#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:32:05 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/47/7124780.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_7124780
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, C24 H12, 18(C H3 N O2)'
_chemical_formula_sum            'C226 H226 Cl16 F24 N26 O68 Pd4 S8'
_chemical_formula_weight         6099.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-06-23T11:57:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-12-10 deposited with the CCDC.
2016-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.134(2)
_cell_angle_beta                 99.808(3)
_cell_angle_gamma                110.635(3)
_cell_formula_units_Z            1
_cell_length_a                   17.8945(6)
_cell_length_b                   19.5103(6)
_cell_length_c                   20.5070(7)
_cell_measurement_reflns_used    15665
_cell_measurement_temperature    180.0(1)
_cell_measurement_theta_max      76.001
_cell_measurement_theta_min      2.635
_cell_volume                     6587.2(4)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.0(1)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54466
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         76.49
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    5.131
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.54873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.2066
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.0575
_platon_squeeze_details
;
The unit cell contains disordered nitromethane molecules which were not modelled 
but the corresponding density was taken into account using SQUEEZE/PLATON 
procedure. The unit cell contains 3 holes in which there are 565 electrons for a
total void volume of 1396 A3, which corresponds to approximately 18 nitromethane
molecules in the unit cell . 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         2.396
_refine_diff_density_min         -1.703
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1427
_refine_ls_number_reflns         26411
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1719P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2625
_reflns_number_gt                16298
_reflns_number_total             26411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc04610j2.cif
_cod_data_source_block           squeezed
_cod_database_code               7124780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.2185(4) 0.6561(4) 0.8824(3) 0.0436(15) Uani 1 d . . .
C2 C 0.1686(4) 0.6307(3) 0.8245(3) 0.0376(13) Uani 1 d . . .
C3 C 0.0919(4) 0.5665(4) 0.8183(3) 0.0409(14) Uani 1 d . . .
C4 C 0.0354(4) 0.5600(3) 0.8592(3) 0.0386(13) Uani 1 d . . .
H4 H 0.0442 0.5978 0.8906 0.046 Uiso 1 calc R . .
C5 C -0.0346(4) 0.4967(4) 0.8533(3) 0.0431(14) Uani 1 d . . .
C6 C -0.0466(4) 0.4408(3) 0.8060(4) 0.0439(15) Uani 1 d . . .
C7 C 0.0072(4) 0.4482(4) 0.7632(3) 0.0376(13) Uani 1 d . . .
H7 H -0.0026 0.4113 0.7306 0.045 Uiso 1 calc R . .
C8 C 0.0769(4) 0.5122(3) 0.7698(3) 0.0374(13) Uani 1 d . . .
C9 C 0.1386(4) 0.5228(4) 0.7262(3) 0.0368(13) Uani 1 d . . .
C10 C 0.1764(4) 0.5996(3) 0.7103(3) 0.0367(13) Uani 1 d . . .
C11 C 0.1980(4) 0.6196(4) 0.6481(4) 0.0443(15) Uani 1 d . . .
H11 H 0.1871 0.5835 0.6144 0.053 Uiso 1 calc R . .
C12 C 0.2352(5) 0.6923(4) 0.6371(3) 0.0471(15) Uani 1 d . . D
C13 C 0.2499(4) 0.7464(4) 0.6852(4) 0.0480(16) Uani 1 d . . .
C14 C 0.2279(4) 0.7287(4) 0.7472(3) 0.0410(14) Uani 1 d . . .
H14 H 0.2369 0.7653 0.7798 0.049 Uiso 1 calc R . .
C15 C 0.1917(3) 0.6535(4) 0.7590(3) 0.0368(13) Uani 1 d . . .
C16 C 0.2991(4) 0.6555(3) 1.0010(3) 0.0391(13) Uani 1 d . . .
C17 C 0.3537(4) 0.7034(3) 0.9705(3) 0.0399(13) Uani 1 d . . .
C18 C 0.3126(4) 0.6271(3) 1.0670(3) 0.0349(12) Uani 1 d . . .
C19 C 0.3735(4) 0.5979(3) 1.0854(3) 0.0389(13) Uani 1 d . . .
H19 H 0.4093 0.599 1.0571 0.047 Uiso 1 calc R . .
C20 C 0.3802(4) 0.5676(4) 1.1457(3) 0.0370(13) Uani 1 d . . .
H20 H 0.4212 0.5487 1.1573 0.044 Uiso 1 calc R . .
C21 C 0.2719(4) 0.5909(4) 1.1712(3) 0.0429(15) Uani 1 d . . .
H21 H 0.2366 0.5879 1.2004 0.051 Uiso 1 calc R . .
C22 C 0.2604(4) 0.6232(4) 1.1121(3) 0.0408(14) Uani 1 d . . .
H22 H 0.2189 0.6419 1.1025 0.049 Uiso 1 calc R . .
C23 C 0.4415(3) 0.7420(3) 0.9970(3) 0.0353(13) Uani 1 d . . .
C24 C 0.4679(4) 0.7676(3) 1.0634(3) 0.0395(14) Uani 1 d . . .
H24 H 0.4311 0.7587 1.0923 0.047 Uiso 1 calc R . .
C25 C 0.5495(3) 0.8064(4) 1.0857(3) 0.0387(13) Uani 1 d . . .
H25 H 0.5672 0.8228 1.1303 0.046 Uiso 1 calc R . .
C26 C 0.4978(4) 0.7584(3) 0.9545(3) 0.0374(13) Uani 1 d . . .
H26 H 0.4816 0.7437 0.9095 0.045 Uiso 1 calc R . .
C27 C 0.5789(4) 0.7974(4) 0.9816(3) 0.0414(14) Uani 1 d . . .
H27 H 0.617 0.807 0.9539 0.05 Uiso 1 calc R . .
C28 C 0.1681(4) 0.4703(4) 0.7125(4) 0.0465(16) Uani 1 d . . .
C29 C 0.2278(4) 0.3695(4) 0.7433(4) 0.0439(14) Uani 1 d . . .
C30 C 0.2830(4) 0.4198(4) 0.7135(4) 0.0432(14) Uani 1 d . . .
C31 C 0.2389(4) 0.3073(4) 0.7823(4) 0.0419(14) Uani 1 d . . .
C32 C 0.2027(5) 0.2363(4) 0.7575(4) 0.0573(19) Uani 1 d . . .
H32 H 0.1707 0.2249 0.7153 0.069 Uiso 1 calc R . .
C33 C 0.2142(5) 0.1812(4) 0.7958(4) 0.0515(17) Uani 1 d . . .
H33 H 0.1903 0.1328 0.7783 0.062 Uiso 1 calc R . .
C34 C 0.2868(5) 0.3210(4) 0.8447(4) 0.0466(16) Uani 1 d . . .
H34 H 0.3147 0.369 0.8623 0.056 Uiso 1 calc R . .
C35 C 0.2929(4) 0.2647(3) 0.8797(4) 0.0449(15) Uani 1 d . . .
H35 H 0.3231 0.2751 0.9225 0.054 Uiso 1 calc R . .
C36 C 0.3680(4) 0.4249(4) 0.7139(3) 0.0407(14) Uani 1 d . . .
C37 C 0.3931(4) 0.3672(3) 0.7107(3) 0.0396(13) Uani 1 d . . .
H37 H 0.356 0.3194 0.7089 0.047 Uiso 1 calc R . .
