#------------------------------------------------------------------------------
#$Date: 2025-10-16 02:54:37 +0300 (Thu, 16 Oct 2025) $
#$Revision: 302890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/96/7719624.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_7719624
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            'C110 H102 N18 O25 Pd2 S5'
_chemical_formula_weight         2449.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 98.171(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1220(9)
_cell_length_b                   30.6895(18)
_cell_length_c                   31.069(2)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.84
_cell_volume                     14272.3(15)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1751
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            486490
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.737
_diffrn_reflns_theta_max         24.737
_diffrn_reflns_theta_min         2.449
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.8011
_exptl_absorpt_correction_T_min  0.4654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       plate
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1451
_refine_ls_number_reflns         24317
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0600
_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)+(0.0567P)²+52.6537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15855
_reflns_number_total             24317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02147b2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        14272.2(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719624
_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   0.857
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 1.0851(3) 0.32252(18) 0.67492(17) 0.0340(13) Uani 1 1 d . . . . .
H1 H 1.112414 0.313143 0.702815 0.041 Uiso 1 1 calc R U . . .
C2 C 1.1250(4) 0.35414(19) 0.65342(18) 0.0406(14) Uani 1 1 d . . . . .
H2 H 1.179153 0.366981 0.666883 0.049 Uiso 1 1 calc R U . . .
C3 C 1.0879(4) 0.36776(18) 0.61231(17) 0.0358(13) Uani 1 1 d . . . . .
H3 H 1.115957 0.389458 0.597147 0.043 Uiso 1 1 calc R U . . .
C4 C 1.0089(3) 0.34881(16) 0.59420(16) 0.0255(11) Uani 1 1 d . . . . .
C5 C 0.9696(3) 0.31742(15) 0.61717(15) 0.0240(11) Uani 1 1 d . . . . .
H5 H 0.914670 0.304649 0.604670 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0022(3) 0.37667(16) 0.51915(16) 0.0267(11) Uani 1 1 d . . . . .
C7 C 0.9448(3) 0.38020(17) 0.47541(16) 0.0290(11) Uani 1 1 d . . . . .
C8 C 0.9786(4) 0.40600(18) 0.44403(18) 0.0370(13) Uani 1 1 d . . . . .
H8 H 1.034643 0.420144 0.451079 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9306(4) 0.41087(19) 0.40302(18) 0.0401(14) Uani 1 1 d . . . . .
H9 H 0.953794 0.428147 0.381840 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8486(4) 0.39047(19) 0.39291(17) 0.0371(13) Uani 1 1 d . . . . .
H10 H 0.815238 0.394301 0.364876 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8146(3) 0.36442(17) 0.42334(16) 0.0299(12) Uani 1 1 d . . . . .
C12 C 0.8640(3) 0.35906(16) 0.46468(16) 0.0283(11) Uani 1 1 d . . . . .
H12 H 0.841928 0.340796 0.485422 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7284(3) 0.33966(18) 0.41437(17) 0.0322(12) Uani 1 1 d . . . . .
C14 C 0.5410(3) 0.30551(17) 0.39349(15) 0.0286(12) Uani 1 1 d . . . . .
H14 H 0.576858 0.291577 0.417098 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5769(3) 0.33981(17) 0.37186(15) 0.0293(12) Uani 1 1 d . . . . .
C16 C 0.5231(4) 0.36040(19) 0.33744(17) 0.0371(13) Uani 1 1 d . . . . .
H16 H 0.545474 0.384095 0.322542 0.045 Uiso 1 1 calc R U . . .
C17 C 0.4372(4) 0.3457(2) 0.32557(18) 0.0433(15) Uani 1 1 d . . . . .
H17 H 0.399823 0.359164 0.302160 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4055(4) 0.3115(2) 0.34761(17) 0.0413(14) Uani 1 1 d . . . . .
H18 H 0.346272 0.301449 0.338852 0.050 Uiso 1 1 calc R U . . .
C19 C 1.0942(3) 0.19225(18) 0.68899(17) 0.0331(12) Uani 1 1 d . . . . .
H19 H 1.111831 0.202521 0.717778 0.040 Uiso 1 1 calc R U . . .
C20 C 1.1412(4) 0.15857(19) 0.67344(18) 0.0395(14) Uani 1 1 d . . . . .
H20 H 1.189292 0.145297 0.691792 0.047 Uiso 1 1 calc R U . . .
C21 C 1.1184(3) 0.14418(18) 0.63138(17) 0.0342(13) Uani 1 1 d . . . . .
H21 H 1.151486 0.121594 0.620157 0.041 Uiso 1 1 calc R U . . .
C22 C 1.0459(3) 0.16330(16) 0.60553(16) 0.0268(11) Uani 1 1 d . . . . .
C23 C 0.9998(3) 0.19673(16) 0.62327(15) 0.0262(11) Uani 1 1 d . . . . .
H23 H 0.950070 0.209817 0.605903 0.031 Uiso 1 1 calc R U . . .
C24 C 0.9684(3) 0.16632(19) 0.53046(17) 0.0329(12) Uani 1 1 d . . . . .
C25 C 0.9517(3) 0.14072(18) 0.48874(17) 0.0331(12) Uani 1 1 d . . . . .
C26 C 1.0152(4) 0.1131(2) 0.4750(2) 0.0448(15) Uani 1 1 d . . . . .
H26 H 1.071030 0.108730 0.492734 0.054 Uiso 1 1 calc R U . . .
C27 C 0.9966(4) 0.0917(2) 0.4349(2) 0.0489(17) Uani 1 1 d . . . . .
H27 H 1.040252 0.073173 0.425377 0.059 Uiso 1 1 calc R U . . .
C28 C 0.9152(4) 0.0973(2) 0.40923(19) 0.0460(16) Uani 1 1 d . . . . .
H28 H 0.903013 0.082729 0.382075 0.055 Uiso 1 1 calc R U . . .
C29 C 0.8500(4) 0.12476(19) 0.42315(17) 0.0373(13) Uani 1 1 d . . . . .
C30 C 0.8701(3) 0.14698(19) 0.46279(17) 0.0352(13) Uani 1 1 d . . . . .
H30 H 0.827544 0.166434 0.471939 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7656(4) 0.1301(2) 0.39292(18) 0.0408(14) Uani 1 1 d . . . . .
C32 C 0.5565(3) 0.18502(18) 0.40651(17) 0.0337(12) Uani 1 1 d . U . . .
H32 H 0.577151 0.194843 0.435178 0.040 Uiso 1 1 calc R U . . .
C33 C 0.6096(3) 0.1567(2) 0.38687(18) 0.0407(14) Uani 1 1 d . U . . .
C34 C 0.5782(4) 0.1414(3) 0.3449(2) 0.068(2) Uani 1 1 d . U . . .
H34 H 0.612328 0.121553 0.330544 0.082 Uiso 1 1 calc R U . . .
C35 C 0.4954(4) 0.1562(3) 0.3252(2) 0.078(3) Uani 1 1 d . U . . .
H35 H 0.472498 0.146596 0.296684 0.094 Uiso 1 1 calc R U . . .
C36 C 0.4466(4) 0.1845(2) 0.34643(19) 0.0514(17) Uani 1 1 d . U . . .
H36 H 0.390004 0.194053 0.332365 0.062 Uiso 1 1 calc R U . . .
C37 C 0.9435(3) 0.19841(19) 0.76363(17) 0.0359(13) Uani 1 1 d . . . . .
H37 H 0.999060 0.211607 0.774388 0.043 Uiso 1 1 calc R U . . .
C38 C 0.9083(4) 0.1668(2) 0.7880(2) 0.0529(18) Uani 1 1 d . . . . .
H38 H 0.939377 0.158209 0.815445 0.063 Uiso 1 1 calc R U . . .
C39 C 0.8278(4) 0.1478(2) 0.7722(2) 0.0512(17) Uani 1 1 d . . . . .
H39 H 0.803725 0.125715 0.788478 0.061 Uiso 1 1 calc R U . . .
C40 C 0.7810(4) 0.16098(19) 0.73195(18) 0.0376(13) Uani 1 1 d . . . . .
C41 C 0.8206(3) 0.19246(17) 0.70892(16) 0.0303(12) Uani 1 1 d . . . . .
H41 H 0.791210 0.201406 0.681267 0.036 Uiso 1 1 calc R U . . .
C42 C 0.6375(4) 0.15568(18) 0.68452(17) 0.0341(13) Uani 1 1 d . . . . .
C43 C 0.5485(3) 0.13285(16) 0.67712(17) 0.0298(12) Uani 1 1 d . . . . .
C44 C 0.5103(3) 0.11289(17) 0.71075(18) 0.0347(13) Uani 1 1 d . . . . .
H44 H 0.543117 0.110290 0.739062 0.042 Uiso 1 1 calc R U . . .
C45 C 0.4239(4) 0.09709(18) 0.70185(19) 0.0396(14) Uani 1 1 d . . . . .
H45 H 0.396919 0.084086 0.724498 0.048 Uiso 1 1 calc R U . . .
