#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:46:25 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704037.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_7704037
loop_
_publ_author_name
'Sarada, Ganguri'
'Kim, Ahreum'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Diverse anion exchange of pliable
 [X₂@Pd₃L₄]⁴⁺ double cages: a
 molecular ruler for recognition of polyatomic anions.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6183
_journal_page_last               6190
_journal_paper_doi               10.1039/d0dt01027h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C96 H104 Cl6 N12 O42 Pd3 S2'
_chemical_formula_weight         2693.93
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-06 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.76(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3150(19)
_cell_length_b                   22.198(4)
_cell_length_c                   28.653(6)
_cell_measurement_reflns_used    63112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.458
_cell_volume                     5918(2)
_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    'Mercury 3.10'
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.999
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.307
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         9993
_refine_ls_number_restraints     871
_refine_ls_restrained_S_all      2.177
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.1057
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3047
_refine_ls_wR_factor_ref         0.3159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7345
_reflns_number_total             9993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01027h2.cif
_cod_data_source_block           ClO4_3
_cod_depositor_comments
'Adding full bibliography for 7704033--7704041.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704037
_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   0.953
_shelx_estimated_absorpt_t_max   0.988
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 0.000000 0.500000 0.500000 0.0489(3) Uani 1 2 d S U P . .
S1 S 0.3168(7) 0.7687(3) 0.76784(17) 0.158(2) Uani 1 1 d . U . . .
C1 C -0.1573(12) 0.0246(5) 0.4240(4) 0.075(3) Uani 1 1 d . U . . .
H1 H -0.160221 0.004168 0.395600 0.090 Uiso 1 1 calc R U . . .
O1 O -0.1631(10) 0.2810(3) 0.5525(3) 0.100(3) Uani 1 1 d . U . . .
N1 N -0.1021(8) 0.0806(3) 0.4280(3) 0.0581(19) Uani 1 1 d . U . . .
Pd2 Pd 0.02981(7) 0.87988(3) 0.63107(2) 0.0495(3) Uani 1 1 d . U . . .
C2 C -0.2105(14) -0.0020(5) 0.4645(4) 0.084(3) Uani 1 1 d . U . . .
H2 H -0.253497 -0.039760 0.462443 0.101 Uiso 1 1 calc R U . . .
O2 O -0.2473(12) 0.2827(5) 0.6258(4) 0.123(3) Uani 1 1 d . U . . .
N2 N -0.0687(7) 0.4621(3) 0.5587(3) 0.0561(18) Uani 1 1 d . U . . .
C3 C -0.2000(13) 0.0267(5) 0.5066(4) 0.077(3) Uani 1 1 d . U . . .
H3 H -0.232332 0.008221 0.533247 0.093 Uiso 1 1 calc R U . . .
O3 O -0.1445(12) 0.4669(5) 0.7188(3) 0.123(3) Uani 1 1 d . U . . .
N3 N -0.0384(8) 0.8394(3) 0.6896(3) 0.0576(18) Uani 1 1 d . U . . .
C4 C -0.1396(12) 0.0846(4) 0.5091(4) 0.067(2) Uani 1 1 d . U . . .
O4 O -0.0686(10) 0.5486(4) 0.6844(3) 0.101(3) Uani 1 1 d . U . . .
N4 N 0.1797(9) 0.1127(3) 0.3943(3) 0.0579(19) Uani 1 1 d . U . . .
C5 C -0.0934(11) 0.1104(4) 0.4686(4) 0.064(2) Uani 1 1 d . U . . .
H5 H -0.055716 0.149207 0.469597 0.077 Uiso 1 1 calc R U . . .
O5 O 0.3171(12) 0.3057(4) 0.5463(3) 0.111(3) Uani 1 1 d . U . . .
N5 N 0.2048(8) 0.4805(3) 0.5221(3) 0.0568(19) Uani 1 1 d . U . . .
C6 C -0.1247(16) 0.1140(5) 0.5557(4) 0.089(3) Uani 1 1 d . U . . .