C38 C 0.4734(4) 0.3795(4) 0.7104(4) 0.0446(15) Uani 1 d . . .
H38 H 0.4892 0.3391 0.7081 0.053 Uiso 1 calc R . .
C39 C 0.4269(4) 0.4969(4) 0.7159(3) 0.0418(14) Uani 1 d . . .
H39 H 0.4124 0.5381 0.7175 0.05 Uiso 1 calc R . .
C40 C 0.5044(4) 0.5034(4) 0.7155(3) 0.0462(15) Uani 1 d . . .
H40 H 0.5427 0.5505 0.717 0.055 Uiso 1 calc R . .
C41 C 0.1642(4) 0.0368(4) 0.8740(4) 0.0446(15) Uani 1 d . . .
C42 C 0.1532(4) -0.0132(4) 0.8248(4) 0.0521(18) Uani 1 d . . .
C43 C 0.0755(5) -0.0616(5) 0.7933(5) 0.064(2) Uani 1 d . . .
C44 C 0.0102(4) -0.0600(4) 0.8182(5) 0.064(2) Uani 1 d . . .
C45 C 0.0189(4) -0.0109(5) 0.8689(5) 0.057(2) Uani 1 d . . .
C46 C 0.0952(4) 0.0371(3) 0.8956(4) 0.0439(15) Uani 1 d . . .
C47 C 0.2952(4) 0.0262(4) 0.9639(4) 0.0510(18) Uani 1 d . . .
C48 C 0.2555(5) -0.0062(4) 1.0142(5) 0.059(2) Uani 1 d . . .
C49 C 0.2702(6) -0.0621(6) 1.0472(5) 0.073(3) Uani 1 d . . .
C50 C 0.3281(5) -0.0880(5) 1.0306(5) 0.062(2) Uani 1 d . . .
C51 C 0.3695(5) -0.0570(4) 0.9813(4) 0.0570(19) Uani 1 d . . .
C52 C 0.3515(4) -0.0017(4) 0.9485(4) 0.0420(15) Uani 1 d . . .
C53 C 0.6416(4) 0.5117(4) 0.6243(4) 0.0494(17) Uani 1 d . . .
C54 C 0.6570(6) 0.5829(5) 0.6099(4) 0.062(2) Uani 1 d . . .
C55 C 0.6429(8) 0.6044(6) 0.5474(5) 0.088(3) Uani 1 d . . .
C56 C 0.6142(7) 0.5533(6) 0.4952(5) 0.084(3) Uani 1 d . . .
C57 C 0.5990(6) 0.4815(6) 0.5053(4) 0.067(2) Uani 1 d . . .
C58 C 0.6114(5) 0.4615(5) 0.5694(4) 0.0563(18) Uani 1 d . . .
C59 C 0.7759(4) 0.5234(4) 0.7177(3) 0.0473(16) Uani 1 d . . .
C60 C 0.8199(5) 0.5874(4) 0.7550(4) 0.0511(17) Uani 1 d . . .
C61 C 0.9004(5) 0.6301(5) 0.7522(5) 0.062(2) Uani 1 d . . .
C62 C 0.9360(5) 0.6051(6) 0.7093(5) 0.066(3) Uani 1 d . . .
C63 C 0.8961(5) 0.5406(7) 0.6705(5) 0.073(3) Uani 1 d . . .
C64 C 0.8167(5) 0.5017(5) 0.6769(4) 0.059(2) Uani 1 d . . .
C65 C -0.1283(5) 0.3200(4) 0.7595(5) 0.0584(19) Uani 1 d . . .
H65A H -0.0799 0.3074 0.7642 0.07 Uiso 1 calc R . .
H65B H -0.1402 0.3333 0.7144 0.07 Uiso 1 calc R . .
C66 C -0.1986(5) 0.2554(5) 0.7736(5) 0.067(2) Uani 1 d . . .
H66A H -0.2016 0.2117 0.7491 0.08 Uiso 1 calc R . .
H66B H -0.1905 0.2474 0.8205 0.08 Uiso 1 calc R . .
C67 C -0.3401(6) 0.2143(6) 0.7754(6) 0.085(3) Uani 1 d . . .
H67A H -0.33 0.2131 0.8233 0.102 Uiso 1 calc R . .
H67B H -0.348 0.1662 0.7562 0.102 Uiso 1 calc R . .
C68 C -0.4148(6) 0.2322(9) 0.7535(6) 0.104(5) Uani 1 d . . .
H68A H -0.3998 0.2844 0.7638 0.125 Uiso 1 calc R . .
H68B H -0.428 0.2245 0.7056 0.125 Uiso 1 calc R . .
C69 C -0.5424(16) 0.1350(12) 0.7424(10) 0.215(13) Uani 1 d U . .
H69A H -0.5468 0.0958 0.7721 0.258 Uiso 1 calc R . .
H69B H -0.5225 0.1225 0.7046 0.258 Uiso 1 calc R . .
C70 C -0.6260(12) 0.1339(18) 0.7178(14) 0.26(2) Uani 1 d D . .
H70A H -0.6614 0.087 0.6953 0.308 Uiso 1 calc R . .
H70B H -0.6501 0.1459 0.7532 0.308 Uiso 1 calc R . .
C71 C -0.6813(10) 0.1820(11) 0.6277(14) 0.209(14) Uani 1 d D . .
H71A H -0.6904 0.2277 0.626 0.313 Uiso 1 calc R . .
H71B H -0.7256 0.1455 0.6429 0.313 Uiso 1 calc R . .
H71C H -0.6777 0.1666 0.5843 0.313 Uiso 1 calc R . .
C72 C -0.1009(4) 0.5487(4) 0.9199(4) 0.0467(15) Uani 1 d . . .
H72A H -0.1582 0.5392 0.9187 0.056 Uiso 1 calc R . .
H72B H -0.0807 0.5894 0.8928 0.056 Uiso 1 calc R . .
C73 C -0.0556(5) 0.5700(4) 0.9909(4) 0.0499(16) Uani 1 d . . .
H73A H -0.0736 0.5293 1.0186 0.06 Uiso 1 calc R . .
H73B H 0.0023 0.5835 0.9927 0.06 Uiso 1 calc R . .
C74 C -0.0340(6) 0.6569(5) 1.0784(4) 0.065(2) Uani 1 d . . .
H74A H 0.0232 0.6638 1.0839 0.077 Uiso 1 calc R . .
H74B H -0.058 0.622 1.1094 0.077 Uiso 1 calc R . .
C75 C -0.0438(8) 0.7304(6) 1.0921(5) 0.083(3) Uani 1 d . . .
H75A H -0.016 0.7666 1.0636 0.1 Uiso 1 calc R . .
H75B H -0.1009 0.7244 1.0835 0.1 Uiso 1 calc R . .
C76 C -0.0087(9) 0.8243(6) 1.1742(6) 0.090(3) Uani 1 d . . .
H76A H -0.0616 0.8275 1.1587 0.108 Uiso 1 calc R . .
H76B H 0.0308 0.8606 1.1531 0.108 Uiso 1 calc R . .
C77 C 0.0132(9) 0.8381(11) 1.2456(9) 0.131(6) Uani 1 d . . .
H77A H -0.0003 0.8794 1.2587 0.157 Uiso 1 calc R . .
H77B H -0.0179 0.7955 1.2665 0.157 Uiso 1 calc R . .
