#------------------------------------------------------------------------------
#$Date: 2021-09-18 02:04:01 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708322.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_7708322
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 Br2.63 I3.37 N12 O12 Pd3, (C1 H4 O1), 4(C2 H6 S1 O1)'
_chemical_formula_sum            'C93 H88 Br2.63 I3.37 N12 O17 Pd3 S4'
_chemical_formula_weight         2731.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-10 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.894(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2568(7)
_cell_length_b                   22.2766(9)
_cell_length_c                   25.6771(11)
_cell_measurement_reflns_used    148222
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.379
_cell_volume                     9848.1(7)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1785
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            148222
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.379
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5355
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.540
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.139
_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     1058
_refine_ls_number_reflns         17335
_refine_ls_number_restraints     1470
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0732P)²+5.2918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8802
_reflns_number_total             17335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00859e2.cif
_cod_data_source_block           2065308
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708322
_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   0.631
_shelx_estimated_absorpt_t_max   0.766
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.00982(5) 0.60525(4) 0.48867(3) 0.0490(2) Uani 1 1 d . U . . .
Pd2 Pd 0.48954(5) 0.61836(4) 0.49910(3) 0.0549(3) Uani 1 1 d . U . . .
Pd3 Pd 0.23414(5) 0.99217(4) 0.50013(3) 0.0469(2) Uani 1 1 d . U . . .
I1 I -0.11100(5) 0.69017(4) 0.46671(3) 0.0668(4) Uani 0.802(7) 1 d . U P A 7
I2 I 0.10917(7) 0.53964(5) 0.51250(4) 0.0675(5) Uani 0.062(8) 1 d . U P A 1
I3 I 0.38421(8) 0.54128(6) 0.49296(5) 0.0893(6) Uani 0.128(9) 1 d . U P B 5
I4 I 0.57762(6) 0.71348(4) 0.50760(3) 0.0794(3) Uani 1 1 d . U . . .
I5 I 0.19715(7) 0.88101(5) 0.48782(4) 0.0761(5) Uani 0.375(8) 1 d . U P C 3
I6 I 0.27933(4) 1.10293(4) 0.50861(3) 0.0624(2) Uani 1 1 d . U . . .
O1 O -0.0438(4) 0.7233(3) 0.7353(2) 0.0528(18) Uani 1 1 d . U . . .
O2 O 0.0949(4) 0.6211(3) 0.8423(2) 0.0500(16) Uani 1 1 d . U . . .
O3 O 0.5876(4) 0.5949(3) 0.7636(3) 0.065(2) Uani 1 1 d . U . . .
O4 O 0.3530(4) 0.6706(3) 0.8080(3) 0.073(2) Uani 1 1 d . U . . .
O5 O 0.1756(5) 1.0319(3) 0.7620(3) 0.082(2) Uani 1 1 d . U . . .
O6 O 0.1617(4) 0.8232(3) 0.8006(2) 0.0514(16) Uani 1 1 d . U . . .
O7 O -0.0457(4) 0.4940(3) 0.2366(2) 0.0489(17) Uani 1 1 d . U . . .
O8 O 0.0695(4) 0.6742(3) 0.1629(2) 0.0532(17) Uani 1 1 d . U . . .
O9 O 0.4913(6) 0.5517(4) 0.2361(3) 0.093(3) Uani 1 1 d . U . . .
O10 O 0.3402(4) 0.6292(3) 0.1510(3) 0.0658(19) Uani 1 1 d . U . . .
O11 O 0.3610(4) 0.9871(3) 0.2499(3) 0.065(2) Uani 1 1 d . U . . .
O12 O 0.2534(4) 0.8275(3) 0.1979(2) 0.0562(17) Uani 1 1 d . U . . .
N1 N -0.0143(5) 0.6237(4) 0.5659(3) 0.050(2) Uani 1 1 d . U . . .
N2 N -0.0253(4) 0.6295(3) 0.7633(3) 0.0443(18) Uani 1 1 d . U . . .
H2 H -0.011453 0.593928 0.754798 0.053 Uiso 1 1 d R U . . .
N3 N 0.4966(5) 0.6122(4) 0.5773(3) 0.058(2) Uani 1 1 d . U . . .
N4 N 0.4581(4) 0.6014(3) 0.7701(3) 0.0437(18) Uani 1 1 d . U . . .
H4 H 0.414692 0.603219 0.751610 0.052 Uiso 1 1 d R U . . .
N5 N 0.2185(5) 0.9874(4) 0.5776(3) 0.052(2) Uani 1 1 d . U . . .
N6 N 0.2041(5) 0.9323(4) 0.7661(3) 0.055(2) Uani 1 1 d . U . . .
H6 H 0.214837 0.901322 0.747878 0.066 Uiso 1 1 d R U . . .
N7 N -0.0081(5) 0.5855(3) 0.4118(3) 0.0453(18) Uani 1 1 d . U . . .
N8 N 0.0108(4) 0.5828(3) 0.2158(3) 0.0386(17) Uani 1 1 d . U . . .
H8 H 0.027995 0.616008 0.229189 0.046 Uiso 1 1 d R U . . .
N9 N 0.4887(5) 0.6186(4) 0.4201(3) 0.0497(19) Uani 1 1 d . U . . .
N10 N 0.4642(5) 0.6466(4) 0.2246(3) 0.057(2) Uani 1 1 d . U . . .
H10 H 0.449500 0.679470 0.238557 0.069 Uiso 1 1 d R U . . .
N11 N 0.2523(4) 0.9931(3) 0.4236(3) 0.0408(18) Uani 1 1 d . U . . .
N12 N 0.2475(4) 0.9418(3) 0.2324(3) 0.0402(18) Uani 1 1 d . U . . .
H12 H 0.214979 0.921844 0.246580 0.048 Uiso 1 1 d R U . . .
C1 C -0.0342(5) 0.5816(4) 0.5994(4) 0.045(2) Uani 1 1 d . U . . .
H1 H -0.044250 0.541965 0.587110 0.055 Uiso 1 1 calc R U . . .
C2 C -0.0407(5) 0.5944(4) 0.6519(4) 0.045(2) Uani 1 1 d . U . . .
H2A H -0.055785 0.563672 0.674774 0.055 Uiso 1 1 calc R U . . .
C3 C -0.0258(5) 0.6499(4) 0.6706(3) 0.042(2) Uani 1 1 d . U . . .
C4 C -0.0063(6) 0.6935(5) 0.6352(4) 0.053(2) Uani 1 1 d . U . . .
H4A H 0.003277 0.733580 0.646423 0.063 Uiso 1 1 calc R U . . .
