#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:12:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179681 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/03/7000347.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_7000347
loop_
_publ_author_name
'Marson, Angelica'
'Ernsting, Johanneke E.'
'Lutz, Martin'
'Spek, Anthony L.'
'van Leeuwen, Piet W. N. M.'
'Kamer, Paul C. J.'
_publ_section_title
;
 A novel hemilabile calix[4],quinoline-based P,N-ligand: coordination
 chemistry and complex characterisation
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              621
_journal_paper_doi               10.1039/b814469a
_journal_year                    2009
_chemical_formula_moiety         'C55 H63 Cl N O4 P Pd, 2(C4 H10 O)'
_chemical_formula_sum            'C63 H83 Cl N O6 P Pd'
_chemical_formula_weight         1123.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6368(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.1478(2)
_cell_length_b                   12.93260(10)
_cell_length_c                   18.91510(10)
_cell_measurement_reflns_used    192444
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     6375.38(8)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, SortAV'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            99310
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         14575
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+2.8673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                10908
_reflns_number_total             14575
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b814469a.txt
_cod_data_source_block           s3333a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7000347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.171730(6) 1.065127(14) 0.508258(9) 0.02059(6) Uani 1 1 d . . .
Cl1 Cl 0.13396(2) 1.07605(6) 0.61680(3) 0.03891(18) Uani 1 1 d . . .
P1 P 0.21452(2) 1.05888(5) 0.41353(3) 0.01840(13) Uani 1 1 d . . .
O1 O 0.17741(6) 1.03691(13) 0.34493(8) 0.0214(3) Uani 1 1 d . . .
O2 O 0.24187(6) 1.16716(12) 0.39937(8) 0.0212(3) Uani 1 1 d . . .
O3 O 0.26054(6) 0.97677(12) 0.40647(8) 0.0203(3) Uani 1 1 d . . .
O4 O 0.17296(6) 0.86291(12) 0.42886(8) 0.0227(4) Uani 1 1 d . . .
N1 N 0.09766(7) 1.00640(16) 0.45762(10) 0.0233(4) Uani 1 1 d . . .
C1 C 0.17106(8) 1.03366(19) 0.27000(12) 0.0208(5) Uani 1 1 d . . .
C2 C 0.14665(9) 0.94599(18) 0.23990(13) 0.0230(5) Uani 1 1 d . . .
C3 C 0.13828(9) 0.94279(19) 0.16644(13) 0.0243(5) Uani 1 1 d . . .
H3 H 0.1231 0.8824 0.1452 0.029 Uiso 1 1 calc R . .
C4 C 0.15100(9) 1.0234(2) 0.12229(13) 0.0259(5) Uani 1 1 d . . .
C5 C 0.17169(9) 1.11132(19) 0.15558(13) 0.0243(5) Uani 1 1 d . . .
H5 H 0.1793 1.1690 0.1271 0.029 Uiso 1 1 calc R . .
C6 C 0.18187(8) 1.11886(18) 0.22881(12) 0.0221(5) Uani 1 1 d . . .
C7 C 0.20368(8) 1.21874(18) 0.26006(13) 0.0222(5) Uani 1 1 d . . .
H7A H 0.1858 1.2372 0.3025 0.027 Uiso 1 1 calc R . .
H7B H 0.1979 1.2752 0.2249 0.027 Uiso 1 1 calc R . .
C8 C 0.27755(8) 1.17715(18) 0.34786(12) 0.0209(5) Uani 1 1 d . . .
C9 C 0.26057(8) 1.20739(18) 0.28041(12) 0.0220(5) Uani 1 1 d . . .
C10 C 0.29709(9) 1.22133(19) 0.23156(13) 0.0242(5) Uani 1 1 d . . .
H10 H 0.2860 1.2415 0.1845 0.029 Uiso 1 1 calc R . .
C11 C 0.34921(9) 1.20674(19) 0.24940(12) 0.0255(5) Uani 1 1 d D A .
C12 C 0.36412(9) 1.17629(19) 0.31870(13) 0.0259(5) Uani 1 1 d . . .
H12 H 0.3996 1.1661 0.3320 0.031 Uiso 1 1 calc R . .
C13 C 0.32906(9) 1.16032(18) 0.36905(12) 0.0230(5) Uani 1 1 d . . .
C14 C 0.34519(9) 1.13218(19) 0.44475(12) 0.0242(5) Uani 1 1 d . . .
H14A H 0.3223 1.1692 0.4755 0.029 Uiso 1 1 calc R . .
H14B H 0.3803 1.1592 0.4562 0.029 Uiso 1 1 calc R . .
C15 C 0.30363(8) 0.94963(18) 0.45278(12) 0.0208(5) Uani 1 1 d . . .
C16 C 0.34516(8) 1.01836(19) 0.46513(12) 0.0216(5) Uani 1 1 d . . .
C17 C 0.38942(8) 0.9812(2) 0.50368(12) 0.0253(5) Uani 1 1 d . . .