C46 C 0.3765(3) 0.09989(17) 0.66081(18) 0.0325(12) Uani 1 1 d . . . . .
H46 H 0.317470 0.088606 0.655469 0.039 Uiso 1 1 calc R U . . .
C47 C 0.4137(3) 0.11900(16) 0.62697(17) 0.0302(12) Uani 1 1 d . . . . .
C48 C 0.5000(3) 0.13629(16) 0.63610(16) 0.0289(12) Uani 1 1 d . . . . .
H48 H 0.525607 0.150619 0.613732 0.035 Uiso 1 1 calc R U . . .
C49 C 0.3564(3) 0.12176(16) 0.58367(17) 0.0308(12) Uani 1 1 d . . . . .
C50 C 0.3858(3) 0.18278(16) 0.48579(16) 0.0283(11) Uani 1 1 d . . . . .
H50 H 0.438422 0.197128 0.499044 0.034 Uiso 1 1 calc R U . . .
C51 C 0.3505(3) 0.14975(16) 0.50874(17) 0.0292(12) Uani 1 1 d . . . . .
C52 C 0.2742(4) 0.12896(19) 0.48871(19) 0.0417(14) Uani 1 1 d . . . . .
H52 H 0.248313 0.105794 0.502886 0.050 Uiso 1 1 calc R U . . .
C53 C 0.2365(4) 0.1425(2) 0.4478(2) 0.0504(17) Uani 1 1 d . . . . .
H53 H 0.184004 0.128606 0.433847 0.061 Uiso 1 1 calc R U . . .
C54 C 0.2738(4) 0.17547(19) 0.42719(18) 0.0404(14) Uani 1 1 d . . . . .
H54 H 0.246340 0.184664 0.399268 0.048 Uiso 1 1 calc R U . . .
C55 C 0.9164(4) 0.3207(2) 0.75671(19) 0.0529(17) Uani 1 1 d . U . . .
H55 H 0.973387 0.311680 0.770706 0.063 Uiso 1 1 calc R U . . .
C56 C 0.8686(5) 0.3508(3) 0.7758(2) 0.071(2) Uani 1 1 d . U . . .
H56 H 0.893467 0.362716 0.803102 0.085 Uiso 1 1 calc R U . . .
C57 C 0.7851(4) 0.3647(2) 0.7568(2) 0.0580(19) Uani 1 1 d . U . . .
H57 H 0.752886 0.385926 0.770589 0.070 Uiso 1 1 calc R U . . .
C58 C 0.7496(4) 0.34679(18) 0.71687(16) 0.0347(13) Uani 1 1 d . U . . .
C59 C 0.8015(3) 0.31646(16) 0.69825(15) 0.0265(11) Uani 1 1 d . U . . .
H59 H 0.778830 0.304452 0.670709 0.032 Uiso 1 1 calc R U . . .
C60 C 0.5962(3) 0.37649(17) 0.71026(16) 0.0316(12) Uani 1 1 d . . . . .
C61 C 0.5115(3) 0.38252(16) 0.67883(15) 0.0251(11) Uani 1 1 d . . . . .
C62 C 0.4440(3) 0.40714(16) 0.69342(16) 0.0271(11) Uani 1 1 d . . . . .
H62 H 0.453893 0.419840 0.721581 0.033 Uiso 1 1 calc R U . . .
C63 C 0.3634(3) 0.41320(16) 0.66745(16) 0.0285(11) Uani 1 1 d . . . . .
H63 H 0.318499 0.430518 0.677548 0.034 Uiso 1 1 calc R U . . .
C64 C 0.3473(3) 0.39407(17) 0.62639(16) 0.0304(12) Uani 1 1 d . . . . .
H64 H 0.291368 0.398147 0.608602 0.036 Uiso 1 1 calc R U . . .
C65 C 0.4133(3) 0.36904(16) 0.61162(15) 0.0246(11) Uani 1 1 d . . . . .
C66 C 0.4959(3) 0.36315(16) 0.63801(15) 0.0250(11) Uani 1 1 d . . . . .
H66 H 0.541083 0.345955 0.627973 0.030 Uiso 1 1 calc R U . . .
C67 C 0.3995(3) 0.34379(17) 0.56947(16) 0.0275(11) Uani 1 1 d . . . . .
C68 C 0.3609(3) 0.30772(17) 0.47939(15) 0.0278(11) Uani 1 1 d . . . . .
H68 H 0.416267 0.298463 0.495077 0.033 Uiso 1 1 calc R U . . .
C69 C 0.3120(3) 0.34009(16) 0.49657(15) 0.0259(11) Uani 1 1 d . . . . .
C70 C 0.2314(3) 0.35374(16) 0.47287(16) 0.0295(12) Uani 1 1 d . . . . .
H70 H 0.197618 0.376272 0.483777 0.035 Uiso 1 1 calc R U . . .
C71 C 0.2009(3) 0.33421(17) 0.43336(16) 0.0309(12) Uani 1 1 d . . . . .
H71 H 0.146005 0.343068 0.416917 0.037 Uiso 1 1 calc R U . . .
C72 C 0.2512(3) 0.30183(18) 0.41836(17) 0.0350(13) Uani 1 1 d . . . . .
H72 H 0.229687 0.287882 0.391619 0.042 Uiso 1 1 calc R U . . .
C73 C 0.6595(3) 0.25095(15) 0.59275(15) 0.0253(11) Uani 1 1 d . . . . .
H73 H 0.645438 0.251922 0.621581 0.030 Uiso 1 1 calc R U . . .
C74 C 0.5927(3) 0.25254(16) 0.55840(15) 0.0277(11) Uani 1 1 d . . . . .
H74 H 0.532378 0.254309 0.563530 0.033 Uiso 1 1 calc R U . . .
C75 C 0.6968(3) 0.24837(16) 0.51083(16) 0.0272(11) Uani 1 1 d . . . . .
H75 H 0.710854 0.247245 0.482002 0.033 Uiso 1 1 calc R U . . .
C76 C 0.7644(3) 0.24662(16) 0.54478(15) 0.0266(11) Uani 1 1 d . . . . .
H76 H 0.824584 0.244417 0.539547 0.032 Uiso 1 1 calc R U . . .
C77 C 0.7006(2) 0.10851(12) 0.57567(10) 0.0377(13) Uani 1 1 d G . . . .
C78 C 0.7825(2) 0.12811(11) 0.58961(12) 0.0445(15) Uani 1 1 d G . . . .
H78 H 0.803043 0.151186 0.573209 0.053 Uiso 1 1 calc R U . . .
C79 C 0.8345(2) 0.11394(13) 0.62755(13) 0.0499(16) Uani 1 1 d G . . . .
H79 H 0.890459 0.127331 0.637080 0.060 Uiso 1 1 calc R U . . .
C80 C 0.8044(3) 0.08017(14) 0.65155(11) 0.0526(17) Uani 1 1 d DG . . . .
C81 C 0.7225(3) 0.06057(12) 0.63761(13) 0.0592(18) Uani 1 1 d G . . . .
H81 H 0.701992 0.037495 0.654016 0.071 Uiso 1 1 calc R U . . .
C82 C 0.6706(2) 0.07474(12) 0.59967(13) 0.0504(16) Uani 1 1 d G . . . .
H82 H 0.614574 0.061350 0.590145 0.061 Uiso 1 1 calc R U . . .
C83 C 0.8615(5) 0.0633(3) 0.6919(2) 0.076(2) Uani 1 1 d D . . . .
H83A H 0.824756 0.060033 0.715317 0.115 Uiso 1 1 calc R U . . .
H83B H 0.910085 0.083873 0.701007 0.115 Uiso 1 1 calc R U . . .
H83C H 0.886675 0.034908 0.685728 0.115 Uiso 1 1 calc R U . . .
C84 C 0.6320(3) 0.39019(16) 0.54030(17) 0.0276(11) Uani 1 1 d . . . . .
C85 C 0.6063(4) 0.37083(18) 0.50125(17) 0.0367(13) Uani 1 1 d . . . . .
H85 H 0.637989 0.346241 0.492832 0.044 Uiso 1 1 calc R U . . .
C86 C 0.5330(4) 0.38728(18) 0.47344(18) 0.0374(13) Uani 1 1 d . . . . .
H86 H 0.517157 0.374301 0.445650 0.045 Uiso 1 1 calc R U . . .
C87 C 0.4831(3) 0.42175(17) 0.48517(17) 0.0342(12) Uani 1 1 d D . . . .
C88 C 0.5068(4) 0.43991(19) 0.52595(19) 0.0455(15) Uani 1 1 d . . . . .
H88 H 0.472502 0.463147 0.535193 0.055 Uiso 1 1 calc R U . . .
C89 C 0.5810(4) 0.42424(19) 0.55360(19) 0.0405(14) Uani 1 1 d . . . . .
H89 H 0.596808 0.436821 0.581575 0.049 Uiso 1 1 calc R U . . .
