#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:12:57 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710741.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_7710741
loop_
_publ_author_name
'Li, Yang'
'Pelzer, Katrin'
'Sechet, Damien'
'Creste, Geordie'
'Matt, Dominique'
'Braunstein, Pierre'
'Armspach, Dominique'
_publ_section_title
;
 A cavity-shaped cis-chelating P,N ligand for highly selective
 nickel-catalysed ethylene dimerisation.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01553f
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C60 H100 Cl2 N O28 P Pd, C4 H8 O'
_chemical_formula_sum            'C64 H108 Cl2 N O29 P Pd'
_chemical_formula_weight         1563.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-03-31 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.0630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9237(6)
_cell_length_b                   17.5343(7)
_cell_length_c                   15.7250(6)
_cell_measurement_reflns_used    6394
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.67
_cell_volume                     4038.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39896
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.021
_diffrn_reflns_theta_min         1.723
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       prism
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
The residual electron density was assigned to one molecule of
the butanone solvent [57/2= 29 e per asymmetric unit; one molecule of C4H8O1 would give 40 e]. 
;
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 4721 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.002(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         18579
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0437P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                13244
_reflns_number_total             18579
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01553f2.cif
_cod_data_source_block           dmda150706
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7710741
_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   0.909
_shelx_estimated_absorpt_t_max   0.962
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C 0.5086(3) 0.2734(3) 0.2181(3) 0.0254(11) Uani 1 1 d . . . . .
H1 H 0.5197 0.3049 0.1681 0.030 Uiso 1 1 calc R U . . .
C2 C 0.5973(3) 0.2680(3) 0.2846(3) 0.0261(12) Uani 1 1 d . . . . .
H2 H 0.6179 0.3207 0.3032 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5810(3) 0.2244(3) 0.3622(3) 0.0263(11) Uani 1 1 d . . . . .
H3 H 0.5691 0.1697 0.3457 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5006(3) 0.2554(3) 0.3980(3) 0.0268(10) Uani 1 1 d . . . . .
H4 H 0.5191 0.3047 0.4282 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4152(3) 0.2695(3) 0.3274(3) 0.0251(11) Uani 1 1 d . . . . .
H5 H 0.3864 0.2198 0.3061 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3427(3) 0.3232(3) 0.3547(3) 0.0266(11) Uani 1 1 d . . . . .
H6A H 0.3362 0.3673 0.3146 0.032 Uiso 1 1 calc R U . . .
H6B H 0.3698 0.3431 0.4128 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7089(4) 0.2749(3) 0.1948(4) 0.0412(15) Uani 1 1 d . . . . .
H7A H 0.6628 0.2864 0.1431 0.062 Uiso 1 1 calc R U . . .
H7B H 0.7591 0.2461 0.1779 0.062 Uiso 1 1 calc R U . . .
H7C H 0.7326 0.3226 0.2229 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6943(4) 0.1575(4) 0.4637(4) 0.061(2) Uani 1 1 d . . . . .
H8A H 0.6496 0.1335 0.4935 0.091 Uiso 1 1 calc R U . . .
H8B H 0.7518 0.1652 0.5048 0.091 Uiso 1 1 calc R U . . .
H8C H 0.7050 0.1244 0.4164 0.091 Uiso 1 1 calc R U . . .
C11 C 0.4663(3) 0.2297(3) 0.5380(3) 0.0354(14) Uani 1 1 d . . . . .
H11 H 0.5080 0.2735 0.5578 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4805(4) 0.1676(4) 0.6072(3) 0.0410(15) Uani 1 1 d . . . . .
H12 H 0.4736 0.1912 0.6635 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4095(3) 0.1037(3) 0.5860(3) 0.0307(12) Uani 1 1 d . . . . .
H13 H 0.4225 0.0738 0.5356 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3129(3) 0.1359(3) 0.5632(3) 0.0262(11) Uani 1 1 d . . . . .
H14 H 0.2960 0.1605 0.6153 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3110(3) 0.1950(3) 0.4912(3) 0.0255(11) Uani 1 1 d . . . . .
H15 H 0.3324 0.1707 0.4411 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2216(3) 0.2370(3) 0.4585(3) 0.0297(12) Uani 1 1 d . . . . .
H16A H 0.2089 0.2720 0.5043 0.036 Uiso 1 1 calc R U . . .
H16B H 0.1710 0.1997 0.4460 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6196(6) 0.1342(8) 0.6983(7) 0.136(5) Uani 1 1 d . . . . .
H17A H 0.6104 0.1811 0.7295 0.205 Uiso 1 1 calc R U . . .
H17B H 0.6844 0.1292 0.6954 0.205 Uiso 1 1 calc R U . . .
H17C H 0.6005 0.0902 0.7288 0.205 Uiso 1 1 calc R U . . .
C18 C 0.4408(5) -0.0213(4) 0.6420(4) 0.0558(18) Uani 1 1 d . . . . .
H18A H 0.3905 -0.0443 0.6007 0.084 Uiso 1 1 calc R U . . .
H18B H 0.4514 -0.0507 0.6960 0.084 Uiso 1 1 calc R U . . .
H18C H 0.4963 -0.0216 0.6173 0.084 Uiso 1 1 calc R U . . .
C21 C 0.1698(3) 0.0707(3) 0.5661(3) 0.0249(11) Uani 1 1 d . . . . .
H21 H 0.1748 0.1054 0.6173 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1501(3) -0.0102(3) 0.5942(3) 0.0243(11) Uani 1 1 d . . . . .
H22 H 0.0967 -0.0077 0.6240 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1261(3) -0.0645(3) 0.5181(3) 0.0254(11) Uani 1 1 d . . . . .
H23 H 0.1835 -0.0801 0.4988 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0603(3) -0.0310(3) 0.4413(3) 0.0218(10) Uani 1 1 d . . . . .
H24 H -0.0034 -0.0326 0.4527 0.026 Uiso 1 1 calc R U . . .
C25 C 0.0859(3) 0.0515(3) 0.4230(3) 0.0214(10) Uani 1 1 d . . . . .
H25 H 0.1456 0.0510 0.4030 0.026 Uiso 1 1 calc R U . . .
C26 C 0.0163(3) 0.0925(3) 0.3558(3) 0.0273(11) Uani 1 1 d . . . . .
H26A H 0.0354 0.1462 0.3512 0.033 Uiso 1 1 calc R U . . .
H26B H 0.0133 0.0680 0.2986 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2400(4) -0.0096(4) 0.7355(3) 0.0451(15) Uani 1 1 d . . . . .
H27A H 0.2615 0.0428 0.7316 0.068 Uiso 1 1 calc R U . . .
H27B H 0.2863 -0.0391 0.7746 0.068 Uiso 1 1 calc R U . . .
H27C H 0.1831 -0.0092 0.7580 0.068 Uiso 1 1 calc R U . . .
C28 C 0.1434(5) -0.1954(3) 0.5621(4) 0.0555(18) Uani 1 1 d . . . . .