H17 H 0.4176 1.0271 0.5121 0.030 Uiso 1 1 calc R . .
C18 C 0.39437(9) 0.8814(2) 0.53022(12) 0.0257(5) Uani 1 1 d . . .
C19 C 0.35202(9) 0.8176(2) 0.51790(13) 0.0265(5) Uani 1 1 d . . .
H19 H 0.3541 0.7491 0.5361 0.032 Uiso 1 1 calc R . .
C20 C 0.30655(8) 0.84842(19) 0.48032(12) 0.0229(5) Uani 1 1 d . . .
C21 C 0.26357(9) 0.76963(19) 0.47587(13) 0.0252(5) Uani 1 1 d . . .
H21A H 0.2771 0.7039 0.4967 0.030 Uiso 1 1 calc R . .
H21B H 0.2364 0.7941 0.5054 0.030 Uiso 1 1 calc R . .
C22 C 0.19350(8) 0.79616(18) 0.38068(12) 0.0214(5) Uani 1 1 d . . .
C23 C 0.23947(9) 0.74788(19) 0.40241(13) 0.0235(5) Uani 1 1 d . . .
C24 C 0.26288(9) 0.68577(19) 0.35423(13) 0.0260(5) Uani 1 1 d . . .
H24 H 0.2938 0.6509 0.3693 0.031 Uiso 1 1 calc R . .
C25 C 0.24213(10) 0.67344(19) 0.28457(13) 0.0287(6) Uani 1 1 d . . .
C26 C 0.19711(9) 0.72651(19) 0.26444(13) 0.0270(5) Uani 1 1 d . . .
H26 H 0.1824 0.7195 0.2171 0.032 Uiso 1 1 calc R . .
C27 C 0.17285(9) 0.78953(18) 0.31105(13) 0.0234(5) Uani 1 1 d . . .
C28 C 0.12852(9) 0.85751(19) 0.28363(13) 0.0245(5) Uani 1 1 d . . .
H28A H 0.1033 0.8156 0.2542 0.029 Uiso 1 1 calc R . .
H28B H 0.1112 0.8854 0.3242 0.029 Uiso 1 1 calc R . .
C29 C 0.14150(10) 1.0127(2) 0.04183(13) 0.0307(6) Uani 1 1 d . . .
C30 C 0.08516(12) 0.9860(3) 0.02148(15) 0.0513(9) Uani 1 1 d . . .
H30A H 0.0631 1.0397 0.0394 0.077 Uiso 1 1 calc R . .
H30B H 0.0770 0.9192 0.0423 0.077 Uiso 1 1 calc R . .
H30C H 0.0793 0.9821 -0.0303 0.077 Uiso 1 1 calc R . .
C31 C 0.17632(12) 0.9263(2) 0.01654(15) 0.0399(7) Uani 1 1 d . . .
H31A H 0.1701 0.9181 -0.0349 0.060 Uiso 1 1 calc R . .
H31B H 0.1686 0.8613 0.0400 0.060 Uiso 1 1 calc R . .
H31C H 0.2123 0.9448 0.0285 0.060 Uiso 1 1 calc R . .
C32 C 0.15496(12) 1.1125(2) 0.00354(14) 0.0413(7) Uani 1 1 d . . .
H32A H 0.1351 1.1701 0.0209 0.062 Uiso 1 1 calc R . .
H32B H 0.1467 1.1042 -0.0476 0.062 Uiso 1 1 calc R . .
H32C H 0.1917 1.1269 0.0129 0.062 Uiso 1 1 calc R . .
C33 C 0.38906(9) 1.2263(2) 0.19591(14) 0.0371(7) Uani 1 1 d D . .
