#------------------------------------------------------------------------------
#$Date: 2016-02-04 14:06:55 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175843 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/87/7118707.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_7118707
loop_
_publ_author_name
'Teo, Jesse M.'
'Coghlan, Campbell J.'
'Evans, Jack D.'
'Tsivion, Ehud'
'Head-Gordon, Martin'
'Sumby, Christopher J.'
'Doonan, Christian J.'
_publ_section_title
;
 Hetero-bimetallic metal-organic polyhedra.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              276
_journal_page_last               279
_journal_paper_doi               10.1039/c5cc08336b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C288 H288 O108 Pd12 Zn12'
_chemical_formula_sum            'C288 H288 O108 Pd12 Zn12'
_chemical_formula_weight         7538.41
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.935(4)
_cell_length_b                   28.935(4)
_cell_length_c                   41.164(8)
_cell_measurement_temperature    100(2)
_cell_volume                     34464(10)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.452
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_laue_measured_fraction_full 0.452
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            132083
_diffrn_reflns_point_group_measured_fraction_full 0.452
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         20.739
_diffrn_reflns_theta_min         0.989
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.726
_exptl_crystal_description       Prism
_exptl_crystal_F_000             7584
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         9079
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1379P)²+89.8662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7333
_reflns_number_total             9079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc08336b2.cif
_cod_data_source_block           I
_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/current/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 
;
_cod_original_cell_volume        34464(12)
_cod_database_code               7118707
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+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
Pd2 Pd 0.71772(3) 0.02507(3) 0.0000 0.0975(4) Uani 0.75 2 d S T P A 1
Pd1 Pd 0.84576(3) -0.12857(2) 0.14099(2) 0.1052(3) Uani 0.75 1 d . . P B 1
Zn2 Zn 0.62958(5) 0.03297(5) 0.0000 0.1118(4) Uani 0.75 2 d S T P A 1
Pd1' Pd 0.79761(3) -0.16835(3) 0.18494(2) 0.1211(4) Uani 0.25 1 d . . P B 2
O8 O 0.92611(18) -0.28051(18) 0.03479(12) 0.1012(15) Uani 1 1 d . . . . .
O10 O 0.90217(19) -0.14500(19) 0.16586(13) 0.1166(17) Uani 1 1 d . . . . .
O12 O 1.06943(17) -0.16042(19) 0.16621(13) 0.1084(16) Uani 1 1 d . . . . .
O2 O 0.78718(19) -0.11382(18) 0.11790(13) 0.1073(16) Uani 1 1 d . . . . .
C8 C 0.6711(4) -0.0327(3) 0.0449(2) 0.116(3) Uani 1 1 d . . . . .
O6 O 0.85025(18) -0.18844(19) 0.11778(12) 0.1054(15) Uani 1 1 d . . . . .
C9 C 0.8301(3) -0.2246(3) 0.1309(3) 0.119(3) Uani 1 1 d . . . . .
C16 C 0.9089(3) -0.3177(3) 0.0451(2) 0.106(2) Uani 1 1 d . . . . .
C1 C 0.7490(4) -0.1258(3) 0.1301(2) 0.115(3) Uani 1 1 d . . . . .
O4 O 0.71153(18) -0.02253(18) 0.03417(13) 0.1050(15) Uani 1 1 d . . . . .
C24 C 1.0697(3) -0.1839(3) 0.1925(2) 0.119(3) Uani 1 1 d . . . . .
O7 O 0.9185(2) -0.35775(19) 0.03501(15) 0.1248(19) Uani 1 1 d . . . . .
C17 C 0.8985(3) -0.1677(3) 0.1921(2) 0.120(3) Uani 1 1 d . . . . .
C7 C 0.7083(3) -0.0824(3) 0.0866(2) 0.118(3) Uani 1 1 d . . . . .
H7 H 0.7375 -0.0720 0.0790 0.142 Uiso 1 1 calc R U . . .
O5 O 0.8072(2) -0.2238(2) 0.15679(15) 0.131(2) Uani 1 1 d . . . . .
O3 O 0.63385(18) -0.0164(2) 0.03372(16) 0.127(2) Uani 1 1 d . . . . .
O1 O 0.74404(19) -0.1497(2) 0.15605(15) 0.1234(19) Uani 1 1 d . . . . .
C6 C 0.6697(3) -0.0675(3) 0.0715(2) 0.120(3) Uani 1 1 d . . . . .
C15 C 0.8666(3) -0.2717(3) 0.0866(2) 0.114(3) Uani 1 1 d . . . . .
H15 H 0.8812 -0.2445 0.0788 0.137 Uiso 1 1 calc R U . . .
O11 O 1.1039(2) -0.2029(2) 0.20536(15) 0.131(2) Uani 1 1 d . . . . .