H28A H 0.1660 -0.2088 0.5095 0.083 Uiso 1 1 calc R U . . .
H28B H 0.1098 -0.2386 0.5800 0.083 Uiso 1 1 calc R U . . .
H28C H 0.1952 -0.1829 0.6085 0.083 Uiso 1 1 calc R U . . .
C29 C -0.1373(4) 0.1183(4) 0.3076(4) 0.0509(17) Uani 1 1 d . . . . .
H29A H -0.1163 0.1665 0.2867 0.076 Uiso 1 1 calc R U . . .
H29B H -0.1950 0.1266 0.3272 0.076 Uiso 1 1 calc R U . . .
H29C H -0.1465 0.0808 0.2605 0.076 Uiso 1 1 calc R U . . .
C31 C -0.0141(3) -0.1072(3) 0.3177(3) 0.0253(11) Uani 1 1 d . . . . .
H31 H -0.0622 -0.1101 0.3540 0.030 Uiso 1 1 calc R U . . .
C32 C 0.0041(3) -0.1869(3) 0.2873(3) 0.0269(11) Uani 1 1 d . . . . .
H32 H -0.0545 -0.2079 0.2539 0.032 Uiso 1 1 calc R U . . .
C33 C 0.0733(3) -0.1843(3) 0.2270(3) 0.0243(10) Uani 1 1 d . . . . .
H33 H 0.1345 -0.1711 0.2623 0.029 Uiso 1 1 calc R U . . .
C34 C 0.0489(3) -0.1254(3) 0.1560(3) 0.0219(10) Uani 1 1 d . . . . .
H34 H -0.0014 -0.1453 0.1100 0.026 Uiso 1 1 calc R U . . .
C35 C 0.0202(3) -0.0495(3) 0.1902(3) 0.0231(10) Uani 1 1 d . . . . .
H35 H 0.0756 -0.0252 0.2258 0.028 Uiso 1 1 calc R U . . .
C36 C -0.0212(4) 0.0060(3) 0.1210(3) 0.0291(11) Uani 1 1 d . . . . .
H36A H -0.0420 0.0519 0.1483 0.035 Uiso 1 1 calc R U . . .
H36B H 0.0255 0.0220 0.0877 0.035 Uiso 1 1 calc R U . . .
C37 C -0.0273(4) -0.2593(4) 0.4054(4) 0.0496(16) Uani 1 1 d . . . . .
H37A H -0.0355 -0.2171 0.4440 0.074 Uiso 1 1 calc R U . . .
H37B H -0.0060 -0.3045 0.4400 0.074 Uiso 1 1 calc R U . . .
H37C H -0.0856 -0.2706 0.3670 0.074 Uiso 1 1 calc R U . . .
C38 C 0.1552(5) -0.3012(4) 0.2281(4) 0.0541(18) Uani 1 1 d . . . . .
H38A H 0.2120 -0.2759 0.2214 0.081 Uiso 1 1 calc R U . . .
H38B H 0.1519 -0.3516 0.2007 0.081 Uiso 1 1 calc R U . . .
H38C H 0.1540 -0.3069 0.2898 0.081 Uiso 1 1 calc R U . . .
C39 C -0.1419(5) 0.0290(4) 0.0069(4) 0.0552(19) Uani 1 1 d . . . . .
H39A H -0.1590 0.0720 0.0403 0.083 Uiso 1 1 calc R U . . .
H39B H -0.1969 0.0066 -0.0282 0.083 Uiso 1 1 calc R U . . .
H39C H -0.1015 0.0471 -0.0312 0.083 Uiso 1 1 calc R U . . .
C41 C 0.1227(3) -0.1258(3) 0.0306(3) 0.0271(11) Uani 1 1 d . . . . .
H41 H 0.0733 -0.1638 0.0102 0.033 Uiso 1 1 calc R U . . .
C42 C 0.2138(4) -0.1573(3) 0.0152(3) 0.0327(12) Uani 1 1 d . . . . .
H42 H 0.2061 -0.1720 -0.0473 0.039 Uiso 1 1 calc R U . . .
C43 C 0.2893(3) -0.0990(3) 0.0343(3) 0.0280(11) Uani 1 1 d . . . . .
H43 H 0.3064 -0.0915 0.0984 0.034 Uiso 1 1 calc R U . . .
C44 C 0.2620(3) -0.0226(3) -0.0088(3) 0.0260(11) Uani 1 1 d . . . . .
H44 H 0.2589 -0.0276 -0.0726 0.031 Uiso 1 1 calc R U . . .
C45 C 0.1684(3) 0.0030(3) 0.0078(3) 0.0272(11) Uani 1 1 d . . . . .
H45 H 0.1738 0.0124 0.0713 0.033 Uiso 1 1 calc R U . . .
C46 C 0.1316(4) 0.0742(3) -0.0399(3) 0.0319(12) Uani 1 1 d . . . . .
H46A H 0.0687 0.0840 -0.0309 0.038 Uiso 1 1 calc R U . . .
H46B H 0.1701 0.1184 -0.0172 0.038 Uiso 1 1 calc R U . . .
C47 C 0.2088(5) -0.2897(3) 0.0267(4) 0.0549(10) Uani 1 1 d . . . . .
H47A H 0.1420 -0.2889 0.0168 0.082 Uiso 1 1 calc R U . . .
H47B H 0.2317 -0.3329 0.0640 0.082 Uiso 1 1 calc R U . . .
H47C H 0.2287 -0.2948 -0.0289 0.082 Uiso 1 1 calc R U . . .
C48 C 0.4448(4) -0.1410(4) 0.0666(4) 0.0604(19) Uani 1 1 d . . . . .
H48A H 0.4639 -0.0937 0.0983 0.091 Uiso 1 1 calc R U . . .
H48B H 0.4944 -0.1594 0.0392 0.091 Uiso 1 1 calc R U . . .
H48C H 0.4306 -0.1797 0.1070 0.091 Uiso 1 1 calc R U . . .
C49 C 0.1073(5) 0.1339(4) -0.1753(4) 0.062(2) Uani 1 1 d . . . . .
H49A H 0.0447 0.1481 -0.1712 0.094 Uiso 1 1 calc R U . . .
H49B H 0.1112 0.1270 -0.2363 0.094 Uiso 1 1 calc R U . . .
H49C H 0.1493 0.1744 -0.1500 0.094 Uiso 1 1 calc R U . . .
C51 C 0.3592(4) 0.0837(3) -0.0305(3) 0.0296(12) Uani 1 1 d . . . . .
H51 H 0.3352 0.0678 -0.0917 0.036 Uiso 1 1 calc R U . . .
C52 C 0.4620(3) 0.0883(3) -0.0160(3) 0.0299(12) Uani 1 1 d . . . . .
H52 H 0.4794 0.1256 -0.0582 0.036 Uiso 1 1 calc R U . . .
C53 C 0.5011(3) 0.1157(3) 0.0756(3) 0.0269(11) Uani 1 1 d . . . . .