C34A C 0.36672(18) 1.2594(5) 0.1249(2) 0.0566(19) Uani 0.617(5) 1 d PD A 1
H34A H 0.3944 1.2748 0.0946 0.085 Uiso 0.617(5) 1 calc PR A 1
H34B H 0.3458 1.3214 0.1297 0.085 Uiso 0.617(5) 1 calc PR A 1
H34C H 0.3452 1.2038 0.1035 0.085 Uiso 0.617(5) 1 calc PR A 1
C35A C 0.42475(19) 1.1346(4) 0.1935(3) 0.0561(18) Uani 0.617(5) 1 d PD A 1
H35A H 0.4056 1.0747 0.1738 0.084 Uiso 0.617(5) 1 calc PR A 1
H35B H 0.4393 1.1185 0.2416 0.084 Uiso 0.617(5) 1 calc PR A 1
H35C H 0.4525 1.1512 0.1636 0.084 Uiso 0.617(5) 1 calc PR A 1
C36A C 0.42321(18) 1.3203(4) 0.2279(3) 0.0591(18) Uani 0.617(5) 1 d PD A 1
H36A H 0.4495 1.3373 0.1956 0.089 Uiso 0.617(5) 1 calc PR A 1
H36B H 0.4398 1.3004 0.2742 0.089 Uiso 0.617(5) 1 calc PR A 1
H36C H 0.4013 1.3807 0.2335 0.089 Uiso 0.617(5) 1 calc PR A 1
C34B C 0.3842(3) 1.3362(4) 0.1658(4) 0.043(2) Uani 0.383(5) 1 d PD A 2
H34D H 0.4076 1.3446 0.1283 0.065 Uiso 0.383(5) 1 calc PR A 2
H34E H 0.3930 1.3863 0.2037 0.065 Uiso 0.383(5) 1 calc PR A 2
H34F H 0.3489 1.3480 0.1461 0.065 Uiso 0.383(5) 1 calc PR A 2
C35B C 0.3747(3) 1.1539(6) 0.1283(3) 0.045(2) Uani 0.383(5) 1 d PD A 2
H35D H 0.3402 1.1712 0.1076 0.068 Uiso 0.383(5) 1 calc PR A 2
H35E H 0.3756 1.0812 0.1430 0.068 Uiso 0.383(5) 1 calc PR A 2
H35F H 0.3995 1.1650 0.0929 0.068 Uiso 0.383(5) 1 calc PR A 2
C36B C 0.44307(18) 1.2012(7) 0.2206(4) 0.044(2) Uani 0.383(5) 1 d PD A 2
H36D H 0.4653 1.2152 0.1825 0.065 Uiso 0.383(5) 1 calc PR A 2
H36E H 0.4456 1.1280 0.2337 0.065 Uiso 0.383(5) 1 calc PR A 2
H36F H 0.4539 1.2439 0.2620 0.065 Uiso 0.383(5) 1 calc PR A 2
C37 C 0.44462(9) 0.8439(2) 0.56998(14) 0.0327(6) Uani 1 1 d . . .
C38 C 0.48563(10) 0.8350(3) 0.51675(17) 0.0471(8) Uani 1 1 d . . .
H38A H 0.4910 0.9029 0.4954 0.071 Uiso 1 1 calc R . .
H38B H 0.4742 0.7856 0.4795 0.071 Uiso 1 1 calc R . .
H38C H 0.5179 0.8110 0.5413 0.071 Uiso 1 1 calc R . .
C39 C 0.46193(13) 0.9204(3) 0.62809(18) 0.0537(9) Uani 1 1 d . . .
H39A H 0.4698 0.9869 0.6067 0.081 Uiso 1 1 calc R . .
H39B H 0.4927 0.8937 0.6552 0.081 Uiso 1 1 calc R . .
H39C H 0.4345 0.9297 0.6598 0.081 Uiso 1 1 calc R . .
C40 C 0.43890(11) 0.7365(3) 0.60333(17) 0.0468(8) Uani 1 1 d . . .
H40A H 0.4717 0.7157 0.6281 0.070 Uiso 1 1 calc R . .
H40B H 0.4290 0.6862 0.5660 0.070 Uiso 1 1 calc R . .
H40C H 0.4124 0.7391 0.6371 0.070 Uiso 1 1 calc R . .
C41 C 0.26806(11) 0.6018(2) 0.23301(15) 0.0373(6) Uani 1 1 d . . .
C42 C 0.25690(13) 0.4890(2) 0.25319(16) 0.0464(8) Uani 1 1 d . . .
H42A H 0.2732 0.4420 0.2211 0.070 Uiso 1 1 calc R . .
H42B H 0.2198 0.4773 0.2492 0.070 Uiso 1 1 calc R . .
H42C H 0.2707 0.4760 0.3021 0.070 Uiso 1 1 calc R . .
C43 C 0.24733(14) 0.6188(2) 0.15572(15) 0.0480(8) Uani 1 1 d . . .
H43A H 0.2514 0.6916 0.1431 0.072 Uiso 1 1 calc R . .
H43B H 0.2109 0.6003 0.1501 0.072 Uiso 1 1 calc R . .
H43C H 0.2664 0.5754 0.1245 0.072 Uiso 1 1 calc R . .
C44 C 0.32618(12) 0.6208(3) 0.23855(19) 0.0542(9) Uani 1 1 d . . .
H44A H 0.3329 0.6934 0.2276 0.081 Uiso 1 1 calc R . .
H44B H 0.3422 0.5762 0.2048 0.081 Uiso 1 1 calc R . .
H44C H 0.3406 0.6051 0.2868 0.081 Uiso 1 1 calc R . .
C45 C 0.12991(9) 0.8310(2) 0.46523(13) 0.0267(5) Uani 1 1 d . . .
H45A H 0.1395 0.8283 0.5169 0.032 Uiso 1 1 calc R . .
H45B H 0.1188 0.7610 0.4492 0.032 Uiso 1 1 calc R . .
C46 C 0.08692(9) 0.9069(2) 0.44971(12) 0.0247(5) Uani 1 1 d . . .
C47 C 0.03797(9) 0.8695(2) 0.42532(13) 0.0295(6) Uani 1 1 d . . .
H47 H 0.0320 0.7972 0.4212 0.035 Uiso 1 1 calc R . .