C78 C 0.146(2) 0.935(2) 1.2642(18) 0.31(2) Uani 1 d U . .
H78A H 0.1131 0.9646 1.2628 0.461 Uiso 1 calc R . .
H78B H 0.1705 0.9409 1.2253 0.461 Uiso 1 calc R . .
H78C H 0.1878 0.9495 1.3031 0.461 Uiso 1 calc R . .
C79 C 0.2906(5) 0.8757(4) 0.7120(4) 0.0574(19) Uani 1 d . . .
H79A H 0.2421 0.8616 0.7316 0.069 Uiso 1 calc R . .
H79B H 0.292 0.9177 0.6864 0.069 Uiso 1 calc R . .
C80 C 0.3645(6) 0.8986(5) 0.7675(5) 0.072(3) Uani 1 d . . .
H80A H 0.3587 0.9307 0.8009 0.086 Uiso 1 calc R . .
H80B H 0.3703 0.8557 0.7884 0.086 Uiso 1 calc R . .
C81 C 0.5044(10) 0.9707(10) 0.7864(9) 0.131(6) Uani 1 d . . .
H81A H 0.5422 1.007 0.764 0.157 Uiso 1 calc R . .
H81B H 0.4893 0.9976 0.8185 0.157 Uiso 1 calc R . .
C82 C 0.5453(11) 0.9346(18) 0.8202(9) 0.205(14) Uani 1 d . . .
H82A H 0.5101 0.887 0.8309 0.247 Uiso 1 calc R . .
H82B H 0.5795 0.9623 0.8604 0.247 Uiso 1 calc R . .
C83 C 0.6506(16) 0.879(2) 0.8107(11) 0.269(18) Uani 1 d U . .
H83A H 0.6789 0.9031 0.854 0.323 Uiso 1 calc R . .
H83B H 0.6166 0.8287 0.8154 0.323 Uiso 1 calc R . .
C84 C 0.7072(15) 0.8844(16) 0.7631(15) 0.192(10) Uani 1 d . . .
H84A H 0.7194 0.9302 0.7414 0.231 Uiso 1 calc R . .
H84B H 0.7574 0.8794 0.7848 0.231 Uiso 1 calc R . .
C85 C 0.6726(19) 0.7657(14) 0.7243(18) 0.252(17) Uani 1 d . . .
H85A H 0.7297 0.7747 0.7346 0.378 Uiso 1 calc R . .
H85B H 0.6496 0.7368 0.6829 0.378 Uiso 1 calc R . .
H85C H 0.6467 0.7396 0.7588 0.378 Uiso 1 calc R . .
C86 C 0.2390(8) 0.6654(5) 0.5229(4) 0.078(3) Uani 1 d . . D
H86A H 0.1811 0.6376 0.5129 0.093 Uiso 1 calc R . .
H86B H 0.2673 0.6314 0.533 0.093 Uiso 1 calc R . .
C87 C 0.2651(13) 0.7063(7) 0.4658(6) 0.139(8) Uani 1 d . . .
H87A H 0.2658 0.6738 0.4302 0.167 Uiso 0.5 calc PR 1 A
H87B H 0.3187 0.7438 0.4783 0.167 Uiso 0.5 calc PR 1 A
H87C H 0.2433 0.7452 0.4578 0.167 Uiso 0.5 calc PR 2 A
H87D H 0.2511 0.6745 0.4257 0.167 Uiso 0.5 calc PR 2 A
C88A C 0.2249(14) 0.8188(10) 0.4740(9) 0.071(5) Uani 0.5 d P . .
H88A H 0.281 0.8439 0.4693 0.086 Uiso 0.5 calc PR 1 B
H88B H 0.222 0.8182 0.5208 0.086 Uiso 0.5 calc PR 1 B
C88B C 0.4292(14) 0.7803(10) 0.4538(9) 0.096(8) Uani 0.5 d PDU . .
H88C H 0.4084 0.8173 0.4358 0.115 Uiso 0.5 calc PR 2 C
H88D H 0.4192 0.7445 0.4174 0.115 Uiso 0.5 calc PR 2 C
C89A C 0.1713(13) 0.8560(10) 0.4377(11) 0.078(6) Uani 0.5 d P . D
H89A H 0.1969 0.9088 0.4467 0.093 Uiso 0.5 calc PR . .
H89B H 0.1637 0.8452 0.3903 0.093 Uiso 0.5 calc PR . .
C89B C 0.5171(13) 0.8165(15) 0.4710(15) 0.124(12) Uani 0.5 d PD . D
H89C H 0.5432 0.7805 0.4794 0.149 Uiso 0.5 calc PR . .
H89D H 0.538 0.8454 0.4353 0.149 Uiso 0.5 calc PR . .
C90A C 0.0414(17) 0.8627(14) 0.4260(11) 0.091(7) Uani 0.5 d P . D
H90A H 0.0385 0.8574 0.3785 0.11 Uiso 0.5 calc PR . .
H90B H 0.0607 0.9145 0.4398 0.11 Uiso 0.5 calc PR . .
C90B C 0.6130(15) 0.8931(16) 0.5470(18) 0.128(14) Uani 0.5 d P . D
H90C H 0.6379 0.914 0.5096 0.153 Uiso 0.5 calc PR . .
H90D H 0.6358 0.8569 0.5638 0.153 Uiso 0.5 calc PR . .
C91A C -0.0399(14) 0.8235(11) 0.4440(12) 0.082(6) Uani 0.5 d PU . .
H91A H -0.034 0.8212 0.4918 0.098 Uiso 0.5 calc PR . .
H91B H -0.0754 0.8506 0.4301 0.098 Uiso 0.5 calc PR . .
C91B C 0.6328(16) 0.9608(14) 0.6079(15) 0.101(8) Uani 0.5 d P . .
H91C H 0.6039 0.9417 0.6437 0.121 Uiso 0.5 calc PR . .
H91D H 0.6905 0.9821 0.6258 0.121 Uiso 0.5 calc PR . .
C92A C -0.1528(12) 0.7067(15) 0.4307(10) 0.089(7) Uani 0.5 d P . .
H92A H -0.1869 0.7355 0.4277 0.134 Uiso 0.5 calc PR . .
H92B H -0.1433 0.6929 0.4754 0.134 Uiso 0.5 calc PR . .
H92C H -0.179 0.6634 0.4013 0.134 Uiso 0.5 calc PR . .
C92B C 0.612(2) 1.0626(15) 0.6259(15) 0.126(12) Uani 0.5 d P . .
H92D H 0.6281 1.0458 0.6681 0.19 Uiso 0.5 calc PR . .
H92E H 0.5601 1.0678 0.6246 0.19 Uiso 0.5 calc PR . .
H92F H 0.6515 1.1091 0.6199 0.19 Uiso 0.5 calc PR . .
C93 C 0.4320(5) 0.4559(4) 1.0276(4) 0.0507(16) Uani 1 d . . .
C94 C 0.5120(5) 0.4602(4) 1.0560(3) 0.0462(15) Uani 1 d . . .
C95 C 0.4202(5) 0.4952(4) 0.9710(4) 0.0481(15) Uani 1 d . . .
C96 C 0.3406(5) 0.4917(4) 0.9425(4) 0.0539(17) Uani 1 d . . .
C97 C 0.3307(6) 0.5312(5) 0.8852(5) 0.066(2) Uani 1 d . . .
H97 H 0.2788 0.5288 0.8657 0.079 Uiso 1 calc R . .