H6A H -0.053373 0.091533 0.574367 0.107 Uiso 1 1 calc R U . . .
H6AB H -0.215467 0.109313 0.570560 0.107 Uiso 1 1 calc R U . . .
O6 O 0.5525(13) 0.3311(5) 0.5400(5) 0.149(4) Uani 1 1 d . U . . .
N6 N 0.2369(8) 0.8701(3) 0.6548(3) 0.0527(17) Uani 1 1 d . U . . .
O7 O 0.6507(7) 0.5487(3) 0.5875(4) 0.112(3) Uani 1 1 d . U . . .
C7 C -0.0843(14) 0.1790(5) 0.5588(4) 0.098(3) Uani 1 1 d D U . . .
H7A H -0.050460 0.188253 0.590528 0.118 Uiso 1 1 calc R U . . .
H7AB H -0.006188 0.186704 0.538405 0.118 Uiso 1 1 calc R U . . .
C9 C -0.1857(15) 0.3046(6) 0.5917(4) 0.091(3) Uani 1 1 d . U . . .
O8 O 0.4540(6) 0.6066(3) 0.5894(3) 0.0673(19) Uani 1 1 d . U . . .
C8 C -0.2052(13) 0.2182(5) 0.5455(4) 0.087(3) Uani 1 1 d D U . . .
H8A H -0.234471 0.211549 0.512988 0.104 Uiso 1 1 calc R U . . .
H8B H -0.286036 0.208843 0.564373 0.104 Uiso 1 1 calc R U . . .
C11 C -0.1552(13) 0.3731(4) 0.5950(4) 0.074(3) Uani 1 1 d . U . . .
C10 C -0.1074(10) 0.4031(4) 0.5576(4) 0.070(3) Uani 1 1 d . U . . .
H10 H -0.100835 0.382211 0.529608 0.084 Uiso 1 1 calc R U . . .
C12 C -0.1585(13) 0.4037(5) 0.6342(5) 0.080(3) Uani 1 1 d . U . . .
H12 H -0.191382 0.384038 0.660252 0.096 Uiso 1 1 calc R U . . .
C13 C -0.1164(11) 0.4636(5) 0.6394(4) 0.066(2) Uani 1 1 d . U . . .
C14 C -0.0727(9) 0.4927(4) 0.5994(4) 0.059(2) Uani 1 1 d . U . . .
H14 H -0.046289 0.533077 0.600666 0.071 Uiso 1 1 calc R U . . .
C15 C -0.1146(14) 0.4927(6) 0.6838(5) 0.085(3) Uani 1 1 d . U . . .
C16 C -0.036(2) 0.5724(7) 0.7316(5) 0.133(5) Uani 1 1 d . U . . .
H16A H 0.044764 0.550812 0.746495 0.160 Uiso 1 1 calc R U . . .
H16B H -0.118116 0.568169 0.750777 0.160 Uiso 1 1 calc R U . . .
C17 C 0.0027(18) 0.6399(6) 0.7256(6) 0.123(4) Uani 1 1 d . U . . .
H17A H 0.069959 0.644751 0.701034 0.148 Uiso 1 1 calc R U . . .
H17B H 0.046355 0.655924 0.754405 0.148 Uiso 1 1 calc R U . . .
C19 C -0.0726(10) 0.7797(4) 0.6872(4) 0.061(2) Uani 1 1 d . U . . .
H19 H -0.066551 0.760947 0.658368 0.073 Uiso 1 1 calc R U . . .
C18 C -0.1385(15) 0.6733(5) 0.7127(5) 0.098(3) Uani 1 1 d . U . . .
H18A H -0.214832 0.658171 0.731334 0.117 Uiso 1 1 calc R U . . .
H18B H -0.165865 0.666727 0.679974 0.117 Uiso 1 1 calc R U . . .
C20 C -0.1140(14) 0.7456(6) 0.7226(5) 0.088(3) Uani 1 1 d . U . . .
