#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:46:25 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704040.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_7704040
loop_
_publ_author_name
'Sarada, Ganguri'
'Kim, Ahreum'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Diverse anion exchange of pliable
 [X₂@Pd₃L₄]⁴⁺ double cages: a
 molecular ruler for recognition of polyatomic anions.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6183
_journal_page_last               6190
_journal_paper_doi               10.1039/d0dt01027h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C106 H112 N18 O36 Pd3 S'
_chemical_formula_weight         2565.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-06 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.117(5)
_cell_length_b                   16.548(3)
_cell_length_c                   37.143(7)
_cell_measurement_reflns_used    212280
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.458
_cell_volume                     14508(5)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury 3.10'
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            83811
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.261
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       rod
_exptl_crystal_F_000             5264
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.423
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1497
_refine_ls_number_reflns         22103
_refine_ls_number_restraints     2362
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2715
_refine_ls_wR_factor_ref         0.3063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12102
_reflns_number_total             22103
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01027h2.cif
_cod_data_source_block           NO3_6
_cod_depositor_comments
'Adding full bibliography for 7704033--7704041.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7704040
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.36585(3) 0.56908(5) 0.08105(2) 0.0793(3) Uani 1 1 d . . . . .
Pd2 Pd 0.250000 0.40679(6) 0.250000 0.0615(3) Uani 1 2 d S T P . .
Pd3 Pd 0.60357(3) 0.66192(5) 0.41178(2) 0.0637(2) Uani 1 1 d . . . . .
Pd4 Pd 0.750000 0.81019(6) 0.250000 0.0535(3) Uani 1 2 d S T P . .
S1 S 0.46300(17) 0.8035(4) 0.00840(14) 0.1557(17) Uani 1 1 d . U . . .
O1 O 0.2382(3) 0.7686(5) 0.1818(2) 0.096(2) Uani 1 1 d . U . . .
O2 O 0.2049(3) 0.6541(5) 0.1525(2) 0.098(2) Uani 1 1 d . U . . .
O1A O 0.6804(3) 0.7031(5) 0.3573(2) 0.108(3) Uani 1 1 d . U . A -1
N1C N 0.7092(5) 0.5864(9) 0.1483(4) 0.115(3) Uani 1 1 d . U . B -2
O2C O 0.6979(4) 0.6381(6) 0.1695(3) 0.121(3) Uani 1 1 d . U . B -2
O1C O 0.7237(5) 0.6055(9) 0.1215(4) 0.188(5) Uani 1 1 d . U . B -2
O3C O 0.6948(4) 0.5152(7) 0.1560(3) 0.138(3) Uani 1 1 d . U . B -2
O1D O 0.5788(3) 0.8283(5) 0.3152(2) 0.100(2) Uani 1 1 d . U . . .
O1E O 0.1857(5) 0.2933(8) 0.1509(3) 0.162(4) Uani 1 1 d . U . . .
O1F O 0.3779(8) 0.5590(9) 0.1819(4) 0.211(6) Uani 1 1 d . U . . .
O3 O 0.2923(4) 0.1623(6) 0.1653(3) 0.126(3) Uani 1 1 d . U . . .
O2D O 0.5940(4) 0.8941(5) 0.2696(3) 0.112(3) Uani 1 1 d . U . . .
O2E O 0.2544(4) 0.4135(7) 0.1663(2) 0.125(3) Uani 1 1 d . U . . .
O2F O 0.3457(5) 0.6669(8) 0.1933(4) 0.154(4) Uani 1 1 d . U . . .
O4 O 0.2967(5) 0.0419(6) 0.1942(3) 0.149(4) Uani 1 1 d . U . . .
O3D O 0.6547(3) 0.8086(5) 0.2951(2) 0.092(2) Uani 1 1 d . U . . .
O3F O 0.3666(4) 0.5824(7) 0.2360(4) 0.156(4) Uani 1 1 d . U . . .
O5 O 0.0816(2) 0.4381(4) 0.13496(16) 0.0753(16) Uani 1 1 d . U . . .
O6 O -0.0045(2) 0.4458(5) 0.14847(17) 0.0836(19) Uani 1 1 d . U . . .
O7 O -0.0037(2) 0.4287(4) 0.28514(17) 0.0759(16) Uani 1 1 d . U . . .
O8 O 0.0709(3) 0.3696(6) 0.3193(2) 0.101(2) Uani 1 1 d . U . . .
O9 O 0.5287(2) 0.7619(4) 0.20440(17) 0.0755(16) Uani 1 1 d . U . . .
O10 O 0.4980(2) 0.7906(5) 0.14391(18) 0.0831(19) Uani 1 1 d . U . . .
O11 O 0.7363(3) 0.8660(6) 0.1029(2) 0.119(3) Uani 1 1 d . U . . .
O12 O 0.6533(3) 0.8190(4) 0.07360(17) 0.0780(17) Uani 1 1 d . U . . .
O13 O 0.6273(3) 0.5630(4) 0.2894(2) 0.086(2) Uani 1 1 d . U . . .
O14 O 0.6710(2) 0.4461(4) 0.28372(17) 0.0684(15) Uani 1 1 d . U . . .
O15 O 0.6618(4) 1.0529(4) 0.3147(2) 0.102(2) Uani 1 1 d . U . . .
N15 N 0.3883(5) 0.5777(9) -0.0352(3) 0.153(4) Uani 1 1 d D U . . .
O16 O 0.6745(5) 1.1725(5) 0.2907(3) 0.128(3) Uani 1 1 d . U . . .
O19 O 0.4998(4) 0.7316(8) 0.0057(3) 0.166(4) Uani 1 1 d . U . . .
O22 O 0.2274(5) 0.3454(7) 0.1098(3) 0.151(4) Uani 1 1 d . U . . .
N1 N 0.3505(3) 0.6895(6) 0.0815(3) 0.091(2) Uani 1 1 d . U . . .
N2 N 0.250000 0.5252(7) 0.250000 0.066(2) Uani 1 2 d S TU P . .
N1D N 0.6096(4) 0.8422(6) 0.2939(3) 0.085(2) Uani 1 1 d . U . . .
N1F N 0.3609(6) 0.5958(11) 0.1979(6) 0.151(4) Uani 1 1 d . U . . .
N3 N 0.3838(4) 0.4501(6) 0.0805(2) 0.082(2) Uani 1 1 d . U . . .
N4 N 0.250000 0.2858(7) 0.250000 0.064(2) Uani 1 2 d S TU P . .
N5 N 0.2832(3) 0.5495(5) 0.0584(2) 0.082(2) Uani 1 1 d . U . . .
N6 N 0.1636(3) 0.4091(4) 0.2390(2) 0.0643(17) Uani 1 1 d . U . . .
N7 N 0.4482(3) 0.5925(5) 0.0998(2) 0.076(2) Uani 1 1 d . U . . .
N8 N 0.5350(3) 0.6559(5) 0.3692(2) 0.0703(18) Uani 1 1 d . U . . .
N9 N 0.6919(3) 0.8103(4) 0.20176(18) 0.0552(16) Uani 1 1 d . U . . .
N10 N 0.8306(3) 0.6676(5) 0.0444(2) 0.0693(18) Uani 1 1 d . U . . .
N11 N 0.6144(3) 0.5416(5) 0.40869(17) 0.0620(17) Uani 1 1 d . U . . .
N12 N 0.750000 0.6880(6) 0.250000 0.055(2) Uani 1 2 d S TU P . .
N13 N 0.5921(3) 0.7819(5) 0.4171(2) 0.0766(19) Uani 1 1 d . U . . .
N14 N 0.750000 0.9321(6) 0.250000 0.059(2) Uani 1 2 d S TU P . .
N17 N 0.2248(7) 0.3563(11) 0.1423(5) 0.155(4) Uani 1 1 d . U . . .
C1 C 0.3452(5) 0.7305(9) 0.0483(4) 0.106(3) Uani 1 1 d . U . . .
H1 H 0.346889 0.703717 0.025890 0.127 Uiso 1 1 calc R U . . .
C2 C 0.3370(6) 0.8159(9) 0.0501(4) 0.115(3) Uani 1 1 d . U . . .
H2 H 0.334687 0.846826 0.028296 0.138 Uiso 1 1 calc R U . . .
C3 C 0.3325(5) 0.8550(9) 0.0817(4) 0.110(3) Uani 1 1 d . U . . .
H3 H 0.328019 0.912065 0.081993 0.131 Uiso 1 1 calc R U . . .
C4 C 0.3346(5) 0.8090(8) 0.1137(4) 0.099(3) Uani 1 1 d . U . . .
C5 C 0.3437(4) 0.7280(8) 0.1117(3) 0.091(3) Uani 1 1 d . U . . .
H5 H 0.345260 0.696997 0.133416 0.109 Uiso 1 1 calc R U . . .
C6 C 0.3267(5) 0.8510(8) 0.1476(4) 0.108(3) Uani 1 1 d . U . . .