H53 H 0.4920 0.0752 0.1179 0.032 Uiso 1 1 calc R U . . .
C54 C 0.4554(3) 0.1885(3) 0.0969(3) 0.0244(10) Uani 1 1 d . . . . .
H54 H 0.4778 0.2321 0.0657 0.029 Uiso 1 1 calc R U . . .
C55 C 0.3508(3) 0.1841(3) 0.0711(3) 0.0272(11) Uani 1 1 d . . . . .
H55 H 0.3273 0.1473 0.1103 0.033 Uiso 1 1 calc R U . . .
C56 C 0.3044(3) 0.2587(4) 0.0741(3) 0.0374(13) Uani 1 1 d . . . . .
H56A H 0.2386 0.2533 0.0492 0.045 Uiso 1 1 calc R U . . .
H56B H 0.3104 0.2755 0.1351 0.045 Uiso 1 1 calc R U . . .
C57 C 0.4941(5) -0.0087(5) -0.1111(4) 0.073(2) Uani 1 1 d . . . . .
H57A H 0.4327 -0.0301 -0.1294 0.110 Uiso 1 1 calc R U . . .
H57B H 0.5397 -0.0482 -0.1147 0.110 Uiso 1 1 calc R U . . .
H57C H 0.5024 0.0339 -0.1491 0.110 Uiso 1 1 calc R U . . .
C58 C 0.6527(4) 0.0776(4) 0.1375(4) 0.0526(17) Uani 1 1 d . . . . .
H58A H 0.6435 0.0833 0.1972 0.079 Uiso 1 1 calc R U . . .
H58B H 0.7168 0.0879 0.1353 0.079 Uiso 1 1 calc R U . . .
H58C H 0.6371 0.0255 0.1175 0.079 Uiso 1 1 calc R U . . .
C59 C 0.2974(6) 0.3802(5) 0.0121(7) 0.103(4) Uani 1 1 d . . . . .
H59A H 0.2371 0.3704 -0.0237 0.155 Uiso 1 1 calc R U . . .
H59B H 0.3311 0.4158 -0.0181 0.155 Uiso 1 1 calc R U . . .
H59C H 0.2900 0.4024 0.0675 0.155 Uiso 1 1 calc R U . . .
C60 C 0.1734(4) 0.3828(3) 0.3734(3) 0.0305(12) Uani 1 1 d . . . . .
C61 C 0.1979(4) 0.4289(3) 0.4454(4) 0.0416(14) Uani 1 1 d . . . . .
H61 H 0.2426 0.4118 0.4930 0.050 Uiso 1 1 calc R U . . .
C62 C 0.1579(5) 0.5002(4) 0.4491(5) 0.0547(19) Uani 1 1 d . . . . .
H62 H 0.1732 0.5307 0.4997 0.066 Uiso 1 1 calc R U . . .
C63 C 0.0959(5) 0.5261(4) 0.3789(5) 0.0547(18) Uani 1 1 d . . . . .
H63 H 0.0703 0.5756 0.3804 0.066 Uiso 1 1 calc R U . . .
C64 C 0.0705(4) 0.4815(3) 0.3070(5) 0.0482(16) Uani 1 1 d . . . . .
H64 H 0.0279 0.5003 0.2588 0.058 Uiso 1 1 calc R U . . .
C65 C 0.1073(3) 0.4080(3) 0.3040(4) 0.0322(12) Uani 1 1 d . . . . .
C66 C -0.0236(4) 0.3439(4) 0.2206(4) 0.0463(15) Uani 1 1 d . . . . .
H66A H -0.0358 0.3231 0.2751 0.069 Uiso 1 1 calc R U . . .
H66B H -0.0442 0.3075 0.1736 0.069 Uiso 1 1 calc R U . . .
H66C H -0.0564 0.3922 0.2076 0.069 Uiso 1 1 calc R U . . .
C67 C 0.0938(4) 0.3941(4) 0.1481(4) 0.0464(15) Uani 1 1 d . . . . .
H67A H 0.0583 0.4412 0.1374 0.070 Uiso 1 1 calc R U . . .
H67B H 0.0757 0.3592 0.0992 0.070 Uiso 1 1 calc R U . . .
H67C H 0.1590 0.4059 0.1547 0.070 Uiso 1 1 calc R U . . .
C68 C 0.6343(8) 0.7389(6) 0.1976(5) 0.115(4) Uani 1 1 d . . . . .
H68A H 0.6436 0.7462 0.1381 0.173 Uiso 1 1 calc R U . . .
H68B H 0.5701 0.7483 0.2000 0.173 Uiso 1 1 calc R U . . .
H68C H 0.6506 0.6866 0.2161 0.173 Uiso 1 1 calc R U . . .
C69 C 0.6925(8) 0.7928(7) 0.2556(6) 0.096(3) Uani 1 1 d . . . . .
C70 C 0.6599(8) 0.8717(7) 0.2517(7) 0.123(4) Uani 1 1 d D . . . .
H70A H 0.6013 0.8730 0.2724 0.147 Uiso 1 1 calc R U . . .
H70B H 0.6474 0.8882 0.1904 0.147 Uiso 1 1 calc R U . . .
C71 C 0.7235(7) 0.9285(7) 0.3033(6) 0.126(4) Uani 1 1 d D . . . .
H71A H 0.7571 0.9041 0.3559 0.189 Uiso 1 1 calc R U . . .
H71B H 0.6882 0.9715 0.3192 0.189 Uiso 1 1 calc R U . . .
H71C H 0.7668 0.9470 0.2683 0.189 Uiso 1 1 calc R U . . .
N1 N 0.0764(3) 0.3574(2) 0.2289(3) 0.0301(10) Uani 1 1 d . . . . .
O1 O 0.4819(2) 0.20050(19) 0.1883(2) 0.0239(7) Uani 1 1 d . . . . .
O2 O 0.6686(2) 0.23048(18) 0.2537(2) 0.0309(9) Uani 1 1 d . . . . .
O3 O 0.6602(2) 0.2288(2) 0.4295(2) 0.0387(10) Uani 1 1 d . . . . .
O4 O 0.4859(2) 0.2002(2) 0.4616(2) 0.0277(8) Uani 1 1 d . . . . .
O5 O 0.4421(2) 0.31067(18) 0.2569(2) 0.0253(7) Uani 1 1 d . . . . .
O12 O 0.5694(3) 0.1373(3) 0.6172(3) 0.0604(13) Uani 1 1 d . . . . .
O13 O 0.4180(3) 0.0549(2) 0.6594(2) 0.0399(10) Uani 1 1 d . . . . .
O14 O 0.2539(2) 0.07209(19) 0.5362(2) 0.0246(7) Uani 1 1 d . . . . .
O15 O 0.3738(2) 0.2546(2) 0.52684(19) 0.0309(7) Uani 1 1 d . . . . .
