#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:00:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179875 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/71/7017134.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_7017134
loop_
_publ_author_name
'Scott, Synøve Ø'
'Gavey, Emma L.'
'Lind, Samuel J.'
'Gordon, Keith C.'
'Crowley, James D.'
_publ_section_title
;
 Self-assembled palladium(ii) "click" cages: synthesis, structural
 modification and stability.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12117
_journal_page_last               12124
_journal_paper_doi               10.1039/c1dt10551e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C128 H120 B4 F16 N33 O16 Pd2'
_chemical_formula_sum            'C128 H120 B4 F16 N33 O16 Pd2'
_chemical_formula_weight         2936.61
_chemical_name_common            "Pd ''click'' cage"
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.689(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.9204(17)
_cell_length_b                   22.5838(14)
_cell_length_c                   24.610(3)
_cell_measurement_reflns_used    6819
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      2.50
_cell_volume                     13060(2)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43487
_diffrn_reflns_theta_full        21.29
_diffrn_reflns_theta_max         21.29
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.8891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6012
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_platon_squeeze_details
; The unit cell contains 32 acetonitrile molecules
which have been treated as a diffuse contribution
to the overall scattering without specific atom
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.850
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0997P)²+35.7097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                5761
_reflns_number_total             7217
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt10551e.txt
_cod_data_source_block           seg242
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        13060.2(20)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7017134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3019(3) 0.4885(3) 0.1915(3) 0.059(2) Uani 1 1 d . . .
H1A H 0.2830 0.4528 0.1688 0.088 Uiso 1 1 calc R . .
H1B H 0.3424 0.4830 0.2139 0.088 Uiso 1 1 calc R . .
H1C H 0.2906 0.5205 0.1613 0.088 Uiso 1 1 calc R . .
C2 C 0.2964(3) 0.4605(3) 0.2809(3) 0.0368(16) Uani 1 1 d . . .
C3 C 0.2756(2) 0.4768(3) 0.3234(3) 0.0309(15) Uani 1 1 d . . .
C4 C 0.2390(2) 0.5247(3) 0.3091(3) 0.0299(15) Uani 1 1 d . . .
H4 H 0.2289 0.5488 0.2738 0.036 Uiso 1 1 calc R . .
C5 C 0.2180(2) 0.5360(3) 0.3469(3) 0.0293(15) Uani 1 1 d . . .
H5 H 0.1935 0.5678 0.3369 0.035 Uiso 1 1 calc R . .
C6 C 0.2907(3) 0.4418(3) 0.3770(3) 0.0343(16) Uani 1 1 d . . .
H6 H 0.3154 0.4101 0.3872 0.041 Uiso 1 1 calc R . .
C7 C 0.2700(3) 0.4532(3) 0.4145(3) 0.0327(15) Uani 1 1 d . . .
H7 H 0.2806 0.4293 0.4500 0.039 Uiso 1 1 calc R . .
C8 C 0.2327(2) 0.5009(2) 0.4003(3) 0.0261(14) Uani 1 1 d . . .
C9 C 0.2081(2) 0.5122(3) 0.4399(3) 0.0300(14) Uani 1 1 d . . .
H9A H 0.2025 0.5544 0.4413 0.036 Uiso 1 1 calc R . .
H9B H 0.2345 0.4987 0.4837 0.036 Uiso 1 1 calc R . .
C10 C 0.1353(2) 0.4463(2) 0.4433(3) 0.0234(13) Uani 1 1 d . . .
H10 H 0.1556 0.4361 0.4868 0.028 Uiso 1 1 calc R . .
C11 C 0.0812(2) 0.4290(2) 0.3964(2) 0.0177(13) Uani 1 1 d . . .
C12 C 0.0407(2) 0.3931(2) 0.4031(2) 0.0195(13) Uani 1 1 d . . .
C13 C 0.0275(2) 0.4116(3) 0.4474(3) 0.0303(15) Uani 1 1 d . . .
H13 H 0.0456 0.4444 0.4733 0.036 Uiso 1 1 calc R . .
