#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:23:32 +0100 (vie 08 de nov de 2019) $
#$Revision: 224490 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/09/7700926.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_7700926
loop_
_publ_author_name
'Yamashita, Mitsuki'
'Horiuchi, Shinnosuke'
'Yamamoto, Koji'
'Murahashi, Tetsuro'
_publ_section_title
;
 Photo-induced translocation of a Pdₙ moiety (n = 2, 7) on a
 conjugated polyene ligand.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13149
_journal_page_last               13153
_journal_paper_doi               10.1039/c9dt03073e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C116 H72 B2 F48 Pd2'
_chemical_formula_sum            'C116 H72 B2 F48 Pd2'
_chemical_formula_weight         2612.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2019-08-01 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                110.283(7)
_cell_angle_beta                 93.222(4)
_cell_angle_gamma                107.949(5)
_cell_formula_units_Z            1
_cell_length_a                   12.726(6)
_cell_length_b                   15.716(8)
_cell_length_c                   17.246(8)
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     3026(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.1570
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24566
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.078
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1302.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
The refinement using the SQUEEZE/PLATON procedure resulted in a total potential solvent
accessible void volume of 226 A^3 with electron count of 86
and 217 A^3 with electron count of 58, suggesting highly disordered 3 methylene chloride
(42electrons/molecules) were contained in a unit cell.
The cell contains 3 methylene chloride molecules  
which have been treated as a diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON.
)
TITL shelxl    P -1         R = 0.15
CELL   12.7260   15.7160   17.2460    110.28     93.22    107.95
SPGR P-1
# Solvent Accessible Volume =       442
# Electrons Found in S.A.V. =       144
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.391 0.295 0.027 !       7.53 eA-3
C102 0.754 0.651 0.063 !       7.22 eA-3
C103 0.499 0.476 0.040 !       4.44 eA-3
C104 0.391 0.448 0.403 !       4.39 eA-3
C105 0.310 0.376 0.025 !       3.57 eA-3
Q106 0.938 0.046 0.453 !       3.00 eA-3
Q107 0.829 0.700 0.192 !       2.87 eA-3
C108 0.593 0.531 0.037 !       2.87 eA-3
C109 0.467 0.475 0.419 !       2.53 eA-3
C110 0.418 0.298 0.484 !       2.47 eA-3
C111 0.469 0.412 0.434 !       2.25 eA-3
C112 0.515 0.580 0.465 !       2.19 eA-3
Q113 0.987 1.002 0.467 !       1.62 eA-3
Q114 0.172 0.290 0.458 !       1.22 eA-3
Q115 0.126 0.373 0.500 !       1.22 eA-3
Q116 0.889 0.984 0.369 !       1.19 eA-3
Q117 0.870 0.749 0.326 !       1.18 eA-3
Q118 0.674 0.289 0.181 !       1.11 eA-3
Q119 0.112 0.961 0.203 !       1.08 eA-3
Q120 0.233 0.938 0.255 !       1.06 eA-3
Q121 0.403 0.185 0.412 !       1.05 eA-3
Q122 0.990 0.988 0.405 !       1.01 eA-3
Q123 0.610 0.382 0.267 !       1.01 eA-3
Q124 0.877 0.425-0.007 !       1.01 eA-3
Q125 0.246 0.969 0.365 !       1.00 eA-3
Q126 0.956 0.749 0.362 !       0.98 eA-3
Q127 0.988 0.772 0.280 !       0.95 eA-3
Q128 0.810 0.099 0.121 !       0.93 eA-3
Q129 0.705 0.415 0.037 !       0.91 eA-3
Q130 0.815 0.661 0.482 !       0.90 eA-3
Q131 0.836 0.966 0.409 !       0.89 eA-3
Q132 0.282 0.846 0.293 !       0.86 eA-3
Q133 0.251 0.130 0.159 !       0.86 eA-3
Q134 0.720 0.327 0.001 !       0.85 eA-3
Q135 0.268 0.812 0.349 !       0.84 eA-3
Q136 0.982 0.664 0.466 !       0.84 eA-3
Q137 0.994 0.950 0.394 !       0.82 eA-3
Q138 0.565 0.344 0.168 !       0.82 eA-3
Q139 0.548 0.259 0.502 !       0.81 eA-3
Q140 0.188 0.329 0.186 !       0.79 eA-3
Q141 0.324 0.829 0.331 !       0.78 eA-3
Q142 0.010 0.344 0.482 !       0.78 eA-3
Q143 0.450 0.124 0.437 !       0.77 eA-3
Q144 0.184 0.609 0.392 !       0.75 eA-3
C145 0.570 0.484 0.437 !       0.75 eA-3
Q146 0.466 0.904 0.091 !       0.75 eA-3
Q147 0.907 0.910 0.371 !       0.74 eA-3
Q148 0.906 0.940 0.484 !       0.74 eA-3
Q149 0.988 0.751 0.236 !       0.72 eA-3
Q150 0.295 0.628 0.470 !       0.72 eA-3
Q151 0.063 0.472 0.248 !       0.72 eA-3
Q152 0.841 0.969 0.471 !       0.72 eA-3
Q153 0.496 0.047 0.127 !       0.71 eA-3
Q154 0.451 0.925 0.032 !       0.71 eA-3
Q155 0.772 0.700 0.282 !       0.70 eA-3
Q156 0.936 0.282 0.436 !       0.70 eA-3
Q157 0.667 0.022 0.295 !       0.70 eA-3
Q158 0.798 0.231 0.481 !       0.70 eA-3
Q159 0.999 0.487 0.246 !       0.69 eA-3
Q160 0.826 0.657 0.116 !       0.69 eA-3
Q161 0.078 0.530 0.110 !       0.68 eA-3
Q162 0.940 0.595 0.244 !       0.68 eA-3
Q163 0.091 0.012 0.500 !       0.67 eA-3
Q164 0.580 0.048 0.220 !       0.67 eA-3
Q165 0.588 0.959 0.170 !       0.67 eA-3
Q166 0.670 0.197 0.457 !       0.66 eA-3
Q167 0.283 0.620 0.117 !       0.66 eA-3
Q168 0.529 0.420 0.109 !       0.66 eA-3
Q169 0.113 0.675 0.029 !       0.65 eA-3
Q170 0.799 0.022 0.298 !       0.65 eA-3
Q171 0.424 0.481 0.076 !       0.64 eA-3
Q172 0.987 0.187-0.006 !       0.64 eA-3
Q173 0.688 0.249 0.395 !       0.64 eA-3
Q174 0.591 0.986 0.204 !       0.64 eA-3
Q175 0.250 0.706 0.046 !       0.63 eA-3
Q176 0.075 0.410 0.376 !       0.62 eA-3
Q177 0.578 0.716 0.216 !       0.62 eA-3
Q178 0.467 0.021 0.455 !       0.62 eA-3
Q179 0.028 0.108 0.386 !       0.62 eA-3
Q180 0.731 0.980 0.422 !       0.61 eA-3
Q181 1.000 0.307 0.089 !       0.60 eA-3
Q182 0.607 0.558 0.436 !       0.60 eA-3
Q183 0.958 0.032 0.354 !       0.60 eA-3
Q184 0.840 0.593 0.438 !       0.59 eA-3
Q185 0.541 0.874 0.119 !       0.59 eA-3
Q186 0.825 0.425 0.489 !       0.59 eA-3
Q187 0.581 0.719 0.448 !       0.58 eA-3
Q188 0.778 0.454 0.040 !       0.58 eA-3
Q189 0.589 0.252 0.378 !       0.58 eA-3
Q190 0.327 0.378 0.355 !       0.58 eA-3
Q191 0.872 0.484 0.035 !       0.58 eA-3
Q192 0.365 0.608 0.149 !       0.58 eA-3
Q193 0.656 0.350 0.238 !       0.58 eA-3
Q194 0.113 0.968 0.405 !       0.57 eA-3
Q195 0.704 0.976 0.310 !       0.56 eA-3
Q196 0.031 1.004 0.291 !       0.56 eA-3
Q197 0.844 0.976 0.296 !       0.56 eA-3
Q198 0.748 0.940 0.404 !       0.56 eA-3
Q199 0.654 0.290 0.329 !       0.55 eA-3
)
;
_refine_diff_density_max         1.93
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     846
_refine_ls_number_reflns         13299
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0743P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6354
_reflns_number_total             13299
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9dt03073e2.cif
_cod_data_source_block           Yamashita-R875-1
_cod_depositor_comments
'Adding full bibliography for 7700926--7700927.cif.'
