#------------------------------------------------------------------------------
#$Date: 2018-01-10 01:45:08 +0200 (Wed, 10 Jan 2018) $
#$Revision: 204998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/70/4127000.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_4127000
loop_
_publ_author_name
'Smith, Jordan Neale'
'Hook, James M.'
'Lucas, Nigel T.'
_publ_section_title
;
 Superphenylphosphines: Nanographene-based Ligands That Control
 Coordination Geometry and Drive Supramolecular Assembly.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12251
_journal_year                    2017
_chemical_formula_moiety         'C260 H238 Cl4 P2 Pd2, 2(C H Cl3)'
_chemical_formula_sum            'C262 H240 Cl10 P2 Pd2'
_chemical_formula_weight         4017.77
_chemical_name_systematic
;
syn-Di-μ-chlorodichloro{bis[5,8,11,14,17-penta(tert-butyl)hexa-peri-
hexabenzocoronen-2-yl]phenylphosphine}dipalladium(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                ntl1749_JNS-PA-23
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.024(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.5359(5)
_cell_length_b                   21.4911(7)
_cell_length_c                   30.9657(11)
_cell_measurement_reflns_used    12067
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.601
_cell_measurement_theta_min      4.297
_cell_volume                     11913.7(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury CSD 3.9 (CCDC, 2016)'
_computing_publication_material  'enCIFer 1.6 (CCDC, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_crystal_treatment
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas stream
from an Oxford Cryosystems Cryostream.
;
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            66835
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         74.636
_diffrn_reflns_theta_min         3.601
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.758
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration 
over a multifaceted crystal model. 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       plate
_exptl_crystal_F_000             4208
_exptl_crystal_preparation
;
Crystals were grown by layered diffusion of methanol into a 
chloroform solution at RT. Most of the precipitate was powder, 
but some elliptical plates were investigated. 
The crystals were mounted using Paratone N oil.
;
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.321
_refine_diff_density_min         -2.643
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1274
_refine_ls_number_reflns         23855
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.1185
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1598P)²+46.4725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3140
_refine_ls_wR_factor_ref         0.3496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13302
_reflns_number_total             23855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b12251_si_003.cif
_cod_data_source_block           syn-Pd2Cl4_2_2
_cod_database_code               4127000
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.482
_shelx_estimated_absorpt_t_max   0.922
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_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 0.03620(3) 0.58498(3) 0.30718(2) 0.04026(19) Uani 1 1 d . . . . .
Cl1 Cl 0.06935(12) 0.65579(9) 0.36369(7) 0.0478(5) Uani 1 1 d . . . . .
Cl3 Cl 0.0000 0.66248(11) 0.2500 0.0475(7) Uani 1 2 d S T P . .
Cl4 Cl 0.0000 0.51244(11) 0.2500 0.0427(6) Uani 1 2 d S T P . .
Cl11 Cl 0.3607(2) 0.0630(2) 0.37777(16) 0.1186(14) Uani 1 1 d . . . . .
Cl12 Cl 0.21726(19) 0.08101(17) 0.39613(11) 0.0851(8) Uani 1 1 d . . . . .
Cl13 Cl 0.2617(2) -0.04097(16) 0.37489(13) 0.0973(10) Uani 1 1 d . . . . .
P1 P 0.05217(11) 0.51493(9) 0.36130(7) 0.0375(4) Uani 1 1 d . . . . .
C101 C 0.0691(4) 0.4031(4) 0.3175(3) 0.0414(19) Uani 1 1 d . . . . .
H101 H 0.1002 0.4262 0.3034 0.050 Uiso 1 1 calc R U . . .
C102 C 0.0307(4) 0.4335(4) 0.3443(3) 0.0402(18) Uani 1 1 d . . . . .
C103 C -0.0163(4) 0.4013(3) 0.3638(3) 0.0360(16) Uani 1 1 d . . . . .
H103 H -0.0444 0.4232 0.3806 0.043 Uiso 1 1 calc R U . . .
C104 C -0.1113(5) 0.3350(4) 0.4087(3) 0.0418(18) Uani 1 1 d . . . . .
H104 H -0.1103 0.3792 0.4097 0.050 Uiso 1 1 calc R U . . .
C105 C -0.1535(5) 0.3035(4) 0.4323(3) 0.0436(18) Uani 1 1 d . . . . .
C106 C -0.1529(4) 0.2392(4) 0.4317(3) 0.0421(18) Uani 1 1 d . . . . .
H106 H -0.1819 0.2173 0.4480 0.051 Uiso 1 1 calc R U . . .
C107 C -0.1391(5) 0.1046(4) 0.4394(3) 0.046(2) Uani 1 1 d . . . . .
H107 H -0.1667 0.1269 0.4563 0.056 Uiso 1 1 calc R U . . .
C108 C -0.1338(5) 0.0412(4) 0.4441(3) 0.0452(19) Uani 1 1 d . . . . .
C109 C -0.0935(5) 0.0092(3) 0.4182(3) 0.0425(19) Uani 1 1 d . . . . .
H109 H -0.0897 -0.0349 0.4204 0.051 Uiso 1 1 calc R U . . .
C110 C -0.0096(5) -0.0582(4) 0.3649(3) 0.0441(19) Uani 1 1 d . . . . .
H110 H -0.0330 -0.0804 0.3841 0.053 Uiso 1 1 calc R U . . .
C111 C 0.0296(5) -0.0914(4) 0.3400(3) 0.0458(19) Uani 1 1 d . . . . .
C112 C 0.0626(5) -0.0587(4) 0.3121(3) 0.0461(19) Uani 1 1 d . . . . .
H112 H 0.0882 -0.0810 0.2941 0.055 Uiso 1 1 calc R U . . .
C113 C 0.1449(5) 0.0098(4) 0.2585(3) 0.0455(19) Uani 1 1 d . . . . .
H113 H 0.1442 -0.0344 0.2580 0.055 Uiso 1 1 calc R U . . .
C114 C 0.1894(5) 0.0412(4) 0.2357(3) 0.0461(19) Uani 1 1 d . . . . .
C115 C 0.1863(4) 0.1046(4) 0.2349(3) 0.0422(18) Uani 1 1 d . . . . .
H115 H 0.2144 0.1264 0.2182 0.051 Uiso 1 1 calc R U . . .
C116 C 0.1879(4) 0.2412(4) 0.2362(3) 0.0419(18) Uani 1 1 d . . . . .
H116 H 0.2162 0.2194 0.2195 0.050 Uiso 1 1 calc R U . . .
C117 C 0.1920(4) 0.3051(4) 0.2379(3) 0.0428(18) Uani 1 1 d . . . . .
C118 C 0.1486(4) 0.3372(4) 0.2610(3) 0.0424(19) Uani 1 1 d . . . . .
H118 H 0.1495 0.3814 0.2614 0.051 Uiso 1 1 calc R U . . .
C119 C 0.1029(4) 0.3047(3) 0.2841(3) 0.0367(16) Uani 1 1 d . . . . .
C120 C 0.0626(4) 0.3391(3) 0.3112(3) 0.0373(17) Uani 1 1 d . . . . .
C121 C 0.0165(4) 0.3045(4) 0.3339(3) 0.0380(17) Uani 1 1 d . . . . .
C122 C -0.0234(4) 0.3369(3) 0.3594(3) 0.0356(16) Uani 1 1 d . . . . .
C123 C -0.0696(4) 0.3040(4) 0.3833(3) 0.0391(17) Uani 1 1 d . . . . .
C124 C -0.0700(4) 0.2383(4) 0.3827(3) 0.0371(16) Uani 1 1 d . . . . .
C125 C -0.1113(4) 0.2054(4) 0.4081(3) 0.0395(17) Uani 1 1 d . . . . .
C126 C -0.1057(4) 0.1381(3) 0.4109(3) 0.0359(16) Uani 1 1 d . . . . .
C127 C -0.0641(4) 0.1054(4) 0.3857(3) 0.0368(16) Uani 1 1 d . . . . .
C128 C -0.0587(4) 0.0406(3) 0.3891(3) 0.0392(17) Uani 1 1 d . . . . .
C129 C -0.0158(4) 0.0053(3) 0.3630(3) 0.0371(16) Uani 1 1 d . . . . .
C130 C 0.0193(4) 0.0399(3) 0.3348(3) 0.0362(16) Uani 1 1 d . . . . .
C131 C 0.0598(4) 0.0054(4) 0.3091(3) 0.0403(17) Uani 1 1 d . . . . .
C132 C 0.1008(4) 0.0412(3) 0.2823(3) 0.0373(16) Uani 1 1 d . . . . .
C133 C 0.1003(4) 0.1060(3) 0.2819(3) 0.0373(16) Uani 1 1 d . . . . .
C134 C 0.1432(4) 0.1390(4) 0.2578(3) 0.0409(18) Uani 1 1 d . . . . .
C135 C 0.1434(4) 0.2069(4) 0.2582(3) 0.0373(16) Uani 1 1 d . . . . .
C136 C 0.1008(4) 0.2395(4) 0.2829(3) 0.0386(17) Uani 1 1 d . . . . .
C137 C 0.0554(4) 0.2079(4) 0.3075(2) 0.0380(18) Uani 1 1 d . . . . .
C138 C 0.0135(4) 0.2374(4) 0.3324(2) 0.0373(17) Uani 1 1 d . . . . .
C139 C -0.0278(4) 0.2047(4) 0.3569(3) 0.0359(16) Uani 1 1 d . . . . .
C140 C -0.0256(4) 0.1397(3) 0.3581(2) 0.0321(15) Uani 1 1 d . . . . .
C141 C 0.0169(4) 0.1063(3) 0.3331(3) 0.0347(16) Uani 1 1 d . . . . .
C142 C 0.0567(4) 0.1403(3) 0.3073(3) 0.0351(16) Uani 1 1 d . . . . .
C143 C -0.1976(5) 0.3387(4) 0.4607(3) 0.049(2) Uani 1 1 d . . . . .
C144 C -0.1995(7) 0.4079(5) 0.4525(4) 0.073(3) Uani 1 1 d . . . . .
H14A H -0.2203 0.4162 0.4206 0.110 Uiso 1 1 calc R U . . .
H14B H -0.1486 0.4247 0.4621 0.110 Uiso 1 1 calc R U . . .
H14C H -0.2307 0.4280 0.4696 0.110 Uiso 1 1 calc R U . . .
C145 C -0.1578(5) 0.3273(5) 0.5104(3) 0.056(2) Uani 1 1 d . . . . .
H14D H -0.1071 0.3444 0.5170 0.083 Uiso 1 1 calc R U . . .