C21 C -0.1237(14) 0.7717(7) 0.7629(5) 0.094(3) Uani 1 1 d . U . . .
H21 H -0.148731 0.749096 0.788598 0.112 Uiso 1 1 calc R U . . .
O21 O 0.418(2) 0.7128(5) 0.7504(6) 0.236(8) Uani 1 1 d . U . . .
C22 C -0.0966(13) 0.8349(7) 0.7684(4) 0.091(3) Uani 1 1 d . U . . .
H22 H -0.109163 0.853685 0.796894 0.110 Uiso 1 1 calc R U . . .
C24 C 0.2612(12) 0.0638(5) 0.3845(4) 0.074(3) Uani 1 1 d . U . . .
H24 H 0.228154 0.033699 0.364149 0.089 Uiso 1 1 calc R U . . .
C23 C -0.0483(12) 0.8699(6) 0.7282(4) 0.076(3) Uani 1 1 d . U . . .
H23 H -0.026559 0.910752 0.730298 0.091 Uiso 1 1 calc R U . . .
C26 C 0.4464(13) 0.1070(6) 0.4371(4) 0.082(3) Uani 1 1 d . U . . .
H26 H 0.538477 0.105423 0.451120 0.098 Uiso 1 1 calc R U . . .
C25 C 0.4036(11) 0.0615(5) 0.4080(4) 0.072(3) Uani 1 1 d . U . . .
H25 H 0.464498 0.029155 0.403141 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3642(12) 0.1530(6) 0.4464(4) 0.078(3) Uani 1 1 d . U . . .
C28 C 0.2310(10) 0.1538(5) 0.4219(4) 0.068(3) Uani 1 1 d . U . . .
H28 H 0.173544 0.187461 0.425902 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4023(12) 0.2067(5) 0.4802(4) 0.081(3) Uani 1 1 d . U . . .
H29A H 0.503063 0.205004 0.490385 0.097 Uiso 1 1 calc R U . . .
H29B H 0.384473 0.244743 0.464340 0.097 Uiso 1 1 calc R U . . .
C30 C 0.3069(18) 0.2016(6) 0.5230(5) 0.109(4) Uani 1 1 d . U . . .
H30A H 0.208114 0.210099 0.512914 0.131 Uiso 1 1 calc R U . . .
H30B H 0.310820 0.160457 0.534415 0.131 Uiso 1 1 calc R U . . .
C31 C 0.350(2) 0.2433(6) 0.5625(5) 0.123(4) Uani 1 1 d . U . . .
H31A H 0.452177 0.239211 0.570564 0.148 Uiso 1 1 calc R U . . .
H31B H 0.297215 0.233836 0.589864 0.148 Uiso 1 1 calc R U . . .
C32 C 0.4318(17) 0.3450(6) 0.5391(5) 0.103(4) Uani 1 1 d . U . . .
C33 C 0.2495(11) 0.4235(4) 0.5206(4) 0.064(2) Uani 1 1 d . U . . .
H33 H 0.187966 0.394260 0.507763 0.076 Uiso 1 1 calc R U . . .
C34 C 0.3821(12) 0.4071(5) 0.5374(4) 0.078(3) Uani 1 1 d . U . . .
C35 C 0.4762(11) 0.4515(5) 0.5549(4) 0.072(3) Uani 1 1 d . U . . .
H35 H 0.570322 0.442051 0.564506 0.087 Uiso 1 1 calc R U . . .
C36 C 0.4253(9) 0.5104(4) 0.5577(4) 0.062(2) Uani 1 1 d . U . . .
C37 C 0.2901(8) 0.5238(4) 0.5413(4) 0.057(2) Uani 1 1 d . U . . .
H37 H 0.256108 0.563093 0.543326 0.068 Uiso 1 1 calc R U . . .
C38 C 0.5225(9) 0.5578(4) 0.5795(4) 0.067(3) Uani 1 1 d . U . . .
C39 C 0.5397(10) 0.6515(5) 0.6161(5) 0.079(3) Uani 1 1 d . U . . .
