#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:32:05 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/47/7124781.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_7124781
loop_
_publ_author_name
'Szalóki, György'
'Croué, Vincent'
'Allain, Magali'
'Goeb, Sébastien'
'Sallé, Marc'
_publ_section_title
;
 Neutral versus polycationic coordination cages: a comparison regarding
 neutral guest inclusion.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10012
_journal_page_last               10015
_journal_paper_doi               10.1039/c6cc04610j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'C184 H160 Cl16 F24 N8 O32 Pd4 S8, 13 (C2 H3 N)'
_chemical_formula_sum            'C210 H199 Cl16 F24 N21 O32 Pd4 S8'
_chemical_formula_weight         5234.18
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   undef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-11T09:32:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-12-11 deposited with the CCDC.
2016-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.883(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.3201(3)
_cell_length_b                   29.0112(3)
_cell_length_c                   27.2545(3)
_cell_measurement_reflns_used    27777
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.409
_cell_measurement_theta_min      2.059
_cell_volume                     12411.4(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, V1.171.36.28'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, V1.171.36.28'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, V1.171.36.28'
_computing_molecular_graphics    'DIAMOND 3.2i (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.293
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.703
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'π scans and ω scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67
_diffrn_reflns_av_R_equivalents  0.115
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            271014
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.6
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.87468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5324
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
The unit cell contains disordered acetonitrile molecules which were not modelled 
but the corresponding density was taken into account using SQUEEZE/PLATON 
procedure. The unit cell contains 2 holes in which there are about 540 electrons
 for a total void volume of 4440 A3, which corresponds to approximately 26 
acetonitrile molecules in the unit cell, once we have extracted the electrons
 (504 e-) for the missing atoms (20C + 320H +8O missing in the main molecule).
 The new composition was included in the calculation of the empirical formula,
 formula weight, density, linear absorption coefficient and F(000).
;
_refine_diff_density_max         2.675
_refine_diff_density_min         -0.854
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         38045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1432P)²+4.5734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                26089
_reflns_number_total             38045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc04610j2.cif
_cod_data_source_block           squeezed
_cod_database_code               7124781
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
C1 C 0.8548(3) 0.89833(11) 0.17290(12) 0.0250(7) Uani 1 d .
C2 C 0.9265(3) 0.84768(12) 0.11646(12) 0.0276(8) Uani 1 d .
C3 C 0.9946(3) 0.82429(13) 0.10020(13) 0.0286(8) Uani 1 d .
C4 C 1.0804(3) 0.83316(15) 0.12510(14) 0.0355(10) Uani 1 d .
C5 C 1.1434(3) 0.81180(15) 0.10818(15) 0.0377(10) Uani 1 d .
C6 C 1.0452(3) 0.77336(16) 0.04556(15) 0.0394(11) Uani 1 d .
C7 C 0.9795(3) 0.79244(18) 0.06015(17) 0.0419(11) Uani 1 d .
C8 C 0.8456(3) 0.85575(12) 0.08771(12) 0.0256(8) Uani 1 d .
C9 C 0.8057(3) 0.84422(12) 0.03327(12) 0.0289(8) Uani 1 d .
C10 C 0.8179(3) 0.87260(14) -0.00521(15) 0.0402(11) Uani 1 d .
C11 C 0.7781(3) 0.86042(15) -0.05567(14) 0.0400(11) Uani 1 d .
C12 C 0.7183(3) 0.79518(15) -0.03054(14) 0.0363(10) Uani 1 d .
C13 C 0.7559(3) 0.80496(14) 0.02033(14) 0.0368(10) Uani 1 d .
C14 C 1.2617(3) 0.71979(15) 0.11309(13) 0.0368(10) Uani 1 d .
C15 C 1.3185(4) 0.73843(19) 0.15516(14) 0.0461(13) Uani 1 d .
C16 C 1.3353(4) 0.7209(3) 0.20481(16) 0.064(2) Uani 1 d .
C17 C 1.2941(5) 0.6810(2) 0.21133(19) 0.067(2) Uani 1 d .
C18 C 1.2371(5) 0.6594(2) 0.1711(2) 0.0628(18) Uani 1 d .
C19 C 1.2217(4) 0.67972(17) 0.12254(18) 0.0498(14) Uani 1 d .
C20 C 1.3317(3) 0.72638(12) 0.02943(11) 0.0273(8) Uani 1 d .