C90 C 0.4040(4) 0.43889(19) 0.45495(18) 0.0428(14) Uani 1 1 d D . . . .
H90A H 0.402542 0.470756 0.456837 0.064 Uiso 1 1 calc R U . . .
H90B H 0.348843 0.426863 0.463322 0.064 Uiso 1 1 calc R U . . .
H90C H 0.409048 0.430209 0.425049 0.064 Uiso 1 1 calc R U . . .
C91 C 0.5769(2) 0.47653(13) 0.30750(13) 0.0434(14) Uani 1 1 d G U . . .
C92 C 0.5089(3) 0.48516(14) 0.27352(11) 0.0585(18) Uani 1 1 d G U . . .
H92 H 0.519123 0.481403 0.244278 0.070 Uiso 1 1 calc R U . . .
C93 C 0.4260(2) 0.49929(15) 0.28233(16) 0.082(3) Uani 1 1 d DG U . . .
H93 H 0.379564 0.505187 0.259112 0.099 Uiso 1 1 calc R U . . .
C94 C 0.4111(3) 0.50479(15) 0.32512(19) 0.085(3) Uani 1 1 d DG U . . .
C95 C 0.4790(4) 0.49616(16) 0.35910(14) 0.094(3) Uani 1 1 d DG U . . .
H95 H 0.468805 0.499912 0.388338 0.112 Uiso 1 1 calc R U . . .
C96 C 0.5619(3) 0.48203(15) 0.35028(12) 0.078(2) Uani 1 1 d G U . . .
H96 H 0.608365 0.476128 0.373505 0.094 Uiso 1 1 calc R U . . .
C97 C 0.3201(5) 0.5213(3) 0.3346(4) 0.164(6) Uani 1 1 d D U . . .
H97A H 0.328361 0.548315 0.351558 0.246 Uiso 1 1 calc R U . . .
H97B H 0.292358 0.499258 0.351113 0.246 Uiso 1 1 calc R U . . .
H97C H 0.281357 0.527045 0.307088 0.246 Uiso 1 1 calc R U . . .
C98 C 0.2723(3) 0.24623(18) 0.25687(16) 0.0329(12) Uani 1 1 d . . . . .
C99 C 0.3011(3) 0.20653(19) 0.24159(18) 0.0365(13) Uani 1 1 d . . . . .
H99 H 0.279253 0.179885 0.251522 0.044 Uiso 1 1 calc R U . . .
C100 C 0.3608(4) 0.20602(18) 0.21239(18) 0.0353(13) Uani 1 1 d . . . . .
H100 H 0.379094 0.178894 0.201831 0.042 Uiso 1 1 calc R U . . .
C101 C 0.3960(4) 0.24524(19) 0.19756(18) 0.0424(14) Uani 1 1 d D . . . .
C102 C 0.3658(4) 0.28404(19) 0.21298(18) 0.0389(13) Uani 1 1 d . . . . .
H102 H 0.387548 0.310753 0.203156 0.047 Uiso 1 1 calc R U . . .
C103 C 0.3052(3) 0.28510(18) 0.24210(16) 0.0345(13) Uani 1 1 d . . . . .
H103 H 0.285830 0.312247 0.252124 0.041 Uiso 1 1 calc R U . . .
C104 C 0.4626(4) 0.2442(2) 0.1662(2) 0.0546(17) Uani 1 1 d D . . . .
H10A H 0.510002 0.223294 0.176354 0.082 Uiso 1 1 calc R U . . .
H10B H 0.488632 0.273247 0.164272 0.082 Uiso 1 1 calc R U . . .
H10C H 0.432745 0.235349 0.137453 0.082 Uiso 1 1 calc R U . . .
C105 C 0.0985(5) 0.1032(3) 0.7783(3) 0.094(3) Uani 1 1 d . . . . .
H10D H 0.106168 0.134903 0.779914 0.141 Uiso 1 1 calc R U . . .
H10E H 0.064482 0.093536 0.801116 0.141 Uiso 1 1 calc R U . . .
H10F H 0.066124 0.095293 0.749756 0.141 Uiso 1 1 calc R U . . .
C106 C 0.2349(6) 0.0931(3) 0.8411(2) 0.079(2) Uani 1 1 d . . . . .
H10G H 0.294938 0.082097 0.851666 0.118 Uiso 1 1 calc R U . . .
H10H H 0.192106 0.080661 0.858577 0.118 Uiso 1 1 calc R U . . .
H10I H 0.234513 0.124927 0.843515 0.118 Uiso 1 1 calc R U . . .
C107 C 0.2237(4) 0.2622(2) 0.6036(3) 0.0609(18) Uani 1 1 d D U . . .
H10J H 0.234731 0.254957 0.635002 0.073 Uiso 1 1 calc R U . . .
H10K H 0.249070 0.291363 0.599545 0.073 Uiso 1 1 calc R U . . .
C108 C 0.2670(6) 0.2291(3) 0.5783(3) 0.088(3) Uani 1 1 d D U . . .
H10L H 0.331306 0.227174 0.590006 0.105 Uiso 1 1 calc R U . . .
H10M H 0.239809 0.200206 0.581931 0.105 Uiso 1 1 calc R U . . .
C109 C 0.1692(6) 0.2374(3) 0.5209(3) 0.081(2) Uani 1 1 d D U . . .
H10N H 0.147479 0.207907 0.526919 0.097 Uiso 1 1 calc R U . . .
H10O H 0.157434 0.242269 0.489142 0.097 Uiso 1 1 calc R U . . .
C110 C 0.1191(5) 0.2703(2) 0.5431(2) 0.0580(18) Uani 1 1 d D U . . .
H11A H 0.140984 0.299904 0.537547 0.070 Uiso 1 1 calc R U . . .
H11B H 0.054832 0.268861 0.531386 0.070 Uiso 1 1 calc R U . . .
N1 N 1.0078(3) 0.30465(13) 0.65698(13) 0.0255(9) Uani 1 1 d . . . . .
N2 N 0.9633(3) 0.35888(13) 0.55209(12) 0.0250(9) Uani 1 1 d . . . . .
H2A H 0.905674 0.353216 0.546915 0.030 Uiso 1 1 calc R U . . .
N3 N 0.6642(3) 0.35622(15) 0.38378(14) 0.0329(10) Uani 1 1 d . . . . .
H3A H 0.678469 0.379638 0.369928 0.039 Uiso 1 1 calc R U . . .
N4 N 0.4564(3) 0.29191(14) 0.38143(12) 0.0302(10) Uani 1 1 d . . . . .
N5 N 1.0238(3) 0.21092(13) 0.66429(12) 0.0244(9) Uani 1 1 d . . . . .
N6 N 1.0208(3) 0.14627(14) 0.56383(13) 0.0315(10) Uani 1 1 d . . . . .
H6 H 1.040750 0.120112 0.558714 0.038 Uiso 1 1 calc R U . . .
N7 N 0.6930(3) 0.14555(16) 0.41014(15) 0.0423(12) Uani 1 1 d . . . . .
H7 H 0.699363 0.148794 0.438558 0.051 Uiso 1 1 calc R U . . .
N8 N 0.4765(3) 0.19927(15) 0.38666(13) 0.0339(10) Uani 1 1 d . U . . .
N9 N 0.8994(3) 0.21062(14) 0.72469(13) 0.0285(10) Uani 1 1 d . . . . .
N10 N 0.6982(3) 0.14136(15) 0.71804(15) 0.0389(12) Uani 1 1 d . . . . .
H10P H 0.684510 0.117956 0.732064 0.047 Uiso 1 1 calc R U . . .
N11 N 0.3945(3) 0.13985(14) 0.55049(14) 0.0311(10) Uani 1 1 d . . . . .
H11 H 0.451939 0.145844 0.555796 0.037 Uiso 1 1 calc R U . . .
N12 N 0.3496(3) 0.19536(13) 0.44603(13) 0.0261(9) Uani 1 1 d . . . . .
N13 N 0.8823(3) 0.30354(14) 0.71766(13) 0.0278(9) Uani 1 1 d . U . . .
N14 N 0.6664(3) 0.35789(14) 0.69381(12) 0.0277(10) Uani 1 1 d . . . . .
H14A H 0.658343 0.352296 0.665747 0.033 Uiso 1 1 calc R U . . .
N15 N 0.3390(3) 0.36032(14) 0.53706(13) 0.0280(9) Uani 1 1 d . . . . .
H15 H 0.314808 0.385651 0.541701 0.034 Uiso 1 1 calc R U . . .
N16 N 0.3305(3) 0.28922(14) 0.44052(12) 0.0269(9) Uani 1 1 d . . . . .
N17 N 0.7454(2) 0.24803(12) 0.58603(13) 0.0238(9) Uani 1 1 d . . . . .
N18 N 0.6113(3) 0.25161(13) 0.51684(12) 0.0253(9) Uani 1 1 d . . . . .
O1 O 1.0799(2) 0.38910(12) 0.52399(11) 0.0345(9) Uani 1 1 d . . . . .
