#------------------------------------------------------------------------------
#$Date: 2025-10-16 02:54:37 +0300 (Thu, 16 Oct 2025) $
#$Revision: 302890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/96/7719625.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_7719625
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            'C179.68 H211.68 N41.68 O50 Pd3 S0.32'
_chemical_formula_weight         4084.71
_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
;
2025-05-20 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                115.861(2)
_cell_angle_beta                 93.694(2)
_cell_angle_gamma                98.456(2)
_cell_formula_units_Z            1
_cell_length_a                   16.1376(7)
_cell_length_b                   17.9172(8)
_cell_length_c                   18.0758(9)
_cell_measurement_reflns_used    9560
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.26
_cell_volume                     4603.1(4)
_computing_cell_refinement       'APEX5/SAINT (Bruker, 2024)'
_computing_data_collection       'APEX5 (Bruker, 2024)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2024)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0602
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            184522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.732
_diffrn_reflns_theta_min         1.992
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             2125
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         17487
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0540
_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)+(0.0568P)²+15.2889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14996
_reflns_number_total             17487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02147b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7719625
_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   0.919
_shelx_estimated_absorpt_t_max   0.944
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
C1 C 0.1581(2) 0.5902(2) -0.2183(2) 0.0272(8) Uani 1 1 d . . . . .
H1 H 0.119519 0.592019 -0.259183 0.033 Uiso 1 1 calc R U . . .
C2 C 0.2103(3) 0.5325(3) -0.2429(3) 0.0315(9) Uani 1 1 d . . . . .
H2 H 0.205888 0.493137 -0.299788 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2697(3) 0.5322(2) -0.1840(3) 0.0295(9) Uani 1 1 d . . . . .
H3 H 0.305663 0.491954 -0.199685 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2756(2) 0.5917(2) -0.1020(2) 0.0252(8) Uani 1 1 d . . . . .
C5 C 0.2174(2) 0.6451(2) -0.0802(2) 0.0242(8) Uani 1 1 d . . . . .
H5 H 0.218307 0.682952 -0.023324 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3444(3) 0.6044(2) -0.0342(3) 0.0281(8) Uani 1 1 d . . . . .
C7 C 0.4971(2) 0.5962(2) -0.0165(3) 0.0277(8) Uani 1 1 d . . . . .
C8 C 0.5555(3) 0.5542(3) -0.0646(3) 0.0325(9) Uani 1 1 d . . . . .
H8 H 0.542558 0.526029 -0.123486 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6321(3) 0.5538(3) -0.0262(3) 0.0351(10) Uani 1 1 d . . . . .
H9 H 0.671522 0.524740 -0.058925 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6523(3) 0.5953(3) 0.0596(3) 0.0318(9) Uani 1 1 d . . . . .
H10 H 0.704585 0.593746 0.085592 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5952(3) 0.6394(2) 0.1074(2) 0.0281(8) Uani 1 1 d . . . . .
C12 C 0.5169(2) 0.6402(2) 0.0695(2) 0.0276(8) Uani 1 1 d . . . . .
H12 H 0.477978 0.670321 0.102104 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6210(2) 0.6820(2) 0.1995(2) 0.0283(8) Uani 1 1 d . . . . .
C14 C 0.5648(2) 0.8665(2) 0.3670(2) 0.0247(8) Uani 1 1 d . . . . .
H14 H 0.517164 0.867646 0.334059 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6167(2) 0.8088(2) 0.3296(2) 0.0257(8) Uani 1 1 d . . . . .
C16 C 0.6857(3) 0.8074(3) 0.3783(2) 0.0290(8) Uani 1 1 d . . . . .
H16 H 0.721492 0.767990 0.354720 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7019(3) 0.8648(3) 0.4627(2) 0.0295(9) Uani 1 1 d . . . . .
C18 C 0.6478(2) 0.9207(3) 0.4963(2) 0.0263(8) Uani 1 1 d . . . . .
H18 H 0.658477 0.959604 0.553740 0.032 Uiso 1 1 calc R U . . .
C19 C 0.8096(3) 0.9224(3) 0.5867(3) 0.0446(12) Uani 1 1 d . . . . .
C20 C 0.8836(3) 0.9057(3) 0.6288(3) 0.0365(10) Uani 1 1 d . . . . .
C21 C 0.9221(3) 0.8363(3) 0.5916(3) 0.0386(10) Uani 1 1 d . . . . .
H21 H 0.900774 0.793803 0.536702 0.046 Uiso 1 1 calc R U . . .
C22 C 0.9921(3) 0.8298(3) 0.6357(3) 0.0378(10) Uani 1 1 d . . . . .
H22 H 1.019696 0.783564 0.609788 0.045 Uiso 1 1 calc R U . . .
C23 C 1.0221(3) 0.8890(3) 0.7162(3) 0.0359(10) Uani 1 1 d . . . . .
H23 H 1.070453 0.883871 0.745150 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9814(3) 0.9564(3) 0.7550(3) 0.0305(9) Uani 1 1 d . . . . .
C25 C 0.9131(3) 0.9654(3) 0.7104(3) 0.0342(9) Uani 1 1 d . . . . .
H25 H 0.886626 1.012653 0.735973 0.041 Uiso 1 1 calc R U . . .
C26 C 1.0529(2) 1.0117(3) 0.8990(3) 0.0287(8) Uani 1 1 d . . . . .
C27 C 0.9995(2) 1.1342(2) 1.0096(2) 0.0262(8) Uani 1 1 d . . . . .
H27 H 0.956338 1.128933 0.968307 0.031 Uiso 1 1 calc R U . . .
C28 C 1.0565(2) 1.0803(3) 0.9865(2) 0.0276(8) Uani 1 1 d . . . . .
C29 C 1.1175(3) 1.0860(3) 1.0483(3) 0.0328(9) Uani 1 1 d . . . . .
H29 H 1.157449 1.049642 1.034798 0.039 Uiso 1 1 calc R U . . .
C30 C 1.1186(3) 1.1451(3) 1.1288(3) 0.0359(10) Uani 1 1 d . . . . .
H30 H 1.158663 1.149184 1.171964 0.043 Uiso 1 1 calc R U . . .
C31 C 1.0612(3) 1.1987(3) 1.1470(3) 0.0318(9) Uani 1 1 d . . . . .
H31 H 1.063038 1.240082 1.202676 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1775(2) 0.7952(2) -0.2042(2) 0.0239(8) Uani 1 1 d . . . . .
H32 H 0.143303 0.747434 -0.249658 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2349(2) 0.8501(3) -0.2195(2) 0.0275(8) Uani 1 1 d . . . . .
H33 H 0.239011 0.840872 -0.274939 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2866(2) 0.9189(2) -0.1535(2) 0.0270(8) Uani 1 1 d . . . . .
H34 H 0.326342 0.957275 -0.163128 0.032 Uiso 1 1 calc R U . . .
C35 C 0.2795(2) 0.9309(2) -0.0729(2) 0.0238(8) Uani 1 1 d . . . . .
C36 C 0.2185(2) 0.8745(2) -0.0619(2) 0.0234(8) Uani 1 1 d . . . . .
H36 H 0.211695 0.883276 -0.007026 0.028 Uiso 1 1 calc R U . . .
C37 C 0.3325(2) 1.0020(2) 0.0045(2) 0.0240(8) Uani 1 1 d . . . . .
C38 C 0.4678(2) 1.1069(2) 0.0549(2) 0.0237(8) Uani 1 1 d . . . . .
C39 C 0.5160(3) 1.1588(3) 0.0282(3) 0.0310(9) Uani 1 1 d . . . . .
H39 H 0.505242 1.149653 -0.027697 0.037 Uiso 1 1 calc R U . . .
C40 C 0.5800(3) 1.2240(3) 0.0835(3) 0.0331(9) Uani 1 1 d . . . . .
H40 H 0.613811 1.258464 0.064758 0.040 Uiso 1 1 calc R U . . .
C41 C 0.5951(3) 1.2395(3) 0.1649(3) 0.0303(9) Uani 1 1 d . . . . .
H41 H 0.637700 1.285499 0.202775 0.036 Uiso 1 1 calc R U . . .
C42 C 0.5472(3) 1.1869(2) 0.1915(2) 0.0269(8) Uani 1 1 d . . . . .
C43 C 0.4832(2) 1.1200(2) 0.1361(2) 0.0244(8) Uani 1 1 d . . . . .
H43 H 0.450796 1.083990 0.154132 0.029 Uiso 1 1 calc R U . . .
C44 C 0.5683(3) 1.2070(3) 0.2807(2) 0.0297(9) Uani 1 1 d . . . . .