H14E H -0.1553 0.2825 0.5164 0.083 Uiso 1 1 calc R U . . .
H14F H -0.1858 0.3477 0.5293 0.083 Uiso 1 1 calc R U . . .
C146 C -0.2777(5) 0.3153(5) 0.4500(3) 0.056(2) Uani 1 1 d . . . . .
H14G H -0.3046 0.3369 0.4689 0.085 Uiso 1 1 calc R U . . .
H14H H -0.2777 0.2705 0.4556 0.085 Uiso 1 1 calc R U . . .
H14I H -0.3022 0.3236 0.4185 0.085 Uiso 1 1 calc R U . . .
C147 C -0.1693(6) 0.0042(4) 0.4757(4) 0.056(2) Uani 1 1 d . . . . .
C148 C -0.2071(8) 0.0487(5) 0.5027(4) 0.077(4) Uani 1 1 d . . . . .
H14J H -0.2463 0.0726 0.4820 0.116 Uiso 1 1 calc R U . . .
H14K H -0.1697 0.0772 0.5203 0.116 Uiso 1 1 calc R U . . .
H14L H -0.2292 0.0243 0.5227 0.116 Uiso 1 1 calc R U . . .
C149 C -0.1086(6) -0.0309(5) 0.5096(3) 0.062(3) Uani 1 1 d . . . . .
H14M H -0.1313 -0.0547 0.5297 0.093 Uiso 1 1 calc R U . . .
H14N H -0.0726 -0.0012 0.5271 0.093 Uiso 1 1 calc R U . . .
H14O H -0.0830 -0.0594 0.4939 0.093 Uiso 1 1 calc R U . . .
C150 C -0.2286(6) -0.0388(5) 0.4482(4) 0.067(3) Uani 1 1 d . . . . .
H15A H -0.2635 -0.0147 0.4250 0.100 Uiso 1 1 calc R U . . .
H15B H -0.2559 -0.0587 0.4677 0.100 Uiso 1 1 calc R U . . .
H15C H -0.2047 -0.0708 0.4341 0.100 Uiso 1 1 calc R U . . .
C151 C 0.0350(5) -0.1622(4) 0.3447(3) 0.0442(19) Uani 1 1 d . . . . .
C152 C -0.0431(6) -0.1915(4) 0.3297(4) 0.056(2) Uani 1 1 d . . . . .
H15D H -0.0736 -0.1771 0.3492 0.084 Uiso 1 1 calc R U . . .
H15E H -0.0387 -0.2369 0.3314 0.084 Uiso 1 1 calc R U . . .
H15F H -0.0667 -0.1791 0.2988 0.084 Uiso 1 1 calc R U . . .
C153 C 0.0706(6) -0.1778(4) 0.3941(3) 0.059(2) Uani 1 1 d . . . . .
H15G H 0.1205 -0.1591 0.4035 0.088 Uiso 1 1 calc R U . . .
H15H H 0.0748 -0.2230 0.3979 0.088 Uiso 1 1 calc R U . . .
H15I H 0.0394 -0.1611 0.4126 0.088 Uiso 1 1 calc R U . . .
C154 C 0.0836(6) -0.1901(3) 0.3158(3) 0.053(2) Uani 1 1 d . . . . .
H15J H 0.0583 -0.1843 0.2840 0.079 Uiso 1 1 calc R U . . .
H15K H 0.0910 -0.2347 0.3222 0.079 Uiso 1 1 calc R U . . .
H15L H 0.1321 -0.1691 0.3227 0.079 Uiso 1 1 calc R U . . .
C155 C 0.2438(5) 0.0033(4) 0.2151(3) 0.054(2) Uani 1 1 d . . . . .
C156 C 0.2089(6) -0.0567(4) 0.1933(4) 0.061(3) Uani 1 1 d . . . . .
H15M H 0.1633 -0.0470 0.1701 0.092 Uiso 1 1 calc R U . . .
H15N H 0.1966 -0.0836 0.2159 0.092 Uiso 1 1 calc R U . . .
H15O H 0.2444 -0.0781 0.1798 0.092 Uiso 1 1 calc R U . . .
C157 C 0.3130(6) -0.0130(6) 0.2537(4) 0.070(3) Uani 1 1 d . . . . .
H15P H 0.2983 -0.0418 0.2745 0.106 Uiso 1 1 calc R U . . .
H15Q H 0.3333 0.0251 0.2697 0.106 Uiso 1 1 calc R U . . .
H15R H 0.3511 -0.0327 0.2415 0.106 Uiso 1 1 calc R U . . .
C158 C 0.2695(6) 0.0424(4) 0.1802(3) 0.054(2) Uani 1 1 d . . . . .
H15S H 0.2978 0.0160 0.1646 0.081 Uiso 1 1 calc R U . . .
H15T H 0.3014 0.0765 0.1953 0.081 Uiso 1 1 calc R U . . .
H15U H 0.2258 0.0595 0.1586 0.081 Uiso 1 1 calc R U . . .
C159 C 0.2482(4) 0.3416(4) 0.2185(3) 0.0426(19) Uani 1 1 d . . . . .
C160 C 0.2137(5) 0.4007(4) 0.1940(3) 0.048(2) Uani 1 1 d . . . . .
H16A H 0.2511 0.4223 0.1821 0.071 Uiso 1 1 calc R U . . .
H16B H 0.1973 0.4282 0.2148 0.071 Uiso 1 1 calc R U . . .
H16C H 0.1708 0.3895 0.1693 0.071 Uiso 1 1 calc R U . . .
C161 C 0.2782(6) 0.3026(5) 0.1860(4) 0.057(2) Uani 1 1 d . . . . .
H16D H 0.2364 0.2865 0.1625 0.086 Uiso 1 1 calc R U . . .
H16E H 0.3074 0.2678 0.2021 0.086 Uiso 1 1 calc R U . . .
H16F H 0.3102 0.3285 0.1726 0.086 Uiso 1 1 calc R U . . .
C162 C 0.3146(5) 0.3604(5) 0.2580(3) 0.059(2) Uani 1 1 d . . . . .
H16G H 0.3424 0.3230 0.2708 0.089 Uiso 1 1 calc R U . . .
H16H H 0.2958 0.3815 0.2809 0.089 Uiso 1 1 calc R U . . .
H16I H 0.3478 0.3885 0.2472 0.089 Uiso 1 1 calc R U . . .
C201 C 0.1974(4) 0.5500(3) 0.4094(3) 0.0364(16) Uani 1 1 d . . . . .
H201 H 0.1912 0.5857 0.3907 0.044 Uiso 1 1 calc R U . . .
C202 C 0.1419(4) 0.5068(4) 0.4025(3) 0.0404(17) Uani 1 1 d . . . . .
C203 C 0.1509(4) 0.4530(4) 0.4294(3) 0.0404(18) Uani 1 1 d . . . . .
H203 H 0.1117 0.4233 0.4248 0.048 Uiso 1 1 calc R U . . .
C204 C 0.1669(5) 0.3431(4) 0.4855(3) 0.0442(19) Uani 1 1 d . . . . .
H204 H 0.1221 0.3496 0.4628 0.053 Uiso 1 1 calc R U . . .
C205 C 0.1724(4) 0.2908(4) 0.5129(3) 0.0418(18) Uani 1 1 d . . . . .
C206 C 0.2402(5) 0.2830(4) 0.5444(3) 0.050(2) Uani 1 1 d . . . . .
H206 H 0.2454 0.2483 0.5639 0.059 Uiso 1 1 calc R U . . .
C207 C 0.3854(6) 0.2532(6) 0.6031(4) 0.084(4) Uani 1 1 d . U . . .
H207 H 0.3473 0.2224 0.5969 0.101 Uiso 1 1 calc R U . . .
C208 C 0.4522(6) 0.2397(7) 0.6342(5) 0.092(4) Uani 1 1 d . U . . .
C209 C 0.5053(6) 0.2862(6) 0.6430(4) 0.086(4) Uani 1 1 d . U . . .
H209 H 0.5505 0.2788 0.6652 0.103 Uiso 1 1 calc R U . . .
C210 C 0.6176(5) 0.3858(6) 0.6658(3) 0.061(3) Uani 1 1 d . . . . .
H210 H 0.6236 0.3490 0.6834 0.073 Uiso 1 1 calc R U . . .
C211 C 0.6739(5) 0.4306(6) 0.6765(3) 0.062(3) Uani 1 1 d . . . . .
C212 C 0.6640(5) 0.4838(5) 0.6506(3) 0.052(2) Uani 1 1 d . . . . .
H212 H 0.7021 0.5146 0.6566 0.063 Uiso 1 1 calc R U . . .
C213 C 0.6392(4) 0.6012(4) 0.6010(3) 0.047(2) Uani 1 1 d . . . . .
H213 H 0.6832 0.5951 0.6244 0.056 Uiso 1 1 calc R U . . .
C214 C 0.6297(4) 0.6577(4) 0.5791(3) 0.047(2) Uani 1 1 d . . . . .
C215 C 0.5646(4) 0.6652(4) 0.5446(3) 0.0452(19) Uani 1 1 d . . . . .
H215 H 0.5570 0.7033 0.5286 0.054 Uiso 1 1 calc R U . . .
C216 C 0.4252(5) 0.6861(4) 0.4762(3) 0.046(2) Uani 1 1 d . . . . .
H216 H 0.4617 0.7181 0.4834 0.055 Uiso 1 1 calc R U . . .
C217 C 0.3590(5) 0.6983(4) 0.4448(3) 0.049(2) Uani 1 1 d . . . . .
C218 C 0.3082(4) 0.6497(4) 0.4337(3) 0.0437(19) Uani 1 1 d . . . . .
H218 H 0.2629 0.6566 0.4114 0.052 Uiso 1 1 calc R U . . .
C219 C 0.3206(4) 0.5922(4) 0.4535(3) 0.0380(17) Uani 1 1 d . . . . .
C220 C 0.2640(4) 0.5431(3) 0.4436(3) 0.0354(16) Uani 1 1 d . . . . .
C221 C 0.2736(4) 0.4874(3) 0.4696(3) 0.0360(16) Uani 1 1 d . . . . .
C222 C 0.2154(4) 0.4430(4) 0.4620(3) 0.0376(16) Uani 1 1 d . . . . .
C223 C 0.2242(4) 0.3858(4) 0.4902(3) 0.0398(17) Uani 1 1 d . . . . .
C224 C 0.2922(4) 0.3775(4) 0.5224(3) 0.0383(17) Uani 1 1 d . . . . .
C225 C 0.3002(5) 0.3219(4) 0.5490(3) 0.046(2) Uani 1 1 d . . . . .