C14 C -0.0127(3) 0.3809(3) 0.4527(3) 0.0372(16) Uani 1 1 d . . .
H14 H -0.0228 0.3942 0.4810 0.045 Uiso 1 1 calc R . .
C15 C -0.0381(2) 0.3307(3) 0.4163(3) 0.0339(16) Uani 1 1 d . . .
H15 H -0.0651 0.3105 0.4203 0.041 Uiso 1 1 calc R . .
C16 C -0.0235(2) 0.3100(2) 0.3737(2) 0.0212(13) Uani 1 1 d . . .
C17 C 0.0153(2) 0.3423(2) 0.3669(2) 0.0164(12) Uani 1 1 d . . .
H17 H 0.0244 0.3298 0.3376 0.020 Uiso 1 1 calc R . .
C18 C -0.0502(2) 0.2544(2) 0.3388(3) 0.0214(13) Uani 1 1 d . . .
C19 C -0.0852(2) 0.2177(3) 0.3471(3) 0.0282(14) Uani 1 1 d . . .
H19 H -0.0984 0.2237 0.3743 0.034 Uiso 1 1 calc R . .
C20 C -0.1328(3) 0.1188(3) 0.2965(3) 0.0389(17) Uani 1 1 d . . .
H20A H -0.1252 0.0884 0.2743 0.047 Uiso 1 1 calc R . .
H20B H -0.1725 0.1300 0.2691 0.047 Uiso 1 1 calc R . .
C21 C -0.1217(2) 0.0941(3) 0.3597(3) 0.0324(16) Uani 1 1 d . . .
C22 C -0.1510(2) 0.1173(3) 0.3859(3) 0.0346(16) Uani 1 1 d . . .
H22 H -0.1758 0.1489 0.3660 0.042 Uiso 1 1 calc R . .
C23 C -0.1428(2) 0.0928(3) 0.4423(3) 0.0343(16) Uani 1 1 d . . .
H23 H -0.1619 0.1086 0.4603 0.041 Uiso 1 1 calc R . .
C24 C -0.0846(3) 0.0472(3) 0.3897(3) 0.0404(17) Uani 1 1 d . . .
H24 H -0.0644 0.0320 0.3727 0.049 Uiso 1 1 calc R . .
C25 C -0.0775(3) 0.0228(3) 0.4464(3) 0.0422(17) Uani 1 1 d . . .
H25 H -0.0528 -0.0088 0.4667 0.051 Uiso 1 1 calc R . .
C26 C -0.1070(3) 0.0455(3) 0.4715(3) 0.0350(16) Uani 1 1 d . . .
C27 C -0.1005(3) 0.0161(3) 0.5298(3) 0.0476(19) Uani 1 1 d . . .
C28 C -0.1295(5) 0.0170(4) 0.6044(4) 0.092(3) Uani 1 1 d . . .
H28A H -0.0915 0.0211 0.6415 0.137 Uiso 1 1 calc R . .
H28B H -0.1394 -0.0242 0.5967 0.137 Uiso 1 1 calc R . .
H28C H -0.1555 0.0374 0.6120 0.137 Uiso 1 1 calc R . .
C29 C -0.2609(5) 0.8136(5) 0.1462(7) 0.161(6) Uani 1 1 d . . .
H29A H -0.2848 0.7947 0.1050 0.241 Uiso 1 1 calc R . .
H29B H -0.2419 0.8467 0.1414 0.241 Uiso 1 1 calc R . .
H29C H -0.2837 0.8272 0.1620 0.241 Uiso 1 1 calc R . .
C30 C -0.2357(5) 0.7323(5) 0.2194(6) 0.101(4) Uani 1 1 d U . .
C31 C -0.1908(3) 0.6898(4) 0.2634(6) 0.087(4) Uani 1 1 d . . .
C32 C -0.1425(3) 0.6816(4) 0.2587(4) 0.079(3) Uani 1 1 d . . .
H32 H -0.1377 0.7039 0.2302 0.095 Uiso 1 1 calc R . .