C45 C 0.5412(2) 1.0859(2) 0.3977(2) 0.0244(8) Uani 1 1 d . . . . .
H45 H 0.495682 1.043904 0.359351 0.029 Uiso 1 1 calc R U . . .
C46 C 0.5840(2) 1.1465(2) 0.3779(2) 0.0248(8) Uani 1 1 d . . . . .
C47 C 0.6495(3) 1.2079(3) 0.4346(2) 0.0281(8) Uani 1 1 d . . . . .
H47 H 0.678391 1.250639 0.422649 0.034 Uiso 1 1 calc R U . . .
C48 C 0.6726(2) 1.2063(3) 0.5096(2) 0.0272(8) Uani 1 1 d . . . . .
C49 C 0.6277(2) 1.1442(2) 0.5265(2) 0.0258(8) Uani 1 1 d . . . . .
H49 H 0.642398 1.142934 0.577629 0.031 Uiso 1 1 calc R U . . .
C50 C 0.7697(3) 1.2789(3) 0.6417(3) 0.0432(12) Uani 1 1 d . . . . .
C51 C 0.8542(3) 1.3343(3) 0.6831(3) 0.0353(10) Uani 1 1 d . . . . .
C52 C 0.9057(3) 1.3775(3) 0.6496(3) 0.0405(11) Uani 1 1 d . . . . .
H52 H 0.886860 1.375249 0.597628 0.049 Uiso 1 1 calc R U . . .
C53 C 0.9841(3) 1.4236(3) 0.6927(3) 0.0397(11) Uani 1 1 d . . . . .
H53 H 1.018979 1.453486 0.670045 0.048 Uiso 1 1 calc R U . . .
C54 C 1.0136(3) 1.4275(3) 0.7686(3) 0.0336(9) Uani 1 1 d . . . . .
H54 H 1.068115 1.459220 0.797172 0.040 Uiso 1 1 calc R U . . .
C55 C 0.9626(3) 1.3845(2) 0.8021(2) 0.0279(8) Uani 1 1 d . . . . .
C56 C 0.8828(3) 1.3387(3) 0.7593(3) 0.0332(9) Uani 1 1 d . . . . .
H56 H 0.847327 1.309881 0.782506 0.040 Uiso 1 1 calc R U . . .
C57 C 1.0546(3) 1.4330(3) 0.9361(2) 0.0285(8) Uani 1 1 d . . . . .
C58 C 1.0016(2) 1.3701(2) 1.0308(2) 0.0253(8) Uani 1 1 d . . . . .
H58 H 0.950275 1.343363 0.993260 0.030 Uiso 1 1 calc R U . . .
C59 C 1.0636(2) 1.4201(2) 1.0132(2) 0.0260(8) Uani 1 1 d . . . . .
C60 C 1.1364(2) 1.4618(3) 1.0703(3) 0.0302(9) Uani 1 1 d . . . . .
H60 H 1.179378 1.497600 1.060752 0.036 Uiso 1 1 calc R U . . .
C61 C 1.1461(3) 1.4510(3) 1.1414(3) 0.0331(9) Uani 1 1 d . . . . .
H61 H 1.195553 1.479557 1.181381 0.040 Uiso 1 1 calc R U . . .
C62 C 1.0829(2) 1.3981(3) 1.1535(2) 0.0287(8) Uani 1 1 d . . . . .
H62 H 1.089973 1.389724 1.201747 0.034 Uiso 1 1 calc R U . . .
C66 C 0.4286(4) 0.5466(4) -0.2960(3) 0.0535(13) Uani 1 1 d . . . . .
H66 H 0.452408 0.600799 -0.290543 0.064 Uiso 1 1 calc R U . . .
C67 C 0.3408(5) 0.4066(4) -0.3850(4) 0.0677(17) Uani 1 1 d . . . . .
H67A H 0.354657 0.398194 -0.335963 0.101 Uiso 1 1 calc R U . . .
H67B H 0.362040 0.365448 -0.432564 0.101 Uiso 1 1 calc R U . . .
H67C H 0.279213 0.398891 -0.397480 0.101 Uiso 1 1 calc R U . . .
C68 C 0.3628(6) 0.5161(4) -0.4336(4) 0.083(2) Uani 1 1 d . . . . .
H68A H 0.397116 0.571691 -0.419210 0.125 Uiso 1 1 calc R U . . .
H68B H 0.302621 0.518410 -0.440398 0.125 Uiso 1 1 calc R U . . .
H68C H 0.376499 0.473981 -0.485660 0.125 Uiso 1 1 calc R U . . .
C69 C -0.0161(3) 0.6247(3) -0.3665(3) 0.0379(10) Uani 1 1 d . . . . .
H69 H 0.035473 0.623973 -0.389233 0.045 Uiso 1 1 calc R U . . .
C70 C -0.1672(4) 0.6067(5) -0.3893(5) 0.089(3) Uani 1 1 d . . . . .
H70A H -0.159984 0.616906 -0.331137 0.134 Uiso 1 1 calc R U . . .
H70B H -0.204028 0.551443 -0.423481 0.134 Uiso 1 1 calc R U . . .
H70C H -0.192925 0.651008 -0.393810 0.134 Uiso 1 1 calc R U . . .
C71 C -0.0828(5) 0.5912(4) -0.5042(3) 0.0677(18) Uani 1 1 d . . . . .
H71A H -0.104840 0.634999 -0.513624 0.102 Uiso 1 1 calc R U . . .
H71B H -0.117645 0.535686 -0.541316 0.102 Uiso 1 1 calc R U . . .
H71C H -0.024238 0.592077 -0.515565 0.102 Uiso 1 1 calc R U . . .
C72 C 0.9258(4) 0.7695(4) 0.3826(4) 0.0579(14) Uani 1 1 d . . . . .
H72 H 0.970072 0.797119 0.428307 0.069 Uiso 1 1 calc R U . . .
C73 C 0.8731(4) 0.7440(4) 0.2432(4) 0.0685(17) Uani 1 1 d . . . . .
H73A H 0.831956 0.697763 0.242837 0.103 Uiso 1 1 calc R U . . .
H73B H 0.899665 0.722888 0.192597 0.103 Uiso 1 1 calc R U . . .
H73C H 0.844106 0.789188 0.245440 0.103 Uiso 1 1 calc R U . . .
C74 C 1.0142(5) 0.8346(4) 0.3169(4) 0.0749(19) Uani 1 1 d . . . . .
H74A H 0.998333 0.885958 0.318659 0.112 Uiso 1 1 calc R U . . .
H74B H 1.039718 0.806215 0.266646 0.112 Uiso 1 1 calc R U . . .
H74C H 1.055147 0.849563 0.366036 0.112 Uiso 1 1 calc R U . . .
C75 C 0.3858(9) 0.3392(9) -0.6554(9) 0.155(4) Uani 1 1 d D U . . .
H75A H 0.444905 0.346627 -0.666637 0.186 Uiso 1 1 calc R U . . .
H75B H 0.366155 0.393371 -0.638598 0.186 Uiso 1 1 calc R U . . .
O22 O 0.3793(8) 0.3121(8) -0.5958(8) 0.219(5) Uani 1 1 d D U . . .
C78 C 0.3608(8) 0.2250(7) -0.6281(7) 0.136(4) Uani 1 1 d D U . . .
H78A H 0.330421 0.207280 -0.590741 0.163 Uiso 1 1 calc R U . . .
H78B H 0.412841 0.201043 -0.637516 0.163 Uiso 1 1 calc R U . . .
C77 C 0.3054(8) 0.1986(7) -0.7083(7) 0.132(4) Uani 1 1 d D U . . .
H77A H 0.316342 0.144986 -0.751864 0.158 Uiso 1 1 calc R U . . .
H77B H 0.244886 0.190856 -0.701502 0.158 Uiso 1 1 calc R U . . .
C79 C 0.7665(7) 0.8352(6) 1.1005(7) 0.122(3) Uani 1 1 d D U . . .
H79A H 0.724317 0.815971 1.129122 0.146 Uiso 1 1 calc R U . . .
H79B H 0.810260 0.881344 1.143268 0.146 Uiso 1 1 calc R U . . .
C80 C 0.8086(5) 0.7593(5) 1.0443(6) 0.106(3) Uani 1 1 d D U . . .
H80A H 0.869579 0.777976 1.044906 0.127 Uiso 1 1 calc R U . . .
H80B H 0.800887 0.713102 1.060887 0.127 Uiso 1 1 calc R U . . .
C81 C 0.7575(6) 0.7340(5) 0.9616(6) 0.106(3) Uani 1 1 d D U . . .