H6A H 0.351326 0.899457 0.151142 0.130 Uiso 1 1 calc R U . . .
H6AB H 0.339793 0.814705 0.168788 0.130 Uiso 1 1 calc R U . . .
C7 C 0.2673(5) 0.8769(8) 0.1479(4) 0.110(3) Uani 1 1 d . U . . .
H7A H 0.267359 0.906021 0.171163 0.131 Uiso 1 1 calc R U . . .
H7AB H 0.254984 0.915552 0.127479 0.131 Uiso 1 1 calc R U . . .
C8 C 0.2253(5) 0.8113(7) 0.1443(3) 0.103(3) Uani 1 1 d . U . . .
H8A H 0.229548 0.773677 0.124368 0.124 Uiso 1 1 calc R U . . .
H8AB H 0.186284 0.833310 0.139083 0.124 Uiso 1 1 calc R U . . .
C9 C 0.2253(4) 0.6900(7) 0.1800(3) 0.080(2) Uani 1 1 d . U . . .
C10 C 0.250000 0.6984(9) 0.250000 0.075(3) Uani 1 2 d S TU P . .
H10 H 0.250002 0.755779 0.250000 0.090 Uiso 1 2 calc R U P . .
C11 C 0.2373(4) 0.6535(7) 0.2167(3) 0.076(2) Uani 1 1 d . U . . .
C12 C 0.2376(3) 0.5694(7) 0.2191(3) 0.073(2) Uani 1 1 d . U . . .
H12 H 0.228048 0.540521 0.196570 0.088 Uiso 1 1 calc R U . . .
C13 C 0.4197(5) 0.4257(8) 0.0592(3) 0.091(3) Uani 1 1 d . U . . .
H13 H 0.433097 0.464247 0.044084 0.109 Uiso 1 1 calc R U . . .
C14 C 0.4375(5) 0.3478(8) 0.0587(3) 0.098(3) Uani 1 1 d . U . . .
H14 H 0.462972 0.333200 0.043413 0.117 Uiso 1 1 calc R U . . .
C15 C 0.4194(5) 0.2908(8) 0.0799(3) 0.095(3) Uani 1 1 d . U . . .
H15 H 0.431480 0.236299 0.079073 0.115 Uiso 1 1 calc R U . . .
C16 C 0.3819(5) 0.3134(8) 0.1035(3) 0.091(2) Uani 1 1 d . U . . .
C17 C 0.3676(4) 0.3937(7) 0.1019(3) 0.087(2) Uani 1 1 d . U . . .
H17 H 0.343605 0.411082 0.117685 0.104 Uiso 1 1 calc R U . . .
C18 C 0.3603(6) 0.2537(8) 0.1254(3) 0.108(3) Uani 1 1 d . U . . .
H18A H 0.393315 0.223807 0.139440 0.130 Uiso 1 1 calc R U . . .
H18B H 0.343357 0.283414 0.143671 0.130 Uiso 1 1 calc R U . . .
O18 O 0.3963(8) 0.6400(9) -0.0495(4) 0.267(7) Uani 1 1 d D U . . .
C19 C 0.3195(7) 0.1946(9) 0.1086(4) 0.128(3) Uani 1 1 d . U . . .
H19A H 0.330956 0.173766 0.086202 0.153 Uiso 1 1 calc R U . . .
H19B H 0.282333 0.221652 0.100698 0.153 Uiso 1 1 calc R U . . .
C20 C 0.3124(7) 0.1249(9) 0.1326(4) 0.133(3) Uani 1 1 d . U . . .
H20A H 0.348822 0.096170 0.140890 0.160 Uiso 1 1 calc R U . . .
H20B H 0.284020 0.086307 0.119436 0.160 Uiso 1 1 calc R U . . .
C21 C 0.2850(7) 0.1131(9) 0.1927(4) 0.114(3) Uani 1 1 d . U . . .
C22 C 0.2658(4) 0.2434(7) 0.2227(3) 0.078(2) Uani 1 1 d . U . . .
H22 H 0.277313 0.272134 0.203274 0.094 Uiso 1 1 calc R U . . .
C23 C 0.250000 0.1182(11) 0.250000 0.097(4) Uani 1 2 d S TU P . .
H23 H 0.250000 0.060819 0.250000 0.116 Uiso 1 2 calc R U P . .
C24 C 0.4802(10) 0.8855(14) -0.0195(6) 0.215(7) Uani 1 1 d . U . . .
H24A H 0.517650 0.907130 -0.008371 0.322 Uiso 1 1 calc R U . . .
H24B H 0.451765 0.928334 -0.020878 0.322 Uiso 1 1 calc R U . . .
H24C H 0.480553 0.865629 -0.044272 0.322 Uiso 1 1 calc R U . . .
C25 C 0.2689(4) 0.5469(7) 0.0217(3) 0.094(3) Uani 1 1 d . U . . .
H25 H 0.297758 0.549694 0.007736 0.113 Uiso 1 1 calc R U . . .
C26 C 0.2136(4) 0.5403(7) 0.0039(3) 0.094(3) Uani 1 1 d . U . . .
H26 H 0.203973 0.540203 -0.022204 0.112 Uiso 1 1 calc R U . . .
C27 C 0.1718(4) 0.5337(7) 0.0241(3) 0.080(2) Uani 1 1 d . U . . .
H27 H 0.133074 0.531589 0.011956 0.096 Uiso 1 1 calc R U . . .
O27 O 0.3873(4) 0.5769(8) -0.0010(2) 0.162(4) Uani 1 1 d D U . . .
C28 C 0.1863(4) 0.5302(7) 0.0614(3) 0.077(2) Uani 1 1 d . U . . .
O28 O 0.4004(8) 0.5144(8) -0.0475(4) 0.253(7) Uani 1 1 d D U . . .
C29 C 0.2426(4) 0.5388(6) 0.0786(3) 0.076(2) Uani 1 1 d . U . . .
H29 H 0.252982 0.537192 0.104697 0.091 Uiso 1 1 calc R U . . .
C30 C 0.1407(4) 0.5217(7) 0.0849(3) 0.080(2) Uani 1 1 d . U . . .
H30A H 0.159209 0.520076 0.111223 0.096 Uiso 1 1 calc R U . . .
H30B H 0.115429 0.569445 0.080881 0.096 Uiso 1 1 calc R U . . .
C31 C 0.1053(4) 0.4451(7) 0.0750(3) 0.079(2) Uani 1 1 d . U . . .
H31A H 0.129517 0.397024 0.082142 0.094 Uiso 1 1 calc R U . . .
H31B H 0.090796 0.443102 0.048119 0.094 Uiso 1 1 calc R U . . .
C32 C 0.0551(4) 0.4428(7) 0.0948(2) 0.079(2) Uani 1 1 d . U . . .
H32A H 0.031720 0.492237 0.089429 0.095 Uiso 1 1 calc R U . . .
H32B H 0.030899 0.395073 0.087064 0.095 Uiso 1 1 calc R U . . .
C33 C 0.0466(3) 0.4401(6) 0.1578(2) 0.068(2) Uani 1 1 d . U . . .
C34 C 0.1352(3) 0.4202(5) 0.2049(3) 0.064(2) Uani 1 1 d . U . . .
H34 H 0.155430 0.422387 0.185545 0.077 Uiso 1 1 calc R U . . .
C35 C 0.0770(3) 0.4288(6) 0.1966(3) 0.0652(19) Uani 1 1 d . U . . .
C36 C 0.0471(4) 0.4257(6) 0.2249(3) 0.067(2) Uani 1 1 d . U . . .
H36 H 0.007176 0.432671 0.219968 0.080 Uiso 1 1 calc R U . . .
C37 C 0.0761(3) 0.4126(6) 0.2594(2) 0.0656(19) Uani 1 1 d . U . . .
C38 C 0.1354(4) 0.4054(6) 0.2664(3) 0.067(2) Uani 1 1 d . U . . .
H38 H 0.155765 0.397739 0.290889 0.081 Uiso 1 1 calc R U . . .
C39 C 0.0487(4) 0.4018(7) 0.2913(3) 0.073(2) Uani 1 1 d . U . . .
C40 C -0.0341(4) 0.4166(6) 0.3149(3) 0.077(2) Uani 1 1 d . U . . .
H40A H -0.007930 0.423017 0.339062 0.092 Uiso 1 1 calc R U . . .
H40B H -0.050468 0.361549 0.313626 0.092 Uiso 1 1 calc R U . . .
C41 C -0.0816(4) 0.4806(6) 0.3104(3) 0.079(2) Uani 1 1 d . U . . .
H41A H -0.106548 0.473807 0.285864 0.095 Uiso 1 1 calc R U . . .
H41B H -0.104833 0.470308 0.329052 0.095 Uiso 1 1 calc R U . . .
C42 C -0.0613(4) 0.5672(6) 0.3142(3) 0.079(2) Uani 1 1 d . U . . .
