#------------------------------------------------------------------------------
#$Date: 2021-09-18 02:04:01 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708320.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_7708320
loop_
_publ_author_name
'Lee, Haeri'
'Han, Jihun'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Interconversion between Pd3L2 trigonal prism and Pd6L8 cube via anion
 exchange: binding affinity of monoatomic vs. polyatomic anions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT00859E
_journal_year                    2021
_chemical_formula_moiety
'C84 H60 I6 N12 O12 Pd3, C4 H8 O2, 2(C3 H7 N O), 3(C H2 I2)'
_chemical_formula_sum            'C97 H88 I12 N14 O16 Pd3'
_chemical_formula_weight         3547.81
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-14 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.09(3)
_cell_angle_beta                 107.51(3)
_cell_angle_gamma                116.28(3)
_cell_formula_units_Z            2
_cell_length_a                   17.007(3)
_cell_length_b                   18.398(4)
_cell_length_c                   21.837(4)
_cell_measurement_reflns_used    54102
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.518
_cell_volume                     5770(3)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54102
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.518
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_description       block
_exptl_crystal_F_000             3340
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.082
_refine_diff_density_max         3.521
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1504
_refine_ls_number_reflns         27313
_refine_ls_number_restraints     992
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1728P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13823
_reflns_number_total             27313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00859e2.cif
_cod_data_source_block           2065307
_cod_original_cell_volume        5769(3)
_cod_database_code               7708320
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.811
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.75762(6) -0.00282(5) 0.28193(4) 0.0678(2) Uani 1 1 d . . . . .
Pd2 Pd 0.47179(5) 0.12862(5) -0.04702(4) 0.0625(2) Uani 1 1 d . . . . .
Pd3 Pd 0.90555(6) 0.50274(5) 0.40724(4) 0.0701(3) Uani 1 1 d . . . . .
I1 I 0.71695(7) -0.15115(5) 0.23784(6) 0.1074(4) Uani 1 1 d . . . . .
I2 I 0.79316(6) 0.14728(5) 0.31455(4) 0.0846(3) Uani 1 1 d . . . . .
I3 I 0.41156(4) -0.01572(5) -0.11094(4) 0.0733(2) Uani 1 1 d . . . . .
I4 I 0.53419(9) 0.27548(6) 0.01216(7) 0.1357(5) Uani 1 1 d . . . . .
I5 I 0.92628(5) 0.37119(4) 0.41809(3) 0.0723(2) Uani 1 1 d . . . . .
I6 I 0.87640(9) 0.62959(7) 0.38930(6) 0.1183(4) Uani 1 1 d . . . . .
C1A C 0.2951(6) 0.0189(6) 0.3791(4) 0.054(2) Uani 1 1 d . . . . .
H1A H 0.336311 0.019029 0.419729 0.065 Uiso 1 1 calc R U . . .
C2A C 0.2358(6) -0.0520(6) 0.3355(4) 0.054(2) Uani 1 1 d . . . . .
C3A C 0.1748(6) -0.0549(5) 0.2765(4) 0.050(2) Uani 1 1 d . . . . .
H3A H 0.135071 -0.104931 0.247033 0.060 Uiso 1 1 calc R U . . .
C4A C 0.1735(6) 0.0186(6) 0.2613(4) 0.053(2) Uani 1 1 d . . . . .
C5A C 0.2329(6) 0.0919(6) 0.3035(4) 0.054(2) Uani 1 1 d . . . . .
H5A H 0.232016 0.141509 0.292327 0.064 Uiso 1 1 calc R U . . .
C6A C 0.2925(6) 0.0917(6) 0.3614(4) 0.059(2) Uani 1 1 d . . . . .
O7A O 0.2383(4) -0.1251(4) 0.3471(3) 0.0579(15) Uani 1 1 d . . . . .
C8A C 0.2503(7) -0.1422(6) 0.4112(4) 0.060(2) Uani 1 1 d . . . . .
C9A C 0.1806(7) -0.1570(6) 0.4374(5) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.126611 -0.152477 0.413342 0.074 Uiso 1 1 calc R U . . .
C10A C 0.1905(7) -0.1783(6) 0.4984(5) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.143860 -0.187874 0.517212 0.083 Uiso 1 1 calc R U . . .
C11A C 0.2689(7) -0.1858(7) 0.5323(5) 0.064(2) Uani 1 1 d . . . . .
H11A H 0.274662 -0.201784 0.574139 0.076 Uiso 1 1 calc R U . . .
C12A C 0.3375(7) -0.1707(6) 0.5074(4) 0.057(2) Uani 1 1 d . . . . .
H12A H 0.391265 -0.175353 0.531700 0.068 Uiso 1 1 calc R U . . .
C13A C 0.3280(6) -0.1480(5) 0.4443(4) 0.050(2) Uani 1 1 d . . . . .
N14A N 0.3942(5) -0.1350(5) 0.4142(3) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.373539 -0.149629 0.371793 0.073 Uiso 1 1 calc R U . . .
C15A C 0.4854(6) -0.1025(7) 0.4443(4) 0.064(3) Uani 1 1 d . . . . .
O16A O 0.5213(6) -0.0812(8) 0.5018(4) 0.132(5) Uani 1 1 d . . . . .
N17A N 0.6665(6) -0.0452(6) 0.3312(5) 0.077(3) Uani 1 1 d . . . . .
C18A C 0.5769(7) -0.1040(7) 0.3059(5) 0.079(3) Uani 1 1 d . . . . .
H18A H 0.554082 -0.129888 0.262129 0.094 Uiso 1 1 calc R U . . .
C19A C 0.5172(7) -0.1279(7) 0.3419(5) 0.071(3) Uani 1 1 d . . . . .
H19A H 0.455999 -0.172149 0.323784 0.085 Uiso 1 1 calc R U . . .
C20A C 0.5458(6) -0.0885(6) 0.4024(4) 0.060(2) Uani 1 1 d . . . . .
C21A C 0.6380(7) -0.0296(7) 0.4317(5) 0.074(3) Uani 1 1 d . . . . .
H21A H 0.660529 -0.003824 0.475449 0.089 Uiso 1 1 calc R U . . .
C22A C 0.6959(7) -0.0097(7) 0.3943(5) 0.069(3) Uani 1 1 d . . . . .
H22A H 0.759055 0.030477 0.413619 0.083 Uiso 1 1 calc R U . . .
O23A O 0.1165(4) 0.0218(4) 0.2035(3) 0.0552(15) Uani 1 1 d . . . . .
C24A C 0.0395(6) -0.0512(5) 0.1683(4) 0.0446(18) Uani 1 1 d . . . . .
C25A C -0.0316(7) -0.0944(6) 0.1931(4) 0.055(2) Uani 1 1 d . . . . .
H25A H -0.027743 -0.073941 0.234444 0.066 Uiso 1 1 calc R U . . .
C26A C -0.1065(7) -0.1654(6) 0.1589(5) 0.062(2) Uani 1 1 d . . . . .
H26A H -0.155144 -0.194665 0.175861 0.075 Uiso 1 1 calc R U . . .
C27A C -0.1110(6) -0.1954(6) 0.0974(5) 0.061(2) Uani 1 1 d . . . . .
H27A H -0.162956 -0.245089 0.072844 0.074 Uiso 1 1 calc R U . . .
C28A C -0.0403(6) -0.1525(6) 0.0736(4) 0.058(2) Uani 1 1 d . . . . .
H28A H -0.043868 -0.172752 0.032251 0.069 Uiso 1 1 calc R U . . .
C29A C 0.0350(6) -0.0814(5) 0.1082(4) 0.0498(19) Uani 1 1 d . . . . .
N30A N 0.1128(5) -0.0344(5) 0.0875(3) 0.0501(16) Uani 1 1 d . . . . .
H30A H 0.167652 -0.004902 0.117353 0.060 Uiso 1 1 calc R U . . .
C31A C 0.1058(6) -0.0331(6) 0.0239(4) 0.053(2) Uani 1 1 d . . . . .
O32A O 0.0346(4) -0.0613(5) -0.0220(3) 0.0671(18) Uani 1 1 d . . . . .
N33A N 0.3587(6) 0.0877(6) -0.0197(4) 0.068(2) Uani 1 1 d . . . . .
C34A C 0.2834(7) 0.0971(7) -0.0515(5) 0.067(3) Uani 1 1 d . . . . .
H34A H 0.286592 0.130535 -0.084723 0.080 Uiso 1 1 calc R U . . .
C35A C 0.2043(7) 0.0612(7) -0.0379(5) 0.066(3) Uani 1 1 d . . . . .
H35A H 0.152268 0.068189 -0.062299 0.079 Uiso 1 1 calc R U . . .
C36A C 0.1972(6) 0.0134(6) 0.0118(4) 0.051(2) Uani 1 1 d . . . . .
C37A C 0.2759(7) 0.0058(7) 0.0476(5) 0.071(3) Uani 1 1 d . . . . .
H37A H 0.276016 -0.024082 0.083044 0.085 Uiso 1 1 calc R U . . .
C38A C 0.3524(7) 0.0437(9) 0.0289(5) 0.083(4) Uani 1 1 d . . . . .
H38A H 0.405991 0.038346 0.052597 0.100 Uiso 1 1 calc R U . . .
O39A O 0.3558(5) 0.1650(4) 0.4019(3) 0.0651(18) Uani 1 1 d . . . . .
C40A C 0.3381(7) 0.1815(7) 0.4564(5) 0.064(3) Uani 1 1 d . . . . .
C41A C 0.2584(7) 0.1364(7) 0.4685(5) 0.075(3) Uani 1 1 d . . . . .
H41A H 0.209670 0.088139 0.439781 0.090 Uiso 1 1 calc R U . . .
C42A C 0.2501(8) 0.1637(11) 0.5257(6) 0.122(6) Uani 1 1 d . . . . .
H42A H 0.192583 0.136682 0.533578 0.147 Uiso 1 1 calc R U . . .
C43A C 0.3237(9) 0.2283(10) 0.5698(6) 0.115(6) Uani 1 1 d . . . . .
H43A H 0.319921 0.241297 0.610609 0.138 Uiso 1 1 calc R U . . .
C44A C 0.4017(7) 0.2738(8) 0.5560(6) 0.091(4) Uani 1 1 d . . . . .
H44A H 0.450049 0.321145 0.585878 0.109 Uiso 1 1 calc R U . . .
C45A C 0.4131(6) 0.2540(7) 0.5007(5) 0.066(3) Uani 1 1 d . . . . .