H81A H 0.794106 0.744358 0.923795 0.127 Uiso 1 1 calc R U . . .
H81B H 0.730996 0.673264 0.935541 0.127 Uiso 1 1 calc R U . . .
C82 C 0.6919(5) 0.7867(5) 0.9784(6) 0.099(3) Uani 1 1 d D U . . .
H82A H 0.677907 0.798601 0.930978 0.119 Uiso 1 1 calc R U . . .
H82B H 0.639679 0.757629 0.988001 0.119 Uiso 1 1 calc R U . . .
C83 C 0.8120(4) 0.9666(4) 0.3354(4) 0.0645(16) Uani 1 1 d D U . . .
H83A H 0.763495 0.921452 0.299319 0.077 Uiso 1 1 calc R U . . .
H83B H 0.850674 0.978529 0.299828 0.077 Uiso 1 1 calc R U . . .
C84 C 0.7818(4) 1.0457(4) 0.3918(4) 0.0589(14) Uani 1 1 d D U . . .
H84A H 0.721884 1.031920 0.398335 0.071 Uiso 1 1 calc R U . . .
H84B H 0.787254 1.087128 0.369058 0.071 Uiso 1 1 calc R U . . .
C85 C 0.8389(4) 1.0804(4) 0.4742(4) 0.0649(16) Uani 1 1 d D U . . .
H85A H 0.806029 1.080949 0.518767 0.078 Uiso 1 1 calc R U . . .
H85B H 0.870028 1.138472 0.490588 0.078 Uiso 1 1 calc R U . . .
C86 C 0.8995(4) 1.0185(4) 0.4566(5) 0.0669(17) Uani 1 1 d D U . . .
H86A H 0.952042 1.039835 0.440629 0.080 Uiso 1 1 calc R U . . .
H86B H 0.914573 1.010671 0.506304 0.080 Uiso 1 1 calc R U . . .
C88 C 0.5492(7) 1.3510(7) 0.6572(8) 0.142(4) Uani 1 1 d D U . . .
H88A H 0.547776 1.290723 0.619612 0.170 Uiso 1 1 calc R U . . .
H88B H 0.490671 1.359526 0.666019 0.170 Uiso 1 1 calc R U . . .
C87 C 0.6030(9) 1.3785(9) 0.7356(9) 0.177(5) Uani 1 1 d D U . . .
H87A H 0.570632 1.399104 0.782932 0.213 Uiso 1 1 calc R U . . .
H87B H 0.629264 1.332165 0.736093 0.213 Uiso 1 1 calc R U . . .
O25 O 0.6663(7) 1.4465(8) 0.7386(8) 0.233(5) Uani 1 1 d D U . . .
C90 C 0.6725(10) 1.4764(9) 0.6843(9) 0.170(5) Uani 1 1 d D U . . .
H90A H 0.725226 1.469945 0.658968 0.204 Uiso 1 1 calc R U . . .
H90B H 0.663286 1.535145 0.705263 0.204 Uiso 1 1 calc R U . . .
N1 N 0.16001(19) 0.64430(19) -0.13787(19) 0.0219(6) Uani 1 1 d . . . . .
N2 N 0.4194(2) 0.5899(2) -0.0622(2) 0.0282(7) Uani 1 1 d . . . . .
H2A H 0.419825 0.574655 -0.115450 0.034 Uiso 1 1 calc R U . . .
N3 N 0.5970(2) 0.7576(2) 0.2431(2) 0.0270(7) Uani 1 1 d . . . . .
H3A H 0.566388 0.775769 0.214715 0.032 Uiso 1 1 calc R U . . .
N4 N 0.58027(19) 0.92007(19) 0.44789(19) 0.0233(6) Uani 1 1 d . . . . .
N5 N 0.7727(2) 0.8614(2) 0.5106(2) 0.0328(8) Uani 1 1 d . . . . .
H5A H 0.794639 0.815591 0.489136 0.039 Uiso 1 1 calc R U . . .
N6 N 1.0051(2) 1.0183(2) 0.8383(2) 0.0322(8) Uani 1 1 d . . . . .
H6 H 0.987046 1.066082 0.852431 0.039 Uiso 1 1 calc R U . . .
N7 N 1.00273(19) 1.1935(2) 1.0875(2) 0.0247(7) Uani 1 1 d . . . . .
N8 N 0.16905(19) 0.80794(19) -0.12635(19) 0.0225(6) Uani 1 1 d . . . . .
N9 N 0.4067(2) 1.0390(2) -0.00702(19) 0.0249(7) Uani 1 1 d . . . . .
H9A H 0.418358 1.018850 -0.058268 0.030 Uiso 1 1 calc R U . . .
N10 N 0.5606(2) 1.1398(2) 0.29827(19) 0.0261(7) Uani 1 1 d . . . . .
H10A H 0.539788 1.089202 0.257482 0.031 Uiso 1 1 calc R U . . .
N11 N 0.56377(19) 1.08632(19) 0.47047(19) 0.0229(6) Uani 1 1 d . . . . .
N12 N 0.7429(2) 1.2659(2) 0.5634(2) 0.0313(8) Uani 1 1 d . . . . .
H12A H 0.772379 1.297719 0.544697 0.038 Uiso 1 1 calc R U . . .
N13 N 0.9868(2) 1.3838(2) 0.8781(2) 0.0281(7) Uani 1 1 d . . . . .
H13 H 0.954107 1.347091 0.889063 0.034 Uiso 1 1 calc R U . . .
N14 N 1.01160(19) 1.3582(2) 1.09863(19) 0.0242(7) Uani 1 1 d . . . . .
N15 N 0.5627(2) 0.9224(2) 0.1934(2) 0.0274(7) Uani 1 1 d . . . . .
N16 N 0.1070(2) 0.8119(2) 0.1228(2) 0.0335(8) Uani 1 1 d . . . . .
N17 N 0.1853(2) 0.6445(2) 0.5696(2) 0.0360(8) Uani 1 1 d . . . . .
N19 N 0.3805(3) 0.4929(3) -0.3685(3) 0.0569(12) Uani 1 1 d . . . . .
N20 N -0.0856(3) 0.6076(3) -0.4178(2) 0.0445(10) Uani 1 1 d . . . . .
N21 N 0.9382(4) 0.7773(3) 0.3161(3) 0.0633(14) Uani 1 1 d . . . . .
O1 O 0.33233(19) 0.6293(2) 0.03785(18) 0.0375(7) Uani 1 1 d . . . . .
O2 O 0.6625(2) 0.64997(19) 0.23272(19) 0.0398(7) Uani 1 1 d . . . . .
O3 O 0.7871(3) 0.9909(3) 0.6208(2) 0.0732(14) Uani 1 1 d . . . . .
O4 O 1.09062(19) 0.95460(19) 0.88693(18) 0.0346(7) Uani 1 1 d . . . . .
O5 O 0.30780(18) 1.02261(18) 0.07188(17) 0.0324(6) Uani 1 1 d . . . . .
O6 O 0.5920(2) 1.28012(19) 0.33406(19) 0.0462(9) Uani 1 1 d . . . . .
O7 O 0.7269(3) 1.2466(3) 0.6764(2) 0.0826(17) Uani 1 1 d . . . . .
O8 O 1.10670(19) 1.4858(2) 0.92985(19) 0.0390(7) Uani 1 1 d . . . . .
O9 O 0.6202(2) 0.9533(2) 0.2522(2) 0.0448(8) Uani 1 1 d . . . . .
O10 O 0.5320(2) 0.84555(18) 0.15876(19) 0.0380(7) Uani 1 1 d . . . . .
O11 O 0.53364(19) 0.97039(17) 0.16704(17) 0.0309(6) Uani 1 1 d . . . . .
O12 O 0.0304(2) 0.8073(2) 0.1309(2) 0.0524(9) Uani 1 1 d . . . . .
O13 O 0.1465(2) 0.8756(2) 0.1193(2) 0.0464(8) Uani 1 1 d . . . . .
O14 O 0.14261(19) 0.75167(18) 0.11424(19) 0.0362(7) Uani 1 1 d . . . . .
O15 O 0.1823(2) 0.6158(2) 0.6208(2) 0.0503(9) Uani 1 1 d . . . . .
O16 O 0.2154(2) 0.6081(2) 0.5038(2) 0.0490(8) Uani 1 1 d . . . . .
O17 O 0.1586(2) 0.7105(2) 0.5826(2) 0.0477(8) Uani 1 1 d . . . . .
O19 O 0.4456(2) 0.5339(3) -0.2357(2) 0.0513(9) Uani 1 1 d . . . . .
