#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:19:57 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185510 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/92/7039226.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_7039226
loop_
_publ_author_name
'Noh, Tae Hwan'
'Lee, Haeri'
'Kim, Doeon'
'Moon, Dohyun'
'Lee, Young-A'
'Jung, Ok-Sang'
_publ_section_title
;
 Photoreaction of adsorbed diiodomethane: halide effects of a series of
 neutral palladium(ii) coordination cages.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9574
_journal_page_last               9581
_journal_paper_doi               10.1039/c6dt01278g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C120 H132 Cl12 N24 O18 Pd6 S6'
_chemical_formula_weight         3454.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-29 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.0928(15)
_cell_length_b                   30.8329(15)
_cell_length_c                   61.733(4)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.38
_cell_volume                     49665(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            174807
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.074
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.924
_exptl_crystal_description       block
_exptl_crystal_F_000             13920
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.270
_exptl_transmission_factor_max   0.840
_exptl_transmission_factor_min   0.805
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         12208
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1064P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5132
_reflns_number_total             12208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01278g2.cif
_cod_data_source_block           1471902
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039224--7039226.cif.
;
_cod_database_code               7039226
_shelx_shelxl_version_number     2014/7
_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   0.769
_shelx_estimated_absorpt_t_max   0.845
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.02937(2) 0.6250 0.1250 0.0607(2) Uani 1 2 d S T P . .
Pd2 Pd -0.3750 0.6250 0.29030(2) 0.0687(2) Uani 1 2 d S T P . .
Pd3 Pd -0.3750 0.92735(2) 0.1250 0.0637(2) Uani 1 2 d S T P . .
Cl1 Cl 0.02964(8) 0.56916(6) 0.14955(3) 0.0878(6) Uani 1 1 d . . . . .
Cl2 Cl -0.43169(8) 0.68182(7) 0.28883(4) 0.1056(7) Uani 1 1 d . . . . .
Cl3 Cl -0.35085(7) 0.92929(6) 0.08928(3) 0.0862(6) Uani 1 1 d . . . . .
O1 O -0.12467(19) 0.72581(18) 0.14423(9) 0.1064(18) Uani 1 1 d . . . . .
O2 O -0.2217(3) 0.6499(2) 0.23045(10) 0.147(3) Uani 1 1 d . . . . .
O3 O -0.2905(4) 0.8321(2) 0.19211(14) 0.206(4) Uani 1 1 d . . . . .
N1 N 0.0316(2) 0.66883(15) 0.14929(8) 0.0647(14) Uani 1 1 d . . . . .
N2 N -0.1032(2) 0.67293(19) 0.16742(10) 0.0887(18) Uani 1 1 d . . . . .
H2B H -0.1101 0.6601 0.1798 0.106 Uiso 1 1 calc R U . . .
N3 N -0.3167(2) 0.66790(17) 0.29174(9) 0.0670(15) Uani 1 1 d . . . . .
N4 N -0.2888(3) 0.6923(2) 0.23483(9) 0.100(2) Uani 1 1 d . . . . .
H4B H -0.3055 0.7155 0.2305 0.120 Uiso 1 1 calc R U . . .
N5 N -0.30003(19) 0.92849(17) 0.13346(8) 0.0651(14) Uani 1 1 d . . . . .
N6 N -0.2774(2) 0.8205(2) 0.15618(13) 0.111(2) Uani 1 1 d . . . . .
H6C H -0.2615 0.8045 0.1465 0.133 Uiso 1 1 calc R U . . .
C1 C -0.0100(3) 0.6797(2) 0.16116(12) 0.0742(19) Uani 1 1 d . . . . .
C2 C -0.0077(4) 0.7106(3) 0.17695(13) 0.102(3) Uani 1 1 d . . . . .
H2A H -0.0379 0.7191 0.1844 0.122 Uiso 1 1 calc R U . . .
C3 C 0.0386(5) 0.7293(3) 0.18198(16) 0.129(3) Uani 1 1 d . . . . .
H3A H 0.0409 0.7507 0.1930 0.154 Uiso 1 1 calc R U . . .
C4 C 0.0819(4) 0.7163(3) 0.17059(15) 0.110(3) Uani 1 1 d . . . . .
H4A H 0.1143 0.7282 0.1742 0.132 Uiso 1 1 calc R U . . .
C5 C 0.0782(3) 0.6860(2) 0.15401(12) 0.084(2) Uani 1 1 d . . . . .