H42A H -0.034396 0.576358 0.297717 0.095 Uiso 1 1 calc R U . . .
H42B H -0.093942 0.603869 0.306401 0.095 Uiso 1 1 calc R U . . .
C43 C 0.4751(4) 0.5758(6) 0.1343(3) 0.074(2) Uani 1 1 d . U . . .
H43 H 0.453420 0.555335 0.150962 0.089 Uiso 1 1 calc R U . . .
C44 C -0.0327(4) 0.5868(6) 0.3529(3) 0.077(2) Uani 1 1 d . U . . .
C45 C -0.0646(4) 0.6154(6) 0.3789(3) 0.079(2) Uani 1 1 d . U . . .
H45 H -0.104446 0.622064 0.371848 0.095 Uiso 1 1 calc R U . . .
C46 C -0.0366(4) 0.6331(7) 0.4145(3) 0.086(3) Uani 1 1 d . U . . .
H46 H -0.056674 0.652562 0.432235 0.103 Uiso 1 1 calc R U . . .
C47 C 0.4797(4) 0.6219(7) 0.0768(3) 0.086(3) Uani 1 1 d . U . . .
H47 H 0.460578 0.635969 0.052676 0.103 Uiso 1 1 calc R U . . .
C48 C 0.4839(4) 0.6480(6) 0.3782(3) 0.074(2) Uani 1 1 d . U . . .
H48 H 0.480867 0.645299 0.403283 0.089 Uiso 1 1 calc R U . . .
C49 C 0.4366(4) 0.6440(7) 0.3510(3) 0.078(2) Uani 1 1 d . U . . .
H49 H 0.400507 0.637722 0.357084 0.093 Uiso 1 1 calc R U . . .
C50 C 0.4408(4) 0.6489(6) 0.3149(3) 0.078(2) Uani 1 1 d . U . . .
H50 H 0.407598 0.647812 0.296079 0.093 Uiso 1 1 calc R U . . .
C51 C 0.4936(3) 0.6555(6) 0.3059(3) 0.070(2) Uani 1 1 d . U . . .
C52 C 0.5388(4) 0.6587(6) 0.3335(3) 0.068(2) Uani 1 1 d . U . . .
H52 H 0.575287 0.663098 0.327782 0.082 Uiso 1 1 calc R U . . .
C53 C 0.4994(4) 0.6649(6) 0.2659(2) 0.072(2) Uani 1 1 d . U . . .
H53A H 0.540038 0.666413 0.264767 0.086 Uiso 1 1 calc R U . . .
H53B H 0.482083 0.617609 0.251522 0.086 Uiso 1 1 calc R U . . .
C54 C 0.4706(4) 0.7420(7) 0.2489(3) 0.081(2) Uani 1 1 d . U . . .
H54A H 0.490901 0.789373 0.261521 0.097 Uiso 1 1 calc R U . . .
H54B H 0.431264 0.743461 0.252894 0.097 Uiso 1 1 calc R U . . .
C55 C 0.4693(3) 0.7486(7) 0.2071(3) 0.079(2) Uani 1 1 d . U . . .
H55A H 0.454410 0.698261 0.194295 0.095 Uiso 1 1 calc R U . . .
H55B H 0.445201 0.794420 0.196205 0.095 Uiso 1 1 calc R U . . .
C56 C 0.5348(4) 0.7825(6) 0.1698(3) 0.072(2) Uani 1 1 d . U . . .
C57 C 0.6370(3) 0.7967(5) 0.2025(2) 0.0568(19) Uani 1 1 d . U . . .
H57 H 0.626207 0.786746 0.225255 0.068 Uiso 1 1 calc R U . . .
C58 C 0.5961(3) 0.7971(6) 0.1699(2) 0.0621(19) Uani 1 1 d . U . . .
C59 C 0.6123(3) 0.8095(6) 0.1359(2) 0.063(2) Uani 1 1 d . U . . .
H59 H 0.585464 0.807628 0.113288 0.076 Uiso 1 1 calc R U . . .
C60 C 0.6686(4) 0.8246(6) 0.1371(2) 0.0643(19) Uani 1 1 d . U . . .
C61 C 0.7083(3) 0.8236(5) 0.1704(2) 0.0585(19) Uani 1 1 d . U . . .
H61 H 0.747250 0.832511 0.170496 0.070 Uiso 1 1 calc R U . . .
C62 C 0.6910(4) 0.8394(7) 0.1024(3) 0.079(2) Uani 1 1 d . U . . .
C63 C 0.6689(4) 0.8319(7) 0.0377(3) 0.080(2) Uani 1 1 d . U . . .
H63A H 0.710618 0.833131 0.040529 0.096 Uiso 1 1 calc R U . . .
H63B H 0.653237 0.883703 0.026751 0.096 Uiso 1 1 calc R U . . .
C64 C 0.6438(4) 0.7611(7) 0.0133(3) 0.079(2) Uani 1 1 d . U . . .
H64A H 0.648122 0.772126 -0.012189 0.095 Uiso 1 1 calc R U . . .
H64B H 0.602739 0.757997 0.013043 0.095 Uiso 1 1 calc R U . . .
C65 C 0.6709(4) 0.6779(6) 0.0253(3) 0.079(2) Uani 1 1 d . U . . .
H65A H 0.670984 0.668997 0.051666 0.095 Uiso 1 1 calc R U . . .
H65B H 0.647892 0.634603 0.011040 0.095 Uiso 1 1 calc R U . . .
C66 C 0.7761(4) 0.6699(6) 0.0486(3) 0.067(2) Uani 1 1 d . U . . .
H66 H 0.768597 0.669010 0.072738 0.081 Uiso 1 1 calc R U . . .
C67 C 0.7315(4) 0.6733(6) 0.0191(3) 0.073(2) Uani 1 1 d . U . . .
C68 C 0.7433(4) 0.6746(6) -0.0152(3) 0.080(2) Uani 1 1 d . U . . .
H68 H 0.712889 0.675461 -0.035979 0.096 Uiso 1 1 calc R U . . .
C69 C 0.7970(4) 0.6746(7) -0.0203(3) 0.088(3) Uani 1 1 d . U . . .
H69 H 0.804127 0.677590 -0.044539 0.105 Uiso 1 1 calc R U . . .
C70 C 0.8418(4) 0.6704(6) 0.0095(3) 0.079(2) Uani 1 1 d . U . . .
H70 H 0.879684 0.669474 0.006030 0.095 Uiso 1 1 calc R U . . .
C71 C 0.5900(3) 0.4918(6) 0.4296(2) 0.066(2) Uani 1 1 d . U . . .
H71 H 0.566929 0.514475 0.444921 0.079 Uiso 1 1 calc R U . . .
C72 C 0.5972(4) 0.4104(6) 0.4296(3) 0.072(2) Uani 1 1 d . U . . .
H72 H 0.578856 0.376936 0.444308 0.086 Uiso 1 1 calc R U . . .
C73 C 0.6313(4) 0.3767(6) 0.4079(3) 0.069(2) Uani 1 1 d . U . . .
H73 H 0.636760 0.319882 0.407755 0.083 Uiso 1 1 calc R U . . .
C74 C 0.6573(3) 0.4264(6) 0.3866(3) 0.0650(19) Uani 1 1 d . U . . .
C75 C 0.6487(3) 0.5075(6) 0.3876(2) 0.0613(19) Uani 1 1 d . U . . .
H75 H 0.667076 0.541750 0.373154 0.074 Uiso 1 1 calc R U . . .
C76 C 0.6957(4) 0.3896(6) 0.3623(3) 0.073(2) Uani 1 1 d . U . . .
H76A H 0.717733 0.433292 0.353642 0.088 Uiso 1 1 calc R U . . .
H76B H 0.722835 0.351769 0.377286 0.088 Uiso 1 1 calc R U . . .
C77 C 0.6622(4) 0.3451(6) 0.3295(3) 0.079(2) Uani 1 1 d . U . . .
H77A H 0.635024 0.308328 0.337901 0.095 Uiso 1 1 calc R U . . .
H77B H 0.688385 0.311651 0.318489 0.095 Uiso 1 1 calc R U . . .
C78 C 0.6297(4) 0.4018(6) 0.3002(3) 0.076(2) Uani 1 1 d . U . . .
H78A H 0.603932 0.370384 0.281102 0.091 Uiso 1 1 calc R U . . .
H78B H 0.606703 0.440193 0.311457 0.091 Uiso 1 1 calc R U . . .
C79 C 0.6640(4) 0.5251(6) 0.2803(2) 0.0631(19) Uani 1 1 d . U . . .
C80 C 0.750000 0.5215(8) 0.250000 0.062(3) Uani 1 2 d S TU P . .
H80 H 0.750000 0.464110 0.249999 0.074 Uiso 1 2 calc R U P . .
C81 C 0.7096(3) 0.5638(5) 0.2638(2) 0.0534(17) Uani 1 1 d . U . . .