O20 O -0.0102(2) 0.6413(2) -0.29309(18) 0.0381(7) Uani 1 1 d . . . . .
O21 O 0.8595(2) 0.7281(3) 0.3925(2) 0.0558(10) Uani 1 1 d . . . . .
C76 C 0.3291(9) 0.2694(7) -0.7301(7) 0.149(4) Uani 1 1 d D U . . .
H76A H 0.277917 0.288665 -0.742775 0.179 Uiso 1 1 calc R U . . .
H76B H 0.359172 0.251228 -0.779252 0.179 Uiso 1 1 calc R U . . .
O23 O 0.7282(5) 0.8637(5) 1.0518(5) 0.131(2) Uani 1 1 d D U . . .
O24 O 0.8558(3) 0.9417(3) 0.3905(3) 0.0753(13) Uani 1 1 d D U . . .
C89 C 0.5896(5) 1.4047(6) 0.6251(7) 0.124(4) Uani 1 1 d D U . . .
H89A H 0.547194 1.434124 0.613154 0.149 Uiso 1 1 calc R U . . .
H89B H 0.607277 1.368570 0.571608 0.149 Uiso 1 1 calc R U . . .
Pd1 Pd 0.500000 1.000000 0.500000 0.01960(10) Uani 1 2 d S . P . .
Pd2 Pd 0.07874(2) 0.72541(2) -0.11203(2) 0.02106(9) Uani 1 1 d . . . . .
O18' O 0.617(4) 1.069(2) 0.6595(18) 0.046(9) Uani 0.161(6) 1 d D U P A 1
S1 S 0.6792(6) 1.1076(5) 0.7373(4) 0.033(3) Uani 0.161(6) 1 d D U P A 1
C64' C 0.657(3) 1.0471(19) 0.793(2) 0.057(8) Uani 0.161(6) 1 d D U P A 1
H64A H 0.697578 1.071640 0.844408 0.086 Uiso 0.161(6) 1 calc R U P A 1
H64B H 0.599576 1.047977 0.806438 0.086 Uiso 0.161(6) 1 calc R U P A 1
H64C H 0.663078 0.988649 0.758567 0.086 Uiso 0.161(6) 1 calc R U P A 1
C65' C 0.6539(15) 1.2038(12) 0.8096(15) 0.044(7) Uani 0.161(6) 1 d D U P A 1
H65A H 0.694966 1.228596 0.860483 0.066 Uiso 0.161(6) 1 calc R U P A 1
H65B H 0.655990 1.243322 0.785349 0.066 Uiso 0.161(6) 1 calc R U P A 1
H65C H 0.596918 1.192555 0.822833 0.066 Uiso 0.161(6) 1 calc R U P A 1
N18 N 0.6573(3) 1.1025(3) 0.7959(3) 0.0391(12) Uani 0.839(6) 1 d . U P A 2
O18 O 0.6094(6) 1.0778(4) 0.6663(4) 0.0303(15) Uani 0.839(6) 1 d . U P A 2
C63 C 0.6314(5) 1.1241(4) 0.7400(4) 0.0389(13) Uani 0.839(6) 1 d . U P A 2
H63 H 0.629249 1.182167 0.758640 0.047 Uiso 0.839(6) 1 calc R U P A 2
C64 C 0.6683(5) 1.0157(4) 0.7691(4) 0.0410(16) Uani 0.839(6) 1 d . U P A 2
H64D H 0.616757 0.982149 0.773384 0.061 Uiso 0.839(6) 1 calc R U P A 2
H64E H 0.716307 1.014941 0.804640 0.061 Uiso 0.839(6) 1 calc R U P A 2
H64F H 0.679103 0.991679 0.711341 0.061 Uiso 0.839(6) 1 calc R U P A 2
C65 C 0.6654(4) 1.1563(4) 0.8843(3) 0.0399(14) Uani 0.839(6) 1 d . . P A 2
H65D H 0.651991 1.211113 0.893998 0.060 Uiso 0.839(6) 1 calc R U P A 2
H65E H 0.723551 1.164617 0.909984 0.060 Uiso 0.839(6) 1 calc R U P A 2
H65F H 0.626137 1.129516 0.908851 0.060 Uiso 0.839(6) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
N1 C1 C2 121.8(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 C6 123.5(4) . . ?
C5 C4 C6 117.5(3) . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
O1 C6 N2 125.4(4) . . ?
O1 C6 C4 121.7(4) . . ?
N2 C6 C4 112.8(3) . . ?
C12 C7 C8 120.5(4) . . ?
C12 C7 N2 124.6(4) . . ?
C8 C7 N2 114.9(4) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 C13 116.4(4) . . ?
C12 C11 C13 123.1(4) . . ?
C7 C12 C11 119.0(4) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
O2 C13 N3 122.7(4) . . ?
O2 C13 C11 120.5(4) . . ?
N3 C13 C11 116.7(3) . . ?
N4 C14 C15 121.7(3) . . ?
N4 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 118.7(4) . . ?
C16 C15 N3 124.1(4) . . ?
C14 C15 N3 117.2(3) . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 N5 122.8(4) . . ?
C16 C17 N5 117.5(4) . . ?
N4 C18 C17 120.3(4) . . ?
N4 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O3 C19 N5 122.7(4) . . ?
O3 C19 C20 119.7(4) . . ?
N5 C19 C20 117.6(4) . . ?
C25 C20 C21 119.8(4) . . ?
C25 C20 C19 115.5(4) . . ?
C21 C20 C19 124.7(4) . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 N6 124.1(4) . . ?
C25 C24 N6 116.4(4) . . ?
C20 C25 C24 120.3(4) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
O4 C26 N6 124.2(4) . . ?
O4 C26 C28 119.6(4) . . ?
N6 C26 C28 116.2(3) . . ?
N7 C27 C28 122.6(4) . . ?
N7 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 118.4(4) . . ?
C27 C28 C26 123.5(4) . . ?
C29 C28 C26 118.1(4) . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N7 C31 C30 121.4(4) . . ?
N7 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
N8 C32 C33 121.4(3) . . ?
N8 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C34 119.6(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 119.0(4) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 118.3(3) . . ?
C36 C35 C37 117.0(3) . . ?
C34 C35 C37 124.6(3) . . ?
N8 C36 C35 122.1(4) . . ?
N8 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
O5 C37 N9 124.2(3) . . ?
O5 C37 C35 120.2(3) . . ?
N9 C37 C35 115.6(3) . . ?
C43 C38 C39 120.3(3) . . ?
C43 C38 N9 123.8(3) . . ?
C39 C38 N9 115.8(3) . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 121.0(4) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 119.3(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 C44 116.1(3) . . ?
C43 C42 C44 123.6(4) . . ?
C38 C43 C42 119.3(3) . . ?
C38 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
O6 C44 N10 122.8(4) . . ?
O6 C44 C42 120.9(4) . . ?
N10 C44 C42 116.3(3) . . ?
N11 C45 C46 120.4(3) . . ?
N11 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 N10 122.8(3) . . ?
C45 C46 N10 117.8(3) . . ?
C46 C47 C48 119.2(4) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C49 C48 C47 119.3(4) . . ?
C49 C48 N12 122.8(3) . . ?
C47 C48 N12 117.8(3) . . ?
N11 C49 C48 119.9(3) . . ?
N11 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
O7 C50 N12 121.3(4) . . ?
O7 C50 C51 121.1(4) . . ?
N12 C50 C51 117.5(4) . . ?
C56 C51 C52 119.5(4) . . ?
C56 C51 C50 115.5(4) . . ?
C52 C51 C50 125.0(4) . . ?
C53 C52 C51 119.2(4) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 121.6(4) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C55 C54 C53 119.3(4) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 119.3(4) . . ?
C54 C55 N13 123.7(4) . . ?
C56 C55 N13 116.9(3) . . ?
C51 C56 C55 121.0(4) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
O8 C57 N13 124.6(4) . . ?
O8 C57 C59 119.5(4) . . ?
N13 C57 C59 116.0(3) . . ?
N14 C58 C59 122.3(3) . . ?
N14 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C60 C59 C58 118.3(4) . . ?
C60 C59 C57 118.4(3) . . ?
C58 C59 C57 123.3(3) . . ?
C61 C60 C59 119.5(4) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C60 C61 C62 119.1(4) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
N14 C62 C61 121.7(4) . . ?
N14 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
O19 C66 N19 127.6(6) . . ?
O19 C66 H66 116.2 . . ?
N19 C66 H66 116.2 . . ?
N19 C67 H67A 109.5 . . ?
