#------------------------------------------------------------------------------
#$Date: 2017-01-06 20:14:13 +0200 (Fri, 06 Jan 2017) $
#$Revision: 189988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119363.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_7119363
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), 0.41(C7 H9 N O2 S), 3.88(C2 H3 N), 3(H2 O)'
_chemical_formula_sum            'C94.65 H105.36 Cl12 N16.29 O3.82 Pd6 S0.41'
_chemical_formula_weight         2609.30
_chemical_name_common            sulfonamide_MMF
_chemical_name_systematic        sulfonamide_MMF
_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                 90.7569(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.5493(9)
_cell_length_b                   51.784(3)
_cell_length_c                   14.2759(7)
_cell_measurement_reflns_used    65487
_cell_measurement_temperature    96
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.99
_cell_volume                     14450.8(13)
_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      96
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.969
_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  0.1299
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            119637
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.989
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5217.64
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1144
_refine_ls_number_reflns         32140
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1889P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3281
_refine_ls_wR_factor_ref         0.3675
_reflns_number_gt                15808
_reflns_number_total             32140
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6cc02621d2_3.cif
_cod_data_source_block           sulfonamide_MMF
_cod_original_cell_volume        14450.8(12)
_cod_database_code               7119363
_solvent_exptl_crystal_recrystallization_method acetonitrile
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 -0.03045(3) 0.51392(2) 0.17343(6) 0.0675(2) Uani 1 4 d . . .
Pd2 Pd 0.41885(3) 0.51242(2) -0.01286(5) 0.0615(2) Uani 1 4 d . . .
Pd3 Pd 0.28880(4) 0.47866(2) 0.59650(5) 0.0728(2) Uani 1 4 d . . .
Pd4 Pd 0.43143(4) 0.42293(2) 0.28161(6) 0.0731(2) Uani 1 4 d . . .
Pd5 Pd 0.33670(10) 0.25327(3) 0.22246(14) 0.1611(8) Uani 1 4 d . . .
Pd6 Pd 0.19345(5) 0.33756(2) -0.24120(8) 0.0922(3) Uani 1 4 d . . .
Cl1 Cl -0.12268(12) 0.49729(6) 0.25255(19) 0.0766(7) Uani 1 4 d . . .
Cl2 Cl -0.00097(13) 0.47449(5) 0.11308(19) 0.0772(7) Uani 1 4 d . . .
Cl3 Cl 0.42362(11) 0.50816(5) -0.17359(16) 0.0692(6) Uani 1 4 d . . .
Cl4 Cl 0.41998(11) 0.46825(5) 0.01305(16) 0.0659(5) Uani 1 4 d . . .
Cl5 Cl 0.21011(14) 0.44690(6) 0.5628(2) 0.0859(8) Uani 1 4 d . . .
Cl6 Cl 0.37391(13) 0.44965(6) 0.6292(2) 0.0855(7) Uani 1 4 d . . .
Cl7 Cl 0.52650(13) 0.41457(6) 0.19410(19) 0.0773(7) Uani 1 4 d . . .
Cl8 Cl 0.49204(15) 0.42397(6) 0.4206(2) 0.0882(8) Uani 1 4 d . . .
Cl9 Cl 0.3383(4) 0.21393(9) 0.1466(5) 0.225(4) Uani 1 4 d . . .
Cl10 Cl 0.4554(4) 0.25731(17) 0.2256(6) 0.230(4) Uani 1 4 d . . .
Cl11 Cl 0.08438(17) 0.35016(7) -0.2806(3) 0.1179(13) Uani 1 4 d . . .
Cl12 Cl 0.1546(2) 0.29745(7) -0.1993(3) 0.1191(13) Uani 1 4 d . . .
S1 S 0.2289(12) 0.6366(4) 0.8566(16) 0.256(8) Uiso 0.4123 4 d . . .
O1W O 0.4291(9) 0.2904(3) 0.4536(14) 0.210(7) Uiso 1 4 d . . .
O1 O 0.188(2) 0.6634(6) 0.905(3) 0.263(16) Uiso 0.4123 4 d . . .
O2W O 0.1541(8) 0.3767(3) 0.5117(12) 0.182(5) Uiso 1 4 d . . .
O2 O 0.270(2) 0.6464(8) 0.755(3) 0.299(17) Uiso 0.4123 4 d . . .
O3W O 0.4961(13) 0.3412(5) 0.054(2) 0.303(12) Uiso 1 4 d . . .
N1 N -0.0494(4) 0.55047(16) 0.2218(6) 0.074(2) Uani 1 4 d . . .
N1S N 0.1660(5) 0.44771(17) -0.0935(8) 0.079(2) Uiso 0.934 4 d . . .
N2 N 0.0487(4) 0.53072(17) 0.1021(7) 0.074(2) Uani 1 4 d . . .
N2S N 0.1045(10) 0.3602(3) 0.1132(16) 0.171(7) Uiso 0.8892 4 d . . .
N3 N 0.4122(4) 0.55201(15) -0.0248(6) 0.0644(19) Uani 1 4 d . . .
N3S N 0.2609(12) 0.5961(4) 0.3268(17) 0.182(8) Uiso 0.8827 4 d . . .
N4 N 0.4279(4) 0.52000(17) 0.1282(5) 0.0654(19) Uani 1 4 d . . .
N5 N 0.2188(4) 0.50651(18) 0.5626(7) 0.077(2) Uani 1 4 d . . .
N6 N 0.3509(4) 0.50915(17) 0.6315(6) 0.074(2) Uani 1 4 d . . .
N6S N -0.098(2) 0.5905(9) 0.608(4) 0.32(3) Uiso 0.5877 4 d . . .
N7 N 0.3722(4) 0.42387(15) 0.1635(6) 0.076(2) Uani 1 4 d . . .
N7S N -0.0974(17) 0.3292(7) 0.005(3) 0.202(13) Uiso 0.5883 4 d . . .
N8 N 0.3411(5) 0.42855(18) 0.3484(6) 0.086(3) Uani 1 4 d . . .
N9 N 0.3279(8) 0.2873(3) 0.2884(12) 0.162(7) Uani 1 4 d . . .
N10 N 0.2363(8) 0.2512(2) 0.2252(11) 0.136(5) Uani 1 4 d . . .
N11 N 0.2936(6) 0.32899(18) -0.2095(7) 0.097(3) Uani 1 4 d . . .
N12 N 0.2310(5) 0.37042(17) -0.2916(7) 0.082(2) Uani 1 4 d . . .
N13 N 0.282(2) 0.6215(9) 0.933(3) 0.258(17) Uiso 0.4123 4 d . . .
C1 C -0.0075(6) 0.5683(2) 0.1670(10) 0.086(3) Uani 1 4 d . . .
C1S C 0.2135(5) 0.45689(19) -0.1217(9) 0.072(3) Uiso 0.934 4 d . . .
C1T C 0.2773(5) 0.46890(18) -0.1577(8) 0.069(3) Uiso 0.934 4 d . . .
C2 C -0.0170(6) 0.5950(3) 0.1718(11) 0.096(4) Uani 1 4 d . . .
C2S C 0.0955(10) 0.3817(3) 0.1148(15) 0.126(6) Uiso 0.8892 4 d . . .
C2T C 0.0794(10) 0.4092(3) 0.0995(15) 0.133(6) Uiso 0.8892 4 d . . .
C3 C 0.0194(7) 0.6120(3) 0.1175(13) 0.113(5) Uani 1 4 d . . .
C3S C 0.3076(17) 0.6048(7) 0.359(2) 0.228(14) Uiso 0.8827 4 d . . .
C3T C 0.3652(17) 0.6107(8) 0.429(3) 0.32(2) Uiso 0.8827 4 d . . .
C4 C 0.0632(7) 0.6008(3) 0.0521(13) 0.117(5) Uani 1 4 d . . .
C5 C 0.0736(6) 0.5752(2) 0.0460(10) 0.087(3) Uani 1 4 d . . .
C6 C 0.0340(5) 0.55836(19) 0.1064(7) 0.066(2) Uani 1 4 d . . .
C6S C -0.0582(16) 0.5754(6) 0.619(3) 0.164(13) Uiso 0.5877 4 d . . .
C6T C 0.0062(12) 0.5604(5) 0.638(2) 0.113(7) Uiso 0.5877 4 d . . .
C7 C 0.1158(4) 0.5229(2) 0.1465(8) 0.072(3) Uani 1 4 d . . .
C7S C -0.049(2) 0.3241(10) -0.030(4) 0.25(2) Uiso 0.5883 4 d . . .
C7T C 0.0184(16) 0.3113(6) -0.050(3) 0.153(11) Uiso 0.5883 4 d . . .
C8 C 0.1771(5) 0.5333(2) 0.0940(8) 0.073(3) Uani 1 4 d . . .
C9 C 0.2137(5) 0.5539(2) 0.1284(7) 0.072(3) Uani 1 4 d . . .
C10 C 0.2662(5) 0.5634(2) 0.0779(8) 0.072(3) Uani 1 4 d . . .
C11 C 0.2854(5) 0.5527(2) -0.0056(7) 0.067(2) Uani 1 4 d . . .
C12 C 0.2495(5) 0.5323(2) -0.0404(8) 0.075(3) Uani 1 4 d . . .
C13 C 0.1943(5) 0.5222(2) 0.0116(8) 0.074(3) Uani 1 4 d . . .
C14 C 0.3459(5) 0.5626(2) -0.0619(7) 0.071(3) Uani 1 4 d . . .
C15 C 0.4370(4) 0.5631(2) 0.0666(8) 0.072(3) Uani 1 4 d . . .
C16 C 0.4507(5) 0.5887(2) 0.0735(9) 0.079(3) Uani 1 4 d . . .
C17 C 0.4804(6) 0.5975(2) 0.1595(9) 0.085(3) Uani 1 4 d . . .
C18 C 0.4940(6) 0.5808(3) 0.2288(7) 0.083(3) Uani 1 4 d . . .
C19 C 0.4806(5) 0.5550(2) 0.2227(7) 0.072(3) Uani 1 4 d . . .
C20 C 0.4480(4) 0.5461(2) 0.1369(7) 0.064(2) Uani 1 4 d . . .
C21 C 0.3646(5) 0.5120(2) 0.1808(7) 0.072(3) Uani 1 4 d . . .
C22 C 0.3728(4) 0.51252(19) 0.2812(6) 0.063(2) Uani 1 4 d . . .
C23 C 0.3597(5) 0.5342(2) 0.3353(7) 0.068(2) Uani 1 4 d . . .
C24 C 0.3750(5) 0.5345(2) 0.4295(7) 0.070(2) Uani 1 4 d . . .
C25 C 0.4005(4) 0.5128(2) 0.4749(7) 0.070(3) Uani 1 4 d . . .
C26 C 0.4129(5) 0.4918(2) 0.4226(7) 0.073(3) Uani 1 4 d . . .
C27 C 0.4015(5) 0.4915(2) 0.3277(8) 0.076(3) Uani 1 4 d . . .
C28 C 0.4150(5) 0.5126(2) 0.5789(8) 0.079(3) Uani 1 4 d . . .
C29 C 0.3081(5) 0.5329(2) 0.6351(7) 0.072(3) Uani 1 4 d . . .
C30 C 0.3336(5) 0.5557(2) 0.6750(7) 0.075(3) Uani 1 4 d . . .
C31 C 0.2927(6) 0.5757(2) 0.6813(8) 0.083(3) Uani 1 4 d . . .
C32 C 0.2243(7) 0.5748(3) 0.6515(11) 0.103(4) Uani 1 4 d . . .
C33 C 0.1985(6) 0.5515(3) 0.6123(9) 0.094(4) Uani 1 4 d . . .
C34 C 0.2433(4) 0.53180(18) 0.6084(5) 0.055(2) Uani 1 4 d . . .
C35 C 0.2104(5) 0.5079(2) 0.4587(7) 0.074(3) Uani 1 4 d . . .
C36 C 0.1453(5) 0.5199(3) 0.4258(7) 0.082(3) Uani 1 4 d . . .
C37 C 0.1447(6) 0.5465(3) 0.3944(8) 0.086(3) Uani 1 4 d . . .
C38 C 0.0826(5) 0.5569(2) 0.3661(8) 0.079(3) Uani 1 4 d . . .
C39 C 0.0239(5) 0.5419(3) 0.3642(8) 0.083(3) Uani 1 4 d . . .
C40 C 0.0249(6) 0.5165(2) 0.3915(8) 0.080(3) Uani 1 4 d . . .
C41 C 0.0844(5) 0.5060(3) 0.4229(7) 0.082(3) Uani 1 4 d . . .
C42 C -0.0456(5) 0.5543(3) 0.3234(9) 0.088(3) Uani 1 4 d . . .
C43 C 0.3063(4) 0.4354(2) 0.1865(7) 0.071(2) Uani 1 4 d . . .
C44 C 0.2617(5) 0.4455(2) 0.1203(8) 0.077(3) Uani 1 4 d . . .
C45 C 0.1985(5) 0.4561(2) 0.1442(8) 0.081(3) Uani 1 4 d . . .
C46 C 0.1836(6) 0.4566(3) 0.2395(8) 0.088(3) Uani 1 4 d . . .
C47 C 0.2267(6) 0.4476(3) 0.3052(9) 0.097(4) Uani 1 4 d . . .
C48 C 0.2906(5) 0.4370(2) 0.2807(8) 0.080(3) Uani 1 4 d . . .
C49 C 0.3181(8) 0.4066(2) 0.4114(9) 0.108(4) Uani 1 4 d . . .
C50 C 0.3214(7) 0.3818(3) 0.3589(9) 0.101(4) Uani 1 4 d . . .
C51 C 0.3836(7) 0.3676(3) 0.3616(11) 0.105(4) Uani 1 4 d . . .
C52 C 0.3898(9) 0.3441(4) 0.3109(12) 0.119(5) Uani 1 4 d . . .
C53 C 0.3349(8) 0.3347(3) 0.2658(11) 0.110(5) Uani 1 4 d . . .
C54 C 0.2726(9) 0.3479(3) 0.2642(11) 0.113(5) Uani 1 4 d . . .
C55 C 0.2682(8) 0.3712(3) 0.3094(11) 0.103(4) Uani 1 4 d . . .
C56 C 0.3408(10) 0.3090(3) 0.2212(12) 0.143(7) Uani 1 4 d . . .
C57 C 0.2604(8) 0.2871(3) 0.3312(12) 0.135(4) Uani 1 4 d . . .
C58 C 0.2477(9) 0.3039(3) 0.4067(12) 0.140(4) Uani 1 4 d . . .
C59 C 0.1846(10) 0.3047(3) 0.4459(13) 0.156(4) Uani 1 4 d . . .
C60 C 0.1322(10) 0.2881(3) 0.4045(13) 0.157(4) Uani 1 4 d . . .
C61 C 0.1487(9) 0.2717(3) 0.3319(13) 0.154(4) Uani 1 4 d . . .
C62 C 0.2100(9) 0.2711(3) 0.2916(11) 0.140(4) Uani 1 4 d . . .
C63 C 0.1938(9) 0.2536(3) 0.1391(12) 0.154(9) Uani 1 4 d . . .
C64 C 0.2258(10) 0.2732(3) 0.0758(14) 0.138(6) Uani 1 4 d . . .
C65 C 0.2752(10) 0.2678(3) 0.0107(13) 0.134(7) Uani 1 4 d . . .
C66 C 0.3024(8) 0.2859(3) -0.0487(11) 0.112(5) Uani 1 4 d . . .
C67 C 0.2823(7) 0.3099(2) -0.0508(10) 0.097(4) Uani 1 4 d . . .
C68 C 0.2281(7) 0.3168(3) 0.0074(11) 0.104(4) Uani 1 4 d . . .
C69 C 0.1983(10) 0.2993(3) 0.0628(14) 0.138(6) Uani 1 4 d . . .
C70 C 0.3159(7) 0.3297(2) -0.1107(9) 0.099(4) Uani 1 4 d . . .
C71 C 0.3310(5) 0.34537(14) -0.2699(6) 0.054(2) Uani 1 4 d . . .
C72 C 0.4006(7) 0.3411(3) -0.2856(10) 0.100(4) Uani 1 4 d . . .
C73 C 0.4411(6) 0.3587(3) -0.3443(11) 0.099(4) Uani 1 4 d . . .
C74 C 0.4073(9) 0.3775(3) -0.3841(10) 0.111(4) Uani 1 4 d . . .
C75 C 0.3452(7) 0.3822(3) -0.3687(8) 0.097(4) Uani 1 4 d . . .
C76 C 0.3029(6) 0.3657(3) -0.3084(8) 0.091(3) Uani 1 4 d . . .
C77 C 0.2198(7) 0.39519(19) -0.2377(7) 0.084(3) Uani 1 4 d . . .
C78 C 0.2578(5) 0.39524(19) -0.1465(7) 0.071(2) Uani 1 4 d . . .
C79 C 0.3244(6) 0.4045(2) -0.1389(8) 0.076(3) Uani 1 4 d . . .
C80 C 0.3589(5) 0.4049(2) -0.0514(8) 0.075(3) Uani 1 4 d . . .
C81 C 0.3283(5) 0.3962(2) 0.0297(7) 0.072(2) Uani 1 4 d . . .
C82 C 0.2598(5) 0.38790(19) 0.0210(8) 0.072(3) Uani 1 4 d . . .
C83 C 0.2253(5) 0.38757(19) -0.0654(8) 0.072(2) Uani 1 4 d . . .
C84 C 0.3654(5) 0.39744(18) 0.1200(6) 0.067(2) Uani 1 4 d . . .
C85 C 0.1693(17) 0.6176(6) 0.8217(17) 0.231(10) Uiso 0.4123 4 d . . .
C86 C 0.171(2) 0.5916(6) 0.837(3) 0.221(11) Uiso 0.4123 4 d . . .
C87 C 0.119(2) 0.5759(6) 0.802(3) 0.211(12) Uiso 0.4123 4 d . . .
C88 C 0.0640(19) 0.5868(7) 0.753(2) 0.213(11) Uiso 0.4123 4 d . . .
C89 C 0.0618(19) 0.6136(7) 0.738(3) 0.207(12) Uiso 0.4123 4 d . . .
C90 C 0.1134(18) 0.6288(6) 0.772(3) 0.219(11) Uiso 0.4123 4 d . . .
C91 C 0.005(3) 0.5693(11) 0.712(4) 0.228(19) Uiso 0.4123 4 d . . .
H1 H -0.09784 0.5543 0.20338 0.0886 Uiso 1 4 calc R . .
H1A H 0.31715 0.46027 -0.12957 0.0833 Uiso 0.934 4 calc R . .
H1B H 0.27808 0.48726 -0.14118 0.0833 Uiso 0.934 4 calc R . .