_cod_database_code               7700926
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.06447(3) 1.00708(3) 0.57300(3) 0.04181(17) Uani 1 1 d . . . . .
F1 F 0.1467(4) 0.5264(4) -0.0364(3) 0.0981(16) Uani 1 1 d . . . . .
F2 F 0.1593(10) 0.6612(6) 0.0340(4) 0.233(5) Uani 1 1 d . . . . .
F3 F 0.2976(5) 0.6369(7) -0.0108(4) 0.223(5) Uani 1 1 d . . . . .
F4 F 0.5318(3) 0.7282(3) 0.3312(3) 0.0997(16) Uani 1 1 d . . . . .
F5 F 0.5401(3) 0.5873(3) 0.2743(3) 0.0960(16) Uani 1 1 d . . . . .
F6 F 0.5858(3) 0.6863(3) 0.2132(3) 0.0997(16) Uani 1 1 d . . . . .
F7 F -0.3470(4) 0.3370(4) 0.2739(3) 0.137(3) Uani 1 1 d . . . . .
F8 F -0.3546(4) 0.2864(3) 0.1442(3) 0.0996(17) Uani 1 1 d . . . . .
F9 F -0.4208(4) 0.3899(4) 0.2003(5) 0.147(3) Uani 1 1 d . . . . .
F10 F -0.1872(4) 0.7310(3) 0.2856(5) 0.149(3) Uani 1 1 d . . . . .
F11 F -0.0352(5) 0.7542(3) 0.2361(4) 0.133(2) Uani 1 1 d . . . . .
F12 F -0.0426(6) 0.7679(3) 0.3520(4) 0.138(2) Uani 1 1 d . . . . .
F13 F -0.0280(3) 0.1940(2) -0.08331(19) 0.0529(9) Uani 1 1 d . . . . .
F14 F -0.1670(3) 0.1532(2) -0.02278(19) 0.0481(8) Uani 1 1 d . . . . .
F15 F -0.0702(3) 0.0611(2) -0.0624(2) 0.0568(10) Uani 1 1 d . . . . .
F16 F 0.2653(3) 0.1146(3) 0.1226(2) 0.0648(11) Uani 1 1 d . . . . .
F17 F 0.2061(3) 0.1403(3) 0.2396(3) 0.0769(13) Uani 1 1 d . . . . .
F18 F 0.3449(3) 0.2507(2) 0.2262(2) 0.0614(10) Uani 1 1 d . . . . .
F19 F 0.2457(7) 0.7796(3) 0.5178(3) 0.170(3) Uani 1 1 d . . . . .
F20 F 0.2196(7) 0.7374(4) 0.6191(3) 0.153(3) Uani 1 1 d . . . . .
F21 F 0.3723(7) 0.7424(4) 0.5687(6) 0.197(4) Uani 1 1 d . . . . .
F22 F 0.1431(8) 0.3011(4) 0.4651(4) 0.177(4) Uani 1 1 d . . . . .
F23 F 0.0731(11) 0.3903(6) 0.5719(5) 0.223(5) Uani 1 1 d . . . . .
F24A F 0.2070(9) 0.3921(7) 0.5652(7) 0.099(3) Uani 0.5 1 d . . P . .
F24B F -0.0047(9) 0.2988(7) 0.4666(7) 0.089(4) Uani 0.5 1 d . . P . .
C21 C 0.1953(4) 0.5312(3) 0.2101(3) 0.0293(11) Uani 1 1 d . . . . .
C22 C 0.1675(4) 0.5455(3) 0.1366(3) 0.0342(12) Uani 1 1 d . . . . .
C23 C 0.2512(5) 0.5938(4) 0.1014(3) 0.0387(13) Uani 1 1 d . . . . .
C24 C 0.3645(5) 0.6291(4) 0.1387(4) 0.0486(16) Uani 1 1 d . . . . .
H24 H 0.421280 0.661819 0.115002 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3918(4) 0.6148(4) 0.2115(4) 0.0444(14) Uani 1 1 d . . . . .
C26 C 0.3082(4) 0.5670(4) 0.2458(4) 0.0415(14) Uani 1 1 d . . . . .
H26 H 0.329270 0.558514 0.295590 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2172(8) 0.6031(5) 0.0221(5) 0.073(2) Uani 1 1 d . . . . .
C28 C 0.5120(5) 0.6540(5) 0.2560(6) 0.067(2) Uani 1 1 d . . . . .
C29 C -0.0192(4) 0.4879(3) 0.2354(3) 0.0290(11) Uani 1 1 d . . . . .
C30 C -0.1282(4) 0.4185(3) 0.2240(3) 0.0336(12) Uani 1 1 d . . . . .
H30 H -0.134960 0.354082 0.216351 0.040 Uiso 1 1 calc R U . . .
C31 C -0.2244(4) 0.4422(4) 0.2239(3) 0.0365(12) Uani 1 1 d . . . . .
C32 C -0.2200(4) 0.5348(4) 0.2375(3) 0.0377(13) Uani 1 1 d . . . . .
H32 H -0.286533 0.550205 0.237818 0.045 Uiso 1 1 calc R U . . .
C33 C -0.1150(4) 0.6055(4) 0.2509(3) 0.0356(12) Uani 1 1 d . . . . .
C34 C -0.0173(4) 0.5825(3) 0.2490(3) 0.0318(11) Uani 1 1 d . . . . .
H34 H 0.052739 0.631949 0.257056 0.038 Uiso 1 1 calc R U . . .
C35 C -0.3361(5) 0.3653(5) 0.2112(4) 0.0519(16) Uani 1 1 d . . . . .
C36 C -0.1047(5) 0.7077(5) 0.2706(5) 0.0544(17) Uani 1 1 d . . . . .
C37 C 0.0865(4) 0.3546(3) 0.1870(3) 0.0258(10) Uani 1 1 d . . . . .
C38 C 0.0146(4) 0.2988(3) 0.1091(3) 0.0278(11) Uani 1 1 d . . . . .
H38 H -0.037343 0.323390 0.090891 0.033 Uiso 1 1 calc R U . . .
C39 C 0.0161(4) 0.2084(3) 0.0569(3) 0.0292(11) Uani 1 1 d . . . . .
C40 C 0.0898(4) 0.1677(4) 0.0802(3) 0.0312(11) Uani 1 1 d . . . . .
H40 H 0.089618 0.105823 0.045211 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1637(4) 0.2219(3) 0.1570(3) 0.0296(11) Uani 1 1 d . . . . .
C42 C 0.1629(4) 0.3128(3) 0.2088(3) 0.0265(10) Uani 1 1 d . . . . .
H42 H 0.215155 0.347905 0.260272 0.032 Uiso 1 1 calc R U . . .
C43 C -0.0621(4) 0.1546(3) -0.0272(3) 0.0343(12) Uani 1 1 d . . . . .
C44 C 0.2450(5) 0.1832(4) 0.1851(4) 0.0405(13) Uani 1 1 d . . . . .
C45 C 0.1309(5) 0.4914(4) 0.3449(3) 0.0395(13) Uani 1 1 d . . . . .