C82 C 0.7110(3) 0.6458(5) 0.2633(2) 0.0535(18) Uani 1 1 d . U . . .
H82 H 0.683098 0.674703 0.272850 0.064 Uiso 1 1 calc R U . . .
C83 C 0.5567(5) 0.8081(7) 0.4398(3) 0.090(3) Uani 1 1 d . U . . .
H83 H 0.538515 0.770145 0.452679 0.108 Uiso 1 1 calc R U . . .
C84 C 0.5483(5) 0.8896(8) 0.4433(4) 0.104(3) Uani 1 1 d . U . . .
H84 H 0.523777 0.907503 0.458747 0.125 Uiso 1 1 calc R U . . .
C85 C 0.5739(5) 0.9448(8) 0.4255(3) 0.100(3) Uani 1 1 d . U . . .
H85 H 0.566787 1.000778 0.427912 0.120 Uiso 1 1 calc R U . . .
C86 C 0.6100(5) 0.9193(7) 0.4041(3) 0.084(2) Uani 1 1 d . U . . .
C87 C 0.6170(4) 0.8374(7) 0.4004(3) 0.076(2) Uani 1 1 d . U . . .
H87 H 0.641331 0.819701 0.384842 0.091 Uiso 1 1 calc R U . . .
C88 C 0.6386(5) 0.9790(7) 0.3829(3) 0.095(3) Uani 1 1 d . U . . .
H88A H 0.659066 1.019701 0.400226 0.114 Uiso 1 1 calc R U . . .
H88B H 0.666795 0.950085 0.371767 0.114 Uiso 1 1 calc R U . . .
C89 C 0.5971(5) 1.0219(7) 0.3529(3) 0.103(3) Uani 1 1 d . U . . .
H89A H 0.565723 1.043976 0.363436 0.124 Uiso 1 1 calc R U . . .
H89B H 0.580785 0.982281 0.333689 0.124 Uiso 1 1 calc R U . . .
C90 C 0.6246(6) 1.0911(7) 0.3352(4) 0.112(3) Uani 1 1 d . U . . .
H90A H 0.595384 1.123264 0.318632 0.135 Uiso 1 1 calc R U . . .
H90B H 0.646133 1.127266 0.354267 0.135 Uiso 1 1 calc R U . . .
C91 C 0.6832(6) 1.1013(8) 0.2934(3) 0.100(3) Uani 1 1 d . U . . .
C92 C 0.7190(4) 0.9729(6) 0.2697(2) 0.068(2) Uani 1 1 d . U . . .
H92 H 0.696651 0.943786 0.283618 0.082 Uiso 1 1 calc R U . . .
C93 C 0.7184(5) 1.0567(6) 0.2705(3) 0.080(2) Uani 1 1 d . U . . .
C94 C 0.750000 1.0995(9) 0.250000 0.081(3) Uani 1 2 d S TU P . .
H94 H 0.750002 1.156915 0.250001 0.097 Uiso 1 2 calc R U P . .
C1B C 0.0559(5) 0.2248(7) 0.1854(3) 0.157(4) Uani 1 1 d G U . . .
H1B H 0.068246 0.227606 0.162753 0.189 Uiso 1 1 calc R U . . .
C2B C -0.0011(4) 0.2353(7) 0.1861(3) 0.157(4) Uani 1 1 d G U . . .
H2B H -0.027650 0.245304 0.163872 0.188 Uiso 1 1 calc R U . . .
C3B C -0.0191(3) 0.2312(7) 0.2193(4) 0.150(4) Uani 1 1 d G U . . .
H3B H -0.058048 0.238397 0.219711 0.180 Uiso 1 1 calc R U . . .
C4B C 0.0198(5) 0.2166(7) 0.2518(3) 0.157(4) Uani 1 1 d G U . . .
H4B H 0.007450 0.213792 0.274432 0.189 Uiso 1 1 calc R U . . .
C5B C 0.0768(4) 0.2061(7) 0.2511(3) 0.159(4) Uani 1 1 d G U . . .
H5B H 0.103346 0.196094 0.273313 0.191 Uiso 1 1 calc R U . . .
C6B C 0.0948(3) 0.2102(7) 0.2179(4) 0.156(4) Uani 1 1 d G U . . .
H6B H 0.133745 0.203001 0.217474 0.188 Uiso 1 1 calc R U . . .
C7B C 0.6191(5) 0.2254(6) 0.2021(3) 0.146(4) Uani 1 1 d G U . . .
H7B H 0.607428 0.193986 0.220602 0.175 Uiso 1 1 calc R U . . .
C8B C 0.5916(4) 0.2173(6) 0.1656(4) 0.160(4) Uani 1 1 d G U . . .
H8B H 0.561029 0.180270 0.159090 0.192 Uiso 1 1 calc R U . . .
C9B C 0.6087(5) 0.2633(8) 0.1385(3) 0.166(4) Uani 1 1 d G U . . .
H9B H 0.589840 0.257715 0.113496 0.200 Uiso 1 1 calc R U . . .
C10B C 0.6534(5) 0.3174(7) 0.1479(3) 0.163(4) Uani 1 1 d G U . . .
H10B H 0.665050 0.348877 0.129415 0.196 Uiso 1 1 calc R U . . .
C11B C 0.6809(4) 0.3256(6) 0.1845(4) 0.156(4) Uani 1 1 d G U . . .
H11B H 0.711450 0.362594 0.190927 0.188 Uiso 1 1 calc R U . . .
C12B C 0.6638(5) 0.2796(7) 0.2115(3) 0.146(4) Uani 1 1 d G U . . .
H12B H 0.682639 0.285150 0.236521 0.175 Uiso 1 1 calc R U . . .
C95 C 0.2660(5) 0.1594(7) 0.2218(3) 0.093(2) Uani 1 1 d . U . . .
C96 C 0.4873(8) 0.8583(12) 0.0485(5) 0.184(6) Uani 1 1 d . U . . .
H96A H 0.464790 0.907699 0.048144 0.276 Uiso 1 1 calc R U . . .
H96B H 0.527199 0.872646 0.050168 0.276 Uiso 1 1 calc R U . . .
H96C H 0.483707 0.825462 0.069884 0.276 Uiso 1 1 calc R U . . .
N16 N 0.6175(10) 0.9512(18) -0.0436(8) 0.174(7) Uani 0.504(9) 1 d D U P C -1
O20 O 0.5797(11) 0.9124(16) -0.0621(8) 0.208(9) Uani 0.504(9) 1 d D U P C -1
O25 O 0.6111(10) 0.9961(13) -0.0197(6) 0.173(6) Uani 0.504(9) 1 d D U P C -1
O26 O 0.6630(12) 0.9566(16) -0.0425(8) 0.185(6) Uani 0.504(9) 1 d D U P C -1
N18 N 0.7680(10) 0.9434(16) -0.0258(9) 0.219(9) Uani 0.496(9) 1 d D U P C -2
O17 O 0.7161(10) 0.9395(18) -0.0309(9) 0.228(8) Uani 0.496(9) 1 d D U P C -2
O23 O 0.7966(12) 0.8860(15) -0.0114(9) 0.230(10) Uani 0.496(9) 1 d D U P C -2
O21 O 0.7903(11) 0.9922(13) -0.0430(8) 0.210(9) Uani 0.496(9) 1 d D U P C -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0089 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.7364 1.2670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1523 0.1593 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Pd1 N3 89.6(3) . . ?
N7 Pd1 N5 175.6(3) . . ?
N3 Pd1 N5 92.0(3) . . ?
N7 Pd1 N1 88.7(3) . . ?
N3 Pd1 N1 178.1(3) . . ?
N5 Pd1 N1 89.7(3) . . ?
N2 Pd2 N4 180.0 . . ?
N2 Pd2 N6 88.9(2) . 2 ?
N4 Pd2 N6 91.1(2) . 2 ?
N2 Pd2 N6 88.9(2) . . ?
N4 Pd2 N6 91.1(2) . . ?
N6 Pd2 N6 177.9(4) 2 . ?
N11 Pd3 N13 177.5(3) . . ?
N11 Pd3 N10 90.1(3) . 2_655 ?
N13 Pd3 N10 88.6(3) . 2_655 ?
N11 Pd3 N8 90.1(3) . . ?
N13 Pd3 N8 91.0(3) . . ?
N10 Pd3 N8 177.5(3) 2_655 . ?
N14 Pd4 N12 180.0 . . ?
N14 Pd4 N9 89.93(19) . . ?
N12 Pd4 N9 90.07(19) . . ?
N14 Pd4 N9 89.93(19) . 2_655 ?
N12 Pd4 N9 90.07(19) . 2_655 ?
N9 Pd4 N9 179.9(4) . 2_655 ?
O19 S1 C96 111.7(8) . . ?
O19 S1 C24 110.4(9) . . ?
C96 S1 C24 91.3(11) . . ?
C9 O1 C8 113.8(9) . . ?
O1C N1C O2C 120.1(17) . . ?