O15 O 0.5571(3) 0.0386(4) 0.0000 0.129(4) Uani 0.75 2 d S T P A 1
C18 C 0.9411(3) -0.1814(4) 0.2081(2) 0.146(4) Uani 1 1 d . . . . .
C23 C 0.9832(3) -0.1754(3) 0.1939(2) 0.122(3) Uani 1 1 d . . . . .
H23 H 0.9847 -0.1607 0.1733 0.147 Uiso 1 1 calc R U . . .
C22 C 1.0234(3) -0.1898(4) 0.2082(2) 0.142(4) Uani 1 1 d . . . . .
C10 C 0.8365(3) -0.2689(3) 0.1131(2) 0.127(3) Uani 1 1 d . . . . .
O9 O 0.8605(2) -0.1792(2) 0.20512(15) 0.142(2) Uani 1 1 d . . . . .
C2 C 0.7070(3) -0.1118(3) 0.1125(2) 0.126(3) Uani 1 1 d . . . . .
C5 C 0.6270(4) -0.0858(5) 0.0806(3) 0.192(6) Uani 1 1 d . . . . .
H5 H 0.5999 -0.0770 0.0691 0.230 Uiso 1 1 calc R U . . .
C21 C 1.0211(5) -0.2126(6) 0.2393(3) 0.218(7) Uani 1 1 d . . . . .
H21 H 1.0486 -0.2233 0.2494 0.262 Uiso 1 1 calc R U . . .
C14 C 0.8753(3) -0.3132(3) 0.0718(2) 0.123(3) Uani 1 1 d . . . . .
C11 C 0.8125(4) -0.3087(3) 0.1228(3) 0.174(5) Uani 1 1 d . . . . .
H11 H 0.7909 -0.3064 0.1401 0.208 Uiso 1 1 calc R U . . .
O13 O 0.7587(3) -0.2008(3) 0.2212(2) 0.144(3) Uani 0.75 1 d . . P B 1
C19 C 0.9398(4) -0.2036(6) 0.2389(3) 0.224(8) Uani 1 1 d . . . . .
H19 H 0.9103 -0.2077 0.2486 0.268 Uiso 1 1 calc R U . . .
O16 O 0.8017(8) 0.0233(8) 0.0000 0.105(9) Uani 0.25 2 d S T P A 2
C12 C 0.8189(5) -0.3509(4) 0.1080(4) 0.216(8) Uani 1 1 d D . . . .
C13 C 0.8492(5) -0.3542(3) 0.0823(3) 0.178(5) Uani 1 1 d . . . . .
H13 H 0.8531 -0.3828 0.0714 0.213 Uiso 1 1 calc R U . . .
C20 C 0.9762(5) -0.2192(7) 0.2552(3) 0.256(10) Uani 1 1 d D . . . .
O14 O 0.8908(10) -0.0876(8) 0.0985(6) 0.146(10) Uani 0.25 1 d . . P B 2
Zn1' Zn 0.84576(3) -0.12857(2) 0.14099(2) 0.1052(3) Uani 0.25 1 d . . P B 2
Zn1 Zn 0.79761(3) -0.16835(3) 0.18494(2) 0.1211(4) Uani 0.75 1 d . . P B 1
Zn2' Zn 0.71772(3) 0.02507(3) 0.0000 0.0975(4) Uani 0.25 2 d S T P A 2
Pd2' Pd 0.62958(5) 0.03297(5) 0.0000 0.1118(4) Uani 0.25 2 d S T P A 2
C4 C 0.6236(4) -0.1163(5) 0.1059(4) 0.216(8) Uani 1 1 d D . . . .
C3 C 0.6626(4) -0.1310(5) 0.1206(3) 0.187(6) Uani 1 1 d . . . . .
H3 H 0.6608 -0.1546 0.1367 0.225 Uiso 1 1 calc R U . . .
C29 C 0.8044(10) -0.3964(6) 0.1245(7) 0.334(18) Uani 1 1 d D . . . .
C25 C 0.5789(6) -0.1432(14) 0.1138(9) 0.38(3) Uani 1 1 d D . . . .
C31 C 0.7594(8) -0.3869(5) 0.1413(7) 0.381(19) Uani 1 1 d D . . . .
H31A H 0.7652 -0.3701 0.1616 0.571 Uiso 0.5 1 calc R U P . .
H31B H 0.7439 -0.4163 0.1462 0.571 Uiso 0.5 1 calc R U P . .
H31C H 0.7396 -0.3683 0.1272 0.571 Uiso 0.5 1 calc R U P . .
H31D H 0.7339 -0.3996 0.1284 0.571 Uiso 0.5 1 calc R U P . .
H31E H 0.7552 -0.3535 0.1438 0.571 Uiso 0.5 1 calc R U P . .