C21 C 1.3446(3) 0.68070(15) 0.01996(15) 0.0399(11) Uani 1 d .
C22 C 1.4189(4) 0.66452(19) 0.00868(19) 0.0541(15) Uani 1 d .
C23 C 1.4816(4) 0.6963(2) 0.00695(18) 0.0566(17) Uani 1 d .
C24 C 1.4708(3) 0.7431(2) 0.01582(15) 0.0463(13) Uani 1 d .
C25 C 1.3970(3) 0.75579(15) 0.02639(13) 0.0348(10) Uani 1 d .
C26 C 0.5733(3) 0.77904(12) -0.13331(11) 0.0259(8) Uani 1 d .
C27 C 0.5158(3) 0.80945(12) -0.12233(12) 0.0291(8) Uani 1 d .
C28 C 0.4395(3) 0.79639(14) -0.11252(12) 0.0288(8) Uani 1 d .
C29 C 0.4201(3) 0.75042(14) -0.11442(13) 0.0308(9) Uani 1 d .
C30 C 0.4763(3) 0.71724(14) -0.12493(13) 0.0302(9) Uani 1 d .
C31 C 0.5502(3) 0.73275(12) -0.13381(13) 0.0269(8) Uani 1 d .
C32 C 0.6429(3) 0.77904(14) -0.21702(16) 0.0378(11) Uani 1 d .
C33 C 0.5862(4) 0.8022(2) -0.25576(15) 0.0488(14) Uani 1 d .
C34 C 0.5648(5) 0.7879(4) -0.3058(2) 0.101(4) Uani 1 d .
C35 C 0.6040(8) 0.7478(5) -0.3174(4) 0.153(7) Uani 1 d .
C36 C 0.6634(8) 0.7241(4) -0.2800(5) 0.141(6) Uani 1 d .
C37 C 0.6815(5) 0.7399(2) -0.2301(3) 0.075(2) Uani 1 d .
C38 C 0.8430(3) 0.93055(11) 0.20671(12) 0.0263(8) Uani 1 d .
C39 C 0.9104(3) 0.94349(11) 0.25295(12) 0.0257(8) Uani 1 d .
C40 C 0.9658(3) 0.91181(12) 0.28414(13) 0.0289(8) Uani 1 d .
C41 C 1.0276(3) 0.92629(13) 0.32728(13) 0.0298(8) Uani 1 d .
C42 C 1.0353(3) 0.97284(13) 0.34175(12) 0.0314(9) Uani 1 d .
C43 C 0.9803(3) 1.00500(12) 0.31095(12) 0.0266(8) Uani 1 d .
C44 C 0.9182(3) 0.99070(11) 0.26689(11) 0.0235(7) Uani 1 d .
C45 C 0.8577(3) 1.02315(10) 0.23400(11) 0.0217(7) Uani 1 d .
C46 C 0.7711(2) 1.00445(10) 0.21354(11) 0.0220(7) Uani 1 d .
C47 C 0.6978(3) 1.03103(11) 0.20983(12) 0.0244(8) Uani 1 d .
C48 C 0.6168(3) 1.01266(11) 0.18938(12) 0.0245(7) Uani 1 d .
C49 C 0.6084(3) 0.96722(12) 0.17047(13) 0.0283(8) Uani 1 d .
C50 C 0.6824(3) 0.94020(12) 0.17611(14) 0.0289(8) Uani 1 d .
C51 C 0.7629(3) 0.95808(11) 0.19826(12) 0.0272(8) Uani 1 d .
C52 C 0.8816(2) 1.06488(10) 0.21998(11) 0.0215(7) Uani 1 d .
C53 C 0.8934(3) 1.13211(11) 0.15975(12) 0.0252(8) Uani 1 d .
C54 C 0.8611(3) 1.16021(11) 0.11278(11) 0.0231(7) Uani 1 d .
C55 C 0.8466(4) 1.13891(13) 0.06518(13) 0.0415(11) Uani 1 d .
C56 C 0.8200(3) 1.16575(12) 0.02178(13) 0.0401(11) Uani 1 d .
C57 C 0.8166(3) 1.23097(11) 0.06885(12) 0.0292(9) Uani 1 d .
C58 C 0.8434(3) 1.20673(12) 0.11450(11) 0.0292(9) Uani 1 d .