C98 C 0.3962(6) 0.5729(5) 0.8582(5) 0.065(2) Uani 1 d . . .
H98 H 0.3879 0.598 0.8208 0.078 Uiso 1 calc R . .
C99 C 0.5239(5) 0.4219(4) 1.1132(4) 0.0544(18) Uani 1 d . . .
C100 C 0.4549(6) 0.3798(5) 1.1399(5) 0.068(2) Uani 1 d . . .
H100 H 0.4622 0.3545 1.1774 0.081 Uiso 1 calc R . .
C101 C 0.3790(7) 0.3753(5) 1.1126(5) 0.072(3) Uani 1 d . . .
H101 H 0.3354 0.3474 1.1317 0.086 Uiso 1 calc R . .
C102 C 0.3650(6) 0.4125(4) 1.0552(4) 0.0581(19) Uani 1 d . . .
C103 C 0.2850(5) 0.4098(5) 1.0252(5) 0.064(2) Uani 1 d . . .
H103 H 0.2402 0.3817 1.0429 0.076 Uiso 1 calc R . .
C104 C 0.2749(5) 0.4474(5) 0.9717(5) 0.063(2) Uani 1 d . . .
H104 H 0.2225 0.4443 0.9531 0.076 Uiso 1 calc R . .
N1 N 0.2583(3) 0.1951(3) 0.8567(3) 0.0398(12) Uani 1 d . . .
N2 N 0.5301(3) 0.4465(3) 0.7131(3) 0.0354(11) Uani 1 d . . .
N3 N 0.3301(3) 0.5641(3) 1.1886(3) 0.0366(11) Uani 1 d . . .
N4 N 0.6048(3) 0.8216(3) 1.0453(3) 0.0365(11) Uani 1 d . . .
O1 O -0.1152(3) 0.3795(3) 0.8046(3) 0.0487(11) Uani 1 d . . .
O2 O -0.2723(3) 0.2682(3) 0.7549(4) 0.0672(16) Uani 1 d . . .
O3 O -0.4818(10) 0.1993(10) 0.7756(8) 0.209(8) Uani 1 d . . .
O4 O -0.6073(12) 0.1915(10) 0.6724(10) 0.235(8) Uani 1 d DU . .
O5 O -0.0921(3) 0.4852(3) 0.8927(3) 0.0474(11) Uani 1 d . . .
O6 O -0.0730(4) 0.6301(3) 1.0131(3) 0.0580(13) Uani 1 d . . .
O7 O -0.0105(5) 0.7525(4) 1.1576(4) 0.086(2) Uani 1 d . . .
O8 O 0.0918(9) 0.8523(7) 1.2663(7) 0.145(4) Uani 1 d . . .
O9 O 0.2849(4) 0.8181(3) 0.6694(3) 0.0552(13) Uani 1 d . . .
O10 O 0.4335(4) 0.9359(4) 0.7384(4) 0.0791(19) Uani 1 d . . .
O11 O 0.5972(9) 0.9274(10) 0.7659(13) 0.262(11) Uani 1 d U . .
O12 O 0.6616(17) 0.8259(16) 0.7197(15) 0.36(2) Uani 1 d U . .
O13 O 0.2575(4) 0.7170(3) 0.5780(2) 0.0542(13) Uani 1 d . . .
O14A O 0.1938(9) 0.7441(8) 0.4432(6) 0.076(4) Uani 0.5 d P 1 D
O14B O 0.3786(10) 0.7436(8) 0.4990(6) 0.080(4) Uani 0.5 d P 2 D
O15A O 0.0916(9) 0.8302(8) 0.4590(7) 0.078(4) Uani 0.5 d P . .
O15B O 0.5309(10) 0.8604(8) 0.5269(7) 0.083(4) Uani 0.5 d P . .
O16A O -0.0763(10) 0.7494(9) 0.4124(8) 0.085(4) Uani 0.5 d P . .
O16B O 0.6052(11) 1.0121(8) 0.5758(8) 0.084(4) Uani 0.5 d P . .
F1 F 0.2169(3) -0.0176(3) 0.8000(3) 0.0661(13) Uani 1 d . . .
F2 F 0.1021(3) 0.0866(3) 0.9450(3) 0.0594(11) Uani 1 d . . .
F3 F -0.0653(3) -0.1068(3) 0.7894(3) 0.0845(17) Uani 1 d . . .
F4 F 0.1997(3) 0.0173(3) 1.0303(3) 0.0716(15) Uani 1 d . . .
F5 F 0.3925(2) 0.0260(2) 0.8995(2) 0.0497(9) Uani 1 d . . .
F6 F 0.3438(4) -0.1422(3) 1.0632(3) 0.0891(19) Uani 1 d . . .
F7 F 0.6850(5) 0.6340(3) 0.6615(3) 0.100(2) Uani 1 d . . .
F8 F 0.5931(4) 0.3909(3) 0.5788(2) 0.0802(16) Uani 1 d . . .
F9 F 0.6017(6) 0.5738(5) 0.4326(3) 0.127(3) Uani 1 d . . .
F10 F 0.7836(3) 0.6146(3) 0.7988(2) 0.0635(12) Uani 1 d . . .
F11 F 0.7779(3) 0.4395(3) 0.6372(3) 0.0711(13) Uani 1 d . . .
F12 F 1.0141(3) 0.6463(4) 0.7046(4) 0.104(3) Uani 1 d . . .
S1 S 0.19804(9) 0.62186(10) 0.95936(8) 0.0444(4) Uani 1 d . . .
S2 S 0.31713(9) 0.72412(9) 0.89040(8) 0.0431(4) Uani 1 d . . .
S3 S 0.13515(10) 0.38082(9) 0.74160(10) 0.0477(4) Uani 1 d . . .
S4 S 0.25228(10) 0.48676(10) 0.67383(9) 0.0474(4) Uani 1 d . . .
Cl1 Cl 0.06519(17) -0.12422(14) 0.72899(14) 0.0836(7) Uani 1 d . . .
Cl2 Cl -0.06522(12) -0.00963(14) 0.90004(16) 0.0810(7) Uani 1 d . . .
Cl4 Cl 0.2173(2) -0.10125(19) 1.10931(18) 0.1064(11) Uani 1 d . . .
Cl5 Cl 0.44156(11) -0.08881(10) 0.96049(12) 0.0598(5) Uani 1 d . . .
Cl6 Cl 0.5658(3) 0.4176(2) 0.43871(12) 0.1066(11) Uani 1 d . . .
Cl7 Cl 0.95090(17) 0.71092(14) 0.80067(18) 0.0984(10) Uani 1 d . . .
Cl8 Cl 0.94279(18) 0.5103(2) 0.61521(15) 0.1039(11) Uani 1 d . . .
Cl9 Cl 0.6651(4) 0.69622(19) 0.5332(2) 0.179(3) Uani 1 d . . .
Pd1 Pd 0.27600(3) 0.10926(2) 0.91365(2) 0.03773(13) Uani 1 d . . .
Pd2 Pd 0.65539(3) 0.47700(3) 0.71665(2) 0.03785(13) 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 0.0181 0.0091 '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 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
C2 C1 S1 124.3(5) . .
C2 C1 S2 123.9(5) . .
S1 C1 S2 111.7(4) . .
C1 C2 C3 122.6(5) . .
C1 C2 C15 123.4(6) . .
C3 C2 C15 112.9(6) . .
