#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:52:46 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572013.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_1572013
loop_
_publ_author_name
'Sharma, Shruti'
'Krishnaswamy, Shobhana'
'Prusty, Soumyakanta'
'Chand, Dillip Kumar'
_publ_section_title
;
 A pair of conjoined trinuclear sub-frameworks in a pentanuclear
 double-cavity discrete coordination cage.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11287
_journal_page_last               11301
_journal_paper_doi               10.1039/d4sc01078g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C148 H128 N24 O62 Pd4 S6'
_chemical_formula_weight         3852.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-17 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                106.49(6)
_cell_angle_beta                 91.26(7)
_cell_angle_gamma                105.90(4)
_cell_formula_units_Z            2
_cell_length_a                   18.26(2)
_cell_length_b                   21.68(2)
_cell_length_c                   30.26(4)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.92
_cell_volume                     10982(2)
_computing_cell_refinement       'Bruker, Apex III 2016'
_computing_data_collection       'Bruker, Apex III 2016'
_computing_data_reduction        'Bruker, SAINT 2016'
_computing_molecular_graphics    'ORTEP, (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXL-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1370
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            231362
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        21.041
_diffrn_reflns_theta_max         21.041
_diffrn_reflns_theta_min         2.881
_diffrn_source                   'FINE focus sealed tube'
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2150
_refine_ls_number_reflns         231362
_refine_ls_number_restraints     834
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1150P)²+75.8764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                130688
_reflns_number_total             231362
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01078g2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1572011--1572013.cif.'
_cod_original_cell_volume        10983(25)
_cod_database_code               1572013
_shelx_shelxl_version_number     2019/3
_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   0.915
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.75911(11) 0.68724(9) 0.35845(5) 0.0916(6) Uani 1 1 d . . . . .
Pd2 Pd 0.75594(9) 0.68304(7) 0.57911(5) 0.0634(5) Uani 1 1 d . . . . .
Pd3 Pd 0.74562(8) 1.00796(6) 1.07717(4) 0.0478(4) Uani 1 1 d . . . . .
Pd4 Pd 0.77997(8) 0.30501(6) 0.91903(5) 0.0571(4) Uani 1 1 d . . . . .
N1 N 0.8614(11) 0.6691(9) 0.3554(6) 0.096(6) Uani 1 1 d D . . . .
C1 C 0.9073(18) 0.6902(14) 0.3257(9) 0.132(10) Uani 1 1 d D . . . .
H1 H 0.889091 0.708299 0.304388 0.158 Uiso 1 1 calc R U . . .
C2 C 0.9828(18) 0.6857(14) 0.3260(9) 0.126(9) Uani 1 1 d D . . . .
H2 H 1.015940 0.704773 0.306881 0.151 Uiso 1 1 calc R U . . .
C3 C 1.0075(19) 0.6557(17) 0.3521(10) 0.155(12) Uani 1 1 d D . . . .
H3 H 1.056098 0.648891 0.349354 0.186 Uiso 1 1 calc R U . . .
C4 C 0.9628(18) 0.6339(15) 0.3839(10) 0.131(10) Uani 1 1 d D . . . .
C5 C 0.8888(14) 0.6400(11) 0.3840(7) 0.097(7) Uani 1 1 d D . . . .
H5 H 0.856707 0.623447 0.404458 0.116 Uiso 1 1 calc R U . . .
C6 C 0.9878(18) 0.6040(17) 0.4153(9) 0.157(13) Uani 1 1 d . . . . .
H6A H 0.976188 0.555470 0.400083 0.189 Uiso 1 1 calc R U . . .
H6B H 1.043574 0.622396 0.422396 0.189 Uiso 1 1 calc R U . . .
C7 C 0.979(2) 0.5914(19) 0.4900(10) 0.153(13) Uani 1 1 d . . . . .
C8 C 0.8841(14) 0.6349(11) 0.5378(7) 0.078(6) Uani 1 1 d . . . . .
H8 H 0.869200 0.648990 0.513305 0.093 Uiso 1 1 calc R U . . .
C9 C 0.9415(16) 0.6062(13) 0.5320(9) 0.102(8) Uani 1 1 d . . . . .
C10 C 0.9616(17) 0.5843(13) 0.5693(9) 0.116(9) Uani 1 1 d . . . . .
H10 H 1.000578 0.563310 0.567676 0.140 Uiso 1 1 calc R U . . .
C11 C 0.9235(13) 0.5943(10) 0.6070(9) 0.076(6) Uani 1 1 d . . . . .
C12 C 0.8657(13) 0.6220(9) 0.6088(7) 0.072(6) Uani 1 1 d . . . . .
H12 H 0.837630 0.625596 0.634609 0.087 Uiso 1 1 calc R U . . .
C13 C 0.9420(17) 0.5706(11) 0.6468(9) 0.084(7) Uani 1 1 d . . . . .
C14 C 0.9042(14) 0.5376(15) 0.7091(9) 0.092(7) Uani 1 1 d . . . . .
C15 C 0.9332(13) 0.5736(11) 0.7531(10) 0.093(7) Uani 1 1 d . . . . .
H15 H 0.950332 0.620863 0.761517 0.111 Uiso 1 1 calc R U . . .
C16 C 0.9379(14) 0.5406(14) 0.7864(9) 0.103(8) Uani 1 1 d . . . . .
H16 H 0.958773 0.565104 0.817076 0.123 Uiso 1 1 calc R U . . .
C17 C 0.9112(14) 0.4718(14) 0.7729(9) 0.086(7) Uani 1 1 d . . . . .
C18 C 0.8826(12) 0.4347(12) 0.7274(9) 0.082(6) Uani 1 1 d . . . . .
H18 H 0.864937 0.387503 0.718757 0.099 Uiso 1 1 calc R U . . .
C19 C 0.8805(12) 0.4675(13) 0.6952(8) 0.084(7) Uani 1 1 d . . . . .
H19 H 0.863267 0.443073 0.664015 0.101 Uiso 1 1 calc R U . . .
C20 C 0.9601(15) 0.4002(12) 0.8000(8) 0.085(7) Uani 1 1 d . U . . .
C21 C 0.8832(11) 0.3460(9) 0.8538(6) 0.055(5) Uani 1 1 d . . . . .
H21 H 0.855274 0.377253 0.856787 0.066 Uiso 1 1 calc R U . . .
C22 C 0.9410(11) 0.3505(10) 0.8253(6) 0.057(5) Uani 1 1 d . . . . .
C23 C 0.9802(11) 0.3027(11) 0.8212(7) 0.071(6) Uani 1 1 d . . . . .
H23 H 1.020969 0.302399 0.802874 0.085 Uiso 1 1 calc R U . . .
C24 C 0.9575(12) 0.2550(10) 0.8451(8) 0.069(6) Uani 1 1 d . . . . .
H24 H 0.983023 0.222081 0.842250 0.083 Uiso 1 1 calc R U . . .
C25 C 0.9012(12) 0.2554(9) 0.8713(7) 0.062(5) Uani 1 1 d . . . . .
H25 H 0.886787 0.222217 0.886369 0.074 Uiso 1 1 calc R U . . .
N4 N 0.6992(11) 0.5866(9) 0.3363(5) 0.095(6) Uani 1 1 d D U . . .
C26 C 0.6871(19) 0.5617(15) 0.2907(9) 0.174(13) Uani 1 1 d D U . . .
H26 H 0.704029 0.588276 0.271091 0.209 Uiso 1 1 calc R U . . .
C27 C 0.650(2) 0.4971(17) 0.2744(9) 0.218(17) Uani 1 1 d D U . . .
H27 H 0.651139 0.474208 0.243162 0.262 Uiso 1 1 calc R U . . .
C28 C 0.609(2) 0.4622(16) 0.3017(10) 0.191(15) Uani 1 1 d D U . . .
H28 H 0.578192 0.417552 0.288990 0.230 Uiso 1 1 calc R U . . .
C29 C 0.6149(15) 0.4951(13) 0.3487(8) 0.103(8) Uani 1 1 d D U . . .
C30 C 0.6574(14) 0.5567(12) 0.3628(8) 0.096(7) Uani 1 1 d D U . . .
H30 H 0.658265 0.581369 0.393999 0.115 Uiso 1 1 calc R U . . .
C31 C 0.5676(15) 0.4549(12) 0.3775(7) 0.120(9) Uani 1 1 d . . . . .
H31A H 0.513256 0.451201 0.372083 0.144 Uiso 1 1 calc R U . . .
H31B H 0.573480 0.409554 0.369572 0.144 Uiso 1 1 calc R U . . .
C32 C 0.5663(15) 0.4617(12) 0.4551(9) 0.096(8) Uani 1 1 d . U . . .
C33 C 0.6504(11) 0.5584(9) 0.5161(6) 0.069(6) Uani 1 1 d . U . . .
H33 H 0.663303 0.580663 0.493614 0.083 Uiso 1 1 calc R U . . .
C34 C 0.5977(12) 0.4961(10) 0.5035(6) 0.076(6) Uani 1 1 d . U . . .
C35 C 0.5767(13) 0.4636(11) 0.5368(8) 0.092(7) Uani 1 1 d . U . . .
H35 H 0.542623 0.419876 0.528725 0.111 Uiso 1 1 calc R U . . .
C36 C 0.6072(13) 0.4970(11) 0.5816(7) 0.084(6) Uani 1 1 d . U . . .
C37 C 0.6602(12) 0.5567(10) 0.5908(6) 0.074(6) Uani 1 1 d . U . . .
H37 H 0.682546 0.578218 0.621600 0.089 Uiso 1 1 calc R U . . .
C38 C 0.5890(17) 0.4618(13) 0.6174(9) 0.092(7) Uani 1 1 d . . . . .
C39 C 0.6390(16) 0.4433(13) 0.6804(9) 0.085(7) Uani 1 1 d . . . . .
C40 C 0.6003(14) 0.4566(11) 0.7188(10) 0.095(7) Uani 1 1 d . . . . .
H40 H 0.573698 0.489106 0.723784 0.114 Uiso 1 1 calc R U . . .
C41 C 0.6016(14) 0.4196(13) 0.7511(8) 0.086(7) Uani 1 1 d . . . . .
H41 H 0.575201 0.426652 0.777535 0.104 Uiso 1 1 calc R U . . .
C42 C 0.6405(14) 0.3756(13) 0.7428(8) 0.081(7) Uani 1 1 d . . . . .
C43 C 0.6780(13) 0.3606(12) 0.7036(10) 0.094(7) Uani 1 1 d . . . . .
H43 H 0.701976 0.326306 0.697669 0.113 Uiso 1 1 calc R U . . .
C44 C 0.6785(14) 0.4002(15) 0.6723(9) 0.104(8) Uani 1 1 d . . . . .
H44 H 0.706722 0.394948 0.646575 0.125 Uiso 1 1 calc R U . . .
C45 C 0.6171(13) 0.2758(13) 0.7616(8) 0.080(7) Uani 1 1 d . . . . .
C46 C 0.6803(10) 0.2799(9) 0.8355(6) 0.054(5) Uani 1 1 d . . . . .
H46 H 0.696731 0.327024 0.843145 0.065 Uiso 1 1 calc R U . . .
C47 C 0.6322(11) 0.2422(10) 0.7960(7) 0.066(5) Uani 1 1 d . . . . .
C48 C 0.6067(12) 0.1732(11) 0.7861(7) 0.079(6) Uani 1 1 d . . . . .
H48 H 0.572369 0.146594 0.759704 0.095 Uiso 1 1 calc R U . . .
C49 C 0.6319(13) 0.1451(11) 0.8152(9) 0.091(7) Uani 1 1 d . . . . .
H49 H 0.617122 0.098019 0.808096 0.109 Uiso 1 1 calc R U . . .
C50 C 0.6772(11) 0.1823(10) 0.8536(7) 0.074(6) Uani 1 1 d . . . . .
H50 H 0.691438 0.162163 0.874845 0.089 Uiso 1 1 calc R U . . .
C51 C 0.8136(18) 0.8227(14) 0.3490(9) 0.167(12) Uani 1 1 d . U . . .
H51 H 0.786108 0.800342 0.319553 0.200 Uiso 1 1 calc R U . . .
C52 C 0.850(2) 0.8875(14) 0.3570(10) 0.189(14) Uani 1 1 d . U . . .
H52 H 0.854950 0.908769 0.333683 0.227 Uiso 1 1 calc R U . . .
C53 C 0.8806(18) 0.9218(14) 0.4038(9) 0.154(11) Uani 1 1 d . U . . .
H53 H 0.905292 0.968332 0.412871 0.185 Uiso 1 1 calc R U . . .
C54 C 0.8747(17) 0.8888(13) 0.4343(8) 0.138(10) Uani 1 1 d . U . . .
C55 C 0.8458(14) 0.8211(12) 0.4223(7) 0.115(8) Uani 1 1 d . U . . .
H55 H 0.849326 0.798465 0.444208 0.138 Uiso 1 1 calc R U . . .
C56 C 0.9133(19) 0.9251(13) 0.4804(8) 0.175(13) Uani 1 1 d . U . . .
H56A H 0.968815 0.934237 0.479537 0.210 Uiso 1 1 calc R U . . .