C33 C -0.1032(3) 0.6395(4) 0.2981(5) 0.076(3) Uani 1 1 d . . .
H33 H -0.0720 0.6323 0.2949 0.092 Uiso 1 1 calc R . .
C34 C -0.1957(4) 0.6583(5) 0.3078(6) 0.092(4) Uani 1 1 d . . .
H34 H -0.2267 0.6652 0.3115 0.110 Uiso 1 1 calc R . .
C35 C -0.1564(3) 0.6175(4) 0.3465(4) 0.070(3) Uani 1 1 d . . .
H35 H -0.1610 0.5963 0.3758 0.084 Uiso 1 1 calc R . .
C36 C -0.1090(3) 0.6072(4) 0.3425(5) 0.065(3) Uani 1 1 d . . .
C37 C -0.0657(3) 0.5628(4) 0.3843(4) 0.065(2) Uani 1 1 d . . .
H37A H -0.0723 0.5495 0.4171 0.078 Uiso 1 1 calc R . .
H37B H -0.0281 0.5805 0.4057 0.078 Uiso 1 1 calc R . .
C38 C -0.1059(3) 0.4669(3) 0.3214(3) 0.0370(16) Uani 1 1 d . . .
H38 H -0.1342 0.4597 0.3297 0.044 Uiso 1 1 calc R . .
C39 C -0.0943(2) 0.4343(2) 0.2830(3) 0.0230(14) Uani 1 1 d . . .
C40 C -0.1254(2) 0.3826(2) 0.2439(3) 0.0225(13) Uani 1 1 d . . .
C41 C -0.1767(2) 0.3684(2) 0.2382(3) 0.0335(16) Uani 1 1 d . . .
H41 H -0.1886 0.3903 0.2609 0.040 Uiso 1 1 calc R . .
C42 C -0.1074(2) 0.3473(2) 0.2117(3) 0.0194(13) Uani 1 1 d . . .
H42 H -0.0729 0.3552 0.2159 0.023 Uiso 1 1 calc R . .
C43 C -0.2096(3) 0.3226(3) 0.1996(4) 0.0420(18) Uani 1 1 d . . .
H43 H -0.2442 0.3146 0.1951 0.050 Uiso 1 1 calc R . .
C44 C -0.1922(2) 0.2882(2) 0.1672(3) 0.0346(16) Uani 1 1 d . . .
H44 H -0.2148 0.2570 0.1413 0.041 Uiso 1 1 calc R . .
C45 C -0.1406(2) 0.3003(2) 0.1736(3) 0.0197(13) Uani 1 1 d . . .
C46 C -0.1239(2) 0.2628(2) 0.1369(3) 0.0197(13) Uani 1 1 d . . .
C47 C -0.1566(2) 0.2454(2) 0.0743(3) 0.0255(14) Uani 1 1 d . . .
H47 H -0.1936 0.2572 0.0438 0.031 Uiso 1 1 calc R . .
C48 C -0.1377(2) 0.1742(3) 0.0068(3) 0.0331(15) Uani 1 1 d . . .
H48A H -0.1762 0.1834 -0.0283 0.040 Uiso 1 1 calc R . .
H48B H -0.1356 0.1319 0.0150 0.040 Uiso 1 1 calc R . .
C49 C -0.0965(3) 0.1906(3) -0.0120(3) 0.0318(15) Uani 1 1 d . . .
C50 C -0.0481(3) 0.1564(3) 0.0087(3) 0.0380(16) Uani 1 1 d . . .
H50 H -0.0426 0.1217 0.0318 0.046 Uiso 1 1 calc R . .
C51 C -0.0082(3) 0.1736(3) -0.0048(3) 0.0455(18) Uani 1 1 d . . .
H51 H 0.0242 0.1507 0.0095 0.055 Uiso 1 1 calc R . .
C52 C -0.0165(3) 0.2253(3) -0.0399(3) 0.0462(18) Uani 1 1 d . . .