C8 C3 C4 119.8(6) . .
C8 C3 C2 117.8(6) . .
C4 C3 C2 122.4(6) . .
C3 C4 C5 120.3(6) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
O5 C5 C6 117.1(6) . .
O5 C5 C4 124.0(7) . .
C6 C5 C4 119.0(6) . .
O1 C6 C7 123.4(7) . .
O1 C6 C5 115.5(6) . .
C7 C6 C5 121.1(6) . .
C6 C7 C8 119.1(6) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
C3 C8 C7 120.7(6) . .
C3 C8 C9 117.5(6) . .
C7 C8 C9 121.8(6) . .
C28 C9 C10 122.0(5) . .
C28 C9 C8 123.3(6) . .
C10 C9 C8 113.6(5) . .
C15 C10 C11 119.1(6) . .
C15 C10 C9 117.7(6) . .
C11 C10 C9 123.2(6) . .
C12 C11 C10 120.3(7) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C13 C12 C11 120.9(6) . .
C13 C12 O13 114.7(6) . .
C11 C12 O13 124.3(7) . .
C12 C13 O9 117.3(6) . .
C12 C13 C14 120.4(6) . .
O9 C13 C14 122.2(7) . .
C13 C14 C15 118.5(7) . .
C13 C14 H14 120.8 . .
C15 C14 H14 120.8 . .
C10 C15 C14 120.8(6) . .
C10 C15 C2 118.0(5) . .
C14 C15 C2 121.2(6) . .
C17 C16 C18 128.2(6) . .
C17 C16 S1 117.3(5) . .
C18 C16 S1 114.5(4) . .
C16 C17 C23 127.2(6) . .
C16 C17 S2 116.4(5) . .
C23 C17 S2 116.4(4) . .
C19 C18 C22 117.1(6) . .
C19 C18 C16 121.7(6) . .
C22 C18 C16 121.1(6) . .
C20 C19 C18 119.4(6) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
N3 C20 C19 123.2(6) . .
N3 C20 H20 118.4 . .
C19 C20 H20 118.4 . .
N3 C21 C22 123.9(6) . .
N3 C21 H21 118.1 . .
C22 C21 H21 118.1 . .
C21 C22 C18 118.8(6) . .
C21 C22 H22 120.6 . .
C18 C22 H22 120.6 . .
C24 C23 C26 119.1(5) . .
C24 C23 C17 120.3(6) . .
C26 C23 C17 120.3(6) . .
C25 C24 C23 118.9(6) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
N4 C25 C24 122.5(6) . .
N4 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
C27 C26 C23 117.8(6) . .
C27 C26 H26 121.1 . .
C23 C26 H26 121.1 . .
N4 C27 C26 123.4(6) . .
N4 C27 H27 118.3 . .
C26 C27 H27 118.3 . .
C9 C28 S4 123.7(5) . .
C9 C28 S3 123.8(5) . .
S4 C28 S3 112.0(4) . .
C30 C29 C31 127.6(6) . .
C30 C29 S3 117.0(5) . .
C31 C29 S3 115.3(5) . .
C29 C30 C36 126.3(6) . .
C29 C30 S4 116.5(5) . .
C36 C30 S4 117.2(5) . .
C32 C31 C34 117.8(6) . .
C32 C31 C29 121.5(7) . .
C34 C31 C29 120.7(6) . .
C31 C32 C33 119.1(7) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
N1 C33 C32 122.3(7) . .
N1 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
C35 C34 C31 119.7(7) . .
C35 C34 H34 120.2 . .
C31 C34 H34 120.2 . .
N1 C35 C34 123.7(7) . .
N1 C35 H35 118.2 . .
C34 C35 H35 118.2 . .
C37 C36 C39 118.0(6) . .
C37 C36 C30 125.6(6) . .
C39 C36 C30 116.4(6) . .
C36 C37 C38 119.7(6) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
N2 C38 C37 123.4(6) . .
N2 C38 H38 118.3 . .
C37 C38 H38 118.3 . .
C40 C39 C36 117.9(6) . .
C40 C39 H39 121 . .
C36 C39 H39 121 . .
N2 C40 C39 124.6(6) . .
N2 C40 H40 117.7 . .
C39 C40 H40 117.7 . .
C42 C41 C46 116.6(6) . .
C42 C41 Pd1 121.7(5) . .
C46 C41 Pd1 121.7(5) . .
C41 C42 F1 121.0(6) . .
C41 C42 C43 123.1(7) . .
F1 C42 C43 115.8(8) . .
C44 C43 C42 117.4(9) . .
C44 C43 Cl1 121.6(7) . .
C42 C43 Cl1 120.9(7) . .
C43 C44 C45 121.2(7) . .
C43 C44 F3 118.6(9) . .
C45 C44 F3 120.1(8) . .
C44 C45 C46 118.9(7) . .
C44 C45 Cl2 120.6(6) . .
C46 C45 Cl2 120.5(7) . .
F2 C46 C45 117.8(6) . .
F2 C46 C41 119.6(6) . .
C45 C46 C41 122.6(7) . .
C52 C47 C48 115.6(6) . .
C52 C47 Pd1 119.7(5) . .
C48 C47 Pd1 124.6(6) . .
F4 C48 C49 118.7(8) . .
F4 C48 C47 118.3(6) . .
C49 C48 C47 123.0(8) . .
C48 C49 C50 119.6(8) . .
C48 C49 Cl4 120.7(8) . .
C50 C49 Cl4 119.7(7) . .
F6 C50 C51 120.5(8) . .
F6 C50 C49 120.1(8) . .
C51 C50 C49 119.4(7) . .
C50 C51 C52 118.9(8) . .
C50 C51 Cl5 119.7(6) . .
C52 C51 Cl5 121.3(6) . .
F5 C52 C51 116.7(6) . .
F5 C52 C47 119.9(5) . .
C51 C52 C47 123.4(7) . .
C54 C53 C58 114.6(7) . .
C54 C53 Pd2 124.8(7) . .
C58 C53 Pd2 120.5(5) . .
F7 C54 C55 119.0(8) . .
F7 C54 C53 117.2(7) . .
C55 C54 C53 123.7(9) . .
C56 C55 C54 119.4(9) . .
C56 C55 Cl9 119.7(8) . .
C54 C55 Cl9 120.8(9) . .
F9 C56 C57 119.3(11) . .
F9 C56 C55 120.3(10) . .
C57 C56 C55 120.4(9) . .
C56 C57 C58 118.5(10) . .
C56 C57 Cl6 119.9(7) . .
C58 C57 Cl6 121.6(8) . .
F8 C58 C57 117.8(8) . .
F8 C58 C53 118.8(6) . .
C57 C58 C53 123.3(8) . .
C64 C59 C60 114.8(7) . .
C64 C59 Pd2 125.0(7) . .
C60 C59 Pd2 119.5(6) . .
C59 C60 F10 119.5(6) . .
C59 C60 C61 124.6(8) . .
F10 C60 C61 115.9(7) . .
C62 C61 C60 116.6(9) . .
C62 C61 Cl7 122.0(7) . .
C60 C61 Cl7 121.4(8) . .
C61 C62 F12 117.9(10) . .
C61 C62 C63 122.4(8) . .
F12 C62 C63 119.7(9) . .
C62 C63 C64 117.0(9) . .
C62 C63 Cl8 121.4(7) . .
C64 C63 Cl8 121.6(9) . .
