B 3.2322 no . .
C12 H21A 3.2691 no . .
C12 H10 3.2497 no . .
C13 H2 2.9307 no . .
C13 H5A 3.1169 no . .
C13 H7A 3.2922 no . .
C13 H7B 2.6667 no . .
C13 H21A 3.3752 no . .
C13 H9 3.2669 no . .
C14 H12A 2.6507 no . .
C14 H16 2.9442 no . .
C14 H10 2.6823 no . .
C15 H4 3.1527 no . .
C15 H14A 3.3081 no . .
C15 H14B 2.6152 no . .
C15 H17 3.2377 no . .
C15 H19 3.2858 no . .
C15 H21A 3.2919 no . .
C15 H10 2.9622 no . .
C16 H3 2.6691 no . .
C16 H14B 2.7478 no . .
C16 H18 3.2555 no . .
C16 H10 3.1458 no . .
C17 H19 3.2116 no . .
C18 H16 3.2541 no . .
C19 H4 2.6528 no . .
C19 H17 3.2080 no . .
C19 H21A 3.5607 no . .
C19 H23 3.0922 no . .
C20 H3 3.0614 no . .
C20 H16 3.2710 no . .
C20 H18 3.2600 no . .
C20 H21A 2.6791 no . .
C20 H21B 3.3155 no . .
C20 H23 3.2523 no . .
C20 H10 3.4900 no . .
C21 H19 3.2926 no . .
C21 H23 2.7108 no . .
C21 H27 2.6025 no . .
C22 H4 2.6567 no . .
C22 H19 2.8623 no . .
C22 H24 3.2094 no . .
C22 H26 3.2830 no . .
C22 H35B 3.2472 no . .
C23 H19 2.8646 no . .
C23 H21A 2.6722 no . .
C23 H21B 3.2703 no . .
C23 H27 3.2326 no . .
C23 H35B 2.7244 no . .
C24 H19 3.3545 no . .
C24 H26 3.2627 no . .
C24 H28A 3.3476 no . .
C24 H28B 2.7536 no . .
C24 H35B 2.6320 no . .
C25 H6 3.3188 no . .
C25 H23 3.2706 no . .
C25 H27 3.2778 no . .
C25 H35B 3.0534 no . .
C26 H24 3.2558 no . .
C26 H28A 2.5103 no . .
C26 H28B 3.1753 no . .
C26 H35B 3.5077 no . .
C27 H4 2.9675 no . .
C27 H19 3.4078 no . .
C27 H21A 3.2594 no . .
C27 H21B 2.5680 no . .
C27 H23 3.2343 no . .
C28 H24 2.7489 no . .
C28 H26 2.6057 no . .
C28 H30 2.9516 no . .
C29 H5 3.0857 no . .
C29 H24 2.8689 no . .
C29 H28A 3.3595 no . .
C29 H28B 2.6926 no . .
C29 H31 3.2465 no . .
C29 H33 3.1700 no . .
C29 H35B 3.2269 no . .
C30 H6 2.6998 no . .
C30 H24 3.0496 no . .
C30 H28B 2.7505 no . .
C30 H32 3.2409 no . .
C31 H33 3.2495 no . .
C32 H30 3.2627 no . .
C33 H5 2.7221 no . .
C33 H31 3.2212 no . .
C33 H35B 3.3409 no . .
C33 H37 3.0379 no . .
C34 H6 2.9722 no . .
C34 H24 3.2906 no . .
C34 H30 3.1986 no . .
C34 H31 3.5791 no . .
C34 H32 3.1607 no . .
C34 H35A 3.4467 no . .
C34 H35B 2.7015 no . .
C34 H37 3.4072 no . .
C35 H33 3.1596 no . .
C35 H37 2.6672 no . .
C35 H41 2.6292 no . .
C36 H5 2.6423 no . .
C36 H7A 3.1099 no . .
C36 H33 2.8560 no . .
C36 H38 3.2537 no . .
C36 H40 3.2523 no . .
C37 H7A 2.8175 no . .
C37 H33 2.7577 no . .
C37 H35A 3.2262 no . .
C37 H35B 2.5818 no . .
C37 H41 3.2322 no . .
C37 H9 3.3209 no . .
C38 H7A 2.7362 no . .
C38 H33 3.4504 no . .
C38 H40 3.2294 no . .
C38 H42A 3.2631 no . .
C38 H42B 2.6361 no . .
C38 H9 3.4926 no . .
C39 H1 3.2980 no . .
C39 H7A 2.9574 no . .
C39 H37 3.2661 no . .
C39 H41 3.2754 no . .
C40 H7A 3.2036 no . .
C40 H38 3.2303 no . .
C40 H42A 2.5732 no . .
C40 H42B 3.2411 no . .
C41 H5 2.9958 no . .
C41 H7A 3.2797 no . .
C41 H35A 2.6044 no . .
C41 H35B 3.2518 no . .
C41 H37 3.2324 no . .
C42 H2A 2.9474 no . .
C42 H38 2.6746 no . .
C42 H40 2.6308 no . .
C43 H8 3.0790 no . .
C43 H45 3.2780 no . .
C43 H47 3.2574 no . .
C43 H82 3.4124 no . .
C43 H84A 2.6595 no . .
C43 H84B 3.3076 no . .
C44 H7 2.6615 no . .
C44 H46 3.2294 no . .
C44 H82 3.3498 no . .
C44 H84A 3.5350 no . .
C45 H47 3.2693 no . .
C46 H44 3.2428 no . .
C47 H8 2.6827 no . .
C47 H45 3.2616 no . .
C47 H49A 2.8061 no . .
C47 H55 3.4150 no . .
C48 H7 3.1074 no . .
C48 H44 3.2639 no . .
C48 H46 3.2612 no . .
C48 H49A 2.6581 no . .
C48 H49B 3.3324 no . .
C48 H55 3.1819 no . .
C48 H84A 3.2751 no . .
C49 H47 2.9984 no . .
C49 H51 2.6149 no . .
C49 H55 2.6998 no . .
C50 H8 3.3026 no . .
C50 H52 3.1877 no . .
C50 H54 3.2076 no . .
C50 H84A 2.8550 no . .
C51 H49A 3.2281 no . .
C51 H49B 2.5482 no . .
C51 H55 3.2555 no . .
C51 H84A 3.1589 no . .
C52 H9A 3.2062 no . .
C52 H9B 3.0063 no . .
C52 H54 3.2268 no . .
C52 H56A 2.9423 no . .
C52 H56B 3.4324 no . .
C52 H56C 2.4511 no . .
C52 H56D 3.1928 no . .
C52 H58A 3.5648 no . .
C52 H58B 3.2102 no . .
C52 H84A 3.2282 no . .
C53 H9A 2.6558 no . .
C53 H9B 2.6936 no . .
C53 H51 3.2400 no . .
C53 H55 3.2612 no . .
C53 H58A 2.9141 no . .
C53 H58B 2.9195 no . .
C53 H84A 3.0907 no . .
C54 H52 3.2239 no . .
C54 H56A 3.1516 no . .
C54 H56B 2.4162 no . .
C54 H56C 3.4167 no . .
C54 H56D 2.9078 no . .
C54 H58A 2.9493 no . .
C54 H58B 3.2362 no . .
C54 H82 3.2882 no . .
C54 H84A 2.7008 no . .
C55 H49A 2.6364 no . .
C55 H49B 3.2683 no . .
C55 H51 3.2529 no . .
C55 H58A 3.5207 no . .
C55 H82 3.4364 no . .
C55 H84A 2.6261 no . .
C56A H52 2.9509 no . .
C56A H54 2.4792 no . .
C56A H58A 3.1704 no . .
C56B H52 2.4725 no . .
C56B H54 2.9304 no . .
C56B H58B 3.2822 no . .
C57A H10A 3.1927 no . .
C57A H54 3.2427 no . .
C57A H56A 3.2955 no . .
C57A H56B 2.5230 no . .
C57A H59A 3.3168 no . .
C57A H61A 3.2048 no . .
C57B H10B 3.5392 no . .
C57B H54 3.3872 no . .
C57B H56C 3.4171 no . .
C57B H56D 2.9694 no . .
C57B H59B 3.2661 no . .
C57B H60B 3.5690 no . .
C57B H61B 3.1495 no . .
C57B H63D 3.2687 no . .
C58A H9A 2.7047 no . .
C58A H54 3.0736 no . .
C58A H56B 3.2645 no . .
C58A H60A 3.1849 no . .
C58A H61A 3.5685 no . .
C58B H9B 2.4059 no . .
C58B H54 3.4952 no . .
C58B H60B 3.1931 no . .
C59A H54 3.5946 no . .
C59A H61A 3.2156 no . .
C59B H61B 3.2537 no . .
C60A H58A 3.1612 no . .
C60B H58B 3.2058 no . .
C60B H63D 3.4615 no . .
C61A H10A 2.9030 no . .
C61A H58A 3.5685 no . .
C61A H59A 3.2593 no . .
C61A H63B 2.4124 no . .
C61A H69A 3.4347 no . .
C61B H10B 3.2677 no . .
C61B H59B 3.3142 no . .
C61B H63D 2.2350 no . .
C62A H9A 3.3099 no . .
C62A H56B 3.0916 no . .
C62A H58A 3.2815 no . .
C62A H60A 3.3616 no . .
C62A H63A 3.1510 no . .
C62A H63B 2.2682 no . .
C62A H69A 3.3159 no . .