H5A H 0.1078 0.6774 0.1461 0.100 Uiso 1 1 calc R U . . .
C6 C -0.0593(3) 0.6583(2) 0.15483(12) 0.087(2) Uani 1 1 d . . . . .
H6A H -0.0660 0.6641 0.1393 0.104 Uiso 1 1 calc R U . . .
H6B H -0.0556 0.6266 0.1566 0.104 Uiso 1 1 calc R U . . .
C7 C -0.1330(3) 0.7048(2) 0.16087(13) 0.079(2) Uani 1 1 d . . . . .
C8 C -0.2916(3) 0.6826(2) 0.27568(12) 0.076(2) Uani 1 1 d . . . . .
C9 C -0.2507(3) 0.7097(3) 0.27820(14) 0.110(3) Uani 1 1 d . . . . .
H9A H -0.2323 0.7194 0.2658 0.132 Uiso 1 1 calc R U . . .
C10 C -0.2367(4) 0.7225(3) 0.2976(2) 0.134(4) Uani 1 1 d . . . . .
H10A H -0.2089 0.7421 0.2994 0.161 Uiso 1 1 calc R U . . .
C11 C -0.2622(4) 0.7074(3) 0.31458(17) 0.121(3) Uani 1 1 d . . . . .
H11A H -0.2522 0.7158 0.3288 0.145 Uiso 1 1 calc R U . . .
C12 C -0.3027(3) 0.6800(3) 0.31189(12) 0.095(2) Uani 1 1 d . . . . .
H12A H -0.3209 0.6694 0.3241 0.114 Uiso 1 1 calc R U . . .
C13 C -0.3091(3) 0.6657(3) 0.25401(11) 0.106(3) Uani 1 1 d . . . . .
H13A H -0.3470 0.6657 0.2536 0.127 Uiso 1 1 calc R U . . .
H13B H -0.2975 0.6353 0.2524 0.127 Uiso 1 1 calc R U . . .
C14 C -0.2472(4) 0.6805(3) 0.22497(14) 0.100(3) Uani 1 1 d . . . . .
C15 C -0.2759(3) 0.8970(2) 0.14380(12) 0.080(2) Uani 1 1 d . . . . .
C16 C -0.2253(3) 0.9010(3) 0.14870(14) 0.100(3) Uani 1 1 d . . . . .
H16A H -0.2089 0.8777 0.1560 0.120 Uiso 1 1 calc R U . . .
C17 C -0.1975(3) 0.9361(3) 0.14383(14) 0.101(3) Uani 1 1 d . . . . .
H17A H -0.1625 0.9387 0.1479 0.121 Uiso 1 1 calc R U . . .
C18 C -0.2235(3) 0.9690(3) 0.13221(13) 0.090(2) Uani 1 1 d . . . . .
H18A H -0.2056 0.9943 0.1277 0.108 Uiso 1 1 calc R U . . .
C19 C -0.2745(3) 0.9644(2) 0.12749(10) 0.0678(18) Uani 1 1 d . . . . .
H19A H -0.2919 0.9868 0.1199 0.081 Uiso 1 1 calc R U . . .
C20 C -0.3071(3) 0.8573(2) 0.14886(15) 0.107(3) Uani 1 1 d . . . . .
H20A H -0.3324 0.8648 0.1602 0.129 Uiso 1 1 calc R U . . .
H20B H -0.3263 0.8488 0.1357 0.129 Uiso 1 1 calc R U . . .
C21 C -0.2733(4) 0.8101(3) 0.1762(2) 0.133(4) Uani 1 1 d . . . . .
C22 C -0.1781(3) 0.7169(2) 0.17456(11) 0.0730(19) Uani 1 1 d . . . . .
C23 C -0.1923(3) 0.6939(2) 0.19224(12) 0.080(2) Uani 1 1 d . . . . .
H23A H -0.1742 0.6682 0.1960 0.097 Uiso 1 1 calc R U . . .
C24 C -0.2343(3) 0.7080(2) 0.20535(11) 0.080(2) Uani 1 1 d . . . . .
C25 C -0.2594(3) 0.7444(3) 0.19959(14) 0.109(3) Uani 1 1 d . . . . .
H25A H -0.2875 0.7542 0.2081 0.131 Uiso 1 1 calc R U . . .
C26 C -0.2445(3) 0.7682(2) 0.18102(14) 0.101(3) Uani 1 1 d . . . . .
