#------------------------------------------------------------------------------
#$Date: 2025-10-16 02:54:37 +0300 (Thu, 16 Oct 2025) $
#$Revision: 302890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/96/7719626.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_7719626
loop_
_publ_author_name
'Kumar, Ashish'
'Krishnaswamy, Shobhana'
'Chand, Dillip Kumar'
_publ_section_title
;
 Isomeric double-cavity coordination cages: to encapsulate or not to
 encapsulate the guest
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02147B
_journal_year                    2025
_chemical_formula_sum            'C178 H154 N32 O40 Pd3 S8'
_chemical_formula_weight         3957.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-20 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.781(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3839(9)
_cell_length_b                   51.559(2)
_cell_length_c                   28.5511(14)
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.79
_cell_volume                     23692(2)
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            263667
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.069
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_min         2.479
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       block
_exptl_crystal_F_000             8128
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.125
_refine_diff_density_max         2.805
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1255
_refine_ls_number_reflns         20982
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1554P)²+86.2164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15599
_reflns_number_total             20982
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02147b2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_cell_volume        23693(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7719626
_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   0.912
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
C1 C 0.1018(5) 0.26060(11) 0.5723(2) 0.0740(19) Uani 1 1 d . . . . .
H1 H 0.077026 0.246569 0.586125 0.089 Uiso 1 1 calc R U . . .
C2 C 0.1746(6) 0.25676(12) 0.5550(3) 0.096(3) Uani 1 1 d . . . . .
H2 H 0.199880 0.240102 0.557396 0.115 Uiso 1 1 calc R U . . .
C3 C 0.2100(5) 0.27645(12) 0.5347(3) 0.088(2) Uani 1 1 d . . . . .
H3 H 0.260022 0.273764 0.523050 0.106 Uiso 1 1 calc R U . . .
C4 C 0.1721(4) 0.30078(11) 0.5311(2) 0.0665(17) Uani 1 1 d . . . . .
C5 C 0.1020(4) 0.30395(9) 0.54949(19) 0.0533(13) Uani 1 1 d . . . . .
H5 H 0.077185 0.320641 0.548197 0.064 Uiso 1 1 calc R U . . .
C6 C 0.2492(5) 0.32266(11) 0.4766(3) 0.076(2) Uani 1 1 d . . . . .
C7 C 0.2746(4) 0.34852(10) 0.4603(2) 0.0657(17) Uani 1 1 d . . . . .
C8 C 0.3444(5) 0.34931(12) 0.4401(3) 0.084(2) Uani 1 1 d . . . . .
H8 H 0.375302 0.333919 0.437816 0.100 Uiso 1 1 calc R U . . .
C9 C 0.3697(5) 0.37252(12) 0.4229(4) 0.103(3) Uani 1 1 d . . . . .
H9 H 0.416128 0.372839 0.407379 0.123 Uiso 1 1 calc R U . . .
C10 C 0.3276(5) 0.39524(12) 0.4285(3) 0.088(2) Uani 1 1 d . . . . .
H10 H 0.347693 0.411295 0.418833 0.106 Uiso 1 1 calc R U . . .
C11 C 0.2565(4) 0.39468(10) 0.4479(2) 0.0619(15) Uani 1 1 d . . . . .
C12 C 0.2300(4) 0.37144(10) 0.4639(2) 0.0611(15) Uani 1 1 d . . . . .
H12 H 0.181383 0.370971 0.477541 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2045(4) 0.41836(10) 0.4516(2) 0.0591(15) Uani 1 1 d . . . . .
C14 C 0.1397(3) 0.47025(9) 0.47559(17) 0.0437(11) Uani 1 1 d . . . . .
H14 H 0.110651 0.455887 0.485330 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2112(3) 0.46611(9) 0.45792(18) 0.0463(12) Uani 1 1 d . . . . .
C16 C 0.2546(4) 0.48678(10) 0.44402(19) 0.0510(12) Uani 1 1 d . . . . .
H16 H 0.304143 0.484019 0.431969 0.061 Uiso 1 1 calc R U . . .
C17 C 0.2242(3) 0.51186(9) 0.44800(18) 0.0476(12) Uani 1 1 d . . . . .
C18 C 0.1513(3) 0.51504(8) 0.46548(17) 0.0425(11) Uani 1 1 d . . . . .
H18 H 0.129868 0.532016 0.467765 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3221(4) 0.53530(12) 0.4071(3) 0.0746(19) Uani 1 1 d . . . . .
C20 C 0.3515(4) 0.56161(12) 0.3948(2) 0.0664(16) Uani 1 1 d . . . . .
C21 C 0.4218(5) 0.56279(15) 0.3765(4) 0.117(4) Uani 1 1 d . . . . .
H21 H 0.451627 0.547299 0.373204 0.140 Uiso 1 1 calc R U . . .
C22 C 0.4511(6) 0.58626(17) 0.3625(5) 0.136(5) Uani 1 1 d . . . . .
H22 H 0.500304 0.586675 0.349410 0.163 Uiso 1 1 calc R U . . .
C23 C 0.4094(5) 0.60889(15) 0.3675(3) 0.093(3) Uani 1 1 d . . . . .
H23 H 0.429735 0.624933 0.358021 0.111 Uiso 1 1 calc R U . . .
C24 C 0.3370(4) 0.60821(11) 0.3867(2) 0.0593(14) Uani 1 1 d . . . . .
C25 C 0.3092(4) 0.58441(10) 0.4003(2) 0.0529(13) Uani 1 1 d . . . . .
H25 H 0.260223 0.583736 0.413632 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2838(4) 0.63142(10) 0.39099(19) 0.0533(13) Uani 1 1 d . . . . .
C27 C 0.1892(3) 0.68152(9) 0.38870(18) 0.0490(12) Uani 1 1 d . . . . .
H27 H 0.167130 0.667681 0.404422 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2636(3) 0.67793(9) 0.37254(18) 0.0493(12) Uani 1 1 d . . . . .
C29 C 0.2950(4) 0.69898(10) 0.3495(2) 0.0564(14) Uani 1 1 d . . . . .
H29 H 0.345935 0.697302 0.338381 0.068 Uiso 1 1 calc R U . . .
C30 C 0.2514(4) 0.72180(10) 0.34336(19) 0.0547(14) Uani 1 1 d . . . . .
H30 H 0.271980 0.735981 0.327762 0.066 Uiso 1 1 calc R U . . .
C31 C 0.1778(4) 0.72422(9) 0.35977(18) 0.0507(13) Uani 1 1 d . . . . .
H31 H 0.147744 0.740048 0.355102 0.061 Uiso 1 1 calc R U . . .
C32 C 0.0522(4) 0.28114(10) 0.69054(19) 0.0601(15) Uani 1 1 d . . . . .
H32 H 0.040850 0.263517 0.682034 0.072 Uiso 1 1 calc R U . . .
C33 C 0.0949(4) 0.28697(10) 0.7346(2) 0.0682(18) Uani 1 1 d . . . . .
H33 H 0.112803 0.273421 0.756712 0.082 Uiso 1 1 calc R U . . .
C34 C 0.1130(4) 0.31266(10) 0.7479(2) 0.0637(16) Uani 1 1 d . . . . .
H34 H 0.142910 0.316872 0.778740 0.076 Uiso 1 1 calc R U . . .
C35 C 0.0860(3) 0.33187(9) 0.71464(18) 0.0492(12) Uani 1 1 d . . . . .
C36 C 0.0434(3) 0.32494(9) 0.67030(17) 0.0456(11) Uani 1 1 d . . . . .
H36 H 0.026237 0.338144 0.647357 0.055 Uiso 1 1 calc R U . . .
C37 C 0.1062(4) 0.37069(9) 0.76626(17) 0.0489(12) Uani 1 1 d . . . . .
C38 C 0.1131(4) 0.39956(10) 0.76671(17) 0.0507(13) Uani 1 1 d . . . . .
C39 C 0.1380(4) 0.41098(10) 0.81149(17) 0.0554(14) Uani 1 1 d . . . . .