C62B H9B 3.2287 no . .
C62B H56D 3.3836 no . .
C62B H58B 3.4691 no . .
C62B H60B 3.3883 no . .
C62B H63C 3.0230 no . .
C62B H63D 1.8412 no . .
C62B H69B 3.2566 no . .
C63A H61A 2.7958 no . .
C63A H65A 2.6614 no . .
C63A H69A 2.7114 no . .
C63B H61B 2.8906 no . .
C63B H65B 2.7767 no . .
C63B H69B 2.6890 no . .
C64A H10A 3.4281 no . .
C64A H56B 3.1366 no . .
C64A H66A 3.2543 no . .
C64A H68A 3.1994 no . .
C64B H10B 3.0168 no . .
C64B H56D 2.8041 no . .
C64B H66B 3.3257 no . .
C64B H68B 3.2923 no . .
C65A H56B 3.5369 no . .
C65A H63A 2.6642 no . .
C65A H63B 3.3083 no . .
C65A H69A 3.2171 no . .
C65B H10B 3.4934 no . .
C65B H56D 2.8269 no . .
C65B H63C 2.9400 no . .
C65B H63D 3.4036 no . .
C65B H69B 3.2175 no . .
C66A H11A 2.6634 no . .
C66A H68A 3.2427 no . .
C66A H70A 2.6292 no . .
C66A H70B 3.2929 no . .
C66B H11B 3.3082 no . .
C66B H56D 2.9719 no . .
C66B H68B 3.2213 no . .
C66B H70C 2.5826 no . .
C66B H70D 3.2432 no . .
C67A H11A 2.3363 no . .
C67A H56B 3.4901 no . .
C67A H65A 3.2375 no . .
C67A H69A 3.2297 no . .
C67B H11B 2.9310 no . .
C67B H56D 3.0388 no . .
C67B H65B 3.2987 no . .
C67B H69B 3.2003 no . .
C68A H11A 3.5082 no . .
C68A H56B 3.0712 no . .
C68A H66A 3.2436 no . .
C68A H70A 3.3514 no . .
C68A H70B 2.7356 no . .
C68A H83 3.5583 no . .
C68B H54 3.1952 no . .
C68B H56D 2.9474 no . .
C68B H66B 3.2257 no . .
C68B H70C 3.2358 no . .
C68B H70D 2.6180 no . .
C68B H82 3.4646 no . .
C69A H56B 2.9019 no . .
C69A H63A 3.2263 no . .
C69A H63B 2.6421 no . .
C69A H65A 3.2185 no . .
C69B H54 3.1240 no . .
C69B H56D 2.8278 no . .
C69B H63C 3.1787 no . .
C69B H63D 2.6767 no . .
C69B H65B 3.2303 no . .
C70A H66A 2.6287 no . .
C70A H68A 2.8019 no . .
C70A H72 2.9637 no . .
C70B H66B 2.6639 no . .
C70B H68B 2.6812 no . .
C70B H72 3.0192 no . .
C71 H12 3.0574 no . .
C71 H70A 2.6724 no . .
C71 H70B 2.7193 no . .
C71 H70C 2.6032 no . .
C71 H70D 2.6819 no . .
C71 H73 3.3840 no . .
C71 H75 3.2626 no . .
C71 H79 3.5988 no . .
C72 H11A 2.6406 no . .
C72 H11B 2.6308 no . .
C72 H70A 2.7845 no . .
C72 H70B 3.4407 no . .
C72 H70C 2.7252 no . .
C72 H70D 3.4067 no . .
C72 H74 3.3118 no . .
C73 H75 3.1559 no . .
C74 H72 3.2977 no . .
C74 H79 3.4786 no . .
C75 H12 2.6726 no . .
C75 H73 3.1629 no . .
C75 H77A 2.8362 no . .
C75 H79 2.9233 no . .
C76 H11A 3.1249 no . .
C76 H11B 3.0933 no . .
C76 H70B 3.4352 no . .
C76 H70D 3.4358 no . .
C76 H72 3.2742 no . .
C76 H74 3.2405 no . .
C76 H77A 2.6412 no . .
C76 H77B 3.2724 no . .
C76 H79 2.9741 no . .
C77 H75 3.0054 no . .
C77 H79 2.6387 no . .
C77 H83 2.6842 no . .
C78 H12 3.2941 no . .
C78 H70B 2.7954 no . .
C78 H70D 2.8811 no . .
C78 H80 3.3172 no . .
C78 H82 3.2738 no . .
C79 H70B 3.0104 no . .
C79 H70D 3.1153 no . .
C79 H77A 2.5892 no . .
C79 H77B 3.2398 no . .
C79 H83 3.2764 no . .
C80 H7 2.9322 no . .
C80 H44 3.1392 no . .
C80 H70B 3.0522 no . .
C80 H70D 3.1721 no . .
C80 H82 3.2503 no . .
C80 H84A 3.2578 no . .
C80 H84B 2.6108 no . .
C81 H7 2.7043 no . .
C81 H44 2.7972 no . .
C81 H70B 2.9200 no . .
C81 H70D 3.0385 no . .
C81 H79 3.2801 no . .
C81 H83 3.3128 no . .
C82 H44 3.0203 no . .
C82 H68A 3.1289 no . .
C82 H68B 2.8820 no . .
C82 H70B 2.7330 no . .
C82 H70D 2.8346 no . .
C82 H80 3.2652 no . .
C82 H84A 2.5769 no . .
C82 H84B 3.2115 no . .
C83 H44 3.5780 no . .
C83 H68A 2.9289 no . .
C83 H68B 3.0044 no . .
C83 H70B 2.6979 no . .
C83 H70D 2.7810 no . .
C83 H77A 3.2456 no . .
C83 H77B 2.5710 no . .
C83 H79 3.2681 no . .
C84 H44 3.2138 no . .
C84 H80 2.6291 no . .
C84 H82 2.6670 no . .
C85 H87 3.2979 no . .
C85 H89 3.2605 no . .
C86 H90 3.2432 no . .
C87 H89 3.2259 no . .
C88 H86 3.2566 no . .
C88 H90 3.2496 no . .
C89 H87 3.2274 no . .
C90 H86 3.2365 no . .
H1 H2A 2.6248 no . .
H1 H42A 2.2417 no . .
H1 H42B 2.3816 no . .
H2 H5A 2.6316 no . .
H2 H7A 2.8326 no . .
H2 H7B 2.3384 no . .
H2 H13 2.7040 no . .
H2A H3A 2.3233 no . .
H2A H38 3.4896 no . .
H2A H42B 2.3499 no . .
H3 H14A 2.2343 no . .
H3 H14B 2.3518 no . .
H3 H16 2.6698 no . .
H3A H4A 2.4055 no . .
H4 H19 2.5578 no . .
H4 H21A 2.8427 no . .
H4 H21B 2.3670 no . .
H4 H27 2.8096 no . .
H4A H5A 2.2534 no . .
H5A H13 3.5503 no . .
H5A H9 3.2625 no . .
H5 H33 2.5988 no . .
H5 H35A 2.4943 no . .
H5 H35B 2.8774 no . .
H5 H41 2.8614 no . .
H6 H28A 2.3082 no . .
H6 H28B 2.3933 no . .
H6 H30 2.7180 no . .
H7 H44 2.5672 no . .
H7 H80 2.6996 no . .
H7 H84A 2.8534 no . .
H7 H84B 2.3737 no . .
H7A H13 3.5778 no . .
H7A H37 3.2537 no . .
H7A H38 3.1420 no . .
H7A H9 2.4004 no . .
H7B H13 2.5453 no . .
H7B H9 3.4853 no . .
H8 H47 2.6700 no . .
H8 H49A 2.4070 no . .
H8 H49B 2.2483 no . .
H9A H52 3.1339 no . .
H9A H56A 2.4965 no . .
H9A H56B 2.8656 no . .
H9A H58A 2.4911 no . .
H9B H52 2.8602 no . .
H9B H56C 2.2455 no . .
H9B H56D 2.8320 no . .
H9B H58B 2.1854 no . .
H10A H61A 2.8680 no . .
H10A H63A 2.2477 no . .
H10A H63B 2.4359 no . .
H10B H61B 3.2364 no . .
H10B H63C 2.1716 no . .
H10B H63D 2.4416 no . .
H10B H65B 3.1534 no . .
H11A H66A 2.4678 no . .
H11A H70A 2.3528 no . .
H11A H70B 2.8679 no . .
H11A H72 2.5976 no . .
H11B H66B 3.1589 no . .
H11B H70C 2.2848 no . .
H11B H70D 2.7918 no . .
H11B H72 2.6026 no . .
H12 H75 2.5915 no . .
H12 H77A 2.2460 no . .
H12 H77B 2.2962 no . .
H12A H13 2.3310 no . .
H12A H14A 2.3650 no . .
H12A H14B 3.4663 no . .
H14A H10 3.5752 no . .
H14B H16 2.3492 no . .
H14B H10 2.5330 no . .
H16 H17 2.3439 no . .
H16 H10 3.2974 no . .
H17 H18 2.2878 no . .
H18 H19 2.3075 no . .
H19 H23 3.0948 no . .
H21A H23 2.5078 no . .
H21A H27 3.4893 no . .
H21A H9 3.1748 no . .
H21A H10 3.0325 no . .
H21B H23 3.5430 no . .
H21B H27 2.3731 no . .
H23 H24 2.3000 no . .