C59 C 0.9736(3) 1.12482(11) 0.18715(12) 0.0260(8) Uani 1 d .
C60 C 1.0519(3) 1.14313(12) 0.17789(13) 0.0275(8) Uani 1 d .
C61 C 1.0528(4) 1.1752(3) 0.1404(3) 0.084(3) Uani 1 d .
C62 C 1.1282(4) 1.1912(3) 0.1339(3) 0.083(3) Uani 1 d .
C63 C 1.2050(3) 1.14575(17) 0.19761(17) 0.0424(11) Uani 1 d .
C64 C 1.1317(3) 1.12887(17) 0.20707(16) 0.0406(11) Uani 1 d .
C65 C 1.1677(4) 0.89751(17) 0.3636(2) 0.0471(13) Uani 1 d .
C66 C 1.2080(4) 0.85055(16) 0.37988(19) 0.0494(13) Uani 1 d .
C67 C 1.2016(5) 0.8218(2) 0.2971(2) 0.0657(17) Uani 1 d .
C68 C 1.1902(5) 0.7781(3) 0.2674(3) 0.0664(18) Uani 1 d .
C69 C 1.0872(6) 0.7253(3) 0.2233(3) 0.075(2) Uani 1 d .
C70 C 0.9969(7) 0.7195(4) 0.2029(5) 0.113(4) Uani 1 d .
C71 C 0.8589(9) 0.7348(6) 0.2038(11) 0.276(15) Uani 1 d .
C72 C 1.1083(4) 1.0316(2) 0.39892(19) 0.0593(16) Uani 1 d .
C73 C 1.1783(5) 1.0332(3) 0.4480(2) 0.075(2) Uani 1 d .
C79 C 0.5162(3) 0.90813(13) 0.12452(17) 0.0409(11) Uani 1 d .
C80 C 0.4220(3) 0.90136(14) 0.10273(16) 0.0387(10) Uani 1 d .
C81 C 0.3838(4) 0.91275(15) 0.01265(16) 0.0470(12) Uani 1 d .
C82 C 0.3553(4) 0.94932(16) -0.02873(17) 0.0471(13) Uani 1 d .
C83 C 0.2372(4) 0.99416(17) -0.07139(19) 0.0578(16) Uani 1 d .
C84 C 0.1455(5) 1.00409(18) -0.0751(2) 0.076(2) Uani 1 d .
C85 C 0.0055(6) 0.9741(3) -0.1028(3) 0.087(3) Uani 1 d .
C86 C 0.5462(3) 1.07837(14) 0.21257(16) 0.0372(10) Uani 1 d .
C87 C 0.5692(4) 1.0733(2) 0.27011(18) 0.0491(13) Uani 1 d .
C88 C 0.5210(7) 1.0443(5) 0.3382(3) 0.126(5) Uani 1 d .
C89 C 0.428(2) 1.0320(7) 0.3459(9) 0.321(19) Uani 1 d .
C90 C 0.3313(12) 0.9774(9) 0.3466(6) 0.240(12) Uani 1 d .
C91 C 0.2392(11) 0.9944(4) 0.3028(7) 0.161(7) Uani 1 d .
C92 C 0.1491(7) 0.9710(5) 0.2280(4) 0.123(5) Uani 1 d .
N1 N 1.1270(2) 0.78208(11) 0.06845(10) 0.0277(7) Uani 1 d .
N2 N 0.7297(2) 0.82247(12) -0.06861(12) 0.0311(7) Uani 1 d .
N3 N 0.8068(2) 1.21158(9) 0.02329(9) 0.0238(6) Uani 1 d .
N4 N 1.2048(2) 1.17563(10) 0.16051(11) 0.0273(7) Uani 1 d .
O1 O 1.0780(2) 0.89336(10) 0.35797(11) 0.0387(8) Uani 1 d .
O2 O 1.1780(3) 0.81509(12) 0.34312(14) 0.0518(9) Uani 1 d .
O3 O 1.1044(4) 0.7673(2) 0.2519(2) 0.0881(18) Uani 1 d .
O4A O 0.9557(6) 0.7238(3) 0.2379(3) 0.073(3) Uani 0.607(13) d P
O4B O 0.9430(9) 0.7438(3) 0.1804(4) 0.061(4) Uani 0.393(13) d P
O5 O 1.0954(2) 0.98385(11) 0.38559(10) 0.0399(7) Uani 1 d .