O2 O 0.7181(2) 0.30627(13) 0.43503(12) 0.0408(10) Uani 1 1 d . . . . .
O3 O 0.9371(2) 0.20272(12) 0.53297(11) 0.0351(9) Uani 1 1 d . . . . .
O4 O 0.7623(3) 0.12182(17) 0.35405(12) 0.0613(14) Uani 1 1 d . . . . .
O5 O 0.6525(2) 0.18582(13) 0.66105(12) 0.0451(10) Uani 1 1 d . . . . .
O6 O 0.2788(2) 0.10983(13) 0.57902(13) 0.0444(10) Uani 1 1 d . . . . .
O7 O 0.5999(3) 0.38663(13) 0.74841(11) 0.0414(10) Uani 1 1 d . . . . .
O8 O 0.4395(2) 0.30970(13) 0.56622(11) 0.0403(10) Uani 1 1 d . . . . .
O9 O 0.8101(2) 0.24715(11) 0.61901(10) 0.0278(8) Uani 1 1 d . . . . .
O10 O 0.5466(2) 0.25342(11) 0.48410(10) 0.0306(8) Uani 1 1 d . . . . .
O11 O 0.5721(2) 0.15929(11) 0.54284(11) 0.0319(8) Uani 1 1 d . . . . .
O12 O 0.6912(3) 0.14726(14) 0.50117(12) 0.0463(10) Uani 1 1 d . . . . .
O13 O 0.5850(3) 0.08934(14) 0.50879(14) 0.0592(12) Uani 1 1 d . . . . .
O14 O 0.6881(2) 0.34343(12) 0.60825(11) 0.0333(8) Uani 1 1 d . . . . .
O15 O 0.7786(2) 0.34520(12) 0.55043(11) 0.0355(9) Uani 1 1 d . . . . .
O16 O 0.7711(3) 0.40868(13) 0.59637(15) 0.0543(12) Uani 1 1 d . . . . .
O17 O 0.6816(4) 0.4591(2) 0.25054(15) 0.083(2) Uani 0.801(7) 1 d D U P A 1
O18 O 0.7477(4) 0.4844(2) 0.3193(3) 0.097(3) Uani 0.801(7) 1 d D U P A 1
O19 O 0.6858(4) 0.41311(15) 0.3099(2) 0.067(2) Uani 0.801(7) 1 d D . P A 1
O17' O 0.6801(19) 0.4238(5) 0.2679(6) 0.097(6) Uani 0.199(7) 1 d D U P A 2
O18' O 0.7311(17) 0.4959(6) 0.2931(6) 0.066(5) Uani 0.199(7) 1 d D U P A 2
O19' O 0.6847(16) 0.4439(7) 0.3433(3) 0.083(6) Uani 0.199(7) 1 d D U P A 2
O20 O 0.1153(2) 0.22470(14) 0.27310(12) 0.0427(10) Uani 1 1 d . . . . .
O21 O 0.1783(3) 0.29228(13) 0.30332(13) 0.0471(10) Uani 1 1 d . . . . .
O22 O 0.2376(2) 0.22380(14) 0.33260(12) 0.0453(10) Uani 1 1 d . . . . .
O23 O 0.2626(3) 0.10363(15) 0.75988(15) 0.0603(12) Uani 1 1 d . . . . .
O24 O 0.1308(3) 0.26229(14) 0.58886(15) 0.0562(11) Uani 1 1 d D U . . .
O25 O 0.2577(6) 0.2395(2) 0.5342(3) 0.146(3) Uani 1 1 d D U . . .
Pd1 Pd 0.95218(2) 0.25729(2) 0.69019(2) 0.02320(10) Uani 1 1 d . . . . .
Pd2 Pd 0.40396(2) 0.24372(2) 0.41430(2) 0.02561(10) Uani 1 1 d . . . . .
S1 S 0.63154(9) 0.12706(5) 0.52799(4) 0.0352(3) Uani 1 1 d . . . . .
S2 S 0.72519(8) 0.37090(4) 0.57670(4) 0.0296(3) Uani 1 1 d . . . . .
S3 S 0.68138(10) 0.45764(5) 0.29838(6) 0.0481(4) Uani 1 1 d D U . . .
S4 S 0.19389(9) 0.24672(5) 0.29487(4) 0.0373(3) Uani 1 1 d . . . . .
S5 S 0.20443(11) 0.07778(6) 0.78554(6) 0.0528(4) Uani 1 1 d . . . . .
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 120.5(5) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C2 C3 121.0(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 117.7(5) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 N2 124.3(4) . . ?
C5 C4 N2 115.9(4) . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
O1 C6 N2 122.8(5) . . ?
O1 C6 C7 120.5(4) . . ?
N2 C6 C7 116.7(4) . . ?
C12 C7 C8 119.5(5) . . ?
C12 C7 C6 124.0(4) . . ?
C8 C7 C6 116.4(5) . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 119.3(5) . . ?
C10 C11 C13 124.1(5) . . ?
C12 C11 C13 116.6(4) . . ?
C7 C12 C11 120.3(5) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O2 C13 N3 123.1(5) . . ?
O2 C13 C11 119.7(5) . . ?
N3 C13 C11 117.2(5) . . ?
N4 C14 C15 121.2(5) . . ?
N4 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 N3 123.7(5) . . ?
C16 C15 N3 117.4(5) . . ?
C17 C16 C15 118.8(5) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N4 C18 C17 121.7(5) . . ?
N4 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
N5 C19 C20 121.5(5) . . ?
N5 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 118.9(5) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C23 118.5(5) . . ?
C21 C22 N6 117.7(5) . . ?
C23 C22 N6 123.7(4) . . ?
N5 C23 C22 121.9(4) . . ?
N5 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
O3 C24 N6 123.7(5) . . ?
O3 C24 C25 120.9(5) . . ?
N6 C24 C25 115.4(5) . . ?
C30 C25 C26 120.0(5) . . ?
C30 C25 C24 117.0(5) . . ?
C26 C25 C24 122.9(5) . . ?
C25 C26 C27 119.9(5) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.1(5) . . ?
C30 C29 C31 124.2(5) . . ?
C28 C29 C31 116.6(5) . . ?
C25 C30 C29 120.4(5) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
O4 C31 N7 122.1(5) . . ?
O4 C31 C29 120.8(5) . . ?
N7 C31 C29 117.1(5) . . ?
N8 C32 C33 122.7(5) . . ?
N8 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C32 C33 C34 118.6(5) . . ?
C32 C33 N7 117.5(5) . . ?
C34 C33 N7 123.8(5) . . ?
C35 C34 C33 117.7(5) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N8 C36 C35 121.9(5) . . ?
N8 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
N9 C37 C38 120.4(5) . . ?
N9 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.4(5) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 N10 124.9(5) . . ?
C41 C40 C39 117.3(5) . . ?
N10 C40 C39 117.8(5) . . ?
N9 C41 C40 121.7(5) . . ?
N9 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
O5 C42 N10 122.7(5) . . ?
O5 C42 C43 120.0(5) . . ?
N10 C42 C43 117.3(4) . . ?
C48 C43 C44 120.0(5) . . ?
C48 C43 C42 116.8(4) . . ?
C44 C43 C42 122.9(5) . . ?
C45 C44 C43 118.7(5) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C46 C45 C44 121.1(5) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 120.9(5) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C48 118.2(5) . . ?
C46 C47 C49 117.3(5) . . ?
C48 C47 C49 124.4(4) . . ?
C43 C48 C47 121.0(5) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
O6 C49 N11 122.3(5) . . ?
O6 C49 C47 121.0(5) . . ?
N11 C49 C47 116.7(4) . . ?
N12 C50 C51 123.3(5) . . ?
N12 C50 H50 118.4 . . ?
C51 C50 H50 118.4 . . ?
C52 C51 C50 117.5(5) . . ?
C52 C51 N11 124.8(5) . . ?
C50 C51 N11 117.7(4) . . ?
C53 C52 C51 118.9(5) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C54 C53 C52 120.8(5) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
N12 C54 C53 120.8(5) . . ?
N12 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
N13 C55 C56 119.8(5) . . ?
N13 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C57 122.2(6) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 H56 118.9 . . ?
C56 C57 C58 118.1(5) . . ?
C56 C57 H57 121.0 . . ?
C58 C57 H57 121.0 . . ?
C57 C58 C59 117.7(5) . . ?
C57 C58 N14 124.4(5) . . ?
C59 C58 N14 118.0(4) . . ?
N13 C59 C58 122.7(5) . . ?
N13 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
O7 C60 N14 122.7(5) . . ?
O7 C60 C61 121.0(5) . . ?
N14 C60 C61 116.3(4) . . ?
C66 C61 C62 119.4(4) . . ?
C66 C61 C60 123.8(4) . . ?
C62 C61 C60 116.7(4) . . ?
C63 C62 C61 120.7(4) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 120.3(5) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C65 C64 C63 119.7(5) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 120.0(4) . . ?
C64 C65 C67 123.6(4) . . ?
C66 C65 C67 116.2(4) . . ?