F11 C64 C59 119.2(7) . .
F11 C64 C63 116.1(9) . .
C59 C64 C63 124.6(10) . .
O1 C65 C66 108.8(7) . .
O1 C65 H65A 109.9 . .
C66 C65 H65A 109.9 . .
O1 C65 H65B 109.9 . .
C66 C65 H65B 109.9 . .
H65A C65 H65B 108.3 . .
O2 C66 C65 110.4(8) . .
O2 C66 H66A 109.6 . .
C65 C66 H66A 109.6 . .
O2 C66 H66B 109.6 . .
C65 C66 H66B 109.6 . .
H66A C66 H66B 108.1 . .
O2 C67 C68 109.7(10) . .
O2 C67 H67A 109.7 . .
C68 C67 H67A 109.7 . .
O2 C67 H67B 109.7 . .
C68 C67 H67B 109.7 . .
H67A C67 H67B 108.2 . .
O3 C68 C67 121.9(15) . .
O3 C68 H68A 106.9 . .
C67 C68 H68A 106.9 . .
O3 C68 H68B 106.9 . .
C67 C68 H68B 106.9 . .
H68A C68 H68B 106.7 . .
O3 C69 C70 120(3) . .
O3 C69 H69A 107.3 . .
C70 C69 H69A 107.3 . .
O3 C69 H69B 107.3 . .
C70 C69 H69B 107.3 . .
H69A C69 H69B 106.9 . .
O4 C70 C69 98.8(16) . .
O4 C70 H70A 112 . .
C69 C70 H70A 112 . .
O4 C70 H70B 112 . .
C69 C70 H70B 112 . .
H70A C70 H70B 109.7 . .
O4 C71 H71A 109.5 . .
O4 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
O4 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O5 C72 C73 112.4(6) . .
O5 C72 H72A 109.1 . .
C73 C72 H72A 109.1 . .
O5 C72 H72B 109.1 . .
C73 C72 H72B 109.1 . .
H72A C72 H72B 107.9 . .
O6 C73 C72 106.8(6) . .
O6 C73 H73A 110.4 . .
C72 C73 H73A 110.4 . .
O6 C73 H73B 110.4 . .
C72 C73 H73B 110.4 . .
H73A C73 H73B 108.6 . .
O6 C74 C75 108.5(7) . .
O6 C74 H74A 110 . .
C75 C74 H74A 110 . .
O6 C74 H74B 110 . .
C75 C74 H74B 110 . .
H74A C74 H74B 108.4 . .
O7 C75 C74 107.2(8) . .
O7 C75 H75A 110.3 . .
C74 C75 H75A 110.3 . .
O7 C75 H75B 110.3 . .
C74 C75 H75B 110.3 . .
H75A C75 H75B 108.5 . .
O7 C76 C77 108.5(12) . .
O7 C76 H76A 110 . .
C77 C76 H76A 110 . .
O7 C76 H76B 110 . .
C77 C76 H76B 110 . .
H76A C76 H76B 108.4 . .
O8 C77 C76 111.2(15) . .
O8 C77 H77A 109.4 . .
C76 C77 H77A 109.4 . .
O8 C77 H77B 109.4 . .
C76 C77 H77B 109.4 . .
H77A C77 H77B 108 . .
O8 C78 H78A 109.5 . .
O8 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
O8 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
O9 C79 C80 114.4(8) . .
O9 C79 H79A 108.7 . .
C80 C79 H79A 108.7 . .
O9 C79 H79B 108.7 . .
C80 C79 H79B 108.7 . .
H79A C79 H79B 107.6 . .
O10 C80 C79 107.2(7) . .
O10 C80 H80A 110.3 . .
C79 C80 H80A 110.3 . .
O10 C80 H80B 110.3 . .
C79 C80 H80B 110.3 . .
H80A C80 H80B 108.5 . .
C82 C81 O10 122.8(19) . .
C82 C81 H81A 106.6 . .
O10 C81 H81A 106.6 . .
C82 C81 H81B 106.6 . .
O10 C81 H81B 106.6 . .
H81A C81 H81B 106.6 . .
C81 C82 O11 98.2(18) . .
C81 C82 H82A 112.1 . .
O11 C82 H82A 112.1 . .
C81 C82 H82B 112.1 . .
O11 C82 H82B 112.1 . .
H82A C82 H82B 109.8 . .
C84 C83 O11 96(2) . .
C84 C83 H83A 112.6 . .
O11 C83 H83A 112.6 . .
C84 C83 H83B 112.6 . .
O11 C83 H83B 112.6 . .
H83A C83 H83B 110.1 . .
O12 C84 C83 101(3) . .
O12 C84 H84A 111.6 . .
C83 C84 H84A 111.6 . .
O12 C84 H84B 111.6 . .
C83 C84 H84B 111.6 . .
H84A C84 H84B 109.4 . .
O12 C85 H85A 109.5 . .
O12 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
O12 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O13 C86 C87 108.0(8) . .
O13 C86 H86A 110.1 . .
C87 C86 H86A 110.1 . .
O13 C86 H86B 110.1 . .
C87 C86 H86B 110.1 . .
H86A C86 H86B 108.4 . .
C86 C87 O14A 103.0(13) . .
C86 C87 O14B 98.1(11) . .
O14A C87 O14B 134.9(10) . .
C86 C87 H87A 111.2 . .
O14A C87 H87A 111.2 . .
O14B C87 H87A 97.2 . .
C86 C87 H87B 111.2 . .
O14A C87 H87B 111.2 . .
O14B C87 H87B 23.9 . .
H87A C87 H87B 109.1 . .
C86 C87 H87C 112.1 . .
O14A C87 H87C 22.8 . .
O14B C87 H87C 112.1 . .
H87A C87 H87C 122.4 . .
H87B C87 H87C 88.4 . .
C86 C87 H87D 112.1 . .
O14A C87 H87D 96 . .
O14B C87 H87D 112.1 . .
H87A C87 H87D 15.8 . .
H87B C87 H87D 120.9 . .
H87C C87 H87D 109.8 . .
O14A C88A C89A 105.3(18) . .
O14A C88A H88A 110.7 . .
C89A C88A H88A 110.7 . .
O14A C88A H88B 110.7 . .
C89A C88A H88B 110.7 . .
H88A C88A H88B 108.8 . .
O14B C88B C89B 125(2) . .
O14B C88B H88C 106.2 . .
C89B C88B H88C 106.2 . .
O14B C88B H88D 106.2 . .
C89B C88B H88D 106.2 . .
H88C C88B H88D 106.4 . .
O15A C89A C88A 110.1(13) . .
O15A C89A H89A 109.6 . .
C88A C89A H89A 109.6 . .
O15A C89A H89B 109.6 . .
C88A C89A H89B 109.6 . .
H89A C89A H89B 108.2 . .
O15B C89B C88B 105.6(17) . .
O15B C89B H89C 110.6 . .
C88B C89B H89C 110.6 . .
O15B C89B H89D 110.6 . .
C88B C89B H89D 110.6 . .
H89C C89B H89D 108.7 . .
O15A C90A C91A 105.5(16) . .
O15A C90A H90A 110.6 . .
C91A C90A H90A 110.6 . .
O15A C90A H90B 110.6 . .
C91A C90A H90B 110.6 . .
H90A C90A H90B 108.8 . .
O15B C90B C91B 109(2) . .