C5 C -0.0011(6) 0.6781(5) 0.5840(4) 0.056(2) Uani 1 1 d . U . . .
H5 H 0.012762 0.708356 0.560305 0.068 Uiso 1 1 calc R U . . .
C6 C -0.0331(5) 0.6708(4) 0.7257(3) 0.041(2) Uani 1 1 d . U . . .
C7 C -0.0395(6) 0.6428(4) 0.8166(3) 0.043(2) Uani 1 1 d . U . . .
C8 C -0.1113(6) 0.6617(4) 0.8289(4) 0.051(2) Uani 1 1 d . U . . .
H8A H -0.152029 0.666711 0.802467 0.061 Uiso 1 1 calc R U . . .
C9 C -0.1239(6) 0.6736(4) 0.8808(4) 0.055(2) Uani 1 1 d . U . . .
H9 H -0.174017 0.685432 0.890159 0.066 Uiso 1 1 calc R U . . .
C10 C -0.0659(6) 0.6684(5) 0.9176(4) 0.059(2) Uani 1 1 d . U . . .
H10A H -0.075918 0.676701 0.952808 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0070(6) 0.6518(4) 0.9067(4) 0.055(2) Uani 1 1 d . U . . .
H11 H 0.047337 0.649043 0.933643 0.066 Uiso 1 1 calc R U . . .
C12 C 0.0217(6) 0.6388(4) 0.8545(4) 0.047(2) Uani 1 1 d . U . . .
C13 C 0.4410(7) 0.6282(6) 0.6055(4) 0.078(3) Uani 1 1 d . U . . .
H13 H 0.395435 0.644417 0.587991 0.094 Uiso 1 1 calc R U . . .
C14 C 0.4429(7) 0.6233(5) 0.6610(4) 0.074(3) Uani 1 1 d . U . . .
H14 H 0.399930 0.635232 0.679856 0.089 Uiso 1 1 calc R U . . .
C15 C 0.5081(5) 0.6009(5) 0.6856(4) 0.048(2) Uani 1 1 d . U . . .
C16 C 0.5631(6) 0.5802(4) 0.6545(3) 0.048(2) Uani 1 1 d . U . . .
H16 H 0.607675 0.560859 0.670370 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5568(6) 0.5862(5) 0.6014(4) 0.054(2) Uani 1 1 d . U . . .
H17 H 0.597028 0.571164 0.581564 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5208(6) 0.5977(5) 0.7437(4) 0.047(2) Uani 1 1 d . U . . .
C19 C 0.4546(6) 0.6044(5) 0.8248(4) 0.053(2) Uani 1 1 d . U . . .
C20 C 0.5032(7) 0.5730(6) 0.8580(4) 0.078(3) Uani 1 1 d . U . . .
H20 H 0.543083 0.548715 0.845364 0.093 Uiso 1 1 calc R U . . .
C21 C 0.4933(7) 0.5773(6) 0.9124(5) 0.086(3) Uani 1 1 d . U . . .
H21 H 0.528632 0.557348 0.936509 0.103 Uiso 1 1 calc R U . . .
C22 C 0.4336(7) 0.6099(6) 0.9303(5) 0.077(3) Uani 1 1 d . U . . .
H22 H 0.426695 0.611273 0.966702 0.092 Uiso 1 1 calc R U . . .
C23 C 0.3838(6) 0.6403(5) 0.8965(4) 0.066(3) Uani 1 1 d . U . . .
H23 H 0.341927 0.662663 0.908923 0.079 Uiso 1 1 calc R U . . .
C24 C 0.3954(6) 0.6382(5) 0.8437(4) 0.055(2) Uani 1 1 d . U . . .
C25 C 0.1503(7) 0.9778(5) 0.5952(4) 0.064(3) Uani 1 1 d . U . . .
H25 H 0.106460 0.972648 0.571171 0.077 Uiso 1 1 calc R U . . .
C26 C 0.1405(6) 0.9750(5) 0.6490(4) 0.062(3) Uani 1 1 d . U . . .
H26 H 0.090494 0.968164 0.661191 0.074 Uiso 1 1 calc R U . . .
C27 C 0.2027(6) 0.9820(4) 0.6835(4) 0.054(2) Uani 1 1 d . U . . .
C28 C 0.2722(7) 0.9914(5) 0.6648(4) 0.062(3) Uani 1 1 d . U . . .
H28 H 0.317153 0.995433 0.688106 0.075 Uiso 1 1 calc R U . . .
C29 C 0.2784(6) 0.9952(5) 0.6110(4) 0.058(2) Uani 1 1 d . U . . .
H29 H 0.327603 1.003687 0.598273 0.070 Uiso 1 1 calc R U . . .
C30 C 0.1912(6) 0.9824(5) 0.7409(4) 0.058(2) Uani 1 1 d . U . . .
C31 C 0.2003(6) 0.9223(5) 0.8210(4) 0.054(2) Uani 1 1 d . U . . .
C32 C 0.2168(6) 0.9674(5) 0.8577(4) 0.065(3) Uani 1 1 d . U . . .
H32 H 0.228223 1.006992 0.846650 0.078 Uiso 1 1 calc R U . . .
C33 C 0.2162(7) 0.9541(5) 0.9104(4) 0.070(3) Uani 1 1 d . U . . .
H33 H 0.228106 0.984806 0.935292 0.084 Uiso 1 1 calc R U . . .
C34 C 0.1991(6) 0.8978(5) 0.9273(4) 0.064(3) Uani 1 1 d . U . . .
H34 H 0.198967 0.889734 0.963624 0.077 Uiso 1 1 calc R U . . .
C35 C 0.1821(6) 0.8530(5) 0.8917(4) 0.053(2) Uani 1 1 d . U . . .
H35 H 0.168822 0.813955 0.902941 0.064 Uiso 1 1 calc R U . . .
C36 C 0.1847(6) 0.8661(5) 0.8383(4) 0.050(2) Uani 1 1 d . U . . .
C37 C 0.1467(6) 0.6655(5) 0.8311(4) 0.049(2) Uani 1 1 d . U . . .
C38 C 0.1255(6) 0.7238(4) 0.8224(3) 0.042(2) Uani 1 1 d . U . . .
H38 H 0.073096 0.736429 0.823806 0.050 Uiso 1 1 calc R U . . .
C39 C 0.1824(6) 0.7628(5) 0.8116(4) 0.048(2) Uani 1 1 d . U . . .
C40 C 0.2574(6) 0.7473(5) 0.8096(4) 0.061(3) Uani 1 1 d . U . . .