C46 C 0.1826(6) 0.5873(4) 0.4024(4) 0.0538(17) Uani 1 1 d . . . . .
H46 H 0.201635 0.637016 0.380859 0.065 Uiso 1 1 calc R U . . .
C47 C 0.2075(7) 0.6141(5) 0.4886(4) 0.072(2) Uani 1 1 d . . . . .
C48 C 0.1848(9) 0.5434(5) 0.5230(4) 0.099(3) Uani 1 1 d . . . . .
H48 H 0.203619 0.560259 0.581763 0.119 Uiso 1 1 calc R U . . .
C49 C 0.1344(7) 0.4487(5) 0.4687(4) 0.071(2) Uani 1 1 d . . . . .
C50 C 0.1077(5) 0.4230(4) 0.3819(3) 0.0455(15) Uani 1 1 d . . . . .
H50 H 0.072534 0.356443 0.346731 0.055 Uiso 1 1 calc R U . . .
C51 C 0.2656(13) 0.7178(6) 0.5471(5) 0.115(4) Uani 1 1 d . . . . .
C52 C 0.0956(17) 0.3613(9) 0.4989(6) 0.152(7) Uani 1 1 d . . . . .
C53 C 0.2553(6) 0.8551(5) 0.2496(5) 0.074(2) Uani 1 1 d D U . . .
H53 H 0.216570 0.804492 0.197232 0.089 Uiso 1 1 calc R U . . .
C54 C 0.2696(5) 0.9488(4) 0.2552(4) 0.0442(14) Uani 1 1 d D U . . .
H54 H 0.231655 0.963664 0.215413 0.053 Uiso 1 1 calc R U . . .
C55 C 0.3489(6) 1.0197(6) 0.3287(5) 0.082(2) Uani 1 1 d D U . . .
H55 H 0.365701 1.085608 0.336131 0.098 Uiso 1 1 calc R U . . .
C56 C 0.4039(7) 1.0019(6) 0.3904(5) 0.088(2) Uani 1 1 d D U . . .
H56 H 0.456525 1.052318 0.437526 0.106 Uiso 1 1 calc R U . . .
C57 C 0.3740(7) 0.8993(6) 0.3767(5) 0.089(2) Uani 1 1 d D U . . .
H57 H 0.414396 0.883127 0.414084 0.107 Uiso 1 1 calc R U . . .
C58 C 0.2922(6) 0.8255(5) 0.3139(5) 0.068(2) Uani 1 1 d D U . . .
H58 H 0.262563 0.761481 0.312386 0.081 Uiso 1 1 calc R U . . .
B1 B 0.0964(5) 0.4649(4) 0.2448(4) 0.0297(12) Uani 1 1 d . . . . .
C1A C 1.0201(6) 1.0104(5) 0.7086(4) 0.0353(16) Uani 0.75 1 d D . P A 1
H1A H 1.035327 1.078033 0.726562 0.042 Uiso 0.75 1 calc R U P A 1
C2A C 0.9426(10) 0.9533(12) 0.6385(8) 0.050(5) Uani 0.75 1 d D . P A 1
H2A H 0.923780 0.885211 0.620171 0.060 Uiso 0.75 1 calc R U P A 1
C3A C 0.8876(5) 0.9898(5) 0.5906(4) 0.0337(16) Uani 0.75 1 d D . P A 1
H3A H 0.892862 1.055462 0.616699 0.040 Uiso 0.75 1 calc R U P A 1
C4A C 0.8253(6) 0.9378(7) 0.5073(5) 0.0358(18) Uani 0.75 1 d D . P A 1
H4A H 0.819408 0.872166 0.479915 0.043 Uiso 0.75 1 calc R U P A 1
C5A C 0.7714(7) 0.9783(7) 0.4629(5) 0.037(2) Uani 0.75 1 d D . P A 1
H5A H 0.761966 1.038004 0.492969 0.044 Uiso 0.75 1 calc R U P A 1
C6A C 0.7322(5) 0.9335(5) 0.3770(5) 0.0377(17) Uani 0.75 1 d D . P A 1
H6A H 0.740645 0.873218 0.347805 0.045 Uiso 0.75 1 calc R U P A 1
C7A C 0.6789(12) 0.9738(10) 0.3293(7) 0.032(3) Uani 0.75 1 d D . P A 1
H7A H 0.680663 1.038358 0.355635 0.038 Uiso 0.75 1 calc R U P A 1
C8A C 0.6260(6) 0.9212(5) 0.2474(4) 0.0362(16) Uani 0.75 1 d D . P A 1
H8A H 0.630131 0.858395 0.222205 0.043 Uiso 0.75 1 calc R U P A 1
C9A C 1.0835(7) 0.9796(7) 0.7601(6) 0.034(2) Uani 0.75 1 d D . P A 1
C10A C 1.0884(7) 0.8856(5) 0.7340(6) 0.041(2) Uani 0.75 1 d D . P A 1
H10A H 1.051231 0.839090 0.679449 0.050 Uiso 0.75 1 calc R U P A 1
C11A C 1.1469(9) 0.8610(7) 0.7874(8) 0.062(3) Uani 0.75 1 d D . P A 1
H11A H 1.148387 0.797043 0.769502 0.074 Uiso 0.75 1 calc R U P A 1
C12A C 1.2041(11) 0.9283(10) 0.8676(8) 0.061(4) Uani 0.75 1 d D . P A 1
H12A H 1.243627 0.910631 0.904240 0.073 Uiso 0.75 1 calc R U P A 1
C13A C 1.2019(10) 1.0200(9) 0.8918(7) 0.053(3) Uani 0.75 1 d D . P A 1
H13A H 1.240415 1.066184 0.946127 0.063 Uiso 0.75 1 calc R U P A 1
C14A C 1.1449(8) 1.0476(6) 0.8395(7) 0.047(2) Uani 0.75 1 d D . P A 1
H14A H 1.147283 1.112622 0.857253 0.056 Uiso 0.75 1 calc R U P A 1
C15A C 0.5637(7) 0.9516(7) 0.1944(6) 0.0341(19) Uani 0.75 1 d D . P A 1
C16A C 0.5050(7) 0.8851(6) 0.1174(7) 0.045(2) Uani 0.75 1 d D . P A 1
H16A H 0.508280 0.821817 0.100207 0.054 Uiso 0.75 1 calc R U P A 1
C17A C 0.4415(15) 0.9046(10) 0.0634(10) 0.053(4) Uani 0.75 1 d D . P A 1
H17A H 0.401146 0.855813 0.010543 0.064 Uiso 0.75 1 calc R U P A 1
C18A C 0.4377(9) 0.9978(8) 0.0879(7) 0.048(3) Uani 0.75 1 d D . P A 1
H18A H 0.394450 1.012927 0.051345 0.057 Uiso 0.75 1 calc R U P A 1
C19A C 0.4987(7) 1.0712(5) 0.1679(6) 0.047(2) Uani 0.75 1 d D . P A 1
H19A H 0.496321 1.134829 0.185306 0.057 Uiso 0.75 1 calc R U P A 1
C20A C 0.5613(6) 1.0458(6) 0.2191(6) 0.039(2) Uani 0.75 1 d D . P A 1
H20A H 0.603411 1.093353 0.271915 0.047 Uiso 0.75 1 calc R U P A 1
C1B C 1.0089(14) 0.9167(14) 0.6654(11) 0.029(4) Uiso 0.25 1 d D . P A 2
H1B H 1.019789 0.865720 0.620914 0.034 Uiso 0.25 1 calc R U P A 2
C2B C 0.929(3) 0.950(2) 0.6413(14) 0.007(6) Uiso 0.25 1 d D . P A 2