C226 C 0.3715(5) 0.3101(5) 0.5805(4) 0.058(3) Uani 1 1 d . U . . .
C227 C 0.4291(5) 0.3551(5) 0.5884(3) 0.055(2) Uani 1 1 d . U . . .
C228 C 0.4961(5) 0.3435(5) 0.6212(4) 0.063(3) Uani 1 1 d . U . . .
C229 C 0.5539(5) 0.3915(5) 0.6313(3) 0.059(3) Uani 1 1 d . . . . .
C230 C 0.5432(5) 0.4478(5) 0.6060(3) 0.050(2) Uani 1 1 d . . . . .
C231 C 0.5995(4) 0.4939(4) 0.6157(3) 0.0460(19) Uani 1 1 d . . . . .
C232 C 0.5881(4) 0.5529(4) 0.5907(3) 0.046(2) Uani 1 1 d . . . . .
C233 C 0.5213(4) 0.5619(4) 0.5561(3) 0.0443(19) Uani 1 1 d . . . . .
C234 C 0.5105(4) 0.6187(4) 0.5329(3) 0.0422(18) Uani 1 1 d . . . . .
C235 C 0.4412(4) 0.6286(4) 0.4980(3) 0.0429(18) Uani 1 1 d . . . . .
C236 C 0.3877(4) 0.5802(4) 0.4878(3) 0.0354(15) Uani 1 1 d . . . . .
C237 C 0.3986(4) 0.5232(4) 0.5119(3) 0.0368(16) Uani 1 1 d . . . . .
C238 C 0.3420(4) 0.4769(3) 0.5041(3) 0.0373(17) Uani 1 1 d . . . . .
C239 C 0.3512(4) 0.4227(3) 0.5294(3) 0.0368(16) Uani 1 1 d . . . . .
C240 C 0.4185(4) 0.4120(4) 0.5627(3) 0.0424(18) Uani 1 1 d . . . . .
C241 C 0.4758(4) 0.4571(4) 0.5716(3) 0.0434(19) Uani 1 1 d . . . . .
C242 C 0.4645(4) 0.5140(4) 0.5460(3) 0.0405(18) Uani 1 1 d . . . . .
C243 C 0.1083(5) 0.2451(4) 0.5070(3) 0.047(2) Uani 1 1 d . . . . .
C244 C 0.1005(5) 0.2105(5) 0.4630(3) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.0925 0.2405 0.4384 0.091 Uiso 1 1 calc R U . . .
H24B H 0.0579 0.1820 0.4579 0.091 Uiso 1 1 calc R U . . .
H24C H 0.1462 0.1867 0.4644 0.091 Uiso 1 1 calc R U . . .
C245 C 0.0343(5) 0.2798(4) 0.5063(4) 0.057(2) Uani 1 1 d . . . . .
H24D H 0.0394 0.3013 0.5348 0.086 Uiso 1 1 calc R U . . .
H24E H -0.0067 0.2497 0.5016 0.086 Uiso 1 1 calc R U . . .
H24F H 0.0236 0.3103 0.4819 0.086 Uiso 1 1 calc R U . . .
C246 C 0.1201(5) 0.1976(4) 0.5457(4) 0.058(3) Uani 1 1 d . . . . .
H24G H 0.1631 0.1711 0.5456 0.088 Uiso 1 1 calc R U . . .
H24H H 0.0753 0.1718 0.5418 0.088 Uiso 1 1 calc R U . . .
H24I H 0.1295 0.2198 0.5743 0.088 Uiso 1 1 calc R U . . .
C247 C 0.4631(8) 0.1737(8) 0.6567(7) 0.130(5) Uani 1 1 d . U . . .
C248 C 0.4440(10) 0.1220(9) 0.6213(7) 0.148(6) Uani 1 1 d . U . . .
H24J H 0.4759 0.1261 0.6007 0.222 Uiso 1 1 calc R U . . .
H24K H 0.3915 0.1257 0.6046 0.222 Uiso 1 1 calc R U . . .
H24L H 0.4523 0.0814 0.6361 0.222 Uiso 1 1 calc R U . . .
C249 C 0.4082(11) 0.1702(10) 0.6853(8) 0.168(7) Uani 1 1 d . U . . .
H24M H 0.3575 0.1773 0.6665 0.252 Uiso 1 1 calc R U . . .
H24N H 0.4207 0.2020 0.7086 0.252 Uiso 1 1 calc R U . . .
H24O H 0.4110 0.1289 0.6991 0.252 Uiso 1 1 calc R U . . .
C250 C 0.5422(9) 0.1661(9) 0.6853(7) 0.152(7) Uani 1 1 d . U . . .
H25A H 0.5505 0.1227 0.6951 0.228 Uiso 1 1 calc R U . . .
H25B H 0.5500 0.1933 0.7115 0.228 Uiso 1 1 calc R U . . .
H25C H 0.5774 0.1775 0.6678 0.228 Uiso 1 1 calc R U . . .
C251 C 0.7415(6) 0.4205(6) 0.7163(3) 0.072(3) Uani 1 1 d . . . . .
C252 C 0.7797(6) 0.3581(6) 0.7126(4) 0.082(4) Uani 1 1 d . . . . .
H25D H 0.7446 0.3241 0.7127 0.123 Uiso 1 1 calc R U . . .
H25E H 0.8236 0.3534 0.7380 0.123 Uiso 1 1 calc R U . . .
H25F H 0.7953 0.3570 0.6847 0.123 Uiso 1 1 calc R U . . .
C253 C 0.7147(7) 0.4233(8) 0.7589(4) 0.097(5) Uani 1 1 d . . . . .
H25G H 0.6949 0.4649 0.7620 0.146 Uiso 1 1 calc R U . . .
H25H H 0.7566 0.4145 0.7848 0.146 Uiso 1 1 calc R U . . .
H25I H 0.6753 0.3922 0.7572 0.146 Uiso 1 1 calc R U . . .
C254 C 0.7990(5) 0.4719(5) 0.7189(3) 0.066(3) Uani 1 1 d . . . . .
H25J H 0.8210 0.4685 0.6934 0.099 Uiso 1 1 calc R U . . .
H25K H 0.8384 0.4678 0.7468 0.099 Uiso 1 1 calc R U . . .
H25L H 0.7747 0.5125 0.7182 0.099 Uiso 1 1 calc R U . . .
C255 C 0.6829(5) 0.7133(5) 0.5943(3) 0.057(2) Uani 1 1 d . . . . .
C256 C 0.7632(6) 0.6909(5) 0.6159(4) 0.066(3) Uani 1 1 d . . . . .
H25M H 0.7636 0.6660 0.6425 0.099 Uiso 1 1 calc R U . . .
H25N H 0.7960 0.7270 0.6247 0.099 Uiso 1 1 calc R U . . .
H25O H 0.7809 0.6656 0.5945 0.099 Uiso 1 1 calc R U . . .
C257 C 0.6560(7) 0.7501(6) 0.6293(4) 0.075(3) Uani 1 1 d . . . . .
H25P H 0.6066 0.7677 0.6156 0.112 Uiso 1 1 calc R U . . .
H25Q H 0.6913 0.7838 0.6410 0.112 Uiso 1 1 calc R U . . .
H25R H 0.6528 0.7224 0.6539 0.112 Uiso 1 1 calc R U . . .
C258 C 0.6853(6) 0.7566(6) 0.5546(4) 0.069(3) Uani 1 1 d . . . . .
H25S H 0.6981 0.7321 0.5310 0.104 Uiso 1 1 calc R U . . .
H25T H 0.7229 0.7891 0.5649 0.104 Uiso 1 1 calc R U . . .
H25U H 0.6362 0.7759 0.5429 0.104 Uiso 1 1 calc R U . . .
C259 C 0.3390(6) 0.7641(5) 0.4259(4) 0.071(3) Uani 1 1 d . U . A 1
C260 C 0.4075(7) 0.8069(5) 0.4341(4) 0.079(3) Uani 1 1 d . U . A 1
H26A H 0.4449 0.7885 0.4207 0.118 Uiso 1 1 calc R U . A 1
H26B H 0.4288 0.8120 0.4664 0.118 Uiso 1 1 calc R U . A 1
H26C H 0.3924 0.8476 0.4205 0.118 Uiso 1 1 calc R U . A 1
C261 C 0.2845(7) 0.7934(5) 0.4490(5) 0.080(3) Uani 1 1 d . U . A 1
H26D H 0.2680 0.8338 0.4352 0.120 Uiso 1 1 calc R U . A 1
H26E H 0.3091 0.7994 0.4808 0.120 Uiso 1 1 calc R U . A 1
H26F H 0.2411 0.7660 0.4459 0.120 Uiso 1 1 calc R U . A 1
C262 C 0.3015(7) 0.7628(5) 0.3762(4) 0.079(3) Uani 1 1 d . U . A 1
H26G H 0.2529 0.7421 0.3710 0.119 Uiso 1 1 calc R U . A 1
H26H H 0.3331 0.7399 0.3606 0.119 Uiso 1 1 calc R U . A 1
H26I H 0.2945 0.8055 0.3647 0.119 Uiso 1 1 calc R U . A 1
C269 C -0.0184(4) 0.5342(3) 0.3916(3) 0.0404(18) Uani 1 1 d . . . . .
C270 C -0.0017(5) 0.5416(4) 0.4362(3) 0.047(2) Uani 1 1 d . . . . .
H270 H 0.0484 0.5378 0.4537 0.057 Uiso 1 1 calc R U . . .
C271 C -0.0590(6) 0.5549(4) 0.4562(3) 0.054(2) Uani 1 1 d . . . . .
H271 H -0.0482 0.5602 0.4877 0.064 Uiso 1 1 calc R U . . .
C272 C -0.1316(6) 0.5604(5) 0.4304(4) 0.060(2) Uani 1 1 d . . . . .
H272 H -0.1706 0.5696 0.4442 0.072 Uiso 1 1 calc R U . . .
C273 C -0.1477(5) 0.5528(5) 0.3854(3) 0.058(2) Uani 1 1 d . . . . .
H273 H -0.1980 0.5555 0.3679 0.070 Uiso 1 1 calc R U . . .
C274 C -0.0917(5) 0.5413(4) 0.3651(3) 0.049(2) Uani 1 1 d . . . . .
H274 H -0.1023 0.5381 0.3335 0.058 Uiso 1 1 calc R U . . .
C901 C 0.2677(7) 0.0387(6) 0.3655(4) 0.079(3) Uani 1 1 d . . . . .
H901 H 0.2447 0.0467 0.3330 0.095 Uiso 1 1 calc R U . . .
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'
P P 0.2955 0.4335 '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
P1 Pd1 Cl1 85.20(7) . .