H39A H 0.621925 0.663597 0.598722 0.094 Uiso 1 1 calc R U . . .
H39B H 0.574521 0.634727 0.645737 0.094 Uiso 1 1 calc R U . . .
C40 C 0.4449(9) 0.7049(4) 0.6240(4) 0.067(3) Uani 1 1 d . U . . .
H40A H 0.360513 0.692147 0.639937 0.080 Uiso 1 1 calc R U . . .
H40B H 0.413257 0.722328 0.594215 0.080 Uiso 1 1 calc R U . . .
C41 C 0.5254(9) 0.7512(4) 0.6529(4) 0.067(3) Uani 1 1 d . U . . .
H41A H 0.554701 0.732912 0.682604 0.080 Uiso 1 1 calc R U . . .
H41B H 0.612284 0.761317 0.637255 0.080 Uiso 1 1 calc R U . . .
C42 C 0.3067(9) 0.8190(4) 0.6453(3) 0.0468(19) Uani 1 1 d . U . . .
H42 H 0.260700 0.789780 0.626789 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4471(9) 0.8091(4) 0.6627(3) 0.057(2) Uani 1 1 d . U . . .
C44 C 0.5141(11) 0.8539(5) 0.6881(4) 0.068(3) Uani 1 1 d . U . . .
H44 H 0.608192 0.848694 0.699758 0.081 Uiso 1 1 calc R U . . .
C45 C 0.4416(12) 0.9071(5) 0.6966(3) 0.071(3) Uani 1 1 d . U . . .
H45 H 0.487448 0.938326 0.713085 0.085 Uiso 1 1 calc R U . . .
C46 C 0.3021(12) 0.9131(4) 0.6805(3) 0.066(2) Uani 1 1 d . U . . .
H46 H 0.251537 0.947761 0.687477 0.079 Uiso 1 1 calc R U . . .
C48 C 0.442(2) 0.8042(9) 0.7969(6) 0.186(8) Uani 1 1 d D U . . .
H02C H 0.439960 0.793911 0.829367 0.278 Uiso 1 1 calc R U . . .
H02D H 0.428407 0.846824 0.793146 0.278 Uiso 1 1 calc R U . . .
H02E H 0.533970 0.793123 0.785438 0.278 Uiso 1 1 calc R U . . .
C47 C 0.219(2) 0.7422(10) 0.8142(8) 0.205(9) Uani 1 1 d D U . . .
H47A H 0.283607 0.728848 0.839073 0.308 Uiso 1 1 calc R U . . .
H47B H 0.159020 0.709116 0.803611 0.308 Uiso 1 1 calc R U . . .
H47C H 0.159298 0.773986 0.825245 0.308 Uiso 1 1 calc R U . . .
Cl2 Cl 0.3083(5) 0.4468(2) 0.66582(14) 0.0905(18) Uani 0.700(8) 1 d . U P A 1
O13 O 0.2340(15) 0.4288(9) 0.6340(4) 0.123(4) Uani 0.700(8) 1 d . U P A 1
O14 O 0.2541(19) 0.4967(9) 0.6495(6) 0.149(5) Uani 0.700(8) 1 d . U P A 1
O15 O 0.2640(18) 0.4388(6) 0.7104(4) 0.124(5) Uani 0.700(8) 1 d . U P A 1
O16 O 0.4352(19) 0.4675(10) 0.6666(5) 0.151(6) Uani 0.700(8) 1 d . U P A 1
Cl3 Cl 0.0286(7) 0.60065(17) 0.87531(18) 0.0884(19) Uani 0.625(8) 1 d . U P B 2
O17 O -0.0238(15) 0.6531(7) 0.8585(5) 0.102(4) Uani 0.625(8) 1 d . U P B 2
O18 O -0.0080(14) 0.5887(5) 0.9192(4) 0.087(4) Uani 0.625(8) 1 d . U P B 2
O19 O 0.183(2) 0.6113(6) 0.8805(5) 0.115(4) Uani 0.625(8) 1 d . U P B 2