H56B H 0.902157 0.968272 0.491353 0.210 Uiso 1 1 calc R U . . .
C57 C 0.917(2) 0.9171(14) 0.5561(9) 0.165(12) Uani 1 1 d D U . . .
C58 C 0.8522(11) 0.8124(9) 0.5725(6) 0.079(6) Uani 1 1 d . U . . .
H58 H 0.841011 0.791156 0.540404 0.095 Uiso 1 1 calc R U . . .
C59 C 0.8951(12) 0.8791(10) 0.5881(6) 0.089(7) Uani 1 1 d D U . . .
C60 C 0.9225(12) 0.9054(9) 0.6340(6) 0.080(6) Uani 1 1 d . U . . .
H60 H 0.957970 0.948426 0.644815 0.096 Uiso 1 1 calc R U . . .
C61 C 0.8996(11) 0.8707(9) 0.6637(6) 0.065(5) Uani 1 1 d . U . . .
C62 C 0.8519(10) 0.8061(8) 0.6464(6) 0.059(5) Uani 1 1 d . U . . .
H62 H 0.836821 0.781306 0.667283 0.071 Uiso 1 1 calc R U . . .
C63 C 0.9268(14) 0.9053(12) 0.7137(7) 0.071(6) Uani 1 1 d . . . . .
C64 C 0.8952(7) 0.9060(7) 0.7879(3) 0.064(5) Uani 1 1 d G . . . .
C65 C 0.9181(7) 0.8738(6) 0.8171(5) 0.071(6) Uani 1 1 d G . . . .
H65 H 0.930637 0.833611 0.804485 0.086 Uiso 1 1 calc R U . . .
C66 C 0.9224(7) 0.9012(8) 0.8649(5) 0.078(6) Uani 1 1 d G . . . .
H66 H 0.937863 0.879464 0.884601 0.094 Uiso 1 1 calc R U . . .
C67 C 0.9038(8) 0.9607(8) 0.8835(4) 0.076(6) Uani 1 1 d G . . . .
C68 C 0.8809(8) 0.9928(6) 0.8543(6) 0.088(7) Uani 1 1 d G . . . .
H68 H 0.868328 1.033073 0.866916 0.106 Uiso 1 1 calc R U . . .
C69 C 0.8766(7) 0.9655(7) 0.8065(6) 0.082(6) Uani 1 1 d G . . . .
H69 H 0.861101 0.987220 0.786799 0.099 Uiso 1 1 calc R U . . .
C70 C 0.9476(14) 1.0440(13) 0.9538(8) 0.081(6) Uani 1 1 d . . . . .
C71 C 0.8590(11) 1.0391(9) 1.0155(6) 0.052(5) Uani 1 1 d . . . . .
H71 H 0.829955 0.996132 0.996986 0.062 Uiso 1 1 calc R U . . .
C72 C 0.9240(12) 1.0717(10) 0.9992(7) 0.071(6) Uani 1 1 d . . . . .
C73 C 0.9679(12) 1.1343(12) 1.0273(9) 0.089(7) Uani 1 1 d . . . . .
H73 H 1.014114 1.157061 1.018495 0.107 Uiso 1 1 calc R U . . .
C74 C 0.9418(13) 1.1619(10) 1.0682(7) 0.079(6) Uani 1 1 d . . . . .
H74 H 0.968840 1.205241 1.087217 0.095 Uiso 1 1 calc R U . . .
C75 C 0.8758(13) 1.1261(10) 1.0816(7) 0.077(6) Uani 1 1 d . . . . .
H75 H 0.858377 1.145162 1.109796 0.093 Uiso 1 1 calc R U . . .
N10 N 0.6605(11) 0.7087(8) 0.3599(6) 0.088(5) Uani 1 1 d D . . . .
C76 C 0.6257(15) 0.7064(14) 0.3179(9) 0.125(9) Uani 1 1 d D . . . .
H76 H 0.650963 0.697220 0.291123 0.150 Uiso 1 1 calc R U . . .
C77 C 0.5564(15) 0.7170(12) 0.3146(8) 0.106(8) Uani 1 1 d D . . . .
H77 H 0.533712 0.714993 0.285809 0.128 Uiso 1 1 calc R U . . .
C78 C 0.5194(14) 0.7307(12) 0.3540(7) 0.108(8) Uani 1 1 d D . . . .
H78 H 0.474167 0.743252 0.352782 0.130 Uiso 1 1 calc R U . . .
C79 C 0.5486(13) 0.7262(11) 0.3955(7) 0.086(6) Uani 1 1 d D . . . .
C80 C 0.6216(14) 0.7189(11) 0.3957(7) 0.097(7) Uani 1 1 d D . . . .
H80 H 0.645457 0.721384 0.424326 0.117 Uiso 1 1 calc R U . . .
C81 C 0.5065(16) 0.7397(14) 0.4357(8) 0.130(10) Uani 1 1 d . . . . .
H81A H 0.501951 0.785476 0.442989 0.157 Uiso 1 1 calc R U . . .
H81B H 0.454809 0.708144 0.428982 0.157 Uiso 1 1 calc R U . . .
C82 C 0.5133(18) 0.7502(14) 0.5168(9) 0.109(8) Uani 1 1 d . . . . .
N11 N 0.6668(8) 0.7208(7) 0.5854(5) 0.060(4) Uani 1 1 d D . . . .
C83 C 0.6242(11) 0.7209(9) 0.5496(6) 0.065(5) Uani 1 1 d D . . . .
H83 H 0.636684 0.703313 0.519606 0.078 Uiso 1 1 calc R U . . .
C84 C 0.5624(11) 0.7456(11) 0.5546(6) 0.075(6) Uani 1 1 d D . . . .
C85 C 0.5437(13) 0.7725(12) 0.5991(6) 0.095(7) Uani 1 1 d D . . . .
H85 H 0.501183 0.789307 0.603251 0.114 Uiso 1 1 calc R U . . .
C86 C 0.5890(13) 0.7739(12) 0.6370(7) 0.087(6) Uani 1 1 d D . . . .
C87 C 0.6480(12) 0.7459(10) 0.6287(6) 0.075(6) Uani 1 1 d D . . . .
H87 H 0.676805 0.743979 0.654152 0.090 Uiso 1 1 calc R U . . .
C88 C 0.5789(19) 0.8070(15) 0.6828(10) 0.117(9) Uani 1 1 d . . . . .
C89 C 0.6240(9) 0.8354(9) 0.7600(4) 0.096(7) Uani 1 1 d G U . . .
C90 C 0.5795(9) 0.8032(7) 0.7882(5) 0.110(7) Uani 1 1 d G U . . .
H90 H 0.547536 0.758893 0.775500 0.132 Uiso 1 1 calc R U . . .
C91 C 0.5821(8) 0.8365(8) 0.8351(5) 0.108(7) Uani 1 1 d G U . . .
H91 H 0.551965 0.814677 0.854082 0.129 Uiso 1 1 calc R U . . .
C92 C 0.6293(9) 0.9020(8) 0.8538(4) 0.091(7) Uani 1 1 d G U . . .
C93 C 0.6739(8) 0.9342(7) 0.8257(6) 0.132(9) Uani 1 1 d G U . . .
H93 H 0.705819 0.978509 0.838340 0.159 Uiso 1 1 calc R U . . .
C94 C 0.6712(8) 0.9009(9) 0.7788(5) 0.114(8) Uani 1 1 d G U . . .
H94 H 0.701392 0.922726 0.759758 0.136 Uiso 1 1 calc R U . . .
C95 C 0.5920(16) 0.9723(14) 0.9136(8) 0.108(9) Uani 1 1 d . . . . .
C96 C 0.6574(9) 0.9947(8) 0.9919(6) 0.054(5) Uani 1 1 d . U . . .
H96 H 0.682268 0.962164 0.979064 0.065 Uiso 1 1 calc R U . . .
C97 C 0.6053(11) 1.0066(10) 0.9627(7) 0.070(5) Uani 1 1 d . U . . .
C98 C 0.5705(12) 1.0547(10) 0.9836(8) 0.083(6) Uani 1 1 d . U . . .
H98 H 0.534145 1.063945 0.966029 0.100 Uiso 1 1 calc R U . . .
C99 C 0.5882(11) 1.0884(9) 1.0290(7) 0.073(6) Uani 1 1 d . U . . .
H99 H 0.564918 1.121920 1.042580 0.088 Uiso 1 1 calc R U . . .
C100 C 0.6377(10) 1.0755(8) 1.0550(6) 0.054(5) Uani 1 1 d . U . . .
H100 H 0.648751 1.099713 1.086705 0.065 Uiso 1 1 calc R U . . .
C101 C 0.8441(10) 1.0382(8) 1.1613(7) 0.057(5) Uani 1 1 d . . . . .
H101 H 0.828096 1.077223 1.168837 0.068 Uiso 1 1 calc R U . . .
C102 C 0.8931(11) 1.0302(9) 1.1920(7) 0.073(6) Uani 1 1 d . . . . .
H102 H 0.910520 1.063154 1.220812 0.088 Uiso 1 1 calc R U . . .
C103 C 0.9174(11) 0.9728(10) 1.1804(7) 0.076(6) Uani 1 1 d . . . . .
H103 H 0.950782 0.966224 1.201563 0.091 Uiso 1 1 calc R U . . .
C104 C 0.8922(9) 0.9254(8) 1.1375(7) 0.049(5) Uani 1 1 d . . . . .
C105 C 0.8413(9) 0.9356(8) 1.1086(6) 0.045(4) Uani 1 1 d . . . . .
H105 H 0.821669 0.903287 1.079758 0.054 Uiso 1 1 calc R U . . .
C106 C 0.9166(12) 0.8636(8) 1.1250(7) 0.058(5) Uani 1 1 d . . . . .
C107 C 0.8820(6) 0.7552(4) 1.0733(5) 0.059(5) Uani 1 1 d G . . . .
C108 C 0.9010(7) 0.7318(6) 1.0286(5) 0.068(5) Uani 1 1 d G . . . .
H108 H 0.909663 0.759879 1.009467 0.082 Uiso 1 1 calc R U . . .
C109 C 0.9071(7) 0.6669(6) 1.0123(3) 0.068(5) Uani 1 1 d G . . . .
H109 H 0.919890 0.651022 0.982085 0.081 Uiso 1 1 calc R U . . .
C110 C 0.8942(6) 0.6253(4) 1.0406(4) 0.046(4) Uani 1 1 d G . . . .
C111 C 0.8752(6) 0.6487(6) 1.0853(4) 0.057(5) Uani 1 1 d G . . . .
H111 H 0.866516 0.620631 1.104452 0.068 Uiso 1 1 calc R U . . .
C112 C 0.8691(6) 0.7137(6) 1.1016(4) 0.058(5) Uani 1 1 d G . . . .
H112 H 0.856289 0.729488 1.131834 0.069 Uiso 1 1 calc R U . . .
C113 C 0.9358(11) 0.5352(10) 1.0452(8) 0.073(6) Uani 1 1 d . . . . .
C114 C 0.8727(10) 0.4237(9) 0.9888(6) 0.052(5) Uani 1 1 d . . . . .
H114 H 0.851002 0.444848 0.971094 0.062 Uiso 1 1 calc R U . . .
C115 C 0.9204(11) 0.4626(9) 1.0277(6) 0.056(5) Uani 1 1 d . . . . .
C116 C 0.9548(11) 0.4329(10) 1.0539(7) 0.075(6) Uani 1 1 d . . . . .
H116 H 0.987808 0.458427 1.081100 0.090 Uiso 1 1 calc R U . . .
C117 C 0.9379(13) 0.3637(12) 1.0378(9) 0.090(7) Uani 1 1 d . . . . .
H117 H 0.959979 0.341000 1.054045 0.108 Uiso 1 1 calc R U . . .
C118 C 0.8880(12) 0.3270(10) 0.9973(7) 0.065(5) Uani 1 1 d . . . . .
H118 H 0.877412 0.280050 0.986061 0.077 Uiso 1 1 calc R U . . .
C119 C 0.6074(13) 0.9696(10) 1.1239(7) 0.073(6) Uani 1 1 d . . . . .
H119 H 0.616431 1.016275 1.136346 0.087 Uiso 1 1 calc R U . . .
C120 C 0.5466(13) 0.9292(11) 1.1349(8) 0.087(7) Uani 1 1 d . . . . .
H120 H 0.513135 0.947494 1.154088 0.105 Uiso 1 1 calc R U . . .
C121 C 0.5328(12) 0.8616(11) 1.1185(7) 0.083(6) Uani 1 1 d . . . . .
H121 H 0.490132 0.832872 1.126574 0.100 Uiso 1 1 calc R U . . .
C122 C 0.5811(11) 0.8353(10) 1.0901(6) 0.056(5) Uani 1 1 d . . . . .
C123 C 0.6402(10) 0.8788(9) 1.0792(6) 0.050(5) Uani 1 1 d . . . . .
H123 H 0.672440 0.861140 1.058663 0.060 Uiso 1 1 calc R U . . .
C124 C 0.5668(14) 0.7619(9) 1.0740(6) 0.056(5) Uani 1 1 d . . . . .