C27 C -0.2049(3) 0.7548(2) 0.16897(11) 0.088(2) Uani 1 1 d . . . . .
H27A H -0.1949 0.7710 0.1566 0.106 Uiso 1 1 calc R U . . .
S1 S -0.2330(3) 0.7855(2) 0.09829(10) 0.142(2) Uani 0.5 1 d . . P A 1
O10 O -0.2779(8) 0.7642(4) 0.12092(18) 0.199(9) Uani 0.5 1 d . . P A 1
S1' S -0.1839(3) 0.8289(2) 0.10833(10) 0.137(2) Uani 0.5 1 d D . P A 2
O10' O -0.1446(5) 0.8600(4) 0.0975(2) 0.173(6) Uani 0.5 1 d D U P A 2
C28 C -0.1727(6) 0.7861(6) 0.1001(3) 0.272(10) Uani 1 1 d . . . . .
H28A H -0.1603 0.7568 0.1034 0.326 Uiso 0.5 1 calc R U P A 1
H28B H -0.1579 0.7960 0.0864 0.326 Uiso 0.5 1 calc R U P A 1
H28C H -0.1623 0.8059 0.1118 0.326 Uiso 0.5 1 calc R U P A 1
H28D H -0.1965 0.7651 0.1065 0.326 Uiso 0.5 1 calc R U P A 2
H28E H -0.1764 0.7859 0.0843 0.326 Uiso 0.5 1 calc R U P A 2
H28F H -0.1374 0.7782 0.1040 0.326 Uiso 0.5 1 calc R U P A 2
C29 C -0.2433(6) 0.8399(4) 0.09268(19) 0.210(6) Uani 1 1 d . . . . .
H29A H -0.2802 0.8452 0.0910 0.252 Uiso 0.5 1 calc R U P A 1
H29B H -0.2300 0.8576 0.1046 0.252 Uiso 0.5 1 calc R U P A 1
H29C H -0.2256 0.8477 0.0792 0.252 Uiso 0.5 1 calc R U P A 1
H29D H -0.2564 0.8687 0.0964 0.252 Uiso 0.5 1 calc R U P A 2
H29E H -0.2357 0.8389 0.0771 0.252 Uiso 0.5 1 calc R U P A 2
H29F H -0.2692 0.8180 0.0962 0.252 Uiso 0.5 1 calc R U P A 2
S2 S -0.6228(3) 1.1832(2) 0.04701(17) 0.222(4) Uani 0.5 1 d D . P . .
O11 O -0.6039(4) 1.1362(2) 0.0485(2) 0.134(5) Uani 0.5 1 d D . P . .
C30 C -0.6025(13) 1.2130(10) 0.0764(3) 0.320(19) Uani 0.5 1 d D U P . .
H30A H -0.6138 1.2433 0.0763 0.384 Uiso 0.5 1 calc R U P . .
H30B H -0.6190 1.1977 0.0884 0.384 Uiso 0.5 1 calc R U P . .
H30C H -0.5652 1.2119 0.0782 0.384 Uiso 0.5 1 calc R U P . .
C31 C -0.6882(4) 1.1885(6) 0.0530(5) 0.224(12) Uani 0.5 1 d D U P . .
H31A H -0.6982 1.2190 0.0518 0.269 Uiso 0.5 1 calc R U P . .
H31B H -0.7083 1.1712 0.0428 0.269 Uiso 0.5 1 calc R U P . .
H31C H -0.6946 1.1783 0.0678 0.269 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N1 Pd1 N1 176.7(3) . 8_554
N1 Pd1 Cl1 90.67(15) . .
N1 Pd1 Cl1 89.33(15) 8_554 .
N1 Pd1 Cl1 89.32(15) . 8_554
N1 Pd1 Cl1 90.66(15) 8_554 8_554
Cl1 Pd1 Cl1 179.64(11) . 8_554
N3 Pd2 N3 175.0(3) . 14_355
N3 Pd2 Cl2 89.28(15) . .
N3 Pd2 Cl2 90.92(15) 14_355 .
N3 Pd2 Cl2 90.92(15) . 14_355
N3 Pd2 Cl2 89.27(15) 14_355 14_355
Cl2 Pd2 Cl2 175.45(11) . 14_355
N5 Pd3 N5 178.0(3) . 11_354
N5 Pd3 Cl3 88.97(15) . .
