#------------------------------------------------------------------------------
#$Date: 2019-06-21 10:03:36 +0300 (Fri, 21 Jun 2019) $
#$Revision: 216445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551824.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_1551824
loop_
_publ_author_name
'Tanya K. Ronson'
'Julie Fisher'
'Lindsay P. Harding'
'Pierre J. Rizkallah'
'John E. Warren'
'Michaele J. Hardie'
_publ_section_title
;
 Stellated polyhedral assembly of a topologically complicated Pd4L4
 'Solomon cube'
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              212
_journal_page_last               216
_journal_paper_doi               10.1038/nchem.213
_journal_volume                  1
_journal_year                    2009
_chemical_formula_sum            'C252 H220 N20 O68 Pd4 S6'
_chemical_formula_weight         5234.44
_chemical_name_systematic
; 
 diaquodinitrotetra{tris[3-(3-pyridyl)benzoyl]cyclotriguaiacylene}
 tetrapalladium(II) nitrate dimethylsulfoxide solvate
;
_space_group_IT_number           222
_space_group_name_Hall           '-P 4a 2bc 3'
_space_group_name_H-M_alt        'P n -3 n :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   46.241(2)
_cell_length_b                   46.241(2)
_cell_length_c                   46.241(2)
_cell_measurement_temperature    150(2)
_cell_volume                     98874(7)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'APEXII (Bruker, 2004)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 16.2SMX'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69390
_diffrn_reflns_av_R_equivalents  0.1549
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            469633
_diffrn_reflns_theta_full        20.48
_diffrn_reflns_theta_max         20.48
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             32352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.925
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.1189
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2772
_refine_ls_wR_factor_ref         0.2839
_reflns_number_gt                7999
_reflns_number_total             8855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.213-s2.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

The following automatic conversions were performed:

data name '__diffrn_radiation_type' was replaced with
'_diffrn_radiation_type'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        98872(8)
_cod_original_sg_symbol_H-M      Pn-3n
_cod_database_code               1551824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x, -z+1/2, y'
'x, -y+1/2, -z+1/2'
'x, z, -y+1/2'
'z, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x'
'z, x, y'
'y, z, x'
'-y+1/2, -z+1/2, x'
'z, -x+1/2, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'z, -y+1/2, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x, z-1/2, -y'
'-x, y-1/2, z-1/2'
'-x, -z, y-1/2'
'-z, -y, x-1/2'
'x-1/2, -y, z-1/2'
'z-1/2, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y-1/2, z-1/2, -x'
'-z, x-1/2, y-1/2'
'y-1/2, -z, x-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, z-1/2, x-1/2'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-z, y-1/2, -x'
'z-1/2, y-1/2, x-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.01897(2) 1.158417(16) 0.149480(17) 0.0996(4) Uani 1 1 d . . .
O1 O -0.05489(15) 1.09184(16) 0.04081(14) 0.101(2) Uani 1 1 d . . .
O2 O -0.07343(15) 1.14279(19) 0.02077(14) 0.110(2) Uani 1 1 d . . .
O3 O -0.05639(15) 1.08385(15) -0.00713(16) 0.103(2) Uani 1 1 d . . .
O4 O -0.14315(15) 1.21257(14) 0.12478(14) 0.0932(18) Uani 1 1 d . . .
O5 O -0.16467(16) 1.18919(15) 0.17218(16) 0.110(2) Uani 1 1 d . . .
O6 O -0.10217(14) 1.19341(13) 0.14372(12) 0.0853(17) Uani 1 1 d . . .
O7 O -0.07537(13) 1.08817(13) 0.17943(13) 0.0816(16) Uani 1 1 d . . .
O8 O -0.08656(15) 1.03014(14) 0.15495(13) 0.0889(18) Uani 1 1 d . . .
O9 O -0.11444(13) 1.06327(13) 0.19404(12) 0.0835(16) Uani 1 1 d . . .
N1 N 0.0407(2) 1.14674(17) 0.11349(17) 0.091(2) Uani 1 1 d . A .