O20 O 0.031(3) 0.5541(7) 0.8476(5) 0.154(7) Uani 0.625(8) 1 d . U P B 2
Cl1 Cl 0.0281(18) -0.0453(7) 0.2847(5) 0.045(4) Uani 0.139(9) 1 d D U P C -3
O12 O -0.002(10) 0.0081(18) 0.312(2) 0.099(11) Uani 0.139(9) 1 d D U P C -3
O9 O 0.088(3) -0.024(2) 0.2417(8) 0.139(13) Uani 0.139(9) 1 d D U P C -3
O10 O -0.113(4) -0.069(4) 0.2697(14) 0.152(10) Uani 0.139(9) 1 d D U P C -3
O11 O 0.128(7) -0.093(3) 0.301(2) 0.154(11) Uani 0.139(9) 1 d D U P C -3
Cl4 Cl -0.0185(10) -0.0637(4) 0.3085(4) 0.180(3) Uani 0.861(9) 1 d D U P C -4
O12A O -0.0169(19) -0.0025(5) 0.3279(4) 0.106(4) Uani 0.861(9) 1 d D U P C -4
O9A O 0.012(3) -0.1194(8) 0.3237(8) 0.272(9) Uani 0.861(9) 1 d D U P C -4
O10A O 0.081(2) -0.0606(9) 0.2681(7) 0.211(6) Uani 0.861(9) 1 d D U P C -4
O11A O -0.178(2) -0.0744(9) 0.2738(7) 0.217(7) Uani 0.861(9) 1 d D U P C -4
Cl1A Cl 1.0032(3) 0.69027(11) 0.56768(11) 0.0514(11) Uani 0.746(7) 1 d . U P D
5
O1A O 1.0464(10) 0.6357(4) 0.5497(3) 0.070(3) Uani 0.746(7) 1 d . U P D 5
O2A O 0.8626(10) 0.6950(5) 0.5842(4) 0.090(3) Uani 0.746(7) 1 d . U P D 5
O3A O 1.0768(12) 0.7400(5) 0.5618(5) 0.109(4) Uani 0.746(7) 1 d . U P D 5
O4A O 1.0707(18) 0.6840(9) 0.6188(5) 0.159(6) Uani 0.746(7) 1 d . U P D 5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0022 '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 0.0089 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1798 0.2039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.7364 1.2670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1523 0.1593 '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
N2 Pd1 N2 180.0 3_566 . ?
N2 Pd1 N5 89.0(3) 3_566 3_566 ?
N2 Pd1 N5 91.0(3) . 3_566 ?
N2 Pd1 N5 91.0(3) 3_566 . ?
N2 Pd1 N5 89.0(3) . . ?
N5 Pd1 N5 180.0 3_566 . ?
O21 S1 C48 96.6(12) . . ?
O21 S1 C47 107.7(9) . . ?
C48 S1 C47 99.6(8) . . ?
N1 C1 C2 117.4(11) . . ?
N1 C1 H1 121.3 . . ?
C2 C1 H1 121.3 . . ?
C9 O1 C8 117.6(10) . . ?
C1 N1 C5 122.6(9) . . ?
C1 N1 Pd2 117.5(7) . 3_566 ?
C5 N1 Pd2 119.9(6) . 3_566 ?
N3 Pd2 N6 90.3(3) . . ?
N3 Pd2 N1 178.8(3) . 3_566 ?
N6 Pd2 N1 88.8(3) . 3_566 ?
N3 Pd2 N4 89.9(3) . 3_566 ?
N6 Pd2 N4 178.2(3) . 3_566 ?
N1 Pd2 N4 91.0(3) 3_566 3_566 ?
C3 C2 C1 121.3(10) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C14 N2 C10 119.2(9) . . ?
C14 N2 Pd1 122.2(6) . . ?
C10 N2 Pd1 118.5(7) . . ?