P1 Pd1 Cl4 94.37(7) . .
Cl1 Pd1 Cl4 178.76(7) . .
P1 Pd1 Cl3 171.24(6) . .
Cl1 Pd1 Cl3 94.09(7) . .
Cl4 Pd1 Cl3 86.16(6) . .
Pd1 Cl3 Pd1 91.95(8) . 2
Pd1 Cl4 Pd1 95.74(9) 2 .
C202 P1 C102 101.5(3) . .
C202 P1 C269 107.7(4) . .
C102 P1 C269 103.3(4) . .
C202 P1 Pd1 120.9(3) . .
C102 P1 Pd1 116.9(3) . .
C269 P1 Pd1 105.0(2) . .
C102 C101 C120 120.7(7) . .
C102 C101 H101 119.7 . .
C120 C101 H101 119.7 . .
C103 C102 C101 120.7(7) . .
C103 C102 P1 117.9(6) . .
C101 C102 P1 120.8(6) . .
C102 C103 C122 120.8(7) . .
C102 C103 H103 119.6 . .
C122 C103 H103 119.6 . .
C105 C104 C123 122.3(7) . .
C105 C104 H104 118.9 . .
C123 C104 H104 118.9 . .
C104 C105 C106 118.5(8) . .
C104 C105 C143 121.1(8) . .
C106 C105 C143 120.3(8) . .
C105 C106 C125 122.3(8) . .
C105 C106 H106 118.8 . .
C125 C106 H106 118.8 . .
C108 C107 C126 123.1(8) . .
C108 C107 H107 118.4 . .
C126 C107 H107 118.4 . .
C107 C108 C109 117.4(8) . .
C107 C108 C147 123.4(8) . .
C109 C108 C147 119.2(7) . .
C108 C109 C128 121.8(7) . .
C108 C109 H109 119.1 . .
C128 C109 H109 119.1 . .
C129 C110 C111 122.6(8) . .
C129 C110 H110 118.7 . .
C111 C110 H110 118.7 . .
C112 C111 C110 118.0(8) . .
C112 C111 C151 122.8(8) . .
C110 C111 C151 119.3(8) . .
C111 C112 C131 122.5(8) . .
C111 C112 H112 118.8 . .
C131 C112 H112 118.8 . .
C114 C113 C132 122.4(8) . .
C114 C113 H113 118.8 . .
C132 C113 H113 118.8 . .
C115 C114 C113 117.6(8) . .
C115 C114 C155 123.2(8) . .
C113 C114 C155 119.1(8) . .
C114 C115 C134 123.0(8) . .
C114 C115 H115 118.5 . .
C134 C115 H115 118.5 . .
C117 C116 C135 122.5(8) . .
C117 C116 H116 118.8 . .
C135 C116 H116 118.8 . .
C116 C117 C118 118.9(8) . .
C116 C117 C159 121.9(7) . .
C118 C117 C159 119.0(7) . .
C117 C118 C119 120.9(7) . .
C117 C118 H118 119.6 . .
C119 C118 H118 119.6 . .
C136 C119 C118 119.5(7) . .
C136 C119 C120 120.4(7) . .
C118 C119 C120 120.0(7) . .
C101 C120 C121 118.8(7) . .
C101 C120 C119 122.8(7) . .
C121 C120 C119 118.3(6) . .
C122 C121 C138 119.5(7) . .
C122 C121 C120 118.9(7) . .
C138 C121 C120 121.5(7) . .
C103 C122 C121 119.9(7) . .
C103 C122 C123 119.1(7) . .
C121 C122 C123 120.9(7) . .
C104 C123 C124 118.6(7) . .
C104 C123 C122 122.5(7) . .
C124 C123 C122 118.8(7) . .
C123 C124 C125 119.5(7) . .
C123 C124 C139 120.3(7) . .
C125 C124 C139 120.2(7) . .
C106 C125 C124 118.7(7) . .
C106 C125 C126 121.9(8) . .
C124 C125 C126 119.2(7) . .
C107 C126 C127 118.9(6) . .
C107 C126 C125 120.9(7) . .
C127 C126 C125 120.2(7) . .
C128 C127 C126 119.4(7) . .
C128 C127 C140 121.0(7) . .
C126 C127 C140 119.5(7) . .
C127 C128 C109 119.4(7) . .
C127 C128 C129 120.4(7) . .
C109 C128 C129 120.2(7) . .
C110 C129 C130 119.9(7) . .
C110 C129 C128 122.5(7) . .
C130 C129 C128 117.6(7) . .
C129 C130 C141 121.9(7) . .
C129 C130 C131 117.3(7) . .
C141 C130 C131 120.8(7) . .
C112 C131 C130 119.7(7) . .
C112 C131 C132 122.7(7) . .
C130 C131 C132 117.5(7) . .
C133 C132 C113 118.5(7) . .
C133 C132 C131 121.6(7) . .
C113 C132 C131 119.8(7) . .
C132 C133 C134 120.3(7) . .
C132 C133 C142 120.1(7) . .
C134 C133 C142 119.6(7) . .
C115 C134 C133 118.1(7) . .
C115 C134 C135 122.1(7) . .
C133 C134 C135 119.8(7) . .
C116 C135 C136 118.7(7) . .
C116 C135 C134 121.3(7) . .
C136 C135 C134 119.9(7) . .
C119 C136 C135 119.5(7) . .
C119 C136 C137 118.2(7) . .
C135 C136 C137 122.3(7) . .
C138 C137 C136 124.6(7) . .
C138 C137 C142 118.3(7) . .
C136 C137 C142 117.1(8) . .
C137 C138 C139 122.6(8) . .
C137 C138 C121 116.9(7) . .
C139 C138 C121 120.4(7) . .
C140 C139 C138 119.9(7) . .
C140 C139 C124 120.1(7) . .
C138 C139 C124 119.9(7) . .
C139 C140 C141 120.2(7) . .
C139 C140 C127 120.6(7) . .
C141 C140 C127 119.2(6) . .
C142 C141 C130 121.2(7) . .
C142 C141 C140 119.0(6) . .
C130 C141 C140 119.8(7) . .
C141 C142 C137 120.0(7) . .
C141 C142 C133 118.8(7) . .
C137 C142 C133 121.2(7) . .
C144 C143 C146 108.1(8) . .
C144 C143 C145 108.0(9) . .
C146 C143 C145 110.7(8) . .
C144 C143 C105 112.4(8) . .
C146 C143 C105 110.1(7) . .
C145 C143 C105 107.6(7) . .
C143 C144 H14A 109.5 . .
C143 C144 H14B 109.5 . .
H14A C144 H14B 109.5 . .
C143 C144 H14C 109.5 . .
H14A C144 H14C 109.5 . .
H14B C144 H14C 109.5 . .
C143 C145 H14D 109.5 . .
C143 C145 H14E 109.5 . .
H14D C145 H14E 109.5 . .
C143 C145 H14F 109.5 . .
H14D C145 H14F 109.5 . .
H14E C145 H14F 109.5 . .
C143 C146 H14G 109.5 . .
C143 C146 H14H 109.5 . .
H14G C146 H14H 109.5 . .
C143 C146 H14I 109.5 . .
H14G C146 H14I 109.5 . .
H14H C146 H14I 109.5 . .
C150 C147 C149 112.5(8) . .
C150 C147 C108 108.9(8) . .
C149 C147 C108 109.4(8) . .
C150 C147 C148 108.4(9) . .
C149 C147 C148 106.9(9) . .
C108 C147 C148 110.7(8) . .
C147 C148 H14J 109.5 . .
C147 C148 H14K 109.5 . .
H14J C148 H14K 109.5 . .
C147 C148 H14L 109.5 . .
H14J C148 H14L 109.5 . .
H14K C148 H14L 109.5 . .
C147 C149 H14M 109.5 . .
C147 C149 H14N 109.5 . .
H14M C149 H14N 109.5 . .
C147 C149 H14O 109.5 . .
H14M C149 H14O 109.5 . .
H14N C149 H14O 109.5 . .
C147 C150 H15A 109.5 . .
C147 C150 H15B 109.5 . .
H15A C150 H15B 109.5 . .
C147 C150 H15C 109.5 . .
H15A C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
C111 C151 C152 110.2(7) . .
C111 C151 C153 108.2(7) . .
C152 C151 C153 109.9(8) . .
C111 C151 C154 111.3(7) . .
C152 C151 C154 108.0(7) . .
C153 C151 C154 109.2(7) . .
C151 C152 H15D 109.5 . .
C151 C152 H15E 109.5 . .
H15D C152 H15E 109.5 . .
C151 C152 H15F 109.5 . .
H15D C152 H15F 109.5 . .
H15E C152 H15F 109.5 . .
C151 C153 H15G 109.5 . .
C151 C153 H15H 109.5 . .
H15G C153 H15H 109.5 . .
C151 C153 H15I 109.5 . .
H15G C153 H15I 109.5 . .
H15H C153 H15I 109.5 . .
C151 C154 H15J 109.5 . .
C151 C154 H15K 109.5 . .
H15J C154 H15K 109.5 . .
C151 C154 H15L 109.5 . .
H15J C154 H15L 109.5 . .
H15K C154 H15L 109.5 . .
C156 C155 C158 108.9(8) . .
C156 C155 C157 108.8(9) . .
C158 C155 C157 108.6(8) . .
C156 C155 C114 112.4(8) . .
C158 C155 C114 110.6(7) . .
C157 C155 C114 107.3(8) . .
C155 C156 H15M 109.5 . .
C155 C156 H15N 109.5 . .
H15M C156 H15N 109.5 . .
C155 C156 H15O 109.5 . .
H15M C156 H15O 109.5 . .
H15N C156 H15O 109.5 . .
C155 C157 H15P 109.5 . .
C155 C157 H15Q 109.5 . .
H15P C157 H15Q 109.5 . .
C155 C157 H15R 109.5 . .
H15P C157 H15R 109.5 . .
H15Q C157 H15R 109.5 . .
C155 C158 H15S 109.5 . .
C155 C158 H15T 109.5 . .
H15S C158 H15T 109.5 . .
C155 C158 H15U 109.5 . .
H15S C158 H15U 109.5 . .
H15T C158 H15U 109.5 . .
C161 C159 C160 107.8(7) . .
C161 C159 C117 112.1(7) . .
C160 C159 C117 112.2(7) . .
C161 C159 C162 108.3(8) . .
C160 C159 C162 108.7(7) . .
C117 C159 C162 107.7(7) . .
C159 C160 H16A 109.5 . .
C159 C160 H16B 109.5 . .
H16A C160 H16B 109.5 . .