C61 C66 C65 119.9(4) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
O8 C67 N15 123.3(5) . . ?
O8 C67 C65 120.2(4) . . ?
N15 C67 C65 116.5(4) . . ?
N16 C68 C69 120.7(5) . . ?
N16 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C68 C69 C70 119.0(4) . . ?
C68 C69 N15 123.7(4) . . ?
C70 C69 N15 117.3(4) . . ?
C71 C70 C69 119.6(5) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C72 C71 C70 118.9(5) . . ?
C72 C71 H71 120.6 . . ?
C70 C71 H71 120.6 . . ?
N16 C72 C71 121.9(5) . . ?
N16 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
N17 C73 C74 120.3(4) . . ?
N17 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
N18 C74 C73 120.9(4) . . ?
N18 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
N18 C75 C76 121.9(4) . . ?
N18 C75 H75 119.0 . . ?
C76 C75 H75 119.0 . . ?
N17 C76 C75 119.7(4) . . ?
N17 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C78 C77 C82 120.0 . . ?
C78 C77 S1 120.8(2) . . ?
C82 C77 S1 119.2(2) . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 C83 120.7(4) . . ?
C81 C80 C83 119.3(4) . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 C77 120.0 . . ?
C81 C82 H82 120.0 . . ?
C77 C82 H82 120.0 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C89 119.5(5) . . ?
C85 C84 S2 121.5(4) . . ?
C89 C84 S2 118.8(4) . . ?
C84 C85 C86 119.6(5) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 H85 120.2 . . ?
C87 C86 C85 121.9(5) . . ?
C87 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
C86 C87 C88 118.1(5) . . ?
C86 C87 C90 121.3(5) . . ?
C88 C87 C90 120.6(5) . . ?
C87 C88 C89 120.3(5) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
C84 C89 C88 120.3(5) . . ?
C84 C89 H89 119.9 . . ?
C88 C89 H89 119.9 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 S3 122.0(3) . . ?
C96 C91 S3 118.0(3) . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 C97 120.3(4) . . ?
C93 C94 C97 119.7(4) . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C103 C98 C99 119.3(5) . . ?
C103 C98 S4 120.7(4) . . ?
C99 C98 S4 120.0(4) . . ?
C100 C99 C98 120.1(5) . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C99 C100 C101 121.2(5) . . ?
C99 C100 H100 119.4 . . ?
C101 C100 H100 119.4 . . ?
C102 C101 C100 117.4(5) . . ?
C102 C101 C104 121.9(6) . . ?
C100 C101 C104 120.7(5) . . ?
C103 C102 C101 122.1(6) . . ?
C103 C102 H102 119.0 . . ?
C101 C102 H102 119.0 . . ?
C102 C103 C98 119.9(5) . . ?
C102 C103 H103 120.1 . . ?
C98 C103 H103 120.1 . . ?
C101 C104 H10A 109.5 . . ?
C101 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C101 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
S5 C105 H10D 109.5 . . ?
S5 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
S5 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
S5 C106 H10G 109.5 . . ?
S5 C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
S5 C106 H10I 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
O24 C107 C108 108.7(6) . . ?
O24 C107 H10J 109.9 . . ?
C108 C107 H10J 109.9 . . ?
O24 C107 H10K 109.9 . . ?
C108 C107 H10K 109.9 . . ?
H10J C107 H10K 108.3 . . ?
O25 C108 C107 111.8(7) . . ?
O25 C108 H10L 109.3 . . ?
C107 C108 H10L 109.3 . . ?
O25 C108 H10M 109.3 . . ?
C107 C108 H10M 109.3 . . ?
H10L C108 H10M 107.9 . . ?
O25 C109 C110 112.1(7) . . ?
O25 C109 H10N 109.2 . . ?
C110 C109 H10N 109.2 . . ?
O25 C109 H10O 109.2 . . ?
C110 C109 H10O 109.2 . . ?
H10N C109 H10O 107.9 . . ?
O24 C110 C109 110.2(6) . . ?
O24 C110 H11A 109.6 . . ?
C109 C110 H11A 109.6 . . ?
O24 C110 H11B 109.6 . . ?
C109 C110 H11B 109.6 . . ?
H11A C110 H11B 108.1 . . ?
C1 N1 C5 119.9(4) . . ?
C1 N1 Pd1 118.8(3) . . ?
C5 N1 Pd1 121.3(3) . . ?
C6 N2 C4 124.8(4) . . ?
C6 N2 H2A 117.6 . . ?
C4 N2 H2A 117.6 . . ?
C13 N3 C15 126.8(5) . . ?
C13 N3 H3A 116.6 . . ?
C15 N3 H3A 116.6 . . ?
C14 N4 C18 119.4(5) . . ?
C14 N4 Pd2 120.7(3) . . ?
C18 N4 Pd2 119.8(4) . . ?
C23 N5 C19 119.1(4) . . ?
C23 N5 Pd1 121.1(3) . . ?
C19 N5 Pd1 119.8(3) . . ?
C24 N6 C22 126.1(4) . . ?
C24 N6 H6 116.9 . . ?
C22 N6 H6 116.9 . . ?
C31 N7 C33 126.4(5) . . ?
C31 N7 H7 116.8 . . ?
C33 N7 H7 116.8 . . ?
C36 N8 C32 118.4(5) . . ?
C36 N8 Pd2 119.5(4) . . ?
C32 N8 Pd2 122.0(3) . . ?
C41 N9 C37 120.8(4) . . ?
C41 N9 Pd1 119.8(3) . . ?
C37 N9 Pd1 119.4(4) . . ?
C42 N10 C40 125.0(4) . . ?
C42 N10 H10P 117.5 . . ?
C40 N10 H10P 117.5 . . ?
C49 N11 C51 126.1(4) . . ?
C49 N11 H11 117.0 . . ?
C51 N11 H11 117.0 . . ?
C50 N12 C54 118.7(5) . . ?
C50 N12 Pd2 121.4(3) . . ?
C54 N12 Pd2 119.9(4) . . ?
C59 N13 C55 119.5(5) . . ?
C59 N13 Pd1 120.8(3) . . ?
C55 N13 Pd1 119.6(4) . . ?
C60 N14 C58 126.9(4) . . ?
C60 N14 H14A 116.6 . . ?
C58 N14 H14A 116.6 . . ?
C67 N15 C69 125.2(4) . . ?
C67 N15 H15 117.4 . . ?
C69 N15 H15 117.4 . . ?
C72 N16 C68 119.9(4) . . ?
C72 N16 Pd2 119.3(3) . . ?
C68 N16 Pd2 120.7(3) . . ?
O9 N17 C73 120.6(4) . . ?
O9 N17 C76 120.2(4) . . ?
C73 N17 C76 119.2(4) . . ?
O10 N18 C75 121.7(4) . . ?
O10 N18 C74 120.3(4) . . ?
C75 N18 C74 118.0(4) . . ?
C107 O24 C110 107.5(5) . . ?
C109 O25 C108 104.3(8) . . ?
N9 Pd1 N5 89.23(16) . . ?
N9 Pd1 N13 90.23(16) . . ?
N5 Pd1 N13 178.54(16) . . ?
N9 Pd1 N1 178.39(16) . . ?
N5 Pd1 N1 91.00(15) . . ?
N13 Pd1 N1 89.50(16) . . ?
N8 Pd2 N12 89.68(17) . . ?
N8 Pd2 N4 90.20(18) . . ?
N12 Pd2 N4 178.79(16) . . ?
N8 Pd2 N16 178.46(17) . . ?
N12 Pd2 N16 91.47(16) . . ?
N4 Pd2 N16 88.62(17) . . ?
O13 S1 O12 114.4(3) . . ?
O13 S1 O11 113.0(3) . . ?
O12 S1 O11 110.7(2) . . ?
O13 S1 C77 106.4(2) . . ?
O12 S1 C77 106.0(2) . . ?
O11 S1 C77 105.6(2) . . ?
O16 S2 O15 113.6(2) . . ?
O16 S2 O14 112.7(3) . . ?
O15 S2 O14 111.0(2) . . ?
O16 S2 C84 107.0(2) . . ?
O15 S2 C84 106.0(2) . . ?
O14 S2 C84 105.9(2) . . ?
O18 S3 O19 116.7(4) . . ?
O17' S3 O18' 119.4(8) . . ?
O17' S3 O19' 115.5(7) . . ?
O18' S3 O19' 113.9(7) . . ?
O18 S3 O17 110.2(4) . . ?
O19 S3 O17 106.0(3) . . ?
O18 S3 C91 109.9(3) . . ?
O17' S3 C91 115.5(12) . . ?
O19 S3 C91 107.0(3) . . ?
O18' S3 C91 104.6(12) . . ?
O19' S3 C91 81.3(11) . . ?
O17 S3 C91 106.5(3) . . ?
O22 S4 O21 113.0(2) . . ?
O22 S4 O20 113.7(3) . . ?
O21 S4 O20 113.0(2) . . ?
O22 S4 C98 105.2(2) . . ?