C48 C -0.00084(9) 0.9379(2) 0.40756(14) 0.0322(6) Uani 1 1 d . . .
H48 H -0.0342 0.9137 0.3921 0.039 Uiso 1 1 calc R . .
C49 C 0.00926(9) 1.0442(2) 0.41255(13) 0.0287(6) Uani 1 1 d . . .
C50 C -0.02824(9) 1.1202(2) 0.39245(14) 0.0361(7) Uani 1 1 d . . .
H50 H -0.0619 1.0993 0.3760 0.043 Uiso 1 1 calc R . .
C51 C -0.01659(11) 1.2223(2) 0.39647(16) 0.0431(7) Uani 1 1 d . . .
H51 H -0.0420 1.2724 0.3826 0.052 Uiso 1 1 calc R . .
C52 C 0.03355(11) 1.2545(2) 0.42138(17) 0.0448(7) Uani 1 1 d . . .
H52 H 0.0415 1.3262 0.4240 0.054 Uiso 1 1 calc R . .
C53 C 0.07046(10) 1.1834(2) 0.44156(15) 0.0362(6) Uani 1 1 d . . .
H53 H 0.1038 1.2060 0.4583 0.043 Uiso 1 1 calc R . .
C54 C 0.05948(9) 1.0765(2) 0.43770(13) 0.0264(5) Uani 1 1 d . . .
C55 C 0.23782(8) 1.12825(17) 0.55902(11) 0.0171(4) Uani 1 1 d . . .
H55A H 0.2675 1.0861 0.5489 0.026 Uiso 1 1 calc R . .
H55B H 0.2348 1.1296 0.6103 0.026 Uiso 1 1 calc R . .
H55C H 0.2424 1.1989 0.5418 0.026 Uiso 1 1 calc R . .
O5 O 0.02147(11) 0.6221(2) 0.3021(2) 0.1013(11) Uani 1 1 d U . .
C56 C -0.04956(15) 0.7347(4) 0.2785(3) 0.0808(13) Uani 1 1 d U . .
H56A H -0.0495 0.7661 0.3256 0.121 Uiso 1 1 calc R . .
H56B H -0.0844 0.7362 0.2552 0.121 Uiso 1 1 calc R . .
H56C H -0.0265 0.7736 0.2499 0.121 Uiso 1 1 calc R . .
C57 C -0.03245(16) 0.6304(5) 0.2852(4) 0.120(2) Uani 1 1 d U . .
H57A H -0.0505 0.5960 0.3229 0.145 Uiso 1 1 calc R . .
H57B H -0.0417 0.5935 0.2402 0.145 Uiso 1 1 calc R . .
C58 C 0.03863(18) 0.5275(4) 0.2964(2) 0.0755(12) Uani 1 1 d U . .
H58A H 0.0256 0.4985 0.2499 0.091 Uiso 1 1 calc R . .
H58B H 0.0255 0.4840 0.3340 0.091 Uiso 1 1 calc R . .
C59 C 0.09601(17) 0.5240(4) 0.3026(2) 0.0740(12) Uani 1 1 d U . .
H59A H 0.1091 0.5631 0.2635 0.111 Uiso 1 1 calc R . .
H59B H 0.1075 0.4520 0.3006 0.111 Uiso 1 1 calc R . .
H59C H 0.1091 0.5547 0.3479 0.111 Uiso 1 1 calc R . .
O6 O 0.36170(7) 0.89128(16) 0.23826(10) 0.0383(5) Uani 1 1 d U . .
C60 C 0.28681(12) 0.9292(3) 0.16464(18) 0.0511(8) Uani 1 1 d U . .
H60A H 0.3044 0.9833 0.1397 0.077 Uiso 1 1 calc R . .
H60B H 0.2502 0.9460 0.1642 0.077 Uiso 1 1 calc R . .
H60C H 0.2909 0.8627 0.1409 0.077 Uiso 1 1 calc R . .
C61 C 0.30946(10) 0.9224(2) 0.23935(16) 0.0376(7) Uani 1 1 d U . .
H61A H 0.3074 0.9904 0.2630 0.045 Uiso 1 1 calc R . .
H61B H 0.2903 0.8713 0.2660 0.045 Uiso 1 1 calc R . .
C62 C 0.38597(11) 0.8827(3) 0.30746(15) 0.0431(7) Uani 1 1 d U . .
H62A H 0.3678 0.8314 0.3351 0.052 Uiso 1 1 calc R . .
H62B H 0.3854 0.9502 0.3321 0.052 Uiso 1 1 calc R . .
C63 C 0.44054(12) 0.8486(3) 0.30151(18) 0.0600(10) Uani 1 1 d U . .
H63A H 0.4407 0.7807 0.2786 0.090 Uiso 1 1 calc R . .
H63B H 0.4584 0.8441 0.3490 0.090 Uiso 1 1 calc R . .
H63C H 0.4580 0.8990 0.2731 0.090 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
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
C55 Pd1 P1 86.08(6) . . ?