H1C H 0.27846 0.46705 -0.22596 0.0833 Uiso 0.934 4 calc R . .
H2 H 0.04733 0.52488 0.0353 0.0887 Uiso 1 4 calc R . .
H2A H -0.04973 0.60163 0.21402 0.1147 Uiso 1 4 calc R . .
H2B H 0.12197 0.41909 0.09495 0.1598 Uiso 0.8892 4 calc R . .
H2C H 0.0527 0.41572 0.15218 0.1598 Uiso 0.8892 4 calc R . .
H2D H 0.05272 0.41113 0.04133 0.1598 Uiso 0.8892 4 calc R . .
H3 H 0.44736 0.55697 -0.07173 0.0772 Uiso 1 4 calc R . .
H3A H 0.015 0.63015 0.12402 0.1360 Uiso 1 4 calc R . .
H3B H 0.38971 0.59469 0.44419 0.3788 Uiso 0.8827 4 calc R . .
H3C H 0.34585 0.61802 0.48579 0.3788 Uiso 0.8827 4 calc R . .
H3D H 0.39692 0.62306 0.40103 0.3788 Uiso 0.8827 4 calc R . .
H4 H 0.46667 0.50925 0.15282 0.0785 Uiso 1 4 calc R . .
H4A H 0.0866 0.61181 0.01015 0.1400 Uiso 1 4 calc R . .
H5A H 0.1059 0.56831 0.00353 0.1044 Uiso 1 4 calc R . .
H5 H 0.1739 0.50164 0.59016 0.0922 Uiso 1 4 calc R . .
H6 H 0.36574 0.50588 0.69779 0.0887 Uiso 1 4 calc R . .
H7 H 0.3951 0.43539 0.11719 0.0915 Uiso 1 4 calc R . .
H7A H 0.11848 0.50386 0.1488 0.0866 Uiso 1 4 calc R . .
H7B H 0.11762 0.52941 0.21177 0.0866 Uiso 1 4 calc R . .
H7C H 0.01498 0.29277 -0.03772 0.1836 Uiso 0.5883 4 calc R . .
H7D H 0.05407 0.31885 -0.00963 0.1836 Uiso 0.5883 4 calc R . .
H7E H 0.03021 0.31408 -0.11589 0.1836 Uiso 0.5883 4 calc R . .
H8 H 0.34899 0.44362 0.39099 0.1030 Uiso 1 4 calc R . .
H9 H 0.36334 0.28812 0.33947 0.1950 Uiso 1 4 calc R . .
H9A H 0.20239 0.56136 0.18691 0.0861 Uiso 1 4 calc R . .
H10 H 0.22509 0.23402 0.25311 0.1638 Uiso 1 4 calc R . .
H10A H 0.29047 0.57803 0.10109 0.0863 Uiso 1 4 calc R . .
H11 H 0.30147 0.31093 -0.23176 0.1159 Uiso 1 4 calc R . .
H12 H 0.20891 0.37298 -0.35454 0.0988 Uiso 1 4 calc R . .
H12A H 0.26133 0.52482 -0.0988 0.0897 Uiso 1 4 calc R . .
H13 H 0.16941 0.50773 -0.01127 0.0885 Uiso 1 4 calc R . .
H14A H 0.33995 0.5575 -0.12834 0.0852 Uiso 1 4 calc R . .
H14B H 0.34718 0.58172 -0.0591 0.0852 Uiso 1 4 calc R . .
H16 H 0.44089 0.60028 0.02337 0.0943 Uiso 1 4 calc R . .
H17 H 0.49049 0.61532 0.16767 0.1016 Uiso 1 4 calc R . .
H18 H 0.51408 0.58722 0.28511 0.0990 Uiso 1 4 calc R . .
H19 H 0.49203 0.54342 0.27217 0.0865 Uiso 1 4 calc R . .
H21A H 0.3264 0.52355 0.16266 0.0865 Uiso 1 4 calc R . .
H21B H 0.35179 0.49422 0.16144 0.0865 Uiso 1 4 calc R . .
H23 H 0.33974 0.54898 0.30685 0.0821 Uiso 1 4 calc R . .
H24 H 0.36802 0.54988 0.46418 0.0841 Uiso 1 4 calc R . .
H26 H 0.43029 0.47672 0.45233 0.0877 Uiso 1 4 calc R . .
H27 H 0.41334 0.4765 0.29294 0.0915 Uiso 1 4 calc R . .
H28A H 0.44712 0.49839 0.59435 0.0953 Uiso 1 4 calc R . .
H28B H 0.43698 0.5291 0.59749 0.0953 Uiso 1 4 calc R . .
H30 H 0.37964 0.55674 0.69702 0.0903 Uiso 1 4 calc R . .
H31 H 0.31002 0.59128 0.70714 0.1000 Uiso 1 4 calc R . .
H32 H 0.19564 0.58947 0.65742 0.1235 Uiso 1 4 calc R . .
H33 H 0.15265 0.54992 0.59035 0.1133 Uiso 1 4 calc R . .
H35A H 0.2491 0.51784 0.43296 0.0882 Uiso 1 4 calc R . .
H35B H 0.21299 0.49017 0.43298 0.0882 Uiso 1 4 calc R . .
H37 H 0.18545 0.55645 0.39324 0.1036 Uiso 1 4 calc R . .
H38 H 0.08026 0.57452 0.34778 0.0950 Uiso 1 4 calc R . .
H40 H -0.01569 0.50642 0.38839 0.0960 Uiso 1 4 calc R . .
H41 H 0.08458 0.48855 0.44357 0.0981 Uiso 1 4 calc R . .
H42A H -0.08542 0.54607 0.35328 0.1059 Uiso 1 4 calc R . .
H42B H -0.04678 0.57303 0.33777 0.1059 Uiso 1 4 calc R . .
H44 H 0.27433 0.44516 0.0563 0.0920 Uiso 1 4 calc R . .
H45 H 0.16742 0.46256 0.09819 0.0972 Uiso 1 4 calc R . .
H46 H 0.14106 0.46358 0.25851 0.1059 Uiso 1 4 calc R . .
H47 H 0.21427 0.44842 0.3692 0.1161 Uiso 1 4 calc R . .
H49A H 0.34817 0.40563 0.4677 0.1299 Uiso 1 4 calc R . .
H49B H 0.27072 0.40969 0.43216 0.1299 Uiso 1 4 calc R . .
H51 H 0.42129 0.37386 0.39747 0.1266 Uiso 1 4 calc R . .
H52 H 0.43226 0.33514 0.30928 0.1433 Uiso 1 4 calc R . .
H54 H 0.23393 0.34079 0.23238 0.1356 Uiso 1 4 calc R . .
H55 H 0.22626 0.38046 0.30596 0.1234 Uiso 1 4 calc R . .
H56A H 0.38719 0.30717 0.19528 0.1710 Uiso 1 4 calc R . .
H56B H 0.30747 0.30791 0.16853 0.1710 Uiso 1 4 calc R . .
H58 H 0.28317 0.31473 0.43034 0.1684 Uiso 1 4 calc R . .
H59 H 0.1752 0.31549 0.49793 0.1869 Uiso 1 4 calc R . .
H60 H 0.08678 0.2886 0.42734 0.1878 Uiso 1 4 calc R . .
H61 H 0.11446 0.26025 0.30921 0.1851 Uiso 1 4 calc R . .
H63A H 0.14689 0.25904 0.1554 0.1847 Uiso 1 4 calc R . .
H63B H 0.19086 0.23667 0.1069 0.1847 Uiso 1 4 calc R . .
H65 H 0.29144 0.25056 0.00662 0.1608 Uiso 1 4 calc R . .
H66 H 0.33742 0.28065 -0.09008 0.1344 Uiso 1 4 calc R . .
H68 H 0.21226 0.33413 0.00757 0.1245 Uiso 1 4 calc R . .
H69 H 0.15792 0.30401 0.0949 0.1652 Uiso 1 4 calc R . .
H70A H 0.30609 0.34704 -0.08497 0.1184 Uiso 1 4 calc R . .
H70B H 0.36604 0.32708 -0.10748 0.1184 Uiso 1 4 calc R . .
H72 H 0.42223 0.32646 -0.25799 0.1202 Uiso 1 4 calc R . .
H73 H 0.48887 0.3565 -0.35245 0.1183 Uiso 1 4 calc R . .
H74 H 0.43078 0.38816 -0.42717 0.1331 Uiso 1 4 calc R . .
H75 H 0.32491 0.397 -0.39697 0.1168 Uiso 1 4 calc R . .
H77A H 0.23511 0.41 -0.27592 0.1005 Uiso 1 4 calc R . .
H77B H 0.17035 0.39736 -0.22599 0.1005 Uiso 1 4 calc R . .
H79 H 0.34702 0.41054 -0.19314 0.0911 Uiso 1 4 calc R . .
H80 H 0.40436 0.41135 -0.04803 0.0898 Uiso 1 4 calc R . .
H82 H 0.2364 0.38237 0.07539 0.0868 Uiso 1 4 calc R . .
H83 H 0.17905 0.38201 -0.06863 0.0861 Uiso 1 4 calc R . .
H84A H 0.41192 0.39036 0.11102 0.0805 Uiso 1 4 calc R . .
H84B H 0.34186 0.38605 0.16493 0.0805 Uiso 1 4 calc R . .
H86 H 0.20808 0.58415 0.87132 0.2657 Uiso 0.4123 4 calc R . .
H87 H 0.12082 0.55773 0.81104 0.2530 Uiso 0.4123 4 calc R . .
H89 H 0.02445 0.62118 0.70497 0.2487 Uiso 0.4123 4 calc R . .
H90 H 0.11194 0.6469 0.7626 0.2630 Uiso 0.4123 4 calc R . .
H91A H 0.01913 0.56186 0.65246 0.2735 Uiso 0.4123 4 calc R . .
H91B H -0.03631 0.57968 0.70273 0.2735 Uiso 0.4123 4 calc R . .
H91C H -0.00452 0.5553 0.75668 0.2735 Uiso 0.4123 4 calc R . .
H6A H 0.04448 0.5688 0.6061 0.1360 Uiso 0.5877 4 calc R . .
H6B H 0.00082 0.54277 0.61403 0.1360 Uiso 0.5877 4 calc R . .
H6C H 0.01551 0.55992 0.70535 0.1360 Uiso 0.5877 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 93.07(11) yes . . .
Cl1 Pd1 N1 91.9(3) yes . . .
Cl1 Pd1 N2 176.7(3) yes . . .
Cl2 Pd1 N1 175.0(2) yes . . .
Cl2 Pd1 N2 89.8(3) yes . . .
N1 Pd1 N2 85.2(3) yes . . .
Cl3 Pd2 Cl4 93.67(9) yes . . .
Cl3 Pd2 N3 90.9(2) yes . . .
Cl3 Pd2 N4 170.9(2) yes . . .
Cl4 Pd2 N3 174.6(2) yes . . .
Cl4 Pd2 N4 91.8(3) yes . . .
N3 Pd2 N4 84.0(3) yes . . .
Cl5 Pd3 Cl6 93.20(11) yes . . .
Cl5 Pd3 N5 90.7(3) yes . . .
Cl5 Pd3 N6 174.2(2) yes . . .
Cl6 Pd3 N5 175.2(3) yes . . .
Cl6 Pd3 N6 91.7(2) yes . . .
N5 Pd3 N6 84.6(3) yes . . .
Cl7 Pd4 Cl8 93.58(10) yes . . .
Cl7 Pd4 N7 90.5(2) yes . . .
Cl7 Pd4 N8 174.0(3) yes . . .
Cl8 Pd4 N7 175.4(2) yes . . .
Cl8 Pd4 N8 91.9(3) yes . . .
N7 Pd4 N8 84.1(3) yes . . .
Cl9 Pd5 Cl10 93.9(3) yes . . .
Cl9 Pd5 N9 175.9(5) yes . . .
Cl9 Pd5 N10 88.9(4) yes . . .
Cl10 Pd5 N9 90.2(5) yes . . .
Cl10 Pd5 N10 177.0(4) yes . . .
N9 Pd5 N10 87.0(6) yes . . .
Cl11 Pd6 Cl12 90.66(14) yes . . .
Cl11 Pd6 N11 175.6(3) yes . . .
Cl11 Pd6 N12 90.8(3) yes . . .
Cl12 Pd6 N11 93.7(3) yes . . .
Cl12 Pd6 N12 173.2(3) yes . . .
N11 Pd6 N12 84.8(4) yes . . .
O1 S1 O2 108(2) yes . . .
O1 S1 N13 113(2) yes . . .
O1 S1 C85 106(2) yes . . .
O2 S1 N13 113(2) yes . . .
O2 S1 C85 105(2) yes . . .
N13 S1 C85 111(2) yes . . .
Pd1 N1 C1 107.2(7) yes . . .
Pd1 N1 C42 116.9(7) yes . . .
C1 N1 C42 114.9(9) yes . . .
Pd1 N2 C6 104.1(6) yes . . .
Pd1 N2 C7 109.6(6) yes . . .
C6 N2 C7 114.5(8) yes . . .
Pd2 N3 C14 116.6(6) yes . . .
Pd2 N3 C15 106.8(6) yes . . .
C14 N3 C15 115.9(7) yes . . .
Pd2 N4 C20 106.8(6) yes . . .
Pd2 N4 C21 111.9(6) yes . . .
C20 N4 C21 116.6(8) yes . . .
Pd3 N5 C34 107.3(5) yes . . .
Pd3 N5 C35 109.6(6) yes . . .
C34 N5 C35 114.3(8) yes . . .
Pd3 N6 C28 118.2(7) yes . . .
Pd3 N6 C29 108.2(6) yes . . .
C28 N6 C29 113.4(8) yes . . .
Pd4 N7 C43 108.5(6) yes . . .
Pd4 N7 C84 111.4(6) yes . . .
C43 N7 C84 113.0(7) yes . . .
Pd4 N8 C48 108.7(6) yes . . .
Pd4 N8 C49 115.7(8) yes . . .
C48 N8 C49 114.7(9) yes . . .
Pd5 N9 C56 110.1(11) yes . . .
Pd5 N9 C57 105.9(10) yes . . .
C56 N9 C57 115.6(13) yes . . .
Pd5 N10 C62 109.1(10) yes . . .
Pd5 N10 C63 121.9(11) yes . . .
C62 N10 C63 106.0(12) yes . . .
Pd6 N11 C70 118.4(8) yes . . .
Pd6 N11 C71 103.6(7) yes . . .
C70 N11 C71 114.7(9) yes . . .
Pd6 N12 C76 106.2(7) yes . . .
Pd6 N12 C77 119.0(7) yes . . .
C76 N12 C77 111.9(9) yes . . .
N1 C1 C2 121.3(11) yes . . .
N1 C1 C6 117.8(10) yes . . .
C2 C1 C6 120.6(12) yes . . .
N1S C1S C1T 179.0(12) yes . . .
C1 C2 C3 122.4(13) yes . . .
N2S C2S C2T 170(2) yes . . .
C2 C3 C4 115.8(14) yes . . .
N3S C3S C3T 161(4) yes . . .
C3 C4 C5 123.1(15) yes . . .
C4 C5 C6 118.0(12) yes . . .
N2 C6 C1 122.7(10) yes . . .
N2 C6 C5 117.0(9) yes . . .
C1 C6 C5 120.0(10) yes . . .
N6S C6S C6T 167(4) yes . . .
N2 C7 C8 112.7(9) yes . . .
N7S C7S C7T 161(5) yes . . .
C7 C8 C9 120.6(10) yes . . .
C7 C8 C13 119.1(9) yes . . .
C9 C8 C13 120.3(9) yes . . .
C8 C9 C10 119.3(10) yes . . .
C9 C10 C11 122.2(10) yes . . .
C10 C11 C12 119.1(9) yes . . .
C10 C11 C14 123.0(9) yes . . .
C12 C11 C14 117.9(9) yes . . .
C11 C12 C13 119.1(10) yes . . .
C8 C13 C12 120.0(10) yes . . .
N3 C14 C11 111.3(8) yes . . .
N3 C15 C16 119.8(10) yes . . .
N3 C15 C20 116.3(9) yes . . .
C16 C15 C20 123.8(10) yes . . .
C15 C16 C17 116.8(11) yes . . .
C16 C17 C18 120.3(11) yes . . .
C17 C18 C19 123.3(10) yes . . .
C18 C19 C20 116.6(9) yes . . .
N4 C20 C15 121.2(9) yes . . .
N4 C20 C19 119.9(9) yes . . .
C15 C20 C19 118.9(10) yes . . .
N4 C21 C22 114.0(8) yes . . .
C21 C22 C23 123.5(9) yes . . .
C21 C22 C27 119.8(9) yes . . .
C23 C22 C27 116.4(9) yes . . .
C22 C23 C24 121.0(9) yes . . .
C23 C24 C25 121.4(10) yes . . .
C24 C25 C26 117.5(10) yes . . .
C24 C25 C28 121.8(10) yes . . .
C26 C25 C28 120.6(10) yes . . .
C25 C26 C27 122.2(10) yes . . .
C22 C27 C26 121.4(10) yes . . .
N6 C28 C25 110.5(8) yes . . .
N6 C29 C30 120.8(8) yes . . .
N6 C29 C34 119.5(9) yes . . .
C30 C29 C34 119.4(10) yes . . .
C29 C30 C31 118.5(10) yes . . .
C30 C31 C32 122.4(12) yes . . .
C31 C32 C33 118.8(13) yes . . .
C32 C33 C34 115.6(11) yes . . .
N5 C34 C29 116.9(8) yes . . .
N5 C34 C33 117.7(8) yes . . .
C29 C34 C33 125.3(10) yes . . .
N5 C35 C36 114.6(8) yes . . .
C35 C36 C37 120.0(10) yes . . .
C35 C36 C41 121.3(11) yes . . .
C37 C36 C41 118.6(10) yes . . .
C36 C37 C38 117.8(10) yes . . .
C37 C38 C39 120.7(12) yes . . .
C38 C39 C40 121.6(10) yes . . .
C38 C39 C42 118.7(11) yes . . .
C40 C39 C42 119.6(10) yes . . .
C39 C40 C41 119.1(11) yes . . .
C36 C41 C40 122.1(12) yes . . .
N1 C42 C39 109.6(9) yes . . .
N7 C43 C44 123.4(9) yes . . .
N7 C43 C48 116.7(9) yes . . .
C44 C43 C48 119.8(9) yes . . .
C43 C44 C45 122.2(10) yes . . .
C44 C45 C46 116.2(10) yes . . .
C45 C46 C47 122.7(11) yes . . .
C46 C47 C48 120.9(11) yes . . .
N8 C48 C43 118.3(9) yes . . .