H40 H 0.296023 0.776433 0.803534 0.073 Uiso 1 1 calc R U . . .
C41 C 0.2763(7) 0.6877(5) 0.8169(4) 0.063(2) Uani 1 1 d . U . . .
C42 C 0.2217(6) 0.6468(5) 0.8273(4) 0.056(2) Uani 1 1 d . U . . .
H42 H 0.235084 0.605649 0.831804 0.067 Uiso 1 1 calc R U . . .
C43 C -0.0758(6) 0.5708(4) 0.3848(4) 0.054(2) Uani 1 1 d . U . . .
H43 H -0.122637 0.570621 0.402148 0.065 Uiso 1 1 calc R U . . .
C44 C -0.0778(6) 0.5562(4) 0.3329(4) 0.053(2) Uani 1 1 d . U . . .
H44 H -0.125470 0.544221 0.315270 0.063 Uiso 1 1 calc R U . . .
C45 C -0.0122(5) 0.5587(4) 0.3060(3) 0.042(2) Uani 1 1 d . U . . .
C46 C 0.0567(6) 0.5758(4) 0.3326(3) 0.046(2) Uani 1 1 d . U . . .
H46 H 0.103241 0.578513 0.315069 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0564(6) 0.5889(4) 0.3855(4) 0.050(2) Uani 1 1 d . U . . .
H47 H 0.103695 0.600680 0.403749 0.060 Uiso 1 1 calc R U . . .
C48 C -0.0177(5) 0.5426(5) 0.2502(4) 0.042(2) Uani 1 1 d . U . . .
C49 C 0.0099(5) 0.5783(4) 0.1616(3) 0.0372(19) Uani 1 1 d . U . . .
C50 C -0.0232(5) 0.5312(4) 0.1327(3) 0.040(2) Uani 1 1 d . U . . .
H50 H -0.046108 0.498556 0.149805 0.048 Uiso 1 1 calc R U . . .
C51 C -0.0228(5) 0.5319(5) 0.0780(4) 0.049(2) Uani 1 1 d . U . . .
H51 H -0.047371 0.500295 0.058280 0.059 Uiso 1 1 calc R U . . .
C52 C 0.0124(6) 0.5775(5) 0.0526(4) 0.055(2) Uani 1 1 d . U . . .
H52 H 0.014746 0.576243 0.015754 0.066 Uiso 1 1 calc R U . . .
C53 C 0.0437(6) 0.6238(5) 0.0801(4) 0.050(2) Uani 1 1 d . U . . .
H53 H 0.066372 0.656158 0.062428 0.059 Uiso 1 1 calc R U . . .
C54 C 0.0432(6) 0.6247(4) 0.1338(4) 0.047(2) Uani 1 1 d . U . . .
C55 C 0.5141(5) 0.5694(4) 0.3971(4) 0.046(2) Uani 1 1 d . U . . .
H55 H 0.534198 0.537306 0.418324 0.056 Uiso 1 1 calc R U . . .
C56 C 0.5124(5) 0.5634(4) 0.3438(4) 0.046(2) Uani 1 1 d . U . . .
H56 H 0.531632 0.527993 0.328538 0.055 Uiso 1 1 calc R U . . .
C57 C 0.4822(6) 0.6094(4) 0.3127(3) 0.044(2) Uani 1 1 d . U . . .
C58 C 0.4575(6) 0.6617(4) 0.3367(4) 0.050(2) Uani 1 1 d . U . . .
H58 H 0.437924 0.694876 0.316565 0.060 Uiso 1 1 calc R U . . .
C59 C 0.4625(6) 0.6637(5) 0.3899(4) 0.055(2) Uani 1 1 d . U . . .
H59 H 0.446186 0.699300 0.406289 0.066 Uiso 1 1 calc R U . . .
C60 C 0.4794(6) 0.6002(5) 0.2546(4) 0.052(2) Uani 1 1 d . U . . .
C61 C 0.4725(6) 0.6478(5) 0.1690(4) 0.054(2) Uani 1 1 d . U . . .
C62 C 0.5468(6) 0.6579(5) 0.1526(4) 0.057(2) Uani 1 1 d . U . . .
H62 H 0.589885 0.660560 0.177520 0.068 Uiso 1 1 calc R U . . .
C63 C 0.5576(7) 0.6637(5) 0.1014(4) 0.067(3) Uani 1 1 d . U . . .
H63 H 0.608436 0.669813 0.090342 0.081 Uiso 1 1 calc R U . . .
C64 C 0.4952(7) 0.6610(5) 0.0651(5) 0.071(3) Uani 1 1 d . U . . .
H64 H 0.503730 0.665021 0.029052 0.085 Uiso 1 1 calc R U . . .
C65 C 0.4199(7) 0.6524(5) 0.0801(4) 0.063(3) Uani 1 1 d . U . . .
H65 H 0.376719 0.651918 0.055065 0.076 Uiso 1 1 calc R U . . .
C66 C 0.4099(7) 0.6443(5) 0.1352(4) 0.058(2) Uani 1 1 d . U . . .
C67 C 0.1948(6) 0.9973(4) 0.3868(4) 0.045(2) Uani 1 1 d . U . . .
H67 H 0.143882 1.005569 0.396810 0.054 Uiso 1 1 calc R U . . .
C68 C 0.2064(6) 0.9902(4) 0.3340(4) 0.044(2) Uani 1 1 d . U . . .
H68 H 0.163825 0.992665 0.308577 0.053 Uiso 1 1 calc R U . . .
C69 C 0.2794(5) 0.9797(4) 0.3192(3) 0.0356(19) Uani 1 1 d . U . . .
C70 C 0.3387(5) 0.9776(4) 0.3571(3) 0.039(2) Uani 1 1 d . U . . .
H70 H 0.390464 0.971071 0.347912 0.046 Uiso 1 1 calc R U . . .
C71 C 0.3234(6) 0.9848(4) 0.4083(4) 0.045(2) Uani 1 1 d . U . . .
H71 H 0.365659 0.983862 0.434008 0.054 Uiso 1 1 calc R U . . .
C72 C 0.2994(6) 0.9709(4) 0.2640(4) 0.039(2) Uani 1 1 d . U . . .
C73 C 0.2580(5) 0.9293(4) 0.1788(3) 0.041(2) Uani 1 1 d . U . . .
C74 C 0.2645(6) 0.9755(5) 0.1436(4) 0.051(2) Uani 1 1 d . U . . .
H74 H 0.263182 1.015913 0.155279 0.061 Uiso 1 1 calc R U . . .