H31F H 0.7595 -0.4015 0.1628 0.571 Uiso 0.5 1 calc R U P . .
C32 C 0.7792(12) -0.4198(13) 0.0981(8) 0.42(3) Uani 1 1 d D . . . .
H32A H 0.7637 -0.3966 0.0845 0.624 Uiso 0.5 1 calc R U P . .
H32B H 0.7561 -0.4408 0.1073 0.624 Uiso 0.5 1 calc R U P . .
H32C H 0.8010 -0.4374 0.0847 0.624 Uiso 0.5 1 calc R U P . .
H32D H 0.7835 -0.4533 0.0999 0.624 Uiso 0.5 1 calc R U P . .
H32E H 0.7911 -0.4091 0.0771 0.624 Uiso 0.5 1 calc R U P . .
H32F H 0.7462 -0.4125 0.0996 0.624 Uiso 0.5 1 calc R U P . .
C30 C 0.8214(17) -0.4401(14) 0.1399(14) 0.78(8) Uani 1 1 d D . . . .
H30A H 0.8400 -0.4325 0.1590 1.170 Uiso 0.5 1 calc R U P . .
H30B H 0.8404 -0.4572 0.1242 1.170 Uiso 0.5 1 calc R U P . .
H30C H 0.7950 -0.4591 0.1464 1.170 Uiso 0.5 1 calc R U P . .
H30D H 0.8103 -0.4667 0.1274 1.170 Uiso 0.5 1 calc R U P . .
H30E H 0.8099 -0.4421 0.1622 1.170 Uiso 0.5 1 calc R U P . .
H30F H 0.8553 -0.4401 0.1401 1.170 Uiso 0.5 1 calc R U P . .
C27 C 0.5732(11) -0.1846(14) 0.1209(14) 0.51(4) Uani 1 1 d . . . . .
H27A H 0.5797 -0.2038 0.1018 0.764 Uiso 0.5 1 calc R U P . .
H27B H 0.5412 -0.1895 0.1279 0.764 Uiso 0.5 1 calc R U P . .
H27C H 0.5942 -0.1931 0.1386 0.764 Uiso 0.5 1 calc R U P . .
H27D H 0.5637 -0.1871 0.1437 0.764 Uiso 0.5 1 calc R U P . .
H27E H 0.6022 -0.2014 0.1176 0.764 Uiso 0.5 1 calc R U P . .
H27F H 0.5492 -0.1978 0.1069 0.764 Uiso 0.5 1 calc R U P . .
C28 C 0.5401(7) -0.1153(10) 0.0988(8) 0.43(2) Uani 1 1 d D . . . .
H28A H 0.5513 -0.0842 0.0936 0.639 Uiso 0.5 1 calc R U P . .
H28B H 0.5144 -0.1131 0.1142 0.639 Uiso 0.5 1 calc R U P . .
H28C H 0.5295 -0.1305 0.0789 0.639 Uiso 0.5 1 calc R U P . .
H28D H 0.5122 -0.1344 0.0976 0.639 Uiso 0.5 1 calc R U P . .
H28E H 0.5491 -0.1055 0.0769 0.639 Uiso 0.5 1 calc R U P . .
H28F H 0.5340 -0.0880 0.1123 0.639 Uiso 0.5 1 calc R U P . .
C26 C 0.5679(9) -0.1231(12) 0.1451(11) 0.43(3) Uani 1 1 d . . . . .
H26A H 0.5712 -0.0894 0.1440 0.650 Uiso 0.5 1 calc R U P . .
H26B H 0.5891 -0.1353 0.1616 0.650 Uiso 0.5 1 calc R U P . .
H26C H 0.5361 -0.1310 0.1510 0.650 Uiso 0.5 1 calc R U P . .
H26D H 0.5597 -0.1477 0.1604 0.650 Uiso 0.5 1 calc R U P . .
H26E H 0.5418 -0.1018 0.1428 0.650 Uiso 0.5 1 calc R U P . .
H26F H 0.5948 -0.1062 0.1534 0.650 Uiso 0.5 1 calc R U P . .
C34 C 1.0140(12) -0.2158(11) 0.3124(5) 0.40(2) Uani 1 1 d D . . . .
H34A H 1.0444 -0.2111 0.3023 0.599 Uiso 0.5 1 calc R U P . .
H34B H 1.0177 -0.2335 0.3325 0.599 Uiso 0.5 1 calc R U P . .
H34C H 1.0001 -0.1858 0.3173 0.599 Uiso 0.5 1 calc R U P . .
H34D H 0.9970 -0.2091 0.3325 0.599 Uiso 0.5 1 calc R U P . .
H34E H 1.0238 -0.1868 0.3023 0.599 Uiso 0.5 1 calc R U P . .
H34F H 1.0413 -0.2345 0.3175 0.599 Uiso 0.5 1 calc R U P . .
