#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002459.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_7002459
loop_
_publ_author_name
'Howard, Ruth H.'
'Alonso-Moreno, Carlos'
'Broomfield, Lewis M.'
'Hughes, David L.'
'Wright, Joseph A.'
'Bochmann, Manfred'
_publ_section_title
;
 Synthesis and structures of complexes with axially chiral
 isoquinolinyl-naphtholate ligands
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8667
_journal_page_last               8682
_journal_paper_doi               10.1039/b907982c
_journal_year                    2009
_chemical_formula_moiety         'C32 H35 N O3 Pd'
_chemical_formula_structural     '[Pd(acac{L(H)}]'
_chemical_formula_sum            'C32 H35 N O3 Pd'
_chemical_formula_weight         588.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.275(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2647(13)
_cell_length_b                   26.934(3)
_cell_length_c                   11.8122(14)
_cell_measurement_reflns_used    4201
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.4985
_cell_measurement_theta_min      3.5974
_cell_volume                     3316.4(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL-97, PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2114
_diffrn_reflns_av_sigmaI/netI    0.2998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35477
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         7552
_refine_ls_number_restraints     464
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.2249
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0674P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                3004
_reflns_number_total             7552
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b907982c.txt
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7002459
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 0.71484(6) 0.07914(3) 0.22357(6) 0.0281(2) Uani 1 1 d U . .
N1 N 0.5833(5) 0.0770(3) 0.0527(5) 0.0272(15) Uani 1 1 d U . .
O1 O 0.8386(5) 0.0496(2) 0.1604(5) 0.0275(13) Uani 1 1 d U . .
O21 O 0.8541(5) 0.0756(3) 0.3896(4) 0.0383(15) Uani 1 1 d U . .
O22 O 0.5875(5) 0.1085(2) 0.2841(5) 0.0341(15) Uani 1 1 d U . .
C1 C 0.7522(8) 0.0955(3) -0.0237(7) 0.0193(16) Uani 1 1 d U . .
C2 C 0.8558(7) 0.0772(3) 0.0735(6) 0.0229(16) Uani 1 1 d U . .
C3 C 0.9844(7) 0.0873(3) 0.0817(6) 0.0188(16) Uani 1 1 d U . .
C4 C 0.9996(8) 0.1182(3) -0.0020(7) 0.0287(19) Uani 1 1 d U . .
H4 H 1.0838 0.1231 -0.0001 0.034 Uiso 1 1 calc R . .
C5 C 0.8988(9) 0.1433(3) -0.0907(7) 0.0289(18) Uani 1 1 d U . .
C6 C 0.9239(10) 0.1814(3) -0.1634(7) 0.040(2) Uani 1 1 d U A .
H6 H 1.0095 0.1874 -0.1566 0.048 Uiso 1 1 calc R . .
C7 C 0.8248(11) 0.2095(3) -0.2436(8) 0.045(2) Uani 1 1 d U . .
C8 C 0.6977(10) 0.1982(3) -0.2540(7) 0.043(2) Uani 1 1 d U A .
H8 H 0.6288 0.2169 -0.3096 0.052 Uiso 1 1 calc R . .
C9 C 0.6706(9) 0.1620(3) -0.1883(7) 0.034(2) Uani 1 1 d U . .
H9 H 0.5842 0.1561 -0.1975 0.041 Uiso 1 1 calc R A .
C10 C 0.7702(8) 0.1329(3) -0.1062(7) 0.0274(18) Uani 1 1 d U A .
C11 C 0.6211(7) 0.0780(3) -0.0448(6) 0.0245(17) Uani 1 1 d U . .
C12 C 0.4589(7) 0.0631(3) 0.0341(8) 0.033(2) Uani 1 1 d U . .
H12 H 0.4357 0.0620 0.1034 0.040 Uiso 1 1 calc R . .
C13 C 0.3689(8) 0.0510(3) -0.0749(8) 0.040(2) Uani 1 1 d U . .
H13 H 0.2833 0.0442 -0.0829 0.048 Uiso 1 1 calc R . .
C14 C 0.4043(8) 0.0487(3) -0.1775(8) 0.0319(19) Uani 1 1 d U . .
C15 C 0.3199(8) 0.0321(3) -0.2926(8) 0.035(2) Uani 1 1 d U . .
H15 H 0.2341 0.0239 -0.3043 0.042 Uiso 1 1 calc R . .