H39 H 0.152151 0.400393 0.839048 0.066 Uiso 1 1 calc R U . . .
C40 C 0.1420(4) 0.43775(11) 0.81572(18) 0.0596(15) Uani 1 1 d . . . . .
H40 H 0.158031 0.445421 0.846317 0.072 Uiso 1 1 calc R U . . .
C41 C 0.1228(4) 0.45348(10) 0.77571(18) 0.0599(15) Uani 1 1 d . . . . .
H41 H 0.125228 0.471814 0.778919 0.072 Uiso 1 1 calc R U . . .
C42 C 0.1001(4) 0.44220(9) 0.73085(17) 0.0529(13) Uani 1 1 d . . . . .
C43 C 0.0943(4) 0.41532(10) 0.72670(17) 0.0518(13) Uani 1 1 d . . . . .
H43 H 0.077283 0.407679 0.696158 0.062 Uiso 1 1 calc R U . . .
C44 C 0.0772(4) 0.45765(10) 0.68545(18) 0.0583(15) Uani 1 1 d . . . . .
C45 C 0.0607(3) 0.49323(9) 0.60187(17) 0.0475(12) Uani 1 1 d . . . . .
H45 H 0.043411 0.475907 0.594218 0.057 Uiso 1 1 calc R U . . .
C46 C 0.0915(4) 0.49998(9) 0.64872(19) 0.0575(15) Uani 1 1 d . . . . .
C47 C 0.1153(4) 0.52564(10) 0.66007(19) 0.0652(17) Uani 1 1 d . . . . .
H47 H 0.136012 0.530503 0.692182 0.078 Uiso 1 1 calc R U . . .
C48 C 0.1082(4) 0.54377(9) 0.62403(18) 0.0542(14) Uani 1 1 d . . . . .
C49 C 0.0780(3) 0.53577(8) 0.57730(17) 0.0450(11) Uani 1 1 d . . . . .
H49 H 0.073596 0.548066 0.552177 0.054 Uiso 1 1 calc R U . . .
C50 C 0.1499(6) 0.58228(11) 0.6745(2) 0.087(2) Uani 1 1 d . . . . .
C51 C 0.1760(6) 0.60954(11) 0.6734(2) 0.086(2) Uani 1 1 d . . . . .
C52 C 0.2296(9) 0.61948(15) 0.7136(3) 0.166(6) Uani 1 1 d . . . . .
H52 H 0.246723 0.608742 0.740680 0.200 Uiso 1 1 calc R U . . .
C53 C 0.2578(10) 0.64501(15) 0.7139(3) 0.187(7) Uani 1 1 d . . . . .
H53 H 0.295510 0.651287 0.740918 0.224 Uiso 1 1 calc R U . . .
C54 C 0.2325(8) 0.66097(14) 0.6765(3) 0.141(5) Uani 1 1 d . . . . .
H54 H 0.252906 0.678229 0.677055 0.169 Uiso 1 1 calc R U . . .
C55 C 0.1757(5) 0.65193(10) 0.6368(2) 0.079(2) Uani 1 1 d . . . . .
C56 C 0.1484(5) 0.62634(10) 0.63544(19) 0.0657(17) Uani 1 1 d . . . . .
H56 H 0.110480 0.620236 0.608361 0.079 Uiso 1 1 calc R U . . .
C57 C 0.1418(5) 0.66892(10) 0.5944(2) 0.0680(18) Uani 1 1 d . . . . .
C58 C 0.1231(4) 0.70206(9) 0.50611(18) 0.0534(14) Uani 1 1 d . . . . .
H58 H 0.107997 0.684510 0.498941 0.064 Uiso 1 1 calc R U . . .
C59 C 0.1650(5) 0.70828(10) 0.5518(2) 0.0637(17) Uani 1 1 d . . . . .
C60 C 0.1867(5) 0.73381(11) 0.5608(2) 0.080(2) Uani 1 1 d . . . . .
H60 H 0.215965 0.738729 0.591479 0.096 Uiso 1 1 calc R U . . .
C61 C 0.1663(6) 0.75232(11) 0.5257(2) 0.090(3) Uani 1 1 d . . . . .
H61 H 0.181404 0.769937 0.532181 0.108 Uiso 1 1 calc R U . . .
C62 C 0.1244(5) 0.74521(10) 0.4817(2) 0.0712(19) Uani 1 1 d . . . . .
H62 H 0.109734 0.757993 0.457626 0.085 Uiso 1 1 calc R U . . .
C63 C -0.0171(3) 0.37589(9) 0.51348(17) 0.0437(11) Uani 1 1 d . . . . .
H63 H -0.009768 0.363454 0.490057 0.052 Uiso 1 1 calc R U . . .
C64 C -0.0055(3) 0.40131(9) 0.50497(16) 0.0421(11) Uani 1 1 d . . . . .
H64 H 0.010229 0.406448 0.475959 0.051 Uiso 1 1 calc R U . . .
C65 C -0.0496(3) 0.38570(9) 0.58649(16) 0.0431(11) Uani 1 1 d . . . . .
H65 H -0.064480 0.380353 0.615614 0.052 Uiso 1 1 calc R U . . .
C66 C -0.0396(3) 0.41156(9) 0.57790(18) 0.0455(11) Uani 1 1 d . . . . .
H66 H -0.049318 0.424036 0.600722 0.055 Uiso 1 1 calc R U . . .
C67 C 0.2399(4) 0.40210(13) 0.5956(2) 0.0719(19) Uani 1 1 d . . . . .
C68 C 0.3125(5) 0.40136(17) 0.5785(3) 0.092(2) Uani 1 1 d . . . . .
H68 H 0.337576 0.385250 0.573416 0.111 Uiso 1 1 calc R U . . .
C69 C 0.3495(6) 0.4251(2) 0.5685(3) 0.112(3) Uani 1 1 d . . . . .
H69 H 0.400622 0.424751 0.557323 0.135 Uiso 1 1 calc R U . . .
C70 C 0.3130(7) 0.44846(18) 0.5746(3) 0.102(3) Uani 1 1 d . . . . .
C71 C 0.2402(6) 0.44818(15) 0.5903(3) 0.102(3) Uani 1 1 d . . . . .
H71 H 0.214017 0.464292 0.594145 0.123 Uiso 1 1 calc R U . . .
C72 C 0.2017(5) 0.42568(12) 0.6012(3) 0.079(2) Uani 1 1 d . . . . .
H72 H 0.150457 0.426316 0.612107 0.095 Uiso 1 1 calc R U . . .
C73 C 0.3551(7) 0.4736(2) 0.5638(4) 0.145(5) Uani 1 1 d . . . . .
H73A H 0.313301 0.487271 0.556082 0.217 Uiso 1 1 calc R U . . .
H73B H 0.382840 0.470856 0.536596 0.217 Uiso 1 1 calc R U . . .
H73C H 0.396303 0.478731 0.591724 0.217 Uiso 1 1 calc R U . . .
C74 C 0.3009(4) 0.61326(12) 0.5192(2) 0.0629(15) Uani 1 1 d . . . . .
C75 C 0.3806(5) 0.61025(14) 0.5108(3) 0.0789(19) Uani 1 1 d . . . . .
H75 H 0.405840 0.593603 0.512578 0.095 Uiso 1 1 calc R U . . .
C76 C 0.4232(5) 0.63195(15) 0.4997(3) 0.090(2) Uani 1 1 d . . . . .
H76 H 0.477582 0.629880 0.493175 0.108 Uiso 1 1 calc R U . . .
C77 C 0.3891(5) 0.65633(15) 0.4980(3) 0.086(2) Uani 1 1 d . . . . .
C78 C 0.3104(5) 0.65874(13) 0.5068(3) 0.081(2) Uani 1 1 d . . . . .
H78 H 0.286248 0.675527 0.505796 0.098 Uiso 1 1 calc R U . . .
C79 C 0.2641(5) 0.63751(12) 0.5173(2) 0.0714(17) Uani 1 1 d . . . . .
H79 H 0.209204 0.639635 0.522990 0.086 Uiso 1 1 calc R U . . .