O21 S4 C98 105.6(3) . . ?
O20 S4 C98 105.4(2) . . ?
O23 S5 C105 106.8(3) . . ?
O23 S5 C106 106.5(3) . . ?
C105 S5 C106 96.4(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 1.339(6) . ?
C1 C2 1.366(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(7) . ?
C4 N2 1.424(6) . ?
C5 N1 1.347(6) . ?
C5 H5 0.9500 . ?
C6 O1 1.225(6) . ?
C6 N2 1.365(6) . ?
C6 C7 1.509(7) . ?
C7 C12 1.381(7) . ?
C7 C8 1.408(7) . ?
C8 C9 1.382(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(7) . ?
C11 C13 1.500(7) . ?
C12 H12 0.9500 . ?
C13 O2 1.231(6) . ?
C13 N3 1.357(7) . ?
C14 N4 1.346(6) . ?
C14 C15 1.399(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(7) . ?
C15 N3 1.413(6) . ?
C16 C17 1.374(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(8) . ?
C17 H17 0.9500 . ?
C18 N4 1.353(7) . ?
C18 H18 0.9500 . ?
C19 N5 1.349(6) . ?
C19 C20 1.380(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(7) . ?
C22 N6 1.399(6) . ?
C23 N5 1.347(6) . ?
C23 H23 0.9500 . ?
C24 O3 1.220(6) . ?
C24 N6 1.359(6) . ?
C24 C25 1.506(7) . ?
C25 C30 1.389(7) . ?
C25 C26 1.393(7) . ?
C26 C27 1.399(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.410(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.403(7) . ?
C29 C31 1.482(7) . ?
C30 H30 0.9500 . ?
C31 O4 1.228(6) . ?
C31 N7 1.373(7) . ?
C32 N8 1.351(7) . ?
C32 C33 1.382(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(8) . ?
C33 N7 1.404(7) . ?
C34 C35 1.390(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(8) . ?
C35 H35 0.9500 . ?
C36 N8 1.345(7) . ?
C36 H36 0.9500 . ?
C37 N9 1.349(6) . ?
C37 C38 1.384(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.404(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(7) . ?
C40 N10 1.401(7) . ?
C41 N9 1.343(6) . ?
C41 H41 0.9500 . ?
C42 O5 1.219(6) . ?
C42 N10 1.360(7) . ?
C42 C43 1.506(7) . ?
C43 C48 1.381(7) . ?
C43 C44 1.404(7) . ?
C44 C45 1.384(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.399(7) . ?
C47 C49 1.495(7) . ?
C48 H48 0.9500 . ?
C49 O6 1.218(6) . ?
C49 N11 1.368(7) . ?
C50 N12 1.335(6) . ?
C50 C51 1.389(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(7) . ?
C51 N11 1.404(6) . ?
C52 C53 1.381(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.362(8) . ?
C53 H53 0.9500 . ?
C54 N12 1.356(6) . ?
C54 H54 0.9500 . ?
C55 N13 1.355(7) . ?
C55 C56 1.360(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.395(7) . ?
C58 N14 1.399(6) . ?
C59 N13 1.343(6) . ?
C59 H59 0.9500 . ?
C60 O7 1.219(6) . ?
C60 N14 1.366(6) . ?
C60 C61 1.508(7) . ?
C61 C66 1.390(6) . ?
C61 C62 1.396(7) . ?
C62 C63 1.376(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.394(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.406(7) . ?
C65 C67 1.510(7) . ?
C66 H66 0.9500 . ?
C67 O8 1.220(6) . ?
C67 N15 1.358(6) . ?
C68 N16 1.355(6) . ?
C68 C69 1.390(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.397(7) . ?
C69 N15 1.410(6) . ?
C70 C71 1.385(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.373(7) . ?
C71 H71 0.9500 . ?
C72 N16 1.352(6) . ?
C72 H72 0.9500 . ?
C73 N17 1.347(6) . ?
C73 C74 1.361(7) . ?
C73 H73 0.9500 . ?
C74 N18 1.360(6) . ?
C74 H74 0.9500 . ?
C75 N18 1.336(6) . ?
C75 C76 1.361(7) . ?
C75 H75 0.9500 . ?
C76 N17 1.353(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C77 S1 1.780(3) . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 C81 1.3900 . ?
C80 C83 1.510(7) . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.357(7) . ?
C84 C89 1.395(7) . ?
C84 S2 1.779(5) . ?
C85 C86 1.399(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.378(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.384(8) . ?
C87 C90 1.507(7) . ?
C88 C89 1.398(8) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 S3 1.744(3) . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 C97 1.534(8) . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C103 1.395(8) . ?
C98 C99 1.400(7) . ?
C98 S4 1.788(5) . ?
C99 C100 1.368(8) . ?
C99 H99 0.9500 . ?
C100 C101 1.419(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.385(8) . ?
C101 C104 1.498(7) . ?
C102 C103 1.376(8) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 S5 1.767(7) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 S5 1.785(7) . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C107 O24 1.414(7) . ?
C107 C108 1.491(9) . ?
C107 H10J 0.9900 . ?
C107 H10K 0.9900 . ?
C108 O25 1.396(10) . ?
C108 H10L 0.9900 . ?
C108 H10M 0.9900 . ?
C109 O25 1.344(10) . ?
C109 C110 1.489(8) . ?
C109 H10N 0.9900 . ?
C109 H10O 0.9900 . ?
C110 O24 1.427(7) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
N1 Pd1 2.033(4) . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
N4 Pd2 2.022(4) . ?
N5 Pd1 2.023(4) . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N8 Pd2 2.017(4) . ?
N9 Pd1 2.020(4) . ?
N10 H10P 0.8800 . ?
N11 H11 0.8800 . ?
N12 Pd2 2.020(4) . ?
N13 Pd1 2.029(4) . ?
N14 H14A 0.8800 . ?
N15 H15 0.8800 . ?
N16 Pd2 2.026(4) . ?
N17 O9 1.313(5) . ?
N18 O10 1.309(5) . ?
O11 S1 1.455(4) . ?
O12 S1 1.452(4) . ?
O13 S1 1.439(4) . ?
O14 S2 1.463(4) . ?
O15 S2 1.458(4) . ?
O16 S2 1.442(4) . ?
O17 S3 1.488(5) . ?
O18 S3 1.385(5) . ?
O19 S3 1.412(5) . ?
O17' S3 1.404(8) . ?
O18' S3 1.416(8) . ?
O19' S3 1.453(8) . ?
O20 S4 1.449(4) . ?
O21 S4 1.448(4) . ?
O22 S4 1.445(4) . ?
O23 S5 1.496(5) . ?
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 O20 0.95 2.47 3.349(6) 154.2 4_666 yes
C3 H3 O1 0.95 2.26 2.807(6) 115.7 . yes
C5 H5 O9 0.95 2.45 3.242(6) 140.5 . yes
C14 H14 O2 0.95 2.18 2.804(6) 122.5 . yes
C14 H14 O10 0.95 2.49 3.228(6) 134.9 . yes
C16 H16 O19^a 0.95 2.38 3.162(7) 138.9 . yes
C17 H17 O23 0.95 2.56 3.467(7) 159.6 4_565 yes
C18 H18 O21 0.95 2.64 3.564(7) 165.3 . yes
C18 H18 S4 0.95 3.02 3.923(6) 159.9 . yes
C19 H19 S4 0.95 2.98 3.898(5) 163.8 4_666 yes
C20 H20 O23 0.95 2.58 3.468(7) 155.1 1_655 yes
C21 H21 O6 0.95 2.48 3.281(7) 141.5 1_655 yes
C23 H23 O3 0.95 2.26 2.837(6) 118.6 . yes
C23 H23 O9 0.95 2.49 3.245(6) 136.4 . yes
C32 H32 O10 0.95 2.44 3.216(6) 138.7 . yes
C34 H34 O4 0.95 2.28 2.823(7) 115.4 . yes
C34 H34 O7 0.95 2.54 3.181(7) 124.6 4_565 yes
C36 H36 O22 0.95 2.48 3.352(7) 152.7 . yes
C37 H37 O20 0.95 2.63 3.491(7) 150.5 4_666 yes
C39 H39 O19^a 0.95 2.32 3.194(8) 152.7 4_566 yes
C39 H39 O17'^b 0.95 2.42 3.12(3) 130.3 4_566 yes
C41 H41 O5 0.95 2.16 2.765(6) 120.7 . yes
C41 H41 O9 0.95 2.44 3.243(6) 142.3 . yes
C50 H50 O10 0.95 2.47 3.263(6) 141.2 . yes
C50 H50 O11 0.95 2.55 3.190(6) 124.8 . yes
C52 H52 O6 0.95 2.35 2.858(7) 113.1 . yes
C54 H54 O22 0.95 2.38 3.268(7) 155.1 . yes
C55 H55 O20 0.95 2.41 3.288(7) 153.5 4_666 yes
C57 H57 O4 0.95 2.59 3.117(7) 115.5 4_566 yes
C57 H57 O7 0.95 2.32 2.856(7) 115.2 . yes
C59 H59 O9 0.95 2.47 3.270(6) 141.5 . yes
C59 H59 O14 0.95 2.51 3.175(6) 126.8 . yes
C68 H68 O8 0.95 2.22 2.790(6) 117.9 . yes
C68 H68 O10 0.95 2.47 3.250(6) 139.3 . yes
C70 H70 O1 0.95 2.35 3.159(6) 142.9 1_455 yes
C73 H73 O5 0.95 2.37 2.928(6) 117.5 . yes
C74 H74 O8 0.95 2.21 2.943(6) 132.8 . yes
C75 H75 O2 0.95 2.34 3.004(6) 126.7 . yes
C76 H76 O3 0.95 2.16 3.008(6) 147.6 . yes
C85 H85 O2 0.95 2.61 3.465(7) 149.7 . yes
C103 H103 O23 0.95 2.62 3.533(7) 161.0 4_565 yes
C105 H10D O21 0.98 2.55 3.476(10) 158.2 4_566 yes
N2 H2A O15 0.88 1.96 2.818(5) 165.7 . yes
N3 H3A O19^a 0.88 2.15 2.939(7) 149.6 . yes
N3 H3A O19'^b 0.88 2.15 3.005(16) 165.0 . yes
N7 H7 O12 0.88 1.97 2.833(6) 167.5 . yes
N10 H10P O17^a 0.88 2.44 3.265(8) 157.3 4_566 yes
N10 H10P O19^a 0.88 2.60 3.336(8) 142.1 4_566 yes
N10 H10P O17'^b 0.88 1.71 2.568(10) 166.1 4_566 yes
N11 H11 O11 0.88 1.96 2.794(5) 157.6 . yes
N11 H11 S1 0.88 3.02 3.768(4) 144.1 . yes
N14 H14A O14 0.88 1.92 2.760(5) 158.5 . 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 -1.5(9) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C2 C3 C4 N2 -179.1(5) . . . . ?