C53 C -0.0656(3) 0.2584(3) -0.0615(3) 0.0485(19) Uani 1 1 d . . .
H53 H -0.0716 0.2928 -0.0852 0.058 Uiso 1 1 calc R . .
C54 C -0.1055(3) 0.2410(3) -0.0482(3) 0.0396(17) Uani 1 1 d . . .
H54 H -0.1385 0.2632 -0.0637 0.047 Uiso 1 1 calc R . .
C55 C 0.0267(4) 0.2470(4) -0.0515(4) 0.070(3) Uani 1 1 d . . .
C56 C 0.1159(8) 0.2341(9) -0.0346(14) 0.323(18) Uani 1 1 d . . .
H56A H 0.1309 0.2736 -0.0230 0.484 Uiso 1 1 calc R . .
H56B H 0.0964 0.2294 -0.0805 0.484 Uiso 1 1 calc R . .
H56C H 0.1466 0.2061 -0.0136 0.484 Uiso 1 1 calc R . .
N1 N 0.15274(18) 0.48106(19) 0.4127(2) 0.0237(11) Uani 1 1 d . . .
N2 N 0.11366(19) 0.48635(19) 0.3508(2) 0.0251(11) Uani 1 1 d . . .
N3 N 0.07021(17) 0.45453(18) 0.3393(2) 0.0211(11) Uani 1 1 d . . .
N4 N -0.04403(17) 0.22742(18) 0.2929(2) 0.0182(11) Uani 1 1 d . . .
N5 N -0.07281(18) 0.1763(2) 0.2740(2) 0.0229(11) Uani 1 1 d . . .
N6 N -0.09631(19) 0.1714(2) 0.3075(2) 0.0298(12) Uani 1 1 d . . .
N7 N -0.0684(2) 0.5113(2) 0.3447(2) 0.0408(14) Uani 1 1 d . . .
N8 N -0.03303(19) 0.5090(2) 0.3245(2) 0.0337(13) Uani 1 1 d . . .
N9 N -0.04854(18) 0.46153(19) 0.2870(2) 0.0218(11) Uani 1 1 d . . .
N10 N -0.07365(17) 0.23381(17) 0.1634(2) 0.0154(10) Uani 1 1 d . . .
N11 N -0.07340(18) 0.19959(19) 0.1191(2) 0.0222(11) Uani 1 1 d . . .
N12 N -0.12420(19) 0.2073(2) 0.0657(2) 0.0257(11) Uani 1 1 d . . .
O1 O 0.3185(2) 0.4135(2) 0.2838(2) 0.0586(14) Uani 1 1 d . . .
O2 O 0.28643(18) 0.50238(18) 0.2380(2) 0.0430(11) Uani 1 1 d . . .
O3 O -0.0724(2) -0.0271(2) 0.5551(2) 0.0683(15) Uani 1 1 d . . .
O4 O -0.1325(2) 0.0425(2) 0.5483(2) 0.0609(14) Uani 1 1 d . . .
O5 O -0.2181(3) 0.7707(3) 0.1924(5) 0.136(4) Uani 1 1 d . . .
O6 O -0.2841(3) 0.7325(3) 0.2085(4) 0.117(3) Uani 1 1 d . . .
O7 O 0.0172(2) 0.2887(3) -0.0881(3) 0.091(2) Uani 1 1 d . . .
O8 O 0.0772(3) 0.2242(3) -0.0148(4) 0.126(3) Uani 1 1 d . . .
B1 B 0.7592(3) 0.1367(3) 0.0774(4) 0.041(2) Uani 1 1 d . . .
F1 F 0.7259(2) 0.0927(2) 0.0807(2) 0.0970(19) Uani 1 1 d . . .
F2 F 0.72884(16) 0.18852(19) 0.0582(2) 0.0696(12) Uani 1 1 d . . .
F3 F 0.80773(15) 0.14438(15) 0.13770(18) 0.0537(11) Uani 1 1 d . . .
F4 F 0.7714(2) 0.1217(2) 0.0334(3) 0.1010(18) Uani 1 1 d . . .