C35 C 1.0044(11) -0.2905(10) 0.2843(6) 0.374(18) Uani 1 1 d . . . . .
H35A H 1.0371 -0.2871 0.2787 0.561 Uiso 0.5 1 calc R U P . .
H35B H 0.9883 -0.3070 0.2668 0.561 Uiso 0.5 1 calc R U P . .
H35C H 1.0016 -0.3082 0.3045 0.561 Uiso 0.5 1 calc R U P . .
H35D H 0.9809 -0.3144 0.2880 0.561 Uiso 0.5 1 calc R U P . .
H35E H 1.0297 -0.2945 0.2999 0.561 Uiso 0.5 1 calc R U P . .
H35F H 1.0164 -0.2933 0.2621 0.561 Uiso 0.5 1 calc R U P . .
C36 C 0.9346(9) -0.2539(14) 0.2975(7) 0.53(3) Uani 1 1 d D . . . .
H36A H 0.9200 -0.2704 0.2795 0.797 Uiso 0.5 1 calc R U P . .
H36B H 0.9175 -0.2254 0.3020 0.797 Uiso 0.5 1 calc R U P . .
H36C H 0.9345 -0.2736 0.3169 0.797 Uiso 0.5 1 calc R U P . .
H36D H 0.9280 -0.2426 0.3195 0.797 Uiso 0.5 1 calc R U P . .
H36E H 0.9304 -0.2875 0.2969 0.797 Uiso 0.5 1 calc R U P . .
H36F H 0.9135 -0.2393 0.2820 0.797 Uiso 0.5 1 calc R U P . .
C33 C 0.9826(8) -0.2425(12) 0.2889(5) 0.35(2) Uani 1 1 d D . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O4 Pd2 O4 90.7(3) . 11
O4 Pd2 O8 89.1(2) . 4_665
O4 Pd2 O8 176.3(2) 11 4_665
O4 Pd2 O8 176.2(2) . 10_665
O4 Pd2 O8 89.1(2) 11 10_665
O8 Pd2 O8 90.7(3) 4_665 10_665
O4 Pd2 Zn2 88.39(15) . .
O4 Pd2 Zn2 88.39(15) 11 .
O8 Pd2 Zn2 87.86(15) 4_665 .
O8 Pd2 Zn2 87.86(15) 10_665 .
O6 Pd1 O10 89.2(2) . .
O6 Pd1 O2 90.7(2) . .
O10 Pd1 O2 176.9(2) . .
O6 Pd1 O12 177.3(2) . 4_665
O10 Pd1 O12 90.6(2) . 4_665
O2 Pd1 O12 89.3(2) . 4_665
O3 Zn2 O3 88.2(4) . 11
O3 Zn2 O7 89.4(3) . 4_665
O3 Zn2 O7 166.0(2) 11 4_665
O3 Zn2 O7 166.0(2) . 10_665
O3 Zn2 O7 89.4(3) 11 10_665
O7 Zn2 O7 89.7(4) 4_665 10_665
O3 Zn2 O15 96.7(3) . .
O3 Zn2 O15 96.7(3) 11 .
O7 Zn2 O15 97.2(3) 4_665 .
O7 Zn2 O15 97.2(3) 10_665 .
O3 Zn2 Pd2 82.79(16) . .
O3 Zn2 Pd2 82.79(16) 11 .
O7 Zn2 Pd2 83.26(16) 4_665 .
O7 Zn2 Pd2 83.26(16) 10_665 .
O15 Zn2 Pd2 179.3(3) . .
O5 Pd1' O9 89.4(3) . .
O5 Pd1' O1 88.8(3) . .
O9 Pd1' O1 165.8(2) . .
O5 Pd1' O11 166.2(2) . 4_665
O9 Pd1' O11 88.8(3) . 4_665
O1 Pd1' O11 89.6(3) . 4_665
C16 O8 Zn2' 119.7(5) . 2_645
C16 O8 Pd2 119.7(5) . 2_645
C17 O10 Pd1 119.7(6) . .
C24 O12 Zn1' 118.7(5) . 2_645
C24 O12 Pd1 118.7(5) . 2_645
C1 O2 Pd1 119.7(5) . .
O3 C8 O4 124.5(9) . .
O3 C8 C6 119.8(8) . .
O4 C8 C6 115.7(8) . .
C9 O6 Pd1 117.9(5) . .
O5 C9 O6 124.7(9) . .
O5 C9 C10 120.0(9) . .
O6 C9 C10 115.2(9) . .
O8 C16 O7 126.0(8) . .
O8 C16 C14 115.9(8) . .
O7 C16 C14 118.1(8) . .
O2 C1 O1 125.4(9) . .
O2 C1 C2 116.8(8) . .