C75 C 0.2728(6) 0.9634(5) 0.0919(4) 0.055(2) Uani 1 1 d . U . . .
H75 H 0.277042 0.995560 0.067998 0.065 Uiso 1 1 calc R U . . .
C76 C 0.2750(6) 0.9061(5) 0.0746(4) 0.058(2) Uani 1 1 d . U . . .
H76 H 0.282159 0.898380 0.038840 0.069 Uiso 1 1 calc R U . . .
C77 C 0.2670(5) 0.8591(5) 0.1082(4) 0.049(2) Uani 1 1 d . U . . .
H77 H 0.266330 0.819064 0.095483 0.058 Uiso 1 1 calc R U . . .
C78 C 0.2601(6) 0.8701(4) 0.1601(4) 0.045(2) Uani 1 1 d . U . . .
C79 C 0.1469(6) 0.6910(5) 0.1631(4) 0.050(2) Uani 1 1 d . U . . .
C80 C 0.2046(6) 0.6519(5) 0.1539(4) 0.053(2) Uani 1 1 d . U . . .
H80 H 0.192297 0.611708 0.144098 0.064 Uiso 1 1 calc R U . . .
C81 C 0.2819(7) 0.6704(5) 0.1586(4) 0.062(2) Uani 1 1 d . U . . .
C82 C 0.2976(6) 0.7306(5) 0.1712(4) 0.058(2) Uani 1 1 d . U . . .
H82 H 0.349474 0.745222 0.173185 0.069 Uiso 1 1 calc R U . . .
C83 C 0.2380(7) 0.7678(5) 0.1806(4) 0.054(2) Uani 1 1 d . U . . .
C84 C 0.1626(6) 0.7508(4) 0.1759(3) 0.045(2) Uani 1 1 d . U . . .
H84 H 0.121964 0.778463 0.181114 0.054 Uiso 1 1 calc R U . . .
Br2 Br 0.10917(7) 0.53964(5) 0.51250(4) 0.0675(5) Uani 0.938(8) 1 d . U P A 2
Br5 Br 0.19715(7) 0.88101(5) 0.48782(4) 0.0761(5) Uani 0.625(8) 1 d . U P C 4
Br3 Br 0.38421(8) 0.54128(6) 0.49296(5) 0.0893(6) Uani 0.872(9) 1 d . U P B 6
Br1 Br -0.11100(5) 0.69017(4) 0.46671(3) 0.0668(4) Uani 0.198(7) 1 d . U P A 8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 '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
N7 Pd1 N1 178.4(3) . . ?
N7 Pd1 Br2 92.6(2) . . ?
N1 Pd1 Br2 88.0(2) . . ?
N7 Pd1 I2 92.6(2) . . ?
N1 Pd1 I2 88.0(2) . . ?
N7 Pd1 Br1 90.0(2) . . ?
N1 Pd1 Br1 89.7(2) . . ?
N7 Pd1 I1 90.0(2) . . ?
N1 Pd1 I1 89.7(2) . . ?
N3 Pd2 N9 175.2(3) . . ?
N3 Pd2 Br3 90.6(3) . . ?
N9 Pd2 Br3 89.0(2) . . ?
N3 Pd2 I3 90.6(3) . . ?
N9 Pd2 I3 89.0(2) . . ?
N3 Pd2 I4 88.6(3) . . ?
N9 Pd2 I4 92.6(2) . . ?
Br3 Pd2 I4 168.90(5) . . ?
I3 Pd2 I4 168.90(5) . . ?
N11 Pd3 N5 177.2(3) . . ?
N11 Pd3 Br5 86.7(2) . . ?
N5 Pd3 Br5 91.3(2) . . ?
N11 Pd3 I5 86.7(2) . . ?
N5 Pd3 I5 91.3(2) . . ?
N11 Pd3 I6 90.4(2) . . ?
N5 Pd3 I6 91.5(2) . . ?
Br5 Pd3 I6 176.07(5) . . ?
I5 Pd3 I6 176.07(5) . . ?
C37 O2 C12 117.4(7) . . ?
C24 O4 C41 120.5(8) . . ?
C36 O6 C39 117.2(7) . . ?
C79 O8 C54 119.8(8) . . ?
C66 O10 C81 123.6(9) . . ?
C78 O12 C83 116.8(7) . . ?
C5 N1 C1 117.8(9) . . ?
C5 N1 Pd1 121.1(7) . . ?
C1 N1 Pd1 121.0(7) . . ?
C6 N2 C7 122.2(8) . . ?
C6 N2 H2 117.8 . . ?
C7 N2 H2 120.0 . . ?
C13 N3 C17 117.1(9) . . ?
C13 N3 Pd2 123.0(7) . . ?
C17 N3 Pd2 119.7(7) . . ?
C18 N4 C19 127.4(8) . . ?
C18 N4 H4 115.6 . . ?
C19 N4 H4 117.0 . . ?
C25 N5 C29 118.9(9) . . ?
C25 N5 Pd3 122.0(7) . . ?
C29 N5 Pd3 119.0(7) . . ?
C30 N6 C31 127.2(9) . . ?
C30 N6 H6 116.9 . . ?
C31 N6 H6 115.9 . . ?
C47 N7 C43 118.0(8) . . ?
C47 N7 Pd1 123.1(7) . . ?
C43 N7 Pd1 118.9(6) . . ?
C48 N8 C49 128.0(8) . . ?
C48 N8 H8 115.7 . . ?
C49 N8 H8 116.2 . . ?
C59 N9 C55 118.1(8) . . ?
C59 N9 Pd2 124.5(7) . . ?
C55 N9 Pd2 117.4(6) . . ?
C60 N10 C61 124.6(9) . . ?
C60 N10 H10 118.9 . . ?
C61 N10 H10 116.5 . . ?
C71 N11 C67 117.5(8) . . ?
C71 N11 Pd3 119.8(6) . . ?
C67 N11 Pd3 122.5(6) . . ?
C72 N12 C73 123.9(8) . . ?
C72 N12 H12 116.3 . . ?
C73 N12 H12 117.3 . . ?
N1 C1 C2 121.5(9) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 120.6(9) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 117.2(9) . . ?
C2 C3 C6 126.5(9) . . ?
C4 C3 C6 116.1(8) . . ?
C5 C4 C3 119.3(9) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 123.5(10) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O1 C6 N2 121.8(8) . . ?
O1 C6 C3 120.9(8) . . ?
N2 C6 C3 117.2(8) . . ?
C8 C7 C12 121.0(9) . . ?
C8 C7 N2 120.0(8) . . ?