N5 Pd3 Cl3 90.97(15) 11_354 .
N5 Pd3 Cl3 90.98(15) . 11_354
N5 Pd3 Cl3 88.97(15) 11_354 11_354
Cl3 Pd3 Cl3 177.01(10) . 11_354
C1 N1 C5 120.4(6) . .
C1 N1 Pd1 123.1(5) . .
C5 N1 Pd1 116.4(5) . .
C7 N2 C6 122.1(6) . .
C7 N2 H2B 118.9 . .
C6 N2 H2B 118.9 . .
C8 N3 C12 118.7(7) . .
C8 N3 Pd2 126.0(5) . .
C12 N3 Pd2 115.2(5) . .
C14 N4 C13 120.0(7) . .
C14 N4 H4B 120.0 . .
C13 N4 H4B 120.0 . .
C15 N5 C19 120.1(6) . .
C15 N5 Pd3 124.8(5) . .
C19 N5 Pd3 115.0(5) . .
C21 N6 C20 122.9(8) . .
C21 N6 H6C 118.6 . .
C20 N6 H6C 118.6 . .
N1 C1 C2 121.7(7) . .
N1 C1 C6 116.0(6) . .
C2 C1 C6 122.1(8) . .
C1 C2 C3 119.5(9) . .
C1 C2 H2A 120.2 . .
C3 C2 H2A 120.2 . .
C2 C3 C4 118.6(9) . .
C2 C3 H3A 120.7 . .
C4 C3 H3A 120.7 . .
C5 C4 C3 120.8(8) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
N1 C5 C4 118.7(7) . .
N1 C5 H5A 120.6 . .
C4 C5 H5A 120.6 . .
N2 C6 C1 113.6(6) . .
N2 C6 H6A 108.8 . .
C1 C6 H6A 108.8 . .
N2 C6 H6B 108.8 . .
C1 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O1 C7 N2 122.9(7) . .
O1 C7 C22 118.5(7) . .
N2 C7 C22 118.5(7) . .
N3 C8 C9 122.2(7) . .
N3 C8 C13 114.3(6) . .
C9 C8 C13 123.4(7) . .
C10 C9 C8 120.4(9) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C9 C10 C11 118.4(10) . .
C9 C10 H10A 120.8 . .
C11 C10 H10A 120.8 . .
C10 C11 C12 120.7(9) . .
C10 C11 H11A 119.7 . .
C12 C11 H11A 119.7 . .
N3 C12 C11 119.6(8) . .
N3 C12 H12A 120.2 . .
C11 C12 H12A 120.2 . .
C8 C13 N4 113.3(6) . .
C8 C13 H13A 108.9 . .
N4 C13 H13A 108.9 . .
C8 C13 H13B 108.9 . .
N4 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
O2 C14 N4 123.4(8) . .
O2 C14 C24 122.7(8) . .
N4 C14 C24 113.8(8) . .
N5 C15 C16 120.1(7) . .
N5 C15 C20 116.2(7) . .
C16 C15 C20 123.6(7) . .
C17 C16 C15 123.5(8) . .
C17 C16 H16A 118.3 . .
C15 C16 H16A 118.3 . .
C16 C17 C18 115.7(8) . .
C16 C17 H17A 122.2 . .
C18 C17 H17A 122.2 . .
C19 C18 C17 119.9(7) . .
C19 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
N5 C19 C18 120.6(7) . .
N5 C19 H19A 119.7 . .
C18 C19 H19A 119.7 . .
N6 C20 C15 114.5(6) . .
N6 C20 H20A 108.6 . .
C15 C20 H20A 108.6 . .
N6 C20 H20B 108.6 . .
C15 C20 H20B 108.6 . .
H20A C20 H20B 107.6 . .
O3 C21 N6 125.5(9) . .
O3 C21 C26 118.2(10) . .
N6 C21 C26 116.3(9) . .
C23 C22 C27 119.8(6) . .
C23 C22 C7 122.7(7) . .
C27 C22 C7 117.5(6) . .
C22 C23 C24 120.5(6) . .
C22 C23 H23A 119.7 . .
C24 C23 H23A 119.7 . .
C25 C24 C23 118.4(6) . .
C25 C24 C14 124.6(7) . .
C23 C24 C14 116.9(7) . .
C24 C25 C26 120.8(7) . .
C24 C25 H25A 119.6 . .
C26 C25 H25A 119.6 . .
