#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117178.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_7117178
loop_
_publ_author_name
'Dan Preston'
'Alyssa Fox-Charles'
'Warrick K. C. Lo'
'James D. Crowley'
_publ_section_title
;
 Chloride triggered reversible switching from a metallosupramolecular
 [Pd2L4]⁴⁺ cage to a [Pd2L2Cl4] metallo-macrocycle with release of endo-
 and exo-hedrally bound guests
;
_journal_name_full               Chem.Commun.
_journal_page_first              9042
_journal_paper_doi               10.1039/C5cc02226F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C116 H132 B4 F16 N12 O28 Pd2'
_chemical_formula_weight         2702.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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_method           SHELXL-97
_audit_update_record
;
2015-03-13 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                117.401(3)
_cell_angle_beta                 93.110(2)
_cell_angle_gamma                114.691(3)
_cell_formula_units_Z            1
_cell_length_a                   14.8562(5)
_cell_length_b                   16.5839(5)
_cell_length_c                   16.9982(4)
_cell_measurement_reflns_used    10769
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.1950
_cell_measurement_theta_min      3.4610
_cell_volume                     3216.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39257
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         76.54
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    3.098
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.679
_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)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
 Solvent water molecules that could not be appropriately
 modelled. The number of electrons is consistent with
 two water molecules.
;
_refine_diff_density_max         3.169
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         13327
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1381P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2251
_reflns_number_gt                9722
_reflns_number_total             13327
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5cc02226f2.cif
_cod_data_source_block           dp217
_cod_original_cell_volume        3216.53(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117178
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6499(9) 0.4257(10) -0.1930(9) 0.094(4) Uani 1 1 d . . .
H1A H 0.6957 0.4346 -0.2297 0.141 Uiso 1 1 calc R . .
H1B H 0.6194 0.4691 -0.1833 0.141 Uiso 1 1 calc R . .
H1C H 0.5959 0.3536 -0.2249 0.141 Uiso 1 1 calc R . .
C2 C 0.7701(9) 0.4099(9) -0.1142(8) 0.081(3) Uani 1 1 d . . .
H2A H 0.8292 0.4558 -0.0582 0.097 Uiso 1 1 calc R . .
H2B H 0.7969 0.4066 -0.1658 0.097 Uiso 1 1 calc R . .
C3 C 0.7208(10) 0.3071(9) -0.1289(8) 0.085(3) Uani 1 1 d . . .
H3A H 0.7622 0.2744 -0.1527 0.103 Uiso 1 1 calc R . .
H3B H 0.6530 0.2646 -0.1752 0.103 Uiso 1 1 calc R . .
C4 C 0.6934(6) 0.2183(5) -0.0488(5) 0.0453(15) Uani 1 1 d . . .
H4A H 0.7580 0.2167 -0.0463 0.054 Uiso 1 1 calc R . .
H4B H 0.6418 0.1575 -0.1073 0.054 Uiso 1 1 calc R . .
C5 C 0.6573(5) 0.2146(4) 0.0307(4) 0.0357(12) Uani 1 1 d . . .
H5A H 0.7082 0.2748 0.0898 0.043 Uiso 1 1 calc R . .
H5B H 0.5915 0.2137 0.0281 0.043 Uiso 1 1 calc R . .
C6 C 0.5903(4) 0.1556(4) 0.1565(3) 0.0276(10) Uani 1 1 d . . .
H6 H 0.5892 0.2132 0.1610 0.033 Uiso 1 1 calc R . .
C7 C 0.6184(4) 0.0970(4) 0.0848(3) 0.0289(10) Uani 1 1 d . . .
C8 C 0.6192(4) 0.0107(4) 0.0776(4) 0.0310(10) Uani 1 1 d . . .
H8 H 0.6373 -0.0298 0.0293 0.037 Uiso 1 1 calc R . .
C9 C 0.5927(4) -0.0146(4) 0.1438(3) 0.0286(10) Uani 1 1 d . . .
C10 C 0.5658(4) 0.0482(4) 0.2158(3) 0.0304(10) Uani 1 1 d . . .
H10 H 0.5487 0.0325 0.2607 0.036 Uiso 1 1 calc R . .
C11 C 0.5938(5) -0.1018(4) 0.1407(4) 0.0340(11) Uani 1 1 d . . .