H2B H 0.908119 0.993229 0.685659 0.008 Uiso 0.25 1 calc R U P A 2
C3B C 0.8751(18) 0.9272(17) 0.5599(13) 0.040(5) Uiso 0.25 1 d D . P A 2
H3B H 0.865835 0.864462 0.520535 0.048 Uiso 0.25 1 calc R U P A 2
C4B C 0.832(2) 0.9829(19) 0.5272(15) 0.048(9) Uiso 0.25 1 d D . P A 2
H4B H 0.846114 1.048995 0.560822 0.057 Uiso 0.25 1 calc R U P A 2
C5B C 0.769(2) 0.9422(16) 0.4462(13) 0.024(6) Uiso 0.25 1 d D . P A 2
H5B H 0.745154 0.873937 0.417438 0.029 Uiso 0.25 1 calc R U P A 2
C6B C 0.7400(16) 0.9955(15) 0.4052(12) 0.027(4) Uiso 0.25 1 d D . P A 2
H6B H 0.757407 1.062613 0.436875 0.033 Uiso 0.25 1 calc R U P A 2
C7B C 0.687(4) 0.959(3) 0.3207(18) 0.033(13) Uiso 0.25 1 d D . P A 2
H7B H 0.682294 0.896764 0.283299 0.040 Uiso 0.25 1 calc R U P A 2
C8B C 0.6408(15) 1.0145(15) 0.2926(11) 0.032(5) Uiso 0.25 1 d D . P A 2
H8B H 0.658630 1.079465 0.330988 0.038 Uiso 0.25 1 calc R U P A 2
C9B C 1.079(2) 0.944(2) 0.7443(13) 0.021(6) Uiso 0.25 1 d D . P A 2
C10B C 1.116(2) 0.878(2) 0.7661(16) 0.031(7) Uiso 0.25 1 d D . P A 2
H10B H 1.094297 0.812991 0.727916 0.037 Uiso 0.25 1 calc R U P A 2
C11B C 1.185(3) 0.909(2) 0.8432(19) 0.023(6) Uiso 0.25 1 d D . P A 2
H11B H 1.215270 0.865314 0.853991 0.028 Uiso 0.25 1 calc R U P A 2
C12B C 1.211(3) 1.001(2) 0.905(2) 0.034(8) Uiso 0.25 1 d D . P A 2
H12B H 1.249257 1.017134 0.960106 0.041 Uiso 0.25 1 calc R U P A 2
C13B C 1.180(2) 1.0680(18) 0.8829(16) 0.035(6) Uiso 0.25 1 d D . P A 2
H13B H 1.203641 1.133578 0.921172 0.042 Uiso 0.25 1 calc R U P A 2
C14B C 1.113(2) 1.040(2) 0.8046(17) 0.035(7) Uiso 0.25 1 d D . P A 2
H14B H 1.090207 1.086153 0.791829 0.042 Uiso 0.25 1 calc R U P A 2
C15B C 0.570(2) 0.989(3) 0.2142(14) 0.035(8) Uiso 0.25 1 d D . P A 2
C16B C 0.544(3) 0.892(2) 0.157(2) 0.081(13) Uiso 0.25 1 d D . P A 2
H16B H 0.567587 0.849161 0.174337 0.097 Uiso 0.25 1 calc R U P A 2
C17B C 0.486(4) 0.859(3) 0.075(2) 0.104(18) Uiso 0.25 1 d D . P A 2
H17B H 0.475773 0.796818 0.034443 0.125 Uiso 0.25 1 calc R U P A 2
C18B C 0.443(6) 0.924(3) 0.059(3) 0.057(16) Uiso 0.25 1 d D . P A 2
H18B H 0.391743 0.900868 0.007401 0.068 Uiso 0.25 1 calc R U P A 2
C19B C 0.471(3) 1.022(3) 0.112(2) 0.061(13) Uiso 0.25 1 d D . P A 2
H19B H 0.441510 1.063430 0.096137 0.073 Uiso 0.25 1 calc R U P A 2
C20B C 0.544(3) 1.056(2) 0.1894(18) 0.045(9) Uiso 0.25 1 d D . P A 2
H20B H 0.574562 1.122731 0.223724 0.054 Uiso 0.25 1 calc R U 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(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
C2A Pd1 C5A 149.0(4) . 2_776
C2A Pd1 C4A 172.7(3) . 2_776
C5A Pd1 C4A 37.6(2) 2_776 2_776
C2A Pd1 C3A 38.0(3) . .
C5A Pd1 C3A 171.5(3) 2_776 .
C4A Pd1 C3A 135.0(3) 2_776 .
C2A Pd1 C4B 162.0(8) . 2_776
C5A Pd1 C4B 33.6(6) 2_776 2_776
C4A Pd1 C4B 16.6(6) 2_776 2_776
C3A Pd1 C4B 137.9(6) . 2_776
C5B Pd1 C2B 154.9(7) 2_776 .
C4B Pd1 C2B 161.5(9) 2_776 .
C5B Pd1 C3B 166.0(8) 2_776 .
C4B Pd1 C3B 129.7(8) 2_776 .
C2B Pd1 C3B 35.7(5) . .
C2A Pd1 C1A 33.6(3) . .
C5A Pd1 C1A 125.6(3) 2_776 .
C4A Pd1 C1A 152.2(3) 2_776 .
C3A Pd1 C1A 62.8(2) . .
C2A Pd1 C6A 124.2(3) . 2_776
C5A Pd1 C6A 34.1(2) 2_776 2_776
C4A Pd1 C6A 63.0(2) 2_776 2_776
C3A Pd1 C6A 153.6(3) . 2_776
C1A Pd1 C6A 93.5(2) . 2_776
C5B Pd1 C1B 123.2(6) 2_776 .
C4B Pd1 C1B 142.5(7) 2_776 .
C2B Pd1 C1B 33.3(5) . .
C3B Pd1 C1B 63.1(6) . .
C5B Pd1 C6B 33.4(5) 2_776 2_776
C2A Pd1 C6B 121.6(5) . 2_776
C5A Pd1 C6B 28.4(5) 2_776 2_776
C4A Pd1 C6B 65.4(5) 2_776 2_776
C3A Pd1 C6B 159.5(5) . 2_776
C4B Pd1 C6B 61.6(7) 2_776 2_776
C2B Pd1 C6B 123.2(6) . 2_776
C3B Pd1 C6B 147.1(7) . 2_776
C1A Pd1 C6B 98.2(5) . 2_776
C6A Pd1 C6B 20.7(5) 2_776 2_776
C1B Pd1 C6B 90.2(6) . 2_776
C52 F22 F24A 61.3(9) . .
C52 F23 F24A 63.2(10) . .
C52 F24A F23 44.8(5) . .
C52 F24A F22 44.1(5) . .
F23 F24A F22 83.3(6) . .
C26 C21 C22 117.0(5) . .
C26 C21 B1 122.9(5) . .
C22 C21 B1 119.8(4) . .
C23 C22 C21 121.0(5) . .
C24 C23 C22 120.8(5) . .
C24 C23 C27 120.7(6) . .
C22 C23 C27 118.4(6) . .
C25 C24 C23 118.1(5) . .
C25 C24 H24 120.9 . .
C23 C24 H24 120.9 . .
C26 C25 C24 120.6(5) . .
C26 C25 C28 118.9(6) . .
C24 C25 C28 120.5(6) . .
C21 C26 C25 122.5(5) . .
C21 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
F3 C27 F1 107.2(7) . .
F3 C27 F2 105.7(7) . .
F1 C27 F2 100.1(9) . .
F3 C27 C23 114.7(8) . .
F1 C27 C23 116.6(6) . .
F2 C27 C23 111.1(6) . .
F6 C28 F5 106.9(6) . .
F6 C28 F4 106.0(6) . .
F5 C28 F4 104.7(7) . .
F6 C28 C25 114.1(7) . .