C55 Pd1 N1 175.80(8) . . ?
P1 Pd1 N1 96.88(5) . . ?
C55 Pd1 Cl1 88.01(6) . . ?
P1 Pd1 Cl1 173.99(2) . . ?
N1 Pd1 Cl1 89.08(5) . . ?
O1 P1 O2 105.77(9) . . ?
O1 P1 O3 103.02(9) . . ?
O2 P1 O3 102.38(8) . . ?
O1 P1 Pd1 110.97(6) . . ?
O2 P1 Pd1 111.63(6) . . ?
O3 P1 Pd1 121.62(6) . . ?
C1 O1 P1 147.35(14) . . ?
C8 O2 P1 121.65(14) . . ?
C15 O3 P1 132.23(14) . . ?
C22 O4 C45 119.77(18) . . ?
C46 N1 C54 117.8(2) . . ?
C46 N1 Pd1 123.39(16) . . ?
C54 N1 Pd1 118.64(16) . . ?
C6 C1 C2 121.4(2) . . ?
C6 C1 O1 121.7(2) . . ?
C2 C1 O1 116.4(2) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 C28 119.6(2) . . ?
C1 C2 C28 123.0(2) . . ?
C2 C3 C4 123.5(2) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 116.4(2) . . ?
C5 C4 C29 123.5(2) . . ?
C3 C4 C29 120.1(2) . . ?
C4 C5 C6 123.0(2) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C5 118.1(2) . . ?
C1 C6 C7 123.0(2) . . ?
C5 C6 C7 118.9(2) . . ?
C6 C7 C9 110.38(19) . . ?
C6 C7 H7A 109.6 . . ?
C9 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C9 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C13 123.0(2) . . ?
C9 C8 O2 119.10(19) . . ?
C13 C8 O2 117.8(2) . . ?
C8 C9 C10 117.8(2) . . ?
C8 C9 C7 120.1(2) . . ?
C10 C9 C7 122.1(2) . . ?
C11 C10 C9 122.2(2) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 117.4(2) . . ?
C10 C11 C33 121.6(2) . . ?
C12 C11 C33 121.0(2) . . ?
C13 C12 C11 122.5(2) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C8 117.2(2) . . ?
C12 C13 C14 122.6(2) . . ?
C8 C13 C14 120.2(2) . . ?
C13 C14 C16 118.0(2) . . ?
C13 C14 H14A 107.8 . . ?
C16 C14 H14A 107.8 . . ?
C13 C14 H14B 107.8 . . ?
C16 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
C16 C15 C20 120.5(2) . . ?
C16 C15 O3 120.7(2) . . ?
C20 C15 O3 118.4(2) . . ?
C17 C16 C15 117.6(2) . . ?
C17 C16 C14 116.5(2) . . ?
C15 C16 C14 125.8(2) . . ?
C18 C17 C16 123.8(2) . . ?
C18 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C19 C18 C17 116.3(2) . . ?
C19 C18 C37 122.3(2) . . ?
C17 C18 C37 121.4(2) . . ?
C18 C19 C20 123.5(2) . . ?
C18 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C19 C20 C15 118.2(2) . . ?
C19 C20 C21 115.8(2) . . ?
C15 C20 C21 125.9(2) . . ?
C23 C21 C20 115.5(2) . . ?
C23 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
C23 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C27 C22 C23 121.1(2) . . ?
C27 C22 O4 121.2(2) . . ?
C23 C22 O4 117.1(2) . . ?
C22 C23 C24 118.8(2) . . ?
C22 C23 C21 118.5(2) . . ?
C24 C23 C21 122.6(2) . . ?
C23 C24 C25 121.8(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 117.3(2) . . ?
C26 C25 C41 122.0(2) . . ?
C24 C25 C41 120.6(2) . . ?
C25 C26 C27 122.4(2) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C22 C27 C26 118.4(2) . . ?
C22 C27 C28 121.3(2) . . ?
C26 C27 C28 120.0(2) . . ?
C2 C28 C27 111.24(19) . . ?
C2 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C2 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C4 C29 C30 110.3(2) . . ?
C4 C29 C32 111.6(2) . . ?
C30 C29 C32 108.9(2) . . ?
C4 C29 C31 108.8(2) . . ?
C30 C29 C31 109.8(2) . . ?
C32 C29 C31 107.4(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34A C33 C35A 113.4(3) . . ?
C34A C33 C11 114.0(2) . . ?
C36B C33 C11 115.8(3) . . ?
C35A C33 C11 110.2(3) . . ?
C36B C33 C34B 111.6(4) . . ?
C11 C33 C34B 111.0(3) . . ?
C34A C33 C36A 106.9(3) . . ?
C35A C33 C36A 106.3(3) . . ?
C11 C33 C36A 105.4(2) . . ?
C36B C33 C35B 106.2(4) . . ?
C11 C33 C35B 107.6(3) . . ?
C34B C33 C35B 103.8(4) . . ?
C36A C33 C35B 146.4(4) . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
C33 C35A H35A 109.5 . . ?