O1 C1 C2 117.8(9) . .
C8 O4 Pd2 119.1(6) . .
O11 C24 O12 126.7(8) . .
O11 C24 C22 118.4(8) . .
O12 C24 C22 114.9(8) . .
C16 O7 Pd2' 123.2(5) . 2_645
C16 O7 Zn2 123.2(5) . 2_645
O10 C17 O9 124.6(9) . .
O10 C17 C18 117.3(8) . .
O9 C17 C18 118.2(8) . .
C6 C7 C2 122.4(8) . .
C6 C7 H7 118.8 . .
C2 C7 H7 118.8 . .
C9 O5 Pd1' 125.4(6) . .
C8 O3 Zn2 125.0(6) . .
C1 O1 Pd1' 123.1(6) . .
C7 C6 C5 119.2(8) . .
C7 C6 C8 122.2(8) . .
C5 C6 C8 118.6(9) . .
C14 C15 C10 120.8(8) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
C24 O11 Zn1 123.0(6) . 2_645
C24 O11 Pd1' 123.0(6) . 2_645
C23 C18 C19 117.6(9) . .
C23 C18 C17 121.9(8) . .
C19 C18 C17 120.4(9) . .
C18 C23 C22 122.5(8) . .
C18 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C23 C22 C21 118.8(10) . .
C23 C22 C24 122.7(8) . .
C21 C22 C24 118.5(10) . .
C15 C10 C11 118.9(9) . .
C15 C10 C9 120.8(8) . .
C11 C10 C9 120.3(9) . .
C17 O9 Pd1' 124.5(6) . .
C7 C2 C3 116.6(9) . .
C7 C2 C1 122.3(9) . .
C3 C2 C1 121.0(9) . .
C4 C5 C6 120.8(10) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C22 C21 C20 119.8(10) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C15 C14 C13 118.8(9) . .
C15 C14 C16 122.0(8) . .
C13 C14 C16 119.2(9) . .
C12 C11 C10 122.4(9) . .
C12 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C20 C19 C18 125.7(11) . .
C20 C19 H19 117.1 . .
C18 C19 H19 117.1 . .
C13 C12 C11 119.0(9) . .
C13 C12 C29 117.1(11) . .
C11 C12 C29 121.7(13) . .
C12 C13 C14 119.9(10) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C19 C20 C21 115.5(9) . .
C19 C20 C33 134.0(14) . .
C21 C20 C33 110.5(12) . .
C3 C4 C5 119.0(10) . .
C3 C4 C25 116.6(13) . .
C5 C4 C25 123.0(14) . .
C4 C3 C2 121.3(10) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C32 C29 C30 95(3) . .
C32 C29 C31 90(3) . .
C30 C29 C31 104(2) . .
C32 C29 C12 102(2) . .
C30 C29 C12 145(3) . .
C31 C29 C12 106.6(15) . .
C27 C25 C26 98(4) . .
C27 C25 C28 121(3) . .
C26 C25 C28 89(3) . .
C27 C25 C4 130(3) . .
C26 C25 C4 100(3) . .
C28 C25 C4 105.5(19) . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C31 H31D 109.5 . .
H31A C31 H31D 141.1 . .
H31B C31 H31D 56.3 . .
H31C C31 H31D 56.3 . .
C29 C31 H31E 109.5 . .
H31A C31 H31E 56.3 . .
H31B C31 H31E 141.1 . .
H31C C31 H31E 56.3 . .
H31D C31 H31E 109.5 . .
C29 C31 H31F 109.5 . .
H31A C31 H31F 56.3 . .
H31B C31 H31F 56.3 . .
H31C C31 H31F 141.1 . .
H31D C31 H31F 109.5 . .
H31E C31 H31F 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C29 C32 H32D 109.5 . .
H32A C32 H32D 141.1 . .
H32B C32 H32D 56.3 . .
H32C C32 H32D 56.3 . .
C29 C32 H32E 109.5 . .
H32A C32 H32E 56.3 . .
H32B C32 H32E 141.1 . .
H32C C32 H32E 56.3 . .
H32D C32 H32E 109.5 . .
C29 C32 H32F 109.5 . .
H32A C32 H32F 56.3 . .
H32B C32 H32F 56.3 . .
H32C C32 H32F 141.1 . .
H32D C32 H32F 109.5 . .
H32E C32 H32F 109.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C30 H30D 109.5 . .
H30A C30 H30D 141.1 . .
H30B C30 H30D 56.3 . .
H30C C30 H30D 56.3 . .
C29 C30 H30E 109.5 . .
H30A C30 H30E 56.3 . .
H30B C30 H30E 141.1 . .
H30C C30 H30E 56.3 . .
H30D C30 H30E 109.5 . .
C29 C30 H30F 109.5 . .
H30A C30 H30F 56.3 . .