O15B C90B H90C 109.8 . .
C91B C90B H90C 109.8 . .
O15B C90B H90D 109.8 . .
C91B C90B H90D 109.8 . .
H90C C90B H90D 108.3 . .
O16A C91A C90A 110.8(18) . .
O16A C91A H91A 109.5 . .
C90A C91A H91A 109.5 . .
O16A C91A H91B 109.5 . .
C90A C91A H91B 109.5 . .
H91A C91A H91B 108.1 . .
O16B C91B C90B 104(2) . .
O16B C91B H91C 111 . .
C90B C91B H91C 111 . .
O16B C91B H91D 111 . .
C90B C91B H91D 111 . .
H91C C91B H91D 109 . .
O16A C92A H92A 109.5 . .
O16A C92A H92B 109.5 . .
H92A C92A H92B 109.5 . .
O16A C92A H92C 109.5 . .
H92A C92A H92C 109.5 . .
H92B C92A H92C 109.5 . .
O16B C92B H92D 109.5 . .
O16B C92B H92E 109.5 . .
H92D C92B H92E 109.5 . .
O16B C92B H92F 109.5 . .
H92D C92B H92F 109.5 . .
H92E C92B H92F 109.5 . .
C102 C93 C95 120.3(8) . .
C102 C93 C94 120.4(7) . .
C95 C93 C94 119.3(7) . .
C99 C94 C95 120.1(7) . 2_667
C99 C94 C93 119.4(7) . .
C95 C94 C93 120.5(7) 2_667 .
C93 C95 C96 119.8(7) . .
C93 C95 C94 120.1(7) . 2_667
C96 C95 C94 120.0(7) . 2_667
C104 C96 C95 118.0(8) . .
C104 C96 C97 123.5(8) . .
C95 C96 C97 118.5(8) . .
C98 C97 C96 121.4(8) . .
C98 C97 H97 119.3 . .
C96 C97 H97 119.3 . .
C97 C98 C99 120.8(8) . 2_667
C97 C98 H98 119.6 . .
C99 C98 H98 119.6 2_667 .
C98 C99 C94 119.2(8) 2_667 .
C98 C99 C100 122.5(8) 2_667 .
C94 C99 C100 118.4(8) . .
C101 C100 C99 122.2(9) . .
C101 C100 H100 118.9 . .
C99 C100 H100 118.9 . .
C100 C101 C102 120.8(9) . .
C100 C101 H101 119.6 . .
C102 C101 H101 119.6 . .
C93 C102 C101 118.8(9) . .
C93 C102 C103 118.7(8) . .
C101 C102 C103 122.5(8) . .
C104 C103 C102 120.3(8) . .
C104 C103 H103 119.8 . .
C102 C103 H103 119.8 . .
C103 C104 C96 122.8(8) . .
C103 C104 H104 118.6 . .
C96 C104 H104 118.6 . .
C35 N1 C33 117.4(6) . .
C35 N1 Pd1 121.3(5) . .
C33 N1 Pd1 121.3(5) . .
C38 N2 C40 116.3(5) . .
C38 N2 Pd2 129.3(4) . .
C40 N2 Pd2 114.3(4) . .
C21 N3 C20 117.7(5) . .
C21 N3 Pd2 119.3(4) . 2_667
C20 N3 Pd2 123.0(4) . 2_667
C27 N4 C25 118.2(5) . .
C27 N4 Pd1 124.8(4) . 2_667
C25 N4 Pd1 116.7(4) . 2_667
C6 O1 C65 117.7(6) . .
C66 O2 C67 113.7(8) . .
C68 O3 C69 122(2) . .
C71 O4 C70 107(2) . .
C5 O5 C72 117.0(5) . .
C74 O6 C73 113.4(6) . .
C75 O7 C76 112.0(9) . .
C77 O8 C78 114(2) . .
C13 O9 C79 120.2(6) . .
C81 O10 C80 112.6(10) . .
C82 O11 C83 98(2) . .
C85 O12 C84 121(3) . .
C12 O13 C86 119.3(6) . .
C88A O14A C87 108.0(13) . .
C88B O14B C87 116.5(13) . .
C90A O15A C89A 111.2(15) . .
C89B O15B C90B 108(2) . .
C92A O16A C91A 113.9(17) . .
C92B O16B C91B 104(2) . .
C16 S1 C1 96.0(3) . .
C17 S2 C1 95.8(3) . .
C29 S3 C28 94.4(3) . .
C30 S4 C28 94.9(3) . .
C47 Pd1 C41 87.3(3) . .
C47 Pd1 N4 89.4(2) . 2_667
C41 Pd1 N4 176.0(2) . 2_667
C47 Pd1 N1 177.0(3) . .
C41 Pd1 N1 92.7(2) . .
N4 Pd1 N1 90.5(2) 2_667 .
C53 Pd2 C59 85.7(3) . .
C53 Pd2 N2 89.5(2) . .
C59 Pd2 N2 170.4(3) . .
C53 Pd2 N3 177.2(3) . 2_667
C59 Pd2 N3 94.3(2) . 2_667
N2 Pd2 N3 90.98(19) . 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.331(10) .
C1 S1 1.762(6) .
C1 S2 1.775(6) .
C2 C3 1.483(8) .
C2 C15 1.496(8) .
C3 C8 1.374(10) .
C3 C4 1.394(9) .
C4 C5 1.402(9) .
C4 H4 0.93 .
C5 O5 1.371(8) .
C5 C6 1.393(11) .
C6 O1 1.375(7) .
C6 C7 1.380(9) .
C7 C8 1.407(9) .
C7 H7 0.93 .
C8 C9 1.495(8) .
C9 C28 1.355(10) .
C9 C10 1.473(8) .
C10 C15 1.370(10) .
C10 C11 1.412(9) .
C11 C12 1.375(10) .
C11 H11 0.93 .
C12 C13 1.367(11) .
C12 O13 1.375(8) .
C13 O9 1.380(8) .
C13 C14 1.403(9) .
C14 C15 1.420(9) .
C14 H14 0.93 .
C16 C17 1.336(8) .
C16 C18 1.478(8) .
C16 S1 1.751(6) .
C17 C23 1.485(8) .
C17 S2 1.765(7) .
C18 C19 1.398(9) .
C18 C22 1.407(9) .
C19 C20 1.377(8) .
C19 H19 0.93 .
C20 N3 1.343(8) .
C20 H20 0.93 .
C21 N3 1.320(8) .
C21 C22 1.385(9) .
C21 H21 0.93 .
C22 H22 0.93 .
C23 C24 1.393(10) .
C23 C26 1.397(9) .
C24 C25 1.382(8) .
C24 H24 0.93 .
C25 N4 1.352(8) .
C25 H25 0.93 .
C26 C27 1.392(9) .
C26 H26 0.93 .
C27 N4 1.335(9) .
C27 H27 0.93 .
C28 S4 1.751(7) .
C28 S3 1.776(7) .
C29 C30 1.356(9) .
C29 C31 1.507(9) .
C29 S3 1.742(7) .
C30 C36 1.488(9) .
C30 S4 1.741(7) .
C31 C32 1.361(11) .
C31 C34 1.381(11) .
C32 C33 1.386(10) .
C32 H32 0.93 .
C33 N1 1.330(9) .
C33 H33 0.93 .
C34 C35 1.339(9) .
C34 H34 0.93 .
C35 N1 1.325(9) .
C35 H35 0.93 .