N2 N -0.0017(3) 1.31377(18) 0.17070(18) 0.098(3) Uani 1 1 d . . .
N3 N 0.01386(19) 1.13260(16) 0.30192(15) 0.084(2) Uani 1 1 d . . .
C1 C -0.14918(19) 1.0650(2) 0.07636(18) 0.088(3) Uani 1 1 d . . .
H1A H -0.1457 1.0461 0.0668 0.106 Uiso 1 1 calc R . .
H1B H -0.1699 1.0699 0.0740 0.106 Uiso 1 1 calc R . .
C2 C -0.1311(2) 1.0876(2) 0.06223(17) 0.082(3) Uani 1 1 d . . .
C3 C -0.1028(2) 1.0789(2) 0.05518(18) 0.082(2) Uani 1 1 d . . .
H3 H -0.0968 1.0595 0.0588 0.098 Uiso 1 1 calc R . .
C4 C -0.0839(2) 1.0979(3) 0.0433(2) 0.089(3) Uani 1 1 d . . .
C5 C -0.0936(2) 1.1255(3) 0.03461(18) 0.088(3) Uani 1 1 d . . .
C6 C -0.1213(2) 1.1341(2) 0.04197(18) 0.082(2) Uani 1 1 d . . .
H6 H -0.1277 1.1529 0.0368 0.098 Uiso 1 1 calc R . .
C7 C -0.13974(19) 1.1160(2) 0.05658(18) 0.072(2) Uani 1 1 d . . .
C8 C -0.1688(2) 1.1272(2) 0.06640(19) 0.088(3) Uani 1 1 d . . .
H8A H -0.1761 1.1413 0.0520 0.106 Uiso 1 1 calc R . .
H8B H -0.1827 1.1110 0.0673 0.106 Uiso 1 1 calc R . .
C9 C -0.16719(17) 1.1416(2) 0.0955(2) 0.082(3) Uani 1 1 d . . .
C10 C -0.15539(17) 1.1701(2) 0.0978(2) 0.077(2) Uani 1 1 d . . .
H10 H -0.1482 1.1793 0.0809 0.093 Uiso 1 1 calc R . .
C11 C -0.15425(19) 1.1841(2) 0.1232(2) 0.082(3) Uani 1 1 d . . .
C12 C -0.1650(2) 1.1719(2) 0.1481(2) 0.085(3) Uani 1 1 d . . .
C13 C -0.1756(2) 1.1447(2) 0.1470(2) 0.084(3) Uani 1 1 d . . .
H13 H -0.1829 1.1361 0.1641 0.101 Uiso 1 1 calc R . .
C14 C -0.17613(18) 1.1291(2) 0.1218(2) 0.080(2) Uani 1 1 d . . .
C15 C -0.1844(2) 1.0966(2) 0.1231(2) 0.094(3) Uani 1 1 d . . .
H15A H -0.1990 1.0936 0.1384 0.113 Uiso 1 1 calc R . .
H15B H -0.1930 1.0907 0.1044 0.113 Uiso 1 1 calc R . .
C16 C -0.15765(18) 1.07795(18) 0.1294(2) 0.080(2) Uani 1 1 d . . .
C17 C -0.1473(2) 1.07740(19) 0.1583(2) 0.079(2) Uani 1 1 d . . .
H17 H -0.1575 1.0876 0.1730 0.095 Uiso 1 1 calc R . .
C18 C -0.1235(2) 1.0627(2) 0.1650(2) 0.075(2) Uani 1 1 d . . .
C19 C -0.1094(2) 1.0453(2) 0.1455(2) 0.077(2) Uani 1 1 d . . .
C20 C -0.1193(2) 1.04600(18) 0.1174(2) 0.077(2) Uani 1 1 d . . .
H20 H -0.1096 1.0343 0.1035 0.093 Uiso 1 1 calc R . .
C21 C -0.1422(2) 1.0625(2) 0.1084(2) 0.081(2) Uani 1 1 d . . .
C22 C -0.0430(2) 1.0889(2) 0.0143(3) 0.097(3) Uani 1 1 d . . .