C80 C 0.4366(6) 0.67981(17) 0.4867(4) 0.124(4) Uani 1 1 d . . . . .
H80A H 0.491970 0.674514 0.481999 0.186 Uiso 1 1 calc R U . . .
H80B H 0.442082 0.692171 0.513170 0.186 Uiso 1 1 calc R U . . .
H80C H 0.406686 0.688031 0.457527 0.186 Uiso 1 1 calc R U . . .
N1 N 0.0664(3) 0.28427(7) 0.56954(16) 0.0520(11) Uani 1 1 d . . . . .
N2 N 0.2028(4) 0.32277(8) 0.5109(2) 0.0677(14) Uani 1 1 d . . . . .
H2A H 0.190667 0.338004 0.521677 0.081 Uiso 1 1 calc R U . . .
N3 N 0.2454(3) 0.44140(8) 0.45393(18) 0.0553(11) Uani 1 1 d . . . . .
H3A H 0.298692 0.440775 0.452805 0.066 Uiso 1 1 calc R U . . .
N4 N 0.1103(3) 0.49465(7) 0.47927(13) 0.0390(9) Uani 1 1 d . . . . .
N5 N 0.2637(3) 0.53451(8) 0.43469(16) 0.0524(11) Uani 1 1 d . . . . .
H5A H 0.248620 0.549422 0.445458 0.063 Uiso 1 1 calc R U . . .
N6 N 0.3089(3) 0.65465(8) 0.37627(17) 0.0566(11) Uani 1 1 d . . . . .
H6 H 0.358206 0.655157 0.368310 0.068 Uiso 1 1 calc R U . . .
N7 N 0.1480(3) 0.70430(7) 0.38244(14) 0.0451(10) Uani 1 1 d . . . . .
N8 N 0.0251(3) 0.30012(7) 0.65826(14) 0.0452(9) Uani 1 1 d . . . . .
N9 N 0.1023(3) 0.35873(7) 0.72365(14) 0.0510(11) Uani 1 1 d . . . . .
H9A H 0.110583 0.368356 0.699521 0.061 Uiso 1 1 calc R U . . .
N10 N 0.1000(4) 0.48260(8) 0.68681(15) 0.0707(16) Uani 1 1 d . . . . .
H10A H 0.122979 0.488758 0.714940 0.085 Uiso 1 1 calc R U . . .
N11 N 0.0551(3) 0.51117(7) 0.56700(13) 0.0398(9) Uani 1 1 d . . . . .
N12 N 0.1319(4) 0.56999(8) 0.63167(15) 0.0621(13) Uani 1 1 d . . . . .
H12A H 0.135408 0.579273 0.606254 0.075 Uiso 1 1 calc R U . . .
N13 N 0.1864(4) 0.68999(8) 0.58802(17) 0.0713(16) Uani 1 1 d . . . . .
H13 H 0.233133 0.692501 0.608405 0.086 Uiso 1 1 calc R U . . .
N14 N 0.1034(3) 0.71999(7) 0.47201(15) 0.0529(11) Uani 1 1 d . . . . .
N15 N -0.0385(3) 0.36783(7) 0.55379(13) 0.0396(9) Uani 1 1 d . . . . .
N16 N -0.0162(3) 0.41945(7) 0.53754(13) 0.0400(9) Uani 1 1 d . . . . .
O1 O 0.2707(4) 0.30266(8) 0.4589(2) 0.107(2) Uani 1 1 d . . . . .
O2 O 0.1298(3) 0.41650(7) 0.45155(19) 0.0766(13) Uani 1 1 d . . . . .
O3 O 0.3483(4) 0.51594(9) 0.3900(3) 0.123(3) Uani 1 1 d . . . . .
O4 O 0.2187(3) 0.62863(7) 0.40500(14) 0.0565(9) Uani 1 1 d . . . . .
O5 O 0.1018(3) 0.35868(7) 0.80289(12) 0.0658(12) Uani 1 1 d . . . . .
O6 O 0.0416(4) 0.44808(8) 0.64992(14) 0.110(2) Uani 1 1 d . . . . .
O7 O 0.1431(5) 0.57167(9) 0.71253(16) 0.126(3) Uani 1 1 d . . . . .
O8 O 0.0770(3) 0.66354(7) 0.56753(14) 0.0654(11) Uani 1 1 d . . . . .
O9 O -0.0481(2) 0.34319(6) 0.56223(12) 0.0473(8) Uani 1 1 d . . . . .
O10 O -0.0055(2) 0.44411(6) 0.52977(12) 0.0480(8) Uani 1 1 d . . . . .
S1 S 0.19116(10) 0.37274(3) 0.60751(5) 0.0574(4) Uani 1 1 d . . . . .
O11 O 0.1495(2) 0.36314(7) 0.56116(13) 0.0524(9) Uani 1 1 d . . . . .
O12 O 0.2560(3) 0.35566(11) 0.6304(2) 0.0987(18) Uani 1 1 d . . . . .
O13 O 0.1325(3) 0.37947(8) 0.63744(14) 0.0713(12) Uani 1 1 d . . . . .
S2 S 0.24296(10) 0.58497(3) 0.52924(6) 0.0616(4) Uani 1 1 d . . . . .
O14 O 0.2066(3) 0.57520(8) 0.48162(16) 0.0753(12) Uani 1 1 d . . . . .
O15 O 0.1773(3) 0.59343(8) 0.55280(14) 0.0647(10) Uani 1 1 d . . . . .
O16 O 0.2981(4) 0.56774(10) 0.5558(2) 0.0993(17) Uani 1 1 d . . . . .
Pd1 Pd -0.04049(3) 0.29030(2) 0.59341(2) 0.04549(15) Uani 1 1 d . . . . .
Pd2 Pd 0.000000 0.500000 0.500000 0.03701(15) Uani 1 2 d S . P . .