C2 C3 C4 119.0(11) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C23 N3 C19 121.4(9) . . ?
C23 N3 Pd2 120.6(7) . . ?
C19 N3 Pd2 118.0(7) . . ?
C5 C4 C3 118.6(10) . . ?
C5 C4 C6 123.5(9) . . ?
C3 C4 C6 117.8(10) . . ?
C15 O4 C16 113.8(11) . . ?
C28 N4 C24 119.9(10) . . ?
C28 N4 Pd2 118.6(6) . 3_566 ?
C24 N4 Pd2 121.4(7) . 3_566 ?
C4 C5 N1 121.1(9) . . ?
C4 C5 H5 119.5 . . ?
N1 C5 H5 119.5 . . ?
C32 O5 C31 118.4(12) . . ?
C33 N5 C37 120.7(8) . . ?
C33 N5 Pd1 118.9(7) . . ?
C37 N5 Pd1 120.2(6) . . ?
C4 C6 C7 119.3(10) . . ?
C4 C6 H6A 107.5 . . ?
C7 C6 H6A 107.5 . . ?
C4 C6 H6AB 107.5 . . ?
C7 C6 H6AB 107.5 . . ?
H6A C6 H6AB 107.0 . . ?
C46 N6 C42 120.3(8) . . ?
C46 N6 Pd2 120.7(7) . . ?
C42 N6 Pd2 119.0(5) . . ?
C8 C7 C6 111.8(11) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7AB 109.2 . . ?
C6 C7 H7AB 109.3 . . ?
H7A C7 H7AB 107.9 . . ?
O2 C9 O1 129.2(11) . . ?
O2 C9 C11 115.0(12) . . ?
O1 C9 C11 115.0(10) . . ?
C38 O8 C39 114.9(7) . . ?
O1 C8 C7 109.6(10) . . ?
O1 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
O1 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C12 C11 C10 116.3(11) . . ?
C12 C11 C9 123.2(11) . . ?
C10 C11 C9 120.1(11) . . ?
C11 C10 N2 123.5(11) . . ?
C11 C10 H10 118.3 . . ?
N2 C10 H10 118.3 . . ?
C11 C12 C13 124.6(12) . . ?
C11 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
C14 C13 C12 116.5(10) . . ?
C14 C13 C15 122.2(11) . . ?
C12 C13 C15 121.3(12) . . ?
N2 C14 C13 119.8(9) . . ?
N2 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
O3 C15 O4 122.1(13) . . ?
O3 C15 C13 122.4(12) . . ?
O4 C15 C13 115.4(12) . . ?
O4 C16 C17 106.4(12) . . ?
O4 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
O4 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C16 C17 C18 107.0(13) . . ?
C16 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C20 C19 N3 126.0(11) . . ?
C20 C19 H19 117.0 . . ?
N3 C19 H19 117.0 . . ?
C17 C18 C20 108.5(11) . . ?
C17 C18 H18A 110.0 . . ?
C20 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
C20 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C21 C20 C19 117.1(13) . . ?
C21 C20 C18 125.1(13) . . ?
C19 C20 C18 117.6(12) . . ?
C20 C21 C22 121.0(13) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 119.3(11) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N4 C24 C25 115.9(10) . . ?
N4 C24 H24 122.1 . . ?
C25 C24 H24 122.1 . . ?
N3 C23 C22 115.1(10) . . ?
N3 C23 H23 122.4 . . ?
C22 C23 H23 122.4 . . ?
C27 C26 C25 123.2(12) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C26 C25 C24 119.4(9) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C26 C27 C28 114.8(12) . . ?
C26 C27 C29 127.0(11) . . ?
C28 C27 C29 118.2(10) . . ?
N4 C28 C27 126.6(10) . . ?
N4 C28 H28 116.7 . . ?
C27 C28 H28 116.7 . . ?
C30 C29 C27 108.2(10) . . ?
C30 C29 H29A 110.1 . . ?
C27 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
C27 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
C31 C30 C29 114.0(13) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 O5 107.1(11) . . ?