O1C N1C O3C 125.7(16) . . ?
O2C N1C O3C 113.2(13) . . ?
C21 O3 C20 118.0(11) . . ?
C33 O5 C32 116.3(6) . . ?
C39 O7 C40 115.8(7) . . ?
C56 O9 C55 113.2(6) . . ?
C62 O12 C63 116.3(7) . . ?
C79 O14 C78 116.7(7) . . ?
C91 O15 C90 114.7(9) . . ?
O18 N15 O28 120.5(10) . . ?
O18 N15 O27 119.4(11) . . ?
O28 N15 O27 115.2(11) . . ?
C5 N1 C1 120.6(11) . . ?
C5 N1 Pd1 122.2(8) . . ?
C1 N1 Pd1 117.2(9) . . ?
C12 N2 C12 113.9(13) . 2 ?
C12 N2 Pd2 123.0(6) . . ?
C12 N2 Pd2 123.0(6) 2 . ?
O1D N1D O3D 123.5(10) . . ?
O1D N1D O2D 118.0(9) . . ?
O3D N1D O2D 118.5(10) . . ?
O1F N1F O2F 130(2) . . ?
O1F N1F O3F 122(2) . . ?
O2F N1F O3F 104.8(17) . . ?
C17 N3 C13 116.1(11) . . ?
C17 N3 Pd1 126.0(8) . . ?
C13 N3 Pd1 117.6(8) . . ?
C22 N4 C22 117.5(13) . 2 ?
C22 N4 Pd2 121.2(6) . . ?
C22 N4 Pd2 121.2(6) 2 . ?
C25 N5 C29 119.7(8) . . ?
C25 N5 Pd1 117.1(7) . . ?
C29 N5 Pd1 123.3(6) . . ?
C34 N6 C38 119.3(7) . . ?
C34 N6 Pd2 120.1(6) . . ?
C38 N6 Pd2 120.4(6) . . ?
C43 N7 C47 117.1(8) . . ?
C43 N7 Pd1 122.9(7) . . ?
C47 N7 Pd1 119.9(6) . . ?
C52 N8 C48 119.8(8) . . ?
C52 N8 Pd3 123.5(6) . . ?
C48 N8 Pd3 116.6(6) . . ?
C61 N9 C57 121.2(7) . . ?
C61 N9 Pd4 119.9(5) . . ?
C57 N9 Pd4 118.9(5) . . ?
C66 N10 C70 119.2(8) . . ?
C66 N10 Pd3 121.7(6) . 2_655 ?
C70 N10 Pd3 119.1(6) . 2_655 ?
C71 N11 C75 117.6(8) . . ?
C71 N11 Pd3 119.6(6) . . ?
C75 N11 Pd3 122.7(6) . . ?
C82 N12 C82 117.5(11) 2_655 . ?
C82 N12 Pd4 121.3(5) 2_655 . ?
C82 N12 Pd4 121.2(5) . . ?
C87 N13 C83 117.7(9) . . ?
C87 N13 Pd3 123.6(7) . . ?
C83 N13 Pd3 118.7(7) . . ?
C92 N14 C92 119.1(11) 2_655 . ?
C92 N14 Pd4 120.4(6) 2_655 . ?
C92 N14 Pd4 120.4(6) . . ?
O22 N17 O2E 127.1(18) . . ?
O22 N17 O1E 105.7(16) . . ?
O2E N17 O1E 127.2(14) . . ?
N1 C1 C2 115.4(12) . . ?
N1 C1 H1 122.3 . . ?
C2 C1 H1 122.3 . . ?
C3 C2 C1 123.2(13) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C4 118.3(14) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 117.8(13) . . ?
C5 C4 C6 123.8(12) . . ?
C3 C4 C6 118.4(13) . . ?
N1 C5 C4 124.5(12) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C4 C6 C7 115.4(11) . . ?
C4 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C4 C6 H6AB 108.4 . . ?
C7 C6 H6AB 108.4 . . ?
H6A C6 H6AB 107.5 . . ?
C8 C7 C6 115.5(11) . . ?
C8 C7 H7A 108.4 . . ?
C6 C7 H7A 108.4 . . ?
C8 C7 H7AB 108.4 . . ?
C6 C7 H7AB 108.4 . . ?
H7A C7 H7AB 107.5 . . ?
C7 C8 O1 104.5(10) . . ?
C7 C8 H8A 110.8 . . ?
O1 C8 H8A 110.8 . . ?
C7 C8 H8AB 110.8 . . ?
O1 C8 H8AB 110.8 . . ?
H8A C8 H8AB 108.9 . . ?
O2 C9 O1 125.2(10) . . ?
O2 C9 C11 123.8(11) . . ?
O1 C9 C11 110.9(10) . . ?
C11 C10 C11 117.0(14) . 2 ?
C11 C10 H10 121.5 . . ?
C11 C10 H10 121.5 2 . ?
C12 C11 C10 117.9(10) . . ?
C12 C11 C9 118.0(10) . . ?
C10 C11 C9 124.0(11) . . ?
N2 C12 C11 126.6(10) . . ?
N2 C12 H12 116.7 . . ?
C11 C12 H12 116.7 . . ?
N3 C13 C14 122.3(12) . . ?
N3 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 120.8(13) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.5(12) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 114.3(11) . . ?
C17 C16 C18 124.8(11) . . ?
C15 C16 C18 120.9(12) . . ?
N3 C17 C16 127.1(11) . . ?
N3 C17 H17 116.5 . . ?
C16 C17 H17 116.5 . . ?
C19 C18 C16 120.8(12) . . ?
C19 C18 H18A 107.1 . . ?
C16 C18 H18A 107.1 . . ?
C19 C18 H18B 107.1 . . ?
C16 C18 H18B 107.1 . . ?
H18A C18 H18B 106.8 . . ?
C18 C19 C20 114.6(14) . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 O3 104.9(12) . . ?
C19 C20 H20A 110.8 . . ?
O3 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
O3 C20 H20B 110.8 . . ?
H20A C20 H20B 108.8 . . ?
O4 C21 O3 123.9(13) . . ?
O4 C21 C95 125.4(13) . . ?
O3 C21 C95 110.5(12) . . ?
N4 C22 C95 122.6(10) . . ?
N4 C22 H22 118.7 . . ?
C95 C22 H22 118.7 . . ?
C95 C23 C95 120.4(16) 2 . ?
C95 C23 H23 119.8 2 . ?
C95 C23 H23 119.8 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 121.1(11) . . ?
N5 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 119.6(11) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 119.5(9) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.4(9) . . ?
C27 C28 C30 121.0(8) . . ?
C29 C28 C30 119.6(9) . . ?
N5 C29 C28 120.4(9) . . ?
N5 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C28 111.6(8) . . ?
C31 C30 H30A 109.3 . . ?
C28 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C28 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 111.1(8) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
O5 C32 C31 105.1(7) . . ?
O5 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
O5 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
O6 C33 O5 124.4(8) . . ?
O6 C33 C35 123.8(8) . . ?
O5 C33 C35 111.6(7) . . ?
N6 C34 C35 122.1(8) . . ?
N6 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 119.1(8) . . ?
C34 C35 C33 120.4(8) . . ?
C36 C35 C33 120.5(7) . . ?
C37 C36 C35 118.5(8) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C36 C37 C38 119.9(8) . . ?
C36 C37 C39 123.6(8) . . ?
C38 C37 C39 116.5(8) . . ?
N6 C38 C37 121.0(8) . . ?
N6 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
O8 C39 O7 123.1(9) . . ?
O8 C39 C37 123.9(9) . . ?
O7 C39 C37 113.0(8) . . ?
O7 C40 C41 107.5(8) . . ?
O7 C40 H40A 110.2 . . ?
C41 C40 H40A 110.2 . . ?
O7 C40 H40B 110.2 . . ?
C41 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C42 C41 C40 114.8(8) . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C40 C41 H41B 108.6 . . ?
H41A C41 H41B 107.5 . . ?
C44 C42 C41 111.8(9) . . ?
C44 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C44 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
N7 C43 C44 123.7(10) . 2 ?
N7 C43 H43 118.1 . . ?
C44 C43 H43 118.1 2 . ?
C43 C44 C45 116.8(9) 2 . ?
C43 C44 C42 122.2(9) 2 . ?
C45 C44 C42 121.0(8) . . ?
C46 C45 C44 119.3(9) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 C45 117.9(10) 2 . ?
C47 C46 H46 121.1 2 . ?
C45 C46 H46 121.1 . . ?
N7 C47 C46 125.1(10) . 2 ?
N7 C47 H47 117.5 . . ?
C46 C47 H47 117.5 2 . ?
N8 C48 C49 119.2(9) . . ?
N8 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C50 120.5(8) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C51 119.9(9) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 117.5(9) . . ?
C52 C51 C53 121.4(8) . . ?
C50 C51 C53 121.0(8) . . ?