C12 C 0.4053(5) 0.1746(5) 0.8618(4) 0.0362(12) Uani 1 1 d . . .
C13 C 0.3977(5) 0.2590(4) 0.8633(4) 0.0349(11) Uani 1 1 d . . .
C14 C 0.3886(5) 0.3330(5) 0.9416(4) 0.0386(12) Uani 1 1 d . . .
H14 H 0.3932 0.3328 0.9963 0.046 Uiso 1 1 calc R . .
C15 C 0.3725(5) 0.4069(5) 0.9356(4) 0.0390(13) Uani 1 1 d . . .
H15 H 0.3640 0.4559 0.9858 0.047 Uiso 1 1 calc R . .
C16 C 0.3692(5) 0.4069(5) 0.8537(4) 0.0393(13) Uani 1 1 d . . .
H16 H 0.3580 0.4553 0.8477 0.047 Uiso 1 1 calc R . .
C17 C 0.3833(5) 0.3324(4) 0.7809(4) 0.0359(12) Uani 1 1 d . . .
C18 C 0.3865(5) 0.3331(5) 0.6964(4) 0.0403(13) Uani 1 1 d . . .
C19 C 0.3938(5) 0.3356(5) 0.6277(4) 0.0380(12) Uani 1 1 d . . .
C20 C 0.4448(5) 0.2855(4) 0.4856(4) 0.0346(11) Uani 1 1 d . . .
H20 H 0.4666 0.2465 0.4982 0.042 Uiso 1 1 calc R . .
C21 C 0.4033(5) 0.3403(4) 0.5467(4) 0.0341(11) Uani 1 1 d . . .
C22 C 0.3718(5) 0.3996(4) 0.5275(4) 0.0358(12) Uani 1 1 d . . .
H22 H 0.3450 0.4376 0.5678 0.043 Uiso 1 1 calc R . .
C23 C 0.3812(5) 0.4006(4) 0.4468(4) 0.0338(11) Uani 1 1 d . . .
C24 C 0.4215(5) 0.3436(4) 0.3886(3) 0.0331(11) Uani 1 1 d . . .
H24 H 0.4267 0.3430 0.3341 0.040 Uiso 1 1 calc R . .
C25 C 0.3439(6) 0.4555(5) 0.3446(4) 0.0410(13) Uani 1 1 d . . .
H25A H 0.3991 0.4455 0.3216 0.049 Uiso 1 1 calc R . .
H25B H 0.3531 0.5211 0.3540 0.049 Uiso 1 1 calc R . .
C26 C 0.2423(6) 0.3684(6) 0.2750(5) 0.0522(17) Uani 1 1 d . . .
H26A H 0.1869 0.3712 0.3018 0.063 Uiso 1 1 calc R . .
H26B H 0.2329 0.3751 0.2218 0.063 Uiso 1 1 calc R . .
C27 C 0.1376(6) 0.1915(6) 0.2312(5) 0.0543(16) Uani 1 1 d . . .
H27A H 0.1231 0.1246 0.1787 0.065 Uiso 1 1 calc R . .
H27B H 0.0849 0.2066 0.2163 0.065 Uiso 1 1 calc R . .
C28 C 0.1319(6) 0.1840(7) 0.3146(5) 0.0574(18) Uani 1 1 d . . .
H28A H 0.1542 0.2526 0.3689 0.069 Uiso 1 1 calc R . .
H28B H 0.0607 0.1371 0.3064 0.069 Uiso 1 1 calc R . .
C29 C 0.1804(7) 0.1142(7) 0.3941(6) 0.0618(19) Uani 1 1 d . . .
H29A H 0.1937 0.1732 0.4534 0.093 Uiso 1 1 calc R . .
H29B H 0.2265 0.0891 0.4000 0.093 Uiso 1 1 calc R . .
H29C H 0.1096 0.0594 0.3732 0.093 Uiso 1 1 calc R . .
C30 C 1.1181(11) 1.1249(10) 0.7201(13) 0.139(7) Uani 1 1 d . . .
H30A H 1.1821 1.1316 0.7452 0.209 Uiso 1 1 calc R . .
H30B H 1.0752 1.1204 0.7599 0.209 Uiso 1 1 calc R . .
H30C H 1.1329 1.1850 0.7164 0.209 Uiso 1 1 calc R . .