N46A N 0.4923(5) 0.2957(5) 0.4802(4) 0.062(2) Uani 1 1 d . . . . .
H46A H 0.484243 0.289981 0.438377 0.074 Uiso 1 1 calc R U . . .
C47A C 0.5805(6) 0.3444(7) 0.5231(5) 0.066(3) Uani 1 1 d . . . . .
O48A O 0.6010(5) 0.3560(7) 0.5806(3) 0.114(4) Uani 1 1 d . . . . .
N49A N 0.7975(6) 0.4523(5) 0.4420(4) 0.068(2) Uani 1 1 d . . . . .
C50A C 0.7195(8) 0.3856(7) 0.4084(6) 0.078(3) Uani 1 1 d . . . . .
H50A H 0.713898 0.363430 0.367058 0.094 Uiso 1 1 calc R U . . .
C51A C 0.6478(7) 0.3482(6) 0.4315(5) 0.062(2) Uani 1 1 d . . . . .
H51A H 0.594282 0.299102 0.407604 0.074 Uiso 1 1 calc R U . . .
C52A C 0.6534(6) 0.3831(6) 0.4917(4) 0.061(2) Uani 1 1 d . . . . .
C53A C 0.7319(7) 0.4518(7) 0.5239(5) 0.079(3) Uani 1 1 d . . . . .
H53A H 0.737393 0.476596 0.564183 0.094 Uiso 1 1 calc R U . . .
C54A C 0.8046(7) 0.4871(7) 0.4998(5) 0.077(3) Uani 1 1 d . . . . .
H54A H 0.859431 0.535465 0.523545 0.093 Uiso 1 1 calc R U . . .
C1B C 1.1635(6) 0.4290(6) 0.0961(4) 0.051(2) Uani 1 1 d . . . . .
H1B H 1.196509 0.425379 0.138647 0.061 Uiso 1 1 calc R U . . .
C2B C 1.1188(6) 0.3645(6) 0.0487(5) 0.055(2) Uani 1 1 d . . . . .
C3B C 1.0705(6) 0.3676(6) -0.0167(4) 0.054(2) Uani 1 1 d . . . . .
H3B H 1.040332 0.321520 -0.050169 0.065 Uiso 1 1 calc R U . . .
C4B C 1.0705(5) 0.4412(5) -0.0283(4) 0.0466(19) Uani 1 1 d . . . . .
C5B C 1.1152(6) 0.5087(6) 0.0195(4) 0.051(2) Uani 1 1 d . . . . .
H5B H 1.114671 0.558858 0.009858 0.062 Uiso 1 1 calc R U . . .
C6B C 1.1607(6) 0.5027(6) 0.0814(4) 0.052(2) Uani 1 1 d . . . . .
O7B O 1.1086(4) 0.2876(4) 0.0615(3) 0.0638(17) Uani 1 1 d . . . . .
C8B C 1.1864(6) 0.2774(5) 0.0790(4) 0.0493(19) Uani 1 1 d . . . . .
C9B C 1.2630(6) 0.3226(6) 0.0591(5) 0.059(2) Uani 1 1 d . . . . .
H9B H 1.265826 0.366409 0.035393 0.070 Uiso 1 1 calc R U . . .
C10B C 1.3340(7) 0.3015(7) 0.0751(5) 0.069(3) Uani 1 1 d . . . . .
H10B H 1.387103 0.331929 0.062674 0.083 Uiso 1 1 calc R U . . .
C11B C 1.3301(7) 0.2377(7) 0.1086(7) 0.078(3) Uani 1 1 d . . . . .
H11B H 1.377681 0.221642 0.115988 0.094 Uiso 1 1 calc R U . . .
C12B C 1.2563(7) 0.1964(6) 0.1318(6) 0.066(3) Uani 1 1 d . . . . .
H12B H 1.257338 0.156926 0.159611 0.080 Uiso 1 1 calc R U . . .
C13B C 1.1810(6) 0.2134(5) 0.1138(4) 0.052(2) Uani 1 1 d . . . . .
N14B N 1.1031(5) 0.1693(4) 0.1345(3) 0.0512(17) Uani 1 1 d . . . . .
H14B H 1.050725 0.131613 0.106352 0.061 Uiso 1 1 calc R U . . .
C15B C 1.1077(7) 0.1838(6) 0.1960(5) 0.060(2) Uani 1 1 d . . . . .
O16B O 1.1787(5) 0.2332(5) 0.2391(4) 0.0710(18) Uani 1 1 d . . . . .
N17B N 0.8633(5) 0.0462(5) 0.2464(4) 0.062(2) Uani 1 1 d . . . . .
C18B C 0.8541(7) 0.0623(7) 0.1861(5) 0.073(3) Uani 1 1 d . . . . .
H18B H 0.793477 0.044592 0.155533 0.088 Uiso 1 1 calc R U . . .
C19B C 0.9313(7) 0.1046(7) 0.1665(5) 0.065(3) Uani 1 1 d . . . . .
H19B H 0.922537 0.114067 0.122759 0.078 Uiso 1 1 calc R U . . .
C20B C 1.0192(6) 0.1324(6) 0.2097(4) 0.054(2) Uani 1 1 d . . . . .
C21B C 1.0246(8) 0.1100(8) 0.2718(5) 0.074(3) Uani 1 1 d . . . . .
H21B H 1.083727 0.124935 0.303542 0.089 Uiso 1 1 calc R U . . .
C22B C 0.9460(8) 0.0671(8) 0.2865(6) 0.078(3) Uani 1 1 d . . . . .
H22B H 0.952030 0.051745 0.328562 0.094 Uiso 1 1 calc R U . . .
O23B O 1.0251(5) 0.4510(4) -0.0901(3) 0.0574(15) Uani 1 1 d . . . . .
C24B C 1.0190(7) 0.4027(6) -0.1423(4) 0.057(2) Uani 1 1 d . . . . .
C25B C 1.0928(7) 0.4284(7) -0.1648(5) 0.067(3) Uani 1 1 d . . . . .
H25B H 1.147719 0.478312 -0.144591 0.081 Uiso 1 1 calc R U . . .
C26B C 1.0868(8) 0.3811(8) -0.2173(5) 0.075(3) Uani 1 1 d . . . . .
H26B H 1.137970 0.397785 -0.232689 0.090 Uiso 1 1 calc R U . . .
C27B C 1.0058(8) 0.3096(7) -0.2469(5) 0.069(3) Uani 1 1 d . . . . .
H27B H 1.002350 0.277487 -0.282594 0.082 Uiso 1 1 calc R U . . .
C28B C 0.9302(7) 0.2833(6) -0.2267(4) 0.060(2) Uani 1 1 d . . . . .
H28B H 0.874119 0.234977 -0.248841 0.072 Uiso 1 1 calc R U . . .
C29B C 0.9384(6) 0.3306(6) -0.1718(4) 0.054(2) Uani 1 1 d . . . . .
N30B N 0.8631(5) 0.3069(5) -0.1475(3) 0.0512(17) Uani 1 1 d . . . . .
H30B H 0.844296 0.343050 -0.141720 0.061 Uiso 1 1 calc R U . . .
C31B C 0.8201(7) 0.2320(6) -0.1331(6) 0.068(3) Uani 1 1 d . . . . .
O32B O 0.8472(6) 0.1791(5) -0.1348(5) 0.099(3) Uani 1 1 d . . . . .
N33B N 0.5864(6) 0.1684(5) -0.0727(4) 0.064(2) Uani 1 1 d . . . . .
C34B C 0.5854(8) 0.1923(7) -0.1301(6) 0.074(3) Uani 1 1 d . . . . .
H34B H 0.531097 0.193414 -0.158008 0.088 Uiso 1 1 calc R U . . .
C35B C 0.6618(7) 0.2157(6) -0.1499(5) 0.067(3) Uani 1 1 d . . . . .
H35B H 0.661023 0.233863 -0.190716 0.080 Uiso 1 1 calc R U . . .
C36B C 0.7387(7) 0.2121(6) -0.1097(5) 0.060(2) Uani 1 1 d . . . . .
C37B C 0.7413(7) 0.1887(7) -0.0517(6) 0.073(3) Uani 1 1 d . . . . .
H37B H 0.794806 0.186647 -0.023363 0.088 Uiso 1 1 calc R U . . .
C38B C 0.6603(8) 0.1667(7) -0.0339(5) 0.073(3) Uani 1 1 d . . . . .
H38B H 0.660461 0.150452 0.007391 0.087 Uiso 1 1 calc R U . . .
O39B O 1.2016(4) 0.5690(4) 0.1294(3) 0.0562(15) Uani 1 1 d . . . . .
C40B C 1.2930(7) 0.5954(6) 0.1679(4) 0.056(2) Uani 1 1 d . . . . .
C41B C 1.3619(7) 0.6091(7) 0.1411(5) 0.071(3) Uani 1 1 d . . . . .
H41B H 1.345510 0.594626 0.095580 0.085 Uiso 1 1 calc R U . . .
C42B C 1.4539(7) 0.6438(7) 0.1804(5) 0.073(3) Uani 1 1 d . . . . .
H42B H 1.500600 0.652889 0.161773 0.088 Uiso 1 1 calc R U . . .
C43B C 1.4786(7) 0.6652(7) 0.2454(5) 0.076(3) Uani 1 1 d . . . . .
H43B H 1.542433 0.689566 0.271703 0.091 Uiso 1 1 calc R U . . .
C44B C 1.4089(7) 0.6511(6) 0.2748(5) 0.064(3) Uani 1 1 d . . . . .
H44B H 1.425969 0.667119 0.320189 0.077 Uiso 1 1 calc R U . . .
C45B C 1.3164(6) 0.6138(6) 0.2353(4) 0.057(2) Uani 1 1 d . . . . .
N46B N 1.2451(5) 0.5935(5) 0.2615(3) 0.0526(17) Uani 1 1 d . . . . .
H46B H 1.202076 0.541965 0.254189 0.063 Uiso 1 1 calc R U . . .
C47B C 1.2395(6) 0.6490(6) 0.2972(4) 0.055(2) Uani 1 1 d . . . . .
O48B O 1.2864(4) 0.7226(4) 0.3036(3) 0.0571(15) Uani 1 1 d . . . . .
N49B N 1.0103(6) 0.5505(5) 0.3696(4) 0.069(2) Uani 1 1 d . . . . .