C36 C37 1.356(9) .
C36 C39 1.424(9) .
C37 C38 1.373(9) .
C37 H37 0.93 .
C38 N2 1.337(9) .
C38 H38 0.93 .
C39 C40 1.348(10) .
C39 H39 0.93 .
C40 N2 1.347(9) .
C40 H40 0.93 .
C41 C42 1.342(11) .
C41 C46 1.382(10) .
C41 Pd1 2.028(6) .
C42 F1 1.354(9) .
C42 C43 1.416(11) .
C43 C44 1.362(13) .
C43 Cl1 1.738(10) .
C44 C45 1.364(13) .
C44 F3 1.364(8) .
C45 C46 1.372(10) .
C45 Cl2 1.739(8) .
C46 F2 1.357(9) .
C47 C52 1.379(10) .
C47 C48 1.381(11) .
C47 Pd1 2.021(7) .
C48 F4 1.322(9) .
C48 C49 1.363(11) .
C49 C50 1.391(13) .
C49 Cl4 1.735(9) .
C50 F6 1.338(9) .
C50 C51 1.372(12) .
C51 C52 1.378(10) .
C51 Cl5 1.726(9) .
C52 F5 1.347(8) .
C53 C54 1.361(11) .
C53 C58 1.389(12) .
C53 Pd2 2.018(7) .
C54 F7 1.353(11) .
C54 C55 1.361(13) .
C55 C56 1.360(16) .
C55 Cl9 1.729(11) .
C56 F9 1.352(10) .
C56 C57 1.354(15) .
C57 C58 1.376(11) .
C57 Cl6 1.722(10) .
C58 F8 1.323(10) .
C59 C64 1.354(11) .
C59 C60 1.365(11) .
C59 Pd2 2.020(6) .
C60 F10 1.396(10) .
C60 C61 1.398(11) .
C61 C62 1.351(14) .
C61 Cl7 1.725(10) .
C62 F12 1.366(9) .
C62 C63 1.377(16) .
C63 C64 1.383(12) .
C63 Cl8 1.732(11) .
C64 F11 1.352(11) .
C65 O1 1.411(10) .
C65 C66 1.504(11) .
C65 H65A 0.97 .
C65 H65B 0.97 .
C66 O2 1.416(11) .
C66 H66A 0.97 .
C66 H66B 0.97 .
C67 O2 1.425(9) .
C67 C68 1.495(16) .
C67 H67A 0.97 .
C67 H67B 0.97 .
C68 O3 1.304(19) .
C68 H68A 0.97 .
C68 H68B 0.97 .
C69 O3 1.41(2) .
C69 C70 1.49(3) .
C69 H69A 0.97 .
C69 H69B 0.97 .
C70 O4 1.446(17) .
C70 H70A 0.97 .
C70 H70B 0.97 .
C71 O4 1.429(16) .
C71 H71A 0.96 .
C71 H71B 0.96 .
C71 H71C 0.96 .
C72 O5 1.428(9) .
C72 C73 1.518(11) .
C72 H72A 0.97 .
C72 H72B 0.97 .
C73 O6 1.408(9) .
C73 H73A 0.97 .
C73 H73B 0.97 .
C74 O6 1.405(10) .
C74 C75 1.535(14) .
C74 H74A 0.97 .
C74 H74B 0.97 .
C75 O7 1.375(12) .
C75 H75A 0.97 .
C75 H75B 0.97 .
C76 O7 1.429(13) .
C76 C77 1.45(2) .
C76 H76A 0.97 .
C76 H76B 0.97 .
C77 O8 1.326(18) .
C77 H77A 0.97 .
C77 H77B 0.97 .
C78 O8 1.56(3) .
C78 H78A 0.96 .
C78 H78B 0.96 .
C78 H78C 0.96 .
C79 O9 1.386(10) .
C79 C80 1.519(13) .
C79 H79A 0.97 .
C79 H79B 0.97 .
C80 O10 1.426(11) .
C80 H80A 0.97 .
C80 H80B 0.97 .
C81 C82 1.31(3) .
C81 O10 1.415(16) .
C81 H81A 0.97 .
C81 H81B 0.97 .
C82 O11 1.60(2) .
C82 H82A 0.97 .
C82 H82B 0.97 .
C83 C84 1.50(3) .
C83 O11 1.73(4) .
C83 H83A 0.97 .
C83 H83B 0.97 .
C84 O12 1.36(3) .
C84 H84A 0.97 .
C84 H84B 0.97 .
C85 O12 1.26(3) .
C85 H85A 0.96 .
C85 H85B 0.96 .
C85 H85C 0.96 .
C86 O13 1.425(11) .
C86 C87 1.468(12) .
C86 H86A 0.97 .
C86 H86B 0.97 .
C87 O14A 1.69(2) .
C87 O14B 1.90(3) .
C87 H87A 0.97 .
C87 H87B 0.97 .
C87 H87C 0.97 .
C87 H87D 0.97 .
C88A O14A 1.46(2) .
C88A C89A 1.50(3) .
C88A H88A 0.97 .
C88A H88B 0.97 .
C88B O14B 1.422(18) .
C88B C89B 1.457(18) .
C88B H88C 0.97 .
C88B H88D 0.97 .
C89A O15A 1.48(2) .
C89A H89A 0.97 .
C89A H89B 0.97 .
C89B O15B 1.36(2) .
C89B H89C 0.97 .
C89B H89D 0.97 .
C90A O15A 1.36(3) .
C90A C91A 1.50(3) .
C90A H90A 0.97 .
C90A H90B 0.97 .
C90B O15B 1.37(3) .
C90B C91B 1.72(4) .
C90B H90C 0.97 .
C90B H90D 0.97 .
C91A O16A 1.46(3) .
C91A H91A 0.97 .
C91A H91B 0.97 .
C91B O16B 1.39(3) .
C91B H91C 0.97 .
C91B H91D 0.97 .
C92A O16A 1.44(3) .
C92A H92A 0.96 .
C92A H92B 0.96 .
C92A H92C 0.96 .
C92B O16B 1.38(3) .
C92B H92D 0.96 .
C92B H92E 0.96 .
C92B H92F 0.96 .
C93 C102 1.411(11) .
C93 C95 1.421(11) .
C93 C94 1.423(11) .
C94 C99 1.419(11) .
C94 C95 1.422(10) 2_667
C95 C96 1.422(11) .
C95 C94 1.422(10) 2_667
C96 C104 1.420(12) .
C96 C97 1.427(13) .
C97 C98 1.376(14) .
C97 H97 0.93 .
C98 C99 1.418(12) 2_667
C98 H98 0.93 .
C99 C98 1.418(12) 2_667
C99 C100 1.419(13) .
C100 C101 1.349(15) .
C100 H100 0.93 .
C101 C102 1.417(13) .
C101 H101 0.93 .
C102 C103 1.440(13) .
C103 C104 1.343(14) .
C103 H103 0.93 .
C104 H104 0.93 .
N1 Pd1 2.127(5) .
N2 Pd2 2.095(5) .
N3 Pd2 2.114(5) 2_667
N4 Pd1 2.105(5) 2_667
Pd1 N4 2.105(5) 2_667
Pd2 N3 2.114(5) 2_667
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 0.000 0.001 0.500 1026 383 ' '
2 0.007 0.202 0.064 185 94 ' '
3 -0.007 0.798 0.936 185 88 ' '