C3 C4 C5 N1 -0.7(8) . . . . ?
N2 C4 C5 N1 178.6(4) . . . . ?
O1 C6 C7 C12 165.8(5) . . . . ?
N2 C6 C7 C12 -13.7(7) . . . . ?
O1 C6 C7 C8 -12.6(7) . . . . ?
N2 C6 C7 C8 167.9(5) . . . . ?
C12 C7 C8 C9 1.2(8) . . . . ?
C6 C7 C8 C9 179.7(5) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C8 C9 C10 C11 -1.2(9) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C9 C10 C11 C13 -177.2(5) . . . . ?
C8 C7 C12 C11 -2.2(8) . . . . ?
C6 C7 C12 C11 179.5(5) . . . . ?
C10 C11 C12 C7 1.4(8) . . . . ?
C13 C11 C12 C7 179.1(5) . . . . ?
C10 C11 C13 O2 153.1(5) . . . . ?
C12 C11 C13 O2 -24.5(7) . . . . ?
C10 C11 C13 N3 -28.2(8) . . . . ?
C12 C11 C13 N3 154.3(5) . . . . ?
N4 C14 C15 C16 0.7(8) . . . . ?
N4 C14 C15 N3 178.3(4) . . . . ?
C14 C15 C16 C17 -1.1(8) . . . . ?
N3 C15 C16 C17 -178.8(5) . . . . ?
C15 C16 C17 C18 0.4(9) . . . . ?
C16 C17 C18 N4 0.8(9) . . . . ?
N5 C19 C20 C21 2.1(9) . . . . ?
C19 C20 C21 C22 -1.9(8) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?
C20 C21 C22 N6 -176.1(5) . . . . ?
C21 C22 C23 N5 0.4(7) . . . . ?
N6 C22 C23 N5 177.0(4) . . . . ?
O3 C24 C25 C30 -32.6(8) . . . . ?
N6 C24 C25 C30 148.2(5) . . . . ?
O3 C24 C25 C26 144.8(6) . . . . ?
N6 C24 C25 C26 -34.3(8) . . . . ?
C30 C25 C26 C27 0.1(9) . . . . ?
C24 C25 C26 C27 -177.3(6) . . . . ?
C25 C26 C27 C28 -0.9(10) . . . . ?
C26 C27 C28 C29 0.0(10) . . . . ?
C27 C28 C29 C30 1.7(10) . . . . ?
C27 C28 C29 C31 178.1(6) . . . . ?
C26 C25 C30 C29 1.6(9) . . . . ?
C24 C25 C30 C29 179.2(5) . . . . ?
C28 C29 C30 C25 -2.5(9) . . . . ?
C31 C29 C30 C25 -178.6(6) . . . . ?
C30 C29 C31 O4 156.1(6) . . . . ?
C28 C29 C31 O4 -20.2(9) . . . . ?
C30 C29 C31 N7 -22.2(9) . . . . ?
C28 C29 C31 N7 161.5(6) . . . . ?
N8 C32 C33 C34 -1.5(10) . . . . ?
N8 C32 C33 N7 177.6(5) . . . . ?
C32 C33 C34 C35 1.0(12) . . . . ?
N7 C33 C34 C35 -178.1(7) . . . . ?
C33 C34 C35 C36 -0.5(13) . . . . ?
C34 C35 C36 N8 0.4(13) . . . . ?
N9 C37 C38 C39 0.1(10) . . . . ?
C37 C38 C39 C40 -1.1(11) . . . . ?
C38 C39 C40 C41 1.9(10) . . . . ?
C38 C39 C40 N10 -178.3(6) . . . . ?
N10 C40 C41 N9 178.5(5) . . . . ?
C39 C40 C41 N9 -1.7(9) . . . . ?
O5 C42 C43 C48 22.1(8) . . . . ?
N10 C42 C43 C48 -158.2(5) . . . . ?
O5 C42 C43 C44 -151.0(5) . . . . ?
N10 C42 C43 C44 28.7(8) . . . . ?
C48 C43 C44 C45 -0.2(8) . . . . ?
C42 C43 C44 C45 172.7(5) . . . . ?
C43 C44 C45 C46 1.3(8) . . . . ?
C44 C45 C46 C47 -0.5(8) . . . . ?
C45 C46 C47 C48 -1.6(8) . . . . ?
C45 C46 C47 C49 -178.3(5) . . . . ?
C44 C43 C48 C47 -1.9(8) . . . . ?
C42 C43 C48 C47 -175.2(5) . . . . ?
C46 C47 C48 C43 2.7(8) . . . . ?
C49 C47 C48 C43 179.3(5) . . . . ?
C46 C47 C49 O6 3.9(8) . . . . ?
C48 C47 C49 O6 -172.7(5) . . . . ?
C46 C47 C49 N11 -178.7(5) . . . . ?
C48 C47 C49 N11 4.7(8) . . . . ?
N12 C50 C51 C52 0.5(8) . . . . ?
N12 C50 C51 N11 -179.4(4) . . . . ?
C50 C51 C52 C53 -1.2(8) . . . . ?
N11 C51 C52 C53 178.7(5) . . . . ?
C51 C52 C53 C54 0.5(10) . . . . ?
C52 C53 C54 N12 1.1(10) . . . . ?
N13 C55 C56 C57 0.4(13) . . . . ?
C55 C56 C57 C58 0.3(13) . . . . ?
C56 C57 C58 C59 -1.2(10) . . . . ?
C56 C57 C58 N14 -179.7(7) . . . . ?
C57 C58 C59 N13 1.5(8) . . . . ?
N14 C58 C59 N13 -179.9(5) . . . . ?
O7 C60 C61 C66 -165.0(5) . . . . ?
N14 C60 C61 C66 12.9(7) . . . . ?
O7 C60 C61 C62 11.3(7) . . . . ?
N14 C60 C61 C62 -170.9(4) . . . . ?
C66 C61 C62 C63 -1.5(7) . . . . ?
C60 C61 C62 C63 -178.0(5) . . . . ?
C61 C62 C63 C64 1.3(8) . . . . ?
C62 C63 C64 C65 -0.4(8) . . . . ?
C63 C64 C65 C66 -0.1(7) . . . . ?
C63 C64 C65 C67 174.4(5) . . . . ?
C62 C61 C66 C65 1.0(7) . . . . ?
C60 C61 C66 C65 177.2(5) . . . . ?
C64 C65 C66 C61 -0.2(7) . . . . ?
C67 C65 C66 C61 -175.1(4) . . . . ?
C64 C65 C67 O8 -148.3(5) . . . . ?
C66 C65 C67 O8 26.4(7) . . . . ?
C64 C65 C67 N15 29.5(7) . . . . ?
C66 C65 C67 N15 -155.8(4) . . . . ?
N16 C68 C69 C70 -0.8(7) . . . . ?
N16 C68 C69 N15 179.1(4) . . . . ?
C68 C69 C70 C71 1.4(7) . . . . ?
N15 C69 C70 C71 -178.5(5) . . . . ?