C50B C 1.0044(7) 0.5148(6) 0.3153(4) 0.059(2) Uani 1 1 d . . . . .
H50B H 0.948356 0.466959 0.292493 0.071 Uiso 1 1 calc R U . . .
C51B C 1.0760(7) 0.5435(6) 0.2896(5) 0.061(2) Uani 1 1 d . . . . .
H51B H 1.068970 0.515994 0.250005 0.073 Uiso 1 1 calc R U . . .
C52B C 1.1580(7) 0.6130(6) 0.3227(4) 0.057(2) Uani 1 1 d . . . . .
C53B C 1.1665(7) 0.6515(6) 0.3806(5) 0.063(2) Uani 1 1 d . . . . .
H53B H 1.221614 0.700221 0.403407 0.076 Uiso 1 1 calc R U . . .
C54B C 1.0932(7) 0.6178(6) 0.4050(5) 0.068(3) Uani 1 1 d . . . . .
H54B H 1.100092 0.641120 0.446337 0.081 Uiso 1 1 calc R U . . .
O21S O 0.3066(5) 0.0565(5) 0.1817(4) 0.081(2) Uani 1 1 d D U . . .
N22S N 0.4183(6) 0.0523(6) 0.2657(5) 0.090(3) Uani 1 1 d D U . . .
C23S C 0.3724(7) 0.0833(7) 0.2316(5) 0.077(3) Uani 1 1 d D U . . .
H23S H 0.393071 0.138983 0.247705 0.092 Uiso 1 1 calc R U . . .
C24S C 0.4958(9) 0.0834(10) 0.3268(6) 0.126(6) Uani 1 1 d D U . . .
H24D H 0.541186 0.065099 0.324765 0.189 Uiso 1 1 calc R U . . .
H24E H 0.472807 0.062429 0.362521 0.189 Uiso 1 1 calc R U . . .
H24F H 0.525748 0.143505 0.334344 0.189 Uiso 1 1 calc R U . . .
C25S C 0.3905(10) -0.0319(7) 0.2398(6) 0.111(5) Uani 1 1 d D U . . .
H25D H 0.358520 -0.069533 0.266107 0.166 Uiso 1 1 calc R U . . .
H25E H 0.445968 -0.037084 0.241302 0.166 Uiso 1 1 calc R U . . .
H25F H 0.348522 -0.045576 0.194739 0.166 Uiso 1 1 calc R U . . .
O26S O 1.210(2) 0.419(2) 0.2547(16) 0.176(13) Uani 0.406(14) 1 d D U P A 1
N27S N 1.1198(17) 0.3816(14) 0.3200(13) 0.105(6) Uani 0.406(14) 1 d D U P A 1
C28S C 1.146(2) 0.4166(17) 0.2708(14) 0.130(9) Uani 0.406(14) 1 d D U P A 1
H28S H 1.111271 0.442038 0.246157 0.156 Uiso 0.406(14) 1 calc R U P A 1
C29S C 1.151(3) 0.338(3) 0.369(2) 0.135(11) Uani 0.406(14) 1 d D U P A 1
H29D H 1.112710 0.321690 0.396660 0.203 Uiso 0.406(14) 1 calc R U P A 1
H29E H 1.146469 0.288212 0.347176 0.203 Uiso 0.406(14) 1 calc R U P A 1
H29F H 1.216505 0.373107 0.395443 0.203 Uiso 0.406(14) 1 calc R U P A 1
C30S C 1.041(3) 0.383(3) 0.333(2) 0.24(2) Uani 0.406(14) 1 d D U P A 1
H30D H 1.030952 0.354860 0.370374 0.353 Uiso 0.406(14) 1 calc R U P A 1
H30E H 1.053450 0.439796 0.342859 0.353 Uiso 0.406(14) 1 calc R U P A 1
H30F H 0.984395 0.354590 0.294794 0.353 Uiso 0.406(14) 1 calc R U P A 1
O36S O 0.6488(7) 0.5660(6) 0.3937(5) 0.036(2) Uani 0.444(9) 1 d D U P B 1
N37S N 0.4889(8) 0.4989(8) 0.3377(7) 0.061(2) Uani 0.444(9) 1 d D U P B 1
C38S C 0.5718(8) 0.5224(9) 0.3614(6) 0.058(2) Uani 0.444(9) 1 d D U P B 1
H38S H 0.578271 0.480018 0.342057 0.070 Uiso 0.444(9) 1 calc R U P B 1
C39S C 0.4201(12) 0.5245(12) 0.3412(10) 0.063(2) Uani 0.444(9) 1 d D U P B 1
H39J H 0.358291 0.484695 0.312140 0.095 Uiso 0.444(9) 1 calc R U P B 1
H39K H 0.419774 0.527397 0.385918 0.095 Uiso 0.444(9) 1 calc R U P B 1
H39L H 0.436246 0.578716 0.327850 0.095 Uiso 0.444(9) 1 calc R U P B 1
C40S C 0.4413(14) 0.4191(10) 0.2953(11) 0.063(3) Uani 0.444(9) 1 d D U P B 1
H40J H 0.374489 0.402206 0.277076 0.094 Uiso 0.444(9) 1 calc R U P B 1
H40K H 0.466684 0.423960 0.259816 0.094 Uiso 0.444(9) 1 calc R U P B 1
H40L H 0.450972 0.378052 0.320559 0.094 Uiso 0.444(9) 1 calc R U P B 1
O26T O 1.1762(10) 0.4312(9) 0.2772(9) 0.090(5) Uani 0.594(14) 1 d D U P A 2
N27T N 1.1739(12) 0.3503(10) 0.3572(8) 0.106(6) Uani 0.594(14) 1 d D U P A 2
C28T C 1.2000(15) 0.3959(10) 0.3195(8) 0.149(7) Uani 0.594(14) 1 d D U P A 2
H28T H 1.262697 0.408521 0.325742 0.178 Uiso 0.594(14) 1 calc R U P A 2
C29T C 1.0932(14) 0.3048(17) 0.3777(13) 0.146(10) Uani 0.594(14) 1 d D U P A 2
H29G H 1.108971 0.274975 0.412598 0.219 Uiso 0.594(14) 1 calc R U P A 2
H29H H 1.075591 0.343215 0.393660 0.219 Uiso 0.594(14) 1 calc R U P A 2
H29I H 1.040995 0.265647 0.340723 0.219 Uiso 0.594(14) 1 calc R U P A 2
C30T C 1.2472(15) 0.3319(18) 0.3978(13) 0.150(10) Uani 0.594(14) 1 d D U P A 2
H30G H 1.223359 0.295008 0.427485 0.225 Uiso 0.594(14) 1 calc R U P A 2
H30H H 1.265819 0.305445 0.369945 0.225 Uiso 0.594(14) 1 calc R U P A 2
H30I H 1.301103 0.383034 0.423072 0.225 Uiso 0.594(14) 1 calc R U P A 2
O36T O 0.4597(9) 0.3114(9) 0.3395(7) 0.090(5) Uani 0.556(9) 1 d D U P B 2
N37T N 0.4287(11) 0.3975(10) 0.2808(7) 0.105(6) Uani 0.556(9) 1 d D U P B 2
C38T C 0.4147(10) 0.3289(9) 0.2968(7) 0.062(4) Uani 0.556(9) 1 d D U P B 2
H38T H 0.358561 0.283974 0.269783 0.074 Uiso 0.556(9) 1 calc R U P B 2
C39T C 0.3758(14) 0.4247(12) 0.2300(7) 0.078(6) Uani 0.556(9) 1 d D U P B 2
H39G H 0.410205 0.484442 0.233070 0.117 Uiso 0.556(9) 1 calc R U P B 2
H39H H 0.365999 0.398216 0.187490 0.117 Uiso 0.556(9) 1 calc R U P B 2
H39I H 0.315432 0.409975 0.234954 0.117 Uiso 0.556(9) 1 calc R U P B 2
C40T C 0.5179(13) 0.4691(12) 0.3237(13) 0.108(7) Uani 0.556(9) 1 d D U P B 2
H40G H 0.522932 0.520184 0.307568 0.163 Uiso 0.556(9) 1 calc R U P B 2
H40H H 0.517333 0.472008 0.368346 0.163 Uiso 0.556(9) 1 calc R U P B 2
H40I H 0.571138 0.461661 0.322854 0.163 Uiso 0.556(9) 1 calc R U P B 2
C1S C 0.5724(18) 0.3370(6) 0.1890(17) 0.094(2) Uani 0.203(3) 1 d D U P C 1
H1SA H 0.566287 0.339707 0.142654 0.113 Uiso 0.203(3) 1 calc R U P C 1
H1SB H 0.512831 0.326623 0.194600 0.113 Uiso 0.203(3) 1 calc R U P C 1
I2S I 0.6099(4) 0.2457(3) 0.2215(3) 0.0947(15) Uani 0.203(3) 1 d D U P C 1
I3S I 0.6830(4) 0.4455(3) 0.2486(2) 0.0891(17) Uani 0.203(3) 1 d D U P C 1
C1T C 0.65(2) 0.252(3) 0.193(14) 0.091(2) Uani 0.0296(17) 1 d D U P D 2
H1TA H 0.695939 0.229907 0.199158 0.110 Uiso 0.0296(17) 1 calc R U P D 2
H1TB H 0.610967 0.237247 0.146582 0.110 Uiso 0.0296(17) 1 calc R U P D 2
I2T I 0.720(2) 0.380(2) 0.2223(19) 0.091(3) Uani 0.0296(17) 1 d D U P D 2
I3T I 0.571(2) 0.2080(18) 0.2540(16) 0.095(3) Uani 0.0296(17) 1 d D U P D 2
C1V C 0.537(4) 0.2879(13) 0.204(6) 0.094(2) Uani 0.1105(18) 1 d D U P E 3
H1VA H 0.519260 0.276979 0.242915 0.112 Uiso 0.1105(18) 1 calc R U P E 3
H1VB H 0.481329 0.278784 0.166693 0.112 Uiso 0.1105(18) 1 calc R U P E 3
I2V I 0.6386(8) 0.4103(6) 0.2175(5) 0.103(2) Uani 0.1105(18) 1 d D U P E 3
I3V I 0.5839(5) 0.2052(5) 0.1844(5) 0.0832(16) Uani 0.1105(18) 1 d D U P E 3
C1U C 0.5905(16) 0.3112(15) 0.214(4) 0.093(2) Uani 0.161(3) 1 d D U P F 4
H1UA H 0.554323 0.315575 0.241048 0.111 Uiso 0.161(3) 1 calc R U P F 4