C125 C 0.6286(8) 0.6802(5) 1.0477(5) 0.059(5) Uani 1 1 d G . . . .
C126 C 0.5842(7) 0.6350(7) 1.0077(4) 0.067(5) Uani 1 1 d G . . . .
H126 H 0.552445 0.649138 0.990342 0.080 Uiso 1 1 calc R U . . .
C127 C 0.5866(7) 0.5688(6) 0.9935(4) 0.060(5) Uani 1 1 d G . . . .
H127 H 0.556585 0.538186 0.966442 0.073 Uiso 1 1 calc R U . . .
C128 C 0.6336(8) 0.5478(5) 1.0192(5) 0.067(5) Uani 1 1 d G . . . .
C129 C 0.6780(6) 0.5930(7) 1.0592(4) 0.066(5) Uani 1 1 d G . . . .
H129 H 0.709737 0.578865 1.076637 0.079 Uiso 1 1 calc R U . . .
C130 C 0.6755(7) 0.6592(6) 1.0735(4) 0.070(6) Uani 1 1 d G . . . .
H130 H 0.705598 0.689817 1.100538 0.084 Uiso 1 1 calc R U . . .
C131 C 0.6121(11) 0.4415(10) 1.0284(7) 0.059(5) Uani 1 1 d . . . . .
C132 C 0.6781(10) 0.3682(9) 0.9769(6) 0.048(4) Uani 1 1 d . . . . .
H132 H 0.698031 0.403432 0.964179 0.058 Uiso 1 1 calc R U . . .
C133 C 0.6299(9) 0.3774(8) 1.0101(7) 0.050(5) Uani 1 1 d . . . . .
C134 C 0.5998(11) 0.3263(10) 1.0287(7) 0.069(5) Uani 1 1 d . . . . .
H134 H 0.565290 0.330580 1.051212 0.083 Uiso 1 1 calc R U . . .
C135 C 0.6223(12) 0.2674(10) 1.0131(8) 0.075(6) Uani 1 1 d . . . . .
H135 H 0.603480 0.231779 1.025578 0.090 Uiso 1 1 calc R U . . .
C136 C 0.6698(11) 0.2621(10) 0.9809(7) 0.066(5) Uani 1 1 d . . . . .
H136 H 0.684184 0.222325 0.971049 0.079 Uiso 1 1 calc R U . . .
N2 N 0.8475(9) 0.6447(7) 0.5743(6) 0.065(4) Uani 1 1 d . . . . .
N3 N 0.8633(8) 0.3026(7) 0.8772(5) 0.053(4) Uani 1 1 d . . . . .
N5 N 0.6836(8) 0.5879(7) 0.5590(5) 0.064(4) Uani 1 1 d . . . . .
N6 N 0.7029(8) 0.2504(8) 0.8621(5) 0.059(4) Uani 1 1 d . . . . .
N7 N 0.8110(9) 0.7852(8) 0.3777(5) 0.084(5) Uani 1 1 d . U . . .
N8 N 0.8258(8) 0.7765(6) 0.6016(4) 0.058(4) Uani 1 1 d . U . . .
N9 N 0.8362(8) 1.0643(7) 1.0547(5) 0.048(4) Uani 1 1 d . . . . .
N12 N 0.6726(7) 1.0278(6) 1.0367(5) 0.052(4) Uani 1 1 d . U . . .
N13 N 0.8190(7) 0.9922(7) 1.1215(4) 0.045(3) Uani 1 1 d . . . . .
N14 N 0.8558(7) 0.3589(7) 0.9750(4) 0.046(3) Uani 1 1 d . . . . .
N15 N 0.6566(8) 0.9475(7) 1.0962(5) 0.055(4) Uani 1 1 d . . . . .
N16 N 0.6990(7) 0.3118(7) 0.9613(4) 0.047(4) Uani 1 1 d . . . . .
O1 O 0.9536(11) 0.6144(9) 0.4575(6) 0.132(6) Uani 1 1 d . . . . .
O2 O 1.0306(19) 0.5661(16) 0.4849(9) 0.230(15) Uani 1 1 d . . . . .
O3 O 0.8967(9) 0.5742(8) 0.6792(6) 0.094(5) Uani 1 1 d . . . . .
O4 O 0.9969(11) 0.5478(9) 0.6457(5) 0.118(6) Uani 1 1 d . . . . .
O5 O 0.9129(8) 0.4391(7) 0.8054(5) 0.083(4) Uani 1 1 d . U . . .
O6 O 1.0095(10) 0.4025(8) 0.7744(6) 0.100(5) Uani 1 1 d . U . . .
O7 O 0.5784(7) 0.4546(6) 1.0616(5) 0.069(4) Uani 1 1 d . . . . .
O8 O 0.6377(7) 0.4837(6) 1.0032(4) 0.058(3) Uani 1 1 d . . . . .
O9 O 0.5077(8) 0.7222(6) 1.0732(5) 0.076(4) Uani 1 1 d . . . . .
O10 O 0.6313(7) 0.7469(5) 1.0609(4) 0.064(3) Uani 1 1 d . . . . .
O11 O 0.5446(13) 0.9769(12) 0.8887(6) 0.173(10) Uani 1 1 d . . . . .
O12 O 0.6362(8) 0.9333(8) 0.8995(5) 0.091(5) Uani 1 1 d . . . . .
O13 O 0.5278(13) 0.8305(14) 0.6924(5) 0.186(11) Uani 1 1 d . . . . .
O14 O 0.6249(9) 0.8021(9) 0.7145(5) 0.111(6) Uani 1 1 d . . . . .
O15 O 0.4559(15) 0.7639(14) 0.5198(7) 0.194(12) Uani 1 1 d . . . . .
O16 O 0.5464(8) 0.7327(8) 0.4751(5) 0.100(5) Uani 1 1 d . . . . .
O17 O 0.9672(9) 0.8551(6) 1.1443(5) 0.099(6) Uani 1 1 d . . . . .
O18 O 0.8715(6) 0.8175(6) 1.0877(4) 0.062(3) Uani 1 1 d . . . . .
O19 O 0.9826(8) 0.5713(7) 1.0763(5) 0.085(4) Uani 1 1 d . . . . .
O20 O 0.8920(7) 0.5591(5) 1.0219(4) 0.064(3) Uani 1 1 d . . . . .
O21 O 0.9018(8) 0.9849(7) 0.9293(4) 0.078(4) Uani 1 1 d . . . . .
O22 O 1.0011(10) 1.0751(9) 0.9395(5) 0.131(7) Uani 1 1 d . . . . .
O23 O 0.8825(8) 0.8725(7) 0.7411(4) 0.078(4) Uani 1 1 d . . . . .
O24 O 0.9763(9) 0.9542(8) 0.7281(5) 0.103(5) Uani 1 1 d . . . . .
O25 O 0.9570(18) 0.9760(12) 0.5689(6) 0.282(18) Uani 1 1 d . U . . .
O26 O 0.8893(11) 0.8874(8) 0.5117(5) 0.133(6) Uani 1 1 d . U . . .
O27 O 0.5971(9) 0.4920(7) 0.4251(5) 0.101(5) Uani 1 1 d . . . . .
O28 O 0.5151(11) 0.4096(9) 0.4442(5) 0.127(6) Uani 1 1 d . . . . .
O29 O 0.6428(9) 0.4841(7) 0.6515(5) 0.098(5) Uani 1 1 d . . . . .
O30 O 0.5313(11) 0.4150(10) 0.6120(6) 0.153(9) Uani 1 1 d . . . . .
O31 O 0.6471(8) 0.3405(8) 0.7747(5) 0.085(4) Uani 1 1 d . . . . .
O32 O 0.5773(9) 0.2432(7) 0.7255(6) 0.099(5) Uani 1 1 d . . . . .
N17 N 0.216(2) 0.8682(12) 1.0547(10) 0.162(12) Uani 1 1 d D U . . .
O39 O 0.2215(15) 0.8568(11) 1.0105(8) 0.183(9) Uani 1 1 d D U . . .
O40 O 0.2219(18) 0.9213(13) 1.0754(8) 0.219(12) Uani 1 1 d D U . . .
O41 O 0.2056(12) 0.8235(11) 1.0646(7) 0.155(7) Uani 1 1 d D U . . .
N18 N 0.7985(18) 0.6996(16) 0.2237(11) 0.147(11) Uani 1 1 d . . . . .
O33 O 0.7667(19) 0.6867(16) 0.1873(10) 0.251(16) Uani 1 1 d . . . . .
O34 O 0.7626(12) 0.6854(13) 0.2526(6) 0.162(9) Uani 1 1 d . . . . .
O35 O 0.8663(15) 0.7388(13) 0.2299(8) 0.175(9) Uani 1 1 d . . . . .
N19 N -0.1298(17) 0.6976(13) 0.8762(10) 0.113(8) Uani 1 1 d . . . . .
O36 O -0.1044(14) 0.7245(13) 0.8474(9) 0.182(10) Uani 1 1 d . . . . .
O37 O -0.1975(14) 0.6748(9) 0.8697(7) 0.127(6) Uani 1 1 d . . . . .
O38 O -0.0896(17) 0.6909(14) 0.9019(9) 0.242(19) Uani 1 1 d . . . . .
N20 N 0.5436(13) 0.7978(13) 0.9575(11) 0.115(9) Uani 1 1 d D U . . .
O42 O 0.5111(17) 0.7886(15) 0.9202(7) 0.223(15) Uani 1 1 d D U . . .
O43 O 0.5514(11) 0.8508(11) 0.9834(8) 0.151(8) Uani 1 1 d D U . . .
O44 O 0.5694(12) 0.7571(10) 0.9671(11) 0.223(13) Uani 1 1 d D U . . .
N21 N 0.7737(16) 0.6889(19) 0.4692(8) 0.154(14) Uani 1 1 d D U . . .
O50 O 0.7289(16) 0.720(2) 0.4770(9) 0.27(2) Uani 1 1 d D U . . .
O51 O 0.8410(12) 0.7155(8) 0.4739(5) 0.110(5) Uani 1 1 d D U . . .
O52 O 0.7554(18) 0.6259(16) 0.4569(7) 0.30(3) Uani 1 1 d D U . . .
N22 N 0.777(4) 0.434(6) 0.434(5) 0.56(3) Uani 1 1 d D U . . .
O55 O 0.713(3) 0.396(3) 0.441(2) 0.47(3) Uani 1 1 d D U . . .
O54 O 0.766(4) 0.476(4) 0.412(3) 0.62(4) Uani 1 1 d D U . . .
O56 O 0.844(3) 0.453(3) 0.449(3) 0.48(3) Uani 1 1 d D U . . .
N23 N 0.754(3) 0.428(3) 0.569(2) 0.38(3) Uani 1 1 d D U . . .
O57 O 0.696(2) 0.370(2) 0.5498(16) 0.337(19) Uani 1 1 d D U . . .
O58 O 0.766(2) 0.469(2) 0.5415(19) 0.39(2) Uani 1 1 d D U . . .
O59 O 0.817(2) 0.424(3) 0.5834(14) 0.38(2) Uani 1 1 d D U . . .
N24 N 0.793(3) 0.230(2) 0.7253(17) 0.29(2) Uani 1 1 d D . . . .
O60 O 0.794(2) 0.2809(17) 0.7395(16) 0.32(2) Uani 1 1 d D . . . .
O61 O 0.7960(13) 0.2085(13) 0.7678(10) 0.217(11) Uani 1 1 d D . . . .
O62 O 0.863(2) 0.234(2) 0.7165(13) 0.36(2) Uani 1 1 d D . . . .
S1 S 0.4472(6) 0.3433(5) 0.8409(3) 0.159(3) Uani 1 1 d . . . . .
O45 O 0.4803(16) 0.3116(13) 0.8005(8) 0.215(11) Uani 1 1 d . . . . .
C137 C 0.5135(13) 0.4095(11) 0.8799(6) 0.129(11) Uani 1 1 d . . . . .
H13A H 0.488686 0.428912 0.906058 0.193 Uiso 1 1 calc R U . . .
H13B H 0.553283 0.393667 0.890638 0.193 Uiso 1 1 calc R U . . .
H13C H 0.536114 0.443398 0.865040 0.193 Uiso 1 1 calc R U . . .
C138 C 0.4082(15) 0.4066(13) 0.8274(10) 0.140(10) Uani 1 1 d . . . . .
H13D H 0.385863 0.428141 0.854085 0.210 Uiso 1 1 calc R U . . .
H13E H 0.449042 0.440146 0.819913 0.210 Uiso 1 1 calc R U . . .
H13F H 0.369122 0.384810 0.801143 0.210 Uiso 1 1 calc R U . . .
S2 S 0.2845(8) 0.8229(6) 0.8050(5) 0.233(6) Uani 1 1 d . . . . .
O46 O 0.2728(11) 0.8742(8) 0.8425(5) 0.140(7) Uani 1 1 d . . . . .
C139 C 0.230(2) 0.835(2) 0.7562(12) 0.232(19) Uani 1 1 d . . . . .
H13G H 0.232406 0.801888 0.727318 0.347 Uiso 1 1 calc R U . . .