C159 C160 H16C 109.5 . .
H16A C160 H16C 109.5 . .
H16B C160 H16C 109.5 . .
C159 C161 H16D 109.5 . .
C159 C161 H16E 109.5 . .
H16D C161 H16E 109.5 . .
C159 C161 H16F 109.5 . .
H16D C161 H16F 109.5 . .
H16E C161 H16F 109.5 . .
C159 C162 H16G 109.5 . .
C159 C162 H16H 109.5 . .
H16G C162 H16H 109.5 . .
C159 C162 H16I 109.5 . .
H16G C162 H16I 109.5 . .
H16H C162 H16I 109.5 . .
C202 C201 C220 121.6(7) . .
C202 C201 H201 119.2 . .
C220 C201 H201 119.2 . .
C201 C202 C203 119.9(7) . .
C201 C202 P1 124.0(6) . .
C203 C202 P1 116.0(6) . .
C222 C203 C202 120.8(7) . .
C222 C203 H203 119.6 . .
C202 C203 H203 119.6 . .
C223 C204 C205 122.5(8) . .
C223 C204 H204 118.7 . .
C205 C204 H204 118.7 . .
C206 C205 C204 115.8(7) . .
C206 C205 C243 123.1(7) . .
C204 C205 C243 121.1(7) . .
C225 C206 C205 124.3(8) . .
C225 C206 H206 117.8 . .
C205 C206 H206 117.8 . .
C208 C207 C226 123.0(11) . .
C208 C207 H207 118.5 . .
C226 C207 H207 118.5 . .
C209 C208 C207 116.6(11) . .
C209 C208 C247 124.4(11) . .
C207 C208 C247 119.0(11) . .
C208 C209 C228 123.6(10) . .
C208 C209 H209 118.2 . .
C228 C209 H209 118.2 . .
C229 C210 C211 124.2(10) . .
C229 C210 H210 117.9 . .
C211 C210 H210 117.9 . .
C212 C211 C210 117.0(8) . .
C212 C211 C251 122.9(10) . .
C210 C211 C251 120.1(10) . .
C211 C212 C231 122.1(9) . .
C211 C212 H212 118.9 . .
C231 C212 H212 118.9 . .
C214 C213 C232 123.7(8) . .
C214 C213 H213 118.2 . .
C232 C213 H213 118.2 . .
C213 C214 C215 116.8(8) . .
C213 C214 C255 122.8(8) . .
C215 C214 C255 120.1(8) . .
C234 C215 C214 122.5(8) . .
C234 C215 H215 118.8 . .
C214 C215 H215 118.8 . .
C217 C216 C235 123.1(7) . .
C217 C216 H216 118.4 . .
C235 C216 H216 118.4 . .
C216 C217 C218 116.9(8) . .
C216 C217 C259 121.7(8) . .
C218 C217 C259 121.2(8) . .
C219 C218 C217 122.9(8) . .
C219 C218 H218 118.6 . .
C217 C218 H218 118.6 . .
C218 C219 C236 120.4(7) . .
C218 C219 C220 121.8(7) . .
C236 C219 C220 117.5(7) . .
C201 C220 C221 118.0(7) . .
C201 C220 C219 121.4(7) . .
C221 C220 C219 120.5(7) . .
C222 C221 C220 119.6(7) . .
C222 C221 C238 120.2(7) . .
C220 C221 C238 120.2(7) . .
C203 C222 C221 120.0(7) . .
C203 C222 C223 120.3(7) . .
C221 C222 C223 119.7(7) . .
C204 C223 C224 120.9(7) . .
C204 C223 C222 121.4(7) . .
C224 C223 C222 117.7(7) . .
C223 C224 C225 117.0(7) . .
C223 C224 C239 122.0(7) . .
C225 C224 C239 121.0(7) . .
C206 C225 C224 119.2(8) . .
C206 C225 C226 122.7(8) . .
C224 C225 C226 118.1(7) . .
C207 C226 C227 118.6(9) . .
C207 C226 C225 120.4(9) . .
C227 C226 C225 120.9(8) . .
C228 C227 C226 119.2(8) . .
C228 C227 C240 121.1(8) . .
C226 C227 C240 119.7(8) . .
C209 C228 C227 118.7(9) . .
C209 C228 C229 122.0(9) . .
C227 C228 C229 119.2(9) . .
C210 C229 C230 118.1(10) . .
C210 C229 C228 122.4(10) . .
C230 C229 C228 119.5(8) . .
C231 C230 C229 119.2(8) . .
C231 C230 C241 121.0(9) . .
C229 C230 C241 119.9(8) . .
C212 C231 C230 119.4(9) . .
C212 C231 C232 120.9(8) . .
C230 C231 C232 119.6(8) . .
C213 C232 C233 118.6(9) . .
C213 C232 C231 122.0(8) . .
C233 C232 C231 119.4(8) . .
C234 C233 C232 119.0(8) . .
C234 C233 C242 120.6(7) . .
C232 C233 C242 120.4(8) . .
C215 C234 C233 119.4(8) . .
C215 C234 C235 121.5(8) . .
C233 C234 C235 119.1(7) . .
C216 C235 C236 119.4(7) . .
C216 C235 C234 121.3(8) . .
C236 C235 C234 119.2(8) . .
C235 C236 C237 121.4(7) . .
C235 C236 C219 117.1(7) . .
C237 C236 C219 121.5(7) . .
C242 C237 C238 119.3(7) . .
C242 C237 C236 119.5(7) . .
C238 C237 C236 121.1(7) . .
C239 C238 C237 120.9(7) . .
C239 C238 C221 120.2(7) . .
C237 C238 C221 118.9(7) . .
C238 C239 C240 120.3(7) . .
C238 C239 C224 120.3(7) . .
C240 C239 C224 119.4(7) . .
C241 C240 C239 120.4(8) . .
C241 C240 C227 119.1(7) . .
C239 C240 C227 120.5(7) . .
C240 C241 C230 121.1(8) . .
C240 C241 C242 118.8(7) . .
C230 C241 C242 120.1(8) . .
C237 C242 C241 120.4(7) . .
C237 C242 C233 120.2(8) . .
C241 C242 C233 119.5(7) . .
C205 C243 C244 108.3(8) . .
C205 C243 C246 112.6(7) . .
C244 C243 C246 109.4(8) . .
C205 C243 C245 110.6(7) . .
C244 C243 C245 110.0(8) . .
C246 C243 C245 106.0(8) . .
C243 C244 H24A 109.5 . .
C243 C244 H24B 109.5 . .
H24A C244 H24B 109.5 . .
C243 C244 H24C 109.5 . .
H24A C244 H24C 109.5 . .
H24B C244 H24C 109.5 . .
C243 C245 H24D 109.5 . .
C243 C245 H24E 109.5 . .
H24D C245 H24E 109.5 . .
C243 C245 H24F 109.5 . .
H24D C245 H24F 109.5 . .
H24E C245 H24F 109.5 . .
C243 C246 H24G 109.5 . .
C243 C246 H24H 109.5 . .
H24G C246 H24H 109.5 . .
C243 C246 H24I 109.5 . .
H24G C246 H24I 109.5 . .
H24H C246 H24I 109.5 . .
C249 C247 C250 110.4(16) . .
C249 C247 C248 108.4(15) . .
C250 C247 C248 110.5(18) . .
C249 C247 C208 105.9(16) . .
C250 C247 C208 110.5(12) . .
C248 C247 C208 111.0(14) . .
C247 C248 H24J 109.5 . .
C247 C248 H24K 109.5 . .
H24J C248 H24K 109.5 . .
C247 C248 H24L 109.5 . .
H24J C248 H24L 109.5 . .
H24K C248 H24L 109.5 . .
C247 C249 H24M 109.5 . .
C247 C249 H24N 109.5 . .
H24M C249 H24N 109.5 . .
C247 C249 H24O 109.5 . .
H24M C249 H24O 109.5 . .
H24N C249 H24O 109.5 . .
C247 C250 H25A 109.5 . .
C247 C250 H25B 109.5 . .
H25A C250 H25B 109.5 . .
C247 C250 H25C 109.5 . .
H25A C250 H25C 109.5 . .
H25B C250 H25C 109.5 . .
C254 C251 C211 110.9(10) . .
C254 C251 C253 107.8(10) . .
C211 C251 C253 108.0(9) . .
C254 C251 C252 107.9(9) . .
C211 C251 C252 111.2(9) . .
C253 C251 C252 111.0(11) . .
C251 C252 H25D 109.5 . .
C251 C252 H25E 109.5 . .
H25D C252 H25E 109.5 . .
C251 C252 H25F 109.5 . .
H25D C252 H25F 109.5 . .
H25E C252 H25F 109.5 . .
C251 C253 H25G 109.5 . .
C251 C253 H25H 109.5 . .
H25G C253 H25H 109.5 . .
C251 C253 H25I 109.5 . .
H25G C253 H25I 109.5 . .
H25H C253 H25I 109.5 . .
C251 C254 H25J 109.5 . .
C251 C254 H25K 109.5 . .
H25J C254 H25K 109.5 . .
C251 C254 H25L 109.5 . .
H25J C254 H25L 109.5 . .
H25K C254 H25L 109.5 . .
C257 C255 C256 108.0(9) . .
C257 C255 C214 108.4(8) . .
C256 C255 C214 111.1(9) . .
C257 C255 C258 109.5(10) . .
C256 C255 C258 108.0(8) . .
C214 C255 C258 111.7(8) . .
C255 C256 H25M 109.5 . .
C255 C256 H25N 109.5 . .
H25M C256 H25N 109.5 . .
C255 C256 H25O 109.5 . .
H25M C256 H25O 109.5 . .
H25N C256 H25O 109.5 . .
C255 C257 H25P 109.5 . .
C255 C257 H25Q 109.5 . .
H25P C257 H25Q 109.5 . .
C255 C257 H25R 109.5 . .
H25P C257 H25R 109.5 . .
H25Q C257 H25R 109.5 . .
C255 C258 H25S 109.5 . .
C255 C258 H25T 109.5 . .
H25S C258 H25T 109.5 . .
C255 C258 H25U 109.5 . .
H25S C258 H25U 109.5 . .
H25T C258 H25U 109.5 . .
C262 C259 C261 107.4(10) . .
C262 C259 C260 108.7(9) . .
C261 C259 C260 107.2(10) . .
C262 C259 C217 111.8(9) . .
C261 C259 C217 109.1(9) . .
C260 C259 C217 112.5(9) . .
C259 C260 H26A 109.5 . .
C259 C260 H26B 109.5 . .
H26A C260 H26B 109.5 . .
C259 C260 H26C 109.5 . .