H23 H35B 3.0082 no . .
H23 H37 3.2944 no . .
H23 H9 3.2347 no . .
H23 H10 3.4333 no . .
H24 H28B 2.6668 no . .
H24 H30 3.2711 no . .
H24 H35B 2.9197 no . .
H26 H27 2.3651 no . .
H26 H28A 2.2863 no . .
H26 H28B 3.3919 no . .
H28B H30 2.3402 no . .
H30 H31 2.2723 no . .
H31 H32 2.3574 no . .
H32 H33 2.3306 no . .
H33 H35B 3.4516 no . .
H33 H37 2.7994 no . .
H35A H37 3.4856 no . .
H35A H41 2.4514 no . .
H35B H37 2.4027 no . .
H35B H41 3.5209 no . .
H37 H38 2.3365 no . .
H37 H9 3.0502 no . .
H38 H42A 3.5440 no . .
H38 H42B 2.4850 no . .
H38 H9 3.3588 no . .
H40 H41 2.3376 no . .
H40 H42A 2.3909 no . .
H40 H42B 3.4933 no . .
H44 H45 2.3029 no . .
H44 H80 3.5504 no . .
H44 H82 3.3387 no . .
H45 H46 2.3521 no . .
H46 H47 2.2980 no . .
H47 H49A 2.4230 no . .
H47 H55 3.5310 no . .
H49A H51 3.4788 no . .
H49A H55 2.5019 no . .
H49B H51 2.3643 no . .
H49B H55 3.5637 no . .
H51 H52 2.2269 no . .
H52 H56A 2.9112 no . .
H52 H56C 2.1429 no . .
H52 H56D 3.3252 no . .
H52 H58B 3.5785 no . .
H54 H55 2.2766 no . .
H54 H56A 3.2693 no . .
H54 H56B 2.0962 no . .
H54 H56D 2.8539 no . .
H54 H58A 3.1196 no . .
H54 H68B 3.0074 no . .
H54 H69B 2.8868 no . .
H54 H82 2.9652 no . .
H54 H84A 3.1001 no . .
H55 H82 3.2954 no . .
H55 H84A 3.0384 no . .
H56B H58A 3.4820 no . .
H56B H68A 3.4424 no . .
H56B H69A 3.1903 no . .
H56D H65B 3.3463 no . .
H56D H66B 3.5590 no . .
H56D H68B 3.5137 no . .
H56D H69B 3.3574 no . .
H58A H59A 2.2946 no . .
H58B H59B 2.3854 no . .
H59A H60A 2.3756 no . .
H59B H60B 2.4362 no . .
H60A H61A 2.2825 no . .
H60B H61B 2.1458 no . .
H61A H63A 3.4039 no . .
H61A H63B 2.0407 no . .
H61A H69A 3.4954 no . .
H61B H63C 3.3645 no . .
H61B H63D 2.0574 no . .
H63A H65A 2.5266 no . .
H63A H69A 3.4637 no . .
H63B H65A 3.5723 no . .
H63B H69A 2.4475 no . .
H63C H65B 2.9577 no . .
H63C H69B 3.3165 no . .
H63D H69B 2.4406 no . .
H65A H66A 2.2748 no . .
H65B H66B 2.3934 no . .
H66A H70A 2.4610 no . .
H66A H70B 3.5441 no . .
H66B H70C 2.4151 no . .
H66B H70D 3.5026 no . .
H68A H69A 2.2283 no . .
H68A H70B 2.6128 no . .
H68A H82 2.9774 no . .
H68A H83 2.6538 no . .
H68B H69B 2.2493 no . .
H68B H70C 3.4957 no . .
H68B H70D 2.4440 no . .
H68B H82 2.6454 no . .
H68B H83 2.8975 no . .
H70A H72 2.4533 no . .
H70B H72 3.5352 no . .
H70B H82 3.2454 no . .
H70B H83 3.2099 no . .
H70C H72 2.3910 no . .
H70D H72 3.4836 no . .
H70D H82 3.3280 no . .
H70D H83 3.2660 no . .
H72 H73 2.4443 no . .
H73 H74 2.2791 no . .
H74 H75 2.2508 no . .
H75 H77A 2.4809 no . .
H75 H79 3.0442 no . .
H77A H79 2.4110 no . .
H77A H83 3.5211 no . .
H77B H79 3.4972 no . .
H77B H83 2.4154 no . .
H79 H80 2.3930 no . .
H80 H84A 3.5439 no . .
H80 H84B 2.4906 no . .
H82 H83 2.3563 no . .
H82 H84A 2.3776 no . .
H82 H84B 3.4501 no . .
H86 H87 2.3223 no . .
H89 H90 2.3246 no . .
H9 H10 2.3239 no . .
Pd2 H1B 3.2331 no . .
Pd2 H4 3.1991 no . 3_667
Pd3 H1A 3.0310 no . 1_554
Pd3 H1C 3.2672 no . 1_554
Pd4 H27 2.7627 no . .
Pd5A H11A 3.4920 no . 4_564
Pd5A H66A 3.2300 no . 4_564
Pd5B H66B 3.4153 no . 4_564
Pd6 H10A 3.5870 no . 4_565
Cl1 H1A 2.9975 no . 3_767
Cl1 H5 2.4648 no . 3_766
Cl1 H12A 3.5190 no . 3_767
Cl1 H13 3.4729 no . 3_767
Cl1 H33 3.4428 no . 3_766
Cl1 H90 2.8476 no . 3_767
Cl2 H2 2.2847 no . 3_767
Cl2 H2D 3.0419 no . .
Cl2 H5A 3.4278 no . 3_767
Cl2 H13 3.5725 no . 3_767
Cl2 H45 3.5466 no . .
Cl2 H90 2.7580 no . 3_767
Cl3 H1A 3.3322 no . .
Cl3 H1B 3.0448 no . .
Cl3 H1C 3.5491 no . .
Cl3 H4 2.3501 no . 3_667
Cl3 H6 2.1917 no . 1_556
Cl3 H19 3.4247 no . 3_667
Cl3 H28A 3.4791 no . 1_556
Cl3 H28B 3.4841 no . 1_556
Cl3 H30 3.3533 no . 1_556
Cl4 H1B 2.8529 no . .
Cl4 H3 2.9753 no . 3_667
Cl4 H4 3.5239 no . 3_667
Cl4 H7 2.3095 no . .
Cl4 H44 3.2040 no . .
Cl4 H80 3.1283 no . .
Cl5 H42A 2.8469 no . 3_766
Cl5 H47 2.7752 no . .
Cl5 H49A 2.9843 no . .
Cl5 H75 3.4203 no . 1_554
Cl5 H77A 3.1141 no . 1_554
Cl6 H1C 2.9387 no . 1_554
Cl6 H8 3.4337 no . .
Cl6 H18 3.1346 no . 3_666
Cl6 H19 2.9918 no . 3_666
Cl6 H49B 3.2425 no . .
Cl6 H74 3.3585 no . 1_554
Cl6 H75 2.9303 no . 1_554
Cl6 H79 3.3172 no . 1_554
Cl7 H3 2.3623 no . 3_667
Cl7 H14A 3.1573 no . 3_667
Cl7 H14B 3.1971 no . 3_667
Cl7 H16 3.3214 no . 3_667
Cl7 H30 2.7938 no . 3_666
Cl7 H31 3.5041 no . 3_666
Cl8 H3C 3.0552 no . 3_666
Cl8 H24 3.4786 no . 3_666
Cl8 H26 2.9508 no . .
Cl8 H28B 2.9011 no . 3_666
Cl8 H30 3.0800 no . 3_666
Cl8 H74 3.1203 no . 1_554
Cl9A H11A 2.4440 no . 4_564
Cl9A H72 3.2380 no . 4_564
Cl9B H11B 2.2584 no . 4_564
Cl9B H72 2.8454 no . 4_564
Cl11 H2A 2.8417 no . 3_767
Cl11 H3A 3.0475 no . 3_767
Cl12 H10A 2.1121 no . 4_565
Cl12 H10B 2.3840 no . 4_565
Cl12 H61A 3.4077 no . 4_565
Cl12 H61B 3.1664 no . 4_565
Cl12 H63C 3.3555 no . 4_565
Cl12 H63D 3.5205 no . 4_565
Cl13 H2D 3.4648 no . 3_767
Cl13 H33 3.1396 no . 1_556
Cl13 H46 3.4828 no . 3_767
S1 H4A 3.3944 no . .
O1W H9A 2.7807 no . .
O1W H9B 2.2820 no . .
O1W H52 3.1630 no . .
O1W H56C 3.5287 no . .
O1W H58B 3.4405 no . .
O1 H4A 2.6803 no . .
O2W H12 2.1111 no . 1_554
O2W H49A 3.0717 no . .
O2W H55 3.3634 no . .
O2W H59A 3.2990 no . .
O2W H59B 3.2583 no . .
O2W H75 3.5048 no . 1_554
O3 H14B 2.5172 no . .
O3 H16 3.3959 no . .
O3 H10 3.2578 no . .
O3W H16 3.4091 no . 3_667
O3W H70A 3.0584 no . .
O3W H70C 3.1634 no . .
O3W H84B 2.9196 no . .
N1S H1 2.1506 no . 3_767
N1S H2B 2.7858 no . .
N1S H13 3.3556 no . .
N1S H44 3.0211 no . .
N1S H45 2.9275 no . .
N1S H77A 3.5049 no . .