O6A O 1.2552(10) 1.0194(6) 0.4394(4) 0.129(4) Uani 0.513(10) d P
O6B O 1.1620(10) 1.0117(7) 0.4916(5) 0.129(4) Uani 0.487(10) d P
O9 O 0.5282(2) 0.95194(9) 0.15044(11) 0.0325(6) Uani 1 d .
O10 O 0.3856(2) 0.93238(10) 0.06085(11) 0.0401(7) Uani 1 d .
O11 O 0.2692(3) 0.96086(11) -0.03195(12) 0.0508(10) Uani 1 d .
O12 O 0.0938(3) 0.96541(12) -0.09416(17) 0.0650(12) Uani 1 d .
O13 O 0.5429(2) 1.03499(9) 0.18625(11) 0.0310(6) Uani 1 d .
O14 O 0.5006(3) 1.05063(19) 0.28376(16) 0.0741(14) Uani 1 d .
O15 O 0.4107(9) 0.9897(4) 0.3336(4) 0.197(5) Uani 1 d .
O16 O 0.2280(6) 0.9601(2) 0.2653(3) 0.128(3) Uani 1 d .
F1 F 1.1639(3) 0.65955(11) 0.08447(13) 0.0601(9) Uani 1 d .
F2 F 1.3090(3) 0.66259(19) 0.25824(14) 0.1018(18) Uani 1 d .
F3 F 1.3599(2) 0.77762(13) 0.14957(10) 0.0576(9) Uani 1 d .
F4 F 1.2850(3) 0.64913(9) 0.02137(13) 0.0585(9) Uani 1 d .
F5 F 1.5540(3) 0.6820(2) -0.00263(15) 0.0935(17) Uani 1 d .
F6 F 1.3884(2) 0.80103(10) 0.03560(11) 0.0485(7) Uani 1 d .
F7 F 0.53404(17) 0.85493(8) -0.11976(9) 0.0362(6) Uani 1 d .
F8 F 0.34598(19) 0.73625(11) -0.10577(11) 0.0437(6) Uani 1 d .
F9 F 0.60153(19) 0.70023(8) -0.14461(11) 0.0399(6) Uani 1 d .
F10 F 0.5489(2) 0.83998(14) -0.24519(12) 0.0642(9) Uani 1 d .
F11 F 0.5844(5) 0.7342(4) -0.3663(2) 0.230(6) Uani 1 d .
F12 F 0.7384(3) 0.71677(13) -0.1959(3) 0.105(2) Uani 1 d .
S1 S 0.95038(7) 0.86728(3) 0.17998(3) 0.0297(2) Uani 1 d .
S2 S 0.77736(7) 0.88489(3) 0.11600(3) 0.0271(2) Uani 1 d .
S3 S 0.81234(6) 1.10249(3) 0.17784(3) 0.02395(19) Uani 1 d .
S4 S 0.98704(7) 1.08627(3) 0.23907(3) 0.0276(2) Uani 1 d .
Cl1 Cl 1.18559(17) 0.61071(7) 0.18077(8) 0.0967(7) Uani 1 d .
Cl2 Cl 1.40506(12) 0.74792(9) 0.25572(4) 0.0926(8) Uani 1 d .
Cl3 Cl 1.43226(19) 0.60667(7) -0.00098(9) 0.1062(9) Uani 1 d .
Cl4 Cl 1.54874(11) 0.78208(9) 0.01447(5) 0.0800(6) Uani 1 d .
Cl5 Cl 0.37139(8) 0.83646(4) -0.09914(5) 0.0450(3) Uani 1 d .
Cl6 Cl 0.45004(9) 0.65960(4) -0.12608(5) 0.0473(3) Uani 1 d .
Cl7A Cl 0.5055(3) 0.80403(18) -0.35522(10) 0.0669(8) Uani 0.480(4) d P
Cl7B Cl 0.4832(3) 0.83166(17) -0.35189(9) 0.0669(8) Uani 0.520(4) d P
Cl8A Cl 0.7278(3) 0.66751(14) -0.2788(2) 0.0955(11) Uani 0.510(4) d P
Cl8B Cl 0.6931(4) 0.68820(14) -0.3164(2) 0.0955(11) Uani 0.490(4) d P
Pd1 Pd 1.22819(2) 0.752229(8) 0.045974(9) 0.02415(9) Uani 1 d .