H1UB H 0.552452 0.298893 0.167836 0.111 Uiso 0.161(3) 1 calc R U P F 4
I2U I 0.7176(5) 0.4173(6) 0.2346(3) 0.096(2) Uani 0.161(3) 1 d D U P F 4
I3U I 0.6353(5) 0.2237(4) 0.2408(4) 0.0860(16) Uani 0.161(3) 1 d D U P F 4
O11S O 0.8480(12) 0.2351(10) 0.1014(9) 0.074(3) Uani 0.624(12) 1 d D U P G 1
C12S C 0.8094(17) 0.2427(12) 0.1479(11) 0.099(5) Uani 0.624(12) 1 d D U P G 1
H12U H 0.838533 0.228473 0.189352 0.119 Uiso 0.624(12) 1 calc R U P G 1
H12V H 0.741585 0.205049 0.132553 0.119 Uiso 0.624(12) 1 calc R U P G 1
C13S C 0.8270(12) 0.3301(11) 0.1576(13) 0.127(6) Uani 0.624(12) 1 d D U P G 1
H13U H 0.800180 0.344699 0.115595 0.152 Uiso 0.624(12) 1 calc R U P G 1
H13V H 0.796886 0.336729 0.188048 0.152 Uiso 0.624(12) 1 calc R U P G 1
O14S O 0.9238(11) 0.3821(10) 0.1830(8) 0.095(4) Uani 0.624(12) 1 d D U P G 1
C15S C 0.9735(14) 0.3681(14) 0.1472(10) 0.092(5) Uani 0.624(12) 1 d D U P G 1
H15U H 1.010802 0.342511 0.172304 0.110 Uiso 0.624(12) 1 calc R U P G 1
H15V H 1.016136 0.420436 0.137081 0.110 Uiso 0.624(12) 1 calc R U P G 1
C16S C 0.9028(12) 0.3117(10) 0.0858(8) 0.079(4) Uani 0.624(12) 1 d D U P G 1
H16U H 0.862510 0.335745 0.062680 0.095 Uiso 0.624(12) 1 calc R U P G 1
H16V H 0.934442 0.304130 0.056834 0.095 Uiso 0.624(12) 1 calc R U P G 1
O11T O 0.9482(17) 0.2925(15) 0.1301(12) 0.102(5) Uani 0.376(12) 1 d D U P G 2
C12T C 0.966(3) 0.3736(17) 0.1415(18) 0.092(6) Uani 0.376(12) 1 d D U P G 2
H12Y H 0.926672 0.386909 0.104165 0.110 Uiso 0.376(12) 1 calc R U P G 2
H12X H 1.031951 0.412208 0.149690 0.110 Uiso 0.376(12) 1 calc R U P G 2
C13T C 0.939(3) 0.3769(16) 0.2011(18) 0.088(6) Uani 0.376(12) 1 d D U P G 2
H13X H 0.995872 0.399495 0.240309 0.106 Uiso 0.376(12) 1 calc R U P G 2
H13Y H 0.909842 0.413244 0.197941 0.106 Uiso 0.376(12) 1 calc R U P G 2
O14T O 0.8770(16) 0.2973(13) 0.2061(10) 0.094(5) Uani 0.376(12) 1 d D U P G 2
C15T C 0.805(2) 0.260(3) 0.1460(15) 0.102(7) Uani 0.376(12) 1 d D U P G 2
H15X H 0.782941 0.299193 0.126284 0.122 Uiso 0.376(12) 1 calc R U P G 2
H15Y H 0.751378 0.211313 0.151003 0.122 Uiso 0.376(12) 1 calc R U P G 2
C16T C 0.850(2) 0.236(3) 0.106(2) 0.085(7) Uani 0.376(12) 1 d D U P G 2
H16X H 0.839831 0.179378 0.109403 0.102 Uiso 0.376(12) 1 calc R U P G 2
H16Y H 0.823273 0.239447 0.059544 0.102 Uiso 0.376(12) 1 calc R U P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3183 0.8137 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.6366 1.4692 '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
N17B Pd1 N17A 171.3(4) . . ?
N17B Pd1 I2 86.3(2) . . ?
N17A Pd1 I2 90.9(3) . . ?
N17B Pd1 I1 91.6(2) . . ?
N17A Pd1 I1 91.8(3) . . ?
I2 Pd1 I1 174.56(5) . . ?
N33A Pd2 N33B 178.6(3) . . ?
N33A Pd2 I4 91.0(3) . . ?
N33B Pd2 I4 89.3(2) . . ?
N33A Pd2 I3 91.0(3) . . ?
N33B Pd2 I3 88.8(2) . . ?
I4 Pd2 I3 177.30(4) . . ?
N49B Pd3 N49A 178.0(3) . . ?
N49B Pd3 I5 89.6(3) . . ?
N49A Pd3 I5 89.9(3) . . ?
N49B Pd3 I6 90.7(3) . . ?
N49A Pd3 I6 89.6(3) . . ?
I5 Pd3 I6 176.34(5) . . ?
C2A C1A C6A 117.4(9) . . ?
C2A C1A H1A 121.3 . . ?
C6A C1A H1A 121.3 . . ?
C1A C2A C3A 123.1(9) . . ?
C1A C2A O7A 121.1(9) . . ?
C3A C2A O7A 115.7(8) . . ?
C2A C3A C4A 117.5(8) . . ?
C2A C3A H3A 121.2 . . ?
C4A C3A H3A 121.2 . . ?
O23A C4A C5A 116.9(8) . . ?
O23A C4A C3A 121.6(8) . . ?
C5A C4A C3A 121.4(8) . . ?
C6A C5A C4A 118.9(9) . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A H5A 120.6 . . ?
C5A C6A O39A 119.3(9) . . ?
C5A C6A C1A 121.6(9) . . ?
O39A C6A C1A 118.9(9) . . ?
C2A O7A C8A 116.9(7) . . ?
C13A C8A C9A 121.7(8) . . ?
C13A C8A O7A 118.5(8) . . ?
C9A C8A O7A 119.7(9) . . ?
C10A C9A C8A 119.2(9) . . ?
C10A C9A H9A 120.4 . . ?
C8A C9A H9A 120.4 . . ?
C9A C10A C11A 119.6(8) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
C12A C11A C10A 121.5(9) . . ?
C12A C11A H11A 119.2 . . ?
C10A C11A H11A 119.2 . . ?
C11A C12A C13A 119.2(9) . . ?
C11A C12A H12A 120.4 . . ?
C13A C12A H12A 120.4 . . ?
C8A C13A N14A 118.9(7) . . ?
C8A C13A C12A 118.7(8) . . ?
N14A C13A C12A 122.4(8) . . ?
C15A N14A C13A 125.5(7) . . ?
C15A N14A H14A 117.2 . . ?
C13A N14A H14A 117.2 . . ?
O16A C15A N14A 123.1(8) . . ?
O16A C15A C20A 119.5(9) . . ?
N14A C15A C20A 117.4(8) . . ?
C18A N17A C22A 116.6(8) . . ?
C18A N17A Pd1 125.2(7) . . ?
C22A N17A Pd1 118.1(7) . . ?
N17A C18A C19A 122.1(10) . . ?
N17A C18A H18A 118.9 . . ?
C19A C18A H18A 118.9 . . ?
C20A C19A C18A 120.1(10) . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.1(8) . . ?
C19A C20A C15A 125.5(9) . . ?
C21A C20A C15A 114.4(8) . . ?
C20A C21A C22A 117.4(9) . . ?
C20A C21A H21A 121.3 . . ?
C22A C21A H21A 121.3 . . ?
N17A C22A C21A 123.4(10) . . ?
N17A C22A H22A 118.3 . . ?
C21A C22A H22A 118.3 . . ?
C4A O23A C24A 118.1(7) . . ?
C25A C24A C29A 120.0(8) . . ?
C25A C24A O23A 120.7(7) . . ?
C29A C24A O23A 119.2(7) . . ?
C26A C25A C24A 120.7(8) . . ?
C26A C25A H25A 119.6 . . ?
C24A C25A H25A 119.6 . . ?
C25A C26A C27A 119.0(8) . . ?
C25A C26A H26A 120.5 . . ?
C27A C26A H26A 120.5 . . ?
C28A C27A C26A 119.9(9) . . ?
C28A C27A H27A 120.1 . . ?
C26A C27A H27A 120.1 . . ?
C29A C28A C27A 121.0(9) . . ?
C29A C28A H28A 119.5 . . ?
C27A C28A H28A 119.5 . . ?
C28A C29A C24A 119.4(8) . . ?
C28A C29A N30A 124.3(8) . . ?
C24A C29A N30A 116.2(8) . . ?
C31A N30A C29A 123.1(8) . . ?
C31A N30A H30A 118.5 . . ?
C29A N30A H30A 118.5 . . ?
O32A C31A N30A 126.1(8) . . ?
O32A C31A C36A 118.6(8) . . ?
N30A C31A C36A 115.2(8) . . ?
C38A N33A C34A 116.6(8) . . ?
C38A N33A Pd2 120.5(7) . . ?
C34A N33A Pd2 122.8(6) . . ?
C35A C34A N33A 122.3(9) . . ?
C35A C34A H34A 118.9 . . ?
N33A C34A H34A 118.9 . . ?
C34A C35A C36A 120.9(9) . . ?
C34A C35A H35A 119.5 . . ?
C36A C35A H35A 119.5 . . ?
C35A C36A C37A 117.9(8) . . ?
C35A C36A C31A 121.2(8) . . ?
C37A C36A C31A 120.7(8) . . ?
C38A C37A C36A 116.4(9) . . ?
C38A C37A H37A 121.8 . . ?
C36A C37A H37A 121.8 . . ?
N33A C38A C37A 125.8(10) . . ?
N33A C38A H38A 117.1 . . ?
C37A C38A H38A 117.1 . . ?
C40A O39A C6A 117.2(7) . . ?
C41A C40A O39A 124.6(10) . . ?
C41A C40A C45A 121.5(9) . . ?
O39A C40A C45A 113.9(8) . . ?
C40A C41A C42A 117.4(11) . . ?
C40A C41A H41A 121.3 . . ?
C42A C41A H41A 121.3 . . ?
C43A C42A C41A 120.7(10) . . ?
C43A C42A H42A 119.6 . . ?
C41A C42A H42A 119.6 . . ?