F5 C28 C25 111.6(6) . .
F4 C28 C25 112.8(6) . .
C34 C29 C30 114.8(4) . .
C34 C29 B1 121.6(4) . .
C30 C29 B1 123.1(4) . .
C31 C30 C29 122.1(5) . .
C31 C30 H30 119.0 . .
C29 C30 H30 119.0 . .
C32 C31 C30 121.8(5) . .
C32 C31 C35 119.1(5) . .
C30 C31 C35 119.0(5) . .
C31 C32 C33 118.1(5) . .
C31 C32 H32 120.9 . .
C33 C32 H32 120.9 . .
C32 C33 C34 120.9(5) . .
C32 C33 C36 120.4(5) . .
C34 C33 C36 118.6(5) . .
C33 C34 C29 122.2(5) . .
C33 C34 H34 118.9 . .
C29 C34 H34 118.9 . .
F9 C35 F7 106.3(6) . .
F9 C35 F8 103.4(6) . .
F7 C35 F8 105.5(6) . .
F9 C35 C31 114.5(6) . .
F7 C35 C31 112.8(5) . .
F8 C35 C31 113.4(5) . .
F10 C36 F11 117.1(6) . .
F10 C36 F12 93.1(6) . .
F11 C36 F12 92.7(6) . .
F10 C36 C33 118.7(5) . .
F11 C36 C33 116.9(6) . .
F12 C36 C33 111.2(5) . .
C38 C37 C42 114.8(4) . .
C38 C37 B1 124.0(4) . .
C42 C37 B1 120.7(4) . .
C39 C38 C37 122.8(4) . .
C39 C38 H38 118.6 . .
C37 C38 H38 118.6 . .
C40 C39 C38 121.5(4) . .
C40 C39 C43 119.3(4) . .
C38 C39 C43 119.2(4) . .
C41 C40 C39 117.2(4) . .
C41 C40 H40 121.4 . .
C39 C40 H40 121.4 . .
C40 C41 C42 121.2(4) . .
C40 C41 C44 119.9(4) . .
C42 C41 C44 118.9(4) . .
C41 C42 C37 122.4(4) . .
C41 C42 H42 118.8 . .
C37 C42 H42 118.8 . .
F14 C43 F13 106.5(4) . .
F14 C43 F15 105.9(4) . .
F13 C43 F15 106.2(4) . .
F14 C43 C39 113.0(4) . .
F13 C43 C39 112.0(4) . .
F15 C43 C39 112.8(4) . .
F16 C44 F18 106.7(5) . .
F16 C44 F17 104.9(4) . .
F18 C44 F17 105.2(5) . .
F16 C44 C41 113.8(4) . .
F18 C44 C41 114.0(4) . .
F17 C44 C41 111.5(5) . .
C50 C45 C46 114.0(5) . .
C50 C45 B1 124.0(5) . .
C46 C45 B1 121.9(5) . .
C47 C46 C45 124.2(6) . .
C47 C46 H46 117.9 . .
C45 C46 H46 117.9 . .
C46 C47 C48 120.1(6) . .
C46 C47 C51 121.9(7) . .
C48 C47 C51 117.9(6) . .
C49 C48 C47 117.5(6) . .
C49 C48 H48 121.3 . .
C47 C48 H48 121.3 . .
C48 C49 C50 121.7(6) . .
C48 C49 C52 123.3(7) . .
C50 C49 C52 114.9(7) . .
C45 C50 C49 122.5(6) . .
C45 C50 H50 118.7 . .
C49 C50 H50 118.7 . .
F21 C51 F19 108.8(10) . .
F21 C51 F20 108.5(9) . .
F19 C51 F20 101.0(9) . .
F21 C51 C47 114.4(9) . .
F19 C51 C47 112.9(8) . .
F20 C51 C47 110.3(9) . .
F23 C52 F22 131.0(10) . .
F23 C52 F24B 93.3(16) . .
F22 C52 F24B 93.9(10) . .
F23 C52 C49 109.9(8) . .
F22 C52 C49 109.4(11) . .
F24B C52 C49 117.2(11) . .
F23 C52 F24A 72.0(9) . .
F22 C52 F24A 74.7(11) . .
F24B C52 F24A 144.8(10) . .
C49 C52 F24A 98.0(11) . .
C54 C53 C58 128.0(7) . .
C54 C53 H53 116.0 . .
C58 C53 H53 116.0 . .
C53 C54 C55 111.3(6) . .
C53 C54 H54 124.4 . .
C55 C54 H54 124.4 . .
C56 C55 C54 126.6(7) . .
C56 C55 H55 116.7 . .
C54 C55 H55 116.7 . .
C55 C56 C57 114.6(8) . .
C55 C56 H56 122.7 . .
C57 C56 H56 122.7 . .
C58 C57 C56 124.5(7) . .
C58 C57 H57 117.8 . .
C56 C57 H57 117.8 . .
C57 C58 C53 112.8(7) . .
C57 C58 H58 123.6 . .
C53 C58 H58 123.6 . .
C45 B1 C37 112.8(4) . .
C45 B1 C29 104.9(4) . .
C37 B1 C29 114.5(4) . .
C45 B1 C21 111.7(4) . .
C37 B1 C21 102.6(4) . .
C29 B1 C21 110.6(4) . .
C2A C1A C9A 127.0(9) . .
C2A C1A Pd1 60.2(7) . .
C9A C1A Pd1 120.6(5) . .
C2A C1A H1A 116.5 . .
C9A C1A H1A 116.5 . .
Pd1 C1A H1A 89.2 . .
C1A C2A C3A 123.3(13) . .
C1A C2A Pd1 86.2(7) . .
C3A C2A Pd1 75.8(6) . .
C1A C2A H2A 118.4 . .
C3A C2A H2A 118.4 . .
Pd1 C2A H2A 109.2 . .
C4A C3A C2A 126.3(9) . .
C4A C3A Pd1 103.1(5) . .
C2A C3A Pd1 66.2(6) . .
C4A C3A H3A 116.8 . .
C2A C3A H3A 116.8 . .
Pd1 C3A H3A 101.3 . .
C5A C4A C3A 123.6(9) . .
C5A C4A Pd1 69.5(4) . 2_776
C3A C4A Pd1 105.1(5) . 2_776
C5A C4A H4A 118.2 . .
C3A C4A H4A 118.2 . .
Pd1 C4A H4A 95.4 2_776 .
C6A C5A C4A 122.0(9) . .
C6A C5A Pd1 83.8(5) . 2_776
C4A C5A Pd1 72.9(4) . 2_776
C6A C5A H5A 119.0 . .
C4A C5A H5A 119.0 . .
Pd1 C5A H5A 114.5 2_776 .
C5A C6A C7A 123.5(9) . .
C5A C6A Pd1 62.0(4) . 2_776
C7A C6A Pd1 123.4(7) . 2_776
C5A C6A H6A 118.2 . .
C7A C6A H6A 118.2 . .
Pd1 C6A H6A 85.1 2_776 .
C8A C7A C6A 121.8(11) . .
C8A C7A H7A 119.1 . .
C6A C7A H7A 119.1 . .
C7A C8A C15A 126.8(8) . .
C7A C8A H8A 116.6 . .
C15A C8A H8A 116.6 . .
C14A C9A C10A 117.9(8) . .
C14A C9A C1A 118.5(10) . .
C10A C9A C1A 123.6(10) . .
C11A C10A C9A 120.2(8) . .
C11A C10A H10A 119.9 . .
C9A C10A H10A 119.9 . .
C10A C11A C12A 121.3(9) . .
C10A C11A H11A 119.4 . .
C12A C11A H11A 119.4 . .
C13A C12A C11A 118.5(11) . .
C13A C12A H12A 120.8 . .
C11A C12A H12A 120.8 . .
C12A C13A C14A 121.8(11) . .