S3 S 0.0667(3) 0.79073(6) 0.36148(15) 0.0969(13) Uani 0.604(4) 1 d D U P A 1
C81 C 0.0358(7) 0.82318(13) 0.3450(4) 0.101(3) Uani 0.604(4) 1 d G U P A 1
C82 C 0.0733(6) 0.84453(16) 0.3699(3) 0.091(3) Uani 0.604(4) 1 d G U P A 1
H82 H 0.116768 0.842110 0.396677 0.109 Uiso 0.604(4) 1 calc R U P A 1
C83 C 0.0473(7) 0.86944(14) 0.3556(3) 0.104(3) Uani 0.604(4) 1 d DG U P A 1
H83 H 0.072962 0.884040 0.372639 0.124 Uiso 0.604(4) 1 calc R U P A 1
C84 C -0.0163(8) 0.87299(15) 0.3165(4) 0.146(4) Uani 0.604(4) 1 d DG U P A 1
C85 C -0.0538(7) 0.8516(2) 0.2916(4) 0.169(5) Uani 0.604(4) 1 d DG U P A 1
H85 H -0.097261 0.854055 0.264861 0.202 Uiso 0.604(4) 1 calc R U P A 1
C86 C -0.0278(8) 0.82672(17) 0.3059(4) 0.149(4) Uani 0.604(4) 1 d G U P A 1
H86 H -0.053456 0.812125 0.288898 0.179 Uiso 0.604(4) 1 calc R U P A 1
C87 C -0.0486(15) 0.8993(3) 0.3034(8) 0.219(9) Uani 0.604(4) 1 d D U P A 1
H87A H -0.092872 0.898322 0.275165 0.328 Uiso 0.604(4) 1 calc R U P A 1
H87B H -0.070787 0.906830 0.329982 0.328 Uiso 0.604(4) 1 calc R U P A 1
H87C H -0.003512 0.910308 0.296410 0.328 Uiso 0.604(4) 1 calc R U P A 1
O17 O 0.1520(6) 0.78982(13) 0.3701(4) 0.157(5) Uani 0.604(4) 1 d D U P A 1
O18 O 0.0284(8) 0.7833(3) 0.3978(4) 0.166(6) Uani 0.604(4) 1 d D U P A 1
O19 O 0.0341(7) 0.7758(2) 0.3189(4) 0.182(6) Uani 0.604(4) 1 d D U P A 1
S3' S 0.0025(7) 0.79452(12) 0.3659(3) 0.118(2) Uani 0.396(4) 1 d D U P A 2
C81' C -0.0979(9) 0.7917(3) 0.3288(5) 0.109(4) Uani 0.396(4) 1 d G U P A 2
C82' C -0.1035(8) 0.7859(3) 0.2808(5) 0.109(5) Uani 0.396(4) 1 d G U P A 2
H82' H -0.054441 0.784170 0.267835 0.130 Uiso 0.396(4) 1 calc R U P A 2
C83' C -0.1809(10) 0.7828(3) 0.2516(4) 0.111(5) Uani 0.396(4) 1 d DG U P A 2
H83' H -0.184754 0.778836 0.218804 0.133 Uiso 0.396(4) 1 calc R U P A 2
C84' C -0.2527(8) 0.7854(3) 0.2706(5) 0.115(5) Uani 0.396(4) 1 d DG U P A 2
C85' C -0.2471(9) 0.7911(3) 0.3186(5) 0.119(5) Uani 0.396(4) 1 d DG U P A 2
H85' H -0.296216 0.792892 0.331576 0.143 Uiso 0.396(4) 1 calc R U P A 2
C86' C -0.1697(11) 0.7943(3) 0.3478(4) 0.108(5) Uani 0.396(4) 1 d G U P A 2
H86' H -0.165904 0.798226 0.380608 0.129 Uiso 0.396(4) 1 calc R U P A 2
C87' C -0.3330(13) 0.7809(6) 0.2408(8) 0.158(9) Uani 0.396(4) 1 d D U P A 2
H87D H -0.325754 0.777118 0.208139 0.237 Uiso 0.396(4) 1 calc R U P A 2
H87E H -0.360032 0.766142 0.253199 0.237 Uiso 0.396(4) 1 calc R U P A 2
H87F H -0.367585 0.796406 0.240695 0.237 Uiso 0.396(4) 1 calc R U P A 2
O17' O -0.0113(16) 0.8076(3) 0.4074(6) 0.176(7) Uani 0.396(4) 1 d D U P A 2
O18' O 0.0293(9) 0.76965(17) 0.3741(5) 0.080(4) Uani 0.396(4) 1 d D U P A 2
O19' O 0.0529(13) 0.8097(3) 0.3418(7) 0.168(7) Uani 0.396(4) 1 d D U P A 2
S4 S 0.49275(15) 0.44835(4) 0.43579(17) 0.1598(16) Uani 1 1 d D . . . .
O20 O 0.4083(4) 0.45289(11) 0.4469(4) 0.183(5) Uani 1 1 d D . . . .
C88 C 0.4986(15) 0.4688(3) 0.3857(7) 0.261(10) Uani 1 1 d D . . . .
H88A H 0.552971 0.466647 0.376566 0.392 Uiso 1 1 calc R U . . .
H88B H 0.454767 0.463874 0.358809 0.392 Uiso 1 1 calc R U . . .
H88C H 0.491150 0.486894 0.394227 0.392 Uiso 1 1 calc R U . . .
C89 C 0.5536(6) 0.4697(2) 0.4727(4) 0.130(4) Uani 1 1 d D . . . .
H89A H 0.611263 0.468219 0.468089 0.196 Uiso 1 1 calc R U . . .
H89B H 0.533704 0.487405 0.465217 0.196 Uiso 1 1 calc R U . . .
H89C H 0.550888 0.465683 0.505908 0.196 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'
S S 0.1246 0.1234 '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'
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
N1 C1 C2 119.8(6) . . ?
N1 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.1(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 N2 117.1(5) . . ?
C3 C4 N2 124.4(6) . . ?
N1 C5 C4 122.5(5) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
O1 C6 N2 123.1(6) . . ?
O1 C6 C7 120.2(6) . . ?
N2 C6 C7 116.7(5) . . ?
C8 C7 C12 119.4(6) . . ?
C8 C7 C6 117.3(5) . . ?
C12 C7 C6 123.3(6) . . ?
C7 C8 C9 120.1(6) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.5(5) . . ?
C10 C11 C13 122.9(5) . . ?
C12 C11 C13 117.6(5) . . ?
C11 C12 C7 120.4(6) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
O2 C13 N3 123.4(5) . . ?
O2 C13 C11 121.0(5) . . ?
N3 C13 C11 115.6(5) . . ?
N4 C14 C15 120.7(4) . . ?
N4 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 N3 123.4(5) . . ?
C16 C15 N3 116.3(5) . . ?
C15 C16 C17 118.7(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 N5 117.7(4) . . ?
C16 C17 N5 123.5(5) . . ?
N4 C18 C17 121.6(4) . . ?
N4 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
O3 C19 N5 123.2(6) . . ?
O3 C19 C20 119.5(6) . . ?
N5 C19 C20 117.2(5) . . ?
C21 C20 C25 119.0(6) . . ?
C21 C20 C19 117.6(6) . . ?
C25 C20 C19 123.3(5) . . ?
C20 C21 C22 121.1(7) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 120.3(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 118.6(6) . . ?
C25 C24 C26 117.1(5) . . ?
C23 C24 C26 124.2(5) . . ?
C20 C25 C24 121.3(5) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
O4 C26 N6 122.8(5) . . ?
O4 C26 C24 119.5(5) . . ?
N6 C26 C24 117.6(5) . . ?
N7 C27 C28 121.2(5) . . ?
N7 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 N6 124.8(5) . . ?
C27 C28 C29 118.0(5) . . ?
N6 C28 C29 117.2(5) . . ?
C30 C29 C28 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
N7 C31 C30 120.7(5) . . ?
N7 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 N8 121.1(5) . . ?
C33 C32 H32 119.5 . . ?
N8 C32 H32 119.5 . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 118.0(5) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C36 C35 C34 119.1(5) . . ?
C36 C35 N9 117.7(4) . . ?
C34 C35 N9 123.1(5) . . ?
N8 C36 C35 122.3(4) . . ?
N8 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
O5 C37 N9 122.3(4) . . ?
O5 C37 C38 120.8(4) . . ?
N9 C37 C38 116.9(4) . . ?
C43 C38 C39 119.2(5) . . ?
C43 C38 C37 124.9(4) . . ?
C39 C38 C37 115.9(4) . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.7(5) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 119.6(5) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 119.7(5) . . ?
C41 C42 C44 123.4(4) . . ?
C43 C42 C44 116.8(4) . . ?
C38 C43 C42 120.8(4) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
O6 C44 N10 121.2(5) . . ?
O6 C44 C42 121.5(5) . . ?
N10 C44 C42 117.4(4) . . ?
N11 C45 C46 120.2(4) . . ?
N11 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 N10 123.9(4) . . ?
C45 C46 C47 119.8(5) . . ?
N10 C46 C47 116.3(5) . . ?
C48 C47 C46 119.1(5) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 118.6(4) . . ?
C47 C48 N12 123.5(5) . . ?
C49 C48 N12 117.9(4) . . ?
N11 C49 C48 121.6(4) . . ?
N11 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
O7 C50 N12 122.8(6) . . ?
O7 C50 C51 121.0(5) . . ?
N12 C50 C51 116.2(6) . . ?
C56 C51 C52 118.1(6) . . ?
C56 C51 C50 123.8(6) . . ?
C52 C51 C50 118.1(6) . . ?
C53 C52 C51 120.4(7) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 121.1(8) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 119.7(7) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 119.8(6) . . ?
C56 C55 C57 117.3(5) . . ?
C54 C55 C57 122.8(6) . . ?
C55 C56 C51 120.7(6) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
O8 C57 N13 122.2(5) . . ?
O8 C57 C55 121.1(6) . . ?
N13 C57 C55 116.7(6) . . ?
N14 C58 C59 122.1(4) . . ?
N14 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C60 C59 C58 117.5(5) . . ?
C60 C59 N13 119.1(5) . . ?
C58 C59 N13 123.4(4) . . ?
C59 C60 C61 120.5(5) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 119.7(5) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
N14 C62 C61 120.6(5) . . ?