H30B C30 H30F 56.3 . .
H30C C30 H30F 141.1 . .
H30D C30 H30F 109.5 . .
H30E C30 H30F 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C27 H27D 109.5 . .
H27A C27 H27D 141.1 . .
H27B C27 H27D 56.3 . .
H27C C27 H27D 56.3 . .
C25 C27 H27E 109.5 . .
H27A C27 H27E 56.3 . .
H27B C27 H27E 141.1 . .
H27C C27 H27E 56.3 . .
H27D C27 H27E 109.5 . .
C25 C27 H27F 109.5 . .
H27A C27 H27F 56.3 . .
H27B C27 H27F 56.3 . .
H27C C27 H27F 141.1 . .
H27D C27 H27F 109.5 . .
H27E C27 H27F 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C28 H28D 109.5 . .
H28A C28 H28D 141.1 . .
H28B C28 H28D 56.3 . .
H28C C28 H28D 56.3 . .
C25 C28 H28E 109.5 . .
H28A C28 H28E 56.3 . .
H28B C28 H28E 141.1 . .
H28C C28 H28E 56.3 . .
H28D C28 H28E 109.5 . .
C25 C28 H28F 109.5 . .
H28A C28 H28F 56.3 . .
H28B C28 H28F 56.3 . .
H28C C28 H28F 141.1 . .
H28D C28 H28F 109.5 . .
H28E C28 H28F 109.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C26 H26D 109.5 . .
H26A C26 H26D 141.1 . .
H26B C26 H26D 56.3 . .
H26C C26 H26D 56.3 . .
C25 C26 H26E 109.5 . .
H26A C26 H26E 56.3 . .
H26B C26 H26E 141.1 . .
H26C C26 H26E 56.3 . .
H26D C26 H26E 109.5 . .
C25 C26 H26F 109.5 . .
H26A C26 H26F 56.3 . .
H26B C26 H26F 56.3 . .
H26C C26 H26F 141.1 . .
H26D C26 H26F 109.5 . .
H26E C26 H26F 109.5 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C34 H34D 109.5 . .
H34A C34 H34D 141.1 . .
H34B C34 H34D 56.3 . .
H34C C34 H34D 56.3 . .
C33 C34 H34E 109.5 . .
H34A C34 H34E 56.3 . .
H34B C34 H34E 141.1 . .
H34C C34 H34E 56.3 . .
H34D C34 H34E 109.5 . .
C33 C34 H34F 109.5 . .
H34A C34 H34F 56.3 . .
H34B C34 H34F 56.3 . .
H34C C34 H34F 141.1 . .
H34D C34 H34F 109.5 . .
H34E C34 H34F 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C35 H35D 109.5 . .
H35A C35 H35D 141.1 . .
H35B C35 H35D 56.3 . .
H35C C35 H35D 56.3 . .
C33 C35 H35E 109.5 . .
H35A C35 H35E 56.3 . .
H35B C35 H35E 141.1 . .
H35C C35 H35E 56.3 . .
H35D C35 H35E 109.5 . .
C33 C35 H35F 109.5 . .
H35A C35 H35F 56.3 . .
H35B C35 H35F 56.3 . .
H35C C35 H35F 141.1 . .
H35D C35 H35F 109.5 . .
H35E C35 H35F 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C33 C36 H36D 109.5 . .
H36A C36 H36D 141.1 . .
H36B C36 H36D 56.3 . .
H36C C36 H36D 56.3 . .
C33 C36 H36E 109.5 . .
H36A C36 H36E 56.3 . .
H36B C36 H36E 141.1 . .
H36C C36 H36E 56.3 . .
H36D C36 H36E 109.5 . .
C33 C36 H36F 109.5 . .
H36A C36 H36F 56.3 . .
H36B C36 H36F 56.3 . .
H36C C36 H36F 141.1 . .
H36D C36 H36F 109.5 . .
H36E C36 H36F 109.5 . .
C36 C33 C35 102(3) . .
C36 C33 C34 121(3) . .
C35 C33 C34 107(2) . .
C36 C33 C20 101.6(18) . .
C35 C33 C20 110(2) . .
C34 C33 C20 114(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd2 O4 1.977(6) .
Pd2 O4 1.977(6) 11
Pd2 O8 2.012(5) 4_665
Pd2 O8 2.012(5) 10_665
Pd2 Zn2 2.5607(17) .
Pd1 O6 1.983(6) .
Pd1 O10 1.985(6) .
Pd1 O2 1.990(6) .
Pd1 O12 2.010(5) 4_665
Zn2 O3 1.995(7) .
Zn2 O3 1.995(7) 11
Zn2 O7 2.044(6) 4_665
Zn2 O7 2.044(6) 10_665
Zn2 O15 2.103(10) .