C33 C35A H35B 109.5 . . ?
C33 C35A H35C 109.5 . . ?
C33 C36A H36A 109.5 . . ?
C33 C36A H36B 109.5 . . ?
C33 C36A H36C 109.5 . . ?
C33 C34B H34D 109.5 . . ?
C33 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33 C36B H36D 109.5 . . ?
C33 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C39 C37 C38 109.9(2) . . ?
C39 C37 C18 110.0(2) . . ?
C38 C37 C18 108.5(2) . . ?
C39 C37 C40 108.9(2) . . ?
C38 C37 C40 107.3(2) . . ?
C18 C37 C40 112.2(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C44 108.3(3) . . ?
C43 C41 C42 108.2(2) . . ?
C44 C41 C42 110.0(3) . . ?
C43 C41 C25 112.1(2) . . ?
C44 C41 C25 110.1(2) . . ?
C42 C41 C25 108.1(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O4 C45 C46 108.86(19) . . ?
O4 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O4 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
N1 C46 C47 123.3(2) . . ?
N1 C46 C45 117.7(2) . . ?
C47 C46 C45 119.0(2) . . ?
C48 C47 C46 119.6(2) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 119.1(2) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C48 C49 C50 122.6(2) . . ?
C48 C49 C54 118.3(2) . . ?
C50 C49 C54 119.0(2) . . ?
C51 C50 C49 120.8(2) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 120.1(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.6(2) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
N1 C54 C53 119.3(2) . . ?
N1 C54 C49 121.8(2) . . ?
C53 C54 C49 118.9(2) . . ?
Pd1 C55 H55A 109.5 . . ?
Pd1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Pd1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 O5 C57 113.0(4) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O5 C57 C56 112.9(4) . . ?
O5 C57 H57A 109.0 . . ?
C56 C57 H57A 109.0 . . ?
O5 C57 H57B 109.0 . . ?
C56 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
O5 C58 C59 111.7(4) . . ?
O5 C58 H58A 109.3 . . ?
C59 C58 H58A 109.3 . . ?
O5 C58 H58B 109.3 . . ?
C59 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 O6 C61 111.6(2) . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O6 C61 C60 108.1(2) . . ?
O6 C61 H61A 110.1 . . ?
C60 C61 H61A 110.1 . . ?
O6 C61 H61B 110.1 . . ?
C60 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
O6 C62 C63 108.1(2) . . ?
O6 C62 H62A 110.1 . . ?
C63 C62 H62A 110.1 . . ?
O6 C62 H62B 110.1 . . ?
C63 C62 H62B 110.1 . . ?
H62A C62 H62B 108.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
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
Pd1 C55 2.075(2) . ?
Pd1 P1 2.1892(6) . ?
Pd1 N1 2.2237(19) . ?
Pd1 Cl1 2.3534(6) . ?
P1 O1 1.5819(16) . ?
P1 O2 1.6049(17) . ?
P1 O3 1.6185(16) . ?
O1 C1 1.414(3) . ?
O2 C8 1.408(3) . ?
O3 C15 1.414(3) . ?
O4 C22 1.394(3) . ?
O4 C45 1.427(3) . ?
N1 C46 1.324(3) . ?
N1 C54 1.379(3) . ?
C1 C6 1.392(3) . ?
C1 C2 1.399(3) . ?
C2 C3 1.390(3) . ?
C2 C28 1.511(3) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 C29 1.528(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.513(3) . ?
C7 C9 1.513(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.373(3) . ?
C8 C13 1.391(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 C33 1.531(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.504(3) . ?
C14 C16 1.522(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.408(3) . ?
C15 C20 1.409(3) . ?
C16 C17 1.402(3) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 C37 1.538(3) . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.514(3) . ?
C21 C23 1.505(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.385(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.393(3) . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(4) . ?
C25 C41 1.542(4) . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.513(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.531(4) . ?
C29 C32 1.535(4) . ?
C29 C31 1.541(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34A 1.484(4) . ?
C33 C36B 1.487(5) . ?
C33 C35A 1.512(5) . ?
C33 C34B 1.533(5) . ?
C33 C36A 1.598(5) . ?
C33 C35B 1.606(5) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 C39 1.519(4) . ?
C37 C38 1.534(4) . ?
C37 C40 1.538(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.533(4) . ?
C41 C44 1.535(4) . ?
C41 C42 1.541(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.503(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.410(3) . ?
C47 C48 1.368(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.418(4) . ?
C49 C54 1.423(3) . ?
C50 C51 1.356(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.419(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.365(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.412(4) . ?
C53 H53 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O5 C58 1.312(5) . ?
O5 C57 1.424(5) . ?
C56 C57 1.424(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.496(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O6 C62 1.412(3) . ?
O6 C61 1.426(3) . ?
C60 C61 1.490(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.506(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
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
C55 Pd1 P1 O1 -166.87(9) . . . . ?
N1 Pd1 P1 O1 10.14(9) . . . . ?