C16 C 0.3595(8) 0.0278(3) -0.3872(8) 0.037(2) Uani 1 1 d U . .
H16 H 0.3007 0.0169 -0.4646 0.044 Uiso 1 1 calc R . .
C17 C 0.4871(9) 0.0391(3) -0.3720(8) 0.037(2) Uani 1 1 d U . .
H17 H 0.5130 0.0355 -0.4394 0.044 Uiso 1 1 calc R . .
C18 C 0.5743(8) 0.0554(3) -0.2617(7) 0.0301(19) Uani 1 1 d U . .
H18 H 0.6605 0.0621 -0.2517 0.036 Uiso 1 1 calc R . .
C19 C 0.5336(8) 0.0621(3) -0.1626(7) 0.0282(19) Uani 1 1 d U . .
C20 C 0.9614(8) 0.0871(4) 0.6011(7) 0.051(3) Uani 1 1 d U . .
H20A H 0.9857 0.0522 0.6198 0.077 Uiso 1 1 calc R . .
H20B H 0.9463 0.1022 0.6699 0.077 Uiso 1 1 calc R . .
H20C H 1.0307 0.1048 0.5874 0.077 Uiso 1 1 calc R . .
C21 C 0.8394(8) 0.0902(3) 0.4864(7) 0.037(2) Uani 1 1 d U . .
C22 C 0.7283(8) 0.1096(3) 0.4942(7) 0.030(2) Uani 1 1 d U . .
H22 H 0.7317 0.1181 0.5734 0.036 Uiso 1 1 calc R . .
C23 C 0.6136(8) 0.1177(3) 0.3973(8) 0.033(2) Uani 1 1 d U . .
C24 C 0.5021(8) 0.1414(4) 0.4211(8) 0.047(3) Uani 1 1 d U . .
H24A H 0.4794 0.1731 0.3772 0.070 Uiso 1 1 calc R . .
H24B H 0.5274 0.1473 0.5090 0.070 Uiso 1 1 calc R . .
H24C H 0.4278 0.1191 0.3924 0.070 Uiso 1 1 calc R . .
C30 C 1.1013(7) 0.0628(3) 0.1852(7) 0.031(2) Uani 1 1 d DU . .
C31 C 1.0859(8) 0.0058(3) 0.1925(9) 0.048(3) Uani 1 1 d DU . .
H31A H 1.0868 -0.0097 0.1178 0.072 Uiso 1 1 calc R . .
H31B H 1.0044 -0.0015 0.2007 0.072 Uiso 1 1 calc R . .
H31C H 1.1569 -0.0074 0.2635 0.072 Uiso 1 1 calc R . .
C32 C 1.1146(8) 0.0866(4) 0.3073(7) 0.042(2) Uani 1 1 d DU . .
H32A H 1.1906 0.0731 0.3728 0.063 Uiso 1 1 calc R . .
H32B H 1.0381 0.0792 0.3247 0.063 Uiso 1 1 calc R . .
H32C H 1.1237 0.1226 0.3024 0.063 Uiso 1 1 calc R . .
C33 C 1.2279(7) 0.0715(4) 0.1661(8) 0.052(3) Uani 1 1 d DU . .
H33A H 1.2976 0.0536 0.2291 0.078 Uiso 1 1 calc R . .
H33B H 1.2475 0.1071 0.1721 0.078 Uiso 1 1 calc R . .
H33C H 1.2189 0.0594 0.0851 0.078 Uiso 1 1 calc R . .