C31 C 1.1345(9) 1.0132(8) 0.5812(11) 0.101(4) Uani 1 1 d . . .
H31A H 1.1860 1.0115 0.6172 0.121 Uiso 1 1 calc R . .
H31B H 1.1703 1.0666 0.5672 0.121 Uiso 1 1 calc R . .
C32 C 1.0664(13) 0.9051(10) 0.4905(11) 0.118(5) Uani 1 1 d . . .
H32A H 1.0041 0.9003 0.4631 0.142 Uiso 1 1 calc R . .
H32B H 1.1046 0.8937 0.4458 0.142 Uiso 1 1 calc R . .
C33 C 0.9532(7) 0.7313(6) 0.4503(6) 0.0577(18) Uani 1 1 d . . .
H33A H 0.9633 0.7073 0.3894 0.069 Uiso 1 1 calc R . .
H33B H 0.8910 0.7373 0.4474 0.069 Uiso 1 1 calc R . .
C34 C 0.9426(6) 0.6544(6) 0.4805(5) 0.0490(15) Uani 1 1 d . . .
H34A H 0.9980 0.6378 0.4720 0.059 Uiso 1 1 calc R . .
H34B H 0.9454 0.6842 0.5454 0.059 Uiso 1 1 calc R . .
C35 C 0.8056(5) 0.4882(5) 0.4431(4) 0.0376(12) Uani 1 1 d . . .
C36 C 0.7073(5) 0.4032(4) 0.3847(4) 0.0327(11) Uani 1 1 d . . .
H36 H 0.6757 0.4000 0.3338 0.039 Uiso 1 1 calc R . .
C37 C 0.8547(5) 0.4918(5) 0.5174(4) 0.0368(12) Uani 1 1 d . . .
H37 H 0.9209 0.5473 0.5563 0.044 Uiso 1 1 calc R . .
C38 C 0.8027(5) 0.4103(5) 0.5324(4) 0.0371(12) Uani 1 1 d . . .
C39 C 0.7039(5) 0.3282(5) 0.4726(4) 0.0352(11) Uani 1 1 d . . .
H39 H 0.6693 0.2740 0.4827 0.042 Uiso 1 1 calc R . .
C40 C 0.8518(5) 0.4086(5) 0.6059(4) 0.0400(12) Uani 1 1 d . . .
C41 C 0.8961(5) 0.4063(5) 0.6639(4) 0.0429(13) Uani 1 1 d . . .
C42 C 0.9588(5) 0.4027(5) 0.7306(4) 0.0400(13) Uani 1 1 d . . .
C43 C 1.0610(6) 0.4795(5) 0.7791(5) 0.0507(16) Uani 1 1 d . . .
H43 H 1.0909 0.5375 0.7734 0.061 Uiso 1 1 calc R . .
C44 C 1.1188(6) 0.4685(6) 0.8370(6) 0.063(2) Uani 1 1 d . . .
H44 H 1.1885 0.5184 0.8696 0.076 Uiso 1 1 calc R . .
C45 C 1.0703(6) 0.3816(6) 0.8451(6) 0.061(2) Uani 1 1 d . . .
H45 H 1.1068 0.3725 0.8836 0.073 Uiso 1 1 calc R . .
C46 C 0.9667(6) 0.3093(5) 0.7947(5) 0.0453(14) Uani 1 1 d . . .
C47 C 0.0908(5) -0.2178(5) 0.1989(5) 0.0441(14) Uani 1 1 d . . .
C48 C 0.1412(5) -0.1448(5) 0.1919(4) 0.0402(13) Uani 1 1 d . . .
C49 C 0.2047(5) -0.0598(5) 0.1806(4) 0.0354(11) Uani 1 1 d . . .
C50 C 0.3036(5) 0.0160(4) 0.2420(4) 0.0342(11) Uani 1 1 d . . .
H50 H 0.3285 0.0115 0.2904 0.041 Uiso 1 1 calc R . .
C51 C 0.1661(5) -0.0556(5) 0.1056(4) 0.0348(11) Uani 1 1 d . . .
H51 H 0.0999 -0.1060 0.0635 0.042 Uiso 1 1 calc R . .
C52 C 0.2315(5) 0.0272(5) 0.0980(4) 0.0343(11) Uani 1 1 d . . .