C23 C -0.0119(2) 1.0915(2) 0.0167(2) 0.087(3) Uani 1 1 d . . .
C24 C 0.0012(2) 1.10670(19) 0.0401(2) 0.086(3) Uani 1 1 d . . .
H24 H -0.0107 1.1157 0.0542 0.103 Uiso 1 1 calc R . .
C25 C 0.0311(2) 1.1085(2) 0.0426(2) 0.084(3) Uani 1 1 d . . .
C26 C 0.0477(2) 1.0945(2) 0.0216(3) 0.100(3) Uani 1 1 d . . .
H26 H 0.0682 1.0946 0.0234 0.120 Uiso 1 1 calc R . .
C27 C 0.0356(3) 1.0806(2) -0.0013(3) 0.108(3) Uani 1 1 d . . .
H27 H 0.0477 1.0720 -0.0155 0.130 Uiso 1 1 calc R . .
C28 C 0.0060(2) 1.07887(19) -0.0043(2) 0.091(3) Uani 1 1 d . . .
H28 H -0.0022 1.0692 -0.0204 0.109 Uiso 1 1 calc R . .
C29 C 0.0450(2) 1.1248(2) 0.0675(2) 0.086(3) Uani 1 1 d . A .
C30 C 0.0735(2) 1.1321(2) 0.0680(3) 0.107(3) Uani 1 1 d . . .
H30 H 0.0852 1.1270 0.0518 0.128 Uiso 1 1 calc R . .
C31 C 0.0865(2) 1.1465(3) 0.0907(3) 0.122(4) Uani 1 1 d . A .
H31 H 0.1064 1.1515 0.0905 0.147 Uiso 1 1 calc R . .
C32 C 0.0690(3) 1.1530(2) 0.1132(2) 0.106(3) Uani 1 1 d . . .
H32 H 0.0772 1.1624 0.1295 0.127 Uiso 1 1 calc R A .
C33 C 0.0290(2) 1.13309(19) 0.0911(2) 0.083(3) Uani 1 1 d . . .
H33 H 0.0089 1.1289 0.0915 0.100 Uiso 1 1 calc R A .
C34 C -0.1170(2) 1.2136(2) 0.13807(19) 0.078(2) Uani 1 1 d . . .
C35 C -0.1093(2) 1.2441(2) 0.14331(18) 0.082(3) Uani 1 1 d . . .
C36 C -0.1265(2) 1.2679(2) 0.13749(19) 0.092(3) Uani 1 1 d . . .
H36 H -0.1451 1.2653 0.1292 0.111 Uiso 1 1 calc R . .
C37 C -0.1167(3) 1.2958(2) 0.1438(2) 0.106(3) Uani 1 1 d . . .
H37 H -0.1289 1.3119 0.1396 0.127 Uiso 1 1 calc R . .
C38 C -0.0905(3) 1.3007(2) 0.1554(2) 0.091(3) Uani 1 1 d . . .
H38 H -0.0846 1.3198 0.1599 0.109 Uiso 1 1 calc R . .
C39 C -0.0721(2) 1.2776(2) 0.16100(18) 0.080(3) Uani 1 1 d . . .
C40 C -0.0817(2) 1.24972(18) 0.15499(18) 0.081(3) Uani 1 1 d . . .
H40 H -0.0691 1.2339 0.1589 0.097 Uiso 1 1 calc R . .
C41 C -0.0434(2) 1.28255(19) 0.1714(2) 0.085(3) Uani 1 1 d . . .
C42 C -0.0280(3) 1.2641(2) 0.1901(2) 0.094(3) Uani 1 1 d . . .
H42 H -0.0370 1.2470 0.1971 0.112 Uiso 1 1 calc R . .
C43 C -0.0004(3) 1.2704(2) 0.1985(2) 0.110(3) Uani 1 1 d . . .
H43 H 0.0097 1.2577 0.2110 0.133 Uiso 1 1 calc R . .