H13H H 0.176375 0.828209 0.762137 0.347 Uiso 1 1 calc R U . . .
H13I H 0.251354 0.879624 0.754088 0.347 Uiso 1 1 calc R U . . .
C140 C 0.393(2) 0.850(2) 0.7919(19) 0.30(3) Uani 1 1 d . . . . .
H14A H 0.401440 0.814928 0.766203 0.446 Uiso 1 1 calc R U . . .
H14B H 0.403530 0.891576 0.784053 0.446 Uiso 1 1 calc R U . . .
H14C H 0.426328 0.856225 0.819192 0.446 Uiso 1 1 calc R U . . .
S3 S 0.7715(9) 0.4692(5) 1.1222(3) 0.234(6) Uani 1 1 d D U . . .
O53 O 0.7783(9) 0.4926(7) 1.0843(5) 0.105(5) Uani 1 1 d . U . . .
C147 C 0.764(4) 0.3939(18) 1.1250(13) 0.31(3) Uani 1 1 d D U . . .
H14V H 0.759809 0.393381 1.156779 0.468 Uiso 1 1 calc R U . . .
H14W H 0.717929 0.362574 1.105612 0.468 Uiso 1 1 calc R U . . .
H14$ H 0.808240 0.380746 1.114080 0.468 Uiso 1 1 calc R U . . .
C148 C 0.786(3) 0.5258(17) 1.1792(12) 0.36(3) Uani 1 1 d D U . . .
H1A H 0.779184 0.500596 1.201450 0.539 Uiso 1 1 calc R U . . .
H1B H 0.837969 0.556108 1.184906 0.539 Uiso 1 1 calc R U . . .
H1C H 0.749842 0.551559 1.182460 0.539 Uiso 1 1 calc R U . . .
S4 S 0.7909(3) 0.6898(3) 0.7320(2) 0.0923(18) Uani 1 1 d . . . . .
O47 O 0.7508(8) 0.6806(7) 0.6860(4) 0.095(4) Uani 1 1 d . . . . .
C141 C 0.7521(12) 0.6094(11) 0.7425(7) 0.095(7) Uani 1 1 d . . . . .
H14D H 0.775359 0.610933 0.772121 0.143 Uiso 1 1 calc R U . . .
H14E H 0.697102 0.600018 0.743141 0.143 Uiso 1 1 calc R U . . .
H14F H 0.763045 0.574202 0.718035 0.143 Uiso 1 1 calc R U . . .
C142 C 0.7505(12) 0.7416(10) 0.7749(7) 0.096(7) Uani 1 1 d . . . . .
H14G H 0.775443 0.748616 0.805313 0.144 Uiso 1 1 calc R U . . .
H14H H 0.757966 0.784637 0.769229 0.144 Uiso 1 1 calc R U . . .
H14I H 0.696184 0.719805 0.773603 0.144 Uiso 1 1 calc R U . . .
S5 S 0.7930(3) 0.8370(2) 0.96693(16) 0.0639(14) Uani 1 1 d . . . . .
O48 O 0.7650(7) 0.8874(5) 1.0016(3) 0.067(3) Uani 1 1 d . . . . .
C143 C 0.7446(11) 0.8265(9) 0.9138(6) 0.070(5) Uani 1 1 d . . . . .
H14J H 0.760236 0.794077 0.889522 0.105 Uiso 1 1 calc R U . . .
H14K H 0.689833 0.810292 0.915009 0.105 Uiso 1 1 calc R U . . .
H14L H 0.756742 0.869239 0.907235 0.105 Uiso 1 1 calc R U . . .
C144 C 0.7403(12) 0.7576(8) 0.9739(6) 0.080(6) Uani 1 1 d . . . . .
H14M H 0.755033 0.721610 0.952433 0.121 Uiso 1 1 calc R U . . .
H14N H 0.751526 0.757756 1.005435 0.121 Uiso 1 1 calc R U . . .
H14O H 0.685824 0.750792 0.967694 0.121 Uiso 1 1 calc R U . . .
S6 S 0.8001(3) 0.5055(3) 0.89602(18) 0.0732(15) Uani 1 1 d . . . . .
O49 O 0.7709(7) 0.4370(5) 0.9024(4) 0.077(4) Uani 1 1 d . . . . .
C145 C 0.7501(12) 0.5554(8) 0.9298(6) 0.081(6) Uani 1 1 d . . . . .
H14P H 0.767196 0.600341 0.926756 0.121 Uiso 1 1 calc R U . . .
H14Q H 0.695745 0.536133 0.919669 0.121 Uiso 1 1 calc R U . . .
H14R H 0.759385 0.557701 0.962036 0.121 Uiso 1 1 calc R U . . .
C146 C 0.7600(12) 0.4998(9) 0.8422(6) 0.087(6) Uani 1 1 d . . . . .
H14S H 0.777432 0.543164 0.836671 0.131 Uiso 1 1 calc R U . . .
H14T H 0.775378 0.466551 0.818451 0.131 Uiso 1 1 calc R U . . .
H14U H 0.704598 0.486447 0.841258 0.131 Uiso 1 1 calc R U . . .
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 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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N10 Pd1 N7 87.7(7) . . ?
N10 Pd1 N1 177.0(7) . . ?
N7 Pd1 N1 90.1(7) . . ?
N10 Pd1 N4 88.9(7) . . ?
N7 Pd1 N4 176.1(7) . . ?
N1 Pd1 N4 93.2(8) . . ?
N8 Pd2 N11 88.8(6) . . ?
N8 Pd2 N5 177.6(6) . . ?
N11 Pd2 N5 90.6(6) . . ?
N8 Pd2 N2 90.9(6) . . ?
N11 Pd2 N2 178.7(6) . . ?
N5 Pd2 N2 89.6(6) . . ?
N15 Pd3 N12 89.1(5) . . ?
N15 Pd3 N9 176.5(6) . . ?
N12 Pd3 N9 91.0(5) . . ?
N15 Pd3 N13 90.6(5) . . ?
N12 Pd3 N13 176.6(6) . . ?
N9 Pd3 N13 89.5(5) . . ?
N16 Pd4 N3 177.4(6) . . ?
N16 Pd4 N14 86.7(5) . . ?
N3 Pd4 N14 91.9(5) . . ?
N16 Pd4 N6 93.3(5) . . ?
N3 Pd4 N6 88.0(5) . . ?
N14 Pd4 N6 179.9(7) . . ?
C1 N1 C5 118(2) . . ?
C1 N1 Pd1 118.4(18) . . ?
C5 N1 Pd1 123.8(16) . . ?
N1 C1 C2 120(3) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 121(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118(3) . . ?
C3 C4 C6 123(3) . . ?
C5 C4 C6 119(3) . . ?
N1 C5 C4 122(2) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
O1 C6 C4 114(3) . . ?
O1 C6 H6A 108.8 . . ?
C4 C6 H6A 108.8 . . ?
O1 C6 H6B 108.8 . . ?
C4 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 O1 123(3) . . ?
O2 C7 C9 125(3) . . ?
O1 C7 C9 112(3) . . ?
N2 C8 C9 126(2) . . ?
N2 C8 H8 117.1 . . ?
C9 C8 H8 117.1 . . ?
C8 C9 C10 116(2) . . ?
C8 C9 C7 126(3) . . ?
C10 C9 C7 119(3) . . ?
C11 C10 C9 118(3) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C12 C11 C10 121(2) . . ?
C12 C11 C13 119(2) . . ?
C10 C11 C13 120(2) . . ?
C11 C12 N2 121(2) . . ?
C11 C12 H12 119.4 . . ?
N2 C12 H12 119.4 . . ?
O4 C13 O3 125(2) . . ?
O4 C13 C11 118(3) . . ?
O3 C13 C11 116(2) . . ?
C15 C14 O3 116(3) . . ?
C15 C14 C19 121(2) . . ?
O3 C14 C19 122(2) . . ?
C14 C15 C16 120(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 118(2) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
O5 C17 C16 119(2) . . ?
O5 C17 C18 119(2) . . ?
C16 C17 C18 122(2) . . ?
C19 C18 C17 119(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C14 119(2) . . ?
C18 C19 H19 120.3 . . ?
C14 C19 H19 120.3 . . ?
O6 C20 O5 124(2) . . ?
O6 C20 C22 123(2) . . ?
O5 C20 C22 113(2) . . ?
N3 C21 C22 126.6(17) . . ?
N3 C21 H21 116.7 . . ?
C22 C21 H21 116.7 . . ?
C21 C22 C23 114.9(19) . . ?
C21 C22 C20 124(2) . . ?
C23 C22 C20 121(2) . . ?
C22 C23 C24 118.7(19) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 121.2(18) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 N3 121.7(18) . . ?
C24 C25 H25 119.1 . . ?
N3 C25 H25 119.1 . . ?
C30 N4 C26 121(2) . . ?
C30 N4 Pd1 122.6(14) . . ?
C26 N4 Pd1 112.9(17) . . ?
C27 C26 N4 116(3) . . ?
C27 C26 H26 122.2 . . ?
N4 C26 H26 122.2 . . ?
C26 C27 C28 122(3) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 118(3) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C30 C29 C28 117(2) . . ?
C30 C29 C31 127(2) . . ?
C28 C29 C31 116(2) . . ?
C29 C30 N4 124(2) . . ?
C29 C30 H30 118.2 . . ?
N4 C30 H30 118.2 . . ?
O27 C31 C29 105.3(17) . . ?
O27 C31 H31A 110.7 . . ?
C29 C31 H31A 110.7 . . ?
O27 C31 H31B 110.7 . . ?
C29 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
O28 C32 O27 123(2) . . ?
O28 C32 C34 121(2) . . ?
O27 C32 C34 115(2) . . ?
N5 C33 C34 121.7(17) . . ?
N5 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 119.5(17) . . ?
C33 C34 C32 121(2) . . ?
C35 C34 C32 119.4(19) . . ?
C36 C35 C34 117.9(19) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C37 C36 C35 118.8(19) . . ?
C37 C36 C38 122(2) . . ?
C35 C36 C38 119(2) . . ?
C36 C37 N5 124.1(17) . . ?
C36 C37 H37 117.9 . . ?
N5 C37 H37 117.9 . . ?
O30 C38 O29 126(2) . . ?
O30 C38 C36 121(2) . . ?
O29 C38 C36 112(2) . . ?
C44 C39 C40 124(2) . . ?
C44 C39 O29 119(3) . . ?
C40 C39 O29 117(3) . . ?
C39 C40 C41 118(2) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 H40 121.0 . . ?
C42 C41 C40 118(2) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C41 C42 C43 124(2) . . ?
C41 C42 O31 121(2) . . ?
C43 C42 O31 116(3) . . ?
C42 C43 C44 117(2) . . ?
C42 C43 H43 121.5 . . ?
C44 C43 H43 121.5 . . ?
C39 C44 C43 119(2) . . ?
C39 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
O32 C45 O31 125(2) . . ?
O32 C45 C47 120(2) . . ?
O31 C45 C47 114.5(19) . . ?
N6 C46 C47 119.6(17) . . ?
N6 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 119.5(19) . . ?
C46 C47 C45 118.8(19) . . ?
C48 C47 C45 121(2) . . ?
C49 C48 C47 118(2) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C50 C49 C48 121(2) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 N6 119.0(19) . . ?
C49 C50 H50 120.5 . . ?
N6 C50 H50 120.5 . . ?
C52 C51 N7 128(2) . . ?
C52 C51 H51 115.9 . . ?
N7 C51 H51 115.9 . . ?
C51 C52 C53 114(2) . . ?
C51 C52 H52 122.9 . . ?
C53 C52 H52 122.9 . . ?
C54 C53 C52 120(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 122(2) . . ?
C53 C54 C56 118(2) . . ?
C55 C54 C56 119(2) . . ?
C54 C55 N7 120(2) . . ?
C54 C55 H55 120.1 . . ?
N7 C55 H55 120.1 . . ?
O26 C56 C54 110.9(19) . . ?
O26 C56 H56A 109.5 . . ?
C54 C56 H56A 109.5 . . ?
O26 C56 H56B 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 108.0 . . ?
O25 C57 O26 120(2) . . ?
O25 C57 C59 122(2) . . ?
O26 C57 C59 118(2) . . ?
N8 C58 C59 122.5(16) . . ?
N8 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C60 C59 C58 117.5(18) . . ?
C60 C59 C57 121.3(19) . . ?
C58 C59 C57 120.8(19) . . ?
C61 C60 C59 120.9(18) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 118.2(17) . . ?
C60 C61 C63 117.4(18) . . ?
C62 C61 C63 124.4(19) . . ?
N8 C62 C61 123.8(17) . . ?
N8 C62 H62 118.1 . . ?
C61 C62 H62 118.1 . . ?
O24 C63 O23 124.0(19) . . ?
O24 C63 C61 125(2) . . ?
O23 C63 C61 111(2) . . ?
O23 C64 C65 117.5(12) . . ?
O23 C64 C69 122.0(12) . . ?
C65 C64 C69 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
O21 C67 C68 119.0(14) . . ?
O21 C67 C66 120.7(14) . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
C64 C69 H69 120.0 . . ?