C51 C52 N8 123.0(8) . . ?
C51 C52 H52 118.5 . . ?
N8 C52 H52 118.5 . . ?
C54 C53 C51 111.3(8) . . ?
C54 C53 H53A 109.4 . . ?
C51 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C51 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 112.8(9) . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
O9 C55 C54 105.0(7) . . ?
O9 C55 H55A 110.7 . . ?
C54 C55 H55A 110.7 . . ?
O9 C55 H55B 110.7 . . ?
C54 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
O10 C56 O9 126.2(8) . . ?
O10 C56 C58 124.3(9) . . ?
O9 C56 C58 109.4(7) . . ?
N9 C57 C58 120.4(7) . . ?
N9 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C59 119.9(7) . . ?
C57 C58 C56 121.7(8) . . ?
C59 C58 C56 118.4(8) . . ?
C60 C59 C58 116.9(8) . . ?
C60 C59 H59 121.6 . . ?
C58 C59 H59 121.6 . . ?
C59 C60 C61 121.2(8) . . ?
C59 C60 C62 121.7(8) . . ?
C61 C60 C62 117.1(8) . . ?
N9 C61 C60 120.4(7) . . ?
N9 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
O11 C62 O12 126.8(9) . . ?
O11 C62 C60 122.8(9) . . ?
O12 C62 C60 110.4(8) . . ?
O12 C63 C64 106.4(8) . . ?
O12 C63 H63A 110.5 . . ?
C64 C63 H63A 110.5 . . ?
O12 C63 H63B 110.5 . . ?
C64 C63 H63B 110.5 . . ?
H63A C63 H63B 108.6 . . ?
C63 C64 C65 114.7(8) . . ?
C63 C64 H64A 108.6 . . ?
C65 C64 H64A 108.6 . . ?
C63 C64 H64B 108.6 . . ?
C65 C64 H64B 108.6 . . ?
H64A C64 H64B 107.6 . . ?
C67 C65 C64 111.1(8) . . ?
C67 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
C67 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
N10 C66 C67 122.0(9) . . ?
N10 C66 H66 119.0 . . ?
C67 C66 H66 119.0 . . ?
C68 C67 C66 118.0(9) . . ?
C68 C67 C65 121.9(9) . . ?
C66 C67 C65 120.1(9) . . ?
C69 C68 C67 121.6(10) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C68 C69 C70 120.0(10) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
N10 C70 C69 119.1(9) . . ?
N10 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
N11 C71 C72 122.3(9) . . ?
N11 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
C71 C72 C73 119.6(9) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C72 C73 C74 119.3(10) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 H73 120.3 . . ?
C75 C74 C73 118.8(9) . . ?
C75 C74 C76 121.3(8) . . ?
C73 C74 C76 120.0(9) . . ?
C74 C75 N11 122.4(8) . . ?
C74 C75 H75 118.8 . . ?
N11 C75 H75 118.8 . . ?
C77 C76 C74 112.2(8) . . ?
C77 C76 H76A 109.2 . . ?
C74 C76 H76A 109.2 . . ?
C77 C76 H76B 109.2 . . ?
C74 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C76 C77 C78 112.8(9) . . ?
C76 C77 H77A 109.0 . . ?
C78 C77 H77A 109.0 . . ?
C76 C77 H77B 109.0 . . ?
C78 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
O14 C78 C77 108.1(8) . . ?
O14 C78 H78A 110.1 . . ?
C77 C78 H78A 110.1 . . ?
O14 C78 H78B 110.1 . . ?
C77 C78 H78B 110.1 . . ?
H78A C78 H78B 108.4 . . ?
O13 C79 O14 125.7(8) . . ?
O13 C79 C81 122.6(9) . . ?
O14 C79 C81 111.7(8) . . ?
C81 C80 C81 119.2(12) 2_655 . ?
C81 C80 H80 120.4 2_655 . ?
C81 C80 H80 120.4 . . ?
C82 C81 C80 118.7(8) . . ?
C82 C81 C79 116.9(7) . . ?
C80 C81 C79 124.4(9) . . ?
N12 C82 C81 123.0(8) . . ?
N12 C82 H82 118.5 . . ?
C81 C82 H82 118.5 . . ?
C84 C83 N13 119.2(10) . . ?
C84 C83 H83 120.4 . . ?
N13 C83 H83 120.4 . . ?
C85 C84 C83 121.6(11) . . ?
C85 C84 H84 119.2 . . ?
C83 C84 H84 119.2 . . ?
C84 C85 C86 119.3(12) . . ?
C84 C85 H85 120.3 . . ?
C86 C85 H85 120.3 . . ?
C85 C86 C87 118.0(11) . . ?
C85 C86 C88 121.0(11) . . ?
C87 C86 C88 120.9(9) . . ?
N13 C87 C86 124.2(9) . . ?
N13 C87 H87 117.9 . . ?
C86 C87 H87 117.9 . . ?
C89 C88 C86 112.7(10) . . ?
C89 C88 H88A 109.1 . . ?
C86 C88 H88A 109.1 . . ?
C89 C88 H88B 109.1 . . ?
C86 C88 H88B 109.1 . . ?
H88A C88 H88B 107.8 . . ?
C88 C89 C90 112.8(11) . . ?
C88 C89 H89A 109.0 . . ?
C90 C89 H89A 109.0 . . ?
C88 C89 H89B 109.0 . . ?
C90 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
O15 C90 C89 105.7(9) . . ?
O15 C90 H90A 110.6 . . ?
C89 C90 H90A 110.6 . . ?
O15 C90 H90B 110.6 . . ?
C89 C90 H90B 110.6 . . ?
H90A C90 H90B 108.7 . . ?
O16 C91 O15 124.9(11) . . ?
O16 C91 C93 122.8(11) . . ?
O15 C91 C93 112.3(10) . . ?
N14 C92 C93 121.8(9) . . ?
N14 C92 H92 119.1 . . ?
C93 C92 H92 119.1 . . ?
C94 C93 C92 119.5(10) . . ?
C94 C93 C91 119.8(10) . . ?
C92 C93 C91 120.6(10) . . ?
C93 C94 C93 118.1(14) 2_655 . ?
C93 C94 H94 120.9 2_655 . ?
C93 C94 H94 120.9 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C6B C1B H1B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C12B C7B H7B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C23 C95 C22 118.5(12) . . ?
C23 C95 C21 118.7(12) . . ?
C22 C95 C21 122.8(11) . . ?
S1 C96 H96A 109.5 . . ?
S1 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
S1 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O26 N16 O25 102(3) . . ?
O26 N16 O20 135(3) . . ?
O25 N16 O20 123.7(16) . . ?
N16 O25 O26 37.1(11) . . ?
N16 O26 O25 41.2(17) . . ?
O21 N18 O17 120.0(13) . . ?
O21 N18 O23 118.0(12) . . ?
O17 N18 O23 119.3(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N7 2.003(7) . ?
Pd1 N3 2.016(10) . ?
Pd1 N5 2.025(7) . ?
Pd1 N1 2.027(10) . ?
Pd2 N2 1.960(12) . ?
Pd2 N4 2.003(12) . ?
Pd2 N6 2.040(7) 2 ?
Pd2 N6 2.040(7) . ?
Pd3 N11 2.014(8) . ?
Pd3 N13 2.020(9) . ?
Pd3 N10 2.029(7) 2_655 ?
Pd3 N8 2.043(7) . ?
Pd4 N14 2.017(11) . ?
Pd4 N12 2.023(10) . ?
Pd4 N9 2.036(6) . ?
Pd4 N9 2.036(6) 2_655 ?
S1 O19 1.500(12) . ?
S1 C96 1.741(19) . ?
S1 C24 1.807(19) . ?
O1 C9 1.335(13) . ?
O1 C8 1.535(13) . ?
O2 C9 1.197(12) . ?
N1C O1C 1.166(14) . ?
N1C O2C 1.229(14) . ?
N1C O3C 1.277(15) . ?
O1D N1D 1.214(11) . ?
O1E N17 1.48(2) . ?
O1F N1F 0.997(18) . ?
O3 C21 1.344(16) . ?
O3 C20 1.525(15) . ?
O2D N1D 1.247(11) . ?
O2E N17 1.393(18) . ?
O2F N1F 1.233(17) . ?
O4 C21 1.211(15) . ?
O3D N1D 1.214(10) . ?
O3F N1F 1.41(2) . ?
O5 C33 1.314(10) . ?
O5 C32 1.498(10) . ?
O6 C33 1.215(10) . ?
O7 C39 1.316(11) . ?
O7 C40 1.461(11) . ?
O8 C39 1.192(11) . ?
O9 C56 1.366(11) . ?
O9 C55 1.475(9) . ?
O10 C56 1.174(10) . ?
O11 C62 1.176(11) . ?
O12 C62 1.299(11) . ?
O12 C63 1.474(11) . ?
O13 C79 1.189(10) . ?
O14 C79 1.321(10) . ?