N19 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N19 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N19 C68 H68A 109.5 . . ?
N19 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N19 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O20 C69 N20 127.4(5) . . ?
O20 C69 H69 116.3 . . ?
N20 C69 H69 116.3 . . ?
N20 C70 H70A 109.5 . . ?
N20 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N20 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N20 C71 H71A 109.5 . . ?
N20 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N20 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O21 C72 N21 126.1(6) . . ?
O21 C72 H72 116.9 . . ?
N21 C72 H72 116.9 . . ?
N21 C73 H73A 109.5 . . ?
N21 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N21 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N21 C74 H74A 109.5 . . ?
N21 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N21 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O22 C75 C76 103.6(11) . . ?
O22 C75 H75A 111.0 . . ?
C76 C75 H75A 111.0 . . ?
O22 C75 H75B 111.0 . . ?
C76 C75 H75B 111.0 . . ?
H75A C75 H75B 109.0 . . ?
C75 O22 C78 113.1(12) . . ?
O22 C78 C77 102.8(10) . . ?
O22 C78 H78A 111.2 . . ?
C77 C78 H78A 111.2 . . ?
O22 C78 H78B 111.2 . . ?
C77 C78 H78B 111.2 . . ?
H78A C78 H78B 109.1 . . ?
C76 C77 C78 104.5(9) . . ?
C76 C77 H77A 110.9 . . ?
C78 C77 H77A 110.9 . . ?
C76 C77 H77B 110.9 . . ?
C78 C77 H77B 110.9 . . ?
H77A C77 H77B 108.9 . . ?
O23 C79 C80 108.9(8) . . ?
O23 C79 H79A 109.9 . . ?
C80 C79 H79A 109.9 . . ?
O23 C79 H79B 109.9 . . ?
C80 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
C81 C80 C79 99.2(7) . . ?
C81 C80 H80A 111.9 . . ?
C79 C80 H80A 111.9 . . ?
C81 C80 H80B 111.9 . . ?
C79 C80 H80B 111.9 . . ?
H80A C80 H80B 109.6 . . ?
C82 C81 C80 106.3(8) . . ?
C82 C81 H81A 110.5 . . ?
C80 C81 H81A 110.5 . . ?
C82 C81 H81B 110.5 . . ?
C80 C81 H81B 110.5 . . ?
H81A C81 H81B 108.7 . . ?
O23 C82 C81 105.5(8) . . ?
O23 C82 H82A 110.6 . . ?
C81 C82 H82A 110.6 . . ?
O23 C82 H82B 110.6 . . ?
C81 C82 H82B 110.6 . . ?
H82A C82 H82B 108.8 . . ?
O24 C83 C84 105.2(5) . . ?
O24 C83 H83A 110.7 . . ?
C84 C83 H83A 110.7 . . ?
O24 C83 H83B 110.7 . . ?
C84 C83 H83B 110.7 . . ?
H83A C83 H83B 108.8 . . ?
C83 C84 C85 105.0(5) . . ?
C83 C84 H84A 110.8 . . ?
C85 C84 H84A 110.8 . . ?
C83 C84 H84B 110.8 . . ?
C85 C84 H84B 110.8 . . ?
H84A C84 H84B 108.8 . . ?
C84 C85 C86 103.1(5) . . ?
C84 C85 H85A 111.1 . . ?
C86 C85 H85A 111.1 . . ?
C84 C85 H85B 111.1 . . ?
C86 C85 H85B 111.1 . . ?
H85A C85 H85B 109.1 . . ?
O24 C86 C85 106.0(5) . . ?
O24 C86 H86A 110.5 . . ?
C85 C86 H86A 110.5 . . ?
O24 C86 H86B 110.5 . . ?
C85 C86 H86B 110.5 . . ?
H86A C86 H86B 108.7 . . ?
C89 C88 C87 102.4(11) . . ?
C89 C88 H88A 111.3 . . ?
C87 C88 H88A 111.3 . . ?
C89 C88 H88B 111.3 . . ?
C87 C88 H88B 111.3 . . ?
H88A C88 H88B 109.2 . . ?
O25 C87 C88 103.0(12) . . ?
O25 C87 H87A 111.2 . . ?
C88 C87 H87A 111.2 . . ?
O25 C87 H87B 111.2 . . ?
C88 C87 H87B 111.2 . . ?
H87A C87 H87B 109.1 . . ?
C90 O25 C87 128.3(13) . . ?
O25 C90 C89 89.3(10) . . ?
O25 C90 H90A 113.8 . . ?
C89 C90 H90A 113.8 . . ?
O25 C90 H90B 113.8 . . ?
C89 C90 H90B 113.8 . . ?
H90A C90 H90B 111.0 . . ?
C5 N1 C1 119.4(3) . . ?
C5 N1 Pd2 123.6(3) . . ?
C1 N1 Pd2 116.9(3) . . ?
C6 N2 C7 128.3(3) . . ?
C6 N2 H2A 115.8 . . ?
C7 N2 H2A 115.8 . . ?
C13 N3 C15 125.8(3) . . ?
C13 N3 H3A 117.1 . . ?
C15 N3 H3A 117.1 . . ?
C14 N4 C18 120.7(3) . . ?
C14 N4 Pd1 120.0(3) . . ?
C18 N4 Pd1 119.3(3) . . ?
C19 N5 C17 125.7(4) . . ?
C19 N5 H5A 117.2 . . ?
C17 N5 H5A 117.2 . . ?
C26 N6 C24 126.6(4) . . ?
C26 N6 H6 116.7 . . ?
C24 N6 H6 116.7 . . ?
C27 N7 C31 119.0(3) . . ?
C27 N7 Pd2 119.0(3) . 2_676 ?
C31 N7 Pd2 122.0(3) . 2_676 ?
C32 N8 C36 119.5(3) . . ?
C32 N8 Pd2 117.6(2) . . ?
C36 N8 Pd2 122.9(3) . . ?
C37 N9 C38 126.9(3) . . ?
C37 N9 H9A 116.5 . . ?
C38 N9 H9A 116.5 . . ?
C44 N10 C46 124.0(3) . . ?
C44 N10 H10A 118.0 . . ?
C46 N10 H10A 118.0 . . ?
C45 N11 C49 121.9(3) . . ?
C45 N11 Pd1 120.3(3) . . ?
C49 N11 Pd1 117.8(3) . . ?
C50 N12 C48 126.0(3) . . ?
C50 N12 H12A 117.0 . . ?
C48 N12 H12A 117.0 . . ?
C57 N13 C55 127.4(3) . . ?
C57 N13 H13 116.3 . . ?
C55 N13 H13 116.3 . . ?
C58 N14 C62 119.2(3) . . ?
C58 N14 Pd2 118.7(2) . 2_676 ?
C62 N14 Pd2 122.0(3) . 2_676 ?
O9 N15 O10 121.6(3) . . ?
O9 N15 O11 119.3(3) . . ?
O10 N15 O11 119.1(3) . . ?
O12 N16 O14 120.2(4) . . ?
O12 N16 O13 119.1(4) . . ?
O14 N16 O13 120.5(4) . . ?
O15 N17 O17 120.8(4) . . ?
O15 N17 O16 120.7(4) . . ?
O17 N17 O16 118.5(4) . . ?
C66 N19 C68 122.5(5) . . ?
C66 N19 C67 121.5(5) . . ?
C68 N19 C67 116.0(5) . . ?
C69 N20 C70 120.5(5) . . ?
C69 N20 C71 121.5(5) . . ?
C70 N20 C71 118.0(5) . . ?
C72 N21 C73 123.0(6) . . ?
C72 N21 C74 119.8(6) . . ?
C73 N21 C74 116.2(5) . . ?
C77 C76 C75 106.1(9) . . ?
C77 C76 H76A 110.5 . . ?
C75 C76 H76A 110.5 . . ?
C77 C76 H76B 110.5 . . ?
C75 C76 H76B 110.5 . . ?
H76A C76 H76B 108.7 . . ?
C79 O23 C82 102.5(8) . . ?
C86 O24 C83 104.6(5) . . ?
C88 C89 C90 116.8(11) . . ?
C88 C89 H89A 108.1 . . ?
C90 C89 H89A 108.1 . . ?
C88 C89 H89B 108.1 . . ?
C90 C89 H89B 108.1 . . ?
H89A C89 H89B 107.3 . . ?
N11 Pd1 N11 180.0 . 2_676 ?
N11 Pd1 N4 90.67(13) . . ?
N11 Pd1 N4 89.33(12) 2_676 . ?
N11 Pd1 N4 89.33(12) . 2_676 ?