C12A C13A H13A 119.1 . .
C14A C13A H13A 119.1 . .
C13A C14A C9A 120.2(9) . .
C13A C14A H14A 119.9 . .
C9A C14A H14A 119.9 . .
C16A C15A C20A 118.2(7) . .
C16A C15A C8A 118.5(9) . .
C20A C15A C8A 123.2(9) . .
C15A C16A C17A 123.7(8) . .
C15A C16A H16A 118.2 . .
C17A C16A H16A 118.2 . .
C16A C17A C18A 118.3(10) . .
C16A C17A H17A 120.8 . .
C18A C17A H17A 120.8 . .
C17A C18A C19A 120.6(9) . .
C17A C18A H18A 119.7 . .
C19A C18A H18A 119.7 . .
C20A C19A C18A 117.6(7) . .
C20A C19A H19A 121.2 . .
C18A C19A H19A 121.2 . .
C19A C20A C15A 121.5(7) . .
C19A C20A H20A 119.2 . .
C15A C20A H20A 119.2 . .
C2B C1B C9B 133(2) . .
C2B C1B Pd1 65.2(17) . .
C9B C1B Pd1 120.8(16) . .
C2B C1B H1B 113.7 . .
C9B C1B H1B 113.7 . .
Pd1 C1B H1B 83.3 . .
C1B C2B C3B 129(2) . .
C1B C2B Pd1 81.4(17) . .
C3B C2B Pd1 73.4(17) . .
C1B C2B H2B 115.7 . .
C3B C2B H2B 115.7 . .
Pd1 C2B H2B 120.1 . .
C2B C3B C4B 130(2) . .
C2B C3B Pd1 70.9(18) . .
C4B C3B Pd1 99.3(16) . .
C2B C3B H3B 114.8 . .
C4B C3B H3B 114.8 . .
Pd1 C3B H3B 101.3 . .
C5B C4B C3B 121(2) . .
C5B C4B H4B 119.6 . .
C3B C4B H4B 119.6 . .
Pd1 C4B H4B 102.7 2_776 .
C6B C5B C4B 124(2) . .
C6B C5B H5B 118.1 . .
C4B C5B H5B 118.1 . .
Pd1 C5B H5B 104.4 2_776 .
C5B C6B C7B 126(2) . .
C5B C6B H6B 117.1 . .
C7B C6B H6B 117.1 . .
Pd1 C6B H6B 97.3 2_776 .
C8B C7B C6B 120(2) . .
C8B C7B H7B 120.2 . .
C6B C7B H7B 120.2 . .
C7B C8B C15B 130(2) . .
C7B C8B H8B 115.2 . .
C15B C8B H8B 115.2 . .
C14B C9B C10B 116.6(19) . .
C14B C9B C1B 121(2) . .
C10B C9B C1B 122(2) . .
C11B C10B C9B 120(2) . .
C11B C10B H10B 119.9 . .
C9B C10B H10B 119.9 . .
C12B C11B C10B 123(3) . .
C12B C11B H11B 118.5 . .
C10B C11B H11B 118.5 . .
C11B C12B C13B 117(3) . .
C11B C12B H12B 121.5 . .
C13B C12B H12B 121.5 . .
C12B C13B C14B 121(3) . .
C12B C13B H13B 119.7 . .
C14B C13B H13B 119.7 . .
C13B C14B C9B 122(2) . .
C13B C14B H14B 119.0 . .
C9B C14B H14B 119.0 . .
C20B C15B C16B 120.6(18) . .
C20B C15B C8B 123(3) . .
C16B C15B C8B 115(3) . .
C17B C16B C15B 122(2) . .
C17B C16B H16B 118.8 . .
C15B C16B H16B 118.8 . .
C16B C17B C18B 115(2) . .
C16B C17B H17B 122.7 . .
C18B C17B H17B 122.7 . .
C19B C18B C17B 125(3) . .
C19B C18B H18B 117.6 . .
C17B C18B H18B 117.6 . .
C18B C19B C20B 118(2) . .
C18B C19B H19B 121.2 . .
C20B C19B H19B 121.2 . .
C15B C20B C19B 118(2) . .
C15B C20B H20B 120.8 . .
C19B C20B H20B 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C5B 2.11(3) 2_776
Pd1 C2A 2.109(14) .
Pd1 C5A 2.179(8) 2_776
Pd1 C4A 2.223(7) 2_776
Pd1 C3A 2.234(7) .
Pd1 C4B 2.25(3) 2_776
Pd1 C2B 2.27(4) .
Pd1 C3B 2.31(2) .
Pd1 C1A 2.423(7) .
Pd1 C6A 2.452(7) 2_776
Pd1 C1B 2.476(18) .
Pd1 C6B 2.510(19) 2_776
F1 C27 1.290(8) .
F2 C27 1.311(10) .
F3 C27 1.260(9) .
F4 C28 1.355(9) .
F5 C28 1.331(7) .
F6 C28 1.314(8) .
F7 C35 1.304(7) .
F8 C35 1.313(7) .
F9 C35 1.278(7) .
F10 C36 1.228(7) .
F11 C36 1.277(7) .
F12 C36 1.409(8) .
F13 C43 1.343(6) .
F14 C43 1.335(6) .
F15 C43 1.350(5) .
F16 C44 1.336(6) .
F17 C44 1.366(6) .
F18 C44 1.338(6) .
F19 C51 1.319(10) .
F20 C51 1.381(12) .
F21 C51 1.286(14) .
F22 C52 1.271(12) .
F22 F24A 1.762(13) .
F23 C52 1.263(11) .
F23 F24A 1.706(13) .
F24A C52 1.602(19) .
F24B C52 1.293(19) .
C21 C26 1.387(7) .
C21 C22 1.407(7) .
C21 B1 1.653(8) .
C22 C23 1.405(7) .
C23 C24 1.398(8) .
C23 C27 1.481(9) .
C24 C25 1.394(8) .
C24 H24 0.9500 .
C25 C26 1.390(8) .
C25 C28 1.506(8) .
C26 H26 0.9500 .
C29 C34 1.414(6) .
C29 C30 1.429(7) .
C29 B1 1.632(7) .
C30 C31 1.385(7) .
C30 H30 0.9500 .
C31 C32 1.373(7) .
C31 C35 1.501(7) .
C32 C33 1.395(7) .
C32 H32 0.9500 .
C33 C34 1.398(7) .
C33 C36 1.481(7) .
C34 H34 0.9500 .
C37 C38 1.401(6) .
C37 C42 1.429(6) .
C37 B1 1.632(7) .
C38 C39 1.400(6) .
C38 H38 0.9500 .
C39 C40 1.399(7) .
C39 C43 1.509(7) .
C40 C41 1.395(6) .
C40 H40 0.9500 .
C41 C42 1.401(6) .
C41 C44 1.488(7) .
C42 H42 0.9500 .
C45 C50 1.397(7) .
C45 C46 1.402(7) .
C45 B1 1.628(8) .
C46 C47 1.385(8) .
C46 H46 0.9500 .
C47 C48 1.396(10) .
C47 C51 1.503(10) .
C48 C49 1.372(9) .
C48 H48 0.9500 .
C49 C50 1.401(8) .
C49 C52 1.583(13) .
C50 H50 0.9500 .
C53 C54 1.394(7) .
C53 C58 1.448(7) .
C53 H53 0.9500 .
C54 C55 1.431(8) .
C54 H54 0.9500 .
C55 C56 1.394(8) .
C55 H55 0.9500 .
C56 C57 1.466(8) .
C56 H56 0.9500 .
C57 C58 1.364(8) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C1A C2A 1.344(12) .
C1A C9A 1.459(9) .
C1A H1A 0.9500 .
C2A C3A 1.420(11) .
C2A H2A 0.9500 .
C3A C4A 1.420(9) .