O22 O 0.2240(2) -0.0433(2) 0.6522(2) 0.0332(8) Uani 1 1 d . . . . .
O23 O 0.0838(2) -0.1303(2) 0.5451(2) 0.0337(8) Uani 1 1 d . . . . .
O24 O 0.0666(2) -0.07819(19) 0.3684(2) 0.0231(7) Uani 1 1 d . . . . .
O25 O 0.0963(2) 0.09554(19) 0.5013(2) 0.0254(7) Uani 1 1 d . . . . .
O26 O -0.0703(2) 0.0906(2) 0.3780(2) 0.0384(9) Uani 1 1 d . . . . .
O32 O 0.0383(2) -0.2385(2) 0.3550(2) 0.0360(9) Uani 1 1 d . . . . .
O33 O 0.0796(2) -0.2565(2) 0.1879(2) 0.0336(8) Uani 1 1 d . . . . .
O34 O 0.1295(2) -0.11336(19) 0.1204(2) 0.0241(7) Uani 1 1 d . . . . .
O35 O -0.0460(2) -0.06063(19) 0.2449(2) 0.0241(7) Uani 1 1 d . . . . .
O36 O -0.0957(3) -0.0270(2) 0.0645(2) 0.0439(10) Uani 1 1 d . . . . .
O42 O 0.2426(3) -0.2227(2) 0.0662(3) 0.0549(10) Uani 1 1 d . . . . .
O43 O 0.3671(3) -0.1269(2) 0.0028(2) 0.0385(9) Uani 1 1 d . . . . .
O44 O 0.3328(2) 0.02980(19) 0.0257(2) 0.0270(8) Uani 1 1 d . . . . .
O45 O 0.1029(2) -0.0566(2) -0.0173(2) 0.0289(8) Uani 1 1 d . . . . .
O46 O 0.1311(3) 0.0649(2) -0.1296(2) 0.0473(11) Uani 1 1 d . . . . .
O52 O 0.5046(3) 0.0170(2) -0.0263(2) 0.0406(10) Uani 1 1 d . . . . .
O53 O 0.5962(2) 0.1299(2) 0.0835(2) 0.0364(9) Uani 1 1 d . . . . .
O54 O 0.3254(2) 0.1579(2) -0.0171(2) 0.0299(8) Uani 1 1 d . . . . .
O55 O 0.3439(3) 0.3142(2) 0.0265(3) 0.0514(12) Uani 1 1 d . . . . .
O56 O 0.7601(4) 0.7755(5) 0.3084(5) 0.134(3) Uani 1 1 d . . . . .
P1 P 0.22644(9) 0.29198(7) 0.36012(9) 0.0252(3) Uani 1 1 d . . . . .
Cl1 Cl 0.22092(10) 0.13644(8) 0.26116(9) 0.0387(3) Uani 1 1 d . . . . .
Cl2 Cl 0.05264(11) 0.20702(10) 0.10713(10) 0.0525(4) Uani 1 1 d . . . . .
Pd1 Pd 0.14341(2) 0.24994(2) 0.23869(2) 0.02847(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O5 112.8(4) . . ?
O1 C1 C2 109.1(4) . . ?
O5 C1 C2 108.7(4) . . ?
O1 C1 H1 108.7 . . ?
O5 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
O2 C2 C3 107.1(4) . . ?
O2 C2 C1 114.0(4) . . ?
C3 C2 C1 109.5(4) . . ?
O2 C2 H2 108.7 . . ?
C3 C2 H2 108.7 . . ?
C1 C2 H2 108.7 . . ?
O3 C3 C2 109.5(4) . . ?
O3 C3 C4 107.8(4) . . ?
C2 C3 C4 112.5(4) . . ?
O3 C3 H3 109.0 . . ?
C2 C3 H3 109.0 . . ?
C4 C3 H3 109.0 . . ?
O4 C4 C3 104.7(4) . . ?
O4 C4 C5 113.2(4) . . ?
C3 C4 C5 113.1(4) . . ?
O4 C4 H4 108.5 . . ?
C3 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
O5 C5 C4 108.7(3) . . ?
O5 C5 C6 102.7(3) . . ?
C4 C5 C6 114.9(4) . . ?
O5 C5 H5 110.1 . . ?
C4 C5 H5 110.1 . . ?
C6 C5 H5 110.1 . . ?
C5 C6 P1 123.0(3) . . ?
C5 C6 H6A 106.6 . . ?
P1 C6 H6A 106.6 . . ?
C5 C6 H6B 106.6 . . ?
P1 C6 H6B 106.6 . . ?
H6A C6 H6B 106.5 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C11 O15 111.6(4) . . ?
O4 C11 C12 109.1(5) . . ?
O15 C11 C12 107.8(4) . . ?
O4 C11 H11 109.4 . . ?
O15 C11 H11 109.4 . . ?
C12 C11 H11 109.4 . . ?
O12 C12 C11 110.3(4) . . ?
O12 C12 C13 110.2(5) . . ?
C11 C12 C13 111.7(4) . . ?
O12 C12 H12 108.2 . . ?
C11 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
O13 C13 C14 110.2(4) . . ?
O13 C13 C12 108.2(4) . . ?
C14 C13 C12 111.3(5) . . ?
O13 C13 H13 109.0 . . ?
C14 C13 H13 109.0 . . ?
C12 C13 H13 109.0 . . ?
O14 C14 C13 106.2(4) . . ?
O14 C14 C15 112.7(4) . . ?
C13 C14 C15 107.8(4) . . ?
O14 C14 H14 110.0 . . ?
C13 C14 H14 110.0 . . ?
C15 C14 H14 110.0 . . ?
O15 C15 C16 104.0(4) . . ?
O15 C15 C14 106.5(4) . . ?
C16 C15 C14 117.8(4) . . ?
O15 C15 H15 109.4 . . ?
C16 C15 H15 109.4 . . ?
C14 C15 H15 109.4 . . ?
C15 C16 P1 111.3(3) . . ?
C15 C16 H16A 109.4 . . ?
P1 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
P1 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
O12 C17 H17A 109.5 . . ?
O12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O13 C18 H18A 109.5 . . ?
O13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O25 C21 O14 111.5(4) . . ?
O25 C21 C22 109.1(4) . . ?
O14 C21 C22 110.0(4) . . ?
O25 C21 H21 108.7 . . ?
O14 C21 H21 108.7 . . ?
C22 C21 H21 108.7 . . ?
O22 C22 C23 106.7(4) . . ?
O22 C22 C21 113.4(4) . . ?
C23 C22 C21 112.5(4) . . ?
O22 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C21 C22 H22 108.0 . . ?
O23 C23 C22 109.0(4) . . ?
O23 C23 C24 107.2(4) . . ?
C22 C23 C24 113.7(4) . . ?
O23 C23 H23 108.9 . . ?
C22 C23 H23 108.9 . . ?
C24 C23 H23 108.9 . . ?
O24 C24 C23 106.3(4) . . ?
O24 C24 C25 109.7(3) . . ?