C70 C 0.8540(11) 0.2528(4) -0.3156(9) 0.066(3) Uani 0.738(9) 1 d PDU A 1
C71 C 0.7848(15) 0.2416(5) -0.4531(10) 0.069(3) Uani 0.738(9) 1 d PDU A 1
H71A H 0.6921 0.2398 -0.4733 0.104 Uiso 0.738(9) 1 calc PR A 1
H71B H 0.8152 0.2098 -0.4722 0.104 Uiso 0.738(9) 1 calc PR A 1
H71C H 0.8031 0.2681 -0.5011 0.104 Uiso 0.738(9) 1 calc PR A 1
C72 C 0.8319(17) 0.3014(4) -0.2710(15) 0.074(4) Uani 0.738(9) 1 d PDU A 1
H72A H 0.7401 0.3057 -0.2896 0.111 Uiso 0.738(9) 1 calc PR A 1
H72B H 0.8617 0.3277 -0.3114 0.111 Uiso 0.738(9) 1 calc PR A 1
H72C H 0.8792 0.3034 -0.1824 0.111 Uiso 0.738(9) 1 calc PR A 1
C73 C 1.0015(13) 0.2514(6) -0.3047(15) 0.083(4) Uani 0.738(9) 1 d PDU A 1
H73A H 1.0164 0.2784 -0.3533 0.124 Uiso 0.738(9) 1 calc PR A 1
H73B H 1.0188 0.2195 -0.3353 0.124 Uiso 0.738(9) 1 calc PR A 1
H73C H 1.0588 0.2554 -0.2188 0.124 Uiso 0.738(9) 1 calc PR A 1
C170 C 0.8540(11) 0.2528(4) -0.3156(9) 0.066(3) Uani 0.262(9) 1 d PDU A 2
C171 C 0.716(2) 0.2745(14) -0.396(3) 0.069(3) Uani 0.262(9) 1 d PDU A 2
H17A H 0.6859 0.2957 -0.3453 0.104 Uiso 0.262(9) 1 calc PR A 2
H17B H 0.6557 0.2470 -0.4291 0.104 Uiso 0.262(9) 1 calc PR A 2
H17C H 0.7219 0.2940 -0.4639 0.104 Uiso 0.262(9) 1 calc PR A 2
C172 C 0.925(4) 0.2939(12) -0.231(3) 0.074(4) Uani 0.262(9) 1 d PDU A 2
H17D H 1.0160 0.2929 -0.2201 0.111 Uiso 0.262(9) 1 calc PR A 2
H17E H 0.9185 0.2894 -0.1510 0.111 Uiso 0.262(9) 1 calc PR A 2
H17F H 0.8884 0.3260 -0.2653 0.111 Uiso 0.262(9) 1 calc PR A 2
C173 C 0.912(4) 0.2356(15) -0.407(3) 0.083(4) Uani 0.262(9) 1 d PDU A 2
H17G H 0.9676 0.2618 -0.4174 0.124 Uiso 0.262(9) 1 calc PR A 2
H17H H 0.8436 0.2284 -0.4858 0.124 Uiso 0.262(9) 1 calc PR A 2
H17I H 0.9635 0.2055 -0.3757 0.124 Uiso 0.262(9) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Pd1 O22 178.9(2) . . ?
O1 Pd1 O21 87.0(2) . . ?
O22 Pd1 O21 94.1(2) . . ?
O1 Pd1 N1 88.1(2) . . ?
O22 Pd1 N1 90.8(2) . . ?
O21 Pd1 N1 174.4(3) . . ?
C11 N1 C12 119.3(7) . . ?
C11 N1 Pd1 120.0(5) . . ?
C12 N1 Pd1 119.0(5) . . ?
C2 O1 Pd1 113.1(5) . . ?
C21 O21 Pd1 123.0(5) . . ?
C23 O22 Pd1 122.8(5) . . ?
C2 C1 C10 120.7(7) . . ?
C2 C1 C11 120.1(7) . . ?
C10 C1 C11 119.2(7) . . ?
O1 C2 C1 120.9(6) . . ?
O1 C2 C3 119.1(6) . . ?
C1 C2 C3 120.0(7) . . ?
C4 C3 C2 118.0(7) . . ?
C4 C3 C30 121.9(7) . . ?
C2 C3 C30 120.1(6) . . ?
C3 C4 C5 123.8(8) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C10 120.1(7) . . ?
C4 C5 C6 120.6(8) . . ?
C10 C5 C6 119.3(8) . . ?
C7 C6 C5 120.7(9) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 117.8(8) . . ?
C6 C7 C70 120.2(9) . . ?
C8 C7 C70 121.9(10) . . ?
C9 C8 C7 123.0(10) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 120.1(9) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 119.1(8) . . ?
C9 C10 C1 124.3(8) . . ?
C5 C10 C1 116.3(7) . . ?
N1 C11 C19 119.5(7) . . ?
N1 C11 C1 118.2(7) . . ?
C19 C11 C1 122.3(6) . . ?
C13 C12 N1 124.7(7) . . ?
C13 C12 H12 117.7 . . ?
N1 C12 H12 117.7 . . ?
C12 C13 C14 118.5(8) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 122.4(8) . . ?
C15 C14 C19 118.6(7) . . ?