Pd1' O5 1.999(7) .
Pd1' O9 2.025(7) .
Pd1' O1 2.027(6) .
Pd1' O11 2.045(6) 4_665
O8 C16 1.259(9) .
O8 Zn2' 2.012(5) 2_645
O8 Pd2 2.012(5) 2_645
O10 C17 1.268(10) .
O12 C24 1.277(10) .
O12 Zn1' 2.009(5) 2_645
O12 Pd1 2.009(5) 2_645
O2 C1 1.261(10) .
C8 O3 1.263(10) .
C8 O4 1.285(10) .
C8 C6 1.488(12) .
O6 C9 1.316(10) .
C9 O5 1.254(11) .
C9 C10 1.488(12) .
C16 O7 1.262(9) .
C16 C14 1.474(12) .
C1 O1 1.281(10) .
C1 C2 1.474(12) .
C24 O11 1.250(10) .
C24 C22 1.496(12) .
O7 Pd2' 2.045(6) 2_645
O7 Zn2 2.045(6) 2_645
C17 O9 1.269(10) .
C17 C18 1.451(12) .
C7 C6 1.350(11) .
C7 C2 1.363(11) .
C7 H7 0.9500 .
C6 C5 1.396(12) .
C15 C14 1.370(11) .
C15 C10 1.398(11) .
C15 H15 0.9500 .
O11 Zn1 2.046(6) 2_645
O11 Pd1' 2.046(6) 2_645
C18 C23 1.364(11) .
C18 C19 1.422(13) .
C23 C22 1.369(11) .
C23 H23 0.9500 .
C22 C21 1.441(13) .
C10 C11 1.402(12) .
C2 C3 1.439(13) .
C5 C4 1.369(14) .
C5 H5 0.9500 .
C21 C20 1.469(16) .
C21 H21 0.9500 .
C14 C13 1.471(13) .
C11 C12 1.379(15) .
C11 H11 0.9500 .
C19 C20 1.329(15) .
C19 H19 0.9500 .
C12 C13 1.375(15) .
C12 C29 1.540(15) .
C13 H13 0.9500 .
C20 C33 1.551(16) .
C4 C3 1.351(15) .
C4 C25 1.543(18) .
C3 H3 0.9500 .
C29 C32 1.475(18) .
C29 C30 1.496(19) .
C29 C31 1.501(17) .
C25 C27 1.24(5) .
C25 C26 1.45(5) .
C25 C28 1.512(18) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C31 H31D 0.9800 .
C31 H31E 0.9800 .
C31 H31F 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32 H32D 0.9800 .
C32 H32E 0.9800 .
C32 H32F 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 H30D 0.9800 .
C30 H30E 0.9800 .
C30 H30F 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27 H27D 0.9800 .
C27 H27E 0.9800 .
C27 H27F 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28 H28D 0.9800 .
C28 H28E 0.9800 .
C28 H28F 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 H26D 0.9800 .
C26 H26E 0.9800 .
C26 H26F 0.9800 .
C34 C33 1.537(19) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C34 H34D 0.9800 .
C34 H34E 0.9800 .
C34 H34F 0.9800 .
C35 C33 1.54(4) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C35 H35D 0.9800 .
C35 H35E 0.9800 .
C35 H35F 0.9800 .
C36 C33 1.471(18) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36 H36D 0.9800 .
C36 H36E 0.9800 .
C36 H36F 0.9800 .
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_4
Pd1 O6 C9 O5 1.8(12) . .
Pd1 O6 C9 C10 -177.3(6) . .
Zn2' O8 C16 O7 -1.7(12) 2_645 .
Pd2 O8 C16 O7 -1.7(12) 2_645 .
Zn2' O8 C16 C14 176.7(6) 2_645 .
Pd2 O8 C16 C14 176.7(6) 2_645 .
Pd1 O2 C1 O1 -4.2(12) . .
Pd1 O2 C1 C2 177.1(6) . .
O3 C8 O4 Pd2 4.5(12) . .
C6 C8 O4 Pd2 -177.6(6) . .
Zn1' O12 C24 O11 2.6(13) 2_645 .
Pd1 O12 C24 O11 2.6(13) 2_645 .
Zn1' O12 C24 C22 -175.2(7) 2_645 .
Pd1 O12 C24 C22 -175.2(7) 2_645 .
O8 C16 O7 Pd2' 2.0(13) . 2_645
C14 C16 O7 Pd2' -176.3(6) . 2_645
O8 C16 O7 Zn2 2.0(13) . 2_645
C14 C16 O7 Zn2 -176.3(6) . 2_645
Pd1 O10 C17 O9 -3.8(13) . .
Pd1 O10 C17 C18 175.9(7) . .
O6 C9 O5 Pd1' -2.3(13) . .