C23 C24 C25 111.5(4) . . ?
O24 C24 H24 109.8 . . ?
C23 C24 H24 109.8 . . ?
C25 C24 H24 109.8 . . ?
O25 C25 C26 106.9(4) . . ?
O25 C25 C24 109.6(3) . . ?
C26 C25 C24 114.5(4) . . ?
O25 C25 H25 108.6 . . ?
C26 C25 H25 108.6 . . ?
C24 C25 H25 108.6 . . ?
O26 C26 C25 110.9(4) . . ?
O26 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
O26 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
O22 C27 H27A 109.5 . . ?
O22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O23 C28 H28A 109.5 . . ?
O23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O26 C29 H29A 109.5 . . ?
O26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O24 C31 O35 111.6(4) . . ?
O24 C31 C32 109.1(4) . . ?
O35 C31 C32 109.3(4) . . ?
O24 C31 H31 108.9 . . ?
O35 C31 H31 108.9 . . ?
C32 C31 H31 108.9 . . ?
O32 C32 C31 114.3(4) . . ?
O32 C32 C33 107.2(4) . . ?
C31 C32 C33 110.5(4) . . ?
O32 C32 H32 108.2 . . ?
C31 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
O33 C33 C34 108.4(4) . . ?
O33 C33 C32 110.5(4) . . ?
C34 C33 C32 112.4(4) . . ?
O33 C33 H33 108.5 . . ?
C34 C33 H33 108.5 . . ?
C32 C33 H33 108.5 . . ?
O34 C34 C33 106.6(4) . . ?
O34 C34 C35 108.7(4) . . ?
C33 C34 C35 112.3(4) . . ?
O34 C34 H34 109.7 . . ?
C33 C34 H34 109.7 . . ?
C35 C34 H34 109.7 . . ?
O35 C35 C36 106.6(4) . . ?
O35 C35 C34 111.2(4) . . ?
C36 C35 C34 114.5(4) . . ?
O35 C35 H35 108.1 . . ?
C36 C35 H35 108.1 . . ?
C34 C35 H35 108.1 . . ?
O36 C36 C35 110.9(4) . . ?
O36 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
O36 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
O32 C37 H37A 109.5 . . ?
O32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O33 C38 H38A 109.5 . . ?
O33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O36 C39 H39A 109.5 . . ?
O36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O34 C41 O45 111.4(4) . . ?
O34 C41 C42 108.6(4) . . ?
O45 C41 C42 108.9(4) . . ?
O34 C41 H41 109.3 . . ?
O45 C41 H41 109.3 . . ?
C42 C41 H41 109.3 . . ?
O42 C42 C43 107.5(4) . . ?
O42 C42 C41 112.6(4) . . ?
C43 C42 C41 112.1(4) . . ?
O42 C42 H42 108.1 . . ?
C43 C42 H42 108.1 . . ?
C41 C42 H42 108.1 . . ?
O43 C43 C42 108.9(4) . . ?
O43 C43 C44 108.2(4) . . ?
C42 C43 C44 112.4(4) . . ?
O43 C43 H43 109.1 . . ?
C42 C43 H43 109.1 . . ?
C44 C43 H43 109.1 . . ?
O44 C44 C43 106.4(4) . . ?
O44 C44 C45 112.2(4) . . ?
C43 C44 C45 110.9(4) . . ?
O44 C44 H44 109.1 . . ?
C43 C44 H44 109.1 . . ?
C45 C44 H44 109.1 . . ?
O45 C45 C46 107.6(4) . . ?
O45 C45 C44 109.5(4) . . ?
C46 C45 C44 114.6(4) . . ?
O45 C45 H45 108.3 . . ?
C46 C45 H45 108.3 . . ?
C44 C45 H45 108.3 . . ?
O46 C46 C45 109.4(4) . . ?
O46 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
O46 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
O42 C47 H47A 109.5 . . ?
O42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O43 C48 H48A 109.5 . . ?
O43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O46 C49 H49A 109.5 . . ?
O46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O44 C51 O54 111.8(4) . . ?
O44 C51 C52 109.9(4) . . ?
O54 C51 C52 107.9(4) . . ?
O44 C51 H51 109.1 . . ?
O54 C51 H51 109.1 . . ?
C52 C51 H51 109.1 . . ?
O52 C52 C51 113.5(4) . . ?
O52 C52 C53 106.6(4) . . ?
C51 C52 C53 110.7(4) . . ?
O52 C52 H52 108.7 . . ?
C51 C52 H52 108.7 . . ?
C53 C52 H52 108.7 . . ?
O53 C53 C54 108.6(4) . . ?
O53 C53 C52 109.4(4) . . ?
C54 C53 C52 111.5(4) . . ?
O53 C53 H53 109.1 . . ?
C54 C53 H53 109.1 . . ?
C52 C53 H53 109.1 . . ?
O1 C54 C53 107.2(4) . . ?
O1 C54 C55 110.1(4) . . ?
C53 C54 C55 112.2(4) . . ?
O1 C54 H54 109.1 . . ?
C53 C54 H54 109.1 . . ?
C55 C54 H54 109.1 . . ?
O54 C55 C56 105.8(4) . . ?
O54 C55 C54 109.6(4) . . ?
C56 C55 C54 113.8(4) . . ?
O54 C55 H55 109.1 . . ?
C56 C55 H55 109.1 . . ?
C54 C55 H55 109.1 . . ?
O55 C56 C55 110.1(4) . . ?
O55 C56 H56A 109.6 . . ?
C55 C56 H56A 109.6 . . ?
O55 C56 H56B 109.6 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 108.2 . . ?
O52 C57 H57A 109.5 . . ?
O52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O53 C58 H58A 109.5 . . ?
O53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O55 C59 H59A 109.5 . . ?
O55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 119.5(5) . . ?
C61 C60 P1 123.9(5) . . ?
C65 C60 P1 116.6(4) . . ?
C60 C61 C62 120.7(6) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C63 C62 C61 119.5(6) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C64 C63 C62 120.8(6) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 120.3(6) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C60 C65 C64 119.1(5) . . ?
C60 C65 N1 120.1(4) . . ?
C64 C65 N1 120.8(5) . . ?
N1 C66 H66A 109.5 . . ?
N1 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N1 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 C67 H67A 109.5 . . ?
N1 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N1 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O56 C69 C70 119.3(11) . . ?
O56 C69 C68 125.2(10) . . ?
C70 C69 C68 115.3(9) . . ?
C69 C70 C71 115.7(11) . . ?
C69 C70 H70A 108.3 . . ?
C71 C70 H70A 108.3 . . ?
C69 C70 H70B 108.3 . . ?
C71 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C65 N1 C67 110.1(4) . . ?
C65 N1 C66 108.6(4) . . ?
C67 N1 C66 109.3(4) . . ?
C65 N1 Pd1 113.8(3) . . ?
C67 N1 Pd1 106.7(3) . . ?
C66 N1 Pd1 108.3(3) . . ?