Pd1 Pd 0.0000 0.45367(2) 0.2500 0.0193(2) Uani 1 2 d S . .
Pd2 Pd 0.0000 0.23573(2) 0.2500 0.0158(2) Uani 1 2 d S . .
B2 B 0.1393(5) 0.5658(6) 0.5480(7) 0.072(3) Uani 1 1 d . . .
F21 F 0.1749(11) 0.5670(11) 0.5237(11) 0.064(6) Uani 0.584(14) 1 d PU A 1
F22 F 0.0834(4) 0.5547(6) 0.4908(6) 0.075(3) Uani 0.584(14) 1 d P A 1
F23 F 0.1243(4) 0.6261(4) 0.5397(7) 0.079(3) Uani 0.584(14) 1 d P A 1
F24 F 0.1737(5) 0.5642(6) 0.6176(7) 0.103(5) Uani 0.584(14) 1 d P A 1
F31 F 0.1415(8) 0.5060(8) 0.5767(8) 0.081(7) Uani 0.416(14) 1 d P A 2
F32 F 0.1401(6) 0.6024(7) 0.5869(9) 0.071(5) Uani 0.416(14) 1 d P A 2
F33 F 0.1075(10) 0.5236(11) 0.5389(15) 0.084(9) Uani 0.416(14) 1 d P A 2
F34 F 0.1858(14) 0.5524(14) 0.5440(14) 0.048(6) Uani 0.416(14) 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
O2 C1 H1A 109.5 . .
O2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 O2 123.5(6) . .
O1 C2 C3 123.7(6) . .
O2 C2 C3 112.7(6) . .
C6 C3 C4 119.0(6) . .
C6 C3 C2 119.4(6) . .
C4 C3 C2 121.5(6) . .
C5 C4 C3 119.8(5) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C8 121.4(6) . .
C4 C5 H5 119.3 . .
C8 C5 H5 119.3 . .
C7 C6 C3 121.0(6) . .
C7 C6 H6 119.5 . .
C3 C6 H6 119.5 . .
C6 C7 C8 120.6(5) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C5 C8 C7 118.1(5) . .
C5 C8 C9 121.1(5) . .
C7 C8 C9 120.8(5) . .
C8 C9 N1 111.0(4) . .
C8 C9 H9A 109.4 . .
N1 C9 H9A 109.4 . .
C8 C9 H9B 109.4 . .
N1 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
N1 C10 C11 105.1(5) . .
N1 C10 H10 127.4 . .
C11 C10 H10 127.4 . .
C10 C11 N3 105.9(4) . .
C10 C11 C12 128.8(5) . .
N3 C11 C12 125.3(4) . .
C17 C12 C13 119.5(5) . .
C17 C12 C11 122.7(5) . .
C13 C12 C11 117.8(5) . .
C14 C13 C12 119.6(5) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C15 C14 C13 120.6(5) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 120.5(5) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 118.5(5) . .
C17 C16 C18 124.0(5) . .
C15 C16 C18 117.5(5) . .
C12 C17 C16 121.2(5) . .
C12 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
N4 C18 C19 105.7(5) . .
N4 C18 C16 127.4(4) . .
C19 C18 C16 126.8(5) . .
N6 C19 C18 105.2(5) . .
N6 C19 H19 127.4 . .
C18 C19 H19 127.4 . .
N6 C20 C21 111.5(5) . .
N6 C20 H20A 109.3 . .
C21 C20 H20A 109.3 . .
N6 C20 H20B 109.3 . .
C21 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C24 C21 C22 120.1(6) . .
C24 C21 C20 120.4(6) . .
C22 C21 C20 119.5(6) . .
C21 C22 C23 119.5(6) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C26 C23 C22 120.8(6) . .
C26 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C21 C24 C25 119.3(6) . .
C21 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 120.2(6) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C23 120.1(6) . .
C25 C26 C27 118.3(6) . .
C23 C26 C27 121.6(6) . .