N1S H77B 3.2123 no . .
N1S H83 3.4736 no . .
N2S H54 3.2148 no . .
N2S H55 3.5131 no . .
N2S H68A 3.2871 no . .
N2S H68B 3.2560 no . .
N2S H69A 3.5857 no . .
N2S H69B 3.4682 no . .
N2S H82 2.7991 no . .
N2S H83 3.2340 no . .
N3S H23 2.8491 no . .
N3S H37 2.8827 no . .
N3S H9 2.8798 no . .
N3S H10 3.2926 no . .
N6 H1A 3.2634 no . 1_554
N7 H27 3.3497 no . .
N8 H26 3.3122 no . .
N8 H27 2.9675 no . .
N9A H65A 3.5927 no . 4_564
N10B H11B 3.3722 no . 4_564
N11 H10B 3.3983 no . 4_565
C1 H2B 3.5644 no . 3_767
C1S H1 2.6563 no . 3_767
C1S H13 3.2065 no . .
C1S H44 2.8929 no . .
C1S H45 3.3544 no . .
C1S H77A 3.2942 no . .
C1S H77B 3.5351 no . .
C1T H6 3.3170 no . 1_556
C1T H12A 3.0098 no . .
C1T H13 3.5905 no . .
C1T H44 3.3112 no . .
C1T H77A 3.5824 no . .
C1T H79 3.3247 no . .
C2 H2B 3.4572 no . 3_767
C2 H77B 3.2158 no . 3_767
C2S H55 3.5336 no . .
C2S H82 2.8867 no . .
C2S H83 3.3107 no . .
C2T H45 3.2159 no . .
C2T H83 3.4161 no . .
C3 H2B 3.4965 no . 3_767
C3 H2C 3.1549 no . 3_767
C3S H23 2.9744 no . .
C3S H24 3.2190 no . .
C3S H37 3.4404 no . .
C3T H24 3.3381 no . .
C3T H73 3.5044 no . 3_667
C4 H2B 3.5461 no . 3_767
C4 H2C 2.6149 no . 3_767
C5 H2C 2.7496 no . 3_767
C5 H89 3.3547 no . .
C6 H2C 3.3777 no . 3_767
C7 H45 3.4352 no . .
C7 H46 3.5584 no . .
C10 H89 3.2815 no . .
C11 H89 2.8397 no . .
C12 H1A 3.3796 no . .
C12 H1B 3.2723 no . .
C12 H89 2.9933 no . .
C13 H45 3.4160 no . .
C13 H89 3.5824 no . .
C14 H89 3.2469 no . .
C15 H80 3.4070 no . 3_667
C16 H80 2.8364 no . 3_667
C17 H79 3.5030 no . 3_667
C17 H80 2.7815 no . 3_667
C18 H74 3.4938 no . 3_667
C18 H79 3.2323 no . 3_667
C18 H80 3.3059 no . 3_667
C24 H3C 3.4326 no . .
C25 H26 3.4645 no . 3_666
C25 H28A 3.1998 no . 3_666
C26 H8 2.7595 no . .
C26 H28A 2.8485 no . 3_666
C26 H28B 2.9896 no . 3_666
C27 H8 2.8168 no . .
C27 H28A 3.2614 no . 3_666
C27 H28B 3.3621 no . 3_666
C28 H26 3.1034 no . 3_666
C30 H14A 2.9312 no . 1_554
C31 H14A 3.1438 no . 1_554
C32 H89 3.5942 no . 1_554
C32 H90 3.5537 no . 1_554
C33 H90 3.4771 no . 1_554
C35 H47 3.3879 no . .
C40 H40 3.3427 no . 3_766
C40 H41 3.2801 no . 3_766
C41 H40 3.1016 no . 3_766
C41 H46 3.3914 no . .
C43 H21B 3.2121 no . .
C43 H27 3.3118 no . .
C44 H21B 3.1424 no . .
C45 H2B 3.3657 no . .
C45 H2D 2.8607 no . .
C45 H7B 3.0610 no . .
C45 H21B 3.5961 no . .
C46 H2D 3.0854 no . .
C46 H7B 3.1746 no . .
C46 H35A 3.2589 no . .
C47 H35A 2.8617 no . .
C48 H27 3.1440 no . .
C49 H74 3.2609 no . 1_554
C49 H75 2.8339 no . 1_554
C51 H74 3.3011 no . 1_554
C57A H65A 3.3097 no . 4_564
C58A H63A 3.5015 no . 4_564
C58A H65A 3.4677 no . 4_564
C59A H63A 3.3788 no . 4_564
C59B H63C 3.2327 no . 4_564
C60B H63C 3.2745 no . 4_564
C72 H17 3.5154 no . 3_667
C73 H3D 3.4741 no . 3_667
C73 H17 3.2159 no . 3_667
C73 H18 3.0457 no . 3_667
C74 H18 2.7218 no . 3_667
C74 H49B 2.7687 no . 1_556
C74 H51 3.0936 no . 1_556
C75 H18 3.4060 no . 3_667
C75 H49A 3.4411 no . 1_556
C75 H49B 2.6940 no . 1_556
C77 H2A 3.4615 no . 3_767
C78 H1C 3.3942 no . .
C79 H1C 2.8513 no . .
C80 H1C 3.5830 no . .
C80 H17 3.5440 no . 3_667
C82 H2B 3.5299 no . .
C83 H2B 3.1792 no . .
C85 H2C 3.4167 no . 3_767
C85 H2D 3.5063 no . 3_767
C85 H32 2.9511 no . 1_556
C85 H33 3.2261 no . 1_556
C86 H32 3.0084 no . 1_556
C87 H32 3.0958 no . 1_556
C88 H4A 3.0738 no . .
C88 H5A 3.5667 no . .
C88 H32 3.1228 no . 1_556
C89 H4A 3.1824 no . .
C89 H5A 2.7412 no . .
C89 H31 3.5993 no . 1_556
C89 H32 3.0440 no . 1_556
C90 H2C 3.4810 no . 3_767
C90 H5A 2.9934 no . .
C90 H32 3.0066 no . 1_556
C90 H33 3.3763 no . 1_556
H1 N1S 2.1506 no . 3_767
H1 C1S 2.6563 no . 3_767
H1 H77A 3.5237 no . 3_767
H1 H77B 3.0740 no . 3_767
H1A Pd3 3.0310 no . 1_556
H1A Cl1 2.9975 no . 3_767
H1A Cl3 3.3322 no . .
H1A N6 3.2634 no . 1_556
H1A C12 3.3796 no . .
H1A H6 2.7160 no . 1_556
H1A H12A 2.5422 no . .
H1A H13 3.4877 no . .
H1B Pd2 3.2331 no . .
H1B Cl3 3.0448 no . .
H1B Cl4 2.8529 no . .
H1B C12 3.2723 no . .
H1B H6 3.4906 no . 1_556
H1B H12A 2.7041 no . .
H1B H13 3.4272 no . .
H1B H44 2.8483 no . .
H1C Pd3 3.2672 no . 1_556
H1C Cl3 3.5491 no . .
H1C Cl6 2.9387 no . 1_556
H1C C78 3.3942 no . .
H1C C79 2.8513 no . .
H1C C80 3.5830 no . .
H1C H6 3.2496 no . 1_556
H1C H77A 2.9726 no . .
H1C H79 2.4875 no . .
H2 Cl2 2.2847 no . 3_767
H2 H2 3.3785 no . 3_767
H2A Cl11 2.8417 no . 3_767
H2A C77 3.4615 no . 3_767
H2A H77B 2.4850 no . 3_767
H2B N1S 2.7858 no . .
H2B C1 3.5644 no . 3_767
H2B C2 3.4572 no . 3_767
H2B C3 3.4965 no . 3_767
H2B C4 3.5461 no . 3_767
H2B C45 3.3657 no . .
H2B C82 3.5299 no . .
H2B C83 3.1792 no . .
H2B H45 3.0021 no . .
H2B H82 3.3522 no . .
H2B H83 2.7178 no . .
H2C C3 3.1549 no . 3_767
H2C C4 2.6149 no . 3_767
H2C C5 2.7496 no . 3_767
H2C C6 3.3777 no . 3_767
H2C C85 3.4167 no . 3_767
H2C C90 3.4810 no . 3_767
H2C H4A 2.7919 no . 3_767
H2C H5A 3.0284 no . 3_767
H2D Cl2 3.0419 no . .
H2D Cl13 3.4648 no . 3_767
H2D C45 2.8607 no . .
H2D C46 3.0854 no . .
H2D C85 3.5063 no . 3_767
H2D H45 2.5840 no . .
H2D H46 2.9884 no . .
H3 Cl4 2.9753 no . 3_667
H3 Cl7 2.3623 no . 3_667
H3 H7 3.2512 no . 3_667
H3A Cl11 3.0475 no . 3_767
H3C Cl8 3.0552 no . 3_666
H3C C24 3.4326 no . .
H3C H18 3.5860 no . .
H3C H23 3.5834 no . .
H3C H24 2.6411 no . .
H3C H74 3.5754 no . 3_667
H3D C73 3.4741 no . 3_667
H3D H18 3.5229 no . .
H3D H73 2.6168 no . 3_667
H3D H74 3.5762 no . 3_667
H4 Pd2 3.1991 no . 3_667
H4 Cl3 2.3501 no . 3_667
H4 Cl4 3.5239 no . 3_667
H4A S1 3.3944 no . .
H4A O1 2.6803 no . .