N8 C48 C47 123.6(10) yes . . .
C43 C48 C47 118.1(10) yes . . .
N8 C49 C50 109.4(10) yes . . .
C49 C50 C51 118.3(13) yes . . .
C49 C50 C55 124.7(13) yes . . .
C51 C50 C55 116.9(13) yes . . .
C50 C51 C52 120.6(13) yes . . .
C51 C52 C53 118.7(15) yes . . .
C52 C53 C54 121.9(15) yes . . .
C52 C53 C56 117.7(15) yes . . .
C54 C53 C56 120.3(15) yes . . .
C53 C54 C55 118.8(15) yes . . .
C50 C55 C54 123.0(14) yes . . .
N9 C56 C53 112.6(14) yes . . .
N9 C57 C58 119.0(14) yes . . .
N9 C57 C62 117.9(15) yes . . .
C58 C57 C62 123.0(15) yes . . .
C57 C58 C59 120.1(15) yes . . .
C58 C59 C60 116.9(16) yes . . .
C59 C60 C61 119.7(17) yes . . .
C60 C61 C62 124.0(16) yes . . .
N10 C62 C57 114.7(15) yes . . .
N10 C62 C61 127.5(15) yes . . .
C57 C62 C61 116.1(15) yes . . .
N10 C63 C64 108.8(14) yes . . .
C63 C64 C65 124.6(14) yes . . .
C63 C64 C69 123.1(17) yes . . .
C65 C64 C69 111.2(16) yes . . .
C64 C65 C66 123.8(14) yes . . .
C65 C66 C67 123.1(15) yes . . .
C66 C67 C68 117.3(13) yes . . .
C66 C67 C70 122.3(13) yes . . .
C68 C67 C70 120.4(11) yes . . .
C67 C68 C69 121.1(13) yes . . .
C64 C69 C68 122.4(17) yes . . .
N11 C70 C67 113.9(10) yes . . .
N11 C71 C72 120.9(9) yes . . .
N11 C71 C76 121.3(9) yes . . .
C72 C71 C76 117.7(10) yes . . .
C71 C72 C73 121.5(11) yes . . .
C72 C73 C74 115.9(12) yes . . .
C73 C74 C75 123.6(15) yes . . .
C74 C75 C76 122.5(13) yes . . .
N12 C76 C71 118.0(10) yes . . .
N12 C76 C75 123.5(11) yes . . .
C71 C76 C75 118.5(10) yes . . .
N12 C77 C78 111.9(9) yes . . .
C77 C78 C79 121.6(9) yes . . .
C77 C78 C83 120.0(10) yes . . .
C79 C78 C83 118.2(9) yes . . .
C78 C79 C80 120.7(10) yes . . .
C79 C80 C81 121.9(10) yes . . .
C80 C81 C82 116.4(9) yes . . .
C80 C81 C84 120.4(9) yes . . .
C82 C81 C84 123.1(9) yes . . .
C81 C82 C83 121.8(9) yes . . .
C78 C83 C82 120.9(9) yes . . .
N7 C84 C81 116.0(8) yes . . .
S1 C85 C86 123(3) yes . . .
S1 C85 C90 117(2) yes . . .
C86 C85 C90 120(3) yes . . .
C85 C86 C87 120(3) yes . . .
C86 C87 C88 120(3) yes . . .
C87 C88 C89 120(3) yes . . .
C87 C88 C91 120(3) yes . . .
C89 C88 C91 120(3) yes . . .
C88 C89 C90 120(3) yes . . .
C85 C90 C89 120(3) yes . . .
Pd1 N1 H1 105.597 no . . .
C1 N1 H1 105.590 no . . .
C42 N1 H1 105.596 no . . .
Pd1 N2 H2 109.459 no . . .
C6 N2 H2 109.494 no . . .
C7 N2 H2 109.477 no . . .
Pd2 N3 H3 105.519 no . . .
C14 N3 H3 105.510 no . . .
C15 N3 H3 105.516 no . . .
Pd2 N4 H4 107.033 no . . .
C20 N4 H4 107.046 no . . .
C21 N4 H4 107.032 no . . .
Pd3 N5 H5 108.522 no . . .
C34 N5 H5 108.503 no . . .
C35 N5 H5 108.513 no . . .
Pd3 N6 H6 105.290 no . . .
C28 N6 H6 105.304 no . . .
C29 N6 H6 105.312 no . . .
Pd4 N7 H7 107.904 no . . .
C43 N7 H7 107.908 no . . .
C84 N7 H7 107.911 no . . .
Pd4 N8 H8 105.593 no . . .
C48 N8 H8 105.611 no . . .
C49 N8 H8 105.587 no . . .
Pd5 N9 H9 108.381 no . . .
C56 N9 H9 108.384 no . . .
C57 N9 H9 108.376 no . . .
Pd5 N10 H10 106.321 no . . .
C62 N10 H10 106.295 no . . .
C63 N10 H10 106.311 no . . .
Pd6 N11 H11 106.431 no . . .
C70 N11 H11 106.424 no . . .
C71 N11 H11 106.442 no . . .
Pd6 N12 H12 106.346 no . . .
C76 N12 H12 106.342 no . . .
C77 N12 H12 106.348 no . . .
C1S C1T H1A 109.449 no . . .
C1S C1T H1B 109.468 no . . .
C1S C1T H1C 109.467 no . . .
H1A C1T H1B 109.493 no . . .
H1A C1T H1C 109.469 no . . .
H1B C1T H1C 109.482 no . . .
C1 C2 H2A 118.808 no . . .
C3 C2 H2A 118.829 no . . .
C2S C2T H2B 109.475 no . . .
C2S C2T H2C 109.468 no . . .
C2S C2T H2D 109.466 no . . .
H2B C2T H2C 109.472 no . . .
H2B C2T H2D 109.474 no . . .
H2C C2T H2D 109.472 no . . .
C2 C3 H3A 122.097 no . . .
C4 C3 H3A 122.085 no . . .
C3S C3T H3B 109.478 no . . .
C3S C3T H3C 109.481 no . . .
C3S C3T H3D 109.478 no . . .
H3B C3T H3C 109.466 no . . .
H3B C3T H3D 109.447 no . . .
H3C C3T H3D 109.477 no . . .
C3 C4 H4A 118.464 no . . .
C5 C4 H4A 118.425 no . . .
C4 C5 H5A 121.002 no . . .
C6 C5 H5A 121.047 no . . .
C6S C6T H6A 109.473 no . . .
C6S C6T H6B 109.468 no . . .
C6S C6T H6C 109.482 no . . .
H6A C6T H6B 109.462 no . . .
H6A C6T H6C 109.467 no . . .
H6B C6T H6C 109.475 no . . .
N2 C7 H7A 109.048 no . . .
N2 C7 H7B 109.044 no . . .
C8 C7 H7A 109.044 no . . .
C8 C7 H7B 109.043 no . . .
H7A C7 H7B 107.805 no . . .
C7S C7T H7C 109.465 no . . .
C7S C7T H7D 109.477 no . . .
C7S C7T H7E 109.468 no . . .
H7C C7T H7D 109.479 no . . .
H7C C7T H7E 109.467 no . . .
H7D C7T H7E 109.470 no . . .
C8 C9 H9A 120.346 no . . .
C10 C9 H9A 120.397 no . . .
C9 C10 H10A 118.896 no . . .
C11 C10 H10A 118.905 no . . .
C11 C12 H12A 120.439 no . . .
C13 C12 H12A 120.421 no . . .
C8 C13 H13 120.017 no . . .
C12 C13 H13 120.027 no . . .
N3 C14 H14A 109.386 no . . .
N3 C14 H14B 109.370 no . . .
C11 C14 H14A 109.379 no . . .
C11 C14 H14B 109.377 no . . .
H14A C14 H14B 108.006 no . . .
C15 C16 H16 121.569 no . . .
C17 C16 H16 121.583 no . . .
C16 C17 H17 119.841 no . . .
C18 C17 H17 119.833 no . . .
C17 C18 H18 118.327 no . . .
C19 C18 H18 118.323 no . . .
C18 C19 H19 121.682 no . . .
C20 C19 H19 121.681 no . . .
N4 C21 H21A 108.757 no . . .
N4 C21 H21B 108.759 no . . .
C22 C21 H21A 108.769 no . . .
C22 C21 H21B 108.744 no . . .
H21A C21 H21B 107.645 no . . .
C22 C23 H23 119.486 no . . .
C24 C23 H23 119.488 no . . .
C23 C24 H24 119.304 no . . .
C25 C24 H24 119.334 no . . .
C25 C26 H26 118.901 no . . .
C27 C26 H26 118.924 no . . .
C22 C27 H27 119.320 no . . .
C26 C27 H27 119.312 no . . .
N6 C28 H28A 109.543 no . . .
N6 C28 H28B 109.542 no . . .
C25 C28 H28A 109.556 no . . .
C25 C28 H28B 109.547 no . . .
H28A C28 H28B 108.111 no . . .
C29 C30 H30 120.755 no . . .
C31 C30 H30 120.776 no . . .
C30 C31 H31 118.781 no . . .
C32 C31 H31 118.778 no . . .
C31 C32 H32 120.614 no . . .
C33 C32 H32 120.608 no . . .
C32 C33 H33 122.186 no . . .
C34 C33 H33 122.193 no . . .
N5 C35 H35A 108.606 no . . .
N5 C35 H35B 108.600 no . . .
C36 C35 H35A 108.613 no . . .
C36 C35 H35B 108.602 no . . .
H35A C35 H35B 107.562 no . . .
C36 C37 H37 121.120 no . . .
C38 C37 H37 121.123 no . . .
C37 C38 H38 119.630 no . . .
C39 C38 H38 119.655 no . . .
C39 C40 H40 120.428 no . . .
C41 C40 H40 120.438 no . . .
C36 C41 H41 118.939 no . . .
C40 C41 H41 118.945 no . . .
N1 C42 H42A 109.733 no . . .
N1 C42 H42B 109.755 no . . .
C39 C42 H42A 109.713 no . . .
C39 C42 H42B 109.747 no . . .
H42A C42 H42B 108.233 no . . .
C43 C44 H44 118.911 no . . .
C45 C44 H44 118.866 no . . .
C44 C45 H45 121.902 no . . .
C46 C45 H45 121.914 no . . .
C45 C46 H46 118.656 no . . .
C47 C46 H46 118.643 no . . .
C46 C47 H47 119.566 no . . .
C48 C47 H47 119.538 no . . .
N8 C49 H49A 109.790 no . . .
N8 C49 H49B 109.794 no . . .
C50 C49 H49A 109.790 no . . .
C50 C49 H49B 109.797 no . . .
H49A C49 H49B 108.245 no . . .
C50 C51 H51 119.726 no . . .
C52 C51 H51 119.700 no . . .
C51 C52 H52 120.661 no . . .
C53 C52 H52 120.620 no . . .
C53 C54 H54 120.631 no . . .
C55 C54 H54 120.619 no . . .
C50 C55 H55 118.512 no . . .
C54 C55 H55 118.508 no . . .
N9 C56 H56A 109.089 no . . .
N9 C56 H56B 109.087 no . . .
C53 C56 H56A 109.044 no . . .
C53 C56 H56B 109.040 no . . .
H56A C56 H56B 107.838 no . . .
C57 C58 H58 119.954 no . . .
C59 C58 H58 119.943 no . . .
C58 C59 H59 121.534 no . . .
C60 C59 H59 121.520 no . . .
C59 C60 H60 120.148 no . . .
C61 C60 H60 120.122 no . . .
C60 C61 H61 117.991 no . . .
C62 C61 H61 117.993 no . . .
N10 C63 H63A 109.936 no . . .
N10 C63 H63B 109.916 no . . .
C64 C63 H63A 109.939 no . . .
C64 C63 H63B 109.929 no . . .
H63A C63 H63B 108.318 no . . .
C64 C65 H65 118.089 no . . .
C66 C65 H65 118.064 no . . .
C65 C66 H66 118.480 no . . .
C67 C66 H66 118.456 no . . .
C67 C68 H68 119.467 no . . .
C69 C68 H68 119.470 no . . .
C64 C69 H69 118.804 no . . .
C68 C69 H69 118.788 no . . .
N11 C70 H70A 108.780 no . . .
N11 C70 H70B 108.781 no . . .
C67 C70 H70A 108.785 no . . .
C67 C70 H70B 108.763 no . . .
H70A C70 H70B 107.676 no . . .
C71 C72 H72 119.250 no . . .
C73 C72 H72 119.258 no . . .
C72 C73 H73 122.043 no . . .
C74 C73 H73 122.024 no . . .
C73 C74 H74 118.195 no . . .
C75 C74 H74 118.210 no . . .
C74 C75 H75 118.729 no . . .
C76 C75 H75 118.729 no . . .
N12 C77 H77A 109.239 no . . .
N12 C77 H77B 109.234 no . . .
C78 C77 H77A 109.254 no . . .
C78 C77 H77B 109.240 no . . .
H77A C77 H77B 107.917 no . . .
C78 C79 H79 119.667 no . . .
C80 C79 H79 119.654 no . . .
C79 C80 H80 119.037 no . . .
C81 C80 H80 119.036 no . . .
C81 C82 H82 119.102 no . . .
C83 C82 H82 119.095 no . . .
C78 C83 H83 119.571 no . . .
C82 C83 H83 119.571 no . . .
N7 C84 H84A 108.269 no . . .
N7 C84 H84B 108.274 no . . .
C81 C84 H84A 108.284 no . . .
C81 C84 H84B 108.300 no . . .
H84A C84 H84B 107.417 no . . .
C85 C86 H86 119.972 no . . .
C87 C86 H86 119.948 no . . .
C86 C87 H87 119.980 no . . .
C88 C87 H87 119.995 no . . .
C88 C89 H89 120.203 no . . .
C90 C89 H89 120.144 no . . .
C85 C90 H90 119.828 no . . .
C89 C90 H90 119.835 no . . .
C88 C91 H91A 109.471 no . . .
C88 C91 H91B 109.444 no . . .
C88 C91 H91C 109.471 no . . .
H91A C91 H91B 109.485 no . . .
H91A C91 H91C 109.499 no . . .
H91B C91 H91C 109.458 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(3) yes . .
Pd1 Cl2 2.293(3) yes . .
Pd1 N1 2.050(8) yes . .
Pd1 N2 2.057(8) yes . .
Pd2 Cl3 2.308(2) yes . .
Pd2 Cl4 2.317(3) yes . .
Pd2 N3 2.061(8) yes . .
Pd2 N4 2.057(8) yes . .
Pd3 Cl5 2.299(3) yes . .
Pd3 Cl6 2.285(3) yes . .
Pd3 N5 2.041(9) yes . .
Pd3 N6 2.050(8) yes . .
Pd4 Cl7 2.294(3) yes . .
Pd4 Cl8 2.298(3) yes . .
Pd4 N7 2.034(8) yes . .
Pd4 N8 2.038(9) yes . .
Pd5 Cl9 2.308(6) yes . .
Pd5 Cl10 2.329(8) yes . .
Pd5 N9 2.007(15) yes . .
Pd5 N10 1.966(16) yes . .
Pd6 Cl11 2.293(4) yes . .
Pd6 Cl12 2.294(4) yes . .
Pd6 N11 2.052(11) yes . .
Pd6 N12 1.991(9) yes . .
S1 O1 1.74(4) yes . .
S1 O2 1.75(5) yes . .
S1 N13 1.69(5) yes . .
S1 C85 1.60(4) yes . .
N1 C1 1.466(15) yes . .
N1 C42 1.465(16) yes . .
N1S C1S 1.122(14) yes . .
N2 C6 1.461(13) yes . .
N2 C7 1.505(12) yes . .
N2S C2S 1.13(2) yes . .
N3 C14 1.497(12) yes . .
N3 C15 1.500(13) yes . .
N3S C3S 1.11(4) yes . .
N4 C20 1.410(13) yes . .
N4 C21 1.515(12) yes . .
N5 C34 1.537(13) yes . .
N5 C35 1.491(14) yes . .
N6 C28 1.481(13) yes . .
N6 C29 1.490(14) yes . .
N6S C6S 1.12(5) yes . .
N7 C43 1.463(12) yes . .
N7 C84 1.508(12) yes . .
N7S C7S 1.11(6) yes . .
N8 C48 1.442(14) yes . .
N8 C49 1.523(16) yes . .
N9 C56 1.50(2) yes . .
N9 C57 1.46(2) yes . .
N10 C62 1.49(2) yes . .
N10 C63 1.48(2) yes . .
N11 C70 1.471(17) yes . .
N11 C71 1.419(13) yes . .
N12 C76 1.450(14) yes . .
N12 C77 1.513(13) yes . .
C1 C2 1.397(18) yes . .
C1 C6 1.298(16) yes . .
C1S C1T 1.490(14) yes . .
C2 C3 1.38(2) yes . .
C2S C2T 1.48(2) yes . .
C3 C4 1.40(2) yes . .
C3S C3T 1.52(5) yes . .
C4 C5 1.34(2) yes . .
C5 C6 1.457(16) yes . .
C6S C6T 1.50(4) yes . .
C7 C8 1.519(14) yes . .
C7S C7T 1.51(5) yes . .
C8 C9 1.372(15) yes . .
C8 C13 1.355(16) yes . .
C9 C10 1.355(14) yes . .
C10 C11 1.371(15) yes . .
C11 C12 1.361(14) yes . .
C11 C14 1.528(14) yes . .
C12 C13 1.417(14) yes . .
C15 C16 1.359(16) yes . .
C15 C20 1.351(15) yes . .
C16 C17 1.425(17) yes . .
C17 C18 1.340(17) yes . .
C18 C19 1.366(17) yes . .
C19 C20 1.448(14) yes . .
C21 C22 1.441(14) yes . .
C22 C23 1.387(14) yes . .
C22 C27 1.391(15) yes . .
C23 C24 1.373(14) yes . .
C24 C25 1.386(15) yes . .
C25 C26 1.342(16) yes . .
C25 C28 1.508(15) yes . .
C26 C27 1.370(16) yes . .
C29 C30 1.402(16) yes . .
C29 C34 1.318(12) yes . .
C30 C31 1.310(17) yes . .
C31 C32 1.398(18) yes . .
C32 C33 1.42(2) yes . .
C33 C34 1.346(16) yes . .
C35 C36 1.487(14) yes . .
C36 C37 1.447(19) yes . .
C36 C41 1.393(15) yes . .
C37 C38 1.382(16) yes . .
C38 C39 1.385(16) yes . .
C39 C40 1.373(18) yes . .
C39 C42 1.606(16) yes . .
C40 C41 1.356(15) yes . .
C43 C44 1.378(15) yes . .
C43 C48 1.385(15) yes . .
C44 C45 1.399(15) yes . .