C55 Pd1 P1 O2 -49.15(9) . . . . ?
N1 Pd1 P1 O2 127.86(8) . . . . ?
C55 Pd1 P1 O3 71.84(10) . . . . ?
N1 Pd1 P1 O3 -111.15(9) . . . . ?
O2 P1 O1 C1 47.2(3) . . . . ?
O3 P1 O1 C1 -59.9(3) . . . . ?
Pd1 P1 O1 C1 168.5(3) . . . . ?
O1 P1 O2 C8 -68.74(17) . . . . ?
O3 P1 O2 C8 38.81(17) . . . . ?
Pd1 P1 O2 C8 170.45(14) . . . . ?
O1 P1 O3 C15 -173.75(19) . . . . ?
O2 P1 O3 C15 76.6(2) . . . . ?
Pd1 P1 O3 C15 -48.7(2) . . . . ?
P1 Pd1 N1 C46 84.70(18) . . . . ?
Cl1 Pd1 N1 C46 -94.51(18) . . . . ?
P1 Pd1 N1 C54 -99.90(17) . . . . ?
Cl1 Pd1 N1 C54 80.88(17) . . . . ?
P1 O1 C1 C6 -55.0(4) . . . . ?
P1 O1 C1 C2 133.8(3) . . . . ?
C6 C1 C2 C3 6.4(3) . . . . ?
O1 C1 C2 C3 177.68(19) . . . . ?
C6 C1 C2 C28 -172.4(2) . . . . ?
O1 C1 C2 C28 -1.1(3) . . . . ?
C1 C2 C3 C4 -2.7(4) . . . . ?
C28 C2 C3 C4 176.2(2) . . . . ?
C2 C3 C4 C5 -1.9(4) . . . . ?
C2 C3 C4 C29 178.7(2) . . . . ?
C3 C4 C5 C6 3.0(4) . . . . ?
C29 C4 C5 C6 -177.6(2) . . . . ?
C2 C1 C6 C5 -5.4(3) . . . . ?
O1 C1 C6 C5 -176.24(19) . . . . ?
C2 C1 C6 C7 174.2(2) . . . . ?
O1 C1 C6 C7 3.3(3) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C4 C5 C6 C7 -179.0(2) . . . . ?
C1 C6 C7 C9 77.6(3) . . . . ?
C5 C6 C7 C9 -102.9(2) . . . . ?
P1 O2 C8 C9 92.6(2) . . . . ?
P1 O2 C8 C13 -90.4(2) . . . . ?
C13 C8 C9 C10 0.1(4) . . . . ?
O2 C8 C9 C10 177.0(2) . . . . ?
C13 C8 C9 C7 176.8(2) . . . . ?
O2 C8 C9 C7 -6.4(3) . . . . ?
C6 C7 C9 C8 -92.0(3) . . . . ?
C6 C7 C9 C10 84.5(3) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C7 C9 C10 C11 -177.3(2) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C9 C10 C11 C33 -177.7(2) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C33 C11 C12 C13 178.4(2) . . . . ?
C11 C12 C13 C8 -0.7(4) . . . . ?
C11 C12 C13 C14 -177.1(2) . . . . ?
C9 C8 C13 C12 0.6(4) . . . . ?
O2 C8 C13 C12 -176.4(2) . . . . ?
C9 C8 C13 C14 177.1(2) . . . . ?
O2 C8 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C16 -96.1(3) . . . . ?
C8 C13 C14 C16 87.6(3) . . . . ?
P1 O3 C15 C16 -71.4(3) . . . . ?
P1 O3 C15 C20 115.2(2) . . . . ?
C20 C15 C16 C17 1.8(3) . . . . ?
O3 C15 C16 C17 -171.4(2) . . . . ?
C20 C15 C16 C14 -173.7(2) . . . . ?
O3 C15 C16 C14 13.1(3) . . . . ?
C13 C14 C16 C17 131.6(2) . . . . ?
C13 C14 C16 C15 -52.8(3) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C14 C16 C17 C18 175.7(2) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C16 C17 C18 C37 177.9(2) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
C37 C18 C19 C20 -178.1(2) . . . . ?
C18 C19 C20 C15 0.6(4) . . . . ?
C18 C19 C20 C21 -176.8(2) . . . . ?
C16 C15 C20 C19 -2.0(3) . . . . ?
O3 C15 C20 C19 171.4(2) . . . . ?
C16 C15 C20 C21 175.1(2) . . . . ?
O3 C15 C20 C21 -11.5(3) . . . . ?
C19 C20 C21 C23 -128.6(2) . . . . ?
C15 C20 C21 C23 54.3(3) . . . . ?
C45 O4 C22 C27 83.9(3) . . . . ?
C45 O4 C22 C23 -104.9(2) . . . . ?
C27 C22 C23 C24 -4.8(3) . . . . ?
O4 C22 C23 C24 -176.0(2) . . . . ?
C27 C22 C23 C21 171.8(2) . . . . ?