O14 C78 1.468(10) . ?
O15 C91 1.304(14) . ?
O15 C90 1.436(13) . ?
N15 O18 1.194(14) . ?
N15 O28 1.204(9) . ?
N15 O27 1.274(8) . ?
O16 C91 1.197(13) . ?
O22 N17 1.236(16) . ?
N1 C5 1.331(14) . ?
N1 C1 1.392(14) . ?
N2 C12 1.343(12) . ?
N2 C12 1.343(12) 2 ?
N3 C17 1.334(14) . ?
N3 C13 1.349(14) . ?
N4 C22 1.352(12) . ?
N4 C22 1.353(12) 2 ?
N5 C25 1.335(13) . ?
N5 C29 1.363(12) . ?
N6 C34 1.325(11) . ?
N6 C38 1.333(11) . ?
N7 C43 1.342(12) . ?
N7 C47 1.344(13) . ?
N8 C52 1.346(11) . ?
N8 C48 1.349(11) . ?
N9 C61 1.323(10) . ?
N9 C57 1.347(10) . ?
N10 C66 1.357(11) . ?
N10 C70 1.376(12) . ?
N11 C71 1.349(11) . ?
N11 C75 1.372(11) . ?
N12 C82 1.346(9) 2_655 ?
N12 C82 1.346(9) . ?
N13 C87 1.321(12) . ?
N13 C83 1.385(12) . ?
N14 C92 1.333(11) 2_655 ?
N14 C92 1.333(11) . ?
C1 C2 1.430(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(16) . ?
C4 C6 1.484(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.498(17) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.471(16) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C11 1.464(15) . ?
C10 C11 1.422(13) . ?
C10 C11 1.422(13) 2 ?
C10 H10 0.9500 . ?
C11 C12 1.393(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.359(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.357(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.432(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(15) . ?
C16 C18 1.444(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.437(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.491(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C95 1.471(17) . ?
C22 C95 1.390(15) . ?
C22 H22 0.9500 . ?
C23 C95 1.371(14) 2 ?
C23 C95 1.371(14) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.368(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(12) . ?
C28 C30 1.544(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.530(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.540(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C35 1.488(12) . ?
C34 C35 1.380(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(12) . ?
C36 C37 1.345(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.408(11) . ?
C37 C39 1.479(13) . ?
C38 H38 0.9500 . ?
C40 C41 1.546(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.511(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C44 1.496(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.385(12) 2 ?
C43 H43 0.9500 . ?
C44 C45 1.433(14) . ?
C45 C46 1.387(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.358(13) 2 ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.361(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.365(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.336(13) . ?
C51 C53 1.528(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.527(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.548(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C58 1.497(11) . ?
C57 C58 1.396(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.412(12) . ?
C59 C60 1.373(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.401(12) . ?
C60 C62 1.513(13) . ?
C61 H61 0.9500 . ?
C63 C64 1.528(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.549(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C67 1.528(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.369(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.361(13) . ?
C68 C69 1.349(14) . ?
C68 H68 0.9500 . ?
C69 C70 1.381(14) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.358(13) . ?
C71 H71 0.9500 . ?
C72 C73 1.379(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.380(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.360(12) . ?
C74 C76 1.543(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.508(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.527(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C81 1.507(12) . ?
C80 C81 1.381(10) 2_655 ?
C80 C81 1.382(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.358(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.375(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.350(16) . ?
C84 H84 0.9500 . ?
C85 C86 1.362(14) . ?
C85 H85 0.9500 . ?
C86 C87 1.376(14) . ?
C86 C88 1.514(15) . ?
C87 H87 0.9500 . ?
C88 C89 1.512(15) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.538(17) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C93 1.511(16) . ?
C92 C93 1.387(13) . ?
C92 H92 0.9500 . ?
C93 C94 1.379(12) . ?
C94 H94 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B H1B 0.9500 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N16 O26 1.09(2) . ?
N16 O25 1.193(10) . ?
N16 O20 1.208(10) . ?
O25 O26 1.77(4) . ?
N18 O21 1.221(10) . ?
N18 O17 1.227(9) . ?
N18 O23 1.230(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 5.0(15) . . . . ?
Pd1 N1 C1 C2 -177.1(8) . . . . ?
N1 C1 C2 C3 -2.4(19) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 3.0(18) . . . . ?
C2 C3 C4 C6 -177.0(12) . . . . ?
C1 N1 C5 C4 -3.9(16) . . . . ?
Pd1 N1 C5 C4 178.4(8) . . . . ?
C3 C4 C5 N1 -0.3(17) . . . . ?
C6 C4 C5 N1 179.6(10) . . . . ?
C5 C4 C6 C7 -106.0(14) . . . . ?
C3 C4 C6 C7 73.9(15) . . . . ?
C4 C6 C7 C8 60.5(16) . . . . ?
C6 C7 C8 O1 73.4(14) . . . . ?
C9 O1 C8 C7 -150.4(10) . . . . ?
C8 O1 C9 O2 -0.8(14) . . . . ?
C8 O1 C9 C11 -178.6(8) . . . . ?
C11 C10 C11 C12 0.7(5) 2 . . . ?
C11 C10 C11 C9 -177.7(10) 2 . . . ?
O2 C9 C11 C12 15.5(14) . . . . ?
O1 C9 C11 C12 -166.7(8) . . . . ?
O2 C9 C11 C10 -166.1(9) . . . . ?
O1 C9 C11 C10 11.7(12) . . . . ?
C12 N2 C12 C11 0.8(6) 2 . . . ?
Pd2 N2 C12 C11 -179.2(6) . . . . ?
C10 C11 C12 N2 -1.6(12) . . . . ?
C9 C11 C12 N2 177.0(7) . . . . ?
C17 N3 C13 C14 1.6(15) . . . . ?
Pd1 N3 C13 C14 175.6(8) . . . . ?
N3 C13 C14 C15 0.2(17) . . . . ?
C13 C14 C15 C16 -1.1(17) . . . . ?
C14 C15 C16 C17 0.3(16) . . . . ?
C14 C15 C16 C18 178.0(11) . . . . ?
C13 N3 C17 C16 -2.7(15) . . . . ?
Pd1 N3 C17 C16 -176.0(8) . . . . ?
C15 C16 C17 N3 1.8(16) . . . . ?
C18 C16 C17 N3 -175.9(11) . . . . ?
C17 C16 C18 C19 106.9(16) . . . . ?
C15 C16 C18 C19 -70.6(18) . . . . ?
C16 C18 C19 C20 164.7(13) . . . . ?
C18 C19 C20 O3 60.8(17) . . . . ?
C21 O3 C20 C19 -176.9(13) . . . . ?
C20 O3 C21 O4 5(2) . . . . ?
C20 O3 C21 C95 179.6(12) . . . . ?
C22 N4 C22 C95 0.4(8) 2 . . . ?
Pd2 N4 C22 C95 -179.6(8) . . . . ?
C29 N5 C25 C26 5.4(17) . . . . ?
Pd1 N5 C25 C26 -174.8(9) . . . . ?
N5 C25 C26 C27 -2.0(18) . . . . ?
C25 C26 C27 C28 -2.9(18) . . . . ?
C26 C27 C28 C29 4.3(17) . . . . ?
C26 C27 C28 C30 -179.2(11) . . . . ?
C25 N5 C29 C28 -4.0(16) . . . . ?
Pd1 N5 C29 C28 176.3(8) . . . . ?
C27 C28 C29 N5 -0.9(16) . . . . ?
C30 C28 C29 N5 -177.5(10) . . . . ?
C27 C28 C30 C31 58.9(14) . . . . ?
C29 C28 C30 C31 -124.6(10) . . . . ?
C28 C30 C31 C32 -172.5(8) . . . . ?
C33 O5 C32 C31 176.3(9) . . . . ?
C30 C31 C32 O5 -64.3(10) . . . . ?
C32 O5 C33 O6 -0.3(15) . . . . ?
C32 O5 C33 C35 175.7(8) . . . . ?
C38 N6 C34 C35 0.5(13) . . . . ?
Pd2 N6 C34 C35 -174.6(7) . . . . ?
N6 C34 C35 C36 0.0(14) . . . . ?
N6 C34 C35 C33 -179.1(8) . . . . ?
O6 C33 C35 C34 177.9(10) . . . . ?
O5 C33 C35 C34 1.8(13) . . . . ?
O6 C33 C35 C36 -1.2(15) . . . . ?
O5 C33 C35 C36 -177.3(9) . . . . ?
C34 C35 C36 C37 -1.4(14) . . . . ?
C33 C35 C36 C37 177.7(9) . . . . ?
C35 C36 C37 C38 2.3(14) . . . . ?
C35 C36 C37 C39 -175.1(9) . . . . ?
C34 N6 C38 C37 0.4(13) . . . . ?
Pd2 N6 C38 C37 175.5(7) . . . . ?
C36 C37 C38 N6 -1.9(15) . . . . ?