O22 C70 O21 124(2) . . ?
O22 C70 C72 122(2) . . ?
O21 C70 C72 114(2) . . ?
N9 C71 C72 123.7(17) . . ?
N9 C71 H71 118.1 . . ?
C72 C71 H71 118.1 . . ?
C71 C72 C73 117.9(19) . . ?
C71 C72 C70 123(2) . . ?
C73 C72 C70 119(2) . . ?
C74 C73 C72 118.0(18) . . ?
C74 C73 H73 121.0 . . ?
C72 C73 H73 121.0 . . ?
C73 C74 C75 120.0(18) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
N9 C75 C74 120.7(19) . . ?
N9 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C80 N10 C76 117(2) . . ?
C80 N10 Pd1 126.1(15) . . ?
C76 N10 Pd1 116.8(16) . . ?
C77 C76 N10 122(2) . . ?
C77 C76 H76 119.2 . . ?
N10 C76 H76 119.2 . . ?
C76 C77 C78 119(2) . . ?
C76 C77 H77 120.4 . . ?
C78 C77 H77 120.4 . . ?
C77 C78 C79 120(2) . . ?
C77 C78 H78 119.8 . . ?
C79 C78 H78 119.8 . . ?
C80 C79 C78 115(2) . . ?
C80 C79 C81 126(2) . . ?
C78 C79 C81 118(2) . . ?
N10 C80 C79 126(2) . . ?
N10 C80 H80 117.0 . . ?
C79 C80 H80 117.0 . . ?
O16 C81 C79 110(2) . . ?
O16 C81 H81A 109.7 . . ?
C79 C81 H81A 109.7 . . ?
O16 C81 H81B 109.7 . . ?
C79 C81 H81B 109.7 . . ?
H81A C81 H81B 108.2 . . ?
O15 C82 O16 125(2) . . ?
O15 C82 C84 127(3) . . ?
O16 C82 C84 108(2) . . ?
C83 N11 C87 118.4(16) . . ?
C83 N11 Pd2 123.4(13) . . ?
C87 N11 Pd2 118.1(12) . . ?
N11 C83 C84 122.6(18) . . ?
N11 C83 H83 118.7 . . ?
C84 C83 H83 118.7 . . ?
C83 C84 C85 119.2(18) . . ?
C83 C84 C82 126(2) . . ?
C85 C84 C82 114(2) . . ?
C86 C85 C84 119(2) . . ?
C86 C85 H85 120.6 . . ?
C84 C85 H85 120.6 . . ?
C87 C86 C85 118(2) . . ?
C87 C86 C88 120(2) . . ?
C85 C86 C88 122(2) . . ?
N11 C87 C86 122.9(18) . . ?
N11 C87 H87 118.5 . . ?
C86 C87 H87 118.5 . . ?
O13 C88 O14 122(3) . . ?
O13 C88 C86 123(3) . . ?
O14 C88 C86 114(3) . . ?
O14 C89 C90 120.5(14) . . ?
O14 C89 C94 119.4(14) . . ?
C90 C89 C94 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
O12 C92 C91 120.7(14) . . ?
O12 C92 C93 119.1(14) . . ?
C91 C92 C93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
O11 C95 O12 123(2) . . ?
O11 C95 C97 123(2) . . ?
O12 C95 C97 113.4(19) . . ?
N12 C96 C97 122.4(16) . . ?
N12 C96 H96 118.8 . . ?
C97 C96 H96 118.8 . . ?
C98 C97 C96 115.9(18) . . ?
C98 C97 C95 122.4(19) . . ?
C96 C97 C95 121.6(18) . . ?
C99 C98 C97 120.5(19) . . ?
C99 C98 H98 119.8 . . ?
C97 C98 H98 119.8 . . ?
C100 C99 C98 121.3(19) . . ?
C100 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C99 C100 N12 121.1(17) . . ?
C99 C100 H100 119.5 . . ?
N12 C100 H100 119.5 . . ?
N13 C101 C102 120.6(16) . . ?
N13 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C101 C102 C103 119.4(16) . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C104 C103 C102 119.5(17) . . ?
C104 C103 H103 120.3 . . ?
C102 C103 H103 120.3 . . ?
C105 C104 C103 118.2(16) . . ?
C105 C104 C106 121.6(18) . . ?
C103 C104 C106 120.1(18) . . ?
N13 C105 C104 120.1(15) . . ?
N13 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
O17 C106 O18 124.1(16) . . ?
O17 C106 C104 125.6(18) . . ?
O18 C106 C104 110.2(18) . . ?
O18 C107 C108 119.2(11) . . ?
O18 C107 C112 120.7(11) . . ?
C108 C107 C112 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
O20 C110 C109 118.7(11) . . ?
O20 C110 C111 120.9(11) . . ?
C109 C110 C111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H112 120.0 . . ?
C107 C112 H112 120.0 . . ?
O19 C113 O20 121.8(18) . . ?
O19 C113 C115 125(2) . . ?
O20 C113 C115 113.3(17) . . ?
N14 C114 C115 122.9(16) . . ?
N14 C114 H114 118.5 . . ?
C115 C114 H114 118.5 . . ?
C114 C115 C116 119.9(16) . . ?
C114 C115 C113 123.4(18) . . ?
C116 C115 C113 116.7(18) . . ?
C117 C116 C115 116.3(18) . . ?
C117 C116 H116 121.9 . . ?
C115 C116 H116 121.9 . . ?
C116 C117 C118 120.4(19) . . ?
C116 C117 H117 119.8 . . ?
C118 C117 H117 119.8 . . ?
N14 C118 C117 119.7(17) . . ?
N14 C118 H118 120.2 . . ?
C117 C118 H118 120.2 . . ?
C120 C119 N15 123.6(19) . . ?
C120 C119 H119 118.2 . . ?
N15 C119 H119 118.2 . . ?
C119 C120 C121 120(2) . . ?
C119 C120 H120 120.1 . . ?
C121 C120 H120 120.1 . . ?
C120 C121 C122 120(2) . . ?
C120 C121 H121 120.1 . . ?
C122 C121 H121 120.1 . . ?
C123 C122 C121 117.3(18) . . ?
C123 C122 C124 123.7(18) . . ?
C121 C122 C124 119.0(19) . . ?
C122 C123 N15 124.1(16) . . ?
C122 C123 H123 117.9 . . ?
N15 C123 H123 117.9 . . ?
O9 C124 O10 125.1(17) . . ?
O9 C124 C122 125(2) . . ?
O10 C124 C122 110.1(18) . . ?
O10 C125 C126 121.2(12) . . ?
O10 C125 C130 118.6(12) . . ?
C126 C125 C130 120.0 . . ?
C125 C126 C127 120.0 . . ?
C125 C126 H126 120.0 . . ?
C127 C126 H126 120.0 . . ?
C128 C127 C126 120.0 . . ?
C128 C127 H127 120.0 . . ?
C126 C127 H127 120.0 . . ?
O8 C128 C127 118.7(11) . . ?
O8 C128 C129 121.2(11) . . ?
C127 C128 C129 120.0 . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C128 C129 H129 120.0 . . ?
C129 C130 C125 120.0 . . ?
C129 C130 H130 120.0 . . ?
C125 C130 H130 120.0 . . ?
O7 C131 O8 123.8(18) . . ?
O7 C131 C133 124.0(18) . . ?
O8 C131 C133 112.1(18) . . ?
N16 C132 C133 123.7(15) . . ?
N16 C132 H132 118.2 . . ?
C133 C132 H132 118.2 . . ?
C132 C133 C134 118.9(16) . . ?
C132 C133 C131 122.1(17) . . ?
C134 C133 C131 118.9(18) . . ?
C133 C134 C135 117.8(18) . . ?
C133 C134 H134 121.1 . . ?
C135 C134 H134 121.1 . . ?
C136 C135 C134 120.1(19) . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 N16 122.9(18) . . ?
C135 C136 H136 118.5 . . ?
N16 C136 H136 118.5 . . ?
C8 N2 C12 117.8(18) . . ?
C8 N2 Pd2 123.7(16) . . ?
C12 N2 Pd2 118.2(16) . . ?
C21 N3 C25 116.9(16) . . ?
C21 N3 Pd4 121.6(13) . . ?
C25 N3 Pd4 121.5(15) . . ?
C33 N5 C37 117.6(15) . . ?
C33 N5 Pd2 122.0(13) . . ?
C37 N5 Pd2 119.8(12) . . ?
C46 N6 C50 122.1(16) . . ?
C46 N6 Pd4 120.3(13) . . ?
C50 N6 Pd4 117.7(13) . . ?
C51 N7 C55 114.4(19) . . ?
C51 N7 Pd1 122.8(16) . . ?
C55 N7 Pd1 122.9(14) . . ?
C62 N8 C58 116.2(14) . . ?
C62 N8 Pd2 121.5(11) . . ?
C58 N8 Pd2 122.2(11) . . ?
C71 N9 C75 119.5(16) . . ?
C71 N9 Pd3 119.7(12) . . ?
C75 N9 Pd3 120.7(14) . . ?
C96 N12 C100 118.8(14) . . ?
C96 N12 Pd3 121.0(11) . . ?
C100 N12 Pd3 120.2(11) . . ?
C101 N13 C105 122.2(14) . . ?
C101 N13 Pd3 118.3(12) . . ?
C105 N13 Pd3 119.5(11) . . ?
C114 N14 C118 120.8(15) . . ?
C114 N14 Pd4 120.2(12) . . ?
C118 N14 Pd4 119.0(13) . . ?
C119 N15 C123 115.3(16) . . ?
C119 N15 Pd3 123.8(14) . . ?
C123 N15 Pd3 120.9(12) . . ?
C132 N16 C136 116.6(15) . . ?
C132 N16 Pd4 122.3(11) . . ?
C136 N16 Pd4 120.5(12) . . ?
C7 O1 C6 117(2) . . ?
C13 O3 C14 114.3(18) . . ?
C20 O5 C17 116.5(17) . . ?
C131 O8 C128 118.5(14) . . ?
C124 O10 C125 117.2(12) . . ?
C95 O12 C92 116.8(15) . . ?
C88 O14 C89 119.7(18) . . ?
C82 O16 C81 113.9(19) . . ?
C106 O18 C107 118.4(13) . . ?
C113 O20 C110 116.9(13) . . ?
C70 O21 C67 121.4(15) . . ?
C63 O23 C64 115.3(14) . . ?
C57 O26 C56 116.7(18) . . ?
C32 O27 C31 113.7(16) . . ?
C38 O29 C39 115.4(17) . . ?
C45 O31 C42 118.1(17) . . ?
O41 N17 O40 131(3) . . ?
O41 N17 O39 112(3) . . ?
O40 N17 O39 117(2) . . ?
O33 N18 O34 118(3) . . ?
O33 N18 O35 115(3) . . ?
O34 N18 O35 126(3) . . ?
O38 N19 O37 127(3) . . ?
O38 N19 O36 120(3) . . ?
O37 N19 O36 112(3) . . ?
O43 N20 O42 114(3) . . ?
O43 N20 O44 122(3) . . ?
O42 N20 O44 124(3) . . ?
O50 N21 O51 122(4) . . ?
O50 N21 O52 124(3) . . ?
O51 N21 O52 114(4) . . ?
O56 N22 O55 138(8) . . ?
O56 N22 O54 108(6) . . ?
O55 N22 O54 112(6) . . ?
O59 N23 O58 110(5) . . ?
O59 N23 O57 119(6) . . ?
O58 N23 O57 113(5) . . ?
O60 N24 O62 103(5) . . ?
O60 N24 O61 102(5) . . ?
O62 N24 O61 97(4) . . ?
O45 S1 C137 112.6(15) . . ?
O45 S1 C138 108.7(15) . . ?
C137 S1 C138 86.7(14) . . ?
S1 C137 H13A 109.5 . . ?
S1 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
S1 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
S1 C138 H13D 109.5 . . ?
S1 C138 H13E 109.5 . . ?
H13D C138 H13E 109.5 . . ?
S1 C138 H13F 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
O46 S2 C139 99.9(16) . . ?
O46 S2 C140 108.8(18) . . ?
C139 S2 C140 104(2) . . ?
S2 C139 H13G 109.5 . . ?
S2 C139 H13H 109.5 . . ?
H13G C139 H13H 109.5 . . ?
S2 C139 H13I 109.5 . . ?
H13G C139 H13I 109.5 . . ?
H13H C139 H13I 109.5 . . ?
S2 C140 H14A 109.5 . . ?
S2 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
S2 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
O53 S3 C147 129.1(17) . . ?
O53 S3 C148 120.9(15) . . ?
C147 S3 C148 109.3(19) . . ?
S3 C147 H14V 109.5 . . ?
S3 C147 H14W 109.5 . . ?
H14V C147 H14W 109.5 . . ?
S3 C147 H14$ 109.5 . . ?
H14V C147 H14$ 109.5 . . ?
H14W C147 H14$ 109.5 . . ?
S3 C148 H1A 109.5 . . ?
S3 C148 H1B 109.5 . . ?
H1A C148 H1B 109.5 . . ?