C44 C 0.0132(3) 1.2961(3) 0.1883(2) 0.112(4) Uani 1 1 d . . .
H44 H 0.0324 1.3007 0.1938 0.134 Uiso 1 1 calc R . .
C45 C -0.0278(3) 1.3076(2) 0.1625(2) 0.090(3) Uani 1 1 d . . .
H45 H -0.0371 1.3207 0.1496 0.109 Uiso 1 1 calc R . .
C46 C -0.0895(2) 1.07707(19) 0.1984(2) 0.072(2) Uani 1 1 d . . .
C47 C -0.08083(19) 1.07808(18) 0.22957(18) 0.071(2) Uani 1 1 d . . .
C48 C -0.0987(2) 1.06916(19) 0.2512(2) 0.085(3) Uani 1 1 d . . .
H48 H -0.1173 1.0616 0.2469 0.102 Uiso 1 1 calc R . .
C49 C -0.0896(2) 1.0712(2) 0.2790(2) 0.088(3) Uani 1 1 d . . .
H49 H -0.1019 1.0646 0.2941 0.106 Uiso 1 1 calc R . .
C50 C -0.0627(2) 1.08281(18) 0.28589(19) 0.081(3) Uani 1 1 d . . .
H50 H -0.0568 1.0843 0.3055 0.097 Uiso 1 1 calc R . .
C51 C -0.0443(2) 1.09233(19) 0.26392(19) 0.076(2) Uani 1 1 d . . .
C52 C -0.0544(2) 1.08958(18) 0.23517(17) 0.075(2) Uani 1 1 d . . .
H52 H -0.0426 1.0959 0.2196 0.090 Uiso 1 1 calc R . .
C53 C -0.0166(2) 1.1060(2) 0.2698(2) 0.085(3) Uani 1 1 d . . .
C54 C 0.0061(3) 1.1078(3) 0.2491(2) 0.139(5) Uani 1 1 d . . .
H54 H 0.0039 1.0983 0.2310 0.167 Uiso 1 1 calc R . .
C55 C 0.0311(3) 1.1231(4) 0.2547(3) 0.163(6) Uani 1 1 d . . .
H55 H 0.0453 1.1257 0.2401 0.196 Uiso 1 1 calc R . .
C56 C 0.0349(2) 1.1344(3) 0.2816(3) 0.140(5) Uani 1 1 d . . .
H56 H 0.0526 1.1437 0.2862 0.168 Uiso 1 1 calc R . .
C57 C -0.0111(2) 1.11947(19) 0.2957(2) 0.078(2) Uani 1 1 d . . .
H57 H -0.0259 1.1195 0.3100 0.093 Uiso 1 1 calc R . .
C58 C -0.0834(3) 1.1698(2) 0.0098(2) 0.112(4) Uani 1 1 d . . .
H58A H -0.1008 1.1667 -0.0019 0.168 Uiso 1 1 calc R . .
H58B H -0.0682 1.1785 -0.0022 0.168 Uiso 1 1 calc R . .
H58C H -0.0879 1.1827 0.0260 0.168 Uiso 1 1 calc R . .
C59 C -0.1825(3) 1.1809(3) 0.1959(3) 0.129(4) Uani 1 1 d . . .
H59A H -0.1809 1.1600 0.1990 0.193 Uiso 1 1 calc R . .
H59B H -0.2026 1.1859 0.1918 0.193 Uiso 1 1 calc R . .
H59C H -0.1761 1.1911 0.2134 0.193 Uiso 1 1 calc R . .
C60 C -0.0712(2) 1.0124(2) 0.1346(2) 0.098(3) Uani 1 1 d . . .
H60A H -0.0841 0.9973 0.1274 0.147 Uiso 1 1 calc R . .
H60B H -0.0545 1.0036 0.1442 0.147 Uiso 1 1 calc R . .
H60C H -0.0646 1.0244 0.1184 0.147 Uiso 1 1 calc R . .
S101 S -0.05327(5) 1.12674(5) 0.12509(5) 0.0775(7) Uani 1 1 d . . .