C1 O1 C54 118.6(4) . . ?
C2 O2 C7 114.1(4) . . ?
C8 O3 C3 114.7(4) . . ?
C11 O4 C4 115.9(4) . . ?
C1 O5 C5 114.9(3) . . ?
C17 O12 C12 117.4(7) . . ?
C18 O13 C13 113.5(4) . . ?
C21 O14 C14 116.4(4) . . ?
C11 O15 C15 111.5(4) . . ?
C22 O22 C27 113.4(4) . . ?
C23 O23 C28 113.9(4) . . ?
C31 O24 C24 118.9(3) . . ?
C21 O25 C25 113.2(3) . . ?
C26 O26 C29 109.9(4) . . ?
C32 O32 C37 113.4(4) . . ?
C33 O33 C38 114.4(4) . . ?
C41 O34 C34 117.5(3) . . ?
C31 O35 C35 113.5(3) . . ?
C36 O36 C39 110.2(5) . . ?
C47 O42 C42 112.9(5) . . ?
C48 O43 C43 115.3(4) . . ?
C51 O44 C44 118.1(4) . . ?
C41 O45 C45 114.4(4) . . ?
C49 O46 C46 111.0(5) . . ?
C57 O52 C52 115.0(5) . . ?
C58 O53 C53 114.2(4) . . ?
C51 O54 C55 113.5(4) . . ?
C59 O55 C56 115.1(5) . . ?
C60 P1 C16 106.0(2) . . ?
C60 P1 C6 100.4(2) . . ?
C16 P1 C6 112.7(2) . . ?
C60 P1 Pd1 102.12(19) . . ?
C16 P1 Pd1 116.74(17) . . ?
C6 P1 Pd1 116.12(17) . . ?
N1 Pd1 P1 86.83(12) . . ?
N1 Pd1 Cl1 175.19(13) . . ?
P1 Pd1 Cl1 88.49(5) . . ?
N1 Pd1 Cl2 92.05(12) . . ?
P1 Pd1 Cl2 178.87(6) . . ?
Cl1 Pd1 Cl2 92.63(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.394(6) . ?
C1 O5 1.420(5) . ?
C1 C2 1.524(7) . ?
C1 H1 1.0000 . ?
C2 O2 1.414(5) . ?
C2 C3 1.500(6) . ?
C2 H2 1.0000 . ?
C3 O3 1.430(5) . ?
C3 C4 1.520(6) . ?
C3 H3 1.0000 . ?
C4 O4 1.438(6) . ?
C4 C5 1.541(6) . ?
C4 H4 1.0000 . ?
C5 O5 1.443(5) . ?
C5 C6 1.556(6) . ?
C5 H5 1.0000 . ?
C6 P1 1.837(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O2 1.428(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O3 1.417(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 O4 1.389(6) . ?
C11 O15 1.426(6) . ?
C11 C12 1.526(7) . ?
C11 H11 1.0000 . ?
C12 O12 1.410(7) . ?
C12 C13 1.533(8) . ?
C12 H12 1.0000 . ?
C13 O13 1.423(6) . ?
C13 C14 1.527(7) . ?
C13 H13 1.0000 . ?
C14 O14 1.437(6) . ?
C14 C15 1.531(7) . ?
C14 H14 1.0000 . ?
C15 O15 1.444(6) . ?
C15 C16 1.525(7) . ?
C15 H15 1.0000 . ?
C16 P1 1.836(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O12 1.351(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O13 1.417(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 O25 1.415(5) . ?
C21 O14 1.423(5) . ?
C21 C22 1.531(7) . ?
C21 H21 1.0000 . ?
C22 O22 1.414(6) . ?
C22 C23 1.518(7) . ?
C22 H22 1.0000 . ?
C23 O23 1.419(6) . ?
C23 C24 1.521(6) . ?
C23 H23 1.0000 . ?
C24 O24 1.431(5) . ?
C24 C25 1.538(7) . ?
C24 H24 1.0000 . ?
C25 O25 1.436(5) . ?
C25 C26 1.513(6) . ?
C25 H25 1.0000 . ?
C26 O26 1.402(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O22 1.415(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O23 1.439(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O26 1.427(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 O24 1.406(6) . ?
C31 O35 1.412(6) . ?
C31 C32 1.517(7) . ?
C31 H31 1.0000 . ?
C32 O32 1.416(6) . ?
C32 C33 1.531(6) . ?
C32 H32 1.0000 . ?
C33 O33 1.419(6) . ?
C33 C34 1.513(6) . ?
C33 H33 1.0000 . ?
C34 O34 1.437(5) . ?
C34 C35 1.526(6) . ?
C34 H34 1.0000 . ?
C35 O35 1.443(5) . ?
C35 C36 1.502(7) . ?
C35 H35 1.0000 . ?
C36 O36 1.407(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O32 1.420(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O33 1.419(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O36 1.421(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 O34 1.414(5) . ?
C41 O45 1.428(6) . ?
C41 C42 1.529(7) . ?
C41 H41 1.0000 . ?
C42 O42 1.420(7) . ?
C42 C43 1.508(7) . ?
C42 H42 1.0000 . ?
C43 O43 1.432(6) . ?
C43 C44 1.521(7) . ?
C43 H43 1.0000 . ?
C44 O44 1.427(6) . ?
C44 C45 1.536(7) . ?
C44 H44 1.0000 . ?
C45 O45 1.435(6) . ?
C45 C46 1.503(7) . ?
C45 H45 1.0000 . ?
C46 O46 1.419(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O42 1.378(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O43 1.403(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O46 1.418(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 O44 1.402(6) . ?
C51 O54 1.425(6) . ?
C51 C52 1.510(7) . ?
C51 H51 1.0000 . ?
C52 O52 1.426(6) . ?
C52 C53 1.526(7) . ?
C52 H52 1.0000 . ?
C53 O53 1.422(6) . ?
C53 C54 1.514(7) . ?
C53 H53 1.0000 . ?
C54 O1 1.431(5) . ?
C54 C55 1.537(7) . ?
C54 H54 1.0000 . ?
C55 O54 1.441(6) . ?
C55 C56 1.485(8) . ?
C55 H55 1.0000 . ?
C56 O55 1.423(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O52 1.388(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O53 1.413(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O55 1.345(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.383(8) . ?
C60 C65 1.395(8) . ?
C60 P1 1.808(5) . ?
C61 C62 1.391(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.374(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.367(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.405(7) . ?
C64 H64 0.9500 . ?
C65 N1 1.479(7) . ?
C66 N1 1.491(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N1 1.490(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.474(14) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 O56 1.215(10) . ?
C69 C70 1.465(14) . ?
C70 C71 1.501(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
N1 Pd1 2.125(4) . ?
P1 Pd1 2.1947(14) . ?
Cl1 Pd1 2.2949(14) . ?
Cl2 Pd1 2.3676(15) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 55.5(5) . . . . ?
O5 C1 C2 O2 178.9(3) . . . . ?