C3A H3A 0.9500 .
C4A C5A 1.419(9) .
C4A H4A 0.9500 .
C5A C6A 1.384(9) .
C5A H5A 0.9500 .
C6A C7A 1.448(10) .
C6A H6A 0.9500 .
C7A C8A 1.369(11) .
C7A H7A 0.9500 .
C8A C15A 1.464(9) .
C8A H8A 0.9500 .
C9A C14A 1.406(11) .
C9A C10A 1.410(9) .
C10A C11A 1.379(11) .
C10A H10A 0.9500 .
C11A C12A 1.400(12) .
C11A H11A 0.9500 .
C12A C13A 1.363(12) .
C12A H12A 0.9500 .
C13A C14A 1.386(12) .
C13A H13A 0.9500 .
C14A H14A 0.9500 .
C15A C16A 1.363(11) .
C15A C20A 1.403(10) .
C16A C17A 1.371(13) .
C16A H16A 0.9500 .
C17A C18A 1.394(12) .
C17A H17A 0.9500 .
C18A C19A 1.435(11) .
C18A H18A 0.9500 .
C19A C20A 1.391(11) .
C19A H19A 0.9500 .
C20A H20A 0.9500 .
C1B C2B 1.376(18) .
C1B C9B 1.430(17) .
C1B H1B 0.9500 .
C2B C3B 1.403(18) .
C2B H2B 0.9500 .
C3B C4B 1.410(18) .
C3B H3B 0.9500 .
C4B C5B 1.393(18) .
C4B H4B 0.9500 .
C5B C6B 1.383(17) .
C5B H5B 0.9500 .
C6B C7B 1.408(19) .
C6B H6B 0.9500 .
C7B C8B 1.383(19) .
C7B H7B 0.9500 .
C8B C15B 1.436(17) .
C8B H8B 0.9500 .
C9B C14B 1.409(18) .
C9B C10B 1.411(18) .
C10B C11B 1.390(19) .
C10B H10B 0.9500 .
C11B C12B 1.387(19) .
C11B H11B 0.9500 .
C12B C13B 1.397(18) .
C12B H12B 0.9500 .
C13B C14B 1.400(18) .
C13B H13B 0.9500 .
C14B H14B 0.9500 .
C15B C20B 1.381(17) .
C15B C16B 1.412(18) .
C16B C17B 1.387(18) .
C16B H16B 0.9500 .
C17B C18B 1.404(19) .
C17B H17B 0.9500 .
C18B C19B 1.402(19) .
C18B H18B 0.9500 .
C19B C20B 1.418(18) .
C19B H19B 0.9500 .
C20B H20B 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C52 F23 F24A F22 -24.6(7) . .
C52 F22 F24A F23 24.9(8) . .
C26 C21 C22 C23 0.2(7) . .
B1 C21 C22 C23 -174.0(4) . .
C21 C22 C23 C24 -0.1(8) . .
C21 C22 C23 C27 177.5(5) . .
C22 C23 C24 C25 0.1(8) . .
C27 C23 C24 C25 -177.5(5) . .
C23 C24 C25 C26 -0.1(8) . .
C23 C24 C25 C28 -178.0(5) . .
C22 C21 C26 C25 -0.3(8) . .
B1 C21 C26 C25 173.8(5) . .
C24 C25 C26 C21 0.2(8) . .
C28 C25 C26 C21 178.1(5) . .
C24 C23 C27 F3 5.7(11) . .
C22 C23 C27 F3 -172.0(8) . .
C24 C23 C27 F1 132.2(7) . .
C22 C23 C27 F1 -45.4(10) . .
C24 C23 C27 F2 -114.1(9) . .
C22 C23 C27 F2 68.3(9) . .
C26 C25 C28 F6 171.4(6) . .
C24 C25 C28 F6 -10.7(9) . .
C26 C25 C28 F5 50.1(9) . .
C24 C25 C28 F5 -132.0(7) . .
C26 C25 C28 F4 -67.5(8) . .
C24 C25 C28 F4 110.4(7) . .
C34 C29 C30 C31 1.9(7) . .
B1 C29 C30 C31 174.0(5) . .
C29 C30 C31 C32 -2.2(8) . .
C29 C30 C31 C35 179.7(5) . .
C30 C31 C32 C33 0.6(8) . .
C35 C31 C32 C33 178.7(5) . .
C31 C32 C33 C34 1.1(8) . .
C31 C32 C33 C36 -176.6(6) . .
C32 C33 C34 C29 -1.4(8) . .
C36 C33 C34 C29 176.4(5) . .
C30 C29 C34 C33 -0.1(7) . .
B1 C29 C34 C33 -172.3(5) . .
C32 C31 C35 F9 11.3(9) . .
C30 C31 C35 F9 -170.7(6) . .
C32 C31 C35 F7 -110.5(7) . .
C30 C31 C35 F7 67.6(8) . .
C32 C31 C35 F8 129.7(6) . .
C30 C31 C35 F8 -52.3(8) . .
C32 C33 C36 F10 9.4(10) . .
C34 C33 C36 F10 -168.5(7) . .
C32 C33 C36 F11 -139.9(7) . .
C34 C33 C36 F11 42.3(9) . .
C32 C33 C36 F12 115.5(6) . .
C34 C33 C36 F12 -62.3(8) . .
C42 C37 C38 C39 0.9(7) . .
B1 C37 C38 C39 173.2(5) . .
C37 C38 C39 C40 0.5(7) . .
C37 C38 C39 C43 -178.2(4) . .
C38 C39 C40 C41 -1.3(7) . .
C43 C39 C40 C41 177.4(4) . .
C39 C40 C41 C42 0.6(7) . .
C39 C40 C41 C44 -179.4(5) . .
C40 C41 C42 C37 0.8(7) . .
C44 C41 C42 C37 -179.1(5) . .
C38 C37 C42 C41 -1.6(7) . .
B1 C37 C42 C41 -174.1(5) . .
C40 C39 C43 F14 135.0(5) . .
C38 C39 C43 F14 -46.2(6) . .
C40 C39 C43 F13 -104.7(5) . .
C38 C39 C43 F13 74.1(6) . .
C40 C39 C43 F15 15.0(7) . .
C38 C39 C43 F15 -166.2(5) . .
C40 C41 C44 F16 20.9(7) . .
C42 C41 C44 F16 -159.2(5) . .
C40 C41 C44 F18 143.6(5) . .
C42 C41 C44 F18 -36.5(7) . .
C40 C41 C44 F17 -97.5(6) . .
C42 C41 C44 F17 82.4(6) . .
C50 C45 C46 C47 -1.1(10) . .
B1 C45 C46 C47 176.0(6) . .
C45 C46 C47 C48 2.3(12) . .
C45 C46 C47 C51 178.5(9) . .
C46 C47 C48 C49 -2.1(13) . .
C51 C47 C48 C49 -178.4(10) . .
C47 C48 C49 C50 0.8(14) . .
C47 C48 C49 C52 -175.4(10) . .
C46 C45 C50 C49 -0.2(9) . .
B1 C45 C50 C49 -177.3(6) . .
C48 C49 C50 C45 0.3(12) . .
C52 C49 C50 C45 176.8(9) . .
C46 C47 C51 F21 -97.1(11) . .
C48 C47 C51 F21 79.2(13) . .
C46 C47 C51 F19 28.1(16) . .
C48 C47 C51 F19 -155.6(10) . .
C46 C47 C51 F20 140.3(8) . .
C48 C47 C51 F20 -43.4(13) . .
F24A F23 C52 F22 49(2) . .
F24A F23 C52 F24B 147.4(9) . .
F24A F23 C52 C49 -92.1(14) . .
F24A F22 C52 F23 -48(2) . .
F24A F22 C52 F24B -146.2(10) . .
F24A F22 C52 C49 93.2(13) . .