H4A C88 3.0738 no . .
H4A C89 3.1824 no . .
H4A H2C 2.7919 no . 3_767
H4A H89 3.2972 no . .
H5A Cl2 3.4278 no . 3_767
H5A C88 3.5667 no . .
H5A C89 2.7412 no . .
H5A C90 2.9934 no . .
H5A H2C 3.0284 no . 3_767
H5A H89 2.5165 no . .
H5A H90 2.9038 no . .
H5 Cl1 2.4648 no . 3_766
H5 H40 3.1391 no . 3_766
H5 H42A 3.0201 no . 3_766
H6 Cl3 2.1917 no . 1_554
H6 C1T 3.3170 no . 1_554
H6 H1A 2.7160 no . 1_554
H6 H1B 3.4906 no . 1_554
H6 H1C 3.2496 no . 1_554
H7 Cl4 2.3095 no . .
H7 H3 3.2512 no . 3_667
H7 H21B 3.1758 no . .
H7 H27 3.2629 no . .
H7A H46 3.5019 no . .
H7B C45 3.0610 no . .
H7B C46 3.1746 no . .
H7B H45 2.5430 no . .
H7B H46 2.7434 no . .
H8 Cl6 3.4337 no . .
H8 C26 2.7595 no . .
H8 C27 2.8168 no . .
H8 H26 2.4469 no . .
H8 H27 2.5828 no . .
H9A O1W 2.7807 no . .
H9A H65A 3.1558 no . 4_564
H9B O1W 2.2820 no . .
H10A Pd6 3.5870 no . 4_564
H10A Cl12 2.1121 no . 4_564
H10A H11A 2.9335 no . 4_564
H10B Cl12 2.3840 no . 4_564
H10B N11 3.3983 no . 4_564
H10B H11B 2.5498 no . 4_564
H11A Pd5A 3.4920 no . 4_565
H11A Cl9A 2.4440 no . 4_565
H11A H10A 2.9335 no . 4_565
H11B Cl9B 2.2584 no . 4_565
H11B N10B 3.3722 no . 4_565
H11B H10B 2.5498 no . 4_565
H12 O2W 2.1111 no . 1_556
H12A Cl1 3.5190 no . 3_767
H12A C1T 3.0098 no . .
H12A H1A 2.5422 no . .
H12A H1B 2.7041 no . .
H12A H89 3.2395 no . .
H12A H90 3.5785 no . .
H13 Cl1 3.4729 no . 3_767
H13 Cl2 3.5725 no . 3_767
H13 N1S 3.3556 no . .
H13 C1S 3.2065 no . .
H13 C1T 3.5905 no . .
H13 H1A 3.4877 no . .
H13 H1B 3.4272 no . .
H13 H45 2.9188 no . .
H14A Cl7 3.1573 no . 3_667
H14A C30 2.9312 no . 1_556
H14A C31 3.1438 no . 1_556
H14A H30 2.8047 no . 1_556
H14A H31 3.0914 no . 1_556
H14A H89 3.1411 no . .
H14B Cl7 3.1971 no . 3_667
H14B O3 2.5172 no . .
H14B H31 3.5563 no . 1_556
H14B H89 3.1240 no . .
H16 Cl7 3.3214 no . 3_667
H16 O3 3.3959 no . .
H16 O3W 3.4091 no . 3_667
H16 H80 3.0514 no . 3_667
H16 H84B 3.5821 no . 3_667
H17 C72 3.5154 no . 3_667
H17 C73 3.2159 no . 3_667
H17 C80 3.5440 no . 3_667
H17 H73 3.1677 no . 3_667
H17 H79 3.5511 no . 3_667
H17 H80 2.9675 no . 3_667
H18 Cl6 3.1346 no . 3_666
H18 C73 3.0457 no . 3_667
H18 C74 2.7218 no . 3_667
H18 C75 3.4060 no . 3_667
H18 H3C 3.5860 no . .
H18 H3D 3.5229 no . .
H18 H73 3.1072 no . 3_667
H18 H74 2.5486 no . 3_667
H18 H79 3.0723 no . 3_667
H19 Cl3 3.4247 no . 3_667
H19 Cl6 2.9918 no . 3_666
H19 H28A 3.0838 no . 3_666
H21B C43 3.2121 no . .
H21B C44 3.1424 no . .
H21B C45 3.5961 no . .
H21B H7 3.1758 no . .
H21B H44 3.3124 no . .
H23 N3S 2.8491 no . .
H23 C3S 2.9744 no . .
H23 H3C 3.5834 no . .
H24 Cl8 3.4786 no . 3_666
H24 C3S 3.2190 no . .
H24 C3T 3.3381 no . .
H24 H3C 2.6411 no . .
H26 Cl8 2.9508 no . .
H26 N8 3.3122 no . .
H26 C25 3.4645 no . 3_666
H26 C28 3.1034 no . 3_666
H26 H8 2.4469 no . .
H26 H28A 2.9173 no . 3_666
H26 H28B 2.6149 no . 3_666
H27 Pd4 2.7627 no . .
H27 N7 3.3497 no . .
H27 N8 2.9675 no . .
H27 C43 3.3118 no . .
H27 C48 3.1440 no . .
H27 H7 3.2629 no . .
H27 H8 2.5828 no . .
H27 H28A 3.5447 no . 3_666
H27 H28B 3.2663 no . 3_666
H28A Cl3 3.4791 no . 1_554
H28A C25 3.1998 no . 3_666
H28A C26 2.8485 no . 3_666
H28A C27 3.2614 no . 3_666
H28A H19 3.0838 no . 3_666
H28A H26 2.9173 no . 3_666
H28A H27 3.5447 no . 3_666
H28A H28A 3.4727 no . 3_666
H28B Cl3 3.4841 no . 1_554
H28B Cl8 2.9011 no . 3_666
H28B C26 2.9896 no . 3_666
H28B C27 3.3621 no . 3_666
H28B H26 2.6149 no . 3_666
H28B H27 3.2663 no . 3_666
H30 Cl3 3.3533 no . 1_554
H30 Cl7 2.7938 no . 3_666
H30 Cl8 3.0800 no . 3_666
H30 H14A 2.8047 no . 1_554
H31 Cl7 3.5041 no . 3_666
H31 C89 3.5993 no . 1_554
H31 H14A 3.0914 no . 1_554
H31 H14B 3.5563 no . 1_554
H31 H89 3.5513 no . 1_554
H32 C85 2.9511 no . 1_554
H32 C86 3.0084 no . 1_554
H32 C87 3.0958 no . 1_554
H32 C88 3.1228 no . 1_554
H32 C89 3.0440 no . 1_554
H32 C90 3.0066 no . 1_554
H32 H86 3.5423 no . 1_554
H32 H89 3.5594 no . 1_554
H32 H90 3.5616 no . 1_554
H33 Cl1 3.4428 no . 3_766
H33 Cl13 3.1396 no . 1_554
H33 C85 3.2261 no . 1_554
H33 C90 3.3763 no . 1_554
H33 H90 3.3900 no . 1_554
H35A C46 3.2589 no . .
H35A C47 2.8617 no . .
H35A H46 3.0944 no . .
H35A H47 2.3981 no . .
H37 N3S 2.8827 no . .
H37 C3S 3.4404 no . .
H40 C40 3.3427 no . 3_766
H40 C41 3.1016 no . 3_766
H40 H5 3.1391 no . 3_766
H40 H40 3.2813 no . 3_766
H40 H41 2.8555 no . 3_766
H41 C40 3.2801 no . 3_766
H41 H40 2.8555 no . 3_766
H41 H42A 3.2724 no . 3_766
H41 H46 3.0944 no . .
H41 H47 3.4928 no . .
H42A Cl5 2.8469 no . 3_766
H42A H5 3.0201 no . 3_766
H42A H41 3.2724 no . 3_766
H44 Cl4 3.2040 no . .
H44 N1S 3.0211 no . .
H44 C1S 2.8929 no . .
H44 C1T 3.3112 no . .
H44 H1B 2.8483 no . .
H44 H21B 3.3124 no . .
H45 Cl2 3.5466 no . .
H45 N1S 2.9275 no . .
H45 C1S 3.3544 no . .
H45 C2T 3.2159 no . .
H45 C7 3.4352 no . .
H45 C13 3.4160 no . .
H45 H2B 3.0021 no . .
H45 H2D 2.5840 no . .
H45 H7B 2.5430 no . .
H45 H13 2.9188 no . .
H46 Cl13 3.4828 no . 3_767
H46 C7 3.5584 no . .
H46 C41 3.3914 no . .
H46 H2D 2.9884 no . .
H46 H7A 3.5019 no . .
H46 H7B 2.7434 no . .
H46 H35A 3.0944 no . .
H46 H41 3.0944 no . .
H47 Cl5 2.7752 no . .
H47 C35 3.3879 no . .
H47 H35A 2.3981 no . .
H47 H41 3.4928 no . .
H49A Cl5 2.9843 no . .
H49A O2W 3.0717 no . .
H49A C75 3.4411 no . 1_554
H49A H75 2.6974 no . 1_554
H49B Cl6 3.2425 no . .
H49B C74 2.7687 no . 1_554
H49B C75 2.6940 no . 1_554
H49B H74 2.3173 no . 1_554
H49B H75 2.1526 no . 1_554
H51 C74 3.0936 no . 1_554
H51 H74 2.6103 no . 1_554
H52 O1W 3.1630 no . .