C45 C46 1.395(17) yes . .
C46 C47 1.335(17) yes . .
C47 C48 1.413(16) yes . .
C49 C50 1.487(18) yes . .
C50 C51 1.42(2) yes . .
C50 C55 1.36(2) yes . .
C51 C52 1.42(2) yes . .
C52 C53 1.34(2) yes . .
C53 C54 1.39(2) yes . .
C53 C56 1.48(2) yes . .
C54 C55 1.38(2) yes . .
C57 C58 1.41(2) yes . .
C57 C62 1.40(2) yes . .
C58 C59 1.36(3) yes . .
C59 C60 1.45(3) yes . .
C60 C61 1.38(2) yes . .
C61 C62 1.34(3) yes . .
C63 C64 1.50(2) yes . .
C64 C65 1.38(3) yes . .
C64 C69 1.46(2) yes . .
C65 C66 1.37(2) yes . .
C66 C67 1.304(19) yes . .
C67 C68 1.40(2) yes . .
C67 C70 1.492(18) yes . .
C68 C69 1.34(2) yes . .
C71 C72 1.399(17) yes . .
C71 C76 1.307(15) yes . .
C72 C73 1.48(2) yes . .
C73 C74 1.30(2) yes . .
C74 C75 1.26(2) yes . .
C75 C76 1.474(18) yes . .
C77 C78 1.490(15) yes . .
C78 C79 1.390(15) yes . .
C78 C83 1.386(15) yes . .
C79 C80 1.412(15) yes . .
C80 C81 1.385(15) yes . .
C81 C82 1.412(14) yes . .
C81 C84 1.471(13) yes . .
C82 C83 1.398(15) yes . .
C85 C86 1.36(4) yes . .
C85 C90 1.42(5) yes . .
C86 C87 1.39(5) yes . .
C87 C88 1.39(5) yes . .
C88 C89 1.41(5) yes . .
C88 C91 1.57(7) yes . .
C89 C90 1.36(5) 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 . .
N9 H9 1.000 no . .
N10 H10 1.000 no . .
N11 H11 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 . .
C6T H6A 0.980 no . .
C6T H6B 0.980 no . .
C6T H6C 0.980 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C7T H7C 0.980 no . .
C7T H7D 0.980 no . .
C7T H7E 0.980 no . .
C9 H9A 0.950 no . .
C10 H10A 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 . .
C56 H56A 0.990 no . .
C56 H56B 0.990 no . .
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C63 H63A 0.990 no . .
C63 H63B 0.990 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C68 H68 0.950 no . .
C69 H69 0.950 no . .
C70 H70A 0.990 no . .
C70 H70B 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 . .
C91 H91A 0.980 no . .
C91 H91B 0.980 no . .
C91 H91C 0.980 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 3.253(11) no . .
Pd1 C40 3.285(12) no . .
Pd2 C11 3.344(9) no . .
Pd2 C12 3.483(9) no . .
Pd3 C25 3.317(10) no . .
Pd3 C26 3.561(10) no . .
Pd4 C50 3.233(14) no . .
Pd4 C51 3.228(16) no . .
Pd5 C64 3.168(19) no . .
Pd5 C65 3.325(19) no . .
Pd6 C67 3.512(14) no . .
Pd6 C78 3.506(10) no . .
Cl1 C42 3.461(13) no . .
Cl2 C7 3.421(10) no . .
Cl3 C14 3.587(11) no . .
Cl4 C21 3.478(11) no . .
Cl5 C35 3.490(12) no . .
Cl6 C28 3.436(13) no . .
Cl7 C84 3.425(10) no . .
Cl8 C49 3.518(16) no . .
Cl9 C63 3.493(19) no . .
Cl10 C56 3.493(18) no . .
Cl11 C77 3.575(12) no . .
Cl12 C67 3.317(14) no . .
Cl12 C68 3.415(16) no . .
O1 C90 2.98(5) no . .
O2 C90 3.22(5) no . .
N1 C38 3.297(13) no . .
N1 C40 3.312(14) no . .
N2 C9 3.457(12) no . .
N2 C13 3.172(13) no . .
N3 C10 3.279(12) no . .
N3 C12 3.345(12) no . .
N4 C23 3.342(12) no . .
N4 C27 3.256(14) no . .
N5 C37 3.473(15) no . .
N5 C41 3.278(13) no . .
N6 C24 3.209(13) no . .
N6 C26 3.357(13) no . .
N7 C80 3.227(14) no . .
N7 C82 3.510(13) no . .
N8 C51 3.269(19) no . .
N8 C55 3.336(18) no . .
N9 C52 3.19(2) no . .
N9 C54 3.33(2) no . .
N10 C65 3.28(2) no . .
N10 C69 3.48(2) no . .
N11 C66 3.205(18) no . .
N11 C68 3.425(19) no . .
N12 C79 3.331(14) no . .
N12 C83 3.352(14) no . .
N13 C86 2.98(6) no . .
C1 C4 2.74(2) no . .
C1 C7 3.379(15) no . .
C1 C38 3.376(17) no . .
C1 C39 3.181(18) no . .
C2 C5 2.738(18) no . .
C2 C42 3.075(19) no . .
C3 C6 2.796(18) no . .
C5 C7 3.167(17) no . .
C5 C8 3.039(16) no . .
C5 C9 3.165(15) no . .
C6 C8 3.092(13) no . .
C6 C9 3.531(13) no . .
C6 C42 3.491(16) no . .
C8 C11 2.756(14) no . .
C9 C12 2.755(15) no . .
C10 C13 2.718(15) no . .
C10 C15 3.345(13) no . .
C10 C21 3.590(15) no . .
C11 C15 3.170(13) no . .
C14 C16 3.107(15) no . .
C14 C20 3.553(14) no . .
C15 C18 2.716(15) no . .
C15 C21 3.426(15) no . .
C16 C19 2.811(16) no . .
C17 C20 2.757(16) no . .
C19 C21 3.229(15) no . .
C19 C22 3.165(14) no . .
C19 C23 3.072(13) no . .
C20 C22 3.082(13) no . .
C20 C23 3.393(14) no . .
C22 C25 2.810(14) no . .
C23 C26 2.722(15) no . .
C24 C27 2.713(16) no . .
C24 C29 3.230(14) no . .
C24 C35 3.530(14) no . .
C25 C29 3.113(14) no . .
C28 C30 3.076(16) no . .
C28 C34 3.532(12) no . .
C29 C32 2.728(18) no . .
C29 C35 3.396(14) no . .
C30 C33 2.786(16) no . .
C31 C34 2.673(15) no . .
C33 C35 3.159(18) no . .
C33 C36 3.282(17) no . .
C33 C37 3.282(17) no . .
C34 C36 3.272(13) no . .
C36 C39 2.766(15) no . .
C37 C40 2.810(17) no . .
C38 C41 2.759(18) no . .
C43 C46 2.751(15) no . .
C43 C49 3.547(16) no . .
C43 C81 3.056(15) no . .
C43 C82 3.523(15) no . .
C44 C47 2.737(17) no . .
C44 C81 3.148(15) no . .
C44 C82 3.301(15) no . .
C44 C84 3.209(14) no . .
C45 C48 2.814(15) no . .
C47 C49 3.154(19) no . .
C48 C50 3.126(17) no . .
C48 C55 3.46(2) no . .
C48 C84 3.419(14) no . .
C50 C53 2.79(2) no . .
C51 C54 2.76(2) no . .
C52 C55 2.76(2) no . .
C53 C57 3.02(2) no . .
C53 C58 3.10(2) no . .
C54 C57 3.30(2) no . .
C54 C58 3.10(2) no . .
C55 C84 3.591(18) no . .
C56 C58 3.24(2) no . .
C56 C62 3.39(2) no . .
C56 C64 3.56(3) no . .
C56 C69 3.60(3) no . .
C57 C60 2.73(2) no . .
C57 C63 3.48(2) no . .
C58 C61 2.76(2) no . .
C59 C62 2.86(2) no . .
C61 C63 3.05(3) no . .
C62 C64 3.10(3) no . .
C62 C69 3.58(3) no . .
C64 C67 2.85(2) no . .
C65 C68 2.70(2) no . .
C66 C69 2.69(3) no . .
C70 C72 3.071(19) no . .
C70 C76 3.390(17) no . .
C70 C83 3.544(16) no . .
C71 C74 2.777(18) no . .
C71 C77 3.409(14) no . .
C71 C78 3.447(13) no . .
C71 C79 3.590(13) no . .
C72 C75 2.66(2) no . .
C73 C76 2.780(17) no . .
C75 C77 3.174(18) no . .
C75 C79 3.505(16) no . .
C76 C78 2.917(16) no . .
C76 C79 3.167(16) no . .
C78 C81 2.853(14) no . .
C79 C82 2.761(15) no . .
C80 C83 2.766(15) no . .
C85 C88 2.77(5) no . .
C86 C89 2.79(5) no . .
C87 C90 2.77(4) no . .
Pd1 N1S 3.492(9) no . 3_565
Pd2 Pd2 3.4388(10) no . 3_665
Pd2 Cl4 3.306(2) no . 3_665
Pd3 C1T 3.556(12) no . 1_556
Cl1 N5 3.267(9) no . 3_566
Cl1 C1S 3.491(11) no . 3_565
Cl1 C33 3.518(14) no . 3_566
Cl1 C34 3.449(8) no . 3_566
Cl2 N2 3.210(10) no . 3_565
Cl2 C91 3.37(5) no . 3_566
Cl3 N4 3.305(8) no . 3_665
Cl3 N6 3.108(9) no . 1_554
Cl3 C1T 3.520(10) no . .
Cl3 C28 3.543(11) no . 1_554
Cl4 Pd2 3.306(2) no . 3_665
Cl4 N3 3.447(7) no . 3_665
Cl4 N7 3.289(9) no . .
Cl4 C15 3.439(10) no . 3_665
Cl4 C20 3.456(9) no . 3_665
Cl6 C19 3.530(9) no . 3_666
Cl6 C75 3.537(15) no . 1_556
Cl7 N3 3.217(8) no . 3_665
Cl7 C14 3.361(10) no . 3_665
Cl9 O1W 3.30(2) no . 4_554
Cl9 N11 3.158(12) no . 4_555
Cl9 C71 3.298(9) no . 4_555
Cl9 C72 3.240(15) no . 4_555
Cl11 O2W 3.556(17) no . 1_554
Cl11 C2 3.504(14) no . 3_565
Cl12 N10 3.178(13) no . 4_554
Cl12 C7T 3.51(3) no . .
Cl12 C63 3.596(17) no . 4_554
O1W Cl9 3.30(2) no . 4_555
O1W N9 3.06(3) no . .
O1W C52 3.53(3) no . .
O1 N7S 2.24(6) no . 3_566
O1 C7S 3.34(6) no . 3_566
O2W Cl11 3.556(17) no . 1_556
O2W N6S 2.64(6) no . 3_566
O2W N12 3.183(19) no . 1_556
N1 N1S 2.908(13) no . 3_565
N1 C1S 3.516(13) no . 3_565
N1S Pd1 3.492(9) no . 3_565
N1S N1 2.908(13) no . 3_565
N1S C1 3.362(14) no . 3_565
N1S C44 3.561(15) no . .
N1S C45 3.472(16) no . .
N1S C77 3.577(14) no . .
N1S C78 3.348(13) no . .
N1S C83 3.345(13) no . .
N2 Cl2 3.210(10) no . 3_565
N3 Cl4 3.447(7) no . 3_665
N3 Cl7 3.217(8) no . 3_665
N3S C37 3.57(3) no . .
N4 Cl3 3.305(8) no . 3_665
N5 Cl1 3.267(9) no . 3_566
N6 Cl3 3.108(9) no . 1_556
N6S O2W 2.64(6) no . 3_566
N6S C47 3.44(5) no . 3_566
N7 Cl4 3.289(9) no . .
N7S O1 2.24(6) no . 3_566
N8 C27 3.478(15) no . .
N9 O1W 3.06(3) no . .
N10 Cl12 3.178(13) no . 4_555
N11 Cl9 3.158(12) no . 4_554
N12 O2W 3.183(19) no . 1_554
N13 C14 3.30(5) no . 1_556
C1 N1S 3.362(14) no . 3_565
C1S Cl1 3.491(11) no . 3_565
C1S N1 3.516(13) no . 3_565
C1S C78 3.328(14) no . .
C1S C79 3.485(15) no . .
C1T Pd3 3.556(12) no . 1_554
C1T Cl3 3.520(10) no . .
C1T C79 3.471(14) no . .
C2 Cl11 3.504(14) no . 3_565
C2S C82 3.51(2) no . .
C2T C4 3.54(3) no . 3_565
C2T C45 3.42(2) no . .
C2T C88 3.53(4) no . 3_566
C2T C91 3.36(6) no . 3_566
C3 C7S 3.59(6) no . 3_565
C4 C2T 3.54(3) no . 3_565
C6S C46 3.60(4) no . 3_566
C7S O1 3.34(6) no . 3_566
C7S C3 3.59(6) no . 3_565
C7T Cl12 3.51(3) no . .
C14 Cl7 3.361(10) no . 3_665
C14 N13 3.30(5) no . 1_554
C15 Cl4 3.439(10) no . 3_665
C17 C80 3.522(16) no . 3_665
C19 Cl6 3.530(9) no . 3_666
C20 Cl4 3.456(9) no . 3_665
C26 C28 3.371(13) no . 3_666
C27 N8 3.478(15) no . .
C28 Cl3 3.543(11) no . 1_556
C28 C26 3.371(13) no . 3_666
C31 C86 3.37(4) no . .
C32 C85 3.47(3) no . .
C32 C86 2.98(4) no . .
C32 C87 2.99(4) no . .
C32 C88 3.52(4) no . .
C33 Cl1 3.518(14) no . 3_566
C33 C87 3.38(4) no . .
C34 Cl1 3.449(8) no . 3_566
C37 N3S 3.57(3) no . .
C44 N1S 3.561(15) no . .
C45 N1S 3.472(16) no . .
C45 C2T 3.42(2) no . .
C46 C6S 3.60(4) no . 3_566
C47 N6S 3.44(5) no . 3_566
C49 C75 3.418(17) no . 1_556
C52 O1W 3.53(3) no . .
C63 Cl12 3.596(17) no . 4_555
C71 Cl9 3.298(9) no . 4_554
C72 Cl9 3.240(15) no . 4_554
C75 Cl6 3.537(15) no . 1_554
C75 C49 3.418(17) no . 1_554
C77 N1S 3.577(14) no . .
C78 N1S 3.348(13) no . .
C78 C1S 3.328(14) no . .
C79 C1S 3.485(15) no . .
C79 C1T 3.471(14) no . .
C80 C17 3.522(16) no . 3_665
C82 C2S 3.51(2) no . .
C83 N1S 3.345(13) no . .
C85 C32 3.47(3) no . .
C86 C31 3.37(4) no . .
C86 C32 2.98(4) no . .
C87 C32 2.99(4) no . .
C87 C33 3.38(4) no . .
C88 C2T 3.53(4) no . 3_566
C88 C32 3.52(4) no . .
C91 Cl2 3.37(5) no . 3_566
C91 C2T 3.36(6) no . 3_566
Pd1 H7A 2.9831 no . .
Pd1 H7B 3.0463 no . .
Pd1 H40 3.1029 no . .
Pd1 H42A 3.2545 no . .
Pd2 H12A 3.3616 no . .
Pd2 H14A 3.2372 no . .
Pd2 H21A 3.1618 no . .
Pd2 H21B 2.9807 no . .
Pd3 H26 3.4709 no . .
Pd3 H28A 3.2599 no . .
Pd3 H35A 3.1814 no . .
Pd3 H35B 2.8124 no . .
Pd4 H49A 3.2594 no . .
Pd4 H51 3.0398 no . .
Pd4 H84A 2.9827 no . .
Pd4 H84B 3.0677 no . .
Pd5 H56A 2.9875 no . .
Pd5 H56B 2.9855 no . .
Pd5 H63B 3.3860 no . .
Pd5 H65 3.1977 no . .
Pd6 H68 3.5700 no . .
Pd6 H70A 3.1519 no . .
Pd6 H77B 3.1374 no . .
Pd6 H83 3.3860 no . .
Cl1 H1 3.0746 no . .
Cl1 H40 2.8726 no . .
Cl1 H42A 2.9919 no . .
Cl2 H2 2.9935 no . .
Cl2 H7A 2.8275 no . .
Cl3 H3 2.9497 no . .
Cl3 H12A 3.4698 no . .
Cl3 H14A 3.1062 no . .
Cl4 H4 3.0453 no . .
Cl4 H21B 2.8544 no . .
Cl5 H5 2.9490 no . .
Cl5 H35B 2.9086 no . .
Cl6 H6 3.0770 no . .
Cl6 H26 3.1027 no . .
Cl6 H28A 2.9469 no . .
Cl7 H7 2.9819 no . .
Cl7 H84A 2.8153 no . .
Cl8 H8 3.0006 no . .
Cl8 H49A 3.0520 no . .
Cl8 H51 2.9569 no . .
Cl9 H10 2.8950 no . .
Cl9 H63B 3.1575 no . .
Cl9 H65 2.8948 no . .
Cl10 H9 2.9163 no . .
Cl10 H56A 2.9351 no . .
Cl11 H12 2.9164 no . .
Cl11 H77B 3.0613 no . .
Cl12 H11 2.9969 no . .
S1 H86 2.7559 no . .
S1 H90 2.6899 no . .
O1 H90 2.6451 no . .
O2 H90 3.1024 no . .
N1 H2 3.5431 no . .
N1 H2A 2.6516 no . .
N1 H7B 3.4467 no . .
N1 H38 3.3295 no . .
N1 H40 3.3540 no . .
N1S H1A 3.0750 no . .
N1S H1B 3.0814 no . .
N1S H1C 3.0852 no . .
N2 H1 3.4496 no . .
N2 H5A 2.6571 no . .
N2 H9A 3.5936 no . .
N2 H13 3.1152 no . .
N2S H2B 3.0785 no . .
N2S H2C 3.0994 no . .
N2S H2D 2.9993 no . .
N3 H4 3.5205 no . .
N3 H10A 3.2893 no . .
N3 H12A 3.4227 no . .
N3 H16 2.6505 no . .
N3 H21A 3.5020 no . .
N3S H3B 3.0068 no . .
N3S H3C 3.0167 no . .
N3S H3D 3.1733 no . .
N4 H3 3.4619 no . .
N4 H19 2.6829 no . .
N4 H23 3.4416 no . .
N4 H27 3.2717 no . .
N5 H6 3.4391 no . .
N5 H33 2.6266 no . .
N5 H37 3.5938 no . .
N5 H41 3.2439 no . .
N6 H5 3.5245 no . .