C27 C26 C25 120.2(7) . .
C27 C26 C21 122.2(7) . .
C25 C26 C21 117.6(7) . .
C26 C27 C22 120.3(6) . .
C26 C27 H27A 119.8 . .
C22 C27 H27A 119.8 . .
C28 S1 C29 99.1(9) . .
C28 S1 O10 123.7(8) . .
C29 S1 O10 112.2(6) . .
C28 S1' O10' 106.2(9) . .
C28 S1' C29 98.8(9) . .
O10' S1' C29 102.3(8) . .
O10' O10' S1' 154.4(6) 2_465 .
S1 C28 H28A 109.5 . .
S1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
S1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
S1' C28 H28D 109.5 . .
S1' C28 H28E 109.5 . .
H28D C28 H28E 109.5 . .
S1' C28 H28F 109.5 . .
H28D C28 H28F 109.5 . .
H28E C28 H28F 109.5 . .
S1 C29 H29A 109.5 . .
S1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
S1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
S1' C29 H29D 109.5 . .
S1' C29 H29E 109.5 . .
H29D C29 H29E 109.5 . .
S1' C29 H29F 109.5 . .
H29D C29 H29F 109.5 . .
H29E C29 H29F 109.5 . .
O11 S2 C31 112.8(9) . .
O11 S2 C30 106.3(12) . .
C31 S2 C30 91.3(14) . .
S2 C30 H30A 109.5 . .
S2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
S2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
S2 C31 H31A 109.5 . .
S2 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
S2 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.019(5) .
Pd1 N1 2.020(5) 8_554
Pd1 Cl1 2.2937(17) .
Pd1 Cl1 2.2938(17) 8_554
Pd2 N3 2.018(6) .
Pd2 N3 2.018(6) 14_355
Pd2 Cl2 2.2946(19) .
Pd2 Cl2 2.2947(19) 14_355
Pd3 N5 2.025(5) .
Pd3 N5 2.025(5) 11_354
Pd3 Cl3 2.2942(18) .
Pd3 Cl3 2.2942(18) 11_354
O1 C7 1.234(8) .
O2 C14 1.201(9) .
O3 C21 1.277(11) .
N1 C1 1.352(8) .
N1 C5 1.359(8) .
N2 C7 1.316(8) .
N2 C6 1.456(8) .
N2 H2B 0.8800 .
N3 C8 1.272(8) .
N3 C12 1.349(8) .
N4 C14 1.298(9) .
N4 C13 1.534(8) .
N4 H4B 0.8800 .
N5 C15 1.322(8) .
N5 C19 1.344(7) .
N6 C21 1.280(11) .
N6 C20 1.447(8) .
N6 H6C 0.8800 .
C1 C2 1.364(9) .
C1 C6 1.498(9) .
C2 C3 1.374(12) .
C2 H2A 0.9500 .
C3 C4 1.390(12) .
C3 H3A 0.9500 .
C4 C5 1.389(10) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C22 1.495(9) .
C8 C9 1.363(10) .
C8 C13 1.507(9) .
C9 C10 1.313(11) .
C9 H9A 0.9500 .
C10 C11 1.326(11) .
C10 H10A 0.9500 .
C11 C12 1.363(11) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C24 1.516(10) .
C15 C16 1.361(9) .
C15 C20 1.501(10) .
C16 C17 1.336(10) .
C16 H16A 0.9500 .
C17 C18 1.416(10) .
C17 H17A 0.9500 .
C18 C19 1.369(9) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.523(10) .
C22 C23 1.353(8) .
C22 C27 1.407(8) .
C23 C24 1.430(9) .
C23 H23A 0.9500 .
C24 C25 1.348(9) .
C25 C26 1.416(9) .
C25 H25A 0.9500 .
C26 C27 1.338(9) .
C27 H27A 0.9500 .
S1 C28 1.579(14) .
S1 C29 1.734(12) .
S1 O10 1.938(18) .
S1' C28 1.445(18) .
S1' O10' 1.556(4) .
S1' C29 1.859(16) .
O10' O10' 1.377(17) 2_465
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28 H28D 0.9800 .
C28 H28E 0.9800 .
C28 H28F 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C29 H29D 0.9800 .
C29 H29E 0.9800 .
C29 H29F 0.9800 .
S2 O11 1.535(3) .
S2 C31 1.753(4) .
S2 C30 2.101(5) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.010 -0.004 23134 6870 ' '