N11 Pd1 N4 90.67(13) 2_676 2_676 ?
N4 Pd1 N4 180.0(2) . 2_676 ?
N1 Pd2 N7 179.34(12) . 2_676 ?
N1 Pd2 N8 88.43(12) . . ?
N7 Pd2 N8 91.29(12) 2_676 . ?
N1 Pd2 N14 91.21(12) . 2_676 ?
N7 Pd2 N14 89.07(13) 2_676 2_676 ?
N8 Pd2 N14 179.48(13) . 2_676 ?
O18' S1 C65' 110.1(16) . . ?
O18' S1 C64' 108.4(17) . . ?
C65' S1 C64' 98.5(11) . . ?
S1 C64' H64A 109.5 . . ?
S1 C64' H64B 109.5 . . ?
H64A C64' H64B 109.5 . . ?
S1 C64' H64C 109.5 . . ?
H64A C64' H64C 109.5 . . ?
H64B C64' H64C 109.5 . . ?
S1 C65' H65A 109.5 . . ?
S1 C65' H65B 109.5 . . ?
H65A C65' H65B 109.5 . . ?
S1 C65' H65C 109.5 . . ?
H65A C65' H65C 109.5 . . ?
H65B C65' H65C 109.5 . . ?
C63 N18 C65 123.6(6) . . ?
C63 N18 C64 118.5(5) . . ?
C65 N18 C64 117.4(5) . . ?
O18 C63 N18 126.7(7) . . ?
O18 C63 H63 116.6 . . ?
N18 C63 H63 116.6 . . ?
N18 C64 H64D 109.5 . . ?
N18 C64 H64E 109.5 . . ?
H64D C64 H64E 109.5 . . ?
N18 C64 H64F 109.5 . . ?
H64D C64 H64F 109.5 . . ?
H64E C64 H64F 109.5 . . ?
N18 C65 H65D 109.5 . . ?
N18 C65 H65E 109.5 . . ?
H65D C65 H65E 109.5 . . ?
N18 C65 H65F 109.5 . . ?
H65D C65 H65F 109.5 . . ?
H65E C65 H65F 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 1.346(5) . ?
C1 C2 1.370(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(5) . ?
C4 C6 1.513(5) . ?
C5 N1 1.343(5) . ?
C5 H5 0.9500 . ?
C6 O1 1.219(5) . ?
C6 N2 1.357(5) . ?
C7 C12 1.390(6) . ?
C7 C8 1.398(6) . ?
C7 N2 1.418(5) . ?
C8 C9 1.381(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(6) . ?
C11 C13 1.495(6) . ?
C12 H12 0.9500 . ?
C13 O2 1.225(5) . ?
C13 N3 1.367(5) . ?
C14 N4 1.334(5) . ?
C14 C15 1.395(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 N3 1.409(5) . ?
C16 C17 1.398(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(6) . ?
C17 N5 1.414(5) . ?
C18 N4 1.349(5) . ?
C18 H18 0.9500 . ?
C19 O3 1.232(6) . ?
C19 N5 1.354(6) . ?
C19 C20 1.510(6) . ?
C20 C25 1.390(6) . ?
C20 C21 1.392(6) . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(6) . ?
C24 N6 1.410(5) . ?
C25 H25 0.9500 . ?
C26 O4 1.213(5) . ?
C26 N6 1.357(5) . ?
C26 C28 1.513(6) . ?
C27 N7 1.335(5) . ?
C27 C28 1.383(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(6) . ?
C29 C30 1.375(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(6) . ?
C30 H30 0.9500 . ?
C31 N7 1.345(5) . ?
C31 H31 0.9500 . ?
C32 N8 1.343(5) . ?
C32 C33 1.380(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(5) . ?
C35 C37 1.511(5) . ?
C36 N8 1.343(5) . ?
C36 H36 0.9500 . ?
C37 O5 1.222(5) . ?
C37 N9 1.355(5) . ?
C38 C43 1.380(5) . ?
C38 C39 1.390(5) . ?
C38 N9 1.422(5) . ?
C39 C40 1.387(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.400(5) . ?
C42 C44 1.494(5) . ?
C43 H43 0.9500 . ?
C44 O6 1.223(5) . ?
C44 N10 1.363(5) . ?
C45 N11 1.338(5) . ?
C45 C46 1.392(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(5) . ?
C46 N10 1.412(5) . ?
C47 C48 1.397(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(5) . ?
C48 N12 1.403(5) . ?
C49 N11 1.342(5) . ?
C49 H49 0.9500 . ?
C50 O7 1.210(6) . ?
C50 N12 1.359(5) . ?
C50 C51 1.492(6) . ?
C51 C56 1.388(6) . ?
C51 C52 1.394(6) . ?
C52 C53 1.376(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(6) . ?
C55 N13 1.410(5) . ?
C56 H56 0.9500 . ?
C57 O8 1.219(5) . ?
C57 N13 1.355(5) . ?
C57 C59 1.512(5) . ?
C58 N14 1.337(5) . ?
C58 C59 1.390(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.385(5) . ?
C60 C61 1.383(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(6) . ?
C61 H61 0.9500 . ?
C62 N14 1.346(5) . ?
C62 H62 0.9500 . ?
C66 O19 1.229(6) . ?
C66 N19 1.340(7) . ?
C66 H66 0.9500 . ?
C67 N19 1.473(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N19 1.434(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 O20 1.221(5) . ?
C69 N20 1.314(6) . ?
C69 H69 0.9500 . ?
C70 N20 1.446(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N20 1.464(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 O21 1.279(7) . ?
C72 N21 1.293(7) . ?
C72 H72 0.9500 . ?
C73 N21 1.466(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 N21 1.474(8) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 O22 1.366(12) . ?
C75 C76 1.502(13) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O22 C78 1.383(12) . ?
C78 C77 1.495(12) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C77 C76 1.493(12) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C79 O23 1.354(10) . ?
C79 C80 1.581(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.503(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.479(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 O23 1.440(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 O24 1.443(7) . ?
C83 C84 1.514(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.518(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.528(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 O24 1.410(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C88 C89 1.428(13) . ?
C88 C87 1.452(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C87 O25 1.449(12) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
O25 C90 1.309(13) . ?
C90 C89 1.640(13) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
N1 Pd2 2.024(3) . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
N4 Pd1 2.035(3) . ?
N5 H5A 0.8800 . ?
N6 H6 0.8800 . ?
N7 Pd2 2.028(3) 2_676 ?
N8 Pd2 2.031(3) . ?
N9 H9A 0.8800 . ?
N10 H10A 0.8800 . ?
N11 Pd1 2.015(3) . ?
N12 H12A 0.8800 . ?
N13 H13 0.8800 . ?
N14 Pd2 2.036(3) 2_676 ?
N15 O9 1.227(4) . ?
N15 O10 1.242(4) . ?
N15 O11 1.278(4) . ?
N16 O12 1.249(5) . ?
N16 O14 1.251(5) . ?
N16 O13 1.252(5) . ?
N17 O15 1.239(5) . ?
N17 O17 1.249(5) . ?
N17 O16 1.252(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
O18' S1 1.490(19) . ?
S1 C65' 1.776(16) . ?
S1 C64' 1.787(18) . ?
C64' H64A 0.9800 . ?
C64' H64B 0.9800 . ?
C64' H64C 0.9800 . ?
C65' H65A 0.9800 . ?
C65' H65B 0.9800 . ?
C65' H65C 0.9800 . ?
N18 C63 1.296(8) . ?
N18 C65 1.447(7) . ?
N18 C64 1.455(8) . ?
O18 C63 1.216(8) . ?
C63 H63 0.9500 . ?
C64 H64D 0.9800 . ?
C64 H64E 0.9800 . ?
C64 H64F 0.9800 . ?
C65 H65D 0.9800 . ?
C65 H65E 0.9800 . ?