Pd2 Pd 0.68334(2) 0.801383(9) -0.144966(9) 0.02566(9) Uani 1 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C38 C1 S2 123.3(3) . .
C38 C1 S1 124.0(3) . .
S2 C1 S1 112.58(18) . .
C8 C2 C3 127.0(3) . .
C8 C2 S1 115.4(3) . .
C3 C2 S1 117.6(3) . .
C7 C3 C4 116.0(4) . .
C7 C3 C2 123.6(4) . .
C4 C3 C2 120.4(3) . .
C5 C4 C3 119.4(4) . .
N1 C5 C4 123.4(4) . .
N1 C6 C7 123.7(4) . .
C6 C7 C3 120.8(4) . .
C2 C8 C9 128.9(3) . .
C2 C8 S2 117.9(3) . .
C9 C8 S2 113.2(3) . .
C13 C9 C10 119.3(3) . .
C13 C9 C8 120.3(3) . .
C10 C9 C8 120.4(3) . .
C9 C10 C11 118.0(4) . .
N2 C11 C10 123.2(3) . .
N2 C12 C13 122.0(4) . .
C12 C13 C9 119.4(3) . .
C15 C14 C19 114.7(4) . .
C15 C14 Pd1 122.2(4) . .
C19 C14 Pd1 122.6(4) . .
F3 C15 C14 118.8(3) . .
F3 C15 C16 116.2(5) . .
C14 C15 C16 125.0(6) . .
C17 C16 C15 117.1(6) . .
C17 C16 Cl2 121.2(4) . .
C15 C16 Cl2 121.7(6) . .
F2 C17 C16 119.3(7) . .
F2 C17 C18 118.8(7) . .
C16 C17 C18 121.9(4) . .
C17 C18 C19 117.7(6) . .
C17 C18 Cl1 120.6(4) . .
C19 C18 Cl1 121.7(6) . .
F1 C19 C14 119.4(4) . .
F1 C19 C18 117.0(5) . .
C14 C19 C18 123.5(6) . .
C21 C20 C25 114.9(4) . .
C21 C20 Pd1 125.6(3) . .
C25 C20 Pd1 119.4(3) . .
F4 C21 C20 120.1(4) . .
F4 C21 C22 116.8(4) . .
C20 C21 C22 123.1(5) . .
C23 C22 C21 118.2(5) . .
C23 C22 Cl3 121.1(4) . .
C21 C22 Cl3 120.7(5) . .
F5 C23 C22 119.9(6) . .
F5 C23 C24 119.5(6) . .
C22 C23 C24 120.6(5) . .
C25 C24 C23 117.4(5) . .
C25 C24 Cl4 122.1(5) . .
C23 C24 Cl4 120.5(5) . .
F6 C25 C24 116.4(5) . .
F6 C25 C20 117.9(4) . .
C24 C25 C20 125.8(4) . .
C27 C26 C31 114.8(4) . .
C27 C26 Pd2 121.2(3) . .
C31 C26 Pd2 124.0(3) . .
F7 C27 C26 118.9(4) . .
F7 C27 C28 116.8(4) . .
C26 C27 C28 124.3(4) . .
C29 C28 C27 117.9(4) . .
C29 C28 Cl5 120.7(4) . .
C27 C28 Cl5 121.4(3) . .
F8 C29 C28 119.8(4) . .
F8 C29 C30 119.2(4) . .
C28 C29 C30 121.0(4) . .
C31 C30 C29 117.7(4) . .
C31 C30 Cl6 122.8(3) . .
C29 C30 Cl6 119.6(3) . .
F9 C31 C30 116.1(3) . .
F9 C31 C26 119.6(4) . .
C30 C31 C26 124.3(4) . .
C33 C32 C37 117.3(5) . .
C33 C32 Pd2 124.6(3) . .
C37 C32 Pd2 117.7(5) . .
F10 C33 C34 117.3(7) . .
F10 C33 C32 119.4(4) . .
C34 C33 C32 123.3(7) . .
C33 C34 C35 117.6(9) . .
C33 C34 Cl7A 136.2(10) . .
C35 C34 Cl7A 106.2(7) . .
C33 C34 Cl7B 111.9(8) . .