C69 C70 C71 C72 -0.2(8) . . . . ?
C70 C71 C72 N16 -1.6(8) . . . . ?
N17 C73 C74 N18 -0.6(7) . . . . ?
N18 C75 C76 N17 0.2(7) . . . . ?
C82 C77 C78 C79 0.0 . . . . ?
S1 C77 C78 C79 178.3(3) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C78 C79 C80 C83 177.7(5) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C83 C80 C81 C82 -177.8(5) . . . . ?
C80 C81 C82 C77 0.0 . . . . ?
C78 C77 C82 C81 0.0 . . . . ?
S1 C77 C82 C81 -178.3(3) . . . . ?
C89 C84 C85 C86 4.7(8) . . . . ?
S2 C84 C85 C86 -179.5(4) . . . . ?
C84 C85 C86 C87 -2.7(9) . . . . ?
C85 C86 C87 C88 -0.6(8) . . . . ?
C85 C86 C87 C90 -179.6(5) . . . . ?
C86 C87 C88 C89 1.8(9) . . . . ?
C90 C87 C88 C89 -179.2(5) . . . . ?
C85 C84 C89 C88 -3.5(8) . . . . ?
S2 C84 C89 C88 -179.4(4) . . . . ?
C87 C88 C89 C84 0.1(9) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
S3 C91 C92 C93 178.6(3) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C92 C93 C94 C97 178.7(5) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C97 C94 C95 C96 -178.7(6) . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
S3 C91 C96 C95 -178.7(3) . . . . ?
C103 C98 C99 C100 -0.2(7) . . . . ?
S4 C98 C99 C100 179.7(4) . . . . ?
C98 C99 C100 C101 1.2(8) . . . . ?
C99 C100 C101 C102 -1.6(8) . . . . ?
C99 C100 C101 C104 178.9(6) . . . . ?
C100 C101 C102 C103 1.0(8) . . . . ?
C104 C101 C102 C103 -179.4(6) . . . . ?
C101 C102 C103 C98 -0.1(8) . . . . ?
C99 C98 C103 C102 -0.3(7) . . . . ?
S4 C98 C103 C102 179.7(4) . . . . ?
O24 C107 C108 O25 63.2(9) . . . . ?
O25 C109 C110 O24 -62.4(9) . . . . ?
C2 C1 N1 C5 0.9(8) . . . . ?
C2 C1 N1 Pd1 179.4(4) . . . . ?
C4 C5 N1 C1 0.1(7) . . . . ?
C4 C5 N1 Pd1 -178.2(4) . . . . ?
O1 C6 N2 C4 -6.2(8) . . . . ?
C7 C6 N2 C4 173.3(4) . . . . ?
C3 C4 N2 C6 22.5(8) . . . . ?
C5 C4 N2 C6 -156.9(5) . . . . ?
O2 C13 N3 C15 2.5(8) . . . . ?
C11 C13 N3 C15 -176.3(5) . . . . ?
C14 C15 N3 C13 6.4(8) . . . . ?
C16 C15 N3 C13 -176.0(5) . . . . ?
C15 C14 N4 C18 0.5(7) . . . . ?
C15 C14 N4 Pd2 -177.8(4) . . . . ?
C17 C18 N4 C14 -1.2(8) . . . . ?
C17 C18 N4 Pd2 177.1(4) . . . . ?
C22 C23 N5 C19 -0.2(7) . . . . ?
C22 C23 N5 Pd1 -176.9(3) . . . . ?
C20 C19 N5 C23 -1.0(7) . . . . ?
C20 C19 N5 Pd1 175.8(4) . . . . ?
O3 C24 N6 C22 0.8(9) . . . . ?
C25 C24 N6 C22 179.9(5) . . . . ?
C21 C22 N6 C24 -162.5(5) . . . . ?
C23 C22 N6 C24 20.9(8) . . . . ?
O4 C31 N7 C33 -4.5(10) . . . . ?
C29 C31 N7 C33 173.7(6) . . . . ?
C32 C33 N7 C31 -158.2(6) . . . . ?
C34 C33 N7 C31 20.9(11) . . . . ?
C35 C36 N8 C32 -0.9(10) . . . . ?
C35 C36 N8 Pd2 176.3(6) . . . . ?
C33 C32 N8 C36 1.4(9) . . . . ?
C33 C32 N8 Pd2 -175.7(4) . . . . ?
C40 C41 N9 C37 0.7(8) . . . . ?
C40 C41 N9 Pd1 -178.6(4) . . . . ?
C38 C37 N9 C41 0.2(8) . . . . ?
C38 C37 N9 Pd1 179.5(5) . . . . ?
O5 C42 N10 C40 5.4(9) . . . . ?
C43 C42 N10 C40 -174.3(5) . . . . ?
C41 C40 N10 C42 -13.0(9) . . . . ?
C39 C40 N10 C42 167.2(6) . . . . ?
O6 C49 N11 C51 4.5(8) . . . . ?
C47 C49 N11 C51 -172.9(5) . . . . ?
C52 C51 N11 C49 -26.0(8) . . . . ?
C50 C51 N11 C49 154.0(5) . . . . ?
C51 C50 N12 C54 1.0(7) . . . . ?
C51 C50 N12 Pd2 179.9(4) . . . . ?
C53 C54 N12 C50 -1.8(8) . . . . ?
C53 C54 N12 Pd2 179.3(5) . . . . ?
C58 C59 N13 C55 -0.8(8) . . . . ?
C58 C59 N13 Pd1 177.2(4) . . . . ?
C56 C55 N13 C59 -0.2(10) . . . . ?
C56 C55 N13 Pd1 -178.2(6) . . . . ?
O7 C60 N14 C58 1.7(9) . . . . ?
C61 C60 N14 C58 -176.2(5) . . . . ?
C57 C58 N14 C60 -21.2(9) . . . . ?
C59 C58 N14 C60 160.3(5) . . . . ?
O8 C67 N15 C69 2.5(8) . . . . ?
C65 C67 N15 C69 -175.2(4) . . . . ?
C68 C69 N15 C67 -19.6(7) . . . . ?
C70 C69 N15 C67 160.3(5) . . . . ?
C71 C72 N16 C68 2.2(8) . . . . ?
C71 C72 N16 Pd2 -176.4(4) . . . . ?
C69 C68 N16 C72 -0.9(7) . . . . ?
C69 C68 N16 Pd2 177.6(4) . . . . ?
C74 C73 N17 O9 179.0(4) . . . . ?
C74 C73 N17 C76 -0.1(7) . . . . ?
C75 C76 N17 O9 -178.8(4) . . . . ?
C75 C76 N17 C73 0.3(7) . . . . ?
C76 C75 N18 O10 179.8(4) . . . . ?
C76 C75 N18 C74 -0.9(7) . . . . ?
C73 C74 N18 O10 -179.6(4) . . . . ?
C73 C74 N18 C75 1.1(7) . . . . ?
C108 C107 O24 C110 -56.3(7) . . . . ?
C109 C110 O24 C107 55.9(7) . . . . ?
C110 C109 O25 C108 63.1(9) . . . . ?
C107 C108 O25 C109 -64.3(9) . . . . ?
C78 C77 S1 O13 147.4(3) . . . . ?
C82 C77 S1 O13 -34.3(3) . . . . ?
C78 C77 S1 O12 25.3(3) . . . . ?
C82 C77 S1 O12 -156.4(3) . . . . ?
C78 C77 S1 O11 -92.3(3) . . . . ?
C82 C77 S1 O11 86.1(3) . . . . ?
C85 C84 S2 O16 141.4(5) . . . . ?
C89 C84 S2 O16 -42.7(5) . . . . ?
C85 C84 S2 O15 19.8(5) . . . . ?
C89 C84 S2 O15 -164.3(4) . . . . ?
C85 C84 S2 O14 -98.1(5) . . . . ?
C89 C84 S2 O14 77.7(4) . . . . ?
C92 C91 S3 O18 126.2(5) . . . . ?
C96 C91 S3 O18 -55.1(5) . . . . ?
C92 C91 S3 O17' -45.5(11) . . . . ?
C96 C91 S3 O17' 133.2(10) . . . . ?
C92 C91 S3 O19 -106.1(4) . . . . ?
C96 C91 S3 O19 72.5(4) . . . . ?
C92 C91 S3 O18' 87.8(9) . . . . ?
C96 C91 S3 O18' -93.6(9) . . . . ?
C92 C91 S3 O19' -159.6(8) . . . . ?
C96 C91 S3 O19' 19.0(8) . . . . ?
C92 C91 S3 O17 6.9(4) . . . . ?
C96 C91 S3 O17 -174.5(4) . . . . ?
C103 C98 S4 O22 -119.3(4) . . . . ?
C99 C98 S4 O22 60.8(5) . . . . ?
C103 C98 S4 O21 0.4(5) . . . . ?
C99 C98 S4 O21 -179.5(4) . . . . ?
C103 C98 S4 O20 120.3(4) . . . . ?
C99 C98 S4 O20 -59.7(5) . . . . ?