C53 C 0.3291(5) 0.1023(4) 0.1627(4) 0.0321(11) Uani 1 1 d . . .
H53 H 0.3710 0.1584 0.1573 0.038 Uiso 1 1 calc R . .
C54 C 0.1177(5) -0.0348(5) -0.0469(4) 0.0446(14) Uani 1 1 d . . .
H54A H 0.0561 -0.0490 -0.0267 0.054 Uiso 1 1 calc R . .
H54B H 0.1202 -0.0991 -0.0801 0.054 Uiso 1 1 calc R . .
C55 C 0.1160(6) 0.0080(6) -0.1088(5) 0.0498(16) Uani 1 1 d . . .
H55A H 0.1853 0.0398 -0.1138 0.060 Uiso 1 1 calc R . .
H55B H 0.0696 -0.0496 -0.1707 0.060 Uiso 1 1 calc R . .
C56 C 0.1636(6) 0.1860(6) -0.0079(5) 0.0530(16) Uani 1 1 d . . .
H56A H 0.2238 0.2025 -0.0299 0.064 Uiso 1 1 calc R . .
H56B H 0.1838 0.1905 0.0498 0.064 Uiso 1 1 calc R . .
C57 C 0.1289(6) 0.2627(6) 0.0093(5) 0.0542(17) Uani 1 1 d . . .
H57A H 0.1881 0.3333 0.0453 0.065 Uiso 1 1 calc R . .
H57B H 0.0978 0.2507 -0.0495 0.065 Uiso 1 1 calc R . .
C58 C 0.0280(8) 0.3310(7) 0.0833(7) 0.069(2) Uani 1 1 d . . .
H58A H 0.0867 0.3982 0.1287 0.103 Uiso 1 1 calc R . .
H58B H -0.0283 0.3163 0.1092 0.103 Uiso 1 1 calc R . .
H58C H 0.0065 0.3314 0.0293 0.103 Uiso 1 1 calc R . .
B1 B 0.5104(6) 0.3521(5) 0.1592(4) 0.0362(13) Uani 1 1 d . . .
N1 N 0.5645(4) 0.1303(3) 0.2205(3) 0.0281(8) Uani 1 1 d . . .
N2 N 0.3971(4) 0.2588(4) 0.7840(3) 0.0349(10) Uani 1 1 d . . .
N3 N 0.4532(4) 0.2889(4) 0.4095(3) 0.0327(9) Uani 1 1 d . . .
N4 N 0.6571(4) 0.3254(3) 0.3999(3) 0.0305(9) Uani 1 1 d . . .
N5 N 0.9095(4) 0.3182(4) 0.7367(3) 0.0409(11) Uani 1 1 d . . .
N6 N 0.3648(4) 0.0965(3) 0.2327(3) 0.0301(9) Uani 1 1 d . . .
O1 O 0.7072(7) 0.4551(6) -0.1057(5) 0.082(2) Uani 1 1 d . . .
O2 O 0.7087(5) 0.3109(4) -0.0434(4) 0.0603(14) Uani 1 1 d . . .
O3 O 0.6457(3) 0.1183(3) 0.0192(2) 0.0329(8) Uani 1 1 d . . .
O4 O 0.3511(4) 0.4609(3) 0.4325(3) 0.0403(9) Uani 1 1 d . . .
O5 O 0.2372(4) 0.2711(4) 0.2458(3) 0.0523(11) Uani 1 1 d . . .
O6 O 0.1974(4) 0.1454(4) 0.3281(4) 0.0559(12) Uani 1 1 d . . .
O7 O 1.0662(5) 1.0349(6) 0.6318(6) 0.089(2) Uani 1 1 d . . .
O8 O 1.0400(6) 0.8285(5) 0.5174(6) 0.084(2) Uani 1 1 d . . .
O9 O 0.8433(4) 0.5624(4) 0.4219(3) 0.0449(10) Uani 1 1 d . . .
O10 O 0.2092(3) 0.0446(3) 0.0310(3) 0.0392(9) Uani 1 1 d . . .
O11 O 0.0832(4) 0.0832(4) -0.0746(3) 0.0510(11) Uani 1 1 d . . .
O12 O 0.0564(4) 0.2520(4) 0.0575(4) 0.0537(11) Uani 1 1 d . . .