C35 C34 Cl7B 130.4(6) . .
Cl7A C34 Cl7B 24.4(3) . .
F11 C35 C36 121.0(12) . .
F11 C35 C34 117.8(14) . .
C36 C35 C34 121.1(5) . .
F11 C35 Cl8B 76.4(8) . .
C36 C35 Cl8B 44.8(6) . .
C34 C35 Cl8B 164.7(7) . .
C37 C36 C35 118.6(9) . .
C37 C36 Cl8B 143.2(14) . .
C35 C36 Cl8B 97.8(8) . .
C37 C36 Cl8A 107.0(11) . .
C35 C36 Cl8A 134.3(6) . .
Cl8B C36 Cl8A 37.6(4) . .
F12 C37 C36 116.8(8) . .
F12 C37 C32 121.2(6) . .
C36 C37 C32 122.0(10) . .
C1 C38 C39 122.8(4) . .
C1 C38 C51 122.8(3) . .
C39 C38 C51 114.3(3) . .
C40 C39 C44 118.3(3) . .
C40 C39 C38 123.9(3) . .
C44 C39 C38 117.8(3) . .
C41 C40 C39 120.9(3) . .
O1 C41 C40 118.5(3) . .
O1 C41 C42 120.2(4) . .
C40 C41 C42 121.2(3) . .
O5 C42 C43 124.0(3) . .
O5 C42 C41 117.4(3) . .
C43 C42 C41 118.6(3) . .
C42 C43 C44 120.6(3) . .
C43 C44 C39 120.4(3) . .
C43 C44 C45 122.4(3) . .
C39 C44 C45 117.2(3) . .
C52 C45 C46 122.8(3) . .
C52 C45 C44 122.9(3) . .
C46 C45 C44 114.1(3) . .
C51 C46 C47 119.7(3) . .
C51 C46 C45 118.0(3) . .
C47 C46 C45 122.4(3) . .
C48 C47 C46 121.0(3) . .
O13 C48 C47 125.1(3) . .
O13 C48 C49 115.5(3) . .
C47 C48 C49 119.4(3) . .
O9 C49 C48 116.2(4) . .
O9 C49 C50 124.6(3) . .
C48 C49 C50 119.1(4) . .
C51 C50 C49 121.3(3) . .
C50 C51 C46 119.3(4) . .
C50 C51 C38 123.4(3) . .
C46 C51 C38 117.2(3) . .
C45 C52 S3 123.7(3) . .
C45 C52 S4 124.1(3) . .
S3 C52 S4 112.03(17) . .
C59 C53 C54 129.1(3) . .
C59 C53 S3 117.6(2) . .
C54 C53 S3 113.1(3) . .
C58 C54 C55 118.6(3) . .
C58 C54 C53 122.2(3) . .
C55 C54 C53 119.1(3) . .
C56 C55 C54 118.6(3) . .
N3 C56 C55 122.9(3) . .
N3 C57 C58 123.2(3) . .
C54 C58 C57 118.7(3) . .
C53 C59 C60 127.8(3) . .
C53 C59 S4 115.8(3) . .
C60 C59 S4 116.3(3) . .
C61 C60 C64 115.1(4) . .
C61 C60 C59 123.7(4) . .
C64 C60 C59 121.1(3) . .
C62 C61 C60 120.9(5) . .
N4 C62 C61 123.6(4) . .
N4 C63 C64 123.4(4) . .
C63 C64 C60 120.8(4) . .
O1 C65 C66 107.6(4) . .
O2 C66 C65 113.7(4) . .
O2 C67 C68 109.9(5) . .
O3 C68 C67 108.9(5) . .
O3 C69 C70 109.7(6) . .
O4B C70 O4A 82.0(9) . .
O4B C70 C69 133.0(14) . .
O4A C70 C69 112.5(9) . .
O4A C71 O4B 59.0(6) . .
O5 C72 C73 106.1(5) . .
O6A C73 O6B 113.3(11) . .
O6A C73 C72 109.9(7) . .
O6B C73 C72 117.2(9) . .
O9 C79 C80 107.3(4) . .
O10 C80 C79 112.7(4) . .
O10 C81 C82 109.2(3) . .
O11 C82 C81 107.8(4) . .
O11 C83 C84 109.5(5) . .
O12 C84 C83 110.9(5) . .
O13 C86 C87 113.2(4) . .