O3 C27 O4 123.7(6) . .
O3 C27 C26 124.5(7) . .
O4 C27 C26 111.7(7) . .
O4 C28 H28A 109.5 . .
O4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O5 C29 H29A 109.5 . .
O5 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O5 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O6 C30 O5 123.1(12) . .
O6 C30 C31 123.9(14) . .
O5 C30 C31 112.9(12) . .
C34 C31 C32 120.2(9) . .
C34 C31 C30 120.6(12) . .
C32 C31 C30 119.2(13) . .
C33 C32 C31 117.4(10) . .
C33 C32 H32 121.3 . .
C31 C32 H32 121.3 . .
C32 C33 C36 121.9(9) . .
C32 C33 H33 119.1 . .
C36 C33 H33 119.1 . .
C35 C34 C31 121.5(10) . .
C35 C34 H34 119.3 . .
C31 C34 H34 119.3 . .
C34 C35 C36 120.2(11) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C33 C36 C35 118.9(9) . .
C33 C36 C37 120.2(7) . .
C35 C36 C37 120.9(10) . .
C36 C37 N7 109.9(6) . .
C36 C37 H37A 109.7 . .
N7 C37 H37A 109.7 . .
C36 C37 H37B 109.7 . .
N7 C37 H37B 109.7 . .
H37A C37 H37B 108.2 . .
N7 C38 C39 106.1(5) . .
N7 C38 H38 126.9 . .
C39 C38 H38 126.9 . .
C38 C39 N9 105.5(5) . .
C38 C39 C40 127.4(5) . .
N9 C39 C40 127.1(5) . .
C42 C40 C41 118.3(5) . .
C42 C40 C39 124.3(5) . .
C41 C40 C39 117.4(5) . .
C43 C41 C40 120.6(5) . .
C43 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C45 C42 C40 120.5(5) . .
C45 C42 H42 119.7 . .
C40 C42 H42 119.7 . .
C41 C43 C44 121.0(5) . .
C41 C43 H43 119.5 . .
C44 C43 H43 119.5 . .
C43 C44 C45 119.5(6) . .
C43 C44 H44 120.3 . .
C45 C44 H44 120.3 . .
C42 C45 C44 120.0(5) . .
C42 C45 C46 122.2(4) . .
C44 C45 C46 117.8(5) . .
N10 C46 C47 107.1(5) . .
N10 C46 C45 124.5(5) . .
C47 C46 C45 128.0(5) . .
N12 C47 C46 105.4(5) . .
N12 C47 H47 127.3 . .
C46 C47 H47 127.3 . .
N12 C48 C49 110.0(5) . .
N12 C48 H48A 109.7 . .
C49 C48 H48A 109.7 . .
N12 C48 H48B 109.7 . .
C49 C48 H48B 109.7 . .
H48A C48 H48B 108.2 . .
C54 C49 C50 119.7(6) . .
C54 C49 C48 120.1(5) . .
C50 C49 C48 120.2(6) . .
C51 C50 C49 120.3(6) . .
C51 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C50 C51 C52 120.1(6) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C51 119.0(6) . .
C53 C52 C55 119.4(6) . .
C51 C52 C55 121.5(6) . .
C54 C53 C52 120.9(6) . .
C54 C53 H53 119.6 . .
C52 C53 H53 119.6 . .
C53 C54 C49 120.0(6) . .
C53 C54 H54 120.0 . .
C49 C54 H54 120.0 . .
O7 C55 O8 122.3(8) . .
O7 C55 C52 121.7(7) . .
O8 C55 C52 115.4(7) . .
O8 C56 H56A 109.5 . .
O8 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O8 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N2 N1 C10 112.1(4) . .
N2 N1 C9 119.3(4) . .
C10 N1 C9 128.6(5) . .
N3 N2 N1 107.1(4) . .
N2 N3 C11 109.8(4) . .
N2 N3 Pd1 119.2(3) . .
C11 N3 Pd1 130.9(3) . .
N5 N4 C18 110.4(4) . .