C12 C7 N2 118.9(9) . . ?
C7 C8 C9 119.0(9) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
C10 C9 C8 120.2(11) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 122.6(11) . . ?
C9 C10 H10A 118.7 . . ?
C11 C10 H10A 118.7 . . ?
C10 C11 C12 118.7(10) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
O2 C12 C7 121.4(8) . . ?
O2 C12 C11 120.1(9) . . ?
C7 C12 C11 118.4(9) . . ?
N3 C13 C14 124.8(11) . . ?
N3 C13 H13 117.6 . . ?
C14 C13 H13 117.6 . . ?
C15 C14 C13 117.3(10) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C14 C15 C16 116.3(9) . . ?
C14 C15 C18 123.2(9) . . ?
C16 C15 C18 120.5(9) . . ?
C15 C16 C17 122.8(10) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
N3 C17 C16 121.4(10) . . ?
N3 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
O3 C18 N4 124.6(9) . . ?
O3 C18 C15 119.2(9) . . ?
N4 C18 C15 116.1(9) . . ?
C20 C19 C24 120.1(10) . . ?
C20 C19 N4 122.6(10) . . ?
C24 C19 N4 117.2(9) . . ?
C19 C20 C21 118.4(11) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 120.7(11) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.5(11) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 118.8(11) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
O4 C24 C19 115.6(9) . . ?
O4 C24 C23 122.9(10) . . ?
C19 C24 C23 121.4(10) . . ?
N5 C25 C26 121.2(10) . . ?
N5 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 119.7(10) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 118.4(10) . . ?
C28 C27 C30 122.2(10) . . ?
C26 C27 C30 119.4(10) . . ?
C27 C28 C29 119.6(11) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
N5 C29 C28 122.1(10) . . ?
N5 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
O5 C30 N6 124.7(10) . . ?
O5 C30 C27 118.1(10) . . ?
N6 C30 C27 117.0(10) . . ?
C36 C31 C32 118.6(10) . . ?
C36 C31 N6 119.2(9) . . ?
C32 C31 N6 122.1(10) . . ?
C33 C32 C31 119.4(11) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 121.6(11) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 119.8(11) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 118.7(10) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C31 C36 O6 117.2(9) . . ?
C31 C36 C35 122.0(10) . . ?
O6 C36 C35 120.4(9) . . ?
C38 C37 C42 121.5(11) . . ?
C38 C37 O2 123.1(9) . . ?
C42 C37 O2 115.3(9) . . ?
C39 C38 C37 117.0(9) . . ?
C39 C38 H38 121.5 . . ?
C37 C38 H38 121.5 . . ?
C40 C39 C38 123.8(10) . . ?
C40 C39 O6 117.9(10) . . ?
C38 C39 O6 118.3(9) . . ?
C39 C40 C41 117.5(11) . . ?
C39 C40 H40 121.2 . . ?
C41 C40 H40 121.2 . . ?
C42 C41 C40 121.1(11) . . ?
C42 C41 O4 121.6(10) . . ?
C40 C41 O4 117.1(10) . . ?
C41 C42 C37 118.9(10) . . ?
C41 C42 H42 120.5 . . ?
C37 C42 H42 120.5 . . ?
N7 C43 C44 121.3(10) . . ?
N7 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 120.9(10) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 118.4(9) . . ?
C44 C45 C48 118.7(9) . . ?
C46 C45 C48 122.9(9) . . ?
C45 C46 C47 118.7(9) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
N7 C47 C46 122.5(9) . . ?
N7 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
O7 C48 N8 123.0(8) . . ?
O7 C48 C45 119.4(9) . . ?
N8 C48 C45 117.6(8) . . ?
C50 C49 N8 124.4(8) . . ?
C50 C49 C54 117.1(8) . . ?
N8 C49 C54 118.5(8) . . ?
C49 C50 C51 119.8(9) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 121.1(9) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C53 C52 C51 119.7(10) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.4(10) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 O8 121.5(9) . . ?
C53 C54 C49 121.9(9) . . ?
O8 C54 C49 116.3(8) . . ?
N9 C55 C56 122.4(9) . . ?
N9 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C55 C56 C57 119.1(9) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C56 C57 C58 118.6(9) . . ?
C56 C57 C60 117.3(9) . . ?
C58 C57 C60 124.1(9) . . ?
C59 C58 C57 117.9(9) . . ?
C59 C58 H58 121.1 . . ?
C57 C58 H58 121.1 . . ?
N9 C59 C58 123.8(10) . . ?
N9 C59 H59 118.1 . . ?
C58 C59 H59 118.1 . . ?
O9 C60 N10 120.8(10) . . ?
O9 C60 C57 121.3(10) . . ?
N10 C60 C57 117.9(9) . . ?
C66 C61 C62 122.0(10) . . ?
C66 C61 N10 120.6(10) . . ?
C62 C61 N10 117.2(9) . . ?
C63 C62 C61 120.2(10) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 120.2(12) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C65 121.3(11) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
C64 C65 C66 117.6(10) . . ?
C64 C65 H65 121.2 . . ?
C66 C65 H65 121.2 . . ?
O10 C66 C61 121.4(10) . . ?
O10 C66 C65 119.8(10) . . ?
C61 C66 C65 118.7(11) . . ?
N11 C67 C68 122.3(9) . . ?
N11 C67 H67 118.8 . . ?
C68 C67 H67 118.8 . . ?
C69 C68 C67 119.2(9) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C68 C69 C70 118.1(9) . . ?
C68 C69 C72 124.4(8) . . ?
C70 C69 C72 117.5(8) . . ?
C69 C70 C71 119.8(9) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
N11 C71 C70 122.9(9) . . ?
N11 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
O11 C72 N12 122.0(9) . . ?
O11 C72 C69 121.0(8) . . ?
N12 C72 C69 116.9(8) . . ?
C74 C73 C78 118.1(9) . . ?
C74 C73 N12 120.5(8) . . ?
C78 C73 N12 121.3(8) . . ?
C75 C74 C73 120.4(10) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C76 C75 C74 120.7(10) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C77 120.5(10) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
C76 C77 C78 119.8(10) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
O12 C78 C77 125.7(9) . . ?
O12 C78 C73 113.8(8) . . ?
C77 C78 C73 120.4(9) . . ?
C80 C79 O8 123.0(9) . . ?
C80 C79 C84 121.4(10) . . ?
O8 C79 C84 115.5(9) . . ?
C79 C80 C81 120.3(10) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
O10 C81 C80 119.5(10) . . ?
O10 C81 C82 122.3(10) . . ?
C80 C81 C82 118.1(11) . . ?