O1 C1 C2 C3 -64.4(5) . . . . ?
O5 C1 C2 C3 59.0(5) . . . . ?
O2 C2 C3 O3 64.4(5) . . . . ?
C1 C2 C3 O3 -171.5(4) . . . . ?
O2 C2 C3 C4 -175.7(4) . . . . ?
C1 C2 C3 C4 -51.6(5) . . . . ?
O3 C3 C4 O4 -68.2(5) . . . . ?
C2 C3 C4 O4 170.9(4) . . . . ?
O3 C3 C4 C5 168.0(4) . . . . ?
C2 C3 C4 C5 47.2(6) . . . . ?
O4 C4 C5 O5 -166.5(4) . . . . ?
C3 C4 C5 O5 -47.6(6) . . . . ?
O4 C4 C5 C6 79.2(5) . . . . ?
C3 C4 C5 C6 -162.0(4) . . . . ?
O5 C5 C6 P1 125.1(4) . . . . ?
C4 C5 C6 P1 -117.1(4) . . . . ?
O4 C11 C12 O12 55.0(6) . . . . ?
O15 C11 C12 O12 176.3(4) . . . . ?
O4 C11 C12 C13 -67.9(6) . . . . ?
O15 C11 C12 C13 53.4(6) . . . . ?
O12 C12 C13 O13 66.2(5) . . . . ?
C11 C12 C13 O13 -170.8(4) . . . . ?
O12 C12 C13 C14 -172.5(4) . . . . ?
C11 C12 C13 C14 -49.6(6) . . . . ?
O13 C13 C14 O14 -65.6(5) . . . . ?
C12 C13 C14 O14 174.3(4) . . . . ?
O13 C13 C14 C15 173.4(4) . . . . ?
C12 C13 C14 C15 53.3(5) . . . . ?
O14 C14 C15 O15 -179.2(3) . . . . ?
C13 C14 C15 O15 -62.3(5) . . . . ?
O14 C14 C15 C16 64.7(6) . . . . ?
C13 C14 C15 C16 -178.5(4) . . . . ?
O15 C15 C16 P1 72.7(4) . . . . ?
C14 C15 C16 P1 -169.7(3) . . . . ?
O25 C21 C22 O22 173.6(3) . . . . ?
O14 C21 C22 O22 51.0(5) . . . . ?
O25 C21 C22 C23 52.3(5) . . . . ?
O14 C21 C22 C23 -70.3(5) . . . . ?
O22 C22 C23 O23 71.7(5) . . . . ?
C21 C22 C23 O23 -163.3(4) . . . . ?
O22 C22 C23 C24 -168.8(4) . . . . ?
C21 C22 C23 C24 -43.7(5) . . . . ?
O23 C23 C24 O24 -76.6(4) . . . . ?
C22 C23 C24 O24 162.8(4) . . . . ?
O23 C23 C24 C25 163.9(4) . . . . ?
C22 C23 C24 C25 43.3(5) . . . . ?
O24 C24 C25 O25 -169.2(3) . . . . ?
C23 C24 C25 O25 -51.7(5) . . . . ?
O24 C24 C25 C26 70.7(5) . . . . ?
C23 C24 C25 C26 -171.8(4) . . . . ?
O25 C25 C26 O26 -66.9(5) . . . . ?
C24 C25 C26 O26 54.7(5) . . . . ?
O24 C31 C32 O32 56.5(5) . . . . ?
O35 C31 C32 O32 178.8(3) . . . . ?
O24 C31 C32 C33 -64.5(5) . . . . ?
O35 C31 C32 C33 57.7(5) . . . . ?
O32 C32 C33 O33 64.0(5) . . . . ?
C31 C32 C33 O33 -170.8(4) . . . . ?
O32 C32 C33 C34 -174.8(4) . . . . ?
C31 C32 C33 C34 -49.6(5) . . . . ?
O33 C33 C34 O34 -73.5(4) . . . . ?
C32 C33 C34 O34 164.1(4) . . . . ?
O33 C33 C34 C35 167.5(4) . . . . ?
C32 C33 C34 C35 45.1(5) . . . . ?
O34 C34 C35 O35 -166.0(3) . . . . ?
C33 C34 C35 O35 -48.3(5) . . . . ?
O34 C34 C35 C36 73.1(5) . . . . ?
C33 C34 C35 C36 -169.2(4) . . . . ?
O35 C35 C36 O36 -68.5(5) . . . . ?
C34 C35 C36 O36 55.0(5) . . . . ?
O34 C41 C42 O42 53.6(5) . . . . ?
O45 C41 C42 O42 175.0(4) . . . . ?
O34 C41 C42 C43 -67.8(5) . . . . ?
O45 C41 C42 C43 53.6(5) . . . . ?
O42 C42 C43 O43 66.8(5) . . . . ?
C41 C42 C43 O43 -168.9(4) . . . . ?
O42 C42 C43 C44 -173.3(4) . . . . ?
C41 C42 C43 C44 -49.0(5) . . . . ?
O43 C43 C44 O44 -68.9(4) . . . . ?
C42 C43 C44 O44 170.7(4) . . . . ?
O43 C43 C44 C45 168.7(4) . . . . ?
C42 C43 C44 C45 48.4(5) . . . . ?
O44 C44 C45 O45 -172.0(4) . . . . ?
C43 C44 C45 O45 -53.1(5) . . . . ?
O44 C44 C45 C46 67.0(5) . . . . ?
C43 C44 C45 C46 -174.1(4) . . . . ?
O45 C45 C46 O46 -68.4(5) . . . . ?
C44 C45 C46 O46 53.6(6) . . . . ?
O44 C51 C52 O52 56.9(5) . . . . ?
O54 C51 C52 O52 179.1(4) . . . . ?
O44 C51 C52 C53 -62.8(5) . . . . ?
O54 C51 C52 C53 59.3(5) . . . . ?
O52 C52 C53 O53 64.4(5) . . . . ?
C51 C52 C53 O53 -171.8(4) . . . . ?
O52 C52 C53 C54 -175.5(4) . . . . ?
C51 C52 C53 C54 -51.7(5) . . . . ?
O53 C53 C54 O1 -71.6(5) . . . . ?
C52 C53 C54 O1 167.8(4) . . . . ?
O53 C53 C54 C55 167.5(4) . . . . ?
C52 C53 C54 C55 46.9(5) . . . . ?
O1 C54 C55 O54 -169.2(4) . . . . ?
C53 C54 C55 O54 -49.9(5) . . . . ?
O1 C54 C55 C56 72.4(5) . . . . ?
C53 C54 C55 C56 -168.3(4) . . . . ?
O54 C55 C56 O55 -69.0(5) . . . . ?
C54 C55 C56 O55 51.4(6) . . . . ?
C65 C60 C61 C62 -0.4(8) . . . . ?
P1 C60 C61 C62 176.2(4) . . . . ?
C60 C61 C62 C63 -2.6(9) . . . . ?