N5 N4 Pd2 108.7(3) . .
C18 N4 Pd2 140.6(3) . .
N6 N5 N4 105.5(4) . .
N5 N6 C19 113.2(4) . .
N5 N6 C20 118.7(5) . .
C19 N6 C20 128.1(5) . .
N8 N7 C38 112.4(5) . .
N8 N7 C37 119.3(6) . .
C38 N7 C37 128.2(6) . .
N9 N8 N7 105.3(4) . .
N8 N9 C39 110.7(4) . .
N8 N9 Pd1 109.9(3) . .
C39 N9 Pd1 139.2(4) . .
N11 N10 C46 110.2(4) . .
N11 N10 Pd2 115.0(3) . .
C46 N10 Pd2 134.6(4) . .
N12 N11 N10 105.0(4) . .
N11 N12 C47 112.3(4) . .
N11 N12 C48 118.2(4) . .
C47 N12 C48 129.5(5) . .
C2 O2 C1 116.4(5) . .
C27 O4 C28 116.0(6) . .
C30 O5 C29 116.5(10) . .
C55 O8 C56 116.0(10) . .
F4 B1 F2 108.4(6) . .
F4 B1 F3 111.8(6) . .
F2 B1 F3 109.2(6) . .
F4 B1 F1 109.6(6) . .
F2 B1 F1 108.7(6) . .
F3 B1 F1 109.1(6) . .
N3 Pd1 N3 178.9(2) 2 .
N3 Pd1 N9 89.81(17) 2 .
N3 Pd1 N9 90.09(17) . .
N3 Pd1 N9 90.09(17) 2 2
N3 Pd1 N9 89.81(17) . 2
N9 Pd1 N9 169.9(2) . 2
N10 Pd2 N10 177.5(2) . 2
N10 Pd2 N4 89.37(16) . .
N10 Pd2 N4 90.40(17) 2 .
N10 Pd2 N4 90.40(17) . 2
N10 Pd2 N4 89.37(16) 2 2
N4 Pd2 N4 169.3(2) . 2
F33 B2 F32 111.1(12) . .
F33 B2 F34 115.3(18) . .
F32 B2 F34 124.4(18) . .
F33 B2 F23 126.2(16) . .
F32 B2 F23 49.8(10) . .
F34 B2 F23 114.7(16) . .
F33 B2 F21 122.6(15) . .
F32 B2 F21 125.7(16) . .
F34 B2 F21 22.0(14) . .
F23 B2 F21 98.3(13) . .
F33 B2 F24 98.5(18) . .
F32 B2 F24 52.0(11) . .
F34 B2 F24 91.7(15) . .
F23 B2 F24 98.7(11) . .
F21 B2 F24 109.5(13) . .
F33 B2 F22 53.3(15) . .
F32 B2 F22 114.9(11) . .
F34 B2 F22 116.8(17) . .
F23 B2 F22 86.9(11) . .
F21 B2 F22 103.1(14) . .
F24 B2 F22 145.6(11) . .
F33 B2 F31 40.5(14) . .
F32 B2 F31 104.6(15) . .
F34 B2 F31 92.0(15) . .
F23 B2 F31 150.1(10) . .
F21 B2 F31 110.8(12) . .
F24 B2 F31 65.7(10) . .
F22 B2 F31 92.9(12) . .
F33 F31 B2 54.6(13) . .
F31 F33 B2 84.8(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.458(8) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 O1 1.210(7) .
C2 O2 1.330(7) .
C2 C3 1.493(9) .
C3 C6 1.393(8) .
C3 C4 1.396(8) .
C4 C5 1.366(8) .
C4 H4 0.9300 .
C5 C8 1.393(8) .
C5 H5 0.9300 .
C6 C7 1.351(8) .
C6 H6 0.9300 .
C7 C8 1.405(8) .
C7 H7 0.9300 .
C8 C9 1.486(8) .
C9 N1 1.488(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N1 1.348(7) .
C10 C11 1.373(7) .
C10 H10 0.9300 .