N6 H24 3.2078 no . .
N6 H26 3.4464 no . .
N6 H30 2.6923 no . .
N6 H35A 3.4716 no . .
N6S H6A 3.0078 no . .
N6S H6B 3.1404 no . .
N6S H6C 3.0501 no . .
N7 H8 3.4414 no . .
N7 H44 2.6721 no . .
N7 H80 3.1591 no . .
N7S H7C 2.9672 no . .
N7S H7D 3.0197 no . .
N7S H7E 3.1540 no . .
N8 H7 3.4965 no . .
N8 H47 2.7050 no . .
N8 H51 3.3073 no . .
N8 H55 3.4023 no . .
N8 H84B 3.4213 no . .
N9 H10 3.4481 no . .
N9 H52 3.2191 no . .
N9 H54 3.4118 no . .
N9 H58 2.6333 no . .
N10 H9 3.5181 no . .
N10 H56B 3.3537 no . .
N10 H61 2.7216 no . .
N10 H65 3.3153 no . .
N11 H12 3.4821 no . .
N11 H66 3.1415 no . .
N11 H68 3.5117 no . .
N11 H72 2.6206 no . .
N12 H11 3.4769 no . .
N12 H70A 3.4946 no . .
N12 H75 2.7571 no . .
N12 H79 3.3699 no . .
N12 H83 3.4074 no . .
N13 H86 2.5633 no . .
C1 H2 3.1273 no . .
C1 H3A 3.2935 no . .
C1 H5A 3.2391 no . .
C1 H7B 3.2242 no . .
C1 H38 3.0973 no . .
C1 H42A 3.2901 no . .
C1 H42B 2.5782 no . .
C2 H1 2.6751 no . .
C2 H4A 3.2108 no . .
C2 H38 3.3049 no . .
C2 H42B 2.6985 no . .
C3 H5A 3.2703 no . .
C4 H2A 3.2169 no . .
C5 H2 2.6600 no . .
C5 H3A 3.2690 no . .
C5 H7B 3.4510 no . .
C5 H9A 3.2807 no . .
C6 H1 2.9491 no . .
C6 H2A 3.1821 no . .
C6 H4A 3.2626 no . .
C6 H7A 3.3215 no . .
C6 H7B 2.6677 no . .
C6 H9A 3.4758 no . .
C7 H5A 3.1168 no . .
C7 H9A 2.6701 no . .
C7 H13 2.6183 no . .
C8 H2 2.6968 no . .
C8 H5A 2.6172 no . .
C8 H10A 3.2071 no . .
C8 H12A 3.2557 no . .
C8 H21A 3.1075 no . .
C9 H5A 2.8421 no . .
C9 H7A 3.2054 no . .
C9 H7B 2.5712 no . .
C9 H13 3.2233 no . .
C9 H21A 2.7443 no . .
C9 H23 3.5300 no . .
C10 H5A 3.3048 no . .
C10 H12A 3.2190 no . .
C10 H14A 3.3095 no . .
C10 H14B 2.7037 no . .
C10 H21A 2.6604 no . .
C11 H3 3.3232 no . .
C11 H9A 3.2405 no . .
C11 H13 3.2518 no . .
C11 H21A 2.9396 no . .
C12 H5A 3.4359 no . .
C12 H10A 3.2081 no . .
C12 H14A 2.5432 no . .
C12 H14B 3.2073 no . .
C12 H21A 3.2786 no . .
C13 H2 2.9013 no . .
C13 H5A 2.9484 no . .
C13 H7A 2.6485 no . .
C13 H7B 3.2657 no . .
C13 H9A 3.2225 no . .
C13 H21A 3.3426 no . .
C14 H10A 2.7011 no . .
C14 H12A 2.6119 no . .
C14 H16 2.9447 no . .
C15 H4 3.0987 no . .
C15 H10A 3.0142 no . .
C15 H14A 3.3602 no . .
C15 H14B 2.6746 no . .
C15 H17 3.2330 no . .
C15 H19 3.2743 no . .
C15 H21A 3.2900 no . .
C16 H3 2.6468 no . .
C16 H10A 3.2097 no . .
C16 H14B 2.7761 no . .
C16 H18 3.2512 no . .
C17 H19 3.2371 no . .
C18 H16 3.2586 no . .
C19 H4 2.5815 no . .
C19 H17 3.2293 no . .
C19 H21A 3.5207 no . .
C19 H23 3.0343 no . .
C20 H3 3.0317 no . .
C20 H10A 3.5274 no . .
C20 H16 3.2445 no . .
C20 H18 3.2586 no . .
C20 H21A 2.6765 no . .
C20 H21B 3.2983 no . .
C20 H23 3.2435 no . .
C21 H19 3.2372 no . .
C21 H23 2.6783 no . .
C21 H27 2.6079 no . .
C22 H4 2.6166 no . .
C22 H19 2.8319 no . .
C22 H24 3.2527 no . .
C22 H26 3.2550 no . .
C22 H35A 3.2792 no . .
C23 H19 2.7932 no . .
C23 H21A 2.5998 no . .
C23 H21B 3.2330 no . .
C23 H27 3.2244 no . .
C23 H35A 2.7215 no . .
C24 H19 3.2599 no . .
C24 H26 3.1950 no . .
C24 H28A 3.3062 no . .
C24 H28B 2.6873 no . .
C24 H35A 2.6088 no . .
C25 H6 3.2822 no . .
C25 H23 3.2562 no . .
C25 H27 3.2181 no . .
C25 H35A 3.0229 no . .
C26 H24 3.1906 no . .
C26 H28A 2.5559 no . .
C26 H28B 3.1865 no . .
C26 H35A 3.4800 no . .
C27 H4 2.9650 no . .
C27 H19 3.3230 no . .
C27 H21A 3.2213 no . .
C27 H21B 2.5567 no . .
C27 H23 3.2265 no . .
C28 H24 2.6854 no . .
C28 H26 2.6117 no . .
C28 H30 2.9286 no . .
C29 H5 3.1414 no . .
C29 H24 2.8586 no . .
C29 H28A 3.3112 no . .
C29 H28B 2.5910 no . .
C29 H31 3.1931 no . .
C29 H33 3.2192 no . .
C29 H35A 3.1896 no . .
C30 H6 2.6759 no . .
C30 H24 3.1076 no . .
C30 H28B 2.6960 no . .
C30 H32 3.2209 no . .
C31 H33 3.2953 no . .
C32 H30 3.2346 no . .
C33 H5 2.6447 no . .
C33 H31 3.2783 no . .
C33 H35A 3.2620 no . .
C33 H37 3.1455 no . .
C34 H6 3.0128 no . .
C34 H24 3.3450 no . .
C34 H30 3.2064 no . .
C34 H32 3.2086 no . .
C34 H35A 2.6104 no . .
C34 H35B 3.3511 no . .
C34 H37 3.5001 no . .
C35 H33 3.0984 no . .
C35 H37 2.7245 no . .
C35 H41 2.6621 no . .
C36 H5 2.5843 no . .
C36 H7B 3.1350 no . .
C36 H33 2.8179 no . .
C36 H38 3.2883 no . .
C36 H40 3.2618 no . .
C37 H7B 2.7971 no . .
C37 H9A 3.2755 no . .
C37 H33 2.8053 no . .
C37 H35A 2.5779 no . .
C37 H35B 3.2523 no . .
C37 H41 3.3013 no . .
C38 H7B 2.7188 no . .
C38 H9A 3.4984 no . .
C38 H33 3.4835 no . .
C38 H40 3.2630 no . .
C38 H42A 3.3355 no . .
C38 H42B 2.6896 no . .
C39 H1 3.3476 no . .
C39 H7B 2.9357 no . .
C39 H37 3.2666 no . .
C39 H41 3.2088 no . .
C40 H7B 3.2311 no . .
C40 H38 3.2564 no . .
C40 H42A 2.6940 no . .
C40 H42B 3.3298 no . .
C41 H5 2.9500 no . .
C41 H7B 3.3209 no . .
C41 H33 3.5475 no . .
C41 H35A 3.2788 no . .
C41 H35B 2.6459 no . .
C41 H37 3.3062 no . .
C42 H2A 2.9049 no . .
C42 H38 2.6914 no . .
C42 H40 2.7103 no . .
C43 H8 3.0551 no . .
C43 H45 3.2924 no . .
C43 H47 3.2577 no . .
C43 H82 3.4463 no . .
C43 H84A 3.3069 no . .
C43 H84B 2.6694 no . .
C44 H7 2.6605 no . .
C44 H46 3.2338 no . .
C44 H82 3.3647 no . .
C44 H84B 3.5071 no . .
C45 H47 3.2467 no . .
C46 H44 3.2344 no . .
C47 H8 2.6799 no . .
C47 H45 3.2527 no . .
C47 H49B 2.8014 no . .
C47 H55 3.4789 no . .
C48 H7 3.1235 no . .
C48 H44 3.2423 no . .
C48 H46 3.2422 no . .
C48 H49A 3.3102 no . .
C48 H49B 2.6174 no . .
C48 H55 3.2091 no . .
C48 H84B 3.2777 no . .
C49 H47 3.0255 no . .
C49 H51 2.6427 no . .
C49 H55 2.6918 no . .
C50 H8 3.2786 no . .
C50 H52 3.3280 no . .
C50 H54 3.2572 no . .
C50 H84B 2.8121 no . .
C51 H49A 2.5849 no . .
C51 H49B 3.2700 no . .
C51 H55 3.2352 no . .
C51 H58 3.5155 no . .
C51 H84B 3.0658 no . .
C52 H9 2.9717 no . .
C52 H54 3.2379 no . .
C52 H56A 2.5251 no . .
C52 H56B 3.1848 no . .
C52 H58 3.1069 no . .
C52 H84B 3.1465 no . .
C53 H9 2.6887 no . .
C53 H51 3.2262 no . .
C53 H55 3.2363 no . .
C53 H58 2.7705 no . .
C53 H84B 3.0260 no . .
C54 H52 3.2460 no . .
C54 H56A 3.2376 no . .
C54 H56B 2.5753 no . .
C54 H58 2.9329 no . .
C54 H82 3.3024 no . .
C54 H84B 2.7930 no . .
C55 H49A 3.2601 no . .
C55 H49B 2.6526 no . .
C55 H51 3.2332 no . .
C55 H58 3.4083 no . .
C55 H82 3.4386 no . .
C55 H84B 2.6442 no . .
C56 H52 2.5585 no . .
C56 H54 2.6639 no . .
C56 H58 3.2176 no . .
C57 H10 3.0439 no . .
C57 H54 3.1555 no . .
C57 H56A 3.3342 no . .
C57 H56B 2.7305 no . .
C57 H59 3.2704 no . .
C57 H61 3.1858 no . .
C58 H9 2.6006 no . .
C58 H54 3.1457 no . .
C58 H60 3.2607 no . .
C59 H61 3.3027 no . .
C60 H58 3.2733 no . .
C61 H10 2.7114 no . .
C61 H59 3.3146 no . .
C61 H63A 2.6038 no . .
C62 H9 3.1907 no . .
C62 H56B 3.2325 no . .
C62 H58 3.3178 no . .
C62 H60 3.2410 no . .
C62 H63A 2.3722 no . .
C62 H63B 3.1999 no . .
C62 H69 3.4291 no . .
C63 H61 2.9185 no . .
C63 H65 2.7101 no . .
C63 H69 2.7750 no . .
C64 H10 3.2457 no . .
C64 H56B 2.7334 no . .
C64 H66 3.2641 no . .
C64 H68 3.3096 no . .
C65 H56B 3.1225 no . .
C65 H63A 3.3020 no . .
C65 H63B 2.6954 no . .
C65 H69 3.2076 no . .
C66 H11 2.9175 no . .
C66 H56B 3.3041 no . .
C66 H68 3.1665 no . .
C66 H70A 3.2096 no . .
C66 H70B 2.6134 no . .
C67 H11 2.6151 no . .
C67 H56B 3.1652 no . .
C67 H65 3.1848 no . .
C67 H69 3.2362 no . .
C68 H54 3.4446 no . .
C68 H56B 2.7955 no . .
C68 H66 3.1750 no . .
C68 H70A 2.5626 no . .
C68 H70B 3.2182 no . .
C68 H82 3.5351 no . .
C69 H54 3.3036 no . .
C69 H56B 2.6349 no . .
C69 H63A 2.6719 no . .
C69 H63B 3.3072 no . .
C69 H65 3.2197 no . .
C70 H66 2.5907 no . .
C70 H68 2.6644 no . .
C70 H72 2.9809 no . .
C71 H12 3.0214 no . .
C71 H70A 2.6918 no . .
C71 H70B 2.5879 no . .
C71 H73 3.3675 no . .
C71 H75 3.2326 no . .
C71 H79 3.5605 no . .
C72 H11 2.6115 no . .
C72 H70A 3.4428 no . .
C72 H70B 2.7375 no . .
C72 H74 3.2264 no . .
C73 H75 3.0998 no . .
C74 H72 3.2073 no . .
C74 H79 3.4412 no . .
C75 H12 2.7171 no . .
C75 H73 3.1143 no . .
C75 H77A 2.9205 no . .
C75 H79 2.9031 no . .
C76 H11 3.0417 no . .
C76 H70A 3.3333 no . .
C76 H72 3.1707 no . .
C76 H74 3.2537 no . .
C76 H77A 2.6911 no . .
C76 H77B 3.2956 no . .
C76 H79 2.9665 no . .
C77 H75 3.0860 no . .
C77 H79 2.6790 no . .
C77 H83 2.6413 no . .
C78 H12 3.3150 no . .
C78 H70A 2.8052 no . .
C78 H80 3.2818 no . .
C78 H82 3.2694 no . .
C79 H70A 3.0940 no . .
C79 H77A 2.6207 no . .
C79 H77B 3.2645 no . .
C79 H83 3.2423 no . .
C80 H7 2.9561 no . .
C80 H44 3.0834 no . .
C80 H70A 3.2035 no . .
C80 H82 3.2382 no . .
C80 H84A 2.6370 no . .
C80 H84B 3.2600 no . .
C81 H7 2.7072 no . .
C81 H44 2.7724 no . .
C81 H70A 3.0567 no . .
C81 H79 3.2920 no . .
C81 H83 3.3051 no . .
C82 H44 3.0204 no . .
C82 H68 2.9407 no . .
C82 H70A 2.7610 no . .
C82 H80 3.2419 no . .
C82 H84A 3.2269 no . .
C82 H84B 2.5918 no . .
C83 H44 3.5759 no . .
C83 H68 2.9692 no . .
C83 H70A 2.6433 no . .
C83 H77A 3.2298 no . .
C83 H77B 2.5694 no . .
C83 H79 3.2424 no . .
C84 H44 3.1721 no . .
C84 H80 2.6269 no . .
C84 H82 2.7083 no . .
C85 H87 3.2428 no . .
C85 H89 3.2718 no . .
C86 H90 3.2616 no . .
C87 H89 3.2792 no . .
C87 H91A 2.9601 no . .
C87 H91B 3.3364 no . .
C87 H91C 2.7078 no . .
C88 H86 3.2686 no . .
C88 H90 3.2536 no . .
C89 H87 3.2800 no . .
C89 H91A 3.0589 no . .
C89 H91B 2.6458 no . .
C89 H91C 3.2987 no . .
C90 H86 3.2703 no . .
C91 H87 2.7166 no . .
C91 H89 2.7180 no . .
H1 H2A 2.6289 no . .
H1 H42A 2.1923 no . .
H1 H42B 2.3595 no . .
H2 H5A 2.5668 no . .
H2 H7A 2.3844 no . .
H2 H7B 2.8633 no . .
H2 H13 2.6398 no . .
H2A H3A 2.3401 no . .
H2A H38 3.4564 no . .
H2A H42A 3.5712 no . .
H2A H42B 2.3054 no . .
H3 H14A 2.2401 no . .
H3 H14B 2.3495 no . .
H3 H16 2.6256 no . .
H3A H4A 2.3588 no . .
H4 H19 2.5015 no . .
H4 H21A 2.8457 no . .
H4 H21B 2.3816 no . .
H4 H27 2.8319 no . .
H4A H5A 2.2861 no . .
H5A H7B 3.5958 no . .
H5A H9A 3.2266 no . .
H5A H13 3.3814 no . .
H5 H33 2.5344 no . .
H5 H35A 2.8264 no . .
H5 H35B 2.4530 no . .
H5 H41 2.7913 no . .
H6 H28A 2.2191 no . .
H6 H28B 2.3427 no . .
H6 H30 2.6477 no . .
H7 H44 2.5557 no . .
H7 H80 2.6753 no . .
H7 H84A 2.3567 no . .
H7 H84B 2.8451 no . .
H7A H9A 3.4393 no . .
H7A H13 2.5127 no . .
H7B H9A 2.3717 no . .
H7B H13 3.5368 no . .
H7B H37 3.2155 no . .
H7B H38 3.1301 no . .
H8 H47 2.6595 no . .
H8 H49A 2.2517 no . .
H8 H49B 2.4078 no . .
H9 H52 2.8187 no . .
H9 H56A 2.3352 no . .
H9 H56B 2.8510 no . .
H9 H58 2.4681 no . .
H9A H10A 2.2950 no . .
H9A H21A 3.1389 no . .
H9A H23 3.2297 no . .
H9A H37 2.9793 no . .
H9A H38 3.4035 no . .
H10 H61 2.6851 no . .
H10 H63A 2.4301 no . .
H10 H63B 2.1878 no . .
H10A H14A 3.5885 no . .
H10A H14B 2.5617 no . .
H10A H16 3.3604 no . .
H10A H21A 3.0346 no . .
H10A H23 3.4270 no . .
H11 H66 2.6469 no . .
H11 H70A 2.8091 no . .
H11 H70B 2.3198 no . .
H11 H72 2.5266 no . .
H12 H75 2.6633 no . .
H12 H77A 2.2764 no . .
H12 H77B 2.3593 no . .
H12A H13 2.3734 no . .
H12A H14A 2.3283 no . .
H12A H14B 3.4343 no . .
H14B H16 2.3683 no . .
H16 H17 2.3953 no . .
H17 H18 2.2629 no . .
H18 H19 2.3156 no . .
H19 H23 3.0382 no . .
H21A H23 2.4546 no . .
H21A H27 3.4929 no . .
H21B H23 3.5240 no . .
H21B H27 2.3988 no . .
H23 H24 2.3064 no . .
H23 H35A 3.0109 no . .
H23 H37 3.2965 no . .
H24 H28A 3.5886 no . .
H24 H28B 2.5553 no . .
H24 H30 3.3477 no . .
H24 H35A 2.8860 no . .
H26 H27 2.2951 no . .
H26 H28A 2.3368 no . .