C48 C49 C52 F23 27(2) . .
C50 C49 C52 F23 -149.1(13) . .
C48 C49 C52 F22 -122.7(11) . .
C50 C49 C52 F22 60.8(16) . .
C48 C49 C52 F24B 132.2(11) . .
C50 C49 C52 F24B -44.3(14) . .
C48 C49 C52 F24A -46.3(13) . .
C50 C49 C52 F24A 137.3(8) . .
F22 F24A C52 F23 143.6(11) . .
F23 F24A C52 F22 -143.6(11) . .
F23 F24A C52 F24B -69(2) . .
F22 F24A C52 F24B 74.4(18) . .
F23 F24A C52 C49 108.4(7) . .
F22 F24A C52 C49 -108.0(10) . .
C58 C53 C54 C55 12.7(9) . .
C53 C54 C55 C56 -2.3(9) . .
C54 C55 C56 C57 -0.8(11) . .
C55 C56 C57 C58 -5.8(12) . .
C56 C57 C58 C53 13.9(12) . .
C54 C53 C58 C57 -18.5(11) . .
C50 C45 B1 C37 -26.6(7) . .
C46 C45 B1 C37 156.6(5) . .
C50 C45 B1 C29 98.7(6) . .
C46 C45 B1 C29 -78.1(7) . .
C50 C45 B1 C21 -141.5(5) . .
C46 C45 B1 C21 41.6(7) . .
C38 C37 B1 C45 150.5(5) . .
C42 C37 B1 C45 -37.7(6) . .
C38 C37 B1 C29 30.6(7) . .
C42 C37 B1 C29 -157.5(4) . .
C38 C37 B1 C21 -89.2(5) . .
C42 C37 B1 C21 82.6(5) . .
C34 C29 B1 C45 83.7(6) . .
C30 C29 B1 C45 -87.9(6) . .
C34 C29 B1 C37 -152.1(5) . .
C30 C29 B1 C37 36.3(7) . .
C34 C29 B1 C21 -36.8(6) . .
C30 C29 B1 C21 151.7(5) . .
C26 C21 B1 C45 29.1(6) . .
C22 C21 B1 C45 -157.0(4) . .
C26 C21 B1 C37 -91.9(5) . .
C22 C21 B1 C37 81.9(5) . .
C26 C21 B1 C29 145.5(5) . .
C22 C21 B1 C29 -40.7(6) . .
C9A C1A C2A C3A -177.8(9) . .
Pd1 C1A C2A C3A -70.2(11) . .
C9A C1A C2A Pd1 -107.6(9) . .
C1A C2A C3A C4A 164.6(9) . .
Pd1 C2A C3A C4A 89.0(8) . .
C1A C2A C3A Pd1 75.6(11) . .
C2A C3A C4A C5A 179.6(9) . .
Pd1 C3A C4A C5A -110.5(7) . .
C2A C3A C4A Pd1 -105.3(9) . 2_776
Pd1 C3A C4A Pd1 -35.4(5) . 2_776
C3A C4A C5A C6A 166.0(7) . .
Pd1 C4A C5A C6A 71.1(7) 2_776 .
C3A C4A C5A Pd1 94.9(7) . 2_776
C4A C5A C6A C7A -178.7(10) . .
Pd1 C5A C6A C7A -113.3(9) 2_776 .
C4A C5A C6A Pd1 -65.4(7) . 2_776
C5A C6A C7A C8A -169.9(10) . .
Pd1 C6A C7A C8A 113.8(12) 2_776 .
C6A C7A C8A C15A 176.1(9) . .
C2A C1A C9A C14A -168.0(10) . .
Pd1 C1A C9A C14A 118.1(7) . .
C2A C1A C9A C10A 13.2(14) . .
Pd1 C1A C9A C10A -60.7(10) . .
C14A C9A C10A C11A 3.5(12) . .
C1A C9A C10A C11A -177.7(8) . .
C9A C10A C11A C12A -1.2(13) . .
C10A C11A C12A C13A -0.6(16) . .
C11A C12A C13A C14A 0.0(18) . .
C12A C13A C14A C9A 2.5(17) . .
C10A C9A C14A C13A -4.2(13) . .
C1A C9A C14A C13A 177.0(9) . .
C7A C8A C15A C16A -172.2(11) . .
C7A C8A C15A C20A 7.8(15) . .
C20A C15A C16A C17A -1.6(17) . .
C8A C15A C16A C17A 178.4(13) . .
C15A C16A C17A C18A 1(2) . .
C16A C17A C18A C19A 0(2) . .
C17A C18A C19A C20A 0.3(15) . .
C18A C19A C20A C15A -1.1(12) . .
C16A C15A C20A C19A 1.7(12) . .
C8A C15A C20A C19A -178.3(7) . .
C9B C1B C2B C3B 171(3) . .
Pd1 C1B C2B C3B 61(3) . .
C9B C1B C2B Pd1 110(3) . .
C1B C2B C3B C4B -150(3) . .
Pd1 C2B C3B C4B -86(3) . .
C1B C2B C3B Pd1 -64(3) . .
C2B C3B C4B C5B -172(3) . .
Pd1 C3B C4B C5B 115(3) . .
C2B C3B C4B Pd1 119(3) . 2_776
Pd1 C3B C4B Pd1 46.3(13) . 2_776
C3B C4B C5B C6B -169(2) . .
Pd1 C4B C5B C6B -80(2) 2_776 .
C3B C4B C5B Pd1 -89(3) . 2_776
C4B C5B C6B C7B 173(4) . .
Pd1 C5B C6B C7B 99(3) 2_776 .
C4B C5B C6B Pd1 74(2) . 2_776
C5B C6B C7B C8B 166(3) . .
Pd1 C6B C7B C8B -127(4) 2_776 .
C6B C7B C8B C15B -171(3) . .
C2B C1B C9B C14B -29(4) . .
Pd1 C1B C9B C14B 54(3) . .
C2B C1B C9B C10B 151(3) . .
Pd1 C1B C9B C10B -126(2) . .
C14B C9B C10B C11B -1(5) . .
C1B C9B C10B C11B 179(3) . .
C9B C10B C11B C12B 6(6) . .
C10B C11B C12B C13B -9(6) . .
C11B C12B C13B C14B 7(5) . .
C12B C13B C14B C9B -2(5) . .
C10B C9B C14B C13B -1(4) . .
C1B C9B C14B C13B 179(2) . .
C7B C8B C15B C20B -170(4) . .
C7B C8B C15B C16B -1(5) . .
C20B C15B C16B C17B -4(6) . .
C8B C15B C16B C17B -174(4) . .
C15B C16B C17B C18B -7(8) . .
C16B C17B C18B C19B 11(10) . .
C17B C18B C19B C20B -2(10) . .
C16B C15B C20B C19B 13(6) . .
C8B C15B C20B C19B -178(3) . .
C18B C19B C20B C15B -10(7) . .
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 0.500 0.500 1.000 226 86 ' '
2 0.500 0.500 0.500 217 58 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.711
-2 1 0 3.219
-1 1 0 1.827
0 1 0 1.475
1 1 0 2.621
-3 2 0 4.950
-1 2 0 2.846
0 2 0 2.950
6 -4 1 9.971
0 -2 1 2.729
1 -2 1 2.765
-1 -1 1 2.502
0 -1 1 1.538
1 -1 1 2.081
-1 0 1 1.941
0 0 1 1.280
1 0 1 2.317
-3 1 1 4.895
-1 1 1 2.371
0 1 1 2.294
-1 3 1 4.736
-1 -1 2 2.989
0 -1 2 2.417
1 -1 2 2.934
-1 0 2 2.809
0 0 2 2.561
-3 0 3 5.831
2 -3 4 6.007
0 -1 4 4.761
2 -4 5 7.259