O101 O -0.03908(13) 1.14312(12) 0.10111(15) 0.102(2) Uani 1 1 d . . .
C101 C -0.04667(18) 1.08950(16) 0.11768(17) 0.072(2) Uani 1 1 d . . .
H10A H -0.0261 1.0853 0.1204 0.108 Uiso 1 1 calc R . .
H10B H -0.0522 1.0852 0.0977 0.108 Uiso 1 1 calc R . .
H10C H -0.0581 1.0775 0.1309 0.108 Uiso 1 1 calc R . .
C102 C -0.09110(17) 1.12716(18) 0.11809(17) 0.077(2) Uani 1 1 d . . .
H10D H -0.0987 1.1467 0.1213 0.115 Uiso 1 1 calc R . .
H10E H -0.1008 1.1136 0.1311 0.115 Uiso 1 1 calc R . .
H10F H -0.0946 1.1214 0.0980 0.115 Uiso 1 1 calc R . .
S102 S -0.00179(19) 1.0048(2) 0.1761(2) 0.162(3) Uani 0.50 1 d P . .
O102 O -0.0200(5) 0.9804(4) 0.1898(6) 0.198(9) Uani 0.50 1 d P . .
C103 C -0.0099(6) 1.0349(7) 0.1880(12) 0.28(3) Uani 0.50 1 d P . .
H10G H -0.0288 1.0406 0.1805 0.421 Uiso 0.50 1 calc PR . .
H10H H 0.0047 1.0490 0.1820 0.421 Uiso 0.50 1 calc PR . .
H10I H -0.0107 1.0341 0.2092 0.421 Uiso 0.50 1 calc PR . .
C104 C 0.0332(4) 1.0042(6) 0.1904(5) 0.133(9) Uani 0.50 1 d P . .
H10J H 0.0424 0.9856 0.1858 0.199 Uiso 0.50 1 calc PR . .
H10K H 0.0323 1.0065 0.2114 0.199 Uiso 0.50 1 calc PR . .
H10L H 0.0445 1.0199 0.1820 0.199 Uiso 0.50 1 calc PR . .
O12 O 0.0429(4) 1.1231(4) 0.1828(4) 0.134(7) Uani 0.50 1 d PD A 1
N10 N 0.0291(4) 1.1053(3) 0.1772(4) 0.095(6) Uani 0.50 1 d PD A 1
O11 O 0.0304(5) 1.0840(3) 0.1873(3) 0.178(10) Uani 0.50 1 d PD A 1
O10 O 0.0119(2) 1.1107(2) 0.1627(3) 0.168(5) Uani 0.50 1 d PD A 1
O13 O 0.0119(2) 1.1107(2) 0.1627(3) 0.168(5) Uani 0.50 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
N3 Pd1 N1 89.0(3) 5_564 .
N3 Pd1 N2 90.8(3) 5_564 7_566
N1 Pd1 N2 178.1(5) . 7_566
N3 Pd1 O10 163.3(4) 5_564 .
N1 Pd1 O10 92.0(3) . .
N2 Pd1 O10 88.7(4) 7_566 .
N3 Pd1 O12 152.6(5) 5_564 .
N1 Pd1 O12 96.5(5) . .
N2 Pd1 O12 82.9(5) 7_566 .
O10 Pd1 O12 43.7(5) . .
C22 O1 C4 119.5(7) . .
C5 O2 C58 116.9(9) . .
C34 O4 C11 112.3(7) . .
C12 O5 C59 117.6(9) . .
C19 O8 C60 118.4(7) . .
C46 O9 C18 114.4(7) . .
C33 N1 C32 119.6(8) . .
C33 N1 Pd1 124.4(8) . .
C32 N1 Pd1 116.0(8) . .
C45 N2 C44 121.5(9) . .
C45 N2 Pd1 122.7(8) . 5_564
C44 N2 Pd1 115.9(9) . 5_564
C57 N3 C56 119.9(8) . .
C57 N3 Pd1 118.4(7) . 7_566
C56 N3 Pd1 121.7(8) . 7_566
C2 C1 C21 111.1(7) . .