S3 C148 H1C 109.5 . . ?
H1A C148 H1C 109.5 . . ?
H1B C148 H1C 109.5 . . ?
O47 S4 C142 107.3(9) . . ?
O47 S4 C141 103.9(9) . . ?
C142 S4 C141 100.5(10) . . ?
S4 C141 H14D 109.5 . . ?
S4 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
S4 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
S4 C142 H14G 109.5 . . ?
S4 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
S4 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
O48 S5 C143 105.3(8) . . ?
O48 S5 C144 103.9(8) . . ?
C143 S5 C144 96.9(9) . . ?
S5 C143 H14J 109.5 . . ?
S5 C143 H14K 109.5 . . ?
H14J C143 H14K 109.5 . . ?
S5 C143 H14L 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
S5 C144 H14M 109.5 . . ?
S5 C144 H14N 109.5 . . ?
H14M C144 H14N 109.5 . . ?
S5 C144 H14O 109.5 . . ?
H14M C144 H14O 109.5 . . ?
H14N C144 H14O 109.5 . . ?
O49 S6 C146 106.8(9) . . ?
O49 S6 C145 106.7(8) . . ?
C146 S6 C145 98.2(10) . . ?
S6 C145 H14P 109.5 . . ?
S6 C145 H14Q 109.5 . . ?
H14P C145 H14Q 109.5 . . ?
S6 C145 H14R 109.5 . . ?
H14P C145 H14R 109.5 . . ?
H14Q C145 H14R 109.5 . . ?
S6 C146 H14S 109.5 . . ?
S6 C146 H14T 109.5 . . ?
H14S C146 H14T 109.5 . . ?
S6 C146 H14U 109.5 . . ?
H14S C146 H14U 109.5 . . ?
H14T C146 H14U 109.5 . . ?
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 N10 1.978(19) . ?
Pd1 N7 1.979(17) . ?
Pd1 N1 2.011(19) . ?
Pd1 N4 2.058(18) . ?
Pd2 N8 1.990(13) . ?
Pd2 N11 2.004(15) . ?
Pd2 N5 2.033(14) . ?
Pd2 N2 2.052(15) . ?
Pd3 N15 1.998(15) . ?
Pd3 N12 1.999(13) . ?
Pd3 N9 2.026(14) . ?
Pd3 N13 2.036(13) . ?
Pd4 N16 1.985(14) . ?
Pd4 N3 2.003(15) . ?
Pd4 N14 2.010(13) . ?
Pd4 N6 2.043(14) . ?
N1 C1 1.33(3) . ?
N1 C5 1.36(2) . ?
C1 C2 1.41(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.30(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.38(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.39(3) . ?
C4 C6 1.42(3) . ?
C5 H5 0.9400 . ?
C6 O1 1.42(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O2 1.21(3) . ?
C7 O1 1.35(3) . ?
C7 C9 1.45(4) . ?
C8 N2 1.30(2) . ?
C8 C9 1.35(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.42(3) . ?
C10 C11 1.35(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.34(2) . ?
C11 C13 1.50(3) . ?
C12 N2 1.34(2) . ?
C12 H12 0.9400 . ?
C13 O4 1.23(3) . ?
C13 O3 1.30(3) . ?
C14 C15 1.35(3) . ?
C14 O3 1.39(2) . ?
C14 C19 1.39(3) . ?
C15 C16 1.40(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.37(3) . ?
C16 H16 0.9400 . ?
C17 O5 1.37(2) . ?
C17 C18 1.39(3) . ?
C18 C19 1.36(3) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 O6 1.20(2) . ?
C20 O5 1.34(3) . ?
C20 C22 1.46(3) . ?
C21 N3 1.31(2) . ?
C21 C22 1.38(2) . ?
C21 H21 0.9400 . ?
C22 C23 1.39(2) . ?
C23 C24 1.40(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.31(2) . ?
C24 H24 0.9400 . ?
C25 N3 1.36(2) . ?
C25 H25 0.9400 . ?
N4 C30 1.30(2) . ?
N4 C26 1.32(2) . ?
C26 C27 1.32(3) . ?
C26 H26 0.9400 . ?
C27 C28 1.37(3) . ?
C27 H27 0.9400 . ?
C28 C29 1.38(3) . ?
C28 H28 0.9400 . ?
C29 C30 1.29(2) . ?
C29 C31 1.52(3) . ?
C30 H30 0.9400 . ?
C31 O27 1.44(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 O28 1.21(2) . ?
C32 O27 1.32(3) . ?
C32 C34 1.46(3) . ?
C33 N5 1.320(19) . ?
C33 C34 1.37(2) . ?
C33 H33 0.9400 . ?
C34 C35 1.39(3) . ?
C35 C36 1.36(3) . ?
C35 H35 0.9400 . ?
C36 C37 1.34(2) . ?
C36 C38 1.49(3) . ?
C37 N5 1.34(2) . ?
C37 H37 0.9400 . ?
C38 O30 1.22(2) . ?
C38 O29 1.30(2) . ?
C39 C44 1.30(3) . ?
C39 C40 1.38(3) . ?
C39 O29 1.40(3) . ?
C40 C41 1.43(3) . ?
C40 H40 0.9400 . ?
C41 C42 1.31(3) . ?
C41 H41 0.9400 . ?
C42 C43 1.38(3) . ?
C42 O31 1.41(2) . ?
C43 C44 1.45(3) . ?
C43 H43 0.9400 . ?
C44 H44 0.9400 . ?
C45 O32 1.21(2) . ?
C45 O31 1.29(2) . ?
C45 C47 1.49(3) . ?
C46 N6 1.283(19) . ?
C46 C47 1.37(2) . ?
C46 H46 0.9400 . ?
C47 C48 1.38(2) . ?
C48 C49 1.34(3) . ?
C48 H48 0.9400 . ?
C49 C50 1.32(2) . ?
C49 H49 0.9400 . ?
C50 N6 1.37(2) . ?
C50 H50 0.9400 . ?
C51 C52 1.33(3) . ?
C51 N7 1.34(3) . ?
C51 H51 0.9400 . ?
C52 C53 1.42(3) . ?
C52 H52 0.9400 . ?
C53 C54 1.31(3) . ?
C53 H53 0.9400 . ?
C54 C55 1.35(3) . ?
C54 C56 1.45(3) . ?
C55 N7 1.39(2) . ?
C55 H55 0.9400 . ?
C56 O26 1.42(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 O25 1.23(3) . ?
C57 O26 1.33(3) . ?
C57 C59 1.44(3) . ?
C58 N8 1.35(2) . ?
C58 C59 1.38(2) . ?
C58 H58 0.9400 . ?
C59 C60 1.37(2) . ?
C60 C61 1.33(2) . ?
C60 H60 0.9400 . ?
C61 C62 1.37(2) . ?
C61 C63 1.49(3) . ?
C62 N8 1.338(19) . ?
C62 H62 0.9400 . ?
C63 O24 1.15(2) . ?
C63 O23 1.38(2) . ?
C64 O23 1.379(15) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C65 H65 0.9400 . ?
C66 C67 1.3900 . ?
C66 H66 0.9400 . ?
C67 O21 1.341(15) . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68 0.9400 . ?
C69 H69 0.9400 . ?
C70 O22 1.19(2) . ?
C70 O21 1.32(2) . ?
C70 C72 1.46(3) . ?
C71 N9 1.288(19) . ?
C71 C72 1.38(2) . ?
C71 H71 0.9400 . ?
C72 C73 1.39(3) . ?
C73 C74 1.37(3) . ?
C73 H73 0.9400 . ?
C74 C75 1.38(3) . ?
C74 H74 0.9400 . ?
C75 N9 1.34(2) . ?
C75 H75 0.9400 . ?
N10 C80 1.31(2) . ?
N10 C76 1.39(3) . ?
C76 C77 1.35(3) . ?
C76 H76 0.9400 . ?
C77 C78 1.38(3) . ?
C77 H77 0.9400 . ?
C78 C79 1.39(3) . ?
C78 H78 0.9400 . ?
C79 C80 1.39(3) . ?
C79 C81 1.46(3) . ?
C80 H80 0.9400 . ?
C81 O16 1.45(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C82 O15 1.16(3) . ?
C82 O16 1.41(3) . ?
C82 C84 1.48(3) . ?
N11 C83 1.318(19) . ?
N11 C87 1.36(2) . ?
C83 C84 1.37(2) . ?
C83 H83 0.9400 . ?
C84 C85 1.40(2) . ?
C85 C86 1.39(2) . ?
C85 H85 0.9400 . ?
C86 C87 1.37(2) . ?
C86 C88 1.41(3) . ?
C87 H87 0.9400 . ?
C88 O13 1.18(3) . ?
C88 O14 1.31(3) . ?
C89 O14 1.366(17) . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C90 C91 1.3900 . ?
C90 H90 0.9400 . ?
C91 C92 1.3900 . ?
C91 H91 0.9400 . ?
C92 O12 1.342(15) . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C93 H93 0.9400 . ?
C94 H94 0.9400 . ?
C95 O11 1.18(2) . ?
C95 O12 1.32(2) . ?
C95 C97 1.44(3) . ?
C96 N12 1.326(19) . ?
C96 C97 1.40(2) . ?
C96 H96 0.9400 . ?
C97 C98 1.38(2) . ?
C98 C99 1.34(3) . ?
C98 H98 0.9400 . ?
C99 C100 1.32(2) . ?
C99 H99 0.9400 . ?
C100 N12 1.355(18) . ?
C100 H100 0.9400 . ?
C101 N13 1.304(19) . ?
C101 C102 1.35(2) . ?
C101 H101 0.9400 . ?
C102 C103 1.39(2) . ?
C102 H102 0.9400 . ?
C103 C104 1.38(2) . ?
C103 H103 0.9400 . ?
C104 C105 1.37(2) . ?
C104 C106 1.48(2) . ?
C105 N13 1.354(18) . ?
C105 H105 0.9400 . ?
C106 O17 1.17(2) . ?
C106 O18 1.35(2) . ?
C107 O18 1.364(13) . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 C109 1.3900 . ?
C108 H108 0.9400 . ?
C109 C110 1.3900 . ?
C109 H109 0.9400 . ?
C110 O20 1.374(13) . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C111 H111 0.9400 . ?
C112 H112 0.9400 . ?
C113 O19 1.186(19) . ?
C113 O20 1.35(2) . ?
C113 C115 1.45(2) . ?
C114 N14 1.290(18) . ?
C114 C115 1.36(2) . ?
C114 H114 0.9400 . ?
C115 C116 1.39(2) . ?
C116 C117 1.38(2) . ?
C116 H116 0.9400 . ?
C117 C118 1.40(3) . ?
C117 H117 0.9400 . ?
C118 N14 1.32(2) . ?
C118 H118 0.9400 . ?
C119 C120 1.33(2) . ?
C119 N15 1.33(2) . ?
C119 H119 0.9400 . ?
C120 C121 1.36(2) . ?
C120 H120 0.9400 . ?
C121 C122 1.37(2) . ?
C121 H121 0.9400 . ?
C122 C123 1.34(2) . ?
C122 C124 1.47(2) . ?
C123 N15 1.374(19) . ?
C123 H123 0.9400 . ?
C124 O9 1.18(2) . ?
C124 O10 1.34(2) . ?
C125 O10 1.373(13) . ?
C125 C126 1.3900 . ?
C125 C130 1.3900 . ?
C126 C127 1.3900 . ?
C126 H126 0.9400 . ?
C127 C128 1.3900 . ?
C127 H127 0.9400 . ?
C128 O8 1.360(13) . ?
C128 C129 1.3900 . ?
C129 C130 1.3900 . ?
C129 H129 0.9400 . ?
C130 H130 0.9400 . ?
C131 O7 1.195(19) . ?
C131 O8 1.35(2) . ?
C131 C133 1.47(2) . ?
C132 N16 1.341(19) . ?
C132 C133 1.36(2) . ?
C132 H132 0.9400 . ?
C133 C134 1.37(2) . ?
C134 C135 1.41(2) . ?
C134 H134 0.9400 . ?
C135 C136 1.32(2) . ?
C135 H135 0.9400 . ?
C136 N16 1.36(2) . ?
C136 H136 0.9400 . ?
N17 O41 1.06(2) . ?
N17 O40 1.12(2) . ?
N17 O39 1.30(3) . ?
N18 O33 1.16(3) . ?
N18 O34 1.17(3) . ?
N18 O35 1.27(3) . ?
N19 O38 1.12(3) . ?
N19 O37 1.19(2) . ?
N19 O36 1.21(3) . ?
N20 O43 1.16(2) . ?
N20 O42 1.20(3) . ?
N20 O44 1.20(2) . ?
N21 O50 1.18(3) . ?
N21 O51 1.19(2) . ?
N21 O52 1.25(4) . ?
N22 O56 1.21(5) . ?
N22 O55 1.30(5) . ?
N22 O54 1.32(6) . ?
N23 O59 1.26(5) . ?
N23 O58 1.35(5) . ?
N23 O57 1.37(5) . ?
N24 O60 1.06(4) . ?
N24 O62 1.30(4) . ?
N24 O61 1.49(4) . ?