C44A C43A C42A 120.5(11) . . ?
C44A C43A H43A 119.7 . . ?
C42A C43A H43A 119.7 . . ?
C43A C44A C45A 121.8(11) . . ?
C43A C44A H44A 119.1 . . ?
C45A C44A H44A 119.1 . . ?
C44A C45A N46A 127.9(10) . . ?
C44A C45A C40A 117.5(9) . . ?
N46A C45A C40A 114.6(8) . . ?
C47A N46A C45A 122.7(8) . . ?
C47A N46A H46A 118.6 . . ?
C45A N46A H46A 118.6 . . ?
O48A C47A N46A 125.3(9) . . ?
O48A C47A C52A 120.4(9) . . ?
N46A C47A C52A 114.3(8) . . ?
C50A N49A C54A 119.6(8) . . ?
C50A N49A Pd3 120.5(6) . . ?
C54A N49A Pd3 119.9(7) . . ?
N49A C50A C51A 121.9(10) . . ?
N49A C50A H50A 119.0 . . ?
C51A C50A H50A 119.0 . . ?
C50A C51A C52A 119.5(9) . . ?
C50A C51A H51A 120.2 . . ?
C52A C51A H51A 120.2 . . ?
C53A C52A C51A 117.4(8) . . ?
C53A C52A C47A 118.8(9) . . ?
C51A C52A C47A 123.7(9) . . ?
C52A C53A C54A 121.6(10) . . ?
C52A C53A H53A 119.2 . . ?
C54A C53A H53A 119.2 . . ?
N49A C54A C53A 119.8(10) . . ?
N49A C54A H54A 120.1 . . ?
C53A C54A H54A 120.1 . . ?
C2B C1B C6B 118.4(8) . . ?
C2B C1B H1B 120.8 . . ?
C6B C1B H1B 120.8 . . ?
C1B C2B O7B 121.4(8) . . ?
C1B C2B C3B 122.9(8) . . ?
O7B C2B C3B 115.5(9) . . ?
C4B C3B C2B 116.1(9) . . ?
C4B C3B H3B 121.9 . . ?
C2B C3B H3B 121.9 . . ?
C5B C4B C3B 122.5(8) . . ?
C5B C4B O23B 116.4(8) . . ?
C3B C4B O23B 121.1(8) . . ?
C6B C5B C4B 119.1(8) . . ?
C6B C5B H5B 120.4 . . ?
C4B C5B H5B 120.4 . . ?
O39B C6B C5B 118.8(8) . . ?
O39B C6B C1B 120.2(8) . . ?
C5B C6B C1B 120.9(9) . . ?
C8B O7B C2B 117.4(7) . . ?
O7B C8B C13B 114.5(7) . . ?
O7B C8B C9B 123.2(8) . . ?
C13B C8B C9B 122.0(8) . . ?
C10B C9B C8B 117.8(9) . . ?
C10B C9B H9B 121.1 . . ?
C8B C9B H9B 121.1 . . ?
C11B C10B C9B 121.6(9) . . ?
C11B C10B H10B 119.2 . . ?
C9B C10B H10B 119.2 . . ?
C10B C11B C12B 120.1(10) . . ?
C10B C11B H11B 119.9 . . ?
C12B C11B H11B 119.9 . . ?
C13B C12B C11B 119.4(9) . . ?
C13B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
C8B C13B C12B 118.6(8) . . ?
C8B C13B N14B 121.0(8) . . ?
C12B C13B N14B 120.3(8) . . ?
C15B N14B C13B 121.5(8) . . ?
C15B N14B H14B 119.2 . . ?
C13B N14B H14B 119.2 . . ?
O16B C15B N14B 123.7(9) . . ?
O16B C15B C20B 121.5(9) . . ?
N14B C15B C20B 114.8(9) . . ?
C22B N17B C18B 118.5(8) . . ?
C22B N17B Pd1 116.9(7) . . ?
C18B N17B Pd1 124.4(7) . . ?
N17B C18B C19B 121.6(9) . . ?
N17B C18B H18B 119.2 . . ?
C19B C18B H18B 119.2 . . ?
C20B C19B C18B 120.4(9) . . ?
C20B C19B H19B 119.8 . . ?
C18B C19B H19B 119.8 . . ?
C19B C20B C21B 115.4(8) . . ?
C19B C20B C15B 125.5(8) . . ?
C21B C20B C15B 119.1(9) . . ?
C22B C21B C20B 120.4(10) . . ?
C22B C21B H21B 119.8 . . ?
C20B C21B H21B 119.8 . . ?
N17B C22B C21B 123.3(10) . . ?
N17B C22B H22B 118.3 . . ?
C21B C22B H22B 118.3 . . ?
C24B O23B C4B 116.0(7) . . ?
C25B C24B C29B 120.5(9) . . ?
C25B C24B O23B 119.5(9) . . ?
C29B C24B O23B 120.0(8) . . ?
C24B C25B C26B 119.8(10) . . ?
C24B C25B H25B 120.1 . . ?
C26B C25B H25B 120.1 . . ?
C27B C26B C25B 119.2(9) . . ?
C27B C26B H26B 120.4 . . ?
C25B C26B H26B 120.4 . . ?
C28B C27B C26B 122.6(10) . . ?
C28B C27B H27B 118.7 . . ?
C26B C27B H27B 118.7 . . ?
C27B C28B C29B 117.6(9) . . ?
C27B C28B H28B 121.2 . . ?
C29B C28B H28B 121.2 . . ?
C24B C29B C28B 120.3(8) . . ?
C24B C29B N30B 118.7(8) . . ?
C28B C29B N30B 121.0(8) . . ?
C31B N30B C29B 122.6(8) . . ?
C31B N30B H30B 118.7 . . ?
C29B N30B H30B 118.7 . . ?
O32B C31B N30B 122.8(9) . . ?
O32B C31B C36B 118.7(9) . . ?
N30B C31B C36B 118.4(9) . . ?
C38B N33B C34B 120.0(9) . . ?
C38B N33B Pd2 119.5(6) . . ?
C34B N33B Pd2 120.4(8) . . ?
N33B C34B C35B 121.2(11) . . ?
N33B C34B H34B 119.4 . . ?
C35B C34B H34B 119.4 . . ?
C36B C35B C34B 118.7(10) . . ?
C36B C35B H35B 120.7 . . ?
C34B C35B H35B 120.7 . . ?
C37B C36B C35B 121.0(9) . . ?
C37B C36B C31B 120.0(9) . . ?
C35B C36B C31B 118.9(9) . . ?
C36B C37B C38B 117.2(10) . . ?
C36B C37B H37B 121.4 . . ?
C38B C37B H37B 121.4 . . ?
N33B C38B C37B 121.8(10) . . ?
N33B C38B H38B 119.1 . . ?
C37B C38B H38B 119.1 . . ?
C6B O39B C40B 118.4(7) . . ?
O39B C40B C41B 121.5(8) . . ?
O39B C40B C45B 118.1(8) . . ?
C41B C40B C45B 120.2(9) . . ?
C42B C41B C40B 120.0(9) . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C43B C42B C41B 120.9(9) . . ?
C43B C42B H42B 119.6 . . ?
C41B C42B H42B 119.6 . . ?
C42B C43B C44B 120.5(10) . . ?
C42B C43B H43B 119.7 . . ?
C44B C43B H43B 119.7 . . ?
C45B C44B C43B 118.3(9) . . ?
C45B C44B H44B 120.9 . . ?
C43B C44B H44B 120.9 . . ?
C44B C45B N46B 121.1(8) . . ?
C44B C45B C40B 120.0(8) . . ?
N46B C45B C40B 118.9(8) . . ?
C47B N46B C45B 122.8(8) . . ?
C47B N46B H46B 118.6 . . ?
C45B N46B H46B 118.6 . . ?
O48B C47B N46B 124.9(8) . . ?
O48B C47B C52B 120.5(9) . . ?
N46B C47B C52B 114.0(8) . . ?
C50B N49B C54B 119.0(8) . . ?
C50B N49B Pd3 121.5(7) . . ?
C54B N49B Pd3 119.2(6) . . ?
N49B C50B C51B 123.2(9) . . ?
N49B C50B H50B 118.4 . . ?
C51B C50B H50B 118.4 . . ?
C52B C51B C50B 118.8(9) . . ?
C52B C51B H51B 120.6 . . ?
C50B C51B H51B 120.6 . . ?
C51B C52B C53B 119.3(8) . . ?
C51B C52B C47B 121.9(8) . . ?
C53B C52B C47B 118.7(9) . . ?
C52B C53B C54B 119.0(9) . . ?
C52B C53B H53B 120.5 . . ?
C54B C53B H53B 120.5 . . ?
N49B C54B C53B 120.5(8) . . ?
N49B C54B H54B 119.7 . . ?
C53B C54B H54B 119.7 . . ?
C23S N22S C24S 132.8(10) . . ?
C23S N22S C25S 114.5(9) . . ?
C24S N22S C25S 112.7(9) . . ?
O21S C23S N22S 132.4(10) . . ?
O21S C23S H23S 113.8 . . ?
N22S C23S H23S 113.8 . . ?
N22S C24S H24D 109.5 . . ?
N22S C24S H24E 109.5 . . ?
H24D C24S H24E 109.5 . . ?
N22S C24S H24F 109.5 . . ?
H24D C24S H24F 109.5 . . ?
H24E C24S H24F 109.5 . . ?
N22S C25S H25D 109.5 . . ?
N22S C25S H25E 109.5 . . ?
H25D C25S H25E 109.5 . . ?
N22S C25S H25F 109.5 . . ?
H25D C25S H25F 109.5 . . ?
H25E C25S H25F 109.5 . . ?
C28S N27S C29S 135.6(19) . . ?
C28S N27S C30S 119.7(19) . . ?
C29S N27S C30S 104.7(9) . . ?
O26S C28S N27S 125.6(14) . . ?
O26S C28S H28S 117.2 . . ?
N27S C28S H28S 117.2 . . ?
N27S C29S H29D 109.5 . . ?
N27S C29S H29E 109.5 . . ?
H29D C29S H29E 109.5 . . ?
N27S C29S H29F 109.5 . . ?
H29D C29S H29F 109.5 . . ?
H29E C29S H29F 109.5 . . ?
N27S C30S H30D 109.5 . . ?
N27S C30S H30E 109.5 . . ?
H30D C30S H30E 109.5 . . ?
N27S C30S H30F 109.5 . . ?