F1 F 0.6089(3) 0.3977(3) 0.1517(3) 0.0530(10) Uani 1 1 d . . .
F2 F 0.4611(3) 0.4088(3) 0.1653(3) 0.0482(9) Uani 1 1 d . . .
F3 F 0.4505(3) 0.2494(3) 0.0832(2) 0.0490(9) Uani 1 1 d . . .
F4 F 0.5194(3) 0.3466(3) 0.2395(2) 0.0477(9) Uani 1 1 d . . .
Pd1 Pd 0.51102(3) 0.20918(3) 0.31760(2) 0.02893(13) Uani 1 1 d . . .
B2 B 0.881(2) 0.2839(16) 0.2760(9) 0.051(6) Uani 0.60 1 d PD A 1
F5 F 0.9601(10) 0.2635(11) 0.2832(10) 0.063(3) Uani 0.60 1 d PD A 1
F6 F 0.9215(7) 0.3932(7) 0.3342(6) 0.072(2) Uani 0.60 1 d PD A 1
F7 F 0.8485(14) 0.2630(15) 0.1871(8) 0.082(4) Uani 0.60 1 d PD A 1
F8 F 0.8008(8) 0.2352(9) 0.3014(8) 0.091(3) Uani 0.60 1 d PD A 1
B3 B 0.890(3) 0.271(2) 0.2725(16) 0.09(2) Uani 0.40 1 d PD B 2
F9 F 0.8262(13) 0.1688(10) 0.2444(13) 0.113(7) Uani 0.40 1 d PD B 2
F10 F 0.8923(13) 0.3340(15) 0.3648(9) 0.104(6) Uani 0.40 1 d PD B 2
F11 F 0.8380(18) 0.294(2) 0.2222(19) 0.117(11) Uani 0.40 1 d PD B 2
F12 F 0.9882(16) 0.294(2) 0.273(2) 0.118(12) Uani 0.40 1 d PD B 2
O50 O 0.4231(8) 0.1011(5) 0.6402(5) 0.056(2) Uani 0.50 1 d PDU C 1
H50A H 0.4147 0.1485 0.6827 0.067 Uiso 0.50 1 d PD D 1
H50B H 0.4585 0.1196 0.6074 0.067 Uiso 0.50 1 d PD E 1
O51 O 0.7160(3) 0.1603(6) 0.6089(4) 0.059(2) Uani 0.50 1 d PDU F 2
H51A H 0.7760 0.2061 0.6527 0.071 Uiso 0.50 1 d PD G 2
H51B H 0.6553 0.1474 0.6156 0.071 Uiso 0.50 1 d PD H 2
O52 O 0.5448(5) 0.1643(4) 0.5325(4) 0.0424(19) Uani 0.50 1 d PD I 1
H52A H 0.5956 0.1625 0.5557 0.051 Uiso 0.50 1 d PD J 1
H52B H 0.5129 0.1067 0.4799 0.051 Uiso 0.50 1 d PD K 1
O53 O 0.4419(5) -0.0216(4) 0.3611(4) 0.047(2) Uani 0.50 1 d PD L 2
H53A H 0.4829 -0.0453 0.3612 0.057 Uiso 0.50 1 d PD M 2
H53B H 0.4734 0.0356 0.4140 0.057 Uiso 0.50 1 d PD N 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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
O1 C2 C3 115.8(10) . .
C2 C3 O2 111.3(9) . .
O2 C4 C5 109.6(5) . .
O3 C5 C4 104.9(4) . .
N1 C6 C7 120.9(4) . .
O3 C7 C6 123.9(5) . .
O3 C7 C8 116.5(5) . .
C6 C7 C8 119.6(5) . .
C7 C8 C9 119.1(5) . .
C8 C9 C10 119.0(4) . .
C8 C9 C11 121.5(5) . .
C10 C9 C11 119.5(4) . .
N1 C10 C9 120.7(4) . .
C12 C11 C9 179.9(7) 2_656 .
C11 C12 C13 176.6(7) 2_656 .
N2 C13 C14 123.6(5) . .
N2 C13 C12 115.2(5) . .
C14 C13 C12 121.2(5) . .
C13 C14 C15 118.1(5) . .
C14 C15 C16 119.4(5) . .