O14 C87 C86 108.9(4) . .
O14 C88 C89 101.5(12) . .
O15 C89 C88 109.1(17) . .
O15 C90 C91 114.9(13) . .
O16 C91 C90 102.6(13) . .
C6 N1 C5 116.6(4) . .
C6 N1 Pd1 123.5(2) . .
C5 N1 Pd1 119.9(3) . .
C11 N2 C12 118.1(3) . .
C11 N2 Pd2 121.6(2) . .
C12 N2 Pd2 120.0(3) . .
C57 N3 C56 117.7(3) . .
C57 N3 Pd1 124.1(2) . 3_775
C56 N3 Pd1 118.2(2) . 3_775
C63 N4 C62 116.0(4) . .
C63 N4 Pd2 122.7(3) . 3_775
C62 N4 Pd2 121.3(3) . 3_775
C41 O1 C65 115.3(3) . .
C67 O2 C66 113.4(5) . .
C68 O3 C69 112.9(6) . .
C70 O4A C71 102.3(12) . .
C70 O4A O4B 45.0(7) . .
C71 O4A O4B 62.2(12) . .
C70 O4B O4A 53.0(8) . .
C70 O4B C71 106.4(14) . .
O4A O4B C71 58.9(11) . .
C42 O5 C72 118.1(3) . .
C49 O9 C79 118.4(3) . .
C81 O10 C80 112.3(3) . .
C82 O11 C83 110.9(4) . .
C85 O12 C84 113.4(6) . .
C48 O13 C86 118.4(3) . .
C87 O14 C88 110.5(5) . .
C89 O15 C90 108.4(17) . .
C91 O16 C92 105.8(12) . .
C2 S1 C1 96.10(18) . .
C8 S2 C1 96.11(18) . .
C52 S3 C53 95.05(17) . .
C59 S4 C52 95.11(17) . .
Cl7B Cl7A C34 111.6(6) . .
Cl7A Cl7B C34 44.0(3) . .
Cl8B Cl8A C36 55.4(5) . .
Cl8A Cl8B C36 87.0(7) . .
Cl8A Cl8B C35 123.4(4) . .
C36 Cl8B C35 37.4(6) . .
C14 Pd1 C20 89.63(15) . .
C14 Pd1 N3 178.10(15) . 3_775
C20 Pd1 N3 91.35(12) . 3_775
C14 Pd1 N1 88.11(15) . .
C20 Pd1 N1 175.20(14) . .
N3 Pd1 N1 90.79(11) 3_775 .
C32 Pd2 C26 88.96(15) . .
C32 Pd2 N4 88.63(15) . 3_775
C26 Pd2 N4 177.50(12) . 3_775
C32 Pd2 N2 177.49(18) . .
C26 Pd2 N2 91.84(13) . .
N4 Pd2 N2 90.60(13) 3_775 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C38 1.362(4) .
C1 S2 1.755(4) .
C1 S1 1.766(4) .
C2 C8 1.359(6) .
C2 C3 1.470(5) .
C2 S1 1.761(3) .
C3 C7 1.399(5) .
C3 C4 1.403(7) .
C4 C5 1.383(6) .
C5 N1 1.352(5) .
C6 N1 1.335(6) .
C6 C7 1.359(6) .
C8 C9 1.486(5) .
C8 S2 1.737(4) .
C9 C13 1.387(5) .
C9 C10 1.390(5) .
C10 C11 1.396(5) .
C11 N2 1.345(5) .
C12 N2 1.358(5) .
C12 C13 1.383(5) .
C14 C15 1.373(7) .
C14 C19 1.391(7) .
C14 Pd1 1.996(3) .
C15 F3 1.353(7) .
C15 C16 1.400(6) .
C16 C17 1.376(11) .
C16 Cl2 1.723(7) .
C17 F2 1.345(5) .
C17 C18 1.379(11) .
C18 C19 1.408(6) .
C18 Cl1 1.700(7) .
C19 F1 1.331(7) .
C20 C21 1.377(5) .
C20 C25 1.385(6) .
C20 Pd1 2.009(4) .
C21 F4 1.345(6) .
C21 C22 1.410(7) .
C22 C23 1.388(10) .
C22 Cl3 1.722(5) .
C23 F5 1.343(7) .
C23 C24 1.399(9) .