N14 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
N15 C63 C64 121.8(4) . . ?
N15 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C63 C64 N16 120.4(4) . . ?
C63 C64 H64 119.8 . . ?
N16 C64 H64 119.8 . . ?
N15 C65 C66 120.3(4) . . ?
N15 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
N16 C66 C65 120.7(4) . . ?
N16 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C68 C67 C72 120.3(6) . . ?
C68 C67 S1 119.8(6) . . ?
C72 C67 S1 119.8(6) . . ?
C67 C68 C69 118.8(9) . . ?
C67 C68 H68 120.6 . . ?
C69 C68 H68 120.6 . . ?
C70 C69 C68 121.3(9) . . ?
C70 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C71 C70 C69 117.8(7) . . ?
C71 C70 C73 122.5(11) . . ?
C69 C70 C73 119.7(11) . . ?
C70 C71 C72 123.4(9) . . ?
C70 C71 H71 118.3 . . ?
C72 C71 H71 118.3 . . ?
C71 C72 C67 118.4(8) . . ?
C71 C72 H72 120.8 . . ?
C67 C72 H72 120.8 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 120.9(6) . . ?
C75 C74 S2 118.9(5) . . ?
C79 C74 S2 120.1(5) . . ?
C74 C75 C76 118.8(7) . . ?
C74 C75 H75 120.6 . . ?
C76 C75 H75 120.6 . . ?
C77 C76 C75 121.9(8) . . ?
C77 C76 H76 119.0 . . ?
C75 C76 H76 119.0 . . ?
C78 C77 C76 117.9(7) . . ?
C78 C77 C80 120.7(8) . . ?
C76 C77 C80 121.4(9) . . ?
C77 C78 C79 122.6(7) . . ?
C77 C78 H78 118.7 . . ?
C79 C78 H78 118.7 . . ?
C74 C79 C78 117.8(7) . . ?
C74 C79 H79 121.1 . . ?
C78 C79 H79 121.1 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C1 N1 C5 119.3(5) . . ?
C1 N1 Pd1 120.7(4) . . ?
C5 N1 Pd1 119.9(3) . . ?
C6 N2 C4 126.0(5) . . ?
C6 N2 H2A 117.0 . . ?
C4 N2 H2A 117.0 . . ?
C13 N3 C15 126.6(5) . . ?
C13 N3 H3A 116.7 . . ?
C15 N3 H3A 116.7 . . ?
C18 N4 C14 119.8(4) . . ?
C18 N4 Pd2 120.1(3) . . ?
C14 N4 Pd2 119.9(3) . . ?
C19 N5 C17 126.1(5) . . ?
C19 N5 H5A 117.0 . . ?
C17 N5 H5A 117.0 . . ?
C26 N6 C28 126.2(5) . . ?
C26 N6 H6 116.9 . . ?
C28 N6 H6 116.9 . . ?
C27 N7 C31 120.5(5) . . ?
C27 N7 Pd1 121.3(3) . 5_566 ?
C31 N7 Pd1 118.2(4) . 5_566 ?
C36 N8 C32 118.9(4) . . ?
C36 N8 Pd1 121.8(3) . . ?
C32 N8 Pd1 119.3(3) . . ?
C37 N9 C35 125.5(4) . . ?
C37 N9 H9A 117.3 . . ?
C35 N9 H9A 117.3 . . ?
C44 N10 C46 127.4(4) . . ?
C44 N10 H10A 116.3 . . ?
C46 N10 H10A 116.3 . . ?
C49 N11 C45 120.6(4) . . ?
C49 N11 Pd2 122.0(3) . . ?
C45 N11 Pd2 117.1(3) . . ?
C50 N12 C48 126.3(5) . . ?
C50 N12 H12A 116.9 . . ?
C48 N12 H12A 116.9 . . ?
C57 N13 C59 125.4(5) . . ?
C57 N13 H13 117.3 . . ?
C59 N13 H13 117.3 . . ?
C58 N14 C62 119.7(5) . . ?
C58 N14 Pd1 120.1(3) . 5_566 ?
C62 N14 Pd1 120.2(4) . 5_566 ?
O9 N15 C63 121.5(4) . . ?
O9 N15 C65 120.0(4) . . ?
C63 N15 C65 118.5(4) . . ?
O10 N16 C66 120.6(4) . . ?
O10 N16 C64 121.1(4) . . ?
C66 N16 C64 118.3(4) . . ?
O12 S1 O13 113.3(3) . . ?
O12 S1 O11 112.6(3) . . ?
O13 S1 O11 111.6(3) . . ?
O12 S1 C67 106.8(3) . . ?
O13 S1 C67 106.4(3) . . ?
O11 S1 C67 105.5(3) . . ?
O16 S2 O15 113.9(3) . . ?
O16 S2 O14 113.4(3) . . ?
O15 S2 O14 109.1(3) . . ?
O16 S2 C74 107.4(3) . . ?
O15 S2 C74 107.0(3) . . ?
O14 S2 C74 105.5(3) . . ?
N1 Pd1 N8 90.08(18) . . ?
N1 Pd1 N7 179.01(15) . 5_566 ?
N8 Pd1 N7 90.08(17) . 5_566 ?
N1 Pd1 N14 88.42(19) . 5_566 ?
N8 Pd1 N14 178.43(19) . 5_566 ?
N7 Pd1 N14 91.42(18) 5_566 5_566 ?
N4 Pd2 N4 180.0 5_566 . ?
N4 Pd2 N11 92.88(16) 5_566 5_566 ?
N4 Pd2 N11 87.12(16) . 5_566 ?
N4 Pd2 N11 87.12(16) 5_566 . ?
N4 Pd2 N11 92.88(16) . . ?
N11 Pd2 N11 180.0 5_566 . ?
O18 S3 O17 116.9(6) . . ?
O18 S3 O19 109.7(6) . . ?
O17 S3 O19 109.5(7) . . ?
O18 S3 C81 108.4(9) . . ?
O17 S3 C81 108.0(5) . . ?
O19 S3 C81 103.5(6) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 S3 122.1(5) . . ?
C86 C81 S3 117.9(5) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 C87 120.2(4) . . ?
C85 C84 C87 119.7(4) . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O18' S3' O19' 114.0(10) . . ?
O18' S3' O17' 113.7(8) . . ?
O19' S3' O17' 110.1(8) . . ?
O18' S3' C81' 104.9(9) . . ?
O19' S3' C81' 108.4(11) . . ?
O17' S3' C81' 105.1(13) . . ?
C82' C81' C86' 120.0 . . ?
C82' C81' S3' 119.0(9) . . ?
C86' C81' S3' 121.0(10) . . ?
C83' C82' C81' 120.0 . . ?
C83' C82' H82' 120.0 . . ?
C81' C82' H82' 120.0 . . ?
C82' C83' C84' 120.0 . . ?
C82' C83' H83' 120.0 . . ?
C84' C83' H83' 120.0 . . ?
C85' C84' C83' 120.0 . . ?
C85' C84' C87' 120.0(4) . . ?
C83' C84' C87' 119.9(4) . . ?
C84' C85' C86' 120.0 . . ?
C84' C85' H85' 120.0 . . ?
C86' C85' H85' 120.0 . . ?
C85' C86' C81' 120.0 . . ?
C85' C86' H86' 120.0 . . ?
C81' C86' H86' 120.0 . . ?
C84' C87' H87D 109.5 . . ?
C84' C87' H87E 109.5 . . ?
H87D C87' H87E 109.5 . . ?
C84' C87' H87F 109.5 . . ?
H87D C87' H87F 109.5 . . ?
H87E C87' H87F 109.5 . . ?
O20 S4 C89 103.0(6) . . ?
O20 S4 C88 105.5(8) . . ?
C89 S4 C88 90.1(8) . . ?
S4 C88 H88A 109.5 . . ?
S4 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
S4 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
S4 C89 H89A 109.5 . . ?
S4 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
S4 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 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
C1 N1 1.348(7) . ?
C1 C2 1.389(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.352(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(8) . ?
C4 N2 1.407(7) . ?