H30D C30S H30F 109.5 . . ?
H30E C30S H30F 109.5 . . ?
C38S N37S C39S 138.6(13) . . ?
C38S N37S C40S 111.9(13) . . ?
C39S N37S C40S 109.4(11) . . ?
O36S C38S N37S 157.1(18) . . ?
O36S C38S H38S 101.5 . . ?
N37S C38S H38S 101.5 . . ?
N37S C39S H39J 109.5 . . ?
N37S C39S H39K 109.5 . . ?
H39J C39S H39K 109.5 . . ?
N37S C39S H39L 109.5 . . ?
H39J C39S H39L 109.5 . . ?
H39K C39S H39L 109.5 . . ?
N37S C40S H40J 109.5 . . ?
N37S C40S H40K 109.5 . . ?
H40J C40S H40K 109.5 . . ?
N37S C40S H40L 109.5 . . ?
H40J C40S H40L 109.5 . . ?
H40K C40S H40L 109.5 . . ?
C28T N27T C29T 142.5(13) . . ?
C28T N27T C30T 112.0(13) . . ?
C29T N27T C30T 105.5(7) . . ?
O26T C28T N27T 143.6(18) . . ?
O26T C28T H28T 108.2 . . ?
N27T C28T H28T 108.2 . . ?
N27T C29T H29G 109.5 . . ?
N27T C29T H29H 109.5 . . ?
H29G C29T H29H 109.5 . . ?
N27T C29T H29I 109.5 . . ?
H29G C29T H29I 109.5 . . ?
H29H C29T H29I 109.5 . . ?
N27T C30T H30G 109.5 . . ?
N27T C30T H30H 109.5 . . ?
H30G C30T H30H 109.5 . . ?
N27T C30T H30I 109.5 . . ?
H30G C30T H30I 109.5 . . ?
H30H C30T H30I 109.5 . . ?
C38T N37T C39T 133.5(16) . . ?
C38T N37T C40T 115.2(15) . . ?
C39T N37T C40T 111.3(14) . . ?
O36T C38T N37T 130.0(17) . . ?
O36T C38T H38T 115.0 . . ?
N37T C38T H38T 115.0 . . ?
N37T C39T H39G 109.5 . . ?
N37T C39T H39H 109.5 . . ?
H39G C39T H39H 109.5 . . ?
N37T C39T H39I 109.5 . . ?
H39G C39T H39I 109.5 . . ?
H39H C39T H39I 109.5 . . ?
N37T C40T H40G 109.5 . . ?
N37T C40T H40H 109.5 . . ?
H40G C40T H40H 109.5 . . ?
N37T C40T H40I 109.5 . . ?
H40G C40T H40I 109.5 . . ?
H40H C40T H40I 109.5 . . ?
I3S C1S I2S 103.67(7) . . ?
I3S C1S H1SA 111.0 . . ?
I2S C1S H1SA 111.0 . . ?
I3S C1S H1SB 111.0 . . ?
I2S C1S H1SB 111.0 . . ?
H1SA C1S H1SB 109.0 . . ?
I2T C1T I3T 103.5(13) . . ?
I2T C1T H1TA 111.1 . . ?
I3T C1T H1TA 111.1 . . ?
I2T C1T H1TB 111.1 . . ?
I3T C1T H1TB 111.1 . . ?
H1TA C1T H1TB 109.0 . . ?
I3V C1V I2V 112.5(13) . . ?
I3V C1V H1VA 109.1 . . ?
I2V C1V H1VA 109.1 . . ?
I3V C1V H1VB 109.1 . . ?
I2V C1V H1VB 109.1 . . ?
H1VA C1V H1VB 107.8 . . ?
I3U C1U I2U 101.0(10) . . ?
I3U C1U H1UA 111.6 . . ?
I2U C1U H1UA 111.6 . . ?
I3U C1U H1UB 111.6 . . ?
I2U C1U H1UB 111.6 . . ?
H1UA C1U H1UB 109.4 . . ?
C12S O11S C16S 112.6(18) . . ?
O11S C12S C13S 107.7(19) . . ?
O11S C12S H12U 110.2 . . ?
C13S C12S H12U 110.2 . . ?
O11S C12S H12V 110.2 . . ?
C13S C12S H12V 110.2 . . ?
H12U C12S H12V 108.5 . . ?
O14S C13S C12S 109.2(18) . . ?
O14S C13S H13U 109.8 . . ?
C12S C13S H13U 109.8 . . ?
O14S C13S H13V 109.8 . . ?
C12S C13S H13V 109.8 . . ?
H13U C13S H13V 108.3 . . ?
C13S O14S C15S 113.3(18) . . ?
O14S C15S C16S 106.7(16) . . ?
O14S C15S H15U 110.4 . . ?
C16S C15S H15U 110.4 . . ?
O14S C15S H15V 110.4 . . ?
C16S C15S H15V 110.4 . . ?
H15U C15S H15V 108.6 . . ?
O11S C16S C15S 109.1(17) . . ?
O11S C16S H16U 109.9 . . ?
C15S C16S H16U 109.9 . . ?
O11S C16S H16V 109.9 . . ?
C15S C16S H16V 109.9 . . ?
H16U C16S H16V 108.3 . . ?
C12T O11T C16T 112(3) . . ?
O11T C12T C13T 103(2) . . ?
O11T C12T H12Y 111.1 . . ?
C13T C12T H12Y 111.1 . . ?
O11T C12T H12X 111.1 . . ?
C13T C12T H12X 111.1 . . ?
H12Y C12T H12X 109.1 . . ?
O14T C13T C12T 109(2) . . ?
O14T C13T H13X 109.8 . . ?
C12T C13T H13X 109.8 . . ?
O14T C13T H13Y 109.8 . . ?
C12T C13T H13Y 109.8 . . ?
H13X C13T H13Y 108.3 . . ?
C13T O14T C15T 110(2) . . ?
O14T C15T C16T 103(2) . . ?
O14T C15T H15X 111.2 . . ?
C16T C15T H15X 111.2 . . ?
O14T C15T H15Y 111.2 . . ?
C16T C15T H15Y 111.2 . . ?
H15X C15T H15Y 109.1 . . ?
O11T C16T C15T 108(2) . . ?
O11T C16T H16X 110.2 . . ?
C15T C16T H16X 110.2 . . ?
O11T C16T H16Y 110.2 . . ?
C15T C16T H16Y 110.2 . . ?
H16X C16T H16Y 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N17B 2.014(7) . ?
Pd1 N17A 2.024(8) . ?
Pd1 I2 2.5993(13) . ?
Pd1 I1 2.6022(14) . ?
Pd2 N33A 2.007(7) . ?
Pd2 N33B 2.011(7) . ?
Pd2 I4 2.5925(16) . ?
Pd2 I3 2.6017(15) . ?
Pd3 N49B 2.030(7) . ?
Pd3 N49A 2.036(7) . ?
Pd3 I5 2.5970(13) . ?
Pd3 I6 2.5995(15) . ?
C1A C2A 1.372(13) . ?
C1A C6A 1.410(14) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.372(13) . ?
C2A O7A 1.386(11) . ?
C3A C4A 1.402(13) . ?
C3A H3A 0.9500 . ?
C4A O23A 1.361(11) . ?
C4A C5A 1.386(13) . ?
C5A C6A 1.363(13) . ?
C5A H5A 0.9500 . ?
C6A O39A 1.377(11) . ?
O7A C8A 1.408(11) . ?
C8A C13A 1.353(13) . ?
C8A C9A 1.390(12) . ?
C9A C10A 1.371(14) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.382(15) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.353(13) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.424(11) . ?
C12A H12A 0.9500 . ?
C13A N14A 1.402(10) . ?
N14A C15A 1.326(12) . ?
N14A H14A 0.8800 . ?
C15A O16A 1.196(12) . ?
C15A C20A 1.512(11) . ?
N17A C18A 1.353(13) . ?
N17A C22A 1.367(13) . ?
C18A C19A 1.390(14) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.343(14) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.390(14) . ?
C21A C22A 1.392(13) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
O23A C24A 1.395(10) . ?
C24A C25A 1.389(11) . ?
C24A C29A 1.392(11) . ?
C25A C26A 1.356(13) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.417(14) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.370(12) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.362(13) . ?
C28A H28A 0.9500 . ?
C29A N30A 1.432(10) . ?
N30A C31A 1.359(11) . ?
N30A H30A 0.8800 . ?
C31A O32A 1.205(11) . ?
C31A C36A 1.512(11) . ?
N33A C38A 1.337(13) . ?
N33A C34A 1.348(13) . ?
C34A C35A 1.337(13) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.397(13) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.399(13) . ?
C37A C38A 1.366(13) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
O39A C40A 1.376(11) . ?
C40A C41A 1.348(13) . ?
C40A C45A 1.445(14) . ?
C41A C42A 1.414(16) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.365(18) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.344(16) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.354(14) . ?
C44A H44A 0.9500 . ?
C45A N46A 1.433(11) . ?
N46A C47A 1.375(12) . ?
N46A H46A 0.8800 . ?
C47A O48A 1.189(12) . ?
C47A C52A 1.500(12) . ?
N49A C50A 1.332(13) . ?
N49A C54A 1.363(13) . ?
C50A C51A 1.358(13) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.419(13) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.346(14) . ?
C53A C54A 1.382(12) . ?
C53A H53A 0.9500 . ?
C54A H54A 0.9500 . ?
C1B C2B 1.333(13) . ?
C1B C6B 1.413(13) . ?
C1B H1B 0.9500 . ?
C2B O7B 1.387(11) . ?
C2B C3B 1.433(13) . ?
C3B C4B 1.379(13) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.376(13) . ?
C4B O23B 1.395(10) . ?
C5B C6B 1.372(12) . ?
C5B H5B 0.9500 . ?
C6B O39B 1.369(11) . ?
O7B C8B 1.360(11) . ?
C8B C13B 1.384(12) . ?
C8B C9B 1.400(11) . ?
C9B C10B 1.376(14) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.370(15) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.396(14) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.395(13) . ?
C12B H12B 0.9500 . ?
C13B N14B 1.426(10) . ?
N14B C15B 1.340(12) . ?
N14B H14B 0.8800 . ?
C15B O16B 1.229(12) . ?
C15B C20B 1.504(12) . ?
N17B C22B 1.293(14) . ?
N17B C18B 1.328(13) . ?
C18B C19B 1.394(13) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.364(13) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.405(13) . ?