O4 C22 C23 C21 0.6(3) . . . . ?
C20 C21 C23 C22 -99.4(3) . . . . ?
C20 C21 C23 C24 77.0(3) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
C21 C23 C24 C25 -174.5(2) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C23 C24 C25 C41 -178.3(2) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C41 C25 C26 C27 178.6(2) . . . . ?
C23 C22 C27 C26 5.0(3) . . . . ?
O4 C22 C27 C26 175.9(2) . . . . ?
C23 C22 C27 C28 -168.3(2) . . . . ?
O4 C22 C27 C28 2.5(3) . . . . ?
C25 C26 C27 C22 -2.5(4) . . . . ?
C25 C26 C27 C28 171.0(2) . . . . ?
C3 C2 C28 C27 104.4(2) . . . . ?
C1 C2 C28 C27 -76.9(3) . . . . ?
C22 C27 C28 C2 102.3(3) . . . . ?
C26 C27 C28 C2 -71.0(3) . . . . ?
C5 C4 C29 C30 -124.1(3) . . . . ?
C3 C4 C29 C30 55.2(3) . . . . ?
C5 C4 C29 C32 -3.0(3) . . . . ?
C3 C4 C29 C32 176.4(2) . . . . ?
C5 C4 C29 C31 115.4(3) . . . . ?
C3 C4 C29 C31 -65.3(3) . . . . ?
C10 C11 C33 C34A -1.1(4) . . . . ?
C12 C11 C33 C34A -179.3(3) . . . . ?
C10 C11 C33 C36B -176.2(4) . . . . ?
C12 C11 C33 C36B 5.6(5) . . . . ?
C10 C11 C33 C35A -130.0(3) . . . . ?
C12 C11 C33 C35A 51.8(4) . . . . ?
C10 C11 C33 C34B 55.2(4) . . . . ?
C12 C11 C33 C34B -123.0(4) . . . . ?
C10 C11 C33 C36A 115.8(3) . . . . ?
C12 C11 C33 C36A -62.4(3) . . . . ?
C10 C11 C33 C35B -57.7(4) . . . . ?
C12 C11 C33 C35B 124.1(4) . . . . ?
C19 C18 C37 C39 -130.3(3) . . . . ?
C17 C18 C37 C39 50.7(3) . . . . ?
C19 C18 C37 C38 109.5(3) . . . . ?
C17 C18 C37 C38 -69.5(3) . . . . ?
C19 C18 C37 C40 -8.9(4) . . . . ?
C17 C18 C37 C40 172.1(2) . . . . ?
C26 C25 C41 C43 15.0(4) . . . . ?
C24 C25 C41 C43 -166.2(2) . . . . ?
C26 C25 C41 C44 135.7(3) . . . . ?
C24 C25 C41 C44 -45.5(3) . . . . ?
C26 C25 C41 C42 -104.2(3) . . . . ?
C24 C25 C41 C42 74.6(3) . . . . ?
C22 O4 C45 C46 -122.2(2) . . . . ?
C54 N1 C46 C47 -3.2(3) . . . . ?
Pd1 N1 C46 C47 172.27(18) . . . . ?
C54 N1 C46 C45 174.6(2) . . . . ?
Pd1 N1 C46 C45 -10.0(3) . . . . ?
O4 C45 C46 N1 -49.4(3) . . . . ?
O4 C45 C46 C47 128.5(2) . . . . ?
N1 C46 C47 C48 1.0(4) . . . . ?
C45 C46 C47 C48 -176.7(2) . . . . ?
C46 C47 C48 C49 1.4(4) . . . . ?
C47 C48 C49 C50 177.4(2) . . . . ?
C47 C48 C49 C54 -1.5(4) . . . . ?
C48 C49 C50 C51 -178.4(3) . . . . ?
C54 C49 C50 C51 0.5(4) . . . . ?
C49 C50 C51 C52 -0.3(5) . . . . ?
C50 C51 C52 C53 -0.1(5) . . . . ?
C51 C52 C53 C54 0.3(5) . . . . ?
C46 N1 C54 C53 -176.4(2) . . . . ?
Pd1 N1 C54 C53 8.0(3) . . . . ?
C46 N1 C54 C49 3.0(3) . . . . ?
Pd1 N1 C54 C49 -172.70(18) . . . . ?
C52 C53 C54 N1 179.2(3) . . . . ?
C52 C53 C54 C49 -0.1(4) . . . . ?
C48 C49 C54 N1 -0.7(4) . . . . ?
C50 C49 C54 N1 -179.6(2) . . . . ?
C48 C49 C54 C53 178.7(2) . . . . ?
C50 C49 C54 C53 -0.3(4) . . . . ?
C58 O5 C57 C56 -169.0(5) . . . . ?
C57 O5 C58 C59 170.6(4) . . . . ?
C62 O6 C61 C60 -179.8(3) . . . . ?
C61 O6 C62 C63 179.4(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 1.000 368.7 48.7
2 0.500 0.500 0.500 368.7 48.5