C2 C1 H1A 109.4 . .
C21 C1 H1A 109.4 . .
C2 C1 H1B 109.4 . .
C21 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
C7 C2 C3 119.5(8) . .
C7 C2 C1 125.6(9) . .
C3 C2 C1 114.9(10) . .
C4 C3 C2 120.3(10) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 O1 121.8(10) . .
C3 C4 C5 120.0(10) . .
O1 C4 C5 118.1(10) . .
O2 C5 C6 124.9(11) . .
O2 C5 C4 116.1(10) . .
C6 C5 C4 118.8(10) . .
C7 C6 C5 121.3(9) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C2 119.3(8) . .
C6 C7 C8 119.3(9) . .
C2 C7 C8 121.5(8) . .
C9 C8 C7 112.2(7) . .
C9 C8 H8A 109.2 . .
C7 C8 H8A 109.2 . .
C9 C8 H8B 109.2 . .
C7 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C14 C9 C10 115.4(9) . .
C14 C9 C8 125.3(9) . .
C10 C9 C8 119.3(9) . .
C11 C10 C9 121.5(9) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C12 121.4(10) . .
C10 C11 O4 120.4(10) . .
C12 C11 O4 118.0(9) . .
C13 C12 O5 125.4(10) . .
C13 C12 C11 118.6(9) . .
O5 C12 C11 116.0(10) . .
C12 C13 C14 122.1(9) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C13 C14 C9 120.7(9) . .
C13 C14 C15 118.9(9) . .
C9 C14 C15 120.2(9) . .
C16 C15 C14 110.7(7) . .
C16 C15 H15A 109.5 . .
C14 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
C21 C16 C17 118.2(8) . .
C21 C16 C15 124.3(9) . .
C17 C16 C15 117.4(9) . .
C18 C17 C16 120.3(9) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 122.9(9) . .
C17 C18 O9 117.1(9) . .
C19 C18 O9 119.7(9) . .
O8 C19 C18 118.0(8) . .
O8 C19 C20 125.3(10) . .
C18 C19 C20 116.6(9) . .
C21 C20 C19 123.8(9) . .
C21 C20 H20 118.1 . .
C19 C20 H20 118.1 . .
C20 C21 C16 117.7(9) . .
C20 C21 C1 120.3(9) . .
C16 C21 C1 121.9(9) . .
O3 C22 O1 124.4(9) . .
O3 C22 C23 126.7(11) . .
O1 C22 C23 108.8(10) . .
C28 C23 C24 118.7(9) . .
C28 C23 C22 119.7(10) . .
C24 C23 C22 121.6(10) . .
C25 C24 C23 121.0(9) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C24 C25 C26 117.5(10) . .
C24 C25 C29 120.9(8) . .
C26 C25 C29 121.6(9) . .
C27 C26 C25 122.3(10) . .
C27 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
C26 C27 C28 121.0(10) . .
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C27 C28 C23 119.5(10) . .
C27 C28 H28 120.2 . .
C23 C28 H28 120.2 . .
C30 C29 C33 116.1(10) . .
C30 C29 C25 123.1(9) . .
C33 C29 C25 120.8(9) . .
C29 C30 C31 123.5(10) . .
C29 C30 H30 118.2 . .
C31 C30 H30 118.2 . .
C32 C31 C30 115.8(11) . .
C32 C31 H31 122.1 . .
C30 C31 H31 122.1 . .
N1 C32 C31 122.9(10) . .
N1 C32 H32 118.6 . .
C31 C32 H32 118.6 . .
N1 C33 C29 122.0(10) . .
N1 C33 H33 119.0 . .
C29 C33 H33 119.0 . .
O6 C34 O4 125.9(8) . .
O6 C34 C35 125.0(10) . .
O4 C34 C35 109.1(9) . .
C36 C35 C40 116.5(9) . .
C36 C35 C34 126.0(10) . .
C40 C35 C34 117.5(9) . .
C37 C36 C35 120.5(10) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C38 C37 C36 121.9(10) . .