S1 O45 1.45(2) . ?
S1 C137 1.716(19) . ?
S1 C138 1.84(3) . ?
C137 H13A 0.9700 . ?
C137 H13B 0.9700 . ?
C137 H13C 0.9700 . ?
C138 H13D 0.9700 . ?
C138 H13E 0.9700 . ?
C138 H13F 0.9700 . ?
S2 O46 1.412(15) . ?
S2 C139 1.88(4) . ?
S2 C140 1.98(4) . ?
C139 H13G 0.9700 . ?
C139 H13H 0.9700 . ?
C139 H13I 0.9700 . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C140 H14C 0.9700 . ?
S3 O53 1.376(15) . ?
S3 C147 1.63(4) . ?
S3 C148 1.77(3) . ?
C147 H14V 0.9700 . ?
C147 H14W 0.9700 . ?
C147 H14$ 0.9700 . ?
C148 H1A 0.9700 . ?
C148 H1B 0.9700 . ?
C148 H1C 0.9700 . ?
S4 O47 1.493(12) . ?
S4 C142 1.78(2) . ?
S4 C141 1.82(2) . ?
C141 H14D 0.9700 . ?
C141 H14E 0.9700 . ?
C141 H14F 0.9700 . ?
C142 H14G 0.9700 . ?
C142 H14H 0.9700 . ?
C142 H14I 0.9700 . ?
S5 O48 1.494(11) . ?
S5 C143 1.743(17) . ?
S5 C144 1.800(18) . ?
C143 H14J 0.9700 . ?
C143 H14K 0.9700 . ?
C143 H14L 0.9700 . ?
C144 H14M 0.9700 . ?
C144 H14N 0.9700 . ?
C144 H14O 0.9700 . ?
S6 O49 1.503(12) . ?
S6 C146 1.728(19) . ?
S6 C145 1.733(17) . ?
C145 H14P 0.9700 . ?
C145 H14Q 0.9700 . ?
C145 H14R 0.9700 . ?
C146 H14S 0.9700 . ?
C146 H14T 0.9700 . ?
C146 H14U 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O34 0.94 2.61 3.37(4) 138.0 . yes
C1 H1 O35 0.94 2.58 3.48(4) 161.9 . yes
C2 H2 O62 0.94 2.49 3.38(5) 158.1 2_766 yes
C5 H5 O51 0.94 2.54 3.03(3) 113.3 . yes
C5 H5 O52 0.94 2.47 3.33(4) 153.5 . yes
C6 H6A O4 0.98 2.46 3.38(4) 155.3 2_766 yes
C8 H8 N21 0.94 2.64 3.50(4) 152.7 . yes
C8 H8 O51 0.94 2.26 3.16(3) 160.7 . yes
C8 H8 O52 0.94 2.51 3.28(4) 140.4 . yes
C12 H12 O47 0.94 2.54 3.39(3) 150.0 . yes
C18 H18 O60 0.94 2.57 3.41(4) 148.5 . yes
C19 H19 O59 0.94 2.44 3.33(4) 157.0 . yes
C21 H21 O49 0.94 2.48 3.31(2) 148.1 . yes
C24 H24 O17 0.94 2.24 3.15(2) 163.4 2_767 yes
C25 H25 O41 0.94 2.46 3.27(3) 144.7 2_667 yes
C26 H26 O34 0.94 2.31 3.20(4) 156.3 . yes
C30 H30 O52 0.94 2.36 3.07(3) 132.2 . yes
C33 H33 O52 0.94 2.20 3.02(3) 146.1 . yes
C37 H37 O47 0.94 2.49 3.35(2) 151.8 . yes
C43 H43 O60 0.94 2.64 3.42(4) 140.7 . yes
C46 H46 O49 0.94 2.54 3.36(2) 146.5 . yes
C50 H50 O41 0.94 2.49 3.29(3) 142.9 2_667 yes
C51 H51 O34 0.94 2.65 3.42(4) 139.5 . yes
C55 H55 O51 0.94 2.20 3.10(3) 160.1 . yes
C58 H58 N21 0.94 2.60 3.46(3) 152.1 . yes
C58 H58 O50 0.94 2.58 3.38(4) 142.3 . yes
C58 H58 O51 0.94 2.21 3.09(2) 156.0 . yes
C62 H62 O47 0.94 2.53 3.38(2) 150.5 . yes
C68 H68 O40 0.94 2.60 3.37(3) 138.9 2_677 yes
C71 H71 O48 0.94 2.38 3.17(2) 141.6 . yes
C74 H74 O38 0.94 2.62 3.44(3) 145.7 2_677 yes
C76 H76 O34 0.94 2.41 3.27(4) 152.1 . yes
C77 H77 O32 0.94 2.49 3.13(3) 125.4 2_666 yes
C77 H77 O45 0.94 2.50 3.38(3) 155.1 2_666 yes
C80 H80 O50 0.94 2.19 3.10(3) 161.8 . yes
C83 H83 O50 0.94 2.16 2.95(3) 140.5 . yes
C87 H87 O47 0.94 2.52 3.35(2) 147.7 . yes
C91 H91 O42 0.94 2.32 3.21(2) 159.8 . yes
C99 H99 O43 0.94 2.52 3.23(3) 132.7 2_677 yes
C100 H100 O46 0.94 2.39 3.22(2) 147.5 2_677 yes
C101 H101 O46 0.94 2.42 3.24(2) 146.0 2_677 yes
C105 H105 O48 0.94 2.45 3.26(2) 143.4 . yes
C112 H112 O33 0.94 2.55 3.32(3) 139.0 1_556 yes
C114 H114 O49 0.94 2.45 3.30(2) 149.6 . yes
C118 H118 O41 0.94 2.40 3.23(3) 146.5 2_667 yes
C119 H119 O46 0.94 2.57 3.34(3) 140.2 2_677 yes
C123 H123 O48 0.94 2.51 3.32(2) 143.3 . yes
C126 H126 O44 0.94 2.57 3.29(3) 133.4 . yes
C127 H127 O7 0.94 2.65 3.252(18) 122.6 2_667 yes
C129 H129 O53 0.94 2.58 3.425(18) 150.4 . yes
C132 H132 O49 0.94 2.48 3.30(2) 145.4 . yes
C135 H135 N20 0.94 2.68 3.23(3) 118.1 2_667 yes
C136 H136 O41 0.94 2.60 3.39(3) 141.8 2_667 yes
C138 H13F O33 0.97 2.63 3.22(4) 119.5 2_666 yes
C144 H14O O44 0.97 2.17 3.12(3) 166.5 . yes
C145 H14P O37 0.97 2.66 3.51(3) 146.8 1_655 yes
C146 H14S O37 0.97 2.65 3.50(3) 147.2 1_655 yes
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 -3(4) . . . . ?
Pd1 N1 C1 C2 173(2) . . . . ?
N1 C1 C2 C3 6(5) . . . . ?
C1 C2 C3 C4 -7(5) . . . . ?
C2 C3 C4 C5 5(5) . . . . ?
C2 C3 C4 C6 -177(3) . . . . ?
C1 N1 C5 C4 2(4) . . . . ?
Pd1 N1 C5 C4 -173.7(19) . . . . ?
C3 C4 C5 N1 -3(4) . . . . ?
C6 C4 C5 N1 179(2) . . . . ?
C3 C4 C6 O1 151(3) . . . . ?
C5 C4 C6 O1 -31(4) . . . . ?
N2 C8 C9 C10 1(4) . . . . ?
N2 C8 C9 C7 176(3) . . . . ?
O2 C7 C9 C8 180(4) . . . . ?
O1 C7 C9 C8 5(5) . . . . ?
O2 C7 C9 C10 -6(6) . . . . ?
O1 C7 C9 C10 179(3) . . . . ?
C8 C9 C10 C11 -1(4) . . . . ?
C7 C9 C10 C11 -176(3) . . . . ?
C9 C10 C11 C12 3(4) . . . . ?
C9 C10 C11 C13 179(2) . . . . ?
C10 C11 C12 N2 -4(3) . . . . ?
C13 C11 C12 N2 179.2(17) . . . . ?
C12 C11 C13 O4 -177(2) . . . . ?
C10 C11 C13 O4 7(3) . . . . ?
C12 C11 C13 O3 5(3) . . . . ?
C10 C11 C13 O3 -172(2) . . . . ?
O3 C14 C15 C16 176(2) . . . . ?
C19 C14 C15 C16 -2(4) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C15 C16 C17 O5 -177.7(19) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
O5 C17 C18 C19 179.5(19) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C17 C18 C19 C14 -3(3) . . . . ?
C15 C14 C19 C18 4(4) . . . . ?
O3 C14 C19 C18 -174(2) . . . . ?
N3 C21 C22 C23 1(2) . . . . ?
N3 C21 C22 C20 179.8(17) . . . . ?
O6 C20 C22 C21 -178(2) . . . . ?
O5 C20 C22 C21 -3(3) . . . . ?
O6 C20 C22 C23 0(3) . . . . ?
O5 C20 C22 C23 175.4(16) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C20 C22 C23 C24 -177.8(17) . . . . ?
C22 C23 C24 C25 -1(3) . . . . ?
C23 C24 C25 N3 -1(3) . . . . ?
C30 N4 C26 C27 -21(5) . . . . ?
Pd1 N4 C26 C27 179(3) . . . . ?
N4 C26 C27 C28 16(6) . . . . ?
C26 C27 C28 C29 -7(7) . . . . ?
C27 C28 C29 C30 1(5) . . . . ?
C27 C28 C29 C31 179(3) . . . . ?
C28 C29 C30 N4 -6(4) . . . . ?
C31 C29 C30 N4 177(2) . . . . ?
C26 N4 C30 C29 17(4) . . . . ?
Pd1 N4 C30 C29 175(2) . . . . ?
C30 C29 C31 O27 -17(4) . . . . ?
C28 C29 C31 O27 166(3) . . . . ?
N5 C33 C34 C35 2(3) . . . . ?
N5 C33 C34 C32 -175(2) . . . . ?
O28 C32 C34 C33 -174(2) . . . . ?
O27 C32 C34 C33 6(3) . . . . ?
O28 C32 C34 C35 10(4) . . . . ?
O27 C32 C34 C35 -171(2) . . . . ?
C33 C34 C35 C36 3(3) . . . . ?
C32 C34 C35 C36 180(2) . . . . ?
C34 C35 C36 C37 -6(3) . . . . ?
C34 C35 C36 C38 -177(2) . . . . ?
C35 C36 C37 N5 3(3) . . . . ?
C38 C36 C37 N5 174(2) . . . . ?
C37 C36 C38 O30 165(2) . . . . ?
C35 C36 C38 O30 -24(4) . . . . ?
C37 C36 C38 O29 -19(3) . . . . ?
C35 C36 C38 O29 152(2) . . . . ?
C44 C39 C40 C41 -2(3) . . . . ?
O29 C39 C40 C41 -174.5(18) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C41 C42 C43 -3(3) . . . . ?
C40 C41 C42 O31 176.5(17) . . . . ?
C41 C42 C43 C44 5(3) . . . . ?
O31 C42 C43 C44 -174.4(18) . . . . ?
C40 C39 C44 C43 4(4) . . . . ?
O29 C39 C44 C43 176.7(18) . . . . ?
C42 C43 C44 C39 -6(3) . . . . ?
N6 C46 C47 C48 2(3) . . . . ?
N6 C46 C47 C45 -169.8(17) . . . . ?
O32 C45 C47 C46 177.0(19) . . . . ?
O31 C45 C47 C46 -5(3) . . . . ?
O32 C45 C47 C48 5(3) . . . . ?
O31 C45 C47 C48 -177.3(19) . . . . ?
C46 C47 C48 C49 -2(3) . . . . ?
C45 C47 C48 C49 170(2) . . . . ?
C47 C48 C49 C50 3(3) . . . . ?
C48 C49 C50 N6 -5(3) . . . . ?
N7 C51 C52 C53 -9(6) . . . . ?
C51 C52 C53 C54 3(6) . . . . ?
C52 C53 C54 C55 6(6) . . . . ?
C52 C53 C54 C56 174(3) . . . . ?
C53 C54 C55 N7 -9(5) . . . . ?
C56 C54 C55 N7 -178(3) . . . . ?
C53 C54 C56 O26 168(3) . . . . ?
C55 C54 C56 O26 -23(5) . . . . ?
N8 C58 C59 C60 12(3) . . . . ?
N8 C58 C59 C57 -175(3) . . . . ?
O25 C57 C59 C60 -5(6) . . . . ?
O26 C57 C59 C60 179(3) . . . . ?
O25 C57 C59 C58 -178(3) . . . . ?
O26 C57 C59 C58 6(5) . . . . ?
C58 C59 C60 C61 -9(3) . . . . ?
C57 C59 C60 C61 178(3) . . . . ?
C59 C60 C61 C62 4(3) . . . . ?
C59 C60 C61 C63 -175(2) . . . . ?
C60 C61 C62 N8 -2(3) . . . . ?
C63 C61 C62 N8 177.5(18) . . . . ?
C60 C61 C63 O24 -15(3) . . . . ?