C5 N1 1.350(7) . ?
C5 H5 0.9500 . ?
C6 O1 1.228(7) . ?
C6 N2 1.348(8) . ?
C6 C7 1.496(8) . ?
C7 C8 1.375(9) . ?
C7 C12 1.403(7) . ?
C8 C9 1.385(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(8) . ?
C11 C13 1.504(7) . ?
C12 H12 0.9500 . ?
C13 O2 1.227(7) . ?
C13 N3 1.360(7) . ?
C14 N4 1.359(6) . ?
C14 C15 1.376(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(7) . ?
C15 N3 1.405(6) . ?
C16 C17 1.398(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(7) . ?
C17 N5 1.421(6) . ?
C18 N4 1.346(6) . ?
C18 H18 0.9500 . ?
C19 O3 1.223(8) . ?
C19 N5 1.349(8) . ?
C19 C20 1.502(8) . ?
C20 C21 1.353(10) . ?
C20 C25 1.389(8) . ?
C21 C22 1.389(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(8) . ?
C24 C26 1.499(8) . ?
C25 H25 0.9500 . ?
C26 O4 1.215(7) . ?
C26 N6 1.358(7) . ?
C27 N7 1.350(6) . ?
C27 C28 1.394(8) . ?
C27 H27 0.9500 . ?
C28 N6 1.405(7) . ?
C28 C29 1.415(7) . ?
C29 C30 1.371(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(8) . ?
C30 H30 0.9500 . ?
C31 N7 1.353(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.355(8) . ?
C32 N8 1.360(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(7) . ?
C35 N9 1.424(6) . ?
C36 N8 1.344(6) . ?
C36 H36 0.9500 . ?
C37 O5 1.229(6) . ?
C37 N9 1.355(6) . ?
C37 C38 1.493(7) . ?
C38 C43 1.388(7) . ?
C38 C39 1.398(7) . ?
C39 C40 1.386(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.393(7) . ?
C42 C44 1.508(7) . ?
C43 H43 0.9500 . ?
C44 O6 1.180(6) . ?
C44 N10 1.338(7) . ?
C45 N11 1.350(6) . ?
C45 C46 1.383(7) . ?
C45 H45 0.9500 . ?
C46 N10 1.396(6) . ?
C46 C47 1.400(7) . ?
C47 C48 1.379(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(7) . ?
C48 N12 1.412(6) . ?
C49 N11 1.339(6) . ?
C49 H49 0.9500 . ?
C50 O7 1.239(8) . ?
C50 N12 1.361(7) . ?
C50 C51 1.471(9) . ?
C51 C56 1.396(8) . ?
C51 C52 1.404(10) . ?
C52 C53 1.395(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.351(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.405(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(8) . ?
C55 C57 1.513(8) . ?
C56 H56 0.9500 . ?
C57 O8 1.219(8) . ?
C57 N13 1.340(8) . ?
C58 N14 1.338(6) . ?
C58 C59 1.393(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.375(7) . ?
C59 N13 1.395(7) . ?
C60 C61 1.379(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.366(8) . ?
C61 H61 0.9500 . ?
C62 N14 1.360(6) . ?
C62 H62 0.9500 . ?
C63 N15 1.331(6) . ?
C63 C64 1.353(7) . ?
C63 H63 0.9500 . ?
C64 N16 1.353(6) . ?
C64 H64 0.9500 . ?
C65 N15 1.348(6) . ?
C65 C66 1.371(7) . ?
C65 H65 0.9500 . ?
C66 N16 1.344(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.368(11) . ?
C67 C72 1.390(10) . ?
C67 S1 1.774(6) . ?
C68 C69 1.417(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.372(14) . ?
C69 H69 0.9500 . ?
C70 C71 1.351(14) . ?
C70 C73 1.526(10) . ?
C71 C72 1.383(9) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.380(10) . ?
C74 C79 1.384(9) . ?
C74 S2 1.792(6) . ?
C75 C76 1.386(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.373(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.365(11) . ?
C77 C80 1.506(11) . ?
C78 C79 1.396(10) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
N1 Pd1 2.018(5) . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
N4 Pd2 2.023(4) . ?
N5 H5A 0.8800 . ?
N6 H6 0.8800 . ?
N7 Pd1 2.027(5) 5_566 ?
N8 Pd1 2.024(4) . ?
N9 H9A 0.8800 . ?
N10 H10A 0.8800 . ?
N11 Pd2 2.039(4) . ?
N12 H12A 0.8800 . ?
N13 H13 0.8800 . ?
N14 Pd1 2.028(4) 5_566 ?
N15 O9 1.308(5) . ?
N16 O10 1.308(5) . ?
S1 O12 1.439(5) . ?
S1 O13 1.443(5) . ?
S1 O11 1.457(4) . ?
S2 O16 1.387(5) . ?
S2 O15 1.439(4) . ?
S2 O14 1.468(5) . ?
S3 O18 1.364(10) . ?
S3 O17 1.373(9) . ?
S3 O19 1.454(10) . ?
S3 C81 1.785(7) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 C87 1.480(15) . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
S3' O18' 1.361(11) . ?
S3' O19' 1.407(13) . ?
S3' O17' 1.419(13) . ?
S3' C81' 1.788(15) . ?
C81' C82' 1.3900 . ?
C81' C86' 1.3900 . ?
C82' C83' 1.3900 . ?
C82' H82' 0.9500 . ?
C83' C84' 1.3900 . ?
C83' H83' 0.9500 . ?
C84' C85' 1.3900 . ?
C84' C87' 1.445(17) . ?
C85' C86' 1.3900 . ?
C85' H85' 0.9500 . ?
C86' H86' 0.9500 . ?
C87' H87D 0.9800 . ?
C87' H87E 0.9800 . ?
C87' H87F 0.9800 . ?
S4 O20 1.494(7) . ?
S4 C89 1.710(10) . ?
S4 C88 1.793(14) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
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 O18^a 0.95 2.42 3.328(13) 159.7 5_566 yes
C1 H1 S3'^b 0.95 2.96 3.903(10) 176.0 5_566 yes
C1 H1 O18'^b 0.95 2.40 3.258(15) 149.9 5_566 yes
C2 H2 O1 0.95 2.32 3.237(7) 161.3 7_556 yes
C3 H3 O1 0.95 2.39 2.880(8) 111.6 . yes
C5 H5 O9 0.95 2.46 3.257(6) 142.0 . yes
C5 H5 O11 0.95 2.49 3.152(6) 127.2 . yes
C14 H14 O2 0.95 2.29 2.852(6) 116.8 . yes
C14 H14 O10 0.95 2.55 3.354(6) 142.5 . yes
C16 H16 O3 0.95 2.23 2.807(7) 117.9 . yes
C16 H16 O20 0.95 2.32 3.054(8) 133.3 . yes
C18 H18 O10 0.95 2.39 3.207(6) 143.5 5_566 yes
C18 H18 O14 0.95 2.55 3.240(6) 129.6 . yes
C27 H27 O4 0.95 2.18 2.793(6) 121.0 . yes
C27 H27 O9 0.95 2.39 3.186(7) 140.8 5_566 yes
C31 H31 S3^a 0.95 2.95 3.887(7) 168.4 . yes
C31 H31 O17^a 0.95 2.60 3.428(9) 145.9 . yes
C31 H31 O18'^b 0.95 2.60 3.457(13) 149.5 . yes
C32 H32 O19^a 0.95 2.37 3.248(11) 153.9 5_566 yes
C32 H32 O18'^b 0.95 2.47 3.335(12) 150.6 5_566 yes
C34 H34 O5 0.95 2.40 2.871(7) 110.4 . yes
C36 H36 O9 0.95 2.52 3.305(6) 140.0 . yes
C45 H45 O6 0.95 2.15 2.750(6) 120.2 . yes
C45 H45 O10 0.95 2.48 3.316(6) 146.3 . yes
C47 H47 O7 0.95 2.20 2.798(7) 120.1 . yes
C49 H49 O10 0.95 2.43 3.236(6) 142.6 5_566 yes
C58 H58 O8 0.95 2.37 2.843(6) 110.1 . yes
C58 H58 O9 0.95 2.33 3.140(6) 143.4 5_566 yes
C62 H62 O18^a 0.95 2.35 3.265(13) 160.3 . yes
C62 H62 O18'^b 0.95 2.57 3.416(15) 148.2 . yes
C63 H63 O8 0.95 2.28 3.098(6) 144.4 5_566 yes
C64 H64 O2 0.95 2.26 3.020(7) 136.5 . yes
C66 H66 O6 0.95 2.22 2.919(6) 129.2 . yes
C72 H72 O6 0.95 2.52 3.395(12) 153.9 . yes
C75 H75 S4 0.95 2.95 3.818(8) 152.7 5_666 yes
N2 H2A O11 0.88 1.92 2.761(6) 159.2 . yes
N3 H3A O20 0.88 1.94 2.778(8) 158.9 . yes
N5 H5A S2 0.88 3.03 3.810(5) 148.9 . yes
N5 H5A O14 0.88 1.89 2.746(6) 163.6 . yes
N9 H9A O13 0.88 1.96 2.811(6) 162.7 . yes
N12 H12A O15 0.88 1.93 2.777(6) 160.9 . yes
N13 H13 O17^a 0.88 2.08 2.888(10) 152.5 7_566 yes
C86'^b H86'^b O1 0.95 2.65 3.517(13) 152.7 3_455 yes
C89 H89A O16 0.98 2.55 3.321(13) 135.8 5_666 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
N1 C1 C2 C3 -0.9(13) . . . . ?