C38 C37 H37 119.0 . .
C36 C37 H37 119.0 . .
C37 C38 C39 120.0(10) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 C40 118.7(10) . .
C38 C39 C41 120.6(9) . .
C40 C39 C41 120.6(10) . .
C39 C40 C35 122.4(9) . .
C39 C40 H40 118.8 . .
C35 C40 H40 118.8 . .
C42 C41 C45 114.6(10) . .
C42 C41 C39 125.2(9) . .
C45 C41 C39 120.2(10) . .
C43 C42 C41 121.0(10) . .
C43 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
C42 C43 C44 119.7(11) . .
C42 C43 H43 120.1 . .
C44 C43 H43 120.1 . .
N2 C44 C43 118.8(11) . .
N2 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
N2 C45 C41 124.3(10) . .
N2 C45 H45 117.8 . .
C41 C45 H45 117.8 . .
O7 C46 O9 124.0(8) . .
O7 C46 C47 122.9(8) . .
O9 C46 C47 113.1(8) . .
C52 C47 C48 121.6(8) . .
C52 C47 C46 115.9(8) . .
C48 C47 C46 122.4(9) . .
C47 C48 C49 119.2(9) . .
C47 C48 H48 120.4 . .
C49 C48 H48 120.4 . .
C48 C49 C50 121.3(9) . .
C48 C49 H49 119.3 . .
C50 C49 H49 119.3 . .
C49 C50 C51 120.1(8) . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C50 C51 C52 116.8(9) . .
C50 C51 C53 122.5(9) . .
C52 C51 C53 120.6(8) . .
C47 C52 C51 120.9(8) . .
C47 C52 H52 119.5 . .
C51 C52 H52 119.5 . .
C57 C53 C54 115.1(10) . .
C57 C53 C51 121.6(9) . .
C54 C53 C51 123.2(9) . .
C55 C54 C53 121.5(10) . .
C55 C54 H54 119.3 . .
C53 C54 H54 119.3 . .
C56 C55 C54 118.3(11) . .
C56 C55 H55 120.8 . .
C54 C55 H55 120.8 . .
N3 C56 C55 121.2(11) . .
N3 C56 H56 119.4 . .
C55 C56 H56 119.4 . .
N3 C57 C53 123.7(9) . .
N3 C57 H57 118.1 . .
C53 C57 H57 118.1 . .
O2 C58 H58A 109.5 . .
O2 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O2 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O5 C59 H59A 109.5 . .
O5 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
O5 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O8 C60 H60A 109.5 . .
O8 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
O8 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O101 S101 C101 105.8(4) . .
O101 S101 C102 106.9(4) . .
C101 S101 C102 98.3(4) . .
S101 C101 H10A 109.5 . .
S101 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
S101 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
S101 C102 H10D 109.5 . .
S101 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
S101 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
C103 S102 O102 112.3(18) . .
C103 S102 C104 96.0(18) . .
O102 S102 C104 109.7(13) . .
S102 C103 H10G 109.5 . .
S102 C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
S102 C103 H10I 109.5 . .
H10G C103 H10I 109.5 . .
H10H C103 H10I 109.5 . .
S102 C104 H10J 109.5 . .
S102 C104 H10K 109.5 . .
H10J C104 H10K 109.5 . .
S102 C104 H10L 109.5 . .
H10J C104 H10L 109.5 . .
H10K C104 H10L 109.5 . .
N10 O12 O10 32.7(8) . .
N10 O12 Pd1 95.1(11) . .
O10 O12 Pd1 62.5(5) . .
O10 N10 O12 114.5(14) . .
O10 N10 O11 121.2(15) . .
O12 N10 O11 123.9(16) . .
N10 O10 O12 32.7(8) . .
N10 O10 Pd1 106.4(10) . .
O12 O10 Pd1 73.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N3 2.007(7) 5_564
Pd1 N1 2.019(8) .
Pd1 N2 2.032(8) 7_566
Pd1 O10 2.313(11) .
Pd1 O12 2.504(17) .