C65 H65F 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 O15 0.95 2.62 3.175(5) 117.5 1_554 yes
C1 H1 O20 0.95 2.53 3.374(5) 148.4 . yes
C8 H8 O19 0.95 2.55 3.311(5) 137.6 . yes
C12 H12 O1 0.95 2.41 2.958(5) 116.4 . yes
C14 H14 O18'^a 0.95 2.58 3.39(5) 143.6 2_676 yes
C14 H14 O18^b 0.95 2.39 3.224(9) 146.1 2_676 yes
C16 H16 O2 0.95 2.30 2.847(5) 115.6 . yes
C16 H16 O21 0.95 2.58 3.368(5) 141.1 . yes
C18 H18 O3 0.95 2.20 2.782(5) 118.7 . yes
C18 H18 O18'^a 0.95 2.28 3.12(4) 146.5 . yes
C18 H18 O18^b 0.95 2.49 3.310(9) 144.8 . yes
C23 H23 O4 0.95 2.28 2.854(5) 117.8 . yes
C25 H25 O13 0.95 2.66 3.471(6) 143.9 2_676 yes
C27 H27 N16 0.95 2.55 3.405(5) 149.5 2_676 yes
C27 H27 O12 0.95 2.52 3.177(5) 126.7 2_676 yes
C27 H27 O13 0.95 2.19 3.133(5) 175.7 2_676 yes
C31 H31 O20 0.95 2.37 3.200(5) 146.3 2_676 yes
C36 H36 O13 0.95 2.62 3.537(5) 161.7 . yes
C39 H39 O10 0.95 2.45 3.383(5) 168.0 2_675 yes
C39 H39 O11 0.95 2.46 3.228(5) 138.2 2_675 yes
C43 H43 O5 0.95 2.48 2.960(5) 111.6 . yes
C45 H45 O18'^a 0.95 2.40 3.22(5) 144.4 2_676 yes
C45 H45 O18^b 0.95 2.40 3.229(9) 145.2 2_676 yes
C47 H47 N17 0.95 2.63 3.498(5) 152.5 2_676 yes
C47 H47 O6 0.95 2.34 2.832(5) 112.1 . yes
C47 H47 O16 0.95 2.57 3.351(5) 139.7 2_676 yes
C47 H47 O17 0.95 2.64 3.319(5) 128.9 2_676 yes
C49 H49 O7 0.95 2.13 2.740(5) 120.6 . yes
C49 H49 O18'^a 0.95 2.39 3.23(5) 146.5 . yes
C49 H49 O18^b 0.95 2.40 3.240(8) 147.0 . yes
C54 H54 O8 0.95 2.26 2.857(5) 120.4 . yes
C56 H56 O14 0.95 2.56 3.342(5) 140.2 2_676 yes
C58 H58 N16 0.95 2.63 3.347(5) 133.0 2_676 yes
C58 H58 O14 0.95 2.22 3.127(5) 160.4 2_676 yes
C61 H61 O25 0.95 2.42 3.359(12) 169.1 2_787 yes
C62 H62 O20 0.95 2.36 3.152(5) 140.9 2_676 yes
C67 H67A O2 0.98 2.39 3.324(7) 159.4 2_665 yes
C68 H68A O6 0.98 2.39 3.228(7) 143.1 2_675 yes
C69 H69 N17 0.95 2.60 3.538(6) 170.9 1_554 yes
C69 H69 O15 0.95 2.40 3.246(6) 148.9 1_554 yes
C69 H69 O17 0.95 2.55 3.383(6) 145.9 1_554 yes
C70 H70B O16 0.98 2.55 3.415(9) 147.1 2_565 yes
C71 H71B O15 0.98 2.47 3.431(7) 167.2 2_565 yes
C74 H74B O12 0.98 2.46 3.215(8) 133.8 1_655 yes
C83 H83A O9 0.99 2.64 3.281(7) 122.9 . yes
C87 H87B O7 0.99 2.34 3.193(17) 143.5 . yes
N2 H2A O19 0.88 2.06 2.928(5) 167.9 . yes
N3 H3A O10 0.88 2.03 2.879(4) 161.1 . yes
N5 H5A O21 0.88 2.22 3.023(5) 151.5 . yes
N6 H6 O12 0.88 2.22 3.075(5) 164.2 2_676 yes
N6 H6 O13 0.88 2.52 3.244(5) 140.4 2_676 yes
N9 H9A O11 0.88 2.23 3.050(4) 154.4 2_675 yes
N10 H10A O11 0.88 2.02 2.869(4) 160.6 . yes
N12 H12A O16 0.88 2.21 3.012(5) 152.1 2_676 yes
N12 H12A O17 0.88 2.58 3.315(5) 141.9 2_676 yes
N13 H13 O14 0.88 2.16 3.018(4) 165.7 2_676 yes
C64'^a H64A^a O13 0.98 2.49 3.26(5) 134.7 2_676 yes
C64'^a H64B^a O11 0.98 2.24 3.21(5) 171.4 2_676 yes
C65'^a H65A^a O1 0.98 2.53 3.021(18) 110.8 2_676 yes
C65'^a H65A^a O14 0.98 2.58 3.32(3) 132.4 2_676 yes
C65'^a H65B^a O7 0.98 2.36 3.08(3) 129.8 . yes
C65'^a H65C^a O10 0.98 2.19 3.16(2) 174.0 2_676 yes
C64^b H64E^b O5 0.98 2.63 3.246(7) 120.9 2_676 yes
C64^b H64E^b O13 0.98 2.57 3.299(8) 130.9 2_676 yes
C64^b H64F^b O3 0.98 2.46 3.307(8) 144.0 . yes
C65^b H65D^b O1 0.98 2.54 3.460(7) 157.3 2_676 yes
C65^b H65E^b O13 0.98 2.34 3.170(7) 142.6 2_676 yes
C65^b H65E^b O14 0.98 2.62 3.282(6) 125.3 2_676 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 -3.1(6) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C2 C3 C4 C5 5.3(6) . . . . ?
C2 C3 C4 C6 -172.4(4) . . . . ?
C3 C4 C5 N1 -5.0(6) . . . . ?
C6 C4 C5 N1 172.8(3) . . . . ?
C3 C4 C6 O1 -150.3(4) . . . . ?
C5 C4 C6 O1 31.9(6) . . . . ?
C3 C4 C6 N2 33.2(5) . . . . ?
C5 C4 C6 N2 -144.5(4) . . . . ?
C12 C7 C8 C9 2.4(6) . . . . ?
N2 C7 C8 C9 -177.8(4) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C9 C10 C11 -1.4(7) . . . . ?
C9 C10 C11 C12 1.6(6) . . . . ?
C9 C10 C11 C13 179.6(4) . . . . ?
C8 C7 C12 C11 -2.1(6) . . . . ?
N2 C7 C12 C11 178.1(4) . . . . ?
C10 C11 C12 C7 0.1(6) . . . . ?
C13 C11 C12 C7 -177.7(4) . . . . ?
C10 C11 C13 O2 -34.6(6) . . . . ?
C12 C11 C13 O2 143.2(4) . . . . ?
C10 C11 C13 N3 144.7(4) . . . . ?
C12 C11 C13 N3 -37.4(6) . . . . ?
N4 C14 C15 C16 0.4(6) . . . . ?
N4 C14 C15 N3 -177.3(3) . . . . ?
C14 C15 C16 C17 -1.3(6) . . . . ?
N3 C15 C16 C17 176.2(4) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C15 C16 C17 N5 179.8(4) . . . . ?
C16 C17 C18 N4 -0.4(6) . . . . ?
N5 C17 C18 N4 -178.7(4) . . . . ?
O3 C19 C20 C25 9.7(8) . . . . ?
N5 C19 C20 C25 -172.8(5) . . . . ?
O3 C19 C20 C21 -170.5(6) . . . . ?
N5 C19 C20 C21 7.0(8) . . . . ?
C25 C20 C21 C22 -2.9(7) . . . . ?
C19 C20 C21 C22 177.4(5) . . . . ?
C20 C21 C22 C23 2.3(8) . . . . ?
C21 C22 C23 C24 0.8(7) . . . . ?
C22 C23 C24 C25 -3.2(7) . . . . ?
C22 C23 C24 N6 177.2(4) . . . . ?
C21 C20 C25 C24 0.4(7) . . . . ?
C19 C20 C25 C24 -179.8(4) . . . . ?
C23 C24 C25 C20 2.6(7) . . . . ?
N6 C24 C25 C20 -177.8(4) . . . . ?
N7 C27 C28 C29 2.8(6) . . . . ?
N7 C27 C28 C26 178.8(4) . . . . ?
O4 C26 C28 C27 -162.2(4) . . . . ?
N6 C26 C28 C27 16.6(6) . . . . ?
O4 C26 C28 C29 13.7(6) . . . . ?
N6 C26 C28 C29 -167.4(4) . . . . ?
C27 C28 C29 C30 -0.5(6) . . . . ?
C26 C28 C29 C30 -176.6(4) . . . . ?
C28 C29 C30 C31 -1.4(7) . . . . ?
C29 C30 C31 N7 1.2(7) . . . . ?
N8 C32 C33 C34 1.6(6) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 -2.0(6) . . . . ?
C33 C34 C35 C37 179.0(4) . . . . ?