C30 C31 H31A 110.3 . . ?
O5 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
O5 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
O6 C32 O5 125.0(13) . . ?
O6 C32 C34 123.9(15) . . ?
O5 C32 C34 110.5(11) . . ?
C34 C33 N5 121.7(10) . . ?
C34 C33 H33 119.2 . . ?
N5 C33 H33 119.2 . . ?
C33 C34 C35 118.9(9) . . ?
C33 C34 C32 123.4(12) . . ?
C35 C34 C32 117.7(11) . . ?
C36 C35 C34 118.3(10) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C37 C36 C35 119.9(10) . . ?
C37 C36 C38 121.4(8) . . ?
C35 C36 C38 118.7(9) . . ?
C36 C37 N5 120.3(8) . . ?
C36 C37 H37 119.9 . . ?
N5 C37 H37 119.9 . . ?
O7 C38 O8 125.7(10) . . ?
O7 C38 C36 121.7(9) . . ?
O8 C38 C36 112.5(7) . . ?
O8 C39 C40 107.8(7) . . ?
O8 C39 H39A 110.2 . . ?
C40 C39 H39A 110.2 . . ?
O8 C39 H39B 110.1 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C39 C40 C41 110.0(7) . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C43 C41 C40 116.9(8) . . ?
C43 C41 H41A 108.1 . . ?
C40 C41 H41A 108.1 . . ?
C43 C41 H41B 108.1 . . ?
C40 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
N6 C42 C43 121.1(8) . . ?
N6 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 118.1(9) . . ?
C44 C43 C41 120.4(8) . . ?
C42 C43 C41 121.4(8) . . ?
C43 C44 C45 120.0(9) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.0(9) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
N6 C46 C45 121.3(10) . . ?
N6 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
S1 C48 H02C 109.5 . . ?
S1 C48 H02D 109.5 . . ?
H02C C48 H02D 109.5 . . ?
S1 C48 H02E 109.5 . . ?
H02C C48 H02E 109.5 . . ?
H02D C48 H02E 109.5 . . ?
S1 C47 H47A 109.5 . . ?
S1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O13 Cl2 O16 130.1(10) . . ?
O13 Cl2 O14 79.0(11) . . ?
O16 Cl2 O14 92.5(13) . . ?
O13 Cl2 O15 118.7(10) . . ?
O16 Cl2 O15 110.7(10) . . ?
O14 Cl2 O15 108.5(11) . . ?
Cl2 O13 O14 53.5(9) . . ?
Cl2 O14 O13 47.5(9) . . ?
O20 Cl3 O18 115.1(9) . . ?
O20 Cl3 O17 119.0(11) . . ?
O18 Cl3 O17 113.7(10) . . ?
O20 Cl3 O19 98.3(13) . . ?
O18 Cl3 O19 103.3(9) . . ?
O17 Cl3 O19 103.7(9) . . ?
O9 Cl1 O12 106.5(9) . . ?
O9 Cl1 O10 104.2(9) . . ?
O12 Cl1 O10 105(3) . . ?
O9 Cl1 O11 104.4(9) . . ?
O12 Cl1 O11 123(3) . . ?
O10 Cl1 O11 112(3) . . ?
O9A Cl4 O12A 137.2(13) . . ?
O9A Cl4 O10A 99.2(14) . . ?
O12A Cl4 O10A 104.7(12) . . ?
O9A Cl4 O11A 102.7(13) . . ?
O12A Cl4 O11A 109.4(10) . . ?
O10A Cl4 O11A 96.0(12) . . ?
O3A Cl1A O1A 121.7(7) . . ?
O3A Cl1A O2A 118.4(7) . . ?
O1A Cl1A O2A 118.6(6) . . ?
O3A Cl1A O4A 90.3(10) . . ?
O1A Cl1A O4A 99.1(8) . . ?
O2A Cl1A O4A 91.7(8) . . ?
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 N2 2.014(8) 3_566 ?