H54 N2S 3.2148 no . .
H55 O2W 3.3634 no . .
H55 N2S 3.5131 no . .
H55 C2S 3.5336 no . .
H56C O1W 3.5287 no . .
H58A H65A 3.4959 no . 4_564
H58B O1W 3.4405 no . .
H59A O2W 3.2990 no . .
H59A H63A 3.5011 no . 4_564
H59B O2W 3.2583 no . .
H59B H63C 3.2516 no . 4_564
H60B H63C 3.2967 no . 4_564
H61A Cl12 3.4077 no . 4_564
H61B Cl12 3.1664 no . 4_564
H63A C58A 3.5015 no . 4_565
H63A C59A 3.3788 no . 4_565
H63A H59A 3.5011 no . 4_565
H63C Cl12 3.3555 no . 4_564
H63C C59B 3.2327 no . 4_565
H63C C60B 3.2745 no . 4_565
H63C H59B 3.2516 no . 4_565
H63C H60B 3.2967 no . 4_565
H63D Cl12 3.5205 no . 4_564
H65A N9A 3.5927 no . 4_565
H65A C57A 3.3097 no . 4_565
H65A C58A 3.4677 no . 4_565
H65A H9A 3.1558 no . 4_565
H65A H58A 3.4959 no . 4_565
H66A Pd5A 3.2300 no . 4_565
H66B Pd5B 3.4153 no . 4_565
H68A N2S 3.2871 no . .
H68B N2S 3.2560 no . .
H69A N2S 3.5857 no . .
H69B N2S 3.4682 no . .
H70A O3W 3.0584 no . .
H70C O3W 3.1634 no . .
H72 Cl9A 3.2380 no . 4_565
H72 Cl9B 2.8454 no . 4_565
H73 C3T 3.5044 no . 3_667
H73 H3D 2.6168 no . 3_667
H73 H17 3.1677 no . 3_667
H73 H18 3.1072 no . 3_667
H74 Cl6 3.3585 no . 1_556
H74 Cl8 3.1203 no . 1_556
H74 C18 3.4938 no . 3_667
H74 C49 3.2609 no . 1_556
H74 C51 3.3011 no . 1_556
H74 H3C 3.5754 no . 3_667
H74 H3D 3.5762 no . 3_667
H74 H18 2.5486 no . 3_667
H74 H49B 2.3173 no . 1_556
H74 H51 2.6103 no . 1_556
H75 Cl5 3.4203 no . 1_556
H75 Cl6 2.9303 no . 1_556
H75 O2W 3.5048 no . 1_556
H75 C49 2.8339 no . 1_556
H75 H49A 2.6974 no . 1_556
H75 H49B 2.1526 no . 1_556
H77A Cl5 3.1141 no . 1_556
H77A N1S 3.5049 no . .
H77A C1S 3.2942 no . .
H77A C1T 3.5824 no . .
H77A H1 3.5237 no . 3_767
H77A H1C 2.9726 no . .
H77B N1S 3.2123 no . .
H77B C1S 3.5351 no . .
H77B C2 3.2158 no . 3_767
H77B H1 3.0740 no . 3_767
H77B H2A 2.4850 no . 3_767
H79 Cl6 3.3172 no . 1_556
H79 C1T 3.3247 no . .
H79 C17 3.5030 no . 3_667
H79 C18 3.2323 no . 3_667
H79 H1C 2.4875 no . .
H79 H17 3.5511 no . 3_667
H79 H18 3.0723 no . 3_667
H80 Cl4 3.1283 no . .
H80 C15 3.4070 no . 3_667
H80 C16 2.8364 no . 3_667
H80 C17 2.7815 no . 3_667
H80 C18 3.3059 no . 3_667
H80 H16 3.0514 no . 3_667
H80 H17 2.9675 no . 3_667
H82 N2S 2.7991 no . .
H82 C2S 2.8867 no . .
H82 H2B 3.3522 no . .
H83 N1S 3.4736 no . .
H83 N2S 3.2340 no . .
H83 C2S 3.3107 no . .
H83 C2T 3.4161 no . .
H83 H2B 2.7178 no . .
H84B O3W 2.9196 no . .
H84B H16 3.5821 no . 3_667
H86 H32 3.5423 no . 1_556
H89 C5 3.3547 no . .
H89 C10 3.2815 no . .
H89 C11 2.8397 no . .
H89 C12 2.9933 no . .
H89 C13 3.5824 no . .
H89 C14 3.2469 no . .
H89 C32 3.5942 no . 1_556
H89 H4A 3.2972 no . .
H89 H5A 2.5165 no . .
H89 H12A 3.2395 no . .
H89 H14A 3.1411 no . .
H89 H14B 3.1240 no . .
H89 H31 3.5513 no . 1_556
H89 H32 3.5594 no . 1_556
H90 Cl1 2.8476 no . 3_767
H90 Cl2 2.7580 no . 3_767
H90 C32 3.5537 no . 1_556
H90 C33 3.4771 no . 1_556
H90 H5A 2.9038 no . .
H90 H12A 3.5785 no . .
H90 H32 3.5616 no . 1_556
H90 H33 3.3900 no . 1_556
H9 N3S 2.8798 no . .
H10 O3 3.2578 no . .
H10 N3S 3.2926 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 N1S . . 3_767 2.986(10) 1.000 2.151 139.9 no
N2 H2 Cl2 . . 3_767 3.225(6) 1.000 2.285 156.3 no
N3 H3 Cl7 . . 3_667 3.238(6) 1.000 2.362 145.7 no
N4 H4 Cl3 . . 3_667 3.300(7) 1.000 2.350 158.3 no
N5 H5 Cl1 . . 3_766 3.247(7) 1.000 2.465 134.8 no
N6 H6 Cl3 . . 1_554 3.151(6) 1.000 2.192 160.1 no
N7 H7 Cl4 . . . 3.290(7) 1.000 2.309 166.5 no
N9A H9A N9B . . . 0.52(4) 1.000 0.508 14.0 no
N9B H9B N9A . . . 0.52(4) 1.000 1.515 3.9 no
N10A H10A Cl12 . . 4_564 3.068(12) 1.000 2.112 159.3 no
N10A H10A N10B . . . 0.534(14) 1.000 1.209 25.8 no
N10B H10B Cl9A . . . 2.524(13) 1.000 2.354 87.9 no
N10B H10B Cl12 . . 4_564 3.260(10) 1.000 2.384 145.9 no
N10B H10B N10A . . . 0.534(14) 1.000 1.079 29.5 no
N11 H11A Cl9A . . 4_565 3.298(14) 1.000 2.444 143.0 no
N11 H11A Cl9B . . 4_565 3.179(14) 1.000 2.268 150.7 no
N11 H11B Cl9A . . 4_565 3.298(14) 1.000 2.418 146.5 no
N11 H11B Cl9B . . 4_565 3.179(14) 1.000 2.258 152.4 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 166.4(3) no . . . .
Cl1 Pd1 N1 C42 -65.9(4) no . . . .
Cl2 Pd1 N2 C6 -162.8(3) no . . . .
Cl2 Pd1 N2 C7 68.9(3) no . . . .
N1 Pd1 N2 C6 17.4(3) no . . . .
N1 Pd1 N2 C7 -110.9(4) no . . . .
N2 Pd1 N1 C1 -12.1(3) no . . . .
N2 Pd1 N1 C42 115.6(4) no . . . .
Cl3 Pd2 N3 C14 -71.5(3) no . . . .
Cl3 Pd2 N3 C15 157.8(3) no . . . .
Cl4 Pd2 N4 C20 -164.3(3) no . . . .
Cl4 Pd2 N4 C21 68.5(4) no . . . .
N3 Pd2 N4 C20 18.8(4) no . . . .
N3 Pd2 N4 C21 -108.4(4) no . . . .
N4 Pd2 N3 C14 115.5(4) no . . . .
N4 Pd2 N3 C15 -15.3(4) no . . . .
Cl5 Pd3 N5 C34 -161.8(3) no . . . .
Cl5 Pd3 N5 C35 74.6(4) no . . . .
Cl6 Pd3 N6 C28 -57.5(4) no . . . .
Cl6 Pd3 N6 C29 170.8(3) no . . . .
N5 Pd3 N6 C28 120.3(4) no . . . .
N5 Pd3 N6 C29 -11.4(3) no . . . .
N6 Pd3 N5 C34 13.6(3) no . . . .
N6 Pd3 N5 C35 -110.0(4) no . . . .
Cl7 Pd4 N7 C43 164.8(3) no . . . .
Cl7 Pd4 N7 C84 -71.1(3) no . . . .
Cl8 Pd4 N8 C48 -164.4(4) no . . . .
Cl8 Pd4 N8 C49 67.1(4) no . . . .
N7 Pd4 N8 C48 14.1(5) no . . . .
N7 Pd4 N8 C49 -114.4(4) no . . . .
N8 Pd4 N7 C43 -15.5(4) no . . . .
N8 Pd4 N7 C84 108.6(4) no . . . .
Cl1A Pd5A N9A C56A -79.2(14) no . . . .
Cl1A Pd5A N9A C57A 163.8(13) no . . . .
Cl9A Pd5A N10A C62A -169.6(6) no . . . .
Cl9A Pd5A N10A C63A 81.8(8) no . . . .
N9A Pd5A N10A C62A 10.0(9) no . . . .
N9A Pd5A N10A C63A -98.6(11) no . . . .