C34 C35 C36 N8 2.3(6) . . . . ?
C37 C35 C36 N8 -178.6(3) . . . . ?
C36 C35 C37 O5 -19.9(5) . . . . ?
C34 C35 C37 O5 159.2(4) . . . . ?
C36 C35 C37 N9 159.9(3) . . . . ?
C34 C35 C37 N9 -21.0(6) . . . . ?
C43 C38 C39 C40 0.0(6) . . . . ?
N9 C38 C39 C40 -176.7(4) . . . . ?
C38 C39 C40 C41 -1.6(7) . . . . ?
C39 C40 C41 C42 2.2(7) . . . . ?
C40 C41 C42 C43 -1.2(6) . . . . ?
C40 C41 C42 C44 179.1(4) . . . . ?
C39 C38 C43 C42 1.0(6) . . . . ?
N9 C38 C43 C42 177.4(4) . . . . ?
C41 C42 C43 C38 -0.3(6) . . . . ?
C44 C42 C43 C38 179.3(4) . . . . ?
C41 C42 C44 O6 33.9(6) . . . . ?
C43 C42 C44 O6 -145.8(4) . . . . ?
C41 C42 C44 N10 -145.4(4) . . . . ?
C43 C42 C44 N10 34.9(6) . . . . ?
N11 C45 C46 C47 -0.7(6) . . . . ?
N11 C45 C46 N10 176.3(3) . . . . ?
C45 C46 C47 C48 1.6(6) . . . . ?
N10 C46 C47 C48 -175.3(4) . . . . ?
C46 C47 C48 C49 -1.6(6) . . . . ?
C46 C47 C48 N12 175.7(4) . . . . ?
C47 C48 C49 N11 0.8(6) . . . . ?
N12 C48 C49 N11 -176.4(4) . . . . ?
O7 C50 C51 C56 6.2(8) . . . . ?
N12 C50 C51 C56 -173.5(5) . . . . ?
O7 C50 C51 C52 -176.5(6) . . . . ?
N12 C50 C51 C52 3.8(8) . . . . ?
C56 C51 C52 C53 0.2(8) . . . . ?
C50 C51 C52 C53 -177.0(5) . . . . ?
C51 C52 C53 C54 0.6(8) . . . . ?
C52 C53 C54 C55 -0.5(8) . . . . ?
C53 C54 C55 C56 -0.2(7) . . . . ?
C53 C54 C55 N13 179.4(4) . . . . ?
C52 C51 C56 C55 -0.9(7) . . . . ?
C50 C51 C56 C55 176.5(4) . . . . ?
C54 C55 C56 C51 1.0(7) . . . . ?
N13 C55 C56 C51 -178.7(4) . . . . ?
N14 C58 C59 C60 -3.0(6) . . . . ?
N14 C58 C59 C57 178.7(4) . . . . ?
O8 C57 C59 C60 -7.4(6) . . . . ?
N13 C57 C59 C60 173.0(4) . . . . ?
O8 C57 C59 C58 171.0(4) . . . . ?
N13 C57 C59 C58 -8.7(6) . . . . ?
C58 C59 C60 C61 1.5(6) . . . . ?
C57 C59 C60 C61 180.0(4) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C60 C61 C62 N14 -1.2(7) . . . . ?
C76 C75 O22 C78 27.8(17) . . . . ?
C75 O22 C78 C77 -33.8(17) . . . . ?
O22 C78 C77 C76 24.3(14) . . . . ?
O23 C79 C80 C81 -21.1(9) . . . . ?
C79 C80 C81 C82 -5.4(8) . . . . ?
C80 C81 C82 O23 28.6(9) . . . . ?
O24 C83 C84 C85 21.8(6) . . . . ?
C83 C84 C85 C86 1.7(7) . . . . ?
C84 C85 C86 O24 -25.3(7) . . . . ?
C89 C88 C87 O25 1.5(13) . . . . ?
C88 C87 O25 C90 1(2) . . . . ?
C87 O25 C90 C89 -2(2) . . . . ?
C4 C5 N1 C1 0.7(5) . . . . ?
C4 C5 N1 Pd2 -175.6(3) . . . . ?
C2 C1 N1 C5 3.5(5) . . . . ?
C2 C1 N1 Pd2 -180.0(3) . . . . ?
O1 C6 N2 C7 3.3(7) . . . . ?
C4 C6 N2 C7 179.5(4) . . . . ?
C12 C7 N2 C6 -18.4(6) . . . . ?
C8 C7 N2 C6 161.8(4) . . . . ?
O2 C13 N3 C15 1.2(6) . . . . ?
C11 C13 N3 C15 -178.1(4) . . . . ?
C16 C15 N3 C13 24.1(6) . . . . ?
C14 C15 N3 C13 -158.4(4) . . . . ?
C15 C14 N4 C18 0.7(6) . . . . ?
C15 C14 N4 Pd1 -177.8(3) . . . . ?
C17 C18 N4 C14 -0.7(6) . . . . ?
C17 C18 N4 Pd1 177.9(3) . . . . ?
O3 C19 N5 C17 -4.0(9) . . . . ?
C20 C19 N5 C17 178.6(4) . . . . ?
C18 C17 N5 C19 -17.7(7) . . . . ?
C16 C17 N5 C19 163.9(5) . . . . ?
O4 C26 N6 C24 9.4(7) . . . . ?
C28 C26 N6 C24 -169.5(4) . . . . ?
C23 C24 N6 C26 -18.9(7) . . . . ?
C25 C24 N6 C26 161.5(4) . . . . ?
C28 C27 N7 C31 -3.1(6) . . . . ?
C28 C27 N7 Pd2 175.4(3) . . . 2_676 ?
C30 C31 N7 C27 1.1(6) . . . . ?
C30 C31 N7 Pd2 -177.4(3) . . . 2_676 ?
C33 C32 N8 C36 -1.4(5) . . . . ?
C33 C32 N8 Pd2 177.4(3) . . . . ?
C35 C36 N8 C32 -0.6(5) . . . . ?
C35 C36 N8 Pd2 -179.3(3) . . . . ?
O5 C37 N9 C38 -0.4(6) . . . . ?
C35 C37 N9 C38 179.8(3) . . . . ?
C43 C38 N9 C37 32.1(6) . . . . ?
C39 C38 N9 C37 -151.3(4) . . . . ?
O6 C44 N10 C46 -4.3(7) . . . . ?
C42 C44 N10 C46 175.0(4) . . . . ?
C47 C46 N10 C44 -31.3(6) . . . . ?
C45 C46 N10 C44 151.8(4) . . . . ?
C46 C45 N11 C49 -0.1(6) . . . . ?
C46 C45 N11 Pd1 178.6(3) . . . . ?
C48 C49 N11 C45 0.1(6) . . . . ?
C48 C49 N11 Pd1 -178.7(3) . . . . ?
O7 C50 N12 C48 -10.3(9) . . . . ?
C51 C50 N12 C48 169.4(4) . . . . ?
C49 C48 N12 C50 -9.3(7) . . . . ?
C47 C48 N12 C50 173.5(5) . . . . ?
O8 C57 N13 C55 -1.3(7) . . . . ?
C59 C57 N13 C55 178.3(4) . . . . ?
C54 C55 N13 C57 11.2(7) . . . . ?
C56 C55 N13 C57 -169.1(4) . . . . ?
C59 C58 N14 C62 2.2(6) . . . . ?
C59 C58 N14 Pd2 -174.2(3) . . . 2_676 ?
C61 C62 N14 C58 -0.1(6) . . . . ?
C61 C62 N14 Pd2 176.2(3) . . . 2_676 ?
O19 C66 N19 C68 177.8(6) . . . . ?
O19 C66 N19 C67 -0.7(9) . . . . ?
O20 C69 N20 C70 -0.3(9) . . . . ?
O20 C69 N20 C71 178.0(5) . . . . ?
O21 C72 N21 C73 5.1(9) . . . . ?
O21 C72 N21 C74 173.5(6) . . . . ?
C78 C77 C76 C75 -9.1(14) . . . . ?
O22 C75 C76 C77 -9.7(15) . . . . ?
C80 C79 O23 C82 39.2(10) . . . . ?
C81 C82 O23 C79 -42.1(10) . . . . ?
C85 C86 O24 C83 40.1(7) . . . . ?
C84 C83 O24 C86 -38.6(6) . . . . ?
C87 C88 C89 C90 -3.0(13) . . . . ?
O25 C90 C89 C88 3.1(15) . . . . ?
C65 N18 C63 O18 -166.5(9) . . . . ?
C64 N18 C63 O18 5.0(13) . . . . ?