Pd1 N2 2.014(8) . ?
Pd1 N5 2.028(7) 3_566 ?
Pd1 N5 2.028(7) . ?
S1 O21 1.649(17) . ?
S1 C48 1.610(16) . ?
S1 C47 1.750(19) . ?
C1 N1 1.349(12) . ?
C1 C2 1.413(16) . ?
C1 H1 0.9300 . ?
O1 C9 1.266(14) . ?
O1 C8 1.460(12) . ?
N1 C5 1.336(12) . ?
N1 Pd2 2.050(7) 3_566 ?
Pd2 N3 2.032(7) . ?
Pd2 N6 2.026(8) . ?
Pd2 N4 2.056(8) 3_566 ?
C2 C3 1.363(15) . ?
C2 H2 0.9300 . ?
O2 C9 1.254(14) . ?
N2 C14 1.350(12) . ?
N2 C10 1.358(12) . ?
C3 C4 1.402(14) . ?
C3 H3 0.9300 . ?
O3 C15 1.199(15) . ?
N3 C23 1.303(12) . ?
N3 C19 1.366(11) . ?
C4 C5 1.380(14) . ?
C4 C6 1.489(15) . ?
O4 C15 1.312(14) . ?
O4 C16 1.472(15) . ?
N4 C28 1.284(12) . ?
N4 C24 1.361(11) . ?
C5 H5 0.9300 . ?
O5 C32 1.402(18) . ?
O5 C31 1.490(15) . ?
N5 C33 1.334(11) . ?
N5 C37 1.348(11) . ?
C6 C7 1.492(15) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
O6 C32 1.165(16) . ?
N6 C46 1.332(11) . ?
N6 C42 1.341(11) . ?
O7 C38 1.222(11) . ?
C7 C8 1.459(9) . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
C9 C11 1.548(15) . ?
O8 C38 1.296(11) . ?
O8 C39 1.468(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 C12 1.315(16) . ?
C11 C10 1.355(15) . ?
C10 H10 0.9300 . ?
C12 C13 1.391(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(14) . ?
C13 C15 1.428(16) . ?
C14 H14 0.9300 . ?
C16 C17 1.55(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.539(18) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C20 1.336(15) . ?
C19 H19 0.9300 . ?
C18 C20 1.644(17) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.300(17) . ?
C21 C22 1.432(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.476(17) . ?
C22 H22 0.9300 . ?
C24 C25 1.460(15) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C26 C27 1.312(15) . ?
C26 C25 1.355(16) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28 1.397(14) . ?
C27 C29 1.566(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.552(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.502(18) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C34 1.454(16) . ?
C33 C34 1.354(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.396(16) . ?
C35 C36 1.394(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.356(12) . ?
C36 C38 1.504(14) . ?
C37 H37 0.9300 . ?
C39 C40 1.502(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.498(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C43 1.511(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.395(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.365(13) . ?
C44 C45 1.389(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.365(14) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C48 H02C 0.9600 . ?
C48 H02D 0.9600 . ?
C48 H02E 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Cl2 O13 1.187(14) . ?
Cl2 O16 1.267(18) . ?
Cl2 O14 1.295(18) . ?
Cl2 O15 1.372(13) . ?
O13 O14 1.58(2) . ?
Cl3 O20 1.304(16) . ?
Cl3 O18 1.344(14) . ?
Cl3 O17 1.343(14) . ?
Cl3 O19 1.45(2) . ?
Cl1 O9 1.458(10) . ?
Cl1 O12 1.459(10) . ?
Cl1 O10 1.463(10) . ?
Cl1 O11 1.481(10) . ?
Cl4 O9A 1.338(15) . ?
Cl4 O12A 1.467(11) . ?
Cl4 O10A 1.518(19) . ?
Cl4 O11A 1.766(17) . ?
Cl1A O3A 1.314(10) . ?
Cl1A O1A 1.384(9) . ?
Cl1A O2A 1.418(10) . ?
Cl1A O4A 1.571(14) . ?