C24 C25 1.364(7) .
C24 Cl4 1.710(6) .
C25 F6 1.351(5) .
C26 C27 1.380(6) .
C26 C31 1.394(5) .
C26 Pd2 2.014(4) .
C27 F7 1.350(4) .
C27 C28 1.395(6) .
C28 C29 1.369(5) .
C28 Cl5 1.716(4) .
C29 F8 1.358(5) .
C29 C30 1.411(6) .
C30 C31 1.370(6) .
C30 Cl6 1.724(4) .
C31 F9 1.346(4) .
C32 C33 1.374(8) .
C32 C37 1.393(7) .
C32 Pd2 2.001(4) .
C33 F10 1.323(7) .
C33 C34 1.377(7) .
C34 C35 1.405(18) .
C34 Cl7A 1.501(9) .
C34 Cl7B 2.011(12) .
C35 F11 1.341(7) .
C35 C36 1.38(2) .
C35 Cl8B 2.255(17) .
C36 C37 1.387(11) .
C36 Cl8B 1.603(7) .
C36 Cl8A 1.945(14) .
C37 F12 1.306(11) .
C38 C39 1.476(5) .
C38 C51 1.495(5) .
C39 C40 1.402(5) .
C39 C44 1.418(4) .
C40 C41 1.388(5) .
C41 O1 1.383(4) .
C41 C42 1.403(5) .
C42 O5 1.360(5) .
C42 C43 1.403(5) .
C43 C44 1.405(5) .
C44 C45 1.477(5) .
C45 C52 1.359(4) .
C45 C46 1.473(5) .
C46 C51 1.404(4) .
C46 C47 1.403(5) .
C47 C48 1.393(6) .
C48 O13 1.351(5) .
C48 C49 1.408(4) .
C49 O9 1.348(5) .
C49 C50 1.412(6) .
C50 C51 1.388(6) .
C52 S3 1.754(3) .
C52 S4 1.768(4) .
C53 C59 1.334(6) .
C53 C54 1.487(4) .
C53 S3 1.758(4) .
C54 C58 1.384(4) .
C54 C55 1.397(5) .
C55 C56 1.383(5) .
C56 N3 1.349(4) .
C57 N3 1.332(4) .
C57 C58 1.392(4) .
C59 C60 1.467(6) .
C59 S4 1.770(3) .
C60 C61 1.385(5) .
C60 C64 1.391(6) .
C61 C62 1.372(9) .
C62 N4 1.340(7) .
C63 N4 1.331(5) .
C63 C64 1.381(7) .
C65 O1 1.436(7) .
C65 C66 1.525(6) .
C66 O2 1.426(6) .
C67 O2 1.422(7) .
C67 C68 1.488(10) .
C68 O3 1.384(9) .
C69 O3 1.433(8) .
C69 C70 1.435(13) .
C70 O4B 1.164(14) .
C70 O4A 1.316(14) .
C71 O4A 1.63(2) .
C71 O4B 1.68(2) .
C72 O5 1.434(6) .
C72 C73 1.504(8) .
C73 O6A 1.397(17) .
C73 O6B 1.430(17) .
C79 O9 1.441(4) .
C79 C80 1.501(7) .
C80 O10 1.447(5) .
C81 O10 1.425(5) .
C81 C82 1.525(7) .
C82 O11 1.424(7) .
C83 O11 1.433(5) .
C83 C84 1.499(11) .
C84 O12 1.414(7) .
C85 O12 1.419(10) .
C86 O13 1.442(4) .
C86 C87 1.517(6) .
C87 O14 1.432(7) .
C88 O14 1.442(8) .
C88 C89 1.62(3) .
C89 O15 1.284(17) .
C90 O15 1.478(16) .
C90 C91 1.72(3) .
C91 O16 1.403(13) .
C92 O16 1.439(12) .
N1 Pd1 2.099(3) .
N2 Pd2 2.101(3) .
N3 Pd1 2.098(3) 3_775
N4 Pd2 2.092(3) 3_775
O4A O4B 1.631(12) .
Cl7A Cl7B 0.895(5) .
Cl8A Cl8B 1.189(7) .
Pd1 N3 2.098(3) 3_775
Pd2 N4 2.092(3) 3_775
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 -0.003 0.000 -0.002 2220 541 ' '
2 0.142 0.500 0.053 2220 540 ' '