C83 C82 C81 119.2(10) . . ?
C83 C82 H82 120.4 . . ?
C81 C82 H82 120.4 . . ?
C84 C83 C82 123.4(10) . . ?
C84 C83 O12 116.7(10) . . ?
C82 C83 O12 119.9(10) . . ?
C83 C84 C79 117.4(10) . . ?
C83 C84 H84 121.3 . . ?
C79 C84 H84 121.3 . . ?
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 N7 2.024(7) . ?
Pd1 N1 2.031(8) . ?
Pd1 Br2 2.5605(14) . ?
Pd1 I2 2.5605(14) . ?
Pd1 Br1 2.6099(11) . ?
Pd1 I1 2.6099(11) . ?
Pd2 N3 2.009(8) . ?
Pd2 N9 2.027(8) . ?
Pd2 Br3 2.4976(15) . ?
Pd2 I3 2.4976(15) . ?
Pd2 I4 2.6082(12) . ?
Pd3 N11 2.011(7) . ?
Pd3 N5 2.028(8) . ?
Pd3 Br5 2.5715(13) . ?
Pd3 I5 2.5715(13) . ?
Pd3 I6 2.5924(11) . ?
O1 C6 1.213(10) . ?
O2 C37 1.377(12) . ?
O2 C12 1.380(11) . ?
O3 C18 1.231(11) . ?
O4 C24 1.344(12) . ?
O4 C41 1.410(12) . ?
O5 C30 1.266(12) . ?
O6 C36 1.397(11) . ?
O6 C39 1.416(11) . ?
O7 C48 1.226(10) . ?
O8 C79 1.386(11) . ?
O8 C54 1.391(11) . ?
O9 C60 1.202(11) . ?
O10 C66 1.338(12) . ?
O10 C81 1.384(12) . ?
O11 C72 1.202(10) . ?
O12 C78 1.368(11) . ?
O12 C83 1.421(11) . ?
N1 C5 1.311(12) . ?
N1 C1 1.335(11) . ?
N2 C6 1.334(11) . ?
N2 C7 1.437(11) . ?
N2 H2 0.8604 . ?
N3 C13 1.290(13) . ?
N3 C17 1.307(12) . ?
N4 C18 1.319(11) . ?
N4 C19 1.410(11) . ?
N4 H4 0.8604 . ?
N5 C25 1.308(12) . ?
N5 C29 1.309(12) . ?
N6 C30 1.302(12) . ?
N6 C31 1.433(12) . ?
N6 H6 0.8603 . ?
N7 C47 1.344(12) . ?
N7 C43 1.357(11) . ?
N8 C48 1.372(11) . ?
N8 C49 1.395(10) . ?
N8 H8 0.8605 . ?
N9 C59 1.329(11) . ?
N9 C55 1.335(11) . ?
N10 C60 1.304(12) . ?
N10 C61 1.445(12) . ?
N10 H10 0.8604 . ?
N11 C71 1.327(11) . ?
N11 C67 1.327(11) . ?
N12 C72 1.335(11) . ?
N12 C73 1.427(10) . ?
N12 H12 0.8211 . ?
C1 C2 1.390(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.345(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(13) . ?
C3 C6 1.501(12) . ?
C4 C5 1.368(13) . ?
C4 H4A 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.366(13) . ?
C7 C12 1.390(12) . ?
C8 C9 1.390(13) . ?
C8 H8A 0.9500 . ?
C9 C10 1.333(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.359(14) . ?
C10 H10A 0.9500 . ?
C11 C12 1.409(13) . ?
C11 H11 0.9500 . ?
C13 C14 1.429(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.348(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.362(12) . ?
C15 C18 1.493(12) . ?
C16 C17 1.367(12) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.350(14) . ?
C19 C24 1.385(13) . ?
C20 C21 1.421(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.359(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(13) . ?
C23 H23 0.9500 . ?
C25 C26 1.405(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.352(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.338(14) . ?
C27 C30 1.501(14) . ?
C28 C29 1.395(13) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C36 1.361(13) . ?
C31 C32 1.394(14) . ?
C32 C33 1.386(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.407(13) . ?
C35 H35 0.9500 . ?
C37 C38 1.364(12) . ?
C37 C42 1.369(13) . ?
C38 C39 1.355(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.344(13) . ?
C40 C41 1.377(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.351(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(12) . ?
C45 C48 1.476(12) . ?
C46 C47 1.389(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C49 C50 1.385(12) . ?
C49 C54 1.400(12) . ?
C50 C51 1.405(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.370(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.343(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(12) . ?
C53 H53 0.9500 . ?
C55 C56 1.373(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.398(12) . ?
C57 C60 1.504(13) . ?
C58 C59 1.363(13) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C66 1.342(13) . ?
C61 C62 1.395(14) . ?
C62 C63 1.345(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(14) . ?
C63 H63 0.9500 . ?
C64 C65 1.394(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.450(14) . ?
C65 H65 0.9500 . ?
C67 C68 1.394(12) . ?
C67 H67 0.9500 . ?
C68 C69 1.360(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.365(11) . ?
C69 C72 1.493(12) . ?
C70 C71 1.368(12) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C73 C74 1.377(12) . ?
C73 C78 1.405(12) . ?
C74 C75 1.373(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.353(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.368(13) . ?
C76 H76 0.9500 . ?
C77 C78 1.369(12) . ?
C77 H77 0.9500 . ?
C79 C80 1.356(13) . ?
C79 C84 1.394(13) . ?
C80 C81 1.393(14) . ?
C80 H80 0.9500 . ?
C81 C82 1.403(14) . ?
C82 C83 1.355(14) . ?
C82 H82 0.9500 . ?
C83 C84 1.352(13) . ?
C84 H84 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.3(14) . . . . ?
Pd1 N1 C1 C2 -177.2(7) . . . . ?
N1 C1 C2 C3 -1.0(15) . . . . ?
C1 C2 C3 C4 1.9(14) . . . . ?
C1 C2 C3 C6 177.6(9) . . . . ?
C2 C3 C4 C5 -1.7(15) . . . . ?
C6 C3 C4 C5 -177.9(9) . . . . ?
C1 N1 C5 C4 0.4(16) . . . . ?
Pd1 N1 C5 C4 177.4(8) . . . . ?
C3 C4 C5 N1 0.6(16) . . . . ?
C7 N2 C6 O1 8.7(15) . . . . ?
C7 N2 C6 C3 -173.0(8) . . . . ?
C2 C3 C6 O1 -155.2(10) . . . . ?
C4 C3 C6 O1 20.5(14) . . . . ?
