#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:52:45 +0300 (Fri, 05 May 2023) $
#$Revision: 283380 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062415.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_7062415
loop_
_publ_author_name
'Fehn, Natalie'
'Strauss, Melanie'
'Jandl, Christian'
'Drees, Markus'
'Heiz, Ueli'
'Köhler, Klaus'
'Kartouzian, Aras'
_publ_section_title
;
 On the nature of optical activity in chiral transition metal complexes:
 [Pd(Me)2(BINAP)]
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7961
_journal_page_last               7964
_journal_paper_doi               10.1039/D3NJ00945A
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C46 H38 P2 Pd'
_chemical_formula_sum            'C46 H38 P2 Pd'
_chemical_formula_weight         759.10
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-02-26 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.110(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8884(6)
_cell_length_b                   11.4981(5)
_cell_length_c                   13.7715(7)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    103
_cell_measurement_theta_max      25.6941
_cell_measurement_theta_min      2.3637
_cell_volume                     1778.74(15)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      103
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39950
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack (1983), Parsons (2013)'
_refine_ls_abs_structure_Flack   -0.034(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6493
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0267
_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)+(0.0201P)²+0.5977P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                5995
_reflns_number_total             6493
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d3nj00945a2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7062414--7062415.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7062415
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.22973(2) 0.46112(3) 0.80027(2) 1.000 0.0118(1) d . . .
P1 P Uani 0.24322(10) 0.66168(10) 0.81336(9) 1.000 0.0111(3) d . . .
P2 P Uani 0.39946(9) 0.44648(12) 0.75297(8) 1.000 0.0117(3) d . . .
C1 C Uani 0.0711(4) 0.4769(6) 0.8338(4) 1.000 0.0256(16) d . . .
C2 C Uani 0.1763(4) 0.2864(4) 0.7716(4) 1.000 0.0249(17) d . . .
C3 C Uani 0.4331(4) 0.7208(4) 0.7446(3) 1.000 0.0089(12) d . . .
C4 C Uani 0.3836(3) 0.7338(3) 0.8219(3) 1.000 0.0103(11) d . . .
C5 C Uani 0.4493(3) 0.7937(3) 0.9132(3) 1.000 0.0127(12) d . . .
C6 C Uani 0.5608(4) 0.8355(4) 0.9267(3) 1.000 0.0146(12) d . . .
C7 C Uani 0.6137(4) 0.8237(4) 0.8493(3) 1.000 0.0134(12) d . . .
C8 C Uani 0.7283(4) 0.8690(4) 0.8605(4) 1.000 0.0170(14) d . . .
C9 C Uani 0.7770(4) 0.8576(4) 0.7853(4) 1.000 0.0209(16) d . . .
C10 C Uani 0.7147(4) 0.7974(4) 0.6937(3) 1.000 0.0186(12) d . . .
C11 C Uani 0.6039(4) 0.7536(4) 0.6803(3) 1.000 0.0148(12) d . . .
C12 C Uani 0.5493(3) 0.7661(3) 0.7569(3) 1.000 0.0113(11) d . . .
C13 C Uani 0.3670(3) 0.6590(4) 0.6458(3) 1.000 0.0100(11) d . . .
C14 C Uani 0.3560(3) 0.5404(3) 0.6396(3) 1.000 0.0114(11) d . . .
C15 C Uani 0.2842(3) 0.4882(3) 0.5445(3) 1.000 0.0152(13) d . . .
C16 C Uani 0.2306(3) 0.5552(4) 0.4613(3) 1.000 0.0181(11) d . . .
C17 C Uani 0.2432(4) 0.6767(4) 0.4638(3) 1.000 0.0163(14) d . . .
C18 C Uani 0.1895(4) 0.7465(4) 0.3766(3) 1.000 0.0237(14) d . . .
C19 C Uani 0.2058(4) 0.8639(4) 0.3801(4) 1.000 0.0264(17) d . . .
C20 C Uani 0.2745(4) 0.9176(4) 0.4720(4) 1.000 0.0251(14) d . . .
C21 C Uani 0.3247(4) 0.8523(4) 0.5583(4) 1.000 0.0187(14) d . . .
C22 C Uani 0.3125(3) 0.7302(4) 0.5566(3) 1.000 0.0125(11) d . . .
C23 C Uani 0.2019(3) 0.7128(3) 0.9220(3) 1.000 0.0136(12) d . . .
C24 C Uani 0.2648(4) 0.6720(4) 1.0195(3) 1.000 0.0181(12) d . . .
C25 C Uani 0.2272(4) 0.6936(4) 1.1021(4) 1.000 0.0233(16) d . . .
C26 C Uani 0.1231(4) 0.7542(4) 1.0885(4) 1.000 0.0262(14) d . . .