C21B C22B 1.357(14) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
O23B C24B 1.394(11) . ?
C24B C25B 1.374(12) . ?
C24B C29B 1.382(13) . ?
C25B C26B 1.389(15) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.379(16) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.368(14) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.415(13) . ?
C28B H28B 0.9500 . ?
C29B N30B 1.424(10) . ?
N30B C31B 1.334(12) . ?
N30B H30B 0.8800 . ?
C31B O32B 1.253(12) . ?
C31B C36B 1.511(13) . ?
N33B C38B 1.301(14) . ?
N33B C34B 1.327(13) . ?
C34B C35B 1.382(14) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.368(14) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.333(14) . ?
C37B C38B 1.429(13) . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
O39B C40B 1.380(11) . ?
C40B C41B 1.390(12) . ?
C40B C45B 1.402(12) . ?
C41B C42B 1.378(15) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.355(15) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.440(13) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.384(13) . ?
C44B H44B 0.9500 . ?
C45B N46B 1.398(10) . ?
N46B C47B 1.339(12) . ?
N46B H46B 0.8800 . ?
C47B O48B 1.210(11) . ?
C47B C52B 1.524(12) . ?
N49B C50B 1.308(12) . ?
N49B C54B 1.383(13) . ?
C50B C51B 1.386(12) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.383(14) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.384(13) . ?
C53B C54B 1.393(12) . ?
C53B H53B 0.9500 . ?
C54B H54B 0.9500 . ?
O21S C23S 1.207(8) . ?
N22S C23S 1.239(10) . ?
N22S C24S 1.456(9) . ?
N22S C25S 1.460(9) . ?
C23S H23S 0.9500 . ?
C24S H24D 0.9800 . ?
C24S H24E 0.9800 . ?
C24S H24F 0.9800 . ?
C25S H25D 0.9800 . ?
C25S H25E 0.9800 . ?
C25S H25F 0.9800 . ?
O26S C28S 1.231(9) . ?
N27S C28S 1.342(9) . ?
N27S C29S 1.458(9) . ?
N27S C30S 1.469(9) . ?
C28S H28S 0.9500 . ?
C29S H29D 0.9800 . ?
C29S H29E 0.9800 . ?
C29S H29F 0.9800 . ?
C30S H30D 0.9800 . ?
C30S H30E 0.9800 . ?
C30S H30F 0.9800 . ?
O36S C38S 1.170(10) . ?
N37S C38S 1.209(11) . ?
N37S C39S 1.462(11) . ?
N37S C40S 1.470(11) . ?
C38S H38S 0.9500 . ?
C39S H39J 0.9800 . ?
C39S H39K 0.9800 . ?
C39S H39L 0.9800 . ?
C40S H40J 0.9800 . ?
C40S H40K 0.9800 . ?
C40S H40L 0.9800 . ?
O26T C28T 1.204(8) . ?
N27T C28T 1.213(11) . ?
N27T C29T 1.463(8) . ?
N27T C30T 1.470(8) . ?
C28T H28T 0.9500 . ?
C29T H29G 0.9800 . ?
C29T H29H 0.9800 . ?
C29T H29I 0.9800 . ?
C30T H30G 0.9800 . ?
C30T H30H 0.9800 . ?
C30T H30I 0.9800 . ?
O36T C38T 1.161(14) . ?
N37T C38T 1.249(15) . ?
N37T C39T 1.446(15) . ?
N37T C40T 1.511(16) . ?
C38T H38T 0.9500 . ?
C39T H39G 0.9800 . ?
C39T H39H 0.9800 . ?
C39T H39I 0.9800 . ?
C40T H40G 0.9800 . ?
C40T H40H 0.9800 . ?
C40T H40I 0.9800 . ?
C1S I3S 2.1000(16) . ?
C1S I2S 2.1000(12) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1T I2T 2.10(2) . ?
C1T I3T 2.10(2) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1V I3V 2.09(2) . ?
C1V I2V 2.09(2) . ?
C1V H1VA 0.9900 . ?
C1V H1VB 0.9900 . ?
C1U I3U 2.08(2) . ?
C1U I2U 2.09(2) . ?
C1U H1UA 0.9900 . ?
C1U H1UB 0.9900 . ?
O11S C12S 1.402(10) . ?
O11S C16S 1.414(9) . ?
C12S C13S 1.501(9) . ?
C12S H12U 0.9900 . ?
C12S H12V 0.9900 . ?
C13S O14S 1.410(9) . ?
C13S H13U 0.9900 . ?
C13S H13V 0.9900 . ?
O14S C15S 1.410(9) . ?
C15S C16S 1.497(9) . ?
C15S H15U 0.9900 . ?
C15S H15V 0.9900 . ?
C16S H16U 0.9900 . ?
C16S H16V 0.9900 . ?
O11T C12T 1.39(2) . ?
O11T C16T 1.44(2) . ?
C12T C13T 1.506(9) . ?
C12T H12Y 0.9900 . ?
C12T H12X 0.9900 . ?
C13T O14T 1.405(9) . ?
C13T H13X 0.9900 . ?
C13T H13Y 0.9900 . ?
O14T C15T 1.408(9) . ?
C15T C16T 1.505(9) . ?
C15T H15X 0.9900 . ?
C15T H15Y 0.9900 . ?
C16T H16X 0.9900 . ?
C16T H16Y 0.9900 . ?
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
C6A C1A C2A C3A -0.4(12) . . . . ?
C6A C1A C2A O7A 175.6(7) . . . . ?
C1A C2A C3A C4A -0.7(12) . . . . ?
O7A C2A C3A C4A -176.9(7) . . . . ?
C2A C3A C4A O23A 178.8(7) . . . . ?
C2A C3A C4A C5A 1.5(12) . . . . ?
O23A C4A C5A C6A -178.6(7) . . . . ?
C3A C4A C5A C6A -1.1(12) . . . . ?
C4A C5A C6A O39A 176.1(7) . . . . ?
C4A C5A C6A C1A 0.0(12) . . . . ?
C2A C1A C6A C5A 0.8(12) . . . . ?
C2A C1A C6A O39A -175.3(7) . . . . ?
C1A C2A O7A C8A 40.7(11) . . . . ?
C3A C2A O7A C8A -143.1(8) . . . . ?
C2A O7A C8A C13A -116.7(10) . . . . ?
C2A O7A C8A C9A 66.9(12) . . . . ?
C13A C8A C9A C10A -0.1(16) . . . . ?
O7A C8A C9A C10A 176.2(9) . . . . ?
C8A C9A C10A C11A -0.9(16) . . . . ?
C9A C10A C11A C12A 1.5(17) . . . . ?
C10A C11A C12A C13A -1.0(16) . . . . ?
C9A C8A C13A N14A 177.8(9) . . . . ?
O7A C8A C13A N14A 1.4(14) . . . . ?
C9A C8A C13A C12A 0.6(15) . . . . ?
O7A C8A C13A C12A -175.7(8) . . . . ?
C11A C12A C13A C8A -0.1(14) . . . . ?
C11A C12A C13A N14A -177.2(9) . . . . ?
C8A C13A N14A C15A 147.7(11) . . . . ?
C12A C13A N14A C15A -35.2(15) . . . . ?
C13A N14A C15A O16A 0.9(19) . . . . ?
C13A N14A C15A C20A -176.1(9) . . . . ?
C22A N17A C18A C19A -0.2(18) . . . . ?
Pd1 N17A C18A C19A -177.5(9) . . . . ?
N17A C18A C19A C20A 4.5(19) . . . . ?
C18A C19A C20A C21A -6.7(18) . . . . ?
C18A C19A C20A C15A 173.6(11) . . . . ?
O16A C15A C20A C19A 160.4(14) . . . . ?
N14A C15A C20A C19A -22.5(17) . . . . ?
O16A C15A C20A C21A -19.3(17) . . . . ?
N14A C15A C20A C21A 157.8(10) . . . . ?
C19A C20A C21A C22A 4.5(17) . . . . ?
C15A C20A C21A C22A -175.8(10) . . . . ?
C18A N17A C22A C21A -2.0(17) . . . . ?
Pd1 N17A C22A C21A 175.5(9) . . . . ?
C20A C21A C22A N17A 0.0(18) . . . . ?
C5A C4A O23A C24A -162.4(7) . . . . ?
C3A C4A O23A C24A 20.1(11) . . . . ?
C4A O23A C24A C25A 64.1(11) . . . . ?
C4A O23A C24A C29A -114.8(9) . . . . ?
C29A C24A C25A C26A -1.0(14) . . . . ?
O23A C24A C25A C26A -180.0(8) . . . . ?
C24A C25A C26A C27A 0.4(14) . . . . ?
C25A C26A C27A C28A 0.0(15) . . . . ?
C26A C27A C28A C29A 0.4(15) . . . . ?
C27A C28A C29A C24A -1.0(14) . . . . ?
C27A C28A C29A N30A 178.2(9) . . . . ?
C25A C24A C29A C28A 1.3(13) . . . . ?
O23A C24A C29A C28A -179.7(8) . . . . ?
C25A C24A C29A N30A -177.9(8) . . . . ?
O23A C24A C29A N30A 1.0(11) . . . . ?
C28A C29A N30A C31A 28.8(13) . . . . ?
C24A C29A N30A C31A -151.9(8) . . . . ?
C29A N30A C31A O32A 10.2(15) . . . . ?
C29A N30A C31A C36A -174.2(8) . . . . ?
C38A N33A C34A C35A -3.4(17) . . . . ?
Pd2 N33A C34A C35A 171.7(9) . . . . ?
N33A C34A C35A C36A 1.8(18) . . . . ?
C34A C35A C36A C37A 1.3(16) . . . . ?
C34A C35A C36A C31A -174.9(10) . . . . ?
O32A C31A C36A C35A 34.4(14) . . . . ?
N30A C31A C36A C35A -141.6(9) . . . . ?
O32A C31A C36A C37A -141.8(10) . . . . ?
N30A C31A C36A C37A 42.2(13) . . . . ?
C35A C36A C37A C38A -2.5(16) . . . . ?
C31A C36A C37A C38A 173.8(10) . . . . ?
C34A N33A C38A C37A 2.2(19) . . . . ?
Pd2 N33A C38A C37A -173.1(11) . . . . ?
C36A C37A C38A N33A 1(2) . . . . ?
C5A C6A O39A C40A 105.5(9) . . . . ?
C1A C6A O39A C40A -78.3(11) . . . . ?