C17 C16 C15 117.9(5) . .
N2 C17 C16 124.0(5) . .
N2 C17 C18 116.0(5) . .
C16 C17 C18 120.0(5) . .
C19 C18 C17 177.1(7) . .
C18 C19 C21 179.2(6) . .
N3 C20 C21 120.4(5) . .
C20 C21 C22 119.3(5) . .
C20 C21 C19 120.0(5) . .
C22 C21 C19 120.7(5) . .
C21 C22 C23 118.6(5) . .
O4 C23 C24 124.7(5) . .
O4 C23 C22 116.1(5) . .
C24 C23 C22 119.2(5) . .
N3 C24 C23 121.1(5) . .
O4 C25 C26 111.0(5) . .
O5 C26 C25 109.9(5) . .
O5 C27 C28 111.5(6) . .
O6 C28 C27 109.5(6) . .
O7 C31 C32 106.6(9) . .
O8 C32 C31 105.7(11) . .
O8 C33 C34 106.6(7) . .
O9 C34 C33 105.5(6) . .
O9 C35 C37 125.7(6) . .
O9 C35 C36 114.7(5) . .
C37 C35 C36 119.5(5) . .
N4 C36 C35 121.6(5) . .
C35 C37 C38 118.6(6) . .
C39 C38 C37 119.3(5) . .
C39 C38 C40 120.0(5) . .
C37 C38 C40 120.6(6) . .
N4 C39 C38 121.3(5) . .
C41 C40 C38 176.2(7) . .
C40 C41 C42 174.2(7) . .
N5 C42 C43 124.3(6) . .
N5 C42 C41 114.7(6) . .
C43 C42 C41 121.0(6) . .
C42 C43 C44 118.5(6) . .
C43 C44 C45 118.9(7) . .
C46 C45 C44 118.4(6) . .
N5 C46 C45 123.4(6) . .
N5 C46 C47 114.5(6) . 2_656
C45 C46 C47 122.0(6) . 2_656
C48 C47 C46 176.6(7) . 2_656
C47 C48 C49 176.9(7) . .
C50 C49 C51 120.4(5) . .
C50 C49 C48 119.9(5) . .
C51 C49 C48 119.7(6) . .
N6 C50 C49 121.0(5) . .
C52 C51 C49 116.7(5) . .
O10 C52 C51 125.6(5) . .
O10 C52 C53 113.9(5) . .
C51 C52 C53 120.5(5) . .
N6 C53 C52 122.0(5) . .
O10 C54 C55 106.0(5) . .
O11 C55 C54 112.7(6) . .
O11 C56 C57 110.7(6) . .
O12 C57 C56 109.5(6) . .
F2 B1 F1 111.8(5) . .
F2 B1 F3 110.0(5) . .
F1 B1 F3 109.9(5) . .
F2 B1 F4 109.5(5) . .
F1 B1 F4 108.5(5) . .
F3 B1 F4 107.0(5) . .
C10 N1 C6 120.8(4) . .
C10 N1 Pd1 119.1(3) . .
C6 N1 Pd1 119.9(3) . .
C17 N2 C13 116.9(5) . .
C20 N3 C24 121.4(5) . .
C20 N3 Pd1 122.0(4) . .
C24 N3 Pd1 116.6(3) . .
C36 N4 C39 119.5(5) . .
C36 N4 Pd1 119.7(4) . .
C39 N4 Pd1 120.8(4) . .
C42 N5 C46 116.5(6) . .
C53 N6 C50 119.3(5) . .
C53 N6 Pd1 116.9(4) . .
C50 N6 Pd1 123.8(4) . .
C2 O1 C1 112.7(8) . .
C4 O2 C3 111.5(6) . .
C7 O3 C5 117.8(4) . .
C23 O4 C25 120.1(4) . .
C26 O5 C27 113.4(6) . .
C28 O6 C29 113.5(6) . .
C30 O7 C31 113.0(10) . .
C33 O8 C32 111.9(10) . .
C35 O9 C34 118.4(5) . .
C52 O10 C54 119.1(5) . .
C56 O11 C55 114.1(6) . .
C57 O12 C58 111.4(6) . .
N4 Pd1 N6 177.50(17) . .
N4 Pd1 N1 91.68(18) . .
N6 Pd1 N1 88.43(18) . .