C1 C2 C3 C4 -0.4(14) . . . . ?
C2 C3 C4 C5 2.0(12) . . . . ?
C2 C3 C4 N2 179.8(8) . . . . ?
C3 C4 C5 N1 -2.4(10) . . . . ?
N2 C4 C5 N1 179.6(6) . . . . ?
O1 C6 C7 C8 -23.8(12) . . . . ?
N2 C6 C7 C8 156.1(7) . . . . ?
O1 C6 C7 C12 155.0(8) . . . . ?
N2 C6 C7 C12 -25.1(11) . . . . ?
C12 C7 C8 C9 -0.8(13) . . . . ?
C6 C7 C8 C9 178.0(8) . . . . ?
C7 C8 C9 C10 3.5(15) . . . . ?
C8 C9 C10 C11 -4.7(15) . . . . ?
C9 C10 C11 C12 3.2(13) . . . . ?
C9 C10 C11 C13 -175.5(8) . . . . ?
C10 C11 C12 C7 -0.4(11) . . . . ?
C13 C11 C12 C7 178.3(6) . . . . ?
C8 C7 C12 C11 -0.8(11) . . . . ?
C6 C7 C12 C11 -179.5(7) . . . . ?
C10 C11 C13 O2 152.3(7) . . . . ?
C12 C11 C13 O2 -26.5(10) . . . . ?
C10 C11 C13 N3 -26.3(10) . . . . ?
C12 C11 C13 N3 155.0(6) . . . . ?
N4 C14 C15 C16 0.6(8) . . . . ?
N4 C14 C15 N3 179.0(5) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
N3 C15 C16 C17 -178.9(5) . . . . ?
C15 C16 C17 C18 -0.4(8) . . . . ?
C15 C16 C17 N5 -179.9(5) . . . . ?
C16 C17 C18 N4 1.0(7) . . . . ?
N5 C17 C18 N4 -179.4(4) . . . . ?
O3 C19 C20 C21 -18.0(12) . . . . ?
N5 C19 C20 C21 165.7(8) . . . . ?
O3 C19 C20 C25 160.4(8) . . . . ?
N5 C19 C20 C25 -16.0(11) . . . . ?
C25 C20 C21 C22 -1.1(16) . . . . ?
C19 C20 C21 C22 177.3(10) . . . . ?
C20 C21 C22 C23 0.7(19) . . . . ?
C21 C22 C23 C24 -0.2(18) . . . . ?
C22 C23 C24 C25 0.2(13) . . . . ?
C22 C23 C24 C26 -176.1(9) . . . . ?
C21 C20 C25 C24 1.0(11) . . . . ?
C19 C20 C25 C24 -177.3(6) . . . . ?
C23 C24 C25 C20 -0.6(10) . . . . ?
C26 C24 C25 C20 176.0(6) . . . . ?
C25 C24 C26 O4 -1.5(8) . . . . ?
C23 C24 C26 O4 174.8(7) . . . . ?
C25 C24 C26 N6 -177.9(5) . . . . ?
C23 C24 C26 N6 -1.5(9) . . . . ?
N7 C27 C28 N6 -177.9(5) . . . . ?
N7 C27 C28 C29 0.3(7) . . . . ?
C27 C28 C29 C30 -0.8(8) . . . . ?
N6 C28 C29 C30 177.5(5) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C29 C30 C31 N7 0.6(8) . . . . ?
N8 C32 C33 C34 -0.6(11) . . . . ?
C32 C33 C34 C35 -0.1(11) . . . . ?
C33 C34 C35 C36 -0.4(10) . . . . ?
C33 C34 C35 N9 -178.6(6) . . . . ?
C34 C35 C36 N8 1.6(9) . . . . ?
N9 C35 C36 N8 179.9(5) . . . . ?
O5 C37 C38 C43 -160.1(6) . . . . ?
N9 C37 C38 C43 17.8(9) . . . . ?
O5 C37 C38 C39 17.8(9) . . . . ?
N9 C37 C38 C39 -164.3(5) . . . . ?
C43 C38 C39 C40 1.3(9) . . . . ?
C37 C38 C39 C40 -176.7(6) . . . . ?
C38 C39 C40 C41 -1.1(10) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C40 C41 C42 C43 2.0(10) . . . . ?
C40 C41 C42 C44 179.2(6) . . . . ?
C39 C38 C43 C42 0.1(9) . . . . ?
C37 C38 C43 C42 177.9(6) . . . . ?
C41 C42 C43 C38 -1.7(10) . . . . ?
C44 C42 C43 C38 -179.1(6) . . . . ?
C41 C42 C44 O6 -163.4(7) . . . . ?
C43 C42 C44 O6 13.9(10) . . . . ?
C41 C42 C44 N10 17.6(10) . . . . ?
C43 C42 C44 N10 -165.1(6) . . . . ?
N11 C45 C46 N10 -179.4(6) . . . . ?
N11 C45 C46 C47 1.3(10) . . . . ?
C45 C46 C47 C48 -0.6(11) . . . . ?
N10 C46 C47 C48 -179.9(6) . . . . ?
C46 C47 C48 C49 -0.5(10) . . . . ?
C46 C47 C48 N12 -178.8(6) . . . . ?
C47 C48 C49 N11 0.8(9) . . . . ?
N12 C48 C49 N11 179.3(5) . . . . ?
O7 C50 C51 C56 -147.3(9) . . . . ?
N12 C50 C51 C56 30.9(13) . . . . ?
O7 C50 C51 C52 30.6(15) . . . . ?
N12 C50 C51 C52 -151.2(10) . . . . ?
C56 C51 C52 C53 -3.6(19) . . . . ?
C50 C51 C52 C53 178.4(13) . . . . ?
C51 C52 C53 C54 2(2) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C53 C54 C55 C56 -2.3(18) . . . . ?
C53 C54 C55 C57 177.5(12) . . . . ?
C54 C55 C56 C51 0.7(13) . . . . ?
C57 C55 C56 C51 -179.2(7) . . . . ?
C52 C51 C56 C55 2.2(14) . . . . ?
C50 C51 C56 C55 -179.9(8) . . . . ?
C56 C55 C57 O8 21.3(11) . . . . ?
C54 C55 C57 O8 -158.5(9) . . . . ?
C56 C55 C57 N13 -158.7(7) . . . . ?
C54 C55 C57 N13 21.4(12) . . . . ?
N14 C58 C59 C60 -0.7(11) . . . . ?
N14 C58 C59 N13 -179.9(6) . . . . ?
C58 C59 C60 C61 0.8(12) . . . . ?