H26A C260 H26C 109.5 . .
H26B C260 H26C 109.5 . .
C259 C261 H26D 109.5 . .
C259 C261 H26E 109.5 . .
H26D C261 H26E 109.5 . .
C259 C261 H26F 109.5 . .
H26D C261 H26F 109.5 . .
H26E C261 H26F 109.5 . .
C259 C262 H26G 109.5 . .
C259 C262 H26H 109.5 . .
H26G C262 H26H 109.5 . .
C259 C262 H26I 109.5 . .
H26G C262 H26I 109.5 . .
H26H C262 H26I 109.5 . .
C270 C269 C274 121.2(8) . .
C270 C269 P1 123.0(6) . .
C274 C269 P1 115.8(7) . .
C269 C270 C271 118.9(8) . .
C269 C270 H270 120.6 . .
C271 C270 H270 120.6 . .
C272 C271 C270 120.1(9) . .
C272 C271 H271 119.9 . .
C270 C271 H271 119.9 . .
C273 C272 C271 120.4(10) . .
C273 C272 H272 119.8 . .
C271 C272 H272 119.8 . .
C272 C273 C274 120.2(9) . .
C272 C273 H273 119.9 . .
C274 C273 H273 119.9 . .
C273 C274 C269 119.2(9) . .
C273 C274 H274 120.4 . .
C269 C274 H274 120.4 . .
Cl13 C901 Cl11 111.0(7) . .
Cl13 C901 Cl12 110.7(7) . .
Cl11 C901 Cl12 111.3(7) . .
Cl13 C901 H901 107.9 . .
Cl11 C901 H901 107.9 . .
Cl12 C901 H901 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.215(2) .
Pd1 Cl1 2.2801(19) .
Pd1 Cl4 2.3237(17) .
Pd1 Cl3 2.3966(17) .
Cl3 Pd1 2.3967(17) 2
Cl4 Pd1 2.3237(17) 2
Cl11 C901 1.746(12) .
Cl12 C901 1.749(13) .
Cl13 C901 1.746(14) .
P1 C202 1.824(8) .
P1 C102 1.842(8) .
P1 C269 1.843(9) .
C101 C102 1.387(12) .
C101 C120 1.389(11) .
C101 H101 0.9500 .
C102 C103 1.370(11) .
C103 C122 1.394(10) .
C103 H103 0.9500 .
C104 C105 1.379(12) .
C104 C123 1.405(11) .
C104 H104 0.9500 .
C105 C106 1.381(12) .
C105 C143 1.545(12) .
C106 C125 1.398(11) .
C106 H106 0.9500 .
C107 C108 1.372(12) .
C107 C126 1.402(11) .
C107 H107 0.9500 .
C108 C109 1.409(12) .
C108 C147 1.537(12) .
C109 C128 1.409(11) .
C109 H109 0.9500 .
C110 C129 1.371(11) .
C110 C111 1.388(12) .
C110 H110 0.9500 .
C111 C112 1.375(12) .
C111 C151 1.529(12) .
C112 C131 1.380(11) .
C112 H112 0.9500 .
C113 C114 1.394(12) .
C113 C132 1.407(12) .
C113 H113 0.9500 .
C114 C115 1.362(12) .
C114 C155 1.555(13) .
C115 C134 1.407(11) .
C115 H115 0.9500 .
C116 C117 1.375(12) .
C116 C135 1.408(11) .
C116 H116 0.9500 .
C117 C118 1.390(12) .
C117 C159 1.545(11) .
C118 C119 1.425(11) .
C118 H118 0.9500 .
C119 C136 1.403(11) .
C119 C120 1.462(11) .
C120 C121 1.444(11) .
C121 C122 1.401(11) .
C121 C138 1.443(11) .
C122 C123 1.452(11) .
C123 C124 1.414(11) .
C124 C125 1.419(11) .
C124 C139 1.447(11) .
C125 C126 1.450(10) .
C126 C127 1.418(11) .
C127 C128 1.398(11) .
C127 C140 1.449(11) .
C128 C129 1.480(11) .
C129 C130 1.426(11) .
C130 C141 1.429(10) .
C130 C131 1.433(11) .
C131 C132 1.479(11) .
C132 C133 1.392(10) .
C133 C134 1.415(11) .
C133 C142 1.464(11) .
C134 C135 1.458(11) .
C135 C136 1.418(11) .
C136 C137 1.443(11) .
C137 C138 1.382(12) .
C137 C142 1.452(10) .
C138 C139 1.400(11) .
C139 C140 1.397(10) .
C140 C141 1.432(11) .
C141 C142 1.423(11) .
C143 C144 1.508(13) .
C143 C146 1.519(13) .
C143 C145 1.544(14) .
C144 H14A 0.9800 .
C144 H14B 0.9800 .
C144 H14C 0.9800 .
C145 H14D 0.9800 .
C145 H14E 0.9800 .
C145 H14F 0.9800 .
C146 H14G 0.9800 .
C146 H14H 0.9800 .
C146 H14I 0.9800 .
C147 C150 1.517(15) .
C147 C149 1.525(15) .
C147 C148 1.549(14) .
C148 H14J 0.9800 .
C148 H14K 0.9800 .
C148 H14L 0.9800 .
C149 H14M 0.9800 .
C149 H14N 0.9800 .
C149 H14O 0.9800 .
C150 H15A 0.9800 .
C150 H15B 0.9800 .
C150 H15C 0.9800 .
C151 C152 1.536(13) .
C151 C153 1.538(13) .
C151 C154 1.547(12) .
C152 H15D 0.9800 .
C152 H15E 0.9800 .
C152 H15F 0.9800 .
C153 H15G 0.9800 .
C153 H15H 0.9800 .
C153 H15I 0.9800 .
C154 H15J 0.9800 .
C154 H15K 0.9800 .
C154 H15L 0.9800 .
C155 C156 1.519(14) .
C155 C158 1.539(13) .
C155 C157 1.550(14) .
C156 H15M 0.9800 .
C156 H15N 0.9800 .
C156 H15O 0.9800 .
C157 H15P 0.9800 .
C157 H15Q 0.9800 .
C157 H15R 0.9800 .
C158 H15S 0.9800 .
C158 H15T 0.9800 .
C158 H15U 0.9800 .
C159 C161 1.522(13) .
C159 C160 1.533(11) .
C159 C162 1.546(12) .
C160 H16A 0.9800 .
C160 H16B 0.9800 .
C160 H16C 0.9800 .
C161 H16D 0.9800 .
C161 H16E 0.9800 .
C161 H16F 0.9800 .
C162 H16G 0.9800 .
C162 H16H 0.9800 .
C162 H16I 0.9800 .
C201 C202 1.361(11) .
C201 C220 1.410(11) .
C201 H201 0.9500 .
C202 C203 1.410(11) .
C203 C222 1.366(11) .
C203 H203 0.9500 .
C204 C223 1.383(11) .
C204 C205 1.396(11) .
C204 H204 0.9500 .
C205 C206 1.386(12) .
C205 C243 1.516(11) .
C206 C225 1.368(12) .
C206 H206 0.9500 .
C207 C208 1.388(15) .
C207 C226 1.400(14) .
C207 H207 0.9500 .
C208 C209 1.379(17) .
C208 C247 1.570(17) .
C209 C228 1.392(15) .
C209 H209 0.9500 .
C210 C229 1.377(12) .
C210 C211 1.396(16) .
C210 H210 0.9500 .
C211 C212 1.382(14) .
C211 C251 1.527(13) .
C212 C231 1.406(12) .
C212 H212 0.9500 .
C213 C214 1.378(13) .
C213 C232 1.386(12) .
C213 H213 0.9500 .
C214 C215 1.397(12) .
C214 C255 1.544(13) .
C215 C234 1.396(11) .
C215 H215 0.9500 .
C216 C217 1.380(12) .
C216 C235 1.402(12) .
C216 H216 0.9500 .
C217 C218 1.388(11) .
C217 C259 1.536(14) .
C218 C219 1.373(11) .
C218 H218 0.9500 .
C219 C236 1.434(10) .
C219 C220 1.464(10) .
C220 C221 1.428(10) .
C221 C222 1.414(11) .
C221 C238 1.447(11) .
C222 C223 1.491(11) .
C223 C224 1.402(11) .
C224 C225 1.437(11) .
C224 C239 1.438(11) .
C225 C226 1.447(12) .
C226 C227 1.413(13) .
C227 C228 1.410(13) .
C227 C240 1.443(12) .
C228 C229 1.462(15) .
C229 C230 1.427(14) .
C230 C231 1.413(13) .
C230 C241 1.430(11) .
C231 C232 1.473(13) .
C232 C233 1.425(12) .
C233 C234 1.404(13) .
C233 C242 1.448(12) .
C234 C235 1.463(11) .
C235 C236 1.416(11) .
C236 C237 1.420(10) .
C237 C242 1.408(11) .
C237 C238 1.420(11) .
C238 C239 1.391(10) .
C239 C240 1.415(11) .
C240 C241 1.413(12) .
C241 C242 1.441(12) .
C243 C244 1.527(14) .
C243 C246 1.547(12) .
C243 C245 1.556(13) .
C244 H24A 0.9800 .
C244 H24B 0.9800 .
C244 H24C 0.9800 .
C245 H24D 0.9800 .
C245 H24E 0.9800 .
C245 H24F 0.9800 .
C246 H24G 0.9800 .
C246 H24H 0.9800 .
C246 H24I 0.9800 .
C247 C249 1.51(3) .
C247 C250 1.51(2) .
C247 C248 1.53(3) .
C248 H24J 0.9800 .
C248 H24K 0.9800 .
C248 H24L 0.9800 .
C249 H24M 0.9800 .
C249 H24N 0.9800 .
C249 H24O 0.9800 .
C250 H25A 0.9800 .
C250 H25B 0.9800 .
C250 H25C 0.9800 .
C251 C254 1.522(17) .
C251 C253 1.527(16) .
C251 C252 1.535(18) .
C252 H25D 0.9800 .
C252 H25E 0.9800 .
C252 H25F 0.9800 .
C253 H25G 0.9800 .
C253 H25H 0.9800 .
C253 H25I 0.9800 .
C254 H25J 0.9800 .
C254 H25K 0.9800 .
C254 H25L 0.9800 .
C255 C257 1.526(15) .
C255 C256 1.541(14) .
C255 C258 1.551(15) .
C256 H25M 0.9800 .
C256 H25N 0.9800 .
C256 H25O 0.9800 .
C257 H25P 0.9800 .
C257 H25Q 0.9800 .
C257 H25R 0.9800 .
C258 H25S 0.9800 .
C258 H25T 0.9800 .