C10 C9 O5 Pd1' 176.8(6) . .
O4 C8 O3 Zn2 -6.0(13) . .
C6 C8 O3 Zn2 176.2(6) . .
O2 C1 O1 Pd1' 5.6(13) . .
C2 C1 O1 Pd1' -175.8(6) . .
C2 C7 C6 C5 -5.9(17) . .
C2 C7 C6 C8 175.4(9) . .
O3 C8 C6 C7 -172.9(9) . .
O4 C8 C6 C7 9.2(14) . .
O3 C8 C6 C5 8.4(15) . .
O4 C8 C6 C5 -169.5(10) . .
O12 C24 O11 Zn1 -2.8(14) . 2_645
C22 C24 O11 Zn1 174.9(7) . 2_645
O12 C24 O11 Pd1' -2.8(14) . 2_645
C22 C24 O11 Pd1' 174.9(7) . 2_645
O10 C17 C18 C23 -7.8(17) . .
O9 C17 C18 C23 171.9(10) . .
O10 C17 C18 C19 175.0(12) . .
O9 C17 C18 C19 -5.3(19) . .
C19 C18 C23 C22 0(2) . .
C17 C18 C23 C22 -177.4(11) . .
C18 C23 C22 C21 0.6(19) . .
C18 C23 C22 C24 179.2(11) . .
O11 C24 C22 C23 -171.6(10) . .
O12 C24 C22 C23 6.3(16) . .
O11 C24 C22 C21 7.0(17) . .
O12 C24 C22 C21 -175.0(11) . .
C14 C15 C10 C11 -5.0(16) . .
C14 C15 C10 C9 174.8(9) . .
O5 C9 C10 C15 -171.9(9) . .
O6 C9 C10 C15 7.3(13) . .
O5 C9 C10 C11 8.0(16) . .
O6 C9 C10 C11 -172.8(10) . .
O10 C17 O9 Pd1' 5.1(15) . .
C18 C17 O9 Pd1' -174.5(8) . .
C6 C7 C2 C3 7.5(17) . .
C6 C7 C2 C1 -176.3(9) . .
O2 C1 C2 C7 -8.3(15) . .
O1 C1 C2 C7 173.0(9) . .
O2 C1 C2 C3 167.8(11) . .
O1 C1 C2 C3 -11.0(16) . .
C7 C6 C5 C4 4(2) . .
C8 C6 C5 C4 -177.1(14) . .
C23 C22 C21 C20 -1(2) . .
C24 C22 C21 C20 -179.7(15) . .
C10 C15 C14 C13 5.7(15) . .
C10 C15 C14 C16 -176.4(9) . .
O8 C16 C14 C15 -5.8(13) . .
O7 C16 C14 C15 172.7(9) . .
O8 C16 C14 C13 172.1(10) . .
O7 C16 C14 C13 -9.4(14) . .
C15 C10 C11 C12 3(2) . .
C9 C10 C11 C12 -176.9(14) . .
C23 C18 C19 C20 0(3) . .
C17 C18 C19 C20 177.4(18) . .
C10 C11 C12 C13 -2(3) . .
C10 C11 C12 C29 161.3(19) . .
C11 C12 C13 C14 2(2) . .
C29 C12 C13 C14 -161.4(18) . .
C15 C14 C13 C12 -4(2) . .
C16 C14 C13 C12 177.7(13) . .
C18 C19 C20 C21 0(3) . .
C18 C19 C20 C33 178(2) . .
C22 C21 C20 C19 1(3) . .
C22 C21 C20 C33 -177.7(19) . .
C6 C5 C4 C3 -5(3) . .
C6 C5 C4 C25 -171(2) . .
C5 C4 C3 C2 6(3) . .
C25 C4 C3 C2 173(2) . .
C7 C2 C3 C4 -8(2) . .
C1 C2 C3 C4 176.0(14) . .
C13 C12 C29 C32 -65(3) . .
C11 C12 C29 C32 132(2) . .
C13 C12 C29 C30 52(7) . .
C11 C12 C29 C30 -111(6) . .
C13 C12 C29 C31 -158(2) . .
C11 C12 C29 C31 39(3) . .
C3 C4 C25 C27 -31(7) . .
C5 C4 C25 C27 136(6) . .
C3 C4 C25 C26 79(3) . .
C5 C4 C25 C26 -114(2) . .
C3 C4 C25 C28 171(3) . .
C5 C4 C25 C28 -22(4) . .
C19 C20 C33 C36 12(4) . .
C21 C20 C33 C36 -170(2) . .
C19 C20 C33 C35 120(3) . .
C21 C20 C33 C35 -62(3) . .
C19 C20 C33 C34 -120(3) . .
C21 C20 C33 C34 58(3) . .
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 -0.002 -0.016 -0.004 23769 4045 ' '