C27 C Uani 0.0593(4) 0.7945(5) 0.9922(4) 1.000 0.0324(17) d . . .
C28 C Uani 0.0985(4) 0.7749(4) 0.9100(3) 1.000 0.0235(14) d . . .
C29 C Uani 0.1386(4) 0.7337(4) 0.7030(3) 1.000 0.0155(12) d . . .
C30 C Uani 0.0593(4) 0.6683(4) 0.6255(3) 1.000 0.0226(16) d . . .
C31 C Uani -0.0155(4) 0.7234(5) 0.5385(4) 1.000 0.0349(19) d . . .
C32 C Uani -0.0136(5) 0.8418(5) 0.5290(4) 1.000 0.0362(19) d . . .
C33 C Uani 0.0628(4) 0.9078(5) 0.6061(4) 1.000 0.0359(19) d . . .
C34 C Uani 0.1383(4) 0.8538(4) 0.6920(4) 1.000 0.0252(16) d . . .
C35 C Uani 0.5471(4) 0.4949(3) 0.8344(3) 1.000 0.0129(11) d . . .
C36 C Uani 0.5646(4) 0.5264(3) 0.9357(3) 1.000 0.0144(12) d . . .
C37 C Uani 0.6765(4) 0.5579(4) 0.9999(3) 1.000 0.0205(12) d . . .
C38 C Uani 0.7706(4) 0.5606(4) 0.9627(3) 1.000 0.0244(14) d . . .
C39 C Uani 0.7544(4) 0.5301(4) 0.8615(4) 1.000 0.0221(16) d . . .
C40 C Uani 0.6433(4) 0.4951(3) 0.7985(3) 1.000 0.0172(14) d . . .
C41 C Uani 0.4406(3) 0.3053(3) 0.7135(3) 1.000 0.0140(12) d . . .
C42 C Uani 0.4433(4) 0.2140(4) 0.7812(4) 1.000 0.0147(14) d . . .
C43 C Uani 0.4800(4) 0.1046(4) 0.7632(4) 1.000 0.0189(14) d . . .
C44 C Uani 0.5153(3) 0.0831(4) 0.6789(3) 1.000 0.0177(12) d . . .
C45 C Uani 0.5130(4) 0.1735(4) 0.6117(3) 1.000 0.0168(12) d . . .
C46 C Uani 0.4765(3) 0.2841(4) 0.6289(3) 1.000 0.0158(12) d . . .
H1A H Uiso 0.02675 0.54483 0.79801 1.000 0.0380 c RU . .
H1B H Uiso 0.08932 0.48666 0.90811 1.000 0.0380 c RU . .
H1C H Uiso 0.02288 0.40675 0.81113 1.000 0.0380 c RU . .
H2A H Uiso 0.09314 0.28323 0.72679 1.000 0.0370 c RU . .
H2B H Uiso 0.18423 0.24726 0.83669 1.000 0.0370 c RU . .
H2C H Uiso 0.22680 0.24725 0.73782 1.000 0.0370 c RU . .
H5 H Uiso 0.41482 0.80493 0.96575 1.000 0.0150 c RU . .
H6 H Uiso 0.60352 0.87318 0.98930 1.000 0.0180 c RU . .
H8 H Uiso 0.77153 0.90812 0.92219 1.000 0.0200 c RU . .
H9 H Uiso 0.85309 0.88996 0.79372 1.000 0.0250 c RU . .
H10 H Uiso 0.75013 0.78752 0.64155 1.000 0.0220 c RU . .
H11 H Uiso 0.56264 0.71385 0.61834 1.000 0.0180 c RU . .
H15 H Uiso 0.27431 0.40616 0.54012 1.000 0.0180 c RU . .
H16 H Uiso 0.18313 0.51895 0.39949 1.000 0.0210 c RU . .
H18 H Uiso 0.14141 0.71106 0.31453 1.000 0.0280 c RU . .
H19 H Uiso 0.17063 0.90955 0.32029 1.000 0.0320 c RU . .
H20 H Uiso 0.28615 0.99944 0.47415 1.000 0.0300 c RU . .
H21 H Uiso 0.36855 0.88989 0.62068 1.000 0.0220 c RU . .
H24 H Uiso 0.33535 0.62810 1.02941 1.000 0.0210 c RU . .
H25 H Uiso 0.27289 0.66674 1.16858 1.000 0.0280 c RU . .
H26 H Uiso 0.09575 0.76793 1.14503 1.000 0.0310 c RU . .
H27 H Uiso -0.01257 0.83627 0.98229 1.000 0.0390 c RU . .
H28 H Uiso 0.05400 0.80438 0.84423 1.000 0.0280 c RU . .