C2 C3 C6 N2 26.5(14) . . . . ?
C4 C3 C6 N2 -157.7(9) . . . . ?
C6 N2 C7 C8 60.6(13) . . . . ?
C6 N2 C7 C12 -116.4(10) . . . . ?
C12 C7 C8 C9 -3.9(15) . . . . ?
N2 C7 C8 C9 179.2(8) . . . . ?
C7 C8 C9 C10 2.2(15) . . . . ?
C8 C9 C10 C11 0.1(17) . . . . ?
C9 C10 C11 C12 -0.8(16) . . . . ?
C37 O2 C12 C7 93.1(11) . . . . ?
C37 O2 C12 C11 -88.4(11) . . . . ?
C8 C7 C12 O2 -178.4(9) . . . . ?
N2 C7 C12 O2 -1.4(14) . . . . ?
C8 C7 C12 C11 3.1(15) . . . . ?
N2 C7 C12 C11 -179.9(8) . . . . ?
C10 C11 C12 O2 -179.3(9) . . . . ?
C10 C11 C12 C7 -0.8(15) . . . . ?
C17 N3 C13 C14 4.5(19) . . . . ?
Pd2 N3 C13 C14 178.4(10) . . . . ?
N3 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C16 -5.7(17) . . . . ?
C13 C14 C15 C18 174.9(11) . . . . ?
C14 C15 C16 C17 5.7(16) . . . . ?
C18 C15 C16 C17 -174.9(10) . . . . ?
C13 N3 C17 C16 -4.7(16) . . . . ?
Pd2 N3 C17 C16 -178.8(8) . . . . ?
C15 C16 C17 N3 -0.3(17) . . . . ?
C19 N4 C18 O3 1.7(17) . . . . ?
C19 N4 C18 C15 -174.6(9) . . . . ?
C14 C15 C18 O3 -157.6(11) . . . . ?
C16 C15 C18 O3 23.0(15) . . . . ?
C14 C15 C18 N4 18.9(16) . . . . ?
C16 C15 C18 N4 -160.5(10) . . . . ?
C18 N4 C19 C20 -37.6(17) . . . . ?
C18 N4 C19 C24 146.4(11) . . . . ?
C24 C19 C20 C21 -1.9(18) . . . . ?
N4 C19 C20 C21 -177.8(11) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C21 C22 C23 C24 -0.7(19) . . . . ?
C41 O4 C24 C19 155.6(10) . . . . ?
C41 O4 C24 C23 -27.3(16) . . . . ?
C20 C19 C24 O4 176.3(10) . . . . ?
N4 C19 C24 O4 -7.6(15) . . . . ?
C20 C19 C24 C23 -0.8(18) . . . . ?
N4 C19 C24 C23 175.3(10) . . . . ?
C22 C23 C24 O4 -174.7(11) . . . . ?
C22 C23 C24 C19 2.1(17) . . . . ?
C29 N5 C25 C26 -0.8(16) . . . . ?
Pd3 N5 C25 C26 -179.7(8) . . . . ?
N5 C25 C26 C27 -0.3(17) . . . . ?
C25 C26 C27 C28 -0.1(16) . . . . ?
C25 C26 C27 C30 176.6(10) . . . . ?
C26 C27 C28 C29 1.6(16) . . . . ?
C30 C27 C28 C29 -175.0(10) . . . . ?
C25 N5 C29 C28 2.4(16) . . . . ?
Pd3 N5 C29 C28 -178.7(8) . . . . ?
C27 C28 C29 N5 -2.8(17) . . . . ?
C31 N6 C30 O5 2.9(19) . . . . ?
C31 N6 C30 C27 177.1(9) . . . . ?
C28 C27 C30 O5 89.0(14) . . . . ?
C26 C27 C30 O5 -87.5(13) . . . . ?
C28 C27 C30 N6 -85.6(14) . . . . ?
C26 C27 C30 N6 97.8(13) . . . . ?
C30 N6 C31 C36 153.9(11) . . . . ?
C30 N6 C31 C32 -30.1(17) . . . . ?
C36 C31 C32 C33 -0.4(16) . . . . ?
N6 C31 C32 C33 -176.4(10) . . . . ?
C31 C32 C33 C34 -0.8(18) . . . . ?
C32 C33 C34 C35 0.2(18) . . . . ?
C33 C34 C35 C36 1.5(16) . . . . ?
C32 C31 C36 O6 174.5(9) . . . . ?
N6 C31 C36 O6 -9.4(14) . . . . ?
C32 C31 C36 C35 2.2(16) . . . . ?
N6 C31 C36 C35 178.3(9) . . . . ?
C39 O6 C36 C31 148.8(9) . . . . ?
C39 O6 C36 C35 -38.8(13) . . . . ?
C34 C35 C36 C31 -2.8(16) . . . . ?
C34 C35 C36 O6 -174.8(9) . . . . ?
C12 O2 C37 C38 -12.4(13) . . . . ?
C12 O2 C37 C42 170.2(8) . . . . ?
C42 C37 C38 C39 -2.3(14) . . . . ?
O2 C37 C38 C39 -179.7(8) . . . . ?
C37 C38 C39 C40 -0.8(15) . . . . ?
C37 C38 C39 O6 178.0(8) . . . . ?
C36 O6 C39 C40 -72.1(12) . . . . ?
C36 O6 C39 C38 109.1(10) . . . . ?
C38 C39 C40 C41 3.0(16) . . . . ?
O6 C39 C40 C41 -175.8(9) . . . . ?
C39 C40 C41 C42 -2.2(17) . . . . ?
C39 C40 C41 O4 171.8(9) . . . . ?
C24 O4 C41 C42 -56.3(15) . . . . ?
C24 O4 C41 C40 129.8(11) . . . . ?
C40 C41 C42 C37 -0.7(16) . . . . ?
O4 C41 C42 C37 -174.4(9) . . . . ?
C38 C37 C42 C41 3.1(15) . . . . ?
O2 C37 C42 C41 -179.4(9) . . . . ?
C47 N7 C43 C44 3.9(14) . . . . ?
Pd1 N7 C43 C44 -179.0(7) . . . . ?
N7 C43 C44 C45 -3.0(16) . . . . ?
C43 C44 C45 C46 0.6(15) . . . . ?
C43 C44 C45 C48 -180.0(9) . . . . ?
C44 C45 C46 C47 0.8(14) . . . . ?
C48 C45 C46 C47 -178.6(9) . . . . ?
C43 N7 C47 C46 -2.4(14) . . . . ?