N10A Pd5A N9A C56A 99.2(12) no . . . .
N10A Pd5A N9A C57A -17.8(13) no . . . .
Cl1B Pd5B N9B C56B -64.0(11) no . . . .
Cl1B Pd5B N9B C57B 160.0(11) no . . . .
Cl1B Pd5B N10B C62B 152.3(12) no . . . .
Cl1B Pd5B N10B C63B 80.8(17) no . . . .
Cl9B Pd5B N10B C62B -157.5(4) no . . . .
Cl9B Pd5B N10B C63B 131.0(11) no . . . .
N9B Pd5B N10B C62B 23.5(7) no . . . .
N9B Pd5B N10B C63B -48.0(13) no . . . .
N10B Pd5B N9B C56B 100.5(10) no . . . .
N10B Pd5B N9B C57B -35.6(12) no . . . .
Cl11 Pd6 N12 C76 161.4(5) no . . . .
Cl11 Pd6 N12 C77 -71.1(6) no . . . .
Cl12 Pd6 N11 C70A 85.9(6) no . . . .
Cl12 Pd6 N11 C70B 78.8(6) no . . . .
Cl12 Pd6 N11 C71 -148.5(5) no . . . .
N11 Pd6 N12 C76 -21.4(5) no . . . .
N11 Pd6 N12 C77 106.1(6) no . . . .
N12 Pd6 N11 C70A -104.0(7) no . . . .
N12 Pd6 N11 C70B -111.2(7) no . . . .
N12 Pd6 N11 C71 21.6(6) no . . . .
O1 S1 C88 C87 -76(2) no . . . .
O1 S1 C88 C89 105(2) no . . . .
O2 S1 C88 C87 32(2) no . . . .
O2 S1 C88 C89 -147(2) no . . . .
O3 S1 C88 C87 169.2(19) no . . . .
O3 S1 C88 C89 -10(3) no . . . .
Pd1 N1 C1 C2 -167.8(5) no . . . .
Pd1 N1 C1 C6 3.2(8) no . . . .
Pd1 N1 C42 C39 -49.5(8) no . . . .
C1 N1 C42 C39 75.4(8) no . . . .
C42 N1 C1 C2 62.8(9) no . . . .
C42 N1 C1 C6 -126.1(7) no . . . .
Pd1 N2 C6 C1 -22.2(7) no . . . .
Pd1 N2 C6 C5 165.7(4) no . . . .
Pd1 N2 C7 C8 -174.4(4) no . . . .
C6 N2 C7 C8 64.5(8) no . . . .
C7 N2 C6 C1 102.0(7) no . . . .
C7 N2 C6 C5 -70.1(7) no . . . .
Pd2 N3 C14 C11 -53.2(6) no . . . .
Pd2 N3 C15 C16 -168.5(5) no . . . .
Pd2 N3 C15 C20 8.8(7) no . . . .
C14 N3 C15 C16 59.5(9) no . . . .
C14 N3 C15 C20 -123.2(6) no . . . .
C15 N3 C14 C11 74.5(7) no . . . .
Pd2 N4 C20 C15 -19.6(7) no . . . .
Pd2 N4 C20 C19 158.2(5) no . . . .
Pd2 N4 C21 C22 -171.6(4) no . . . .
C20 N4 C21 C22 65.4(8) no . . . .
C21 N4 C20 C15 105.3(6) no . . . .
C21 N4 C20 C19 -76.9(8) no . . . .
Pd3 N5 C34 C29 -14.2(6) no . . . .
Pd3 N5 C34 C33 168.9(4) no . . . .
Pd3 N5 C35 C36 -161.2(5) no . . . .
C34 N5 C35 C36 79.0(8) no . . . .
C35 N5 C34 C29 105.8(7) no . . . .
C35 N5 C34 C33 -71.1(8) no . . . .
Pd3 N6 C28 C25 -56.8(9) no . . . .
Pd3 N6 C29 C30 -171.4(4) no . . . .
Pd3 N6 C29 C34 6.4(8) no . . . .
C28 N6 C29 C30 56.4(7) no . . . .
C28 N6 C29 C34 -125.8(7) no . . . .
C29 N6 C28 C25 72.2(9) no . . . .
Pd4 N7 C43 C44 -160.8(5) no . . . .
Pd4 N7 C43 C48 14.4(8) no . . . .
Pd4 N7 C84 C81 175.1(5) no . . . .
C43 N7 C84 C81 -64.8(8) no . . . .
C84 N7 C43 C44 76.6(8) no . . . .
C84 N7 C43 C48 -108.2(7) no . . . .
Pd4 N8 C48 C43 -10.6(10) no . . . .
Pd4 N8 C48 C47 169.7(6) no . . . .
Pd4 N8 C49 C50 48.3(9) no . . . .
C48 N8 C49 C50 -74.5(10) no . . . .
C49 N8 C48 C43 116.4(8) no . . . .
C49 N8 C48 C47 -63.4(11) no . . . .
Pd5A N9A C56A C53 167.2(17) no . . . .
Pd5A N9A C57A C58A -163.6(16) no . . . .
Pd5A N9A C57A C62A 23(2) no . . . .
C56A N9A C57A C58A 77(3) no . . . .
C56A N9A C57A C62A -96(2) no . . . .
C57A N9A C56A C53 -82(3) no . . . .
Pd5B N9B C56B C53 -173.9(14) no . . . .
Pd5B N9B C57B C58B -150.1(13) no . . . .
Pd5B N9B C57B C62B 30.6(18) no . . . .
C56B N9B C57B C58B 87(3) no . . . .
C56B N9B C57B C62B -92(2) no . . . .
C57B N9B C56B C53 -50(3) no . . . .
Pd5A N10A C62A C57A 1(2) no . . . .
Pd5A N10A C62A C61A 169.3(18) no . . . .
Pd5A N10A C63A C64A 27(2) no . . . .
C62A N10A C63A C64A -82.3(17) no . . . .
C63A N10A C62A C57A 130.8(19) no . . . .
C63A N10A C62A C61A -61(2) no . . . .
Pd5B N10B C62B C57B -12.0(14) no . . . .
Pd5B N10B C62B C61B 151.1(18) no . . . .
Pd5B N10B C63B C64B -26(2) no . . . .
C62B N10B C63B C64B -98.8(10) no . . . .
C63B N10B C62B C57B 137.3(16) no . . . .
C63B N10B C62B C61B -60(2) no . . . .
Pd6 N11 C70A C67A -62(3) no . . . .
Pd6 N11 C70B C67B -60(5) no . . . .
Pd6 N11 C71 C72 166.0(5) no . . . .
Pd6 N11 C71 C76 -19.8(10) no . . . .
C70A N11 C71 C72 -63(2) no . . . .
C70A N11 C71 C76 111(2) no . . . .
C71 N11 C70A C67A 176.6(15) no . . . .
C70B N11 C71 C72 -60(3) no . . . .
C70B N11 C71 C76 114(3) no . . . .
C71 N11 C70B C67B 174(3) no . . . .
Pd6 N12 C76 C71 16.3(9) no . . . .
Pd6 N12 C76 C75 -164.0(6) no . . . .
Pd6 N12 C77 C78 -65.0(11) no . . . .
C76 N12 C77 C78 59.8(11) no . . . .
C77 N12 C76 C71 -114.5(9) no . . . .
C77 N12 C76 C75 65.2(11) no . . . .
N1 C1 C2 C3 176.1(7) no . . . .
N1 C1 C6 N2 13.3(10) no . . . .
N1 C1 C6 C5 -174.4(5) no . . . .
C2 C1 C6 N2 -175.9(7) no . . . .
C2 C1 C6 C5 -3.7(12) no . . . .
C6 C1 C2 C3 5.5(13) no . . . .
C1 C2 C3 C4 -5.1(15) no . . . .
C2 C3 C4 C5 3.4(17) no . . . .
C3 C4 C5 C6 -1.6(15) no . . . .
C4 C5 C6 N2 174.1(8) no . . . .
C4 C5 C6 C1 1.8(12) no . . . .
N2 C7 C8 C9 -98.1(8) no . . . .
N2 C7 C8 C13 74.9(9) no . . . .
C7 C8 C9 C10 174.5(6) no . . . .
C7 C8 C13 C12 -175.1(7) no . . . .
C9 C8 C13 C12 -2.0(12) no . . . .
C13 C8 C9 C10 1.4(11) no . . . .
C8 C9 C10 C11 0.6(11) no . . . .
C9 C10 C11 C12 -1.9(11) no . . . .
C9 C10 C11 C14 178.1(6) no . . . .
C10 C11 C12 C13 1.4(11) no . . . .
C10 C11 C14 N3 -81.5(9) no . . . .
C12 C11 C14 N3 98.6(8) no . . . .
C14 C11 C12 C13 -178.7(6) no . . . .
C11 C12 C13 C8 0.6(12) no . . . .
N3 C15 C16 C17 173.6(6) no . . . .
N3 C15 C20 N4 7.4(9) no . . . .
N3 C15 C20 C19 -170.5(6) no . . . .
C16 C15 C20 N4 -175.3(7) no . . . .
C16 C15 C20 C19 6.8(11) no . . . .
C20 C15 C16 C17 -3.5(11) no . . . .
C15 C16 C17 C18 -0.6(14) no . . . .
C16 C17 C18 C19 1.2(15) no . . . .
C17 C18 C19 C20 2.2(13) no . . . .