N13 C59 C60 C61 -180.0(8) . . . . ?
C59 C60 C61 C62 -0.1(14) . . . . ?
C60 C61 C62 N14 -0.8(13) . . . . ?
N15 C63 C64 N16 -0.5(8) . . . . ?
N15 C65 C66 N16 -2.0(8) . . . . ?
C72 C67 C68 C69 2.6(11) . . . . ?
S1 C67 C68 C69 179.0(6) . . . . ?
C67 C68 C69 C70 -1.5(13) . . . . ?
C68 C69 C70 C71 -0.3(13) . . . . ?
C68 C69 C70 C73 179.6(8) . . . . ?
C69 C70 C71 C72 1.1(13) . . . . ?
C73 C70 C71 C72 -178.9(7) . . . . ?
C70 C71 C72 C67 0.0(12) . . . . ?
C68 C67 C72 C71 -1.9(10) . . . . ?
S1 C67 C72 C71 -178.3(6) . . . . ?
C79 C74 C75 C76 -0.9(11) . . . . ?
S2 C74 C75 C76 175.5(6) . . . . ?
C74 C75 C76 C77 1.5(12) . . . . ?
C75 C76 C77 C78 -1.0(12) . . . . ?
C75 C76 C77 C80 179.0(8) . . . . ?
C76 C77 C78 C79 -0.1(12) . . . . ?
C80 C77 C78 C79 179.8(7) . . . . ?
C75 C74 C79 C78 -0.2(10) . . . . ?
S2 C74 C79 C78 -176.6(5) . . . . ?
C77 C78 C79 C74 0.7(11) . . . . ?
C2 C1 N1 C5 0.5(10) . . . . ?
C2 C1 N1 Pd1 178.9(6) . . . . ?
C4 C5 N1 C1 1.1(9) . . . . ?
C4 C5 N1 Pd1 -177.3(5) . . . . ?
O1 C6 N2 C4 -0.5(13) . . . . ?
C7 C6 N2 C4 179.6(7) . . . . ?
C5 C4 N2 C6 -153.8(7) . . . . ?
C3 C4 N2 C6 28.3(12) . . . . ?
O2 C13 N3 C15 2.0(10) . . . . ?
C11 C13 N3 C15 -179.5(5) . . . . ?
C14 C15 N3 C13 22.3(9) . . . . ?
C16 C15 N3 C13 -159.2(6) . . . . ?
C17 C18 N4 C14 -0.9(7) . . . . ?
C17 C18 N4 Pd2 -175.6(4) . . . . ?
C15 C14 N4 C18 0.1(7) . . . . ?
C15 C14 N4 Pd2 174.7(4) . . . . ?
O3 C19 N5 C17 -0.1(12) . . . . ?
C20 C19 N5 C17 176.1(6) . . . . ?
C18 C17 N5 C19 -163.2(6) . . . . ?
C16 C17 N5 C19 16.3(9) . . . . ?
O4 C26 N6 C28 -3.6(9) . . . . ?
C24 C26 N6 C28 172.6(5) . . . . ?
C27 C28 N6 C26 7.8(8) . . . . ?
C29 C28 N6 C26 -170.4(5) . . . . ?
C28 C27 N7 C31 0.6(7) . . . . ?
C28 C27 N7 Pd1 -179.3(3) . . . 5_566 ?
C30 C31 N7 C27 -1.1(7) . . . . ?
C30 C31 N7 Pd1 178.8(4) . . . 5_566 ?
C35 C36 N8 C32 -2.2(8) . . . . ?
C35 C36 N8 Pd1 178.3(4) . . . . ?
C33 C32 N8 C36 1.7(9) . . . . ?
C33 C32 N8 Pd1 -178.8(5) . . . . ?
O5 C37 N9 C35 5.6(9) . . . . ?
C38 C37 N9 C35 -172.3(5) . . . . ?
C36 C35 N9 C37 147.2(6) . . . . ?
C34 C35 N9 C37 -34.5(9) . . . . ?
O6 C44 N10 C46 -4.4(12) . . . . ?
C42 C44 N10 C46 174.6(6) . . . . ?
C45 C46 N10 C44 -3.4(12) . . . . ?
C47 C46 N10 C44 175.8(7) . . . . ?
C48 C49 N11 C45 -0.1(8) . . . . ?
C48 C49 N11 Pd2 173.7(4) . . . . ?
C46 C45 N11 C49 -1.0(8) . . . . ?
C46 C45 N11 Pd2 -175.1(5) . . . . ?
O7 C50 N12 C48 -3.9(14) . . . . ?
C51 C50 N12 C48 178.0(7) . . . . ?
C47 C48 N12 C50 -12.9(11) . . . . ?
C49 C48 N12 C50 168.8(7) . . . . ?
O8 C57 N13 C59 1.3(10) . . . . ?
C55 C57 N13 C59 -178.7(6) . . . . ?
C60 C59 N13 C57 146.9(7) . . . . ?
C58 C59 N13 C57 -33.8(11) . . . . ?
C59 C58 N14 C62 -0.2(10) . . . . ?
C59 C58 N14 Pd1 -178.9(5) . . . 5_566 ?
C61 C62 N14 C58 0.9(11) . . . . ?
C61 C62 N14 Pd1 179.6(6) . . . 5_566 ?
C64 C63 N15 O9 -178.6(4) . . . . ?
C64 C63 N15 C65 0.7(7) . . . . ?
C66 C65 N15 O9 179.9(4) . . . . ?
C66 C65 N15 C63 0.5(7) . . . . ?
C65 C66 N16 O10 -179.0(4) . . . . ?
C65 C66 N16 C64 2.2(7) . . . . ?
C63 C64 N16 O10 -179.7(4) . . . . ?
C63 C64 N16 C66 -0.9(7) . . . . ?
C68 C67 S1 O12 42.2(7) . . . . ?
C72 C67 S1 O12 -141.4(6) . . . . ?
C68 C67 S1 O13 163.4(6) . . . . ?
C72 C67 S1 O13 -20.2(6) . . . . ?
C68 C67 S1 O11 -77.9(6) . . . . ?
C72 C67 S1 O11 98.5(6) . . . . ?
C75 C74 S2 O16 37.6(6) . . . . ?
C79 C74 S2 O16 -145.9(6) . . . . ?
C75 C74 S2 O15 160.3(5) . . . . ?
C79 C74 S2 O15 -23.2(6) . . . . ?
C75 C74 S2 O14 -83.6(6) . . . . ?
C79 C74 S2 O14 92.9(6) . . . . ?
O18 S3 C81 C82 82.2(10) . . . . ?
O17 S3 C81 C82 -45.4(10) . . . . ?
O19 S3 C81 C82 -161.4(8) . . . . ?
O18 S3 C81 C86 -98.1(8) . . . . ?
O17 S3 C81 C86 134.4(7) . . . . ?
O19 S3 C81 C86 18.4(9) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
S3 C81 C82 C83 179.7(10) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C82 C83 C84 C87 175.3(17) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C87 C84 C85 C86 -175.3(17) . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
S3 C81 C86 C85 -179.7(9) . . . . ?
O18' S3' C81' C82' -76.6(10) . . . . ?
O19' S3' C81' C82' 45.6(12) . . . . ?
O17' S3' C81' C82' 163.3(10) . . . . ?
O18' S3' C81' C86' 101.2(10) . . . . ?
O19' S3' C81' C86' -136.7(10) . . . . ?
O17' S3' C81' C86' -19.0(11) . . . . ?
C86' C81' C82' C83' 0.0 . . . . ?
S3' C81' C82' C83' 177.8(10) . . . . ?
C81' C82' C83' C84' 0.0 . . . . ?
C82' C83' C84' C85' 0.0 . . . . ?
C82' C83' C84' C87' -177.2(19) . . . . ?
C83' C84' C85' C86' 0.0 . . . . ?
C87' C84' C85' C86' 177.2(19) . . . . ?
C84' C85' C86' C81' 0.0 . . . . ?
C82' C81' C86' C85' 0.0 . . . . ?
S3' C81' C86' C85' -177.7(10) . . . . ?