C61 C62 C63 C64 2.5(10) . . . . ?
C62 C63 C64 C65 0.4(9) . . . . ?
C61 C60 C65 C64 3.2(7) . . . . ?
P1 C60 C65 C64 -173.5(4) . . . . ?
C61 C60 C65 N1 -176.3(4) . . . . ?
P1 C60 C65 N1 6.9(6) . . . . ?
C63 C64 C65 C60 -3.3(8) . . . . ?
C63 C64 C65 N1 176.2(5) . . . . ?
O56 C69 C70 C71 10.8(15) . . . . ?
C68 C69 C70 C71 -173.7(9) . . . . ?
C60 C65 N1 C67 -121.0(5) . . . . ?
C64 C65 N1 C67 59.5(6) . . . . ?
C60 C65 N1 C66 119.4(5) . . . . ?
C64 C65 N1 C66 -60.1(6) . . . . ?
C60 C65 N1 Pd1 -1.3(6) . . . . ?
C64 C65 N1 Pd1 179.2(4) . . . . ?
O5 C1 O1 C54 106.7(4) . . . . ?
C2 C1 O1 C54 -132.3(4) . . . . ?
C53 C54 O1 C1 135.0(4) . . . . ?
C55 C54 O1 C1 -102.7(5) . . . . ?
C3 C2 O2 C7 -164.4(4) . . . . ?
C1 C2 O2 C7 74.3(5) . . . . ?
C2 C3 O3 C8 -127.1(5) . . . . ?
C4 C3 O3 C8 110.2(5) . . . . ?
O15 C11 O4 C4 77.6(5) . . . . ?
C12 C11 O4 C4 -163.4(4) . . . . ?
C3 C4 O4 C11 138.8(4) . . . . ?
C5 C4 O4 C11 -97.5(5) . . . . ?
O1 C1 O5 C5 56.0(5) . . . . ?
C2 C1 O5 C5 -65.2(5) . . . . ?
C4 C5 O5 C1 58.6(5) . . . . ?
C6 C5 O5 C1 -179.3(4) . . . . ?
C11 C12 O12 C17 128.5(8) . . . . ?
C13 C12 O12 C17 -107.7(8) . . . . ?
C14 C13 O13 C18 118.9(5) . . . . ?
C12 C13 O13 C18 -119.1(5) . . . . ?
O25 C21 O14 C14 100.8(4) . . . . ?
C22 C21 O14 C14 -138.0(4) . . . . ?
C13 C14 O14 C21 138.7(4) . . . . ?
C15 C14 O14 C21 -103.5(4) . . . . ?
O4 C11 O15 C15 53.8(5) . . . . ?
C12 C11 O15 C15 -66.0(5) . . . . ?
C16 C15 O15 C11 -163.3(4) . . . . ?
C14 C15 O15 C11 71.6(4) . . . . ?
C23 C22 O22 C27 -165.3(4) . . . . ?
C21 C22 O22 C27 70.2(5) . . . . ?
C22 C23 O23 C28 -101.6(5) . . . . ?
C24 C23 O23 C28 134.9(4) . . . . ?
O35 C31 O24 C24 95.1(4) . . . . ?
C32 C31 O24 C24 -144.0(4) . . . . ?
C23 C24 O24 C31 128.8(4) . . . . ?
C25 C24 O24 C31 -110.5(4) . . . . ?
O14 C21 O25 C25 57.3(5) . . . . ?
C22 C21 O25 C25 -64.4(4) . . . . ?
C26 C25 O25 C21 -170.7(4) . . . . ?
C24 C25 O25 C21 64.7(5) . . . . ?
C25 C26 O26 C29 -170.6(4) . . . . ?
C31 C32 O32 C37 69.9(6) . . . . ?
C33 C32 O32 C37 -167.2(4) . . . . ?
C34 C33 O33 C38 137.2(4) . . . . ?
C32 C33 O33 C38 -99.3(5) . . . . ?
O45 C41 O34 C34 94.0(5) . . . . ?
C42 C41 O34 C34 -146.1(4) . . . . ?
C33 C34 O34 C41 122.9(4) . . . . ?
C35 C34 O34 C41 -115.9(4) . . . . ?
O24 C31 O35 C35 56.7(5) . . . . ?
C32 C31 O35 C35 -64.0(5) . . . . ?
C36 C35 O35 C31 -175.3(4) . . . . ?
C34 C35 O35 C31 59.2(5) . . . . ?
C35 C36 O36 C39 172.0(5) . . . . ?
C43 C42 O42 C47 -148.0(5) . . . . ?
C41 C42 O42 C47 88.0(6) . . . . ?
C42 C43 O43 C48 -115.5(5) . . . . ?
C44 C43 O43 C48 122.0(5) . . . . ?
O54 C51 O44 C44 105.0(5) . . . . ?
C52 C51 O44 C44 -135.2(4) . . . . ?
C43 C44 O44 C51 141.1(4) . . . . ?
C45 C44 O44 C51 -97.4(5) . . . . ?
O34 C41 O45 C45 57.8(5) . . . . ?
C42 C41 O45 C45 -61.9(5) . . . . ?
C46 C45 O45 C41 -172.7(4) . . . . ?
C44 C45 O45 C41 62.2(5) . . . . ?
C45 C46 O46 C49 -173.0(5) . . . . ?
C51 C52 O52 C57 72.1(6) . . . . ?
C53 C52 O52 C57 -165.8(5) . . . . ?
C54 C53 O53 C58 127.4(5) . . . . ?
C52 C53 O53 C58 -110.7(5) . . . . ?
O44 C51 O54 C55 55.1(5) . . . . ?
C52 C51 O54 C55 -65.9(5) . . . . ?
C56 C55 O54 C51 -175.9(4) . . . . ?
C54 C55 O54 C51 61.0(5) . . . . ?
C55 C56 O55 C59 169.0(7) . . . . ?
C61 C60 P1 C16 52.2(5) . . . . ?
C65 C60 P1 C16 -131.2(4) . . . . ?
C61 C60 P1 C6 -65.3(5) . . . . ?
C65 C60 P1 C6 111.3(4) . . . . ?
C61 C60 P1 Pd1 174.9(4) . . . . ?
C65 C60 P1 Pd1 -8.5(4) . . . . ?
C15 C16 P1 C60 -137.6(4) . . . . ?
C15 C16 P1 C6 -28.7(4) . . . . ?
C15 C16 P1 Pd1 109.5(3) . . . . ?
C5 C6 P1 C60 -169.1(4) . . . . ?
C5 C6 P1 C16 78.5(4) . . . . ?
C5 C6 P1 Pd1 -59.9(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.287 0.501 0.207 28.5 2.3
2 0.409 0.940 0.353 188.8 24.5
3 0.591 0.440 0.647 188.7 25.1
4 0.395 0.673 0.124 10.6 1.1
5 0.605 0.173 0.876 10.6 1.1
6 0.713 1.001 0.793 28.5 2.7