N4 Pd1 N3 89.90(19) . .
N6 Pd1 N3 89.88(19) . .
N1 Pd1 N3 176.76(17) . .
F8 B2 F5 114.0(17) . .
F8 B2 F7 112(2) . .
F5 B2 F7 110.1(17) . .
F8 B2 F6 108.0(16) . .
F5 B2 F6 108.3(19) . .
F7 B2 F6 103.7(16) . .
F12 B3 F9 113(2) . .
F12 B3 F11 118(3) . .
F9 B3 F11 107(2) . .
F12 B3 F10 108(2) . .
F9 B3 F10 108(3) . .
F11 B3 F10 103(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.420(13) .
C2 O1 1.399(12) .
C2 C3 1.431(13) .
C3 O2 1.450(10) .
C4 O2 1.413(7) .
C4 C5 1.497(8) .
C5 O3 1.449(6) .
C6 N1 1.355(6) .
C6 C7 1.381(7) .
C7 O3 1.350(6) .
C7 C8 1.385(7) .
C8 C9 1.394(7) .
C9 C10 1.403(7) .
C9 C11 1.431(7) .
C10 N1 1.335(6) .
C11 C12 1.193(8) 2_656
C12 C11 1.193(8) 2_656
C12 C13 1.440(7) .
C13 N2 1.345(7) .
C13 C14 1.397(8) .
C14 C15 1.387(8) .
C15 C16 1.391(8) .
C16 C17 1.392(8) .
C17 N2 1.342(7) .
C17 C18 1.444(7) .
C18 C19 1.196(8) .
C19 C21 1.426(7) .
C20 N3 1.329(7) .
C20 C21 1.397(8) .
C21 C22 1.399(7) .
C22 C23 1.394(7) .
C23 O4 1.359(6) .
C23 C24 1.380(8) .
C24 N3 1.345(7) .
C25 O4 1.450(6) .
C25 C26 1.476(10) .
C26 O5 1.420(8) .
C27 O5 1.422(9) .
C27 C28 1.482(11) .
C28 O6 1.428(10) .
C29 O6 1.431(10) .
C30 O7 1.388(16) .
C31 O7 1.419(14) .
C31 C32 1.545(19) .
C32 O8 1.454(12) .
C33 O8 1.405(11) .
C33 C34 1.535(10) .
C34 O9 1.434(9) .
C35 O9 1.347(7) .
C35 C37 1.387(8) .
C35 C36 1.393(9) .
C36 N4 1.346(7) .
C37 C38 1.399(8) .
C38 C39 1.391(9) .
C38 C40 1.429(8) .
C39 N4 1.357(7) .
C40 C41 1.181(9) .
C41 C42 1.466(8) .
C42 N5 1.340(8) .
C42 C43 1.374(10) .
C43 C44 1.393(10) .
C44 C45 1.394(10) .
C45 C46 1.382(10) .
C46 N5 1.364(8) .
C46 C47 1.457(9) 2_656
C47 C48 1.194(9) .
C47 C46 1.457(9) 2_656
C48 C49 1.440(8) .
C49 C50 1.383(9) .
C49 C51 1.412(7) .
C50 N6 1.352(7) .
C51 C52 1.381(8) .
C52 O10 1.353(6) .
C52 C53 1.386(8) .
C53 N6 1.337(6) .
C54 O10 1.428(8) .
C54 C55 1.519(9) .
C55 O11 1.415(9) .
C56 O11 1.411(9) .
C56 C57 1.480(11) .
C57 O12 1.390(10) .
C58 O12 1.428(9) .
B1 F2 1.388(7) .
B1 F1 1.384(8) .
B1 F3 1.394(8) .
B1 F4 1.412(6) .
N1 Pd1 2.023(4) .
N3 Pd1 2.030(5) .
N4 Pd1 2.019(5) .
N6 Pd1 2.019(5) .
B2 F8 1.35(3) .
B2 F5 1.36(3) .
B2 F7 1.392(18) .
B2 F6 1.41(2) .
B3 F12 1.34(4) .
B3 F9 1.36(3) .
B3 F11 1.39(2) .
B3 F10 1.42(2) .
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
1 0.264 0.877 0.595 26.1 9.2
2 0.736 0.122 0.405 26.1 8.2