C18 C19 C20 N4 176.1(7) no . . . .
C18 C19 C20 C15 -6.2(12) no . . . .
N4 C21 C22 C23 -91.5(8) no . . . .
N4 C21 C22 C27 86.1(8) no . . . .
C21 C22 C23 C24 175.0(6) no . . . .
C21 C22 C27 C26 -178.4(6) no . . . .
C23 C22 C27 C26 -0.7(12) no . . . .
C27 C22 C23 C24 -2.5(12) no . . . .
C22 C23 C24 C25 4.1(12) no . . . .
C23 C24 C25 C26 -2.4(12) no . . . .
C23 C24 C25 C28 177.3(7) no . . . .
C24 C25 C26 C27 -0.7(12) no . . . .
C24 C25 C28 N6 -74.6(11) no . . . .
C26 C25 C28 N6 105.1(9) no . . . .
C28 C25 C26 C27 179.5(7) no . . . .
C25 C26 C27 C22 2.3(12) no . . . .
N6 C29 C30 C31 175.6(6) no . . . .
N6 C29 C34 N5 5.4(9) no . . . .
N6 C29 C34 C33 -178.0(5) no . . . .
C30 C29 C34 N5 -176.7(5) no . . . .
C30 C29 C34 C33 -0.2(11) no . . . .
C34 C29 C30 C31 -2.3(10) no . . . .
C29 C30 C31 C32 5.4(12) no . . . .
C30 C31 C32 C33 -6.0(13) no . . . .
C31 C32 C33 C34 3.1(13) no . . . .
C32 C33 C34 N5 176.1(7) no . . . .
C32 C33 C34 C29 -0.3(12) no . . . .
N5 C35 C36 C37 -97.4(9) no . . . .
N5 C35 C36 C41 83.5(9) no . . . .
C35 C36 C37 C38 179.7(6) no . . . .
C35 C36 C41 C40 179.8(6) no . . . .
C37 C36 C41 C40 0.7(11) no . . . .
C41 C36 C37 C38 -1.1(11) no . . . .
C36 C37 C38 C39 0.6(12) no . . . .
C37 C38 C39 C40 0.3(11) no . . . .
C37 C38 C39 C42 177.6(6) no . . . .
C38 C39 C40 C41 -0.7(11) no . . . .
C38 C39 C42 N1 -87.0(9) no . . . .
C40 C39 C42 N1 90.3(8) no . . . .
C42 C39 C40 C41 -178.2(6) no . . . .
C39 C40 C41 C36 0.2(11) no . . . .
N7 C43 C44 C45 179.8(6) no . . . .
N7 C43 C48 N8 -2.6(12) no . . . .
N7 C43 C48 C47 177.2(6) no . . . .
C44 C43 C48 N8 172.7(7) no . . . .
C44 C43 C48 C47 -7.6(12) no . . . .
C48 C43 C44 C45 4.7(12) no . . . .
C43 C44 C45 C46 -1.3(12) no . . . .
C44 C45 C46 C47 1.2(15) no . . . .
C45 C46 C47 C48 -4.1(16) no . . . .
C46 C47 C48 N8 -172.9(9) no . . . .
C46 C47 C48 C43 7.4(15) no . . . .
N8 C49 C50 C51 -91.7(11) no . . . .
N8 C49 C50 C55 88.9(12) no . . . .
C49 C50 C51 C52 -179.5(9) no . . . .
C49 C50 C55 C54 -179.4(9) no . . . .
C51 C50 C55 C54 1.1(17) no . . . .
C55 C50 C51 C52 -0.1(18) no . . . .
C50 C51 C52 C53 2(2) no . . . .
C51 C52 C53 C54 -4(2) no . . . .
C51 C52 C53 C56A 177.9(13) no . . . .
C51 C52 C53 C56B 174.3(12) no . . . .
C52 C53 C54 C55 5.1(19) no . . . .
C52 C53 C56A N9A -79(3) no . . . .
C52 C53 C56B N9B -95(2) no . . . .
C54 C53 C56A N9A 103(2) no . . . .
C56A C53 C54 C55 -176.4(15) no . . . .
C54 C53 C56B N9B 83(2) no . . . .
C56B C53 C54 C55 -172.7(17) no . . . .
C56A C53 C56B N9B 91(4) no . . . .
C56B C53 C56A N9A -70(4) no . . . .
C53 C54 C55 C50 -3.8(19) no . . . .
N9A C57A C58A C59A -169(2) no . . . .
N9A C57A C62A N10A -19(3) no . . . .
N9A C57A C62A C61A 171.5(19) no . . . .
C58A C57A C62A N10A 168.4(19) no . . . .
C58A C57A C62A C61A -1(3) no . . . .
C62A C57A C58A C59A 4(4) no . . . .
N9B C57B C58B C59B -177.4(16) no . . . .
N9B C57B C62B N10B -12(2) no . . . .
N9B C57B C62B C61B 179.4(14) no . . . .
C58B C57B C62B N10B 168.9(19) no . . . .
C58B C57B C62B C61B 0(3) no . . . .
C62B C57B C58B C59B 2(4) no . . . .
C57A C58A C59A C60A -4(4) no . . . .
C57B C58B C59B C60B -1(3) no . . . .
C58A C59A C60A C61A 1(4) no . . . .
C58B C59B C60B C61B -1(3) no . . . .
C59A C60A C61A C62A 2(4) no . . . .
C59B C60B C61B C62B 4(4) no . . . .
C60A C61A C62A N10A -170(2) no . . . .
C60A C61A C62A C57A -1(4) no . . . .
C60B C61B C62B N10B -169(2) no . . . .
C60B C61B C62B C57B -3(3) no . . . .
N10A C63A C64A C65A -73(2) no . . . .
N10A C63A C64A C69A 100(3) no . . . .
N10B C63B C64B C65B -54(2) no . . . .
N10B C63B C64B C69B 133.5(14) no . . . .
C63A C64A C65A C66A 172.8(17) no . . . .
C63A C64A C69A C68A -172(2) no . . . .
C65A C64A C69A C68A 2(4) no . . . .
C69A C64A C65A C66A -1(3) no . . . .
C63B C64B C65B C66B -171.9(15) no . . . .
C63B C64B C69B C68B 173.4(15) no . . . .
C65B C64B C69B C68B 0(3) no . . . .
C69B C64B C65B C66B 1(3) no . . . .
C64A C65A C66A C67A 0(3) no . . . .
C64B C65B C66B C67B -1(3) no . . . .
C65A C66A C67A C68A 1(3) no . . . .
C65A C66A C67A C70A -165.1(18) no . . . .
C65B C66B C67B C68B 0(3) no . . . .
C65B C66B C67B C70B 167.2(17) no . . . .
C66A C67A C68A C69A -0(3) no . . . .
C66A C67A C70A N11 -92(3) no . . . .
C68A C67A C70A N11 103(3) no . . . .
C70A C67A C68A C69A 165(2) no . . . .
C66B C67B C68B C69B 1(3) no . . . .
C66B C67B C70B N11 -83(5) no . . . .
C68B C67B C70B N11 84(5) no . . . .
C70B C67B C68B C69B -166(2) no . . . .
C67A C68A C69A C64A -1(4) no . . . .
C67B C68B C69B C64B -1(3) no . . . .
N11 C71 C72 C73 177.6(9) no . . . .
N11 C71 C76 N12 2.9(13) no . . . .
N11 C71 C76 C75 -176.8(8) no . . . .
C72 C71 C76 N12 177.4(8) no . . . .
C72 C71 C76 C75 -2.3(13) no . . . .
C76 C71 C72 C73 2.9(14) no . . . .
C71 C72 C73 C74 -1.6(16) no . . . .
C72 C73 C74 C75 -0.4(18) no . . . .
C73 C74 C75 C76 1.1(18) no . . . .
C74 C75 C76 N12 -179.3(9) no . . . .
C74 C75 C76 C71 0.3(16) no . . . .
N12 C77 C78 C79 -90.3(11) no . . . .
N12 C77 C78 C83 95.5(11) no . . . .
C77 C78 C79 C80 179.0(8) no . . . .
C77 C78 C83 C82 179.1(8) no . . . .
C79 C78 C83 C82 4.8(13) no . . . .
C83 C78 C79 C80 -6.8(14) no . . . .
C78 C79 C80 C81 4.7(13) no . . . .
C79 C80 C81 C82 -0.7(12) no . . . .
C79 C80 C81 C84 177.0(7) no . . . .
C80 C81 C82 C83 -1.0(12) no . . . .
C80 C81 C84 N7 -76.0(10) no . . . .
C82 C81 C84 N7 101.7(9) no . . . .
C84 C81 C82 C83 -178.6(7) no . . . .
C81 C82 C83 C78 -1.0(13) no . . . .
Cl13 C85 C86 C87 176.5(14) no . . . .
Cl13 C85 C90 C89 -174.5(12) no . . . .
C86 C85 C90 C89 6(3) no . . . .
C90 C85 C86 C87 -4(3) no . . . .
C85 C86 C87 C88 1(3) no . . . .
C86 C87 C88 S1 -179.2(18) no . . . .
C86 C87 C88 C89 -0(3) no . . . .
S1 C88 C89 C90 -178.8(13) no . . . .
C87 C88 C89 C90 2(3) no . . . .
C88 C89 C90 C85 -5(3) no . . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.197 0.250 -0.014 2401 308 ' '
2 0.197 0.750 -0.031 2400 304 ' '