C6A O39A C40A C41A -8.6(16) . . . . ?
C6A O39A C40A C45A 172.4(9) . . . . ?
O39A C40A C41A C42A -177.6(13) . . . . ?
C45A C40A C41A C42A 1.3(19) . . . . ?
C40A C41A C42A C43A -6(2) . . . . ?
C41A C42A C43A C44A 8(3) . . . . ?
C42A C43A C44A C45A -5(3) . . . . ?
C43A C44A C45A N46A -179.0(14) . . . . ?
C43A C44A C45A C40A 0(2) . . . . ?
C41A C40A C45A C44A 1.9(18) . . . . ?
O39A C40A C45A C44A -179.1(11) . . . . ?
C41A C40A C45A N46A -179.0(10) . . . . ?
O39A C40A C45A N46A 0.0(14) . . . . ?
C44A C45A N46A C47A 24.1(19) . . . . ?
C40A C45A N46A C47A -154.8(10) . . . . ?
C45A N46A C47A O48A 1.3(19) . . . . ?
C45A N46A C47A C52A -179.4(10) . . . . ?
C54A N49A C50A C51A -3.3(18) . . . . ?
Pd3 N49A C50A C51A 176.9(9) . . . . ?
N49A C50A C51A C52A 3.2(18) . . . . ?
C50A C51A C52A C53A -1.4(17) . . . . ?
C50A C51A C52A C47A -176.6(11) . . . . ?
O48A C47A C52A C53A -23.7(18) . . . . ?
N46A C47A C52A C53A 156.9(11) . . . . ?
O48A C47A C52A C51A 151.4(13) . . . . ?
N46A C47A C52A C51A -28.0(16) . . . . ?
C51A C52A C53A C54A -0.3(18) . . . . ?
C47A C52A C53A C54A 175.1(11) . . . . ?
C50A N49A C54A C53A 1.5(18) . . . . ?
Pd3 N49A C54A C53A -178.7(9) . . . . ?
C52A C53A C54A N49A 0(2) . . . . ?
C6B C1B C2B O7B -171.6(7) . . . . ?
C6B C1B C2B C3B 2.0(13) . . . . ?
C1B C2B C3B C4B -1.7(12) . . . . ?
O7B C2B C3B C4B 172.3(7) . . . . ?
C2B C3B C4B C5B 1.1(12) . . . . ?
C2B C3B C4B O23B -179.5(7) . . . . ?
C3B C4B C5B C6B -0.9(12) . . . . ?
O23B C4B C5B C6B 179.7(7) . . . . ?
C4B C5B C6B O39B -177.1(7) . . . . ?
C4B C5B C6B C1B 1.3(12) . . . . ?
C2B C1B C6B O39B 176.6(7) . . . . ?
C2B C1B C6B C5B -1.8(12) . . . . ?
C1B C2B O7B C8B -69.4(11) . . . . ?
C3B C2B O7B C8B 116.5(9) . . . . ?
C2B O7B C8B C13B 157.0(8) . . . . ?
C2B O7B C8B C9B -28.4(13) . . . . ?
O7B C8B C9B C10B -174.2(9) . . . . ?
C13B C8B C9B C10B 0.1(14) . . . . ?
C8B C9B C10B C11B 0.9(16) . . . . ?
C9B C10B C11B C12B -5.0(18) . . . . ?
C10B C11B C12B C13B 8.0(18) . . . . ?
O7B C8B C13B C12B 177.7(9) . . . . ?
C9B C8B C13B C12B 2.9(14) . . . . ?
O7B C8B C13B N14B -6.4(12) . . . . ?
C9B C8B C13B N14B 178.8(9) . . . . ?
C11B C12B C13B C8B -6.9(15) . . . . ?
C11B C12B C13B N14B 177.2(10) . . . . ?
C8B C13B N14B C15B -101.5(10) . . . . ?
C12B C13B N14B C15B 74.3(12) . . . . ?
C13B N14B C15B O16B -2.5(15) . . . . ?
C13B N14B C15B C20B 179.5(8) . . . . ?
C22B N17B C18B C19B -3.3(17) . . . . ?
Pd1 N17B C18B C19B 172.7(8) . . . . ?
N17B C18B C19B C20B -1.6(18) . . . . ?
C18B C19B C20B C21B 4.6(16) . . . . ?
C18B C19B C20B C15B -175.3(10) . . . . ?
O16B C15B C20B C19B 149.9(10) . . . . ?
N14B C15B C20B C19B -32.1(14) . . . . ?
O16B C15B C20B C21B -30.1(14) . . . . ?
N14B C15B C20B C21B 147.9(10) . . . . ?
C19B C20B C21B C22B -3.2(16) . . . . ?
C15B C20B C21B C22B 176.7(11) . . . . ?
C18B N17B C22B C21B 4.8(18) . . . . ?
Pd1 N17B C22B C21B -171.5(10) . . . . ?
C20B C21B C22B N17B -2(2) . . . . ?
C5B C4B O23B C24B 150.6(8) . . . . ?
C3B C4B O23B C24B -28.8(11) . . . . ?
C4B O23B C24B C25B -83.3(11) . . . . ?
C4B O23B C24B C29B 98.1(10) . . . . ?
C29B C24B C25B C26B -0.6(16) . . . . ?
O23B C24B C25B C26B -179.2(9) . . . . ?
C24B C25B C26B C27B 1.3(16) . . . . ?
C25B C26B C27B C28B 0.3(17) . . . . ?
C26B C27B C28B C29B -2.5(15) . . . . ?
C25B C24B C29B C28B -1.6(14) . . . . ?
O23B C24B C29B C28B 177.0(8) . . . . ?
C25B C24B C29B N30B -179.1(9) . . . . ?
O23B C24B C29B N30B -0.5(13) . . . . ?
C27B C28B C29B C24B 3.1(14) . . . . ?
C27B C28B C29B N30B -179.5(8) . . . . ?
C24B C29B N30B C31B -129.8(11) . . . . ?
C28B C29B N30B C31B 52.7(13) . . . . ?
C29B N30B C31B O32B 5.9(17) . . . . ?
C29B N30B C31B C36B -177.9(8) . . . . ?
C38B N33B C34B C35B 0.1(17) . . . . ?
Pd2 N33B C34B C35B -176.6(8) . . . . ?
N33B C34B C35B C36B 1.3(17) . . . . ?
C34B C35B C36B C37B -1.7(17) . . . . ?
C34B C35B C36B C31B 175.8(10) . . . . ?
O32B C31B C36B C37B 55.1(16) . . . . ?
N30B C31B C36B C37B -121.2(12) . . . . ?
O32B C31B C36B C35B -122.5(12) . . . . ?
N30B C31B C36B C35B 61.2(15) . . . . ?
C35B C36B C37B C38B 0.7(17) . . . . ?
C31B C36B C37B C38B -176.8(10) . . . . ?
C34B N33B C38B C37B -1.2(18) . . . . ?
Pd2 N33B C38B C37B 175.5(9) . . . . ?
C36B C37B C38B N33B 0.8(18) . . . . ?
C5B C6B O39B C40B -129.7(8) . . . . ?
C1B C6B O39B C40B 51.9(10) . . . . ?
C6B O39B C40B C41B 49.8(12) . . . . ?
C6B O39B C40B C45B -134.6(9) . . . . ?
O39B C40B C41B C42B 173.1(9) . . . . ?
C45B C40B C41B C42B -2.5(16) . . . . ?
C40B C41B C42B C43B -0.2(18) . . . . ?
C41B C42B C43B C44B 0.7(19) . . . . ?
C42B C43B C44B C45B 1.4(17) . . . . ?
C43B C44B C45B N46B 175.7(10) . . . . ?
C43B C44B C45B C40B -4.1(15) . . . . ?
O39B C40B C45B C44B -171.1(9) . . . . ?
C41B C40B C45B C44B 4.7(15) . . . . ?
O39B C40B C45B N46B 9.2(14) . . . . ?
C41B C40B C45B N46B -175.1(9) . . . . ?
C44B C45B N46B C47B 57.7(13) . . . . ?
C40B C45B N46B C47B -122.6(10) . . . . ?
C45B N46B C47B O48B 10.3(14) . . . . ?
C45B N46B C47B C52B -178.1(8) . . . . ?
C54B N49B C50B C51B -3.3(16) . . . . ?
Pd3 N49B C50B C51B -177.0(8) . . . . ?
N49B C50B C51B C52B 0.2(16) . . . . ?
C50B C51B C52B C53B 0.5(15) . . . . ?
C50B C51B C52B C47B -179.2(9) . . . . ?
O48B C47B C52B C51B 142.7(10) . . . . ?
N46B C47B C52B C51B -29.3(13) . . . . ?
O48B C47B C52B C53B -37.0(13) . . . . ?
N46B C47B C52B C53B 150.9(9) . . . . ?
C51B C52B C53B C54B 1.8(15) . . . . ?
C47B C52B C53B C54B -178.4(9) . . . . ?
C50B N49B C54B C53B 5.6(16) . . . . ?
Pd3 N49B C54B C53B 179.5(8) . . . . ?
C52B C53B C54B N49B -4.9(16) . . . . ?
C24S N22S C23S O21S -177.8(13) . . . . ?
C25S N22S C23S O21S 3(2) . . . . ?
C29S N27S C28S O26S 0.2(13) . . . . ?
C30S N27S C28S O26S -179.1(10) . . . . ?
C39S N37S C38S O36S -2(2) . . . . ?
C40S N37S C38S O36S -177.8(14) . . . . ?
C29T N27T C28T O26T 1(2) . . . . ?
C30T N27T C28T O26T -179.8(14) . . . . ?
C39T N37T C38T O36T -178.1(9) . . . . ?
C40T N37T C38T O36T 0.0(8) . . . . ?
C16S O11S C12S C13S 9(3) . . . . ?
O11S C12S C13S O14S -63(3) . . . . ?
C12S C13S O14S C15S 51(3) . . . . ?
C13S O14S C15S C16S 10(3) . . . . ?
C12S O11S C16S C15S 53(2) . . . . ?
O14S C15S C16S O11S -65(2) . . . . ?
C16T O11T C12T C13T 72(4) . . . . ?
O11T C12T C13T O14T -23(5) . . . . ?
C12T C13T O14T C15T -49(5) . . . . ?
C13T O14T C15T C16T 77(3) . . . . ?
C12T O11T C16T C15T -45(5) . . . . ?
O14T C15T C16T O11T -28(5) . . . . ?