C13 C14 C19 118.9(8) . . ?
C16 C15 C14 120.8(8) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.9(8) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 121.1(8) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 118.9(8) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C11 121.3(7) . . ?
C18 C19 C14 119.5(8) . . ?
C11 C19 C14 119.0(7) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O21 C21 C22 126.8(8) . . ?
O21 C21 C20 113.6(7) . . ?
C22 C21 C20 119.5(7) . . ?
C23 C22 C21 126.0(7) . . ?
C23 C22 H22 117.0 . . ?
C21 C22 H22 117.0 . . ?
O22 C23 C22 127.4(8) . . ?
O22 C23 C24 113.3(7) . . ?
C22 C23 C24 119.3(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C30 C33 108.0(7) . . ?
C32 C30 C31 109.5(7) . . ?
C33 C30 C31 106.6(7) . . ?
C32 C30 C3 108.3(6) . . ?
C33 C30 C3 111.9(6) . . ?
C31 C30 C3 112.4(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C72 C70 C71 117.8(11) . . ?
C72 C70 C7 112.0(9) . . ?
C71 C70 C7 107.6(8) . . ?
C72 C70 C73 107.5(11) . . ?
C71 C70 C73 100.0(9) . . ?
C7 C70 C73 111.3(10) . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
H17D C172 H17E 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
H17G C173 H17H 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 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 O1 1.981(5) . ?
Pd1 O22 1.992(5) . ?
Pd1 O21 1.996(5) . ?
Pd1 N1 2.002(6) . ?
N1 C11 1.371(8) . ?
N1 C12 1.385(9) . ?
O1 C2 1.339(8) . ?
O21 C21 1.277(9) . ?
O22 C23 1.280(9) . ?
C1 C2 1.381(10) . ?
C1 C10 1.467(10) . ?
C1 C11 1.479(10) . ?
C2 C3 1.440(9) . ?
C3 C4 1.353(10) . ?
C3 C30 1.563(10) . ?
C4 C5 1.394(11) . ?
C4 H4 0.9500 . ?
C5 C10 1.418(11) . ?
C5 C6 1.432(10) . ?
C6 C7 1.384(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(13) . ?
C7 C70 1.551(12) . ?
C8 C9 1.352(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(11) . ?
C9 H9 0.9500 . ?
C11 C19 1.432(10) . ?
C12 C13 1.343(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(11) . ?
C14 C19 1.444(11) . ?
C15 C16 1.356(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.422(10) . ?
C18 H18 0.9500 . ?
C20 C21 1.523(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.393(11) . ?
C22 C23 1.381(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.527(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 C32 1.532(10) . ?
C30 C33 1.543(9) . ?
C30 C31 1.552(10) . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C70 C72 1.467(13) . ?
C70 C71 1.542(13) . ?
C70 C73 1.618(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 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
O1 Pd1 N1 C11 -25.8(7) . . . . ?
O22 Pd1 N1 C11 154.5(7) . . . . ?
O1 Pd1 N1 C12 139.2(6) . . . . ?
O22 Pd1 N1 C12 -40.5(6) . . . . ?
O21 Pd1 O1 C2 -123.8(5) . . . . ?
N1 Pd1 O1 C2 58.8(5) . . . . ?
O1 Pd1 O21 C21 -179.8(7) . . . . ?
O22 Pd1 O21 C21 -0.2(7) . . . . ?
O21 Pd1 O22 C23 -0.2(7) . . . . ?
N1 Pd1 O22 C23 177.1(7) . . . . ?
Pd1 O1 C2 C1 -48.3(9) . . . . ?
Pd1 O1 C2 C3 132.3(6) . . . . ?
C10 C1 C2 O1 168.8(7) . . . . ?
C11 C1 C2 O1 -10.4(11) . . . . ?
C10 C1 C2 C3 -11.9(11) . . . . ?
C11 C1 C2 C3 169.0(7) . . . . ?
O1 C2 C3 C4 -175.2(7) . . . . ?
C1 C2 C3 C4 5.4(11) . . . . ?
O1 C2 C3 C30 4.7(11) . . . . ?
C1 C2 C3 C30 -174.7(7) . . . . ?
C2 C3 C4 C5 4.2(12) . . . . ?
C30 C3 C4 C5 -175.6(7) . . . . ?
C3 C4 C5 C10 -7.3(12) . . . . ?