O1 C22 1.351(12) .
O1 C4 1.377(11) .
O2 C5 1.384(11) .
O2 C58 1.423(12) .
O3 C22 1.189(11) .
O4 C34 1.356(11) .
O4 C11 1.415(11) .
O5 C12 1.369(10) .
O5 C59 1.425(12) .
O6 C34 1.190(10) .
O7 C46 1.208(9) .
O8 C19 1.342(10) .
O8 C60 1.434(10) .
O9 C46 1.334(10) .
O9 C18 1.409(10) .
N1 C33 1.328(11) .
N1 C32 1.340(13) .
N2 C45 1.293(12) .
N2 C44 1.342(14) .
N2 Pd1 2.032(8) 5_564
N3 C57 1.334(11) .
N3 C56 1.356(13) .
N3 Pd1 2.007(7) 7_566
C1 C2 1.490(12) .
C1 C21 1.520(12) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.395(12) .
C2 C3 1.410(12) .
C3 C4 1.355(13) .
C3 H3 0.9500 .
C4 C5 1.410(13) .
C5 C6 1.385(12) .
C6 C7 1.373(12) .
C6 H6 0.9500 .
C7 C8 1.512(12) .
C8 C9 1.504(12) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.407(12) .
C9 C10 1.430(12) .
C10 C11 1.346(12) .
C10 H10 0.9500 .
C11 C12 1.373(13) .
C12 C13 1.353(13) .
C13 C14 1.369(12) .
C13 H13 0.9500 .
C14 C15 1.548(12) .
C15 C16 1.537(12) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C21 1.403(12) .
C16 C17 1.420(12) .
C17 C18 1.330(11) .
C17 H17 0.9500 .
C18 C19 1.370(12) .
C19 C20 1.376(12) .
C20 C21 1.372(12) .
C20 H20 0.9500 .
C22 C23 1.449(13) .
C23 C28 1.406(12) .
C23 C24 1.422(13) .
C24 C25 1.392(12) .
C24 H24 0.9500 .
C25 C26 1.397(12) .
C25 C29 1.519(13) .
C26 C27 1.359(14) .
C26 H26 0.9500 .
C27 C28 1.377(13) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.361(13) .
C29 C33 1.376(12) .
C30 C31 1.379(14) .
C30 H30 0.9500 .
C31 C32 1.350(14) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.472(12) .
C35 C36 1.388(12) .
C35 C40 1.409(13) .
C36 C37 1.398(13) .
C36 H36 0.9500 .
C37 C38 1.341(14) .
C37 H37 0.9500 .
C38 C39 1.388(13) .
C38 H38 0.9500 .
C39 C40 1.391(12) .
C39 C41 1.433(13) .
C40 H40 0.9500 .
C41 C42 1.409(13) .
C41 C45 1.426(13) .
C42 C43 1.364(14) .
C42 H42 0.9500 .
C43 C44 1.426(15) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.495(12) .
C47 C52 1.356(11) .
C47 C48 1.362(11) .
C48 C49 1.357(12) .
C48 H48 0.9500 .
C49 C50 1.392(12) .
C49 H49 0.9500 .
C50 C51 1.397(12) .
C50 H50 0.9500 .
C51 C52 1.416(11) .
C51 C53 1.454(12) .
C52 H52 0.9500 .
C53 C57 1.372(12) .
C53 C54 1.422(14) .
C54 C55 1.381(16) .
C54 H54 0.9500 .
C55 C56 1.361(15) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
S101 O101 1.494(6) .
S101 C101 1.782(8) .
S101 C102 1.779(8) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
S102 C103 1.54(3) .
S102 O102 1.54(2) .
S102 C104 1.75(2) .
C103 H10G 0.9800 .
C103 H10H 0.9800 .
C103 H10I 0.9800 .
C104 H10J 0.9800 .
C104 H10K 0.9800 .
C104 H10L 0.9800 .
O12 N10 1.070(13) .
O12 O10 1.800(17) .
N10 O10 1.069(13) .
N10 O11 1.091(14) .