C258 H25U 0.9800 .
C259 C262 1.518(16) .
C259 C261 1.519(18) .
C259 C260 1.534(14) .
C260 H26A 0.9800 .
C260 H26B 0.9800 .
C260 H26C 0.9800 .
C261 H26D 0.9800 .
C261 H26E 0.9800 .
C261 H26F 0.9800 .
C262 H26G 0.9800 .
C262 H26H 0.9800 .
C262 H26I 0.9800 .
C269 C270 1.344(12) .
C269 C274 1.401(12) .
C270 C271 1.392(14) .
C270 H270 0.9500 .
C271 C272 1.381(14) .
C271 H271 0.9500 .
C272 C273 1.357(15) .
C272 H272 0.9500 .
C273 C274 1.368(14) .
C273 H273 0.9500 .
C274 H274 0.9500 .
C901 H901 1.0000 .
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
C120 C101 C102 C103 -2.1(11)
C120 C101 C102 P1 168.5(6)
C202 P1 C102 C103 97.8(6)
C269 P1 C102 C103 -13.7(7)
Pd1 P1 C102 C103 -128.4(5)
C202 P1 C102 C101 -73.0(7)
C269 P1 C102 C101 175.4(6)
Pd1 P1 C102 C101 60.7(7)
C101 C102 C103 C122 3.7(11)
P1 C102 C103 C122 -167.2(6)
C123 C104 C105 C106 1.8(12)
C123 C104 C105 C143 178.9(8)
C104 C105 C106 C125 -0.1(13)
C143 C105 C106 C125 -177.2(8)
C126 C107 C108 C109 -0.9(14)
C126 C107 C108 C147 179.2(9)
C107 C108 C109 C128 1.1(13)
C147 C108 C109 C128 -179.0(8)
C129 C110 C111 C112 -0.6(13)
C129 C110 C111 C151 178.9(8)
C110 C111 C112 C131 2.0(13)
C151 C111 C112 C131 -177.6(8)
C132 C113 C114 C115 -3.4(13)
C132 C113 C114 C155 172.5(8)
C113 C114 C115 C134 3.1(13)
C155 C114 C115 C134 -172.7(8)
C135 C116 C117 C118 -2.3(12)
C135 C116 C117 C159 172.4(7)
C116 C117 C118 C119 2.6(12)
C159 C117 C118 C119 -172.2(7)
C117 C118 C119 C136 -1.1(11)
C117 C118 C119 C120 174.9(7)
C102 C101 C120 C121 -1.5(11)
C102 C101 C120 C119 -178.7(7)
C136 C119 C120 C101 172.9(7)
C118 C119 C120 C101 -3.1(11)
C136 C119 C120 C121 -4.4(10)
C118 C119 C120 C121 179.7(7)
C101 C120 C121 C122 3.6(10)
C119 C120 C121 C122 -179.1(7)
C101 C120 C121 C138 -173.6(7)
C119 C120 C121 C138 3.8(10)
C102 C103 C122 C121 -1.5(11)
C102 C103 C122 C123 175.6(7)
C138 C121 C122 C103 175.1(7)
C120 C121 C122 C103 -2.1(11)
C138 C121 C122 C123 -2.0(11)
C120 C121 C122 C123 -179.2(7)
C105 C104 C123 C124 -1.3(12)
C105 C104 C123 C122 -178.2(8)
C103 C122 C123 C104 3.8(11)
C121 C122 C123 C104 -179.1(7)
C103 C122 C123 C124 -173.0(7)
C121 C122 C123 C124 4.1(11)
C104 C123 C124 C125 -0.8(11)
C122 C123 C124 C125 176.1(7)
C104 C123 C124 C139 -180.0(7)
C122 C123 C124 C139 -3.0(11)
C105 C106 C125 C124 -2.0(12)
C105 C106 C125 C126 174.4(8)
C123 C124 C125 C106 2.4(11)
C139 C124 C125 C106 -178.4(7)
C123 C124 C125 C126 -174.1(7)
C139 C124 C125 C126 5.1(11)
C108 C107 C126 C127 -0.2(13)
C108 C107 C126 C125 -178.3(8)
C106 C125 C126 C107 -3.3(12)
C124 C125 C126 C107 173.1(8)
C106 C125 C126 C127 178.7(7)
C124 C125 C126 C127 -5.0(11)
C107 C126 C127 C128 1.2(12)
C125 C126 C127 C128 179.3(7)
C107 C126 C127 C140 -176.3(7)
C125 C126 C127 C140 1.8(11)
C126 C127 C128 C109 -1.0(12)
C140 C127 C128 C109 176.4(7)
C126 C127 C128 C129 179.8(7)
C140 C127 C128 C129 -2.8(11)
C108 C109 C128 C127 -0.1(13)
C108 C109 C128 C129 179.0(8)
C111 C110 C129 C130 -0.6(13)
C111 C110 C129 C128 179.0(8)
C127 C128 C129 C110 -179.3(8)
C109 C128 C129 C110 1.6(12)
C127 C128 C129 C130 0.4(11)
C109 C128 C129 C130 -178.8(7)
C110 C129 C130 C141 -177.4(7)
C128 C129 C130 C141 2.9(11)
C110 C129 C130 C131 0.5(11)
C128 C129 C130 C131 -179.1(7)
C111 C112 C131 C130 -2.1(13)
C111 C112 C131 C132 174.2(8)
C129 C130 C131 C112 0.8(11)
C141 C130 C131 C112 178.7(8)
C129 C130 C131 C132 -175.8(7)
C141 C130 C131 C132 2.2(11)
C114 C113 C132 C133 1.8(13)
C114 C113 C132 C131 -174.8(8)
C112 C131 C132 C133 -176.5(8)
C130 C131 C132 C133 -0.1(11)
C112 C131 C132 C113 0.0(12)
C130 C131 C132 C113 176.4(7)
C113 C132 C133 C134 0.2(12)
C131 C132 C133 C134 176.7(7)
C113 C132 C133 C142 -178.3(7)
C131 C132 C133 C142 -1.8(11)
C114 C115 C134 C133 -1.2(12)
C114 C115 C134 C135 177.1(8)
C132 C133 C134 C115 -0.5(11)
C142 C133 C134 C115 178.0(7)
C132 C133 C134 C135 -178.8(7)
C142 C133 C134 C135 -0.3(11)
C117 C116 C135 C136 0.4(12)
C117 C116 C135 C134 -176.6(8)
C115 C134 C135 C116 -1.0(12)
C133 C134 C135 C116 177.2(7)
C115 C134 C135 C136 -178.1(7)
C133 C134 C135 C136 0.2(11)
C118 C119 C136 C135 -0.8(11)
C120 C119 C136 C135 -176.8(7)
C118 C119 C136 C137 178.5(7)
C120 C119 C136 C137 2.5(10)
C116 C135 C136 C119 1.1(11)
C134 C135 C136 C119 178.2(7)
C116 C135 C136 C137 -178.1(7)
C134 C135 C136 C137 -1.0(11)
C119 C136 C137 C138 0.1(11)
C135 C136 C137 C138 179.4(7)
C119 C136 C137 C142 -177.4(7)
C135 C136 C137 C142 1.8(10)
C136 C137 C138 C139 -177.9(7)
C142 C137 C138 C139 -0.4(10)
C136 C137 C138 C121 -0.7(11)
C142 C137 C138 C121 176.8(6)
C122 C121 C138 C137 -178.4(7)
C120 C121 C138 C137 -1.3(10)
C122 C121 C138 C139 -1.3(10)
C120 C121 C138 C139 175.9(7)
C137 C138 C139 C140 2.2(11)
C121 C138 C139 C140 -174.9(7)
C137 C138 C139 C124 179.3(7)
C121 C138 C139 C124 2.3(10)
C123 C124 C139 C140 177.0(7)
C125 C124 C139 C140 -2.1(11)
C123 C124 C139 C138 -0.1(11)
C125 C124 C139 C138 -179.3(7)
C138 C139 C140 C141 -2.1(10)
C124 C139 C140 C141 -179.3(7)
C138 C139 C140 C127 176.0(7)
C124 C139 C140 C127 -1.1(10)
C128 C127 C140 C139 -176.2(7)
C126 C127 C140 C139 1.2(11)
C128 C127 C140 C141 2.0(11)
C126 C127 C140 C141 179.4(7)
C129 C130 C141 C142 175.4(7)
C131 C130 C141 C142 -2.5(11)
C129 C130 C141 C140 -3.8(11)
C131 C130 C141 C140 178.3(7)
C139 C140 C141 C142 0.3(10)
C127 C140 C141 C142 -177.9(7)
C139 C140 C141 C130 179.5(7)
C127 C140 C141 C130 1.3(10)
C130 C141 C142 C137 -177.6(7)
C140 C141 C142 C137 1.6(10)
C130 C141 C142 C133 0.5(11)
C140 C141 C142 C133 179.7(7)
C138 C137 C142 C141 -1.5(10)
C136 C137 C142 C141 176.2(6)
C138 C137 C142 C133 -179.6(7)
C136 C137 C142 C133 -1.9(10)
C132 C133 C142 C141 1.6(11)
C134 C133 C142 C141 -176.9(7)
C132 C133 C142 C137 179.7(7)
C134 C133 C142 C137 1.2(11)
C104 C105 C143 C144 10.1(13)
C106 C105 C143 C144 -172.8(9)
C104 C105 C143 C146 130.8(9)
C106 C105 C143 C146 -52.2(11)
C104 C105 C143 C145 -108.6(9)
C106 C105 C143 C145 68.5(10)
C107 C108 C147 C150 115.9(10)
C109 C108 C147 C150 -63.9(11)
C107 C108 C147 C149 -120.7(10)
C109 C108 C147 C149 59.5(11)
C107 C108 C147 C148 -3.2(14)
C109 C108 C147 C148 177.0(9)
C112 C111 C151 C152 -117.9(9)
C110 C111 C151 C152 62.6(11)
C112 C111 C151 C153 121.9(9)
C110 C111 C151 C153 -57.7(10)
C112 C111 C151 C154 1.9(12)
C110 C111 C151 C154 -177.6(8)
C115 C114 C155 C156 -143.3(9)
C113 C114 C155 C156 41.0(12)
C115 C114 C155 C158 -21.2(13)
C113 C114 C155 C158 163.1(8)
C115 C114 C155 C157 97.1(11)
C113 C114 C155 C157 -78.6(11)
C116 C117 C159 C161 18.0(11)
C118 C117 C159 C161 -167.4(8)
C116 C117 C159 C160 139.4(8)
C118 C117 C159 C160 -46.0(11)
C116 C117 C159 C162 -101.0(9)