C3 C4 C5 C6 170.0(7) . . . . ?
C4 C5 C6 C7 -174.0(8) . . . . ?
C10 C5 C6 C7 3.3(12) . . . . ?
C5 C6 C7 C8 -2.0(12) . . . . ?
C5 C6 C7 C70 176.0(8) . . . . ?
C6 C7 C8 C9 0.9(13) . . . . ?
C70 C7 C8 C9 -177.1(8) . . . . ?
C7 C8 C9 C10 -1.0(13) . . . . ?
C8 C9 C10 C5 2.2(12) . . . . ?
C8 C9 C10 C1 174.9(7) . . . . ?
C4 C5 C10 C9 174.0(7) . . . . ?
C6 C5 C10 C9 -3.3(11) . . . . ?
C4 C5 C10 C1 0.7(11) . . . . ?
C6 C5 C10 C1 -176.6(7) . . . . ?
C2 C1 C10 C9 -164.2(8) . . . . ?
C11 C1 C10 C9 15.0(11) . . . . ?
C2 C1 C10 C5 8.6(10) . . . . ?
C11 C1 C10 C5 -172.2(7) . . . . ?
C12 N1 C11 C19 -3.3(12) . . . . ?
Pd1 N1 C11 C19 161.8(6) . . . . ?
C12 N1 C11 C1 176.9(7) . . . . ?
Pd1 N1 C11 C1 -18.1(10) . . . . ?
C2 C1 C11 N1 48.2(11) . . . . ?
C10 C1 C11 N1 -131.0(8) . . . . ?
C2 C1 C11 C19 -131.7(8) . . . . ?
C10 C1 C11 C19 49.1(11) . . . . ?
C11 N1 C12 C13 -1.4(13) . . . . ?
Pd1 N1 C12 C13 -166.6(7) . . . . ?
N1 C12 C13 C14 4.8(14) . . . . ?
C12 C13 C14 C15 174.2(8) . . . . ?
C12 C13 C14 C19 -3.4(13) . . . . ?
C13 C14 C15 C16 -176.2(8) . . . . ?
C19 C14 C15 C16 1.4(12) . . . . ?
C14 C15 C16 C17 0.8(13) . . . . ?
C15 C16 C17 C18 -0.6(13) . . . . ?
C16 C17 C18 C19 -1.7(12) . . . . ?
C17 C18 C19 C11 178.7(8) . . . . ?
C17 C18 C19 C14 3.9(12) . . . . ?
N1 C11 C19 C18 -170.6(7) . . . . ?
C1 C11 C19 C18 9.3(12) . . . . ?
N1 C11 C19 C14 4.3(12) . . . . ?
C1 C11 C19 C14 -175.8(7) . . . . ?
C15 C14 C19 C18 -3.7(12) . . . . ?
C13 C14 C19 C18 174.0(8) . . . . ?
C15 C14 C19 C11 -178.7(8) . . . . ?
C13 C14 C19 C11 -1.0(12) . . . . ?
Pd1 O21 C21 C22 1.0(13) . . . . ?
Pd1 O21 C21 C20 -176.1(6) . . . . ?
O21 C21 C22 C23 -1.5(15) . . . . ?
C20 C21 C22 C23 175.5(9) . . . . ?
Pd1 O22 C23 C22 -0.1(12) . . . . ?
Pd1 O22 C23 C24 178.4(5) . . . . ?
C21 C22 C23 O22 1.0(15) . . . . ?
C21 C22 C23 C24 -177.5(8) . . . . ?
C4 C3 C30 C32 109.6(8) . . . . ?
C2 C3 C30 C32 -70.2(9) . . . . ?
C4 C3 C30 C33 -9.2(10) . . . . ?
C2 C3 C30 C33 170.9(7) . . . . ?
C4 C3 C30 C31 -129.2(8) . . . . ?
C2 C3 C30 C31 50.9(9) . . . . ?
C6 C7 C70 C72 -108.7(12) . . . . ?
C8 C7 C70 C72 69.3(13) . . . . ?
C6 C7 C70 C71 120.3(11) . . . . ?
C8 C7 C70 C71 -61.7(13) . . . . ?
C6 C7 C70 C73 11.8(13) . . . . ?
C8 C7 C70 C73 -170.3(9) . . . . ?
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 0.308 0.250 0.596 357.6 0.6
2 0.692 0.750 0.713 357.6 0.5