H26 H28B 3.4149 no . .
H28B H30 2.3165 no . .
H30 H31 2.2533 no . .
H31 H32 2.3389 no . .
H32 H33 2.4076 no . .
H33 H35A 3.3875 no . .
H33 H37 2.9140 no . .
H35A H37 2.4184 no . .
H35A H41 3.5610 no . .
H35B H37 3.5191 no . .
H35B H41 2.5183 no . .
H37 H38 2.3431 no . .
H38 H42A 3.5601 no . .
H38 H42B 2.4870 no . .
H40 H41 2.2975 no . .
H40 H42A 2.5114 no . .
H40 H42B 3.5746 no . .
H44 H45 2.3602 no . .
H44 H80 3.4417 no . .
H44 H82 3.3469 no . .
H45 H46 2.3532 no . .
H46 H47 2.2587 no . .
H47 H49B 2.4539 no . .
H49A H51 2.4069 no . .
H49A H55 3.5447 no . .
H49B H51 3.5200 no . .
H49B H55 2.5002 no . .
H51 H52 2.3788 no . .
H52 H56A 2.3420 no . .
H52 H56B 3.4420 no . .
H52 H58 3.5682 no . .
H54 H55 2.3130 no . .
H54 H56A 3.5114 no . .
H54 H56B 2.4148 no . .
H54 H58 3.2653 no . .
H54 H68 3.2500 no . .
H54 H69 3.1001 no . .
H54 H82 3.1087 no . .
H54 H84B 3.3054 no . .
H55 H82 3.3017 no . .
H55 H84B 3.0602 no . .
H56B H68 3.2365 no . .
H56B H69 3.1003 no . .
H58 H59 2.3327 no . .
H59 H60 2.4282 no . .
H60 H61 2.3057 no . .
H61 H63A 2.2944 no . .
H61 H63B 3.4896 no . .
H63A H65 3.5844 no . .
H63A H69 2.4940 no . .
H63B H65 2.5510 no . .
H63B H69 3.5498 no . .
H65 H66 2.2747 no . .
H66 H70A 3.4930 no . .
H66 H70B 2.4818 no . .
H68 H69 2.2695 no . .
H68 H70A 2.3709 no . .
H68 H70B 3.4640 no . .
H68 H82 2.7181 no . .
H68 H83 2.7809 no . .
H70A H72 3.5412 no . .
H70A H82 3.2445 no . .
H70A H83 3.0850 no . .
H70B H72 2.4263 no . .
H72 H73 2.4458 no . .
H73 H74 2.2546 no . .
H74 H75 2.1686 no . .
H75 H77A 2.5693 no . .
H75 H79 3.0187 no . .
H77A H79 2.4729 no . .
H77A H83 3.4849 no . .
H77B H79 3.5456 no . .
H77B H83 2.3869 no . .
H79 H80 2.3427 no . .
H80 H84A 2.5199 no . .
H80 H84B 3.5426 no . .
H82 H83 2.3289 no . .
H82 H84A 3.4868 no . .
H82 H84B 2.4189 no . .
H86 H87 2.3417 no . .
H87 H91A 3.0007 no . .
H87 H91C 2.5636 no . .
H89 H90 2.3106 no . .
H89 H91A 3.1633 no . .
H89 H91B 2.4554 no . .
H89 H91C 3.5377 no . .
Pd2 H1B 3.5346 no . .
Pd2 H4 3.2215 no . 3_665
Pd3 H1C 2.6153 no . 1_556
Pd4 H27 2.8014 no . .
Pd5 H11 3.4591 no . 4_555
Pd5 H66 3.2010 no . 4_555
Cl1 H1B 3.5028 no . 3_565
Cl1 H1C 3.5774 no . 3_565
Cl1 H5 2.4713 no . 3_566
Cl1 H13 3.5614 no . 3_565
Cl1 H33 3.3741 no . 3_566
Cl1 H87 2.9906 no . 3_566
Cl2 H2 2.2932 no . 3_565
Cl2 H2C 3.2648 no . .
Cl2 H2D 3.5978 no . .
Cl2 H5A 3.4353 no . 3_565
Cl2 H45 3.3589 no . .
Cl2 H46 3.4910 no . .
Cl2 H87 3.0845 no . 3_566
Cl2 H91C 2.4172 no . 3_566
Cl2 H6C 3.1614 no . 3_566
Cl3 H1A 3.3033 no . .
Cl3 H1B 3.0847 no . .
Cl3 H4 2.3418 no . 3_665
Cl3 H6 2.1473 no . 1_554
Cl3 H19 3.4490 no . 3_665
Cl3 H28A 3.3886 no . 1_554
Cl3 H28B 3.4564 no . 1_554
Cl3 H30 3.2308 no . 1_554
Cl4 H1A 2.8721 no . .
Cl4 H3 3.0126 no . 3_665
Cl4 H4 3.4661 no . 3_665
Cl4 H7 2.3155 no . .
Cl4 H44 3.1567 no . .
Cl4 H80 3.0868 no . .
Cl5 H1C 3.4445 no . 1_556
Cl5 H42A 2.7546 no . 3_566
Cl5 H47 2.7668 no . .
Cl5 H49B 2.9414 no . .
Cl5 H75 3.4655 no . 1_556
Cl5 H77A 3.0271 no . 1_556
Cl6 H1C 2.9450 no . 1_556
Cl6 H8 3.4428 no . .
Cl6 H18 3.1412 no . 3_666
Cl6 H19 2.9805 no . 3_666
Cl6 H49A 3.2760 no . .
Cl6 H74 3.4707 no . 1_556
Cl6 H75 2.9122 no . 1_556
Cl6 H79 3.2936 no . 1_556
Cl7 H3 2.3470 no . 3_665
Cl7 H14A 3.1391 no . 3_665
Cl7 H14B 3.1584 no . 3_665
Cl7 H16 3.2693 no . 3_665
Cl7 H30 2.8133 no . 3_666
Cl7 H31 3.4892 no . 3_666
Cl8 H3B 3.1441 no . 3_666
Cl8 H24 3.4503 no . 3_666
Cl8 H26 3.0230 no . .
Cl8 H28B 2.8120 no . 3_666
Cl8 H30 3.1971 no . 3_666
Cl8 H74 3.1088 no . 1_556
Cl9 H11 2.2859 no . 4_555
Cl9 H58 3.5783 no . 4_554
Cl9 H72 2.9775 no . 4_555
Cl11 H2A 2.7589 no . 3_565
Cl11 H3A 3.1504 no . 3_565
Cl11 H7E 3.1947 no . .
Cl12 H7D 3.5443 no . .
Cl12 H7E 2.8546 no . .
Cl12 H10 2.2453 no . 4_554
Cl12 H61 3.0920 no . 4_554
Cl12 H63A 3.5882 no . 4_554
Cl12 H63B 3.3662 no . 4_554
S1 H31 3.5593 no . .
O1W H9 2.0648 no . .
O1W H52 3.1035 no . .
O1W H58 3.1326 no . .
O1W H65 3.5146 no . 4_555
O2W H12 2.1856 no . 1_556
O2W H49B 3.0782 no . .
O2W H55 3.2806 no . .
O2W H59 3.2017 no . .
O2 H31 3.0354 no . .
O2 H32 3.5634 no . .
O3W H16 3.4570 no . 3_665
O3W H56A 3.4411 no . .
O3W H70B 3.4837 no . .
O3W H84A 3.1476 no . .
N1 H77B 3.5915 no . 3_565
N1S H1 2.0475 no . 3_565
N1S H2B 3.1998 no . .
N1S H2D 3.5091 no . .
N1S H13 3.3228 no . .
N1S H44 2.9925 no . .
N1S H45 2.8426 no . .
N1S H77A 3.5370 no . .
N1S H77B 3.2227 no . .
N1S H83 3.4298 no . .
N2S H7D 2.9310 no . .
N2S H54 3.1937 no . .
N2S H68 2.9365 no . .
N2S H69 3.1052 no . .
N2S H82 2.8798 no . .
N2S H83 3.1990 no . .
N3S H9A 2.9099 no . .
N3S H10A 3.4113 no . .
N3S H23 2.9004 no . .
N3S H37 2.7062 no . .
N6 H1C 3.3127 no . 1_556
N6S H2C 3.5416 no . 3_566
N6S H46 3.4965 no . 3_566
N6S H47 3.0560 no . 3_566
N6S H49B 3.4134 no . 3_566
N6S H55 3.1812 no . 3_566
N7 H27 3.3841 no . .
N7S H3A 3.2417 no . 3_565
N7S H4A 3.0686 no . 3_565
N7S H90 3.5508 no . 3_566
N8 H26 3.3754 no . .
N8 H27 2.9689 no . .
N10 H11 3.5110 no . 4_555
N11 H10 3.5644 no . 4_554
N13 H10A 3.2917 no . 1_556
N13 H14B 2.4236 no . 1_556
N13 H16 3.5229 no . 1_556
C1 H2D 3.2702 no . 3_565
C1S H1 2.5962 no . 3_565
C1S H13 3.1930 no . .
C1S H44 2.8564 no . .
C1S H45 3.2904 no . .
C1S H77A 3.3085 no . .
C1S H77B 3.5212 no . .
C1T H6 3.3182 no . 1_554
C1T H12A 3.0325 no . .
C1T H44 3.2941 no . .
C1T H77A 3.5769 no . .
C1T H79 3.3567 no . .
C2 H2D 3.1285 no . 3_565
C2 H77B 3.1315 no . 3_565
C2S H82 2.8188 no . .
C2S H83 3.1048 no . .
C2S H89 3.5070 no . 3_566
C2S H91B 3.4931 no . 3_566
C2T H45 3.2548 no . .
C2T H82 3.3917 no . .
C2T H83 3.4162 no . .
C2T H91B 3.0116 no . 3_566
C2T H91C 3.1320 no . 3_566
C3 H2D 2.9112 no . 3_565
C3S H23 3.0495 no . .
C3S H24 3.4183 no . .
C3S H37 3.4983 no . .
C3T H24 3.1883 no . .
C3T H73 3.5074 no . 3_665
C4 H2D 2.6860 no . 3_565
C5 H2D 2.8417 no . 3_565
C6 H2D 3.1185 no . 3_565
C6S H2C 3.2992 no . 3_566
C6S H41 3.4649 no . 3_566
C6S H46 3.1344 no . 3_566
C6S H47 3.2973 no . 3_566
C6T H2C 3.4553 no . 3_566
C6T H33 2.9997 no . .
C6T H40 3.4864 no . 3_566
C6T H41 3.2978 no . 3_566
C6T H46 3.4845 no . 3_566
C7 H45 3.3599 no . .
C7 H46 3.4967 no . .
C7S H3A 2.8060 no . 3_565
C7S H4A 3.4113 no . 3_565
C7T H3A 3.2719 no . 3_565
C7T H69 3.4228 no . .
C10 H86 3.3240 no . 1_554
C11 H86 2.8200 no . 1_554
C12 H1B 2.7993 no . .
C12 H86 3.0718 no . 1_554
C12 H87 3.5251 no . 1_554
C13 H1B 3.2880 no . .
C13 H45 3.3713 no . .
C14 H30 3.5254 no . 1_554
C14 H86 3.0574 no . 1_554
C15 H80 3.3856 no . 3_665
C16 H80 2.8623 no . 3_665
C17 H79 3.4281 no . 3_665
C17 H80 2.8137 no . 3_665
C18 H74 3.5575 no . 3_665
C18 H79 3.1876 no . 3_665
C18 H80 3.3029 no . 3_665
C23 H3B 3.5445 no . .
C24 H3B 3.1384 no . .
C25 H26 3.4971 no . 3_666
C25 H28A 3.2040 no . 3_666
C26 H8 2.8247 no . .
C26 H28A 2.7960 no . 3_666
C26 H28B 3.1440 no . 3_666
C27 H8 2.8334 no . .
C27 H28A 3.1921 no . 3_666
C27 H28B 3.4868 no . 3_666
C28 H26 3.1114 no . 3_666
C30 H14A 2.8098 no . 1_556
C31 H14A 3.0090 no . 1_556
C31 H86 3.2251 no . .
C32 H86 3.1949 no . .
C32 H87 3.1901 no . .
C32 H6A 3.5796 no . .
C33 H87 3.2514 no . .
C33 H6A 3.1421 no . .
C35 H47 3.3354 no . .
C38 H6A 3.5692 no . .
C40 H40 3.3663 no . 3_566
C40 H41 3.2130 no . 3_566
C40 H6B 3.4932 no . .
C40 H6B 3.1113 no . 3_566
C41 H40 3.0937 no . 3_566
C41 H46 3.4097 no . .
C41 H6B 3.0670 no . 3_566
C43 H21B 3.1927 no . .
C43 H27 3.3357 no . .
C44 H2B 3.0711 no . .
C44 H21B 3.1296 no . .
C45 H2B 2.5244 no . .
C45 H2C 3.5370 no . .
C45 H7A 2.9281 no . .
C45 H13 3.5172 no . .
C45 H21B 3.5952 no . .
C46 H2B 3.0685 no . .
C46 H2C 3.5350 no . .
C46 H7A 3.0413 no . .
C46 H35B 3.3075 no . .
C46 H91B 3.5438 no . 3_566
C46 H91C 3.5556 no . 3_566
C47 H35B 2.8749 no . .
C48 H27 3.1562 no . .
C49 H74 3.3064 no . 1_556
C49 H75 2.7811 no . 1_556
C50 H75 3.5727 no . 1_556
C51 H74 3.3179 no . 1_556
C57 H65 3.2265 no . 4_555
C58 H65 3.2699 no . 4_555
C59 H63B 3.1420 no . 4_555
C60 H63B 3.3504 no . 4_555
C66 H10 3.3527 no . 4_554
C68 H7D 3.4101 no . .
C69 H7D 3.1578 no . .
C72 H17 3.5180 no . 3_665
C73 H3D 3.4126 no . 3_665
C73 H17 3.1413 no . 3_665
C73 H18 3.0501 no . 3_665
C74 H18 2.7648 no . 3_665
C74 H49A 2.8068 no . 1_554
C74 H51 3.1393 no . 1_554
C75 H18 3.3776 no . 3_665
C75 H49A 2.6332 no . 1_554
C75 H49B 3.4813 no . 1_554
C77 H1 3.5776 no . 3_565
C77 H2A 3.3509 no . 3_565
C78 H1A 3.5687 no . .
C79 H1A 2.8962 no . .
C79 H1C 3.5812 no . .
C80 H1A 3.1790 no . .
C80 H17 3.5571 no . 3_665
C82 H2B 3.3248 no . .
C83 H2B 3.4801 no . .
C85 H4A 3.1707 no . 1_556
C85 H31 3.4952 no . .
C85 H32 2.8132 no . .
C86 H4A 3.1719 no . 1_556
C86 H5A 2.9702 no . 1_556
C86 H31 3.3064 no . .
C86 H32 2.6139 no . .
C87 H2C 3.4553 no . 3_566
C87 H4A 3.5731 no . 1_556
C87 H5A 2.9225 no . 1_556
C87 H32 2.6585 no . .
C87 H33 3.3759 no . .
C88 H2C 2.6722 no . 3_566
C88 H32 2.9311 no . .
C88 H33 3.4838 no . .
C89 H2C 3.1394 no . 3_566
C89 H32 3.1347 no . .
C90 H4A 3.5540 no . 1_556
C90 H32 3.0786 no . .
C91 H2C 2.3825 no . 3_566
C91 H33 3.5352 no . .
C91 H46 3.3542 no . 3_566
H1 N1S 2.0475 no . 3_565
H1 C1S 2.5962 no . 3_565
H1 C77 3.5776 no . 3_565
H1 H77A 3.4300 no . 3_565
H1 H77B 2.8969 no . 3_565
H1A Cl3 3.3033 no . .
H1A Cl4 2.8721 no . .
H1A C78 3.5687 no . .
H1A C79 2.8962 no . .
H1A C80 3.1790 no . .
H1A H6 3.5520 no . 1_554
H1A H12A 3.5454 no . .
H1A H44 2.9004 no . .
H1A H79 2.7947 no . .
H1A H80 3.2599 no . .
H1B Pd2 3.5346 no . .
H1B Cl1 3.5028 no . 3_565
H1B Cl3 3.0847 no . .
H1B C12 2.7993 no . .
H1B C13 3.2880 no . .
H1B H6 3.0422 no . 1_554
H1B H12A 2.0643 no . .
H1B H13 3.0299 no . .
H1B H44 3.5653 no . .
H1C Pd3 2.6153 no . 1_554
H1C Cl1 3.5774 no . 3_565
H1C Cl5 3.4445 no . 1_554
H1C Cl6 2.9450 no . 1_554
H1C N6 3.3127 no . 1_554
H1C C79 3.5812 no . .
H1C H6 2.8616 no . 1_554
H1C H12A 3.5175 no . .
H1C H77A 3.1525 no . .
H1C H79 3.2500 no . .
H2 Cl2 2.2932 no . 3_565
H2 H2 3.3212 no . 3_565
H2A Cl11 2.7589 no . 3_565
H2A C77 3.3509 no . 3_565
H2A H77B 2.3671 no . 3_565
H2A H83 3.3583 no . 3_565
H2B N1S 3.1998 no . .
H2B C44 3.0711 no . .
H2B C45 2.5244 no . .
H2B C46 3.0685 no . .
H2B C82 3.3248 no . .
H2B C83 3.4801 no . .
H2B H44 3.3230 no . .
H2B H45 2.4203 no . .
H2B H46 3.2979 no . .
H2B H82 2.9520 no . .
H2B H83 3.2333 no . .
H2B H91B 3.3583 no . 3_566
H2B H91C 3.4126 no . 3_566
H2C Cl2 3.2648 no . .
H2C N6S 3.5416 no . 3_566
H2C C6S 3.2992 no . 3_566
H2C C6T 3.4553 no . 3_566
H2C C45 3.5370 no . .
H2C C46 3.5350 no . .
H2C C87 3.4553 no . 3_566
H2C C88 2.6722 no . 3_566
H2C C89 3.1394 no . 3_566
H2C C91 2.3825 no . 3_566
H2C H45 3.3989 no . .
H2C H46 3.3706 no . .
H2C H89 3.1884 no . 3_566
H2C H91A 3.3469 no . 3_566
H2C H91B 2.1136 no . 3_566
H2C H91C 2.2056 no . 3_566
H2C H6C 2.7528 no . 3_566
H2D Cl2 3.5978 no . .
H2D N1S 3.5091 no . .
H2D C1 3.2702 no . 3_565
H2D C2 3.1285 no . 3_565
H2D C3 2.9112 no . 3_565
H2D C4 2.6860 no . 3_565
H2D C5 2.8417 no . 3_565
H2D C6 3.1185 no . 3_565
H2D H3A 3.4368 no . 3_565
H2D H4A 3.0523 no . 3_565
H2D H5A 3.3327 no . 3_565
H2D H45 3.5681 no . .