C39 C37 C38 N6 175.7(9) . . . . ?
C40 O7 C39 O8 -0.1(15) . . . . ?
C40 O7 C39 C37 177.4(8) . . . . ?
C36 C37 C39 O8 159.1(11) . . . . ?
C38 C37 C39 O8 -18.4(16) . . . . ?
C36 C37 C39 O7 -18.4(14) . . . . ?
C38 C37 C39 O7 164.1(9) . . . . ?
C39 O7 C40 C41 156.2(8) . . . . ?
O7 C40 C41 C42 -63.3(10) . . . . ?
C40 C41 C42 C44 -69.4(11) . . . . ?
C47 N7 C43 C44 -0.4(15) . . . 2 ?
Pd1 N7 C43 C44 175.8(8) . . . 2 ?
C41 C42 C44 C43 89.6(12) . . . 2 ?
C41 C42 C44 C45 -88.2(12) . . . . ?
C43 C44 C45 C46 2.3(15) 2 . . . ?
C42 C44 C45 C46 -179.8(10) . . . . ?
C44 C45 C46 C47 -0.5(16) . . . 2 ?
C43 N7 C47 C46 2.6(17) . . . 2 ?
Pd1 N7 C47 C46 -173.7(9) . . . 2 ?
C52 N8 C48 C49 -0.8(14) . . . . ?
Pd3 N8 C48 C49 179.8(8) . . . . ?
N8 C48 C49 C50 -0.8(16) . . . . ?
C48 C49 C50 C51 2.0(17) . . . . ?
C49 C50 C51 C52 -1.5(16) . . . . ?
C49 C50 C51 C53 -177.3(10) . . . . ?
C50 C51 C52 N8 -0.1(15) . . . . ?
C53 C51 C52 N8 175.6(9) . . . . ?
C48 N8 C52 C51 1.3(15) . . . . ?
Pd3 N8 C52 C51 -179.3(8) . . . . ?
C52 C51 C53 C54 -114.2(10) . . . . ?
C50 C51 C53 C54 61.3(13) . . . . ?
C51 C53 C54 C55 -173.2(8) . . . . ?
C56 O9 C55 C54 -169.9(8) . . . . ?
C53 C54 C55 O9 -69.4(11) . . . . ?
C55 O9 C56 O10 1.0(15) . . . . ?
C55 O9 C56 C58 178.4(8) . . . . ?
C61 N9 C57 C58 -0.6(12) . . . . ?
Pd4 N9 C57 C58 179.5(6) . . . . ?
N9 C57 C58 C59 1.8(13) . . . . ?
N9 C57 C58 C56 -179.7(8) . . . . ?
O10 C56 C58 C57 171.4(10) . . . . ?
O9 C56 C58 C57 -6.0(13) . . . . ?
O10 C56 C58 C59 -10.0(15) . . . . ?
O9 C56 C58 C59 172.5(8) . . . . ?
C57 C58 C59 C60 -2.9(13) . . . . ?
C56 C58 C59 C60 178.6(9) . . . . ?
C58 C59 C60 C61 3.0(14) . . . . ?
C58 C59 C60 C62 -179.6(9) . . . . ?
C57 N9 C61 C60 0.7(12) . . . . ?
Pd4 N9 C61 C60 -179.4(6) . . . . ?
C59 C60 C61 N9 -1.9(14) . . . . ?
C62 C60 C61 N9 -179.4(8) . . . . ?
C63 O12 C62 O11 -0.9(17) . . . . ?
C63 O12 C62 C60 178.7(8) . . . . ?
C59 C60 C62 O11 166.3(11) . . . . ?
C61 C60 C62 O11 -16.2(16) . . . . ?
C59 C60 C62 O12 -13.4(14) . . . . ?
C61 C60 C62 O12 164.1(8) . . . . ?
C62 O12 C63 C64 143.1(9) . . . . ?
O12 C63 C64 C65 -67.3(10) . . . . ?
C63 C64 C65 C67 -69.3(11) . . . . ?
C70 N10 C66 C67 1.3(14) . . . . ?
Pd3 N10 C66 C67 -179.7(7) 2_655 . . . ?
N10 C66 C67 C68 -0.1(15) . . . . ?
N10 C66 C67 C65 -178.4(9) . . . . ?
C64 C65 C67 C68 -66.3(13) . . . . ?
C64 C65 C67 C66 111.9(10) . . . . ?
C66 C67 C68 C69 -1.7(16) . . . . ?
C65 C67 C68 C69 176.6(10) . . . . ?
C67 C68 C69 C70 2.3(17) . . . . ?
C66 N10 C70 C69 -0.6(14) . . . . ?
Pd3 N10 C70 C69 -179.7(8) 2_655 . . . ?
C68 C69 C70 N10 -1.1(16) . . . . ?
C75 N11 C71 C72 -1.7(11) . . . . ?
Pd3 N11 C71 C72 -178.0(6) . . . . ?
N11 C71 C72 C73 1.1(13) . . . . ?
C71 C72 C73 C74 -0.3(13) . . . . ?
C72 C73 C74 C75 0.2(13) . . . . ?
C72 C73 C74 C76 179.8(8) . . . . ?
C73 C74 C75 N11 -0.9(13) . . . . ?
C76 C74 C75 N11 179.5(8) . . . . ?
C71 N11 C75 C74 1.6(11) . . . . ?
Pd3 N11 C75 C74 177.8(6) . . . . ?
C75 C74 C76 C77 -108.3(10) . . . . ?
C73 C74 C76 C77 72.1(11) . . . . ?
C74 C76 C77 C78 72.7(10) . . . . ?
C79 O14 C78 C77 -132.5(8) . . . . ?
C76 C77 C78 O14 68.3(10) . . . . ?
C78 O14 C79 O13 -0.1(13) . . . . ?
C78 O14 C79 C81 178.8(7) . . . . ?
C81 C80 C81 C82 0.0(5) 2_655 . . . ?
C81 C80 C81 C79 -178.7(9) 2_655 . . . ?
O13 C79 C81 C82 7.2(13) . . . . ?
O14 C79 C81 C82 -171.8(7) . . . . ?
O13 C79 C81 C80 -174.1(8) . . . . ?
O14 C79 C81 C80 6.9(11) . . . . ?
C82 N12 C82 C81 0.0(5) 2_655 . . . ?
Pd4 N12 C82 C81 -180.0(5) . . . . ?
C80 C81 C82 N12 0.0(10) . . . . ?
C79 C81 C82 N12 178.8(7) . . . . ?
C87 N13 C83 C84 1.2(15) . . . . ?
Pd3 N13 C83 C84 -179.5(9) . . . . ?
N13 C83 C84 C85 -0.5(19) . . . . ?
C83 C84 C85 C86 -1(2) . . . . ?
C84 C85 C86 C87 2.5(19) . . . . ?
C84 C85 C86 C88 178.6(12) . . . . ?
C83 N13 C87 C86 -0.1(15) . . . . ?
Pd3 N13 C87 C86 -179.3(8) . . . . ?
C85 C86 C87 N13 -1.8(17) . . . . ?
C88 C86 C87 N13 -177.9(10) . . . . ?
C85 C86 C88 C89 -66.2(16) . . . . ?
C87 C86 C88 C89 109.7(12) . . . . ?
C86 C88 C89 C90 171.7(10) . . . . ?
C91 O15 C90 C89 170.8(11) . . . . ?
C88 C89 C90 O15 69.4(13) . . . . ?
C90 O15 C91 O16 1(2) . . . . ?
C90 O15 C91 C93 -175.6(11) . . . . ?
C92 N14 C92 C93 -0.5(7) 2_655 . . . ?
Pd4 N14 C92 C93 179.5(7) . . . . ?
N14 C92 C93 C94 0.9(13) . . . . ?
N14 C92 C93 C91 -179.4(9) . . . . ?
O16 C91 C93 C94 11.4(19) . . . . ?
O15 C91 C93 C94 -171.6(9) . . . . ?
O16 C91 C93 C92 -168.2(12) . . . . ?
O15 C91 C93 C92 8.7(17) . . . . ?
C92 C93 C94 C93 -0.4(6) . . . 2_655 ?
C91 C93 C94 C93 179.9(12) . . . 2_655 ?
C6B C1B C2B C3B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C8B C7B C12B C11B 0.0 . . . . ?
C95 C23 C95 C22 0.3(7) 2 . . . ?
C95 C23 C95 C21 177.7(13) 2 . . . ?
N4 C22 C95 C23 -0.7(15) . . . . ?
N4 C22 C95 C21 -177.9(11) . . . . ?
O4 C21 C95 C23 -13(2) . . . . ?
O3 C21 C95 C23 172.5(11) . . . . ?
O4 C21 C95 C22 164.5(14) . . . . ?
O3 C21 C95 C22 -10.2(19) . . . . ?
O20 N16 O25 O26 179(7) . . . . ?
O20 N16 O26 O25 -179(8) . . . . ?