C11 N3 1.391(7) .
C11 C12 1.472(7) .
C12 C17 1.388(7) .
C12 C13 1.389(7) .
C13 C14 1.385(8) .
C13 H13 0.9300 .
C14 C15 1.379(8) .
C14 H14 0.9300 .
C15 C16 1.395(8) .
C15 H15 0.9300 .
C16 C17 1.389(7) .
C16 C18 1.477(8) .
C17 H17 0.9300 .
C18 N4 1.373(7) .
C18 C19 1.378(7) .
C19 N6 1.347(7) .
C19 H19 0.9300 .
C20 N6 1.491(7) .
C20 C21 1.521(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C24 1.383(9) .
C21 C22 1.387(8) .
C22 C23 1.394(8) .
C22 H22 0.9300 .
C23 C26 1.371(8) .
C23 H23 0.9300 .
C24 C25 1.412(9) .
C24 H24 0.9300 .
C25 C26 1.367(9) .
C25 H25 0.9300 .
C26 C27 1.498(9) .
C27 O3 1.196(8) .
C27 O4 1.343(9) .
C28 O4 1.455(8) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 O5 1.481(13) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 O6 1.228(13) .
C30 O5 1.335(15) .
C30 C31 1.483(15) .
C31 C34 1.373(14) .
C31 C32 1.427(13) .
C32 C33 1.379(12) .
C32 H32 0.9300 .
C33 C36 1.393(12) .
C33 H33 0.9300 .
C34 C35 1.353(13) .
C34 H34 0.9300 .
C35 C36 1.400(10) .
C35 H35 0.9300 .
C36 C37 1.478(11) .
C37 N7 1.492(8) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 N7 1.333(8) .
C38 C39 1.370(8) .
C38 H38 0.9300 .
C39 N9 1.372(7) .
C39 C40 1.462(8) .
C40 C42 1.395(7) .
C40 C41 1.401(7) .
C41 C43 1.369(9) .
C41 H41 0.9300 .
C42 C45 1.388(7) .
C42 H42 0.9300 .
C43 C44 1.376(8) .
C43 H43 0.9300 .
C44 C45 1.389(7) .
C44 H44 0.9300 .
C45 C46 1.485(8) .
C46 N10 1.353(6) .
C46 C47 1.357(8) .
C47 N12 1.344(7) .
C47 H47 0.9300 .
C48 N12 1.488(7) .
C48 C49 1.501(8) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C54 1.382(9) .
C49 C50 1.394(8) .
C50 C51 1.378(9) .
C50 H50 0.9300 .
C51 C52 1.397(9) .
C51 H51 0.9300 .
C52 C53 1.391(9) .
C52 C55 1.464(10) .
C53 C54 1.375(9) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 O7 1.230(9) .
C55 O8 1.302(9) .
C56 O8 1.425(15) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
N1 N2 1.316(6) .
N2 N3 1.303(6) .
N3 Pd1 2.005(4) .
N4 N5 1.338(6) .
N4 Pd2 2.015(4) .
N5 N6 1.305(6) .
N7 N8 1.325(7) .
N8 N9 1.325(6) .
N9 Pd1 2.008(4) .
N10 N11 1.339(6) .
N10 Pd2 2.009(4) .
N11 N12 1.325(6) .
B1 F4 1.342(9) .
B1 F2 1.372(9) .
B1 F3 1.377(8) .
B1 F1 1.392(8) .
Pd1 N3 2.005(4) 2
Pd1 N9 2.008(4) 2
Pd2 N10 2.009(4) 2
Pd2 N4 2.015(4) 2
B2 F33 1.236(17) .
B2 F32 1.257(16) .
B2 F34 1.39(4) .
B2 F23 1.406(15) .
B2 F21 1.41(3) .
B2 F24 1.443(17) .
B2 F22 1.451(17) .
B2 F31 1.51(2) .
F31 F33 0.99(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
1 -0.028 -0.250 0.222 1281.8 354.4
2 -0.004 0.250 0.746 1281.7 354.4