Pd1 N7 C47 C46 -179.4(7) . . . . ?
C45 C46 C47 N7 0.1(15) . . . . ?
C49 N8 C48 O7 3.5(15) . . . . ?
C49 N8 C48 C45 -177.9(8) . . . . ?
C44 C45 C48 O7 -53.7(13) . . . . ?
C46 C45 C48 O7 125.6(10) . . . . ?
C44 C45 C48 N8 127.5(10) . . . . ?
C46 C45 C48 N8 -53.1(13) . . . . ?
C48 N8 C49 C50 1.9(14) . . . . ?
C48 N8 C49 C54 -179.3(9) . . . . ?
N8 C49 C50 C51 178.2(8) . . . . ?
C54 C49 C50 C51 -0.5(13) . . . . ?
C49 C50 C51 C52 2.5(14) . . . . ?
C50 C51 C52 C53 -3.4(15) . . . . ?
C51 C52 C53 C54 2.5(16) . . . . ?
C52 C53 C54 O8 -174.8(9) . . . . ?
C52 C53 C54 C49 -0.5(16) . . . . ?
C79 O8 C54 C53 -64.0(12) . . . . ?
C79 O8 C54 C49 121.4(9) . . . . ?
C50 C49 C54 C53 -0.4(14) . . . . ?
N8 C49 C54 C53 -179.2(9) . . . . ?
C50 C49 C54 O8 174.1(8) . . . . ?
N8 C49 C54 O8 -4.7(12) . . . . ?
C59 N9 C55 C56 -1.5(14) . . . . ?
Pd2 N9 C55 C56 176.5(7) . . . . ?
N9 C55 C56 C57 -1.0(15) . . . . ?
C55 C56 C57 C58 2.7(14) . . . . ?
C55 C56 C57 C60 -178.3(9) . . . . ?
C56 C57 C58 C59 -1.9(14) . . . . ?
C60 C57 C58 C59 179.1(10) . . . . ?
C55 N9 C59 C58 2.3(15) . . . . ?
Pd2 N9 C59 C58 -175.6(8) . . . . ?
C57 C58 C59 N9 -0.6(16) . . . . ?
C61 N10 C60 O9 -10.7(17) . . . . ?
C61 N10 C60 C57 168.8(9) . . . . ?
C56 C57 C60 O9 11.3(16) . . . . ?
C58 C57 C60 O9 -169.8(11) . . . . ?
C56 C57 C60 N10 -168.1(9) . . . . ?
C58 C57 C60 N10 10.8(16) . . . . ?
C60 N10 C61 C66 103.7(13) . . . . ?
C60 N10 C61 C62 -81.7(14) . . . . ?
C66 C61 C62 C63 -0.7(17) . . . . ?
N10 C61 C62 C63 -175.3(10) . . . . ?
C61 C62 C63 C64 1.2(17) . . . . ?
C62 C63 C64 C65 0.3(18) . . . . ?
C63 C64 C65 C66 -2.2(17) . . . . ?
C81 O10 C66 C61 101.6(13) . . . . ?
C81 O10 C66 C65 -83.4(13) . . . . ?
C62 C61 C66 O10 173.8(10) . . . . ?
N10 C61 C66 O10 -11.7(16) . . . . ?
C62 C61 C66 C65 -1.3(17) . . . . ?
N10 C61 C66 C65 173.2(9) . . . . ?
C64 C65 C66 O10 -172.5(10) . . . . ?
C64 C65 C66 C61 2.6(16) . . . . ?
C71 N11 C67 C68 3.6(13) . . . . ?
Pd3 N11 C67 C68 -171.5(7) . . . . ?
N11 C67 C68 C69 -1.4(14) . . . . ?
C67 C68 C69 C70 -1.1(13) . . . . ?
C67 C68 C69 C72 179.6(8) . . . . ?
C68 C69 C70 C71 1.2(13) . . . . ?
C72 C69 C70 C71 -179.4(8) . . . . ?
C67 N11 C71 C70 -3.4(14) . . . . ?
Pd3 N11 C71 C70 171.8(7) . . . . ?
C69 C70 C71 N11 1.1(14) . . . . ?
C73 N12 C72 O11 -2.9(15) . . . . ?
C73 N12 C72 C69 -179.5(8) . . . . ?
C68 C69 C72 O11 147.5(10) . . . . ?
C70 C69 C72 O11 -31.7(13) . . . . ?
C68 C69 C72 N12 -35.8(13) . . . . ?
C70 C69 C72 N12 144.9(9) . . . . ?
C72 N12 C73 C74 -62.6(13) . . . . ?
C72 N12 C73 C78 118.9(10) . . . . ?
C78 C73 C74 C75 -0.1(15) . . . . ?
N12 C73 C74 C75 -178.6(9) . . . . ?
C73 C74 C75 C76 -0.2(16) . . . . ?
C74 C75 C76 C77 1.6(16) . . . . ?
C75 C76 C77 C78 -2.8(16) . . . . ?
C83 O12 C78 C77 -12.5(14) . . . . ?
C83 O12 C78 C73 166.6(9) . . . . ?
C76 C77 C78 O12 -178.5(9) . . . . ?
C76 C77 C78 C73 2.5(15) . . . . ?
C74 C73 C78 O12 179.8(8) . . . . ?
N12 C73 C78 O12 -1.7(13) . . . . ?
C74 C73 C78 C77 -1.1(14) . . . . ?
N12 C73 C78 C77 177.4(8) . . . . ?
C54 O8 C79 C80 -25.8(13) . . . . ?
C54 O8 C79 C84 157.1(8) . . . . ?
O8 C79 C80 C81 -174.9(9) . . . . ?
C84 C79 C80 C81 2.0(15) . . . . ?
C66 O10 C81 C80 153.7(10) . . . . ?
C66 O10 C81 C82 -26.4(16) . . . . ?
C79 C80 C81 O10 177.6(9) . . . . ?
C79 C80 C81 C82 -2.3(16) . . . . ?
O10 C81 C82 C83 -176.9(10) . . . . ?
C80 C81 C82 C83 3.0(16) . . . . ?
C81 C82 C83 C84 -3.5(16) . . . . ?
C81 C82 C83 O12 174.4(9) . . . . ?
C78 O12 C83 C84 -94.0(11) . . . . ?
C78 O12 C83 C82 88.0(11) . . . . ?
C82 C83 C84 C79 3.0(15) . . . . ?
O12 C83 C84 C79 -174.9(8) . . . . ?
C80 C79 C84 C83 -2.3(14) . . . . ?
O8 C79 C84 C83 174.9(8) . . . . ?