C62 C61 C63 O24 166(2) . . . . ?
C60 C61 C63 O23 162.4(18) . . . . ?
C62 C61 C63 O23 -17(3) . . . . ?
O23 C64 C65 C66 -171.9(12) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 O21 174.7(13) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
O21 C67 C68 C69 -174.8(13) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
O23 C64 C69 C68 171.5(13) . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
N9 C71 C72 C73 2(3) . . . . ?
N9 C71 C72 C70 -177.2(17) . . . . ?
O22 C70 C72 C71 175(2) . . . . ?
O21 C70 C72 C71 0(3) . . . . ?
O22 C70 C72 C73 -4(3) . . . . ?
O21 C70 C72 C73 -178.9(19) . . . . ?
C71 C72 C73 C74 -4(3) . . . . ?
C70 C72 C73 C74 175(2) . . . . ?
C72 C73 C74 C75 3(3) . . . . ?
C73 C74 C75 N9 0(3) . . . . ?
C80 N10 C76 C77 3(4) . . . . ?
Pd1 N10 C76 C77 177(2) . . . . ?
N10 C76 C77 C78 0(4) . . . . ?
C76 C77 C78 C79 -7(4) . . . . ?
C77 C78 C79 C80 11(3) . . . . ?
C77 C78 C79 C81 -179(2) . . . . ?
C76 N10 C80 C79 1(4) . . . . ?
Pd1 N10 C80 C79 -172.0(17) . . . . ?
C78 C79 C80 N10 -8(4) . . . . ?
C81 C79 C80 N10 -178(2) . . . . ?
C80 C79 C81 O16 -10(3) . . . . ?
C78 C79 C81 O16 -180(2) . . . . ?
C87 N11 C83 C84 0(3) . . . . ?
Pd2 N11 C83 C84 178.5(14) . . . . ?
N11 C83 C84 C85 1(3) . . . . ?
N11 C83 C84 C82 178(2) . . . . ?
O15 C82 C84 C83 171(3) . . . . ?
O16 C82 C84 C83 -7(3) . . . . ?
O15 C82 C84 C85 -12(4) . . . . ?
O16 C82 C84 C85 169.6(19) . . . . ?
C83 C84 C85 C86 1(3) . . . . ?
C82 C84 C85 C86 -177(2) . . . . ?
C84 C85 C86 C87 -3(3) . . . . ?
C84 C85 C86 C88 173(2) . . . . ?
C83 N11 C87 C86 -3(3) . . . . ?
Pd2 N11 C87 C86 178.9(17) . . . . ?
C85 C86 C87 N11 4(3) . . . . ?
C88 C86 C87 N11 -172(2) . . . . ?
C87 C86 C88 O13 -178(3) . . . . ?
C85 C86 C88 O13 7(5) . . . . ?
C87 C86 C88 O14 -6(4) . . . . ?
C85 C86 C88 O14 178(2) . . . . ?
O14 C89 C90 C91 176.7(14) . . . . ?
C94 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 O12 -175.9(14) . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
O12 C92 C93 C94 175.9(13) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C89 0.0 . . . . ?
O14 C89 C94 C93 -176.7(14) . . . . ?
C90 C89 C94 C93 0.0 . . . . ?
N12 C96 C97 C98 0(3) . . . . ?
N12 C96 C97 C95 177(2) . . . . ?
O11 C95 C97 C98 -9(4) . . . . ?
O12 C95 C97 C98 173(2) . . . . ?
O11 C95 C97 C96 174(3) . . . . ?
O12 C95 C97 C96 -4(3) . . . . ?
C96 C97 C98 C99 2(3) . . . . ?
C95 C97 C98 C99 -176(2) . . . . ?
C97 C98 C99 C100 -2(3) . . . . ?
C98 C99 C100 N12 0(3) . . . . ?
N13 C101 C102 C103 1(3) . . . . ?
C101 C102 C103 C104 1(3) . . . . ?
C102 C103 C104 C105 -3(3) . . . . ?
C102 C103 C104 C106 -179.1(18) . . . . ?
C103 C104 C105 N13 2(2) . . . . ?
C106 C104 C105 N13 178.8(14) . . . . ?
C105 C104 C106 O17 168.6(19) . . . . ?
C103 C104 C106 O17 -15(3) . . . . ?
C105 C104 C106 O18 -12(2) . . . . ?
C103 C104 C106 O18 164.5(16) . . . . ?
O18 C107 C108 C109 -175.9(11) . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 O20 172.7(11) . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
O20 C110 C111 C112 -172.5(11) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
O18 C107 C112 C111 175.8(11) . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
N14 C114 C115 C116 2(3) . . . . ?
N14 C114 C115 C113 -175.7(17) . . . . ?
O19 C113 C115 C114 -172(2) . . . . ?
O20 C113 C115 C114 7(3) . . . . ?
O19 C113 C115 C116 10(3) . . . . ?
O20 C113 C115 C116 -170.8(17) . . . . ?
C114 C115 C116 C117 0(3) . . . . ?
C113 C115 C116 C117 177.9(18) . . . . ?
C115 C116 C117 C118 -1(3) . . . . ?
C116 C117 C118 N14 -1(3) . . . . ?
N15 C119 C120 C121 1(3) . . . . ?
C119 C120 C121 C122 -1(3) . . . . ?
C120 C121 C122 C123 -1(3) . . . . ?
C120 C121 C122 C124 177.7(19) . . . . ?
C121 C122 C123 N15 3(3) . . . . ?
C124 C122 C123 N15 -176.1(15) . . . . ?
C123 C122 C124 O9 -160.9(19) . . . . ?
C121 C122 C124 O9 20(3) . . . . ?
C123 C122 C124 O10 20(2) . . . . ?
C121 C122 C124 O10 -158.6(17) . . . . ?
O10 C125 C126 C127 175.5(12) . . . . ?
C130 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 O8 -176.8(12) . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
O8 C128 C129 C130 176.7(12) . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C125 0.0 . . . . ?
O10 C125 C130 C129 -175.6(11) . . . . ?
C126 C125 C130 C129 0.0 . . . . ?
N16 C132 C133 C134 -1(3) . . . . ?
N16 C132 C133 C131 176.1(15) . . . . ?
O7 C131 C133 C132 -169.7(18) . . . . ?
O8 C131 C133 C132 11(2) . . . . ?
O7 C131 C133 C134 7(3) . . . . ?
O8 C131 C133 C134 -172.5(16) . . . . ?
C132 C133 C134 C135 2(3) . . . . ?
C131 C133 C134 C135 -175.3(16) . . . . ?
C133 C134 C135 C136 -1(3) . . . . ?
C134 C135 C136 N16 0(3) . . . . ?
C9 C8 N2 C12 -3(3) . . . . ?
C9 C8 N2 Pd2 -175.9(19) . . . . ?
C11 C12 N2 C8 4(3) . . . . ?
C11 C12 N2 Pd2 177.8(14) . . . . ?
C22 C21 N3 C25 -3(2) . . . . ?
C22 C21 N3 Pd4 177.8(12) . . . . ?
C24 C25 N3 C21 3(2) . . . . ?
C24 C25 N3 Pd4 -177.8(14) . . . . ?
C34 C33 N5 C37 -4(3) . . . . ?
C34 C33 N5 Pd2 -175.4(15) . . . . ?
C36 C37 N5 C33 2(3) . . . . ?
C36 C37 N5 Pd2 173.2(17) . . . . ?
C47 C46 N6 C50 -4(3) . . . . ?
C47 C46 N6 Pd4 176.1(13) . . . . ?
C49 C50 N6 C46 5(3) . . . . ?
C49 C50 N6 Pd4 -174.8(16) . . . . ?
C52 C51 N7 C55 6(5) . . . . ?
C52 C51 N7 Pd1 -176(3) . . . . ?
C54 C55 N7 C51 4(4) . . . . ?
C54 C55 N7 Pd1 -175(2) . . . . ?
C61 C62 N8 C58 4(3) . . . . ?
C61 C62 N8 Pd2 -179.4(14) . . . . ?
C59 C58 N8 C62 -9(3) . . . . ?
C59 C58 N8 Pd2 174.2(17) . . . . ?
C72 C71 N9 C75 1(3) . . . . ?
C72 C71 N9 Pd3 -174.5(13) . . . . ?
C74 C75 N9 C71 -2(3) . . . . ?
C74 C75 N9 Pd3 173.8(15) . . . . ?
C97 C96 N12 C100 -1(3) . . . . ?
C97 C96 N12 Pd3 178.8(14) . . . . ?
C99 C100 N12 C96 1(2) . . . . ?
C99 C100 N12 Pd3 -178.8(14) . . . . ?
C102 C101 N13 C105 -1(3) . . . . ?
C102 C101 N13 Pd3 -179.8(14) . . . . ?
C104 C105 N13 C101 -1(2) . . . . ?
C104 C105 N13 Pd3 178.1(11) . . . . ?
C115 C114 N14 C118 -4(3) . . . . ?
C115 C114 N14 Pd4 176.5(13) . . . . ?
C117 C118 N14 C114 3(3) . . . . ?
C117 C118 N14 Pd4 -176.7(14) . . . . ?
C120 C119 N15 C123 0(3) . . . . ?
C120 C119 N15 Pd3 177.1(16) . . . . ?
C122 C123 N15 C119 -2(2) . . . . ?
C122 C123 N15 Pd3 -179.3(13) . . . . ?
C133 C132 N16 C136 -1(2) . . . . ?
C133 C132 N16 Pd4 -171.7(12) . . . . ?
C135 C136 N16 C132 1(3) . . . . ?
C135 C136 N16 Pd4 172.3(15) . . . . ?
O2 C7 O1 C6 4(5) . . . . ?
C9 C7 O1 C6 179(3) . . . . ?
C4 C6 O1 C7 -175(3) . . . . ?
O4 C13 O3 C14 -13(3) . . . . ?
C11 C13 O3 C14 165(2) . . . . ?
C15 C14 O3 C13 112(2) . . . . ?
C19 C14 O3 C13 -70(3) . . . . ?
O6 C20 O5 C17 14(3) . . . . ?
C22 C20 O5 C17 -160.7(19) . . . . ?
C16 C17 O5 C20 -114(2) . . . . ?
C18 C17 O5 C20 66(3) . . . . ?
O7 C131 O8 C128 8(3) . . . . ?
C133 C131 O8 C128 -172.3(13) . . . . ?
C127 C128 O8 C131 -115.8(13) . . . . ?
C129 C128 O8 C131 67.4(15) . . . . ?
O9 C124 O10 C125 -3(3) . . . . ?
C122 C124 O10 C125 175.9(13) . . . . ?
C126 C125 O10 C124 67.0(15) . . . . ?
C130 C125 O10 C124 -117.4(13) . . . . ?
O11 C95 O12 C92 5(4) . . . . ?
C97 C95 O12 C92 -177.3(19) . . . . ?
C91 C92 O12 C95 -96(2) . . . . ?
C93 C92 O12 C95 89(2) . . . . ?
O13 C88 O14 C89 -12(4) . . . . ?
C86 C88 O14 C89 176(2) . . . . ?
C90 C89 O14 C88 94(2) . . . . ?
C94 C89 O14 C88 -89(2) . . . . ?
O15 C82 O16 C81 6(4) . . . . ?
C84 C82 O16 C81 -176(2) . . . . ?
C79 C81 O16 C82 175(2) . . . . ?
O17 C106 O18 C107 5(3) . . . . ?
C104 C106 O18 C107 -175.1(13) . . . . ?
C108 C107 O18 C106 -120.5(13) . . . . ?
C112 C107 O18 C106 63.7(15) . . . . ?
O19 C113 O20 C110 -11(3) . . . . ?
C115 C113 O20 C110 170.1(14) . . . . ?
C109 C110 O20 C113 129.7(14) . . . . ?
C111 C110 O20 C113 -57.7(17) . . . . ?
O22 C70 O21 C67 -12(3) . . . . ?
C72 C70 O21 C67 163.0(17) . . . . ?
C68 C67 O21 C70 -66.9(19) . . . . ?
C66 C67 O21 C70 118.4(17) . . . . ?
O24 C63 O23 C64 7(3) . . . . ?
C61 C63 O23 C64 -170.4(14) . . . . ?
C65 C64 O23 C63 -120.9(14) . . . . ?
C69 C64 O23 C63 67.4(16) . . . . ?
O25 C57 O26 C56 5(5) . . . . ?
C59 C57 O26 C56 -178(3) . . . . ?
C54 C56 O26 C57 -176(3) . . . . ?
O28 C32 O27 C31 -4(4) . . . . ?
C34 C32 O27 C31 177(2) . . . . ?
C29 C31 O27 C32 -175(2) . . . . ?
O30 C38 O29 C39 11(4) . . . . ?
C36 C38 O29 C39 -165(2) . . . . ?
C44 C39 O29 C38 95(3) . . . . ?
C40 C39 O29 C38 -92(2) . . . . ?
O32 C45 O31 C42 -7(3) . . . . ?
C47 C45 O31 C42 175.1(19) . . . . ?
C41 C42 O31 C45 116(2) . . . . ?
C43 C42 O31 C45 -65(3) . . . . ?