H2D H83 3.3075 no . .
H2D H91C 3.5067 no . 3_566
H3 Cl4 3.0126 no . 3_665
H3 Cl7 2.3470 no . 3_665
H3 H7 3.1805 no . 3_665
H3 H30 3.5406 no . 1_554
H3A Cl11 3.1504 no . 3_565
H3A N7S 3.2417 no . 3_565
H3A C7S 2.8060 no . 3_565
H3A C7T 3.2719 no . 3_565
H3A H2D 3.4368 no . 3_565
H3A H7D 3.3773 no . 3_565
H3A H7E 3.0220 no . 3_565
H3B Cl8 3.1441 no . 3_666
H3B C23 3.5445 no . .
H3B C24 3.1384 no . .
H3B H18 3.3711 no . .
H3B H23 3.2172 no . .
H3B H24 2.3767 no . .
H3C H24 3.5689 no . .
H3C H31 3.5287 no . .
H3D C73 3.4126 no . 3_665
H3D H18 3.3955 no . .
H3D H73 2.5744 no . 3_665
H3D H74 3.4336 no . 3_665
H4 Pd2 3.2215 no . 3_665
H4 Cl3 2.3418 no . 3_665
H4 Cl4 3.4661 no . 3_665
H4A N7S 3.0686 no . 3_565
H4A C7S 3.4113 no . 3_565
H4A C85 3.1707 no . 1_554
H4A C86 3.1719 no . 1_554
H4A C87 3.5731 no . 1_554
H4A C90 3.5540 no . 1_554
H4A H2D 3.0523 no . 3_565
H4A H86 3.4269 no . 1_554
H5A Cl2 3.4353 no . 3_565
H5A C86 2.9702 no . 1_554
H5A C87 2.9225 no . 1_554
H5A H2D 3.3327 no . 3_565
H5A H86 2.8853 no . 1_554
H5A H87 2.8210 no . 1_554
H5 Cl1 2.4713 no . 3_566
H5 H40 3.1399 no . 3_566
H5 H42A 3.1280 no . 3_566
H6 Cl3 2.1473 no . 1_556
H6 C1T 3.3182 no . 1_556
H6 H1A 3.5520 no . 1_556
H6 H1B 3.0422 no . 1_556
H6 H1C 2.8616 no . 1_556
H7 Cl4 2.3155 no . .
H7 H3 3.1805 no . 3_665
H7 H21B 3.2266 no . .
H7 H27 3.3061 no . .
H7A C45 2.9281 no . .
H7A C46 3.0413 no . .
H7A H45 2.4555 no . .
H7A H46 2.6420 no . .
H7B H46 3.5025 no . .
H7C H69 3.4047 no . .
H7D Cl12 3.5443 no . .
H7D N2S 2.9310 no . .
H7D C68 3.4101 no . .
H7D C69 3.1578 no . .
H7D H3A 3.3773 no . 3_565
H7D H68 3.1984 no . .
H7D H69 2.6190 no . .
H7E Cl11 3.1947 no . .
H7E Cl12 2.8546 no . .
H7E H3A 3.0220 no . 3_565
H8 Cl6 3.4428 no . .
H8 C26 2.8247 no . .
H8 C27 2.8334 no . .
H8 H26 2.4888 no . .
H8 H27 2.5470 no . .
H9 O1W 2.0648 no . .
H9 H65 3.4308 no . 4_555
H9A N3S 2.9099 no . .
H10 Cl12 2.2453 no . 4_555
H10 N11 3.5644 no . 4_555
H10 C66 3.3527 no . 4_555
H10 H11 2.7723 no . 4_555
H10 H66 3.2064 no . 4_555
H10A N3S 3.4113 no . .
H10A N13 3.2917 no . 1_554
H11 Pd5 3.4591 no . 4_554
H11 Cl9 2.2859 no . 4_554
H11 N10 3.5110 no . 4_554
H11 H10 2.7723 no . 4_554
H12 O2W 2.1856 no . 1_554
H12A C1T 3.0325 no . .
H12A H1A 3.5454 no . .
H12A H1B 2.0643 no . .
H12A H1C 3.5175 no . .
H12A H86 3.2700 no . 1_554
H12A H87 3.4660 no . 1_554
H13 Cl1 3.5614 no . 3_565
H13 N1S 3.3228 no . .
H13 C1S 3.1930 no . .
H13 C45 3.5172 no . .
H13 H1B 3.0299 no . .
H13 H45 2.8136 no . .
H14A Cl7 3.1391 no . 3_665
H14A C30 2.8098 no . 1_554
H14A C31 3.0090 no . 1_554
H14A H30 2.6212 no . 1_554
H14A H31 2.9803 no . 1_554
H14A H86 2.9241 no . 1_554
H14B Cl7 3.1584 no . 3_665
H14B N13 2.4236 no . 1_554
H14B H31 3.4417 no . 1_554
H14B H86 2.8854 no . 1_554
H16 Cl7 3.2693 no . 3_665
H16 O3W 3.4570 no . 3_665
H16 N13 3.5229 no . 1_554
H16 H80 3.1001 no . 3_665
H16 H84A 3.5130 no . 3_665
H17 C72 3.5180 no . 3_665
H17 C73 3.1413 no . 3_665
H17 C80 3.5571 no . 3_665
H17 H73 3.0369 no . 3_665
H17 H79 3.4620 no . 3_665
H17 H80 3.0237 no . 3_665
H18 Cl6 3.1412 no . 3_666
H18 C73 3.0501 no . 3_665
H18 C74 2.7648 no . 3_665
H18 C75 3.3776 no . 3_665
H18 H3B 3.3711 no . .
H18 H3D 3.3955 no . .
H18 H73 3.0696 no . 3_665
H18 H74 2.6158 no . 3_665
H18 H79 3.0340 no . 3_665
H19 Cl3 3.4490 no . 3_665
H19 Cl6 2.9805 no . 3_666
H19 H28A 3.1103 no . 3_666
H21B C43 3.1927 no . .
H21B C44 3.1296 no . .
H21B C45 3.5952 no . .
H21B H7 3.2266 no . .
H21B H44 3.3076 no . .
H23 N3S 2.9004 no . .
H23 C3S 3.0495 no . .
H23 H3B 3.2172 no . .
H24 Cl8 3.4503 no . 3_666
H24 C3S 3.4183 no . .
H24 C3T 3.1883 no . .
H24 H3B 2.3767 no . .
H24 H3C 3.5689 no . .
H26 Cl8 3.0230 no . .
H26 N8 3.3754 no . .
H26 C25 3.4971 no . 3_666
H26 C28 3.1114 no . 3_666
H26 H8 2.4888 no . .
H26 H28A 2.8091 no . 3_666
H26 H28B 2.7163 no . 3_666
H27 Pd4 2.8014 no . .
H27 N7 3.3841 no . .
H27 N8 2.9689 no . .
H27 C43 3.3357 no . .
H27 C48 3.1562 no . .
H27 H7 3.3061 no . .
H27 H8 2.5470 no . .
H27 H28A 3.4067 no . 3_666
H27 H28B 3.3124 no . 3_666
H28A Cl3 3.3886 no . 1_556
H28A C25 3.2040 no . 3_666
H28A C26 2.7960 no . 3_666
H28A C27 3.1921 no . 3_666
H28A H19 3.1103 no . 3_666
H28A H26 2.8091 no . 3_666
H28A H27 3.4067 no . 3_666
H28A H28A 3.4215 no . 3_666
H28B Cl3 3.4564 no . 1_556
H28B Cl8 2.8120 no . 3_666
H28B C26 3.1440 no . 3_666
H28B C27 3.4868 no . 3_666
H28B H26 2.7163 no . 3_666
H28B H27 3.3124 no . 3_666
H30 Cl3 3.2308 no . 1_556
H30 Cl7 2.8133 no . 3_666
H30 Cl8 3.1971 no . 3_666
H30 C14 3.5254 no . 1_556
H30 H3 3.5406 no . 1_556
H30 H14A 2.6212 no . 1_556
H31 Cl7 3.4892 no . 3_666
H31 S1 3.5593 no . .
H31 O2 3.0354 no . .
H31 C85 3.4952 no . .
H31 C86 3.3064 no . .
H31 H3C 3.5287 no . .
H31 H14A 2.9803 no . 1_556
H31 H14B 3.4417 no . 1_556
H31 H86 3.1184 no . .
H32 O2 3.5634 no . .
H32 C85 2.8132 no . .
H32 C86 2.6139 no . .
H32 C87 2.6585 no . .
H32 C88 2.9311 no . .
H32 C89 3.1347 no . .
H32 C90 3.0786 no . .
H32 H86 3.0725 no . .
H32 H87 3.1201 no . .
H32 H6A 3.2183 no . .
H33 Cl1 3.3741 no . 3_566
H33 C6T 2.9997 no . .
H33 C87 3.3759 no . .
H33 C88 3.4838 no . .
H33 C91 3.5352 no . .
H33 H87 3.2448 no . .
H33 H91A 2.8360 no . .
H33 H6A 2.3432 no . .
H33 H6B 3.0146 no . .
H33 H6C 3.2043 no . .
H35B C46 3.3075 no . .
H35B C47 2.8749 no . .
H35B H46 3.1598 no . .
H35B H47 2.3461 no . .
H37 N3S 2.7062 no . .
H37 C3S 3.4983 no . .
H40 C6T 3.4864 no . 3_566
H40 C40 3.3663 no . 3_566
H40 C41 3.0937 no . 3_566
H40 H5 3.1399 no . 3_566
H40 H40 3.3048 no . 3_566
H40 H41 2.7788 no . 3_566
H40 H91A 3.5840 no . 3_566
H40 H6B 2.5641 no . 3_566
H41 C6S 3.4649 no . 3_566
H41 C6T 3.2978 no . 3_566
H41 C40 3.2130 no . 3_566
H41 H40 2.7788 no . 3_566
H41 H42A 3.4094 no . 3_566
H41 H46 3.1540 no . .
H41 H47 3.4561 no . .
H41 H91A 3.5680 no . 3_566
H41 H6B 2.4612 no . 3_566
H42A Cl5 2.7546 no . 3_566
H42A H5 3.1280 no . 3_566
H42A H41 3.4094 no . 3_566
H42B H77B 3.2606 no . 3_565
H44 Cl4 3.1567 no . .
H44 N1S 2.9925 no . .
H44 C1S 2.8564 no . .
H44 C1T 3.2941 no . .
H44 H1A 2.9004 no . .
H44 H1B 3.5653 no . .
H44 H2B 3.3230 no . .
H44 H21B 3.3076 no . .
H45 Cl2 3.3589 no . .
H45 N1S 2.8426 no . .
H45 C1S 3.2904 no . .
H45 C2T 3.2548 no . .
H45 C7 3.3599 no . .
H45 C13 3.3713 no . .
H45 H2B 2.4203 no . .
H45 H2C 3.3989 no . .
H45 H2D 3.5681 no . .
H45 H7A 2.4555 no . .
H45 H13 2.8136 no . .
H46 Cl2 3.4910 no . .
H46 N6S 3.4965 no . 3_566
H46 C6S 3.1344 no . 3_566
H46 C6T 3.4845 no . 3_566
H46 C7 3.4967 no . .
H46 C41 3.4097 no . .
H46 C91 3.3542 no . 3_566
H46 H2B 3.2979 no . .
H46 H2C 3.3706 no . .
H46 H7A 2.6420 no . .
H46 H7B 3.5025 no . .
H46 H35B 3.1598 no . .
H46 H41 3.1540 no . .
H46 H91B 3.0900 no . 3_566
H46 H91C 2.8483 no . 3_566
H46 H6B 3.3535 no . 3_566
H46 H6C 3.3403 no . 3_566
H47 Cl5 2.7668 no . .
H47 N6S 3.0560 no . 3_566
H47 C6S 3.2973 no . 3_566
H47 C35 3.3354 no . .
H47 H35B 2.3461 no . .
H47 H41 3.4561 no . .
H49A Cl6 3.2760 no . .
H49A C74 2.8068 no . 1_556
H49A C75 2.6332 no . 1_556
H49A H74 2.3696 no . 1_556
H49A H75 2.0401 no . 1_556
H49B Cl5 2.9414 no . .
H49B O2W 3.0782 no . .
H49B N6S 3.4134 no . 3_566
H49B C75 3.4813 no . 1_556
H49B H75 2.7269 no . 1_556
H51 C74 3.1393 no . 1_556
H51 H74 2.6149 no . 1_556
H52 O1W 3.1035 no . .
H54 N2S 3.1937 no . .
H55 O2W 3.2806 no . .
H55 N6S 3.1812 no . 3_566
H56A O3W 3.4411 no . .
H58 Cl9 3.5783 no . 4_555
H58 O1W 3.1326 no . .
H58 H65 3.5550 no . 4_555
H59 O2W 3.2017 no . .
H59 H63B 3.1300 no . 4_555
H60 H63B 3.5051 no . 4_555
H61 Cl12 3.0920 no . 4_555
H63A Cl12 3.5882 no . 4_555
H63B Cl12 3.3662 no . 4_555
H63B C59 3.1420 no . 4_554
H63B C60 3.3504 no . 4_554
H63B H59 3.1300 no . 4_554
H63B H60 3.5051 no . 4_554
H65 O1W 3.5146 no . 4_554
H65 C57 3.2265 no . 4_554
H65 C58 3.2699 no . 4_554
H65 H9 3.4308 no . 4_554
H65 H58 3.5550 no . 4_554
H66 Pd5 3.2010 no . 4_554
H66 H10 3.2064 no . 4_554
H68 N2S 2.9365 no . .
H68 H7D 3.1984 no . .
H69 N2S 3.1052 no . .
H69 C7T 3.4228 no . .
H69 H7C 3.4047 no . .
H69 H7D 2.6190 no . .
H70B O3W 3.4837 no . .
H72 Cl9 2.9775 no . 4_554
H73 C3T 3.5074 no . 3_665
H73 H3D 2.5744 no . 3_665
H73 H17 3.0369 no . 3_665
H73 H18 3.0696 no . 3_665
H74 Cl6 3.4707 no . 1_554
H74 Cl8 3.1088 no . 1_554
H74 C18 3.5575 no . 3_665
H74 C49 3.3064 no . 1_554
H74 C51 3.3179 no . 1_554
H74 H3D 3.4336 no . 3_665
H74 H18 2.6158 no . 3_665
H74 H49A 2.3696 no . 1_554
H74 H51 2.6149 no . 1_554
H75 Cl5 3.4655 no . 1_554
H75 Cl6 2.9122 no . 1_554
H75 C49 2.7811 no . 1_554
H75 C50 3.5727 no . 1_554
H75 H49A 2.0401 no . 1_554
H75 H49B 2.7269 no . 1_554
H77A Cl5 3.0271 no . 1_554
H77A N1S 3.5370 no . .
H77A C1S 3.3085 no . .
H77A C1T 3.5769 no . .
H77A H1 3.4300 no . 3_565
H77A H1C 3.1525 no . .
H77B N1 3.5915 no . 3_565
H77B N1S 3.2227 no . .
H77B C1S 3.5212 no . .
H77B C2 3.1315 no . 3_565
H77B H1 2.8969 no . 3_565
H77B H2A 2.3671 no . 3_565
H77B H42B 3.2606 no . 3_565
H79 Cl6 3.2936 no . 1_554
H79 C1T 3.3567 no . .
H79 C17 3.4281 no . 3_665
H79 C18 3.1876 no . 3_665
H79 H1A 2.7947 no . .
H79 H1C 3.2500 no . .
H79 H17 3.4620 no . 3_665
H79 H18 3.0340 no . 3_665
H80 Cl4 3.0868 no . .
H80 C15 3.3856 no . 3_665
H80 C16 2.8623 no . 3_665
H80 C17 2.8137 no . 3_665
H80 C18 3.3029 no . 3_665
H80 H1A 3.2599 no . .
H80 H16 3.1001 no . 3_665
H80 H17 3.0237 no . 3_665
H82 N2S 2.8798 no . .
H82 C2S 2.8188 no . .
H82 C2T 3.3917 no . .
H82 H2B 2.9520 no . .
H83 N1S 3.4298 no . .
H83 N2S 3.1990 no . .
H83 C2S 3.1048 no . .
H83 C2T 3.4162 no . .
H83 H2A 3.3583 no . 3_565
H83 H2B 3.2333 no . .
H83 H2D 3.3075 no . .
H84A O3W 3.1476 no . .
H84A H16 3.5130 no . 3_665
H86 C10 3.3240 no . 1_556
H86 C11 2.8200 no . 1_556
H86 C12 3.0718 no . 1_556
H86 C14 3.0574 no . 1_556
H86 C31 3.2251 no . .
H86 C32 3.1949 no . .
H86 H4A 3.4269 no . 1_556
H86 H5A 2.8853 no . 1_556
H86 H12A 3.2700 no . 1_556
H86 H14A 2.9241 no . 1_556
H86 H14B 2.8854 no . 1_556
H86 H31 3.1184 no . .
H86 H32 3.0725 no . .
H87 Cl1 2.9906 no . 3_566
H87 Cl2 3.0845 no . 3_566
H87 C12 3.5251 no . 1_556
H87 C32 3.1901 no . .
H87 C33 3.2514 no . .
H87 H5A 2.8210 no . 1_556
H87 H12A 3.4660 no . 1_556
H87 H32 3.1201 no . .
H87 H33 3.2448 no . .
H89 C2S 3.5070 no . 3_566
H89 H2C 3.1884 no . 3_566
H90 N7S 3.5508 no . 3_566
H91A H2C 3.3469 no . 3_566
H91A H33 2.8360 no . .
H91A H40 3.5840 no . 3_566
H91A H41 3.5680 no . 3_566
H91B C2S 3.4931 no . 3_566
H91B C2T 3.0116 no . 3_566
H91B C46 3.5438 no . 3_566
H91B H2B 3.3583 no . 3_566
H91B H2C 2.1136 no . 3_566
H91B H46 3.0900 no . 3_566
H91C Cl2 2.4172 no . 3_566
H91C C2T 3.1320 no . 3_566
H91C C46 3.5556 no . 3_566
H91C H2B 3.4126 no . 3_566
H91C H2C 2.2056 no . 3_566
H91C H2D 3.5067 no . 3_566
H91C H46 2.8483 no . 3_566
H6A C32 3.5796 no . .
H6A C33 3.1421 no . .
H6A C38 3.5692 no . .
H6A H32 3.2183 no . .
H6A H33 2.3432 no . .
H6B C40 3.4932 no . .