C118 C117 C159 C162 73.6(10)
C220 C201 C202 C203 -1.2(13)
C220 C201 C202 P1 176.1(6)
C102 P1 C202 C201 146.9(8)
C269 P1 C202 C201 -104.9(8)
Pd1 P1 C202 C201 15.5(9)
C102 P1 C202 C203 -35.8(7)
C269 P1 C202 C203 72.4(7)
Pd1 P1 C202 C203 -167.1(5)
C201 C202 C203 C222 -1.1(13)
P1 C202 C203 C222 -178.5(7)
C223 C204 C205 C206 -2.2(13)
C223 C204 C205 C243 179.7(8)
C204 C205 C206 C225 -1.3(15)
C243 C205 C206 C225 176.8(9)
C226 C207 C208 C209 1(2)
C226 C207 C208 C247 -178.1(15)
C207 C208 C209 C228 -3(2)
C247 C208 C209 C228 176.7(16)
C229 C210 C211 C212 0.3(16)
C229 C210 C211 C251 178.3(10)
C210 C211 C212 C231 1.7(15)
C251 C211 C212 C231 -176.3(9)
C232 C213 C214 C215 -0.4(14)
C232 C213 C214 C255 173.3(9)
C213 C214 C215 C234 1.2(13)
C255 C214 C215 C234 -172.7(8)
C235 C216 C217 C218 -2.6(14)
C235 C216 C217 C259 172.1(10)
C216 C217 C218 C219 2.0(14)
C259 C217 C218 C219 -172.7(10)
C217 C218 C219 C236 1.1(14)
C217 C218 C219 C220 175.4(8)
C202 C201 C220 C221 3.3(12)
C202 C201 C220 C219 -174.5(8)
C218 C219 C220 C201 7.6(12)
C236 C219 C220 C201 -177.9(7)
C218 C219 C220 C221 -170.1(8)
C236 C219 C220 C221 4.4(11)
C201 C220 C221 C222 -3.3(11)
C219 C220 C221 C222 174.6(7)
C201 C220 C221 C238 177.8(7)
C219 C220 C221 C238 -4.4(11)
C202 C203 C222 C221 1.1(13)
C202 C203 C222 C223 -179.9(8)
C220 C221 C222 C203 1.1(12)
C238 C221 C222 C203 -179.9(8)
C220 C221 C222 C223 -177.9(7)
C238 C221 C222 C223 1.0(12)
C205 C204 C223 C224 1.7(14)
C205 C204 C223 C222 -176.7(8)
C203 C222 C223 C204 -2.9(13)
C221 C222 C223 C204 176.2(8)
C203 C222 C223 C224 178.7(8)
C221 C222 C223 C224 -2.3(12)
C204 C223 C224 C225 2.1(12)
C222 C223 C224 C225 -179.4(7)
C204 C223 C224 C239 -176.8(8)
C222 C223 C224 C239 1.6(12)
C205 C206 C225 C224 5.0(15)
C205 C206 C225 C226 -176.2(10)
C223 C224 C225 C206 -5.3(13)
C239 C224 C225 C206 173.7(8)
C223 C224 C225 C226 175.9(9)
C239 C224 C225 C226 -5.1(13)
C208 C207 C226 C227 2(2)
C208 C207 C226 C225 -178.7(13)
C206 C225 C226 C207 9.2(17)
C224 C225 C226 C207 -172.0(11)
C206 C225 C226 C227 -171.9(10)
C224 C225 C226 C227 6.8(15)
C207 C226 C227 C228 -5.1(17)
C225 C226 C227 C228 176.1(10)
C207 C226 C227 C240 174.8(11)
C225 C226 C227 C240 -4.0(16)
C208 C209 C228 C227 0(2)
C208 C209 C228 C229 -179.6(14)
C226 C227 C228 C209 3.8(18)
C240 C227 C228 C209 -176.0(11)
C226 C227 C228 C229 -176.4(10)
C240 C227 C228 C229 3.7(17)
C211 C210 C229 C230 -2.7(17)
C211 C210 C229 C228 -179.8(11)
C209 C228 C229 C210 -6.6(19)
C227 C228 C229 C210 173.7(11)
C209 C228 C229 C230 176.3(12)
C227 C228 C229 C230 -3.4(17)
C210 C229 C230 C231 3.1(15)
C228 C229 C230 C231 -179.6(9)
C210 C229 C230 C241 -176.4(9)
C228 C229 C230 C241 0.8(15)
C211 C212 C231 C230 -1.1(14)
C211 C212 C231 C232 175.8(9)
C229 C230 C231 C212 -1.3(14)
C241 C230 C231 C212 178.2(8)
C229 C230 C231 C232 -178.3(9)
C241 C230 C231 C232 1.2(13)
C214 C213 C232 C233 -0.9(14)
C214 C213 C232 C231 -178.3(8)
C212 C231 C232 C213 -1.5(13)
C230 C231 C232 C213 175.4(8)
C212 C231 C232 C233 -178.8(8)
C230 C231 C232 C233 -1.9(13)
C213 C232 C233 C234 1.6(12)
C231 C232 C233 C234 179.0(8)
C213 C232 C233 C242 -176.3(8)
C231 C232 C233 C242 1.1(12)
C214 C215 C234 C233 -0.6(13)
C214 C215 C234 C235 177.2(8)
C232 C233 C234 C215 -0.8(12)
C242 C233 C234 C215 177.1(8)
C232 C233 C234 C235 -178.6(8)
C242 C233 C234 C235 -0.7(12)
C217 C216 C235 C236 0.0(14)
C217 C216 C235 C234 -176.7(9)
C215 C234 C235 C216 -2.6(13)
C233 C234 C235 C216 175.2(8)
C215 C234 C235 C236 -179.2(8)
C233 C234 C235 C236 -1.4(12)
C216 C235 C236 C237 -174.2(8)
C234 C235 C236 C237 2.5(12)
C216 C235 C236 C219 3.1(12)
C234 C235 C236 C219 179.8(7)
C218 C219 C236 C235 -3.6(12)
C220 C219 C236 C235 -178.2(7)
C218 C219 C236 C237 173.7(8)
C220 C219 C236 C237 -0.9(11)
C235 C236 C237 C242 -1.3(12)
C219 C236 C237 C242 -178.5(7)
C235 C236 C237 C238 174.6(8)
C219 C236 C237 C238 -2.6(12)
C242 C237 C238 C239 -0.5(12)
C236 C237 C238 C239 -176.4(8)
C242 C237 C238 C221 178.5(7)
C236 C237 C238 C221 2.6(12)
C222 C221 C238 C239 1.0(12)
C220 C221 C238 C239 179.9(7)
C222 C221 C238 C237 -178.1(7)
C220 C221 C238 C237 0.8(12)
C237 C238 C239 C240 -1.9(12)
C221 C238 C239 C240 179.1(7)
C237 C238 C239 C224 177.4(7)
C221 C238 C239 C224 -1.7(12)
C223 C224 C239 C238 0.3(12)
C225 C224 C239 C238 -178.6(8)
C223 C224 C239 C240 179.6(8)
C225 C224 C239 C240 0.7(12)
C238 C239 C240 C241 2.2(13)
C224 C239 C240 C241 -177.0(8)
C238 C239 C240 C227 -178.5(8)
C224 C239 C240 C227 2.3(13)
C228 C227 C240 C241 -1.4(15)
C226 C227 C240 C241 178.7(9)
C228 C227 C240 C239 179.2(10)
C226 C227 C240 C239 -0.6(15)
C239 C240 C241 C230 178.1(8)
C227 C240 C241 C230 -1.2(13)
C239 C240 C241 C242 -0.2(12)
C227 C240 C241 C242 -179.5(8)
C231 C230 C241 C240 -178.0(8)
C229 C230 C241 C240 1.5(14)
C231 C230 C241 C242 0.2(13)
C229 C230 C241 C242 179.8(9)
C238 C237 C242 C241 2.5(12)
C236 C237 C242 C241 178.5(7)
C238 C237 C242 C233 -176.9(7)
C236 C237 C242 C233 -0.9(12)
C240 C241 C242 C237 -2.2(12)
C230 C241 C242 C237 179.5(8)
C240 C241 C242 C233 177.3(8)
C230 C241 C242 C233 -1.1(12)
C234 C233 C242 C237 2.0(12)
C232 C233 C242 C237 179.8(8)
C234 C233 C242 C241 -177.5(8)
C232 C233 C242 C241 0.4(12)
C206 C205 C243 C244 -108.7(10)
C204 C205 C243 C244 69.3(10)
C206 C205 C243 C246 12.4(13)
C204 C205 C243 C246 -169.6(8)
C206 C205 C243 C245 130.8(9)
C204 C205 C243 C245 -51.3(12)
C209 C208 C247 C249 113.6(19)
C207 C208 C247 C249 -67(2)
C209 C208 C247 C250 -6(3)
C207 C208 C247 C250 173.5(18)
C209 C208 C247 C248 -128.9(17)
C207 C208 C247 C248 51(2)
C212 C211 C251 C254 -7.6(15)
C210 C211 C251 C254 174.4(10)
C212 C211 C251 C253 110.3(13)
C210 C211 C251 C253 -67.6(15)
C212 C211 C251 C252 -127.7(12)
C210 C211 C251 C252 54.3(14)
C213 C214 C255 C257 -87.1(11)
C215 C214 C255 C257 86.4(11)
C213 C214 C255 C256 31.5(13)
C215 C214 C255 C256 -155.0(9)
C213 C214 C255 C258 152.1(9)
C215 C214 C255 C258 -34.3(12)
C216 C217 C259 C262 140.3(10)
C218 C217 C259 C262 -45.3(14)
C216 C217 C259 C261 -101.1(11)
C218 C217 C259 C261 73.4(13)
C216 C217 C259 C260 17.7(16)
C218 C217 C259 C260 -167.8(10)
C202 P1 C269 C270 1.3(8)
C102 P1 C269 C270 108.3(7)
Pd1 P1 C269 C270 -128.7(6)
C202 P1 C269 C274 -179.0(6)
C102 P1 C269 C274 -72.1(6)
Pd1 P1 C269 C274 51.0(6)
C274 C269 C270 C271 1.6(12)
P1 C269 C270 C271 -178.7(7)
C269 C270 C271 C272 -0.1(14)
C270 C271 C272 C273 0.1(16)
C271 C272 C273 C274 -1.8(16)
C272 C273 C274 C269 3.3(15)
C270 C269 C274 C273 -3.3(13)
P1 C269 C274 C273 177.1(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 0.000 0.139 2770 675 '3 CHCl3, 10 C6H14'