H6B C40 3.1113 no . 3_566
H6B C41 3.0670 no . 3_566
H6B H33 3.0146 no . .
H6B H40 2.5641 no . 3_566
H6B H41 2.4612 no . 3_566
H6B H46 3.3535 no . 3_566
H6C Cl2 3.1614 no . 3_566
H6C H2C 2.7528 no . 3_566
H6C H33 3.2043 no . .
H6C H46 3.3403 no . 3_566
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_565 2.908(13) 1.000 2.048 142.8 no
N2 H2 Cl2 . . 3_565 3.210(10) 1.000 2.293 151.8 no
N3 H3 Cl7 . . 3_665 3.217(8) 1.000 2.347 144.9 no
N5 H5 Cl1 . . 3_566 3.267(9) 1.000 2.471 136.1 no
N6 H6 Cl3 . . 1_556 3.108(9) 1.000 2.147 160.4 no
N7 H7 Cl4 . . . 3.289(9) 1.000 2.315 164.2 no
N9 H9 O1W . . . 3.06(3) 1.000 2.065 174.6 no
N10 H10 Cl12 . . 4_555 3.178(13) 1.000 2.245 154.8 no
N11 H11 Cl9 . . 4_554 3.158(12) 1.000 2.286 145.0 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 -167.4(4) no . . . .
Cl1 Pd1 N1 C42 61.9(5) no . . . .
Cl2 Pd1 N2 C6 165.7(4) no . . . .
Cl2 Pd1 N2 C7 -71.4(5) no . . . .
N1 Pd1 N2 C6 -14.8(5) no . . . .
N1 Pd1 N2 C7 108.2(5) no . . . .
N2 Pd1 N1 C1 10.9(5) no . . . .
N2 Pd1 N1 C42 -119.8(5) no . . . .
Cl3 Pd2 N3 C14 71.9(5) no . . . .
Cl3 Pd2 N3 C15 -156.8(3) no . . . .
Cl4 Pd2 N4 C20 163.9(4) no . . . .
Cl4 Pd2 N4 C21 -67.4(4) no . . . .
N3 Pd2 N4 C20 -19.6(4) no . . . .
N3 Pd2 N4 C21 109.1(5) no . . . .
N4 Pd2 N3 C14 -115.8(5) no . . . .
N4 Pd2 N3 C15 15.6(4) no . . . .
Cl5 Pd3 N5 C34 160.3(4) no . . . .
Cl5 Pd3 N5 C35 -75.1(4) no . . . .
Cl6 Pd3 N6 C28 59.3(5) no . . . .
Cl6 Pd3 N6 C29 -170.1(4) no . . . .
N5 Pd3 N6 C28 -117.6(6) no . . . .
N5 Pd3 N6 C29 13.0(5) no . . . .
N6 Pd3 N5 C34 -16.3(5) no . . . .
N6 Pd3 N5 C35 108.3(5) no . . . .
Cl7 Pd4 N7 C43 -165.8(4) no . . . .
Cl7 Pd4 N7 C84 69.2(4) no . . . .
Cl8 Pd4 N8 C48 162.4(5) no . . . .
Cl8 Pd4 N8 C49 -66.9(5) no . . . .
N7 Pd4 N8 C48 -15.4(5) no . . . .
N7 Pd4 N8 C49 115.3(5) no . . . .
N8 Pd4 N7 C43 17.0(5) no . . . .
N8 Pd4 N7 C84 -108.1(5) no . . . .
Cl9 Pd5 N10 C62 166.4(7) no . . . .
Cl9 Pd5 N10 C63 -69.6(7) no . . . .
Cl10 Pd5 N9 C56 75.8(8) no . . . .
Cl10 Pd5 N9 C57 -158.7(8) no . . . .
N9 Pd5 N10 C62 -13.7(8) no . . . .
N9 Pd5 N10 C63 110.3(9) no . . . .
N10 Pd5 N9 C56 -105.3(9) no . . . .
N10 Pd5 N9 C57 20.3(9) no . . . .
Cl11 Pd6 N12 C76 -160.3(5) no . . . .
Cl11 Pd6 N12 C77 72.5(6) no . . . .
Cl12 Pd6 N11 C70 -79.3(6) no . . . .
Cl12 Pd6 N11 C71 152.4(5) no . . . .
N11 Pd6 N12 C76 19.9(5) no . . . .
N11 Pd6 N12 C77 -107.2(6) no . . . .
N12 Pd6 N11 C70 107.4(6) no . . . .
N12 Pd6 N11 C71 -20.9(5) no . . . .
O1 S1 C85 C86 -136(2) no . . . .
O1 S1 C85 C90 45(3) no . . . .
O2 S1 C85 C86 109(3) no . . . .
O2 S1 C85 C90 -70(3) no . . . .
N13 S1 C85 C86 -13(3) no . . . .
N13 S1 C85 C90 168(2) no . . . .
Pd1 N1 C1 C2 169.1(8) no . . . .
Pd1 N1 C1 C6 -3.9(12) no . . . .
Pd1 N1 C42 C39 48.7(9) no . . . .
C1 N1 C42 C39 -78.3(10) no . . . .
C42 N1 C1 C2 -59.1(13) no . . . .
C42 N1 C1 C6 127.9(10) no . . . .
Pd1 N2 C6 C1 18.4(10) no . . . .
Pd1 N2 C6 C5 -168.0(6) no . . . .
Pd1 N2 C7 C8 176.5(5) no . . . .
C6 N2 C7 C8 -67.0(11) no . . . .
C7 N2 C6 C1 -101.2(10) no . . . .
C7 N2 C6 C5 72.3(11) no . . . .
Pd2 N3 C14 C11 53.9(9) no . . . .
Pd2 N3 C15 C16 167.6(6) no . . . .
Pd2 N3 C15 C20 -8.9(8) no . . . .
C14 N3 C15 C16 -60.7(10) no . . . .
C14 N3 C15 C20 122.8(8) no . . . .
C15 N3 C14 C11 -73.1(10) no . . . .
Pd2 N4 C20 C15 21.2(9) no . . . .
Pd2 N4 C20 C19 -159.1(5) no . . . .
Pd2 N4 C21 C22 169.5(6) no . . . .
C20 N4 C21 C22 -67.2(10) no . . . .
C21 N4 C20 C15 -104.6(9) no . . . .
C21 N4 C20 C19 75.0(9) no . . . .
Pd3 N5 C34 C29 18.0(8) no . . . .
Pd3 N5 C34 C33 -166.3(5) no . . . .
Pd3 N5 C35 C36 158.9(6) no . . . .
C34 N5 C35 C36 -80.7(9) no . . . .
C35 N5 C34 C29 -103.7(8) no . . . .
C35 N5 C34 C33 72.0(9) no . . . .
Pd3 N6 C28 C25 52.3(10) no . . . .
Pd3 N6 C29 C30 167.2(6) no . . . .
Pd3 N6 C29 C34 -6.3(10) no . . . .
C28 N6 C29 C30 -59.6(11) no . . . .
C28 N6 C29 C34 126.8(9) no . . . .
C29 N6 C28 C25 -75.9(10) no . . . .
Pd4 N7 C43 C44 161.5(7) no . . . .
Pd4 N7 C43 C48 -15.9(10) no . . . .
Pd4 N7 C84 C81 -175.1(5) no . . . .
C43 N7 C84 C81 62.4(10) no . . . .
C84 N7 C43 C44 -74.3(11) no . . . .
C84 N7 C43 C48 108.2(9) no . . . .
Pd4 N8 C48 C43 11.1(11) no . . . .
Pd4 N8 C48 C47 -166.7(7) no . . . .
Pd4 N8 C49 C50 -50.0(11) no . . . .
C48 N8 C49 C50 77.8(12) no . . . .
C49 N8 C48 C43 -120.2(10) no . . . .
C49 N8 C48 C47 62.0(13) no . . . .
Pd5 N9 C56 C53 179.9(9) no . . . .
Pd5 N9 C57 C58 158.9(10) no . . . .
Pd5 N9 C57 C62 -24.3(16) no . . . .
C56 N9 C57 C58 -79.0(18) no . . . .
C56 N9 C57 C62 97.8(16) no . . . .
C57 N9 C56 C53 60.1(19) no . . . .
Pd5 N10 C62 C57 3.5(14) no . . . .
Pd5 N10 C62 C61 -161.0(12) no . . . .
Pd5 N10 C63 C64 -36.9(14) no . . . .
C62 N10 C63 C64 88.5(14) no . . . .
C63 N10 C62 C57 -129.4(13) no . . . .
C63 N10 C62 C61 66.1(18) no . . . .
Pd6 N11 C70 C67 64.8(10) no . . . .
Pd6 N11 C71 C72 -164.7(5) no . . . .
Pd6 N11 C71 C76 19.1(9) no . . . .
C70 N11 C71 C72 64.7(11) no . . . .
C70 N11 C71 C76 -111.5(10) no . . . .
C71 N11 C70 C67 -172.3(8) no . . . .
Pd6 N12 C76 C71 -15.5(11) no . . . .
Pd6 N12 C76 C75 162.7(8) no . . . .
Pd6 N12 C77 C78 67.3(10) no . . . .
C76 N12 C77 C78 -57.1(11) no . . . .
C77 N12 C76 C71 115.8(10) no . . . .
C77 N12 C76 C75 -66.0(12) no . . . .
N1 C1 C2 C3 -176.7(10) no . . . .
N1 C1 C6 N2 -10.5(16) no . . . .
N1 C1 C6 C5 176.2(8) no . . . .
C2 C1 C6 N2 176.4(10) no . . . .
C2 C1 C6 C5 3.1(17) no . . . .
C6 C1 C2 C3 -3.9(19) no . . . .
C1 C2 C3 C4 4(2) no . . . .
C2 C3 C4 C5 -5(2) no . . . .
C3 C4 C5 C6 4(2) no . . . .
C4 C5 C6 N2 -176.9(11) no . . . .
C4 C5 C6 C1 -3.2(16) no . . . .
N2 C7 C8 C9 104.1(10) no . . . .
N2 C7 C8 C13 -74.5(11) no . . . .
C7 C8 C9 C10 -177.0(8) no . . . .
C7 C8 C13 C12 177.3(8) no . . . .
C9 C8 C13 C12 -1.3(15) no . . . .
C13 C8 C9 C10 1.6(15) no . . . .
C8 C9 C10 C11 -1.9(15) no . . . .
C9 C10 C11 C12 1.9(15) no . . . .
C9 C10 C11 C14 -177.8(8) no . . . .
C10 C11 C12 C13 -1.5(14) no . . . .
C10 C11 C14 N3 81.8(11) no . . . .
C12 C11 C14 N3 -97.9(10) no . . . .
C14 C11 C12 C13 178.3(8) no . . . .
C11 C12 C13 C8 1.2(15) no . . . .
N3 C15 C16 C17 -174.0(7) no . . . .
N3 C15 C20 N4 -8.6(12) no . . . .
N3 C15 C20 C19 171.8(6) no . . . .
C16 C15 C20 N4 175.0(8) no . . . .
C16 C15 C20 C19 -4.6(13) no . . . .
C20 C15 C16 C17 2.2(14) no . . . .
C15 C16 C17 C18 0.4(15) no . . . .
C16 C17 C18 C19 -0.4(17) no . . . .
C17 C18 C19 C20 -1.9(15) no . . . .
C18 C19 C20 N4 -175.3(8) no . . . .
C18 C19 C20 C15 4.3(12) no . . . .
N4 C21 C22 C23 89.1(10) no . . . .
N4 C21 C22 C27 -84.4(11) no . . . .
C21 C22 C23 C24 -173.2(8) no . . . .
C21 C22 C27 C26 176.9(8) no . . . .
C23 C22 C27 C26 3.0(13) no . . . .
C27 C22 C23 C24 0.5(13) no . . . .
C22 C23 C24 C25 -3.7(14) no . . . .
C23 C24 C25 C26 3.3(13) no . . . .
C23 C24 C25 C28 -177.7(8) no . . . .
C24 C25 C26 C27 0.2(14) no . . . .
C24 C25 C28 N6 79.1(12) no . . . .
C26 C25 C28 N6 -102.0(10) no . . . .
C28 C25 C26 C27 -178.8(8) no . . . .
C25 C26 C27 C22 -3.4(15) no . . . .
N6 C29 C30 C31 -176.1(8) no . . . .
N6 C29 C34 N5 -8.0(12) no . . . .
N6 C29 C34 C33 176.7(7) no . . . .
C30 C29 C34 N5 178.3(8) no . . . .
C30 C29 C34 C33 3.0(15) no . . . .
C34 C29 C30 C31 -2.5(15) no . . . .
C29 C30 C31 C32 1.3(16) no . . . .
C30 C31 C32 C33 -0.5(19) no . . . .
C31 C32 C33 C34 0.8(18) no . . . .
C32 C33 C34 N5 -177.4(9) no . . . .
C32 C33 C34 C29 -2.1(16) no . . . .
N5 C35 C36 C37 100.6(10) no . . . .
N5 C35 C36 C41 -80.5(12) no . . . .
C35 C36 C37 C38 -178.9(9) no . . . .
C35 C36 C41 C40 -178.8(9) no . . . .
C37 C36 C41 C40 0.1(15) no . . . .
C41 C36 C37 C38 2.2(15) no . . . .
C36 C37 C38 C39 -2.8(16) no . . . .
C37 C38 C39 C40 1.0(17) no . . . .
C37 C38 C39 C42 -175.4(9) no . . . .
C38 C39 C40 C41 1.4(17) no . . . .
C38 C39 C42 N1 87.6(12) no . . . .
C40 C39 C42 N1 -88.8(12) no . . . .
C42 C39 C40 C41 177.8(9) no . . . .
C39 C40 C41 C36 -2.0(16) no . . . .
N7 C43 C44 C45 179.0(8) no . . . .
N7 C43 C48 N8 3.3(14) no . . . .
N7 C43 C48 C47 -178.8(8) no . . . .
C44 C43 C48 N8 -174.3(9) no . . . .
C44 C43 C48 C47 3.6(15) no . . . .
C48 C43 C44 C45 -3.6(16) no . . . .
C43 C44 C45 C46 1.6(15) no . . . .
C44 C45 C46 C47 0.3(17) no . . . .
C45 C46 C47 C48 -0(2) no . . . .
C46 C47 C48 N8 175.9(11) no . . . .
C46 C47 C48 C43 -1.9(18) no . . . .
N8 C49 C50 C51 89.0(13) no . . . .
N8 C49 C50 C55 -92.4(14) no . . . .
C49 C50 C51 C52 -178.7(11) no . . . .
C49 C50 C55 C54 -177.9(11) no . . . .
C51 C50 C55 C54 1(2) no . . . .
C55 C50 C51 C52 3(2) no . . . .
C50 C51 C52 C53 -4(2) no . . . .
C51 C52 C53 C54 2(2) no . . . .
C51 C52 C53 C56 -174.3(13) no . . . .
C52 C53 C54 C55 1(2) no . . . .
C52 C53 C56 N9 84.6(18) no . . . .
C54 C53 C56 N9 -92.1(18) no . . . .
C56 C53 C54 C55 177.5(13) no . . . .
C53 C54 C55 C50 -3(2) no . . . .
N9 C57 C58 C59 178.0(13) no . . . .
N9 C57 C62 N10 14.6(19) no . . . .
N9 C57 C62 C61 -179.0(12) no . . . .
C58 C57 C62 N10 -168.8(13) no . . . .
C58 C57 C62 C61 -2(2) no . . . .
C62 C57 C58 C59 1(2) no . . . .
C57 C58 C59 C60 -2(2) no . . . .
C58 C59 C60 C61 3(2) no . . . .
C59 C60 C61 C62 -5(3) no . . . .
C60 C61 C62 N10 168.4(14) no . . . .
C60 C61 C62 C57 4(2) no . . . .
N10 C63 C64 C65 87.7(19) no . . . .
N10 C63 C64 C69 -105.1(17) no . . . .
C63 C64 C65 C66 177.9(15) no . . . .
C63 C64 C69 C68 178.8(15) no . . . .
C65 C64 C69 C68 -13(3) no . . . .
C69 C64 C65 C66 9(3) no . . . .
C64 C65 C66 C67 -2(3) no . . . .
C65 C66 C67 C68 -3(2) no . . . .
C65 C66 C67 C70 175.4(14) no . . . .
C66 C67 C68 C69 -0(2) no . . . .
C66 C67 C70 N11 80.1(16) no . . . .
C68 C67 C70 N11 -101.2(14) no . . . .
C70 C67 C68 C69 -178.8(11) no . . . .
C67 C68 C69 C64 8(3) no . . . .
N11 C71 C72 C73 -176.8(9) no . . . .
N11 C71 C76 N12 -3.1(15) no . . . .
N11 C71 C76 C75 178.6(8) no . . . .
C72 C71 C76 N12 -179.4(9) no . . . .
C72 C71 C76 C75 2.3(15) no . . . .
C76 C71 C72 C73 -0.5(16) no . . . .
C71 C72 C73 C74 -3.7(19) no . . . .
C72 C73 C74 C75 6(2) no . . . .
C73 C74 C75 C76 -4(2) no . . . .
C74 C75 C76 N12 -178.3(12) no . . . .
C74 C75 C76 C71 -0.2(19) no . . . .
N12 C77 C78 C79 89.6(11) no . . . .
N12 C77 C78 C83 -94.7(11) no . . . .
C77 C78 C79 C80 178.5(8) no . . . .
C77 C78 C83 C82 -178.9(8) no . . . .
C79 C78 C83 C82 -3.1(14) no . . . .
C83 C78 C79 C80 2.8(14) no . . . .
C78 C79 C80 C81 0.1(15) no . . . .
C79 C80 C81 C82 -2.5(15) no . . . .
C79 C80 C81 C84 -178.9(9) no . . . .
C80 C81 C82 C83 2.1(14) no . . . .
C80 C81 C84 N7 74.4(12) no . . . .
C82 C81 C84 N7 -101.7(11) no . . . .
C84 C81 C82 C83 178.4(8) no . . . .
C81 C82 C83 C78 0.7(15) no . . . .
S1 C85 C86 C87 -178(2) no . . . .
S1 C85 C90 C89 178(2) no . . . .
C86 C85 C90 C89 -1(5) no . . . .
C90 C85 C86 C87 2(5) no . . . .
C85 C86 C87 C88 -1(5) no . . . .
C86 C87 C88 C89 1(5) no . . . .
C86 C87 C88 C91 180(3) no . . . .
C87 C88 C89 C90 -0(5) no . . . .
C91 C88 C89 C90 -179(3) no . . . .
C88 C89 C90 C85 0(5) 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 0.775 0.250 -0.001 2127 352 ' '
2 0.226 0.750 -0.014 2127 356 ' '