H30 H Uiso 0.05634 0.58617 0.63195 1.000 0.0270 c RU . .
H31 H Uiso -0.06856 0.67841 0.48505 1.000 0.0410 c RU . .
H32 H Uiso -0.06507 0.87858 0.46918 1.000 0.0430 c RU . .
H33 H Uiso 0.06351 0.99004 0.60006 1.000 0.0430 c RU . .
H34 H Uiso 0.19117 0.89958 0.74485 1.000 0.0300 c RU . .
H36 H Uiso 0.49920 0.52624 0.96097 1.000 0.0170 c RU . .
H37 H Uiso 0.68830 0.57770 1.06954 1.000 0.0250 c RU . .
H38 H Uiso 0.84716 0.58353 1.00646 1.000 0.0300 c RU . .
H39 H Uiso 0.81930 0.53320 0.83572 1.000 0.0270 c RU . .
H40 H Uiso 0.63269 0.47102 0.73010 1.000 0.0200 c RU . .
H42 H Uiso 0.41983 0.22731 0.83990 1.000 0.0170 c RU . .
H43 H Uiso 0.48102 0.04310 0.80961 1.000 0.0230 c RU . .
H44 H Uiso 0.54083 0.00771 0.66711 1.000 0.0210 c RU . .
H45 H Uiso 0.53663 0.15959 0.55318 1.000 0.0200 c RU . .
H46 H Uiso 0.47611 0.34542 0.58254 1.000 0.0190 c RU . .
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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 92.85(5) . . . yes
P1 Pd1 C1 86.61(19) . . . yes
P1 Pd1 C2 167.02(14) . . . yes
P2 Pd1 C1 176.58(15) . . . yes
P2 Pd1 C2 96.60(14) . . . yes
C1 Pd1 C2 83.4(2) . . . yes
Pd1 P1 C4 119.62(13) . . . yes
Pd1 P1 C23 110.83(12) . . . yes
Pd1 P1 C29 112.19(15) . . . yes
C4 P1 C23 106.65(18) . . . yes
C4 P1 C29 101.9(2) . . . yes
C23 P1 C29 104.21(19) . . . yes
Pd1 P2 C14 99.69(13) . . . yes
Pd1 P2 C35 123.56(15) . . . yes
Pd1 P2 C41 119.32(13) . . . yes
C14 P2 C35 106.82(18) . . . yes
C14 P2 C41 107.39(17) . . . yes
C35 P2 C41 98.96(18) . . . yes
C4 C3 C12 120.4(4) . . . no
C4 C3 C13 121.2(4) . . . no
C12 C3 C13 118.4(4) . . . no
P1 C4 C3 120.7(3) . . . yes
P1 C4 C5 120.1(3) . . . yes
C3 C4 C5 119.0(4) . . . no
C4 C5 C6 121.3(4) . . . no
C5 C6 C7 121.1(4) . . . no
C6 C7 C8 122.2(4) . . . no
C6 C7 C12 118.7(4) . . . no
C8 C7 C12 119.1(4) . . . no
C7 C8 C9 121.3(5) . . . no
C8 C9 C10 120.1(5) . . . no
C9 C10 C11 120.0(4) . . . no
C10 C11 C12 121.3(4) . . . no
C3 C12 C7 119.5(4) . . . no
C3 C12 C11 122.3(4) . . . no
C7 C12 C11 118.2(4) . . . no
C3 C13 C14 122.4(4) . . . no
C3 C13 C22 117.2(4) . . . no
C14 C13 C22 120.3(4) . . . no
P2 C14 C13 122.7(3) . . . yes
P2 C14 C15 116.6(3) . . . yes
C13 C14 C15 119.2(3) . . . no
C14 C15 C16 120.5(3) . . . no
C15 C16 C17 121.9(4) . . . no
C16 C17 C18 122.0(4) . . . no
C16 C17 C22 118.7(4) . . . no
C18 C17 C22 119.3(4) . . . no
C17 C18 C19 120.9(4) . . . no
C18 C19 C20 120.1(4) . . . no
C19 C20 C21 120.1(4) . . . no
C20 C21 C22 121.3(4) . . . no
C13 C22 C17 119.3(4) . . . no
C13 C22 C21 122.4(4) . . . no
C17 C22 C21 118.3(4) . . . no
P1 C23 C24 118.8(3) . . . yes
P1 C23 C28 122.5(3) . . . yes
C24 C23 C28 117.8(4) . . . no
C23 C24 C25 121.5(4) . . . no
C24 C25 C26 120.0(5) . . . no
C25 C26 C27 119.3(5) . . . no
C26 C27 C28 120.6(5) . . . no
C23 C28 C27 120.9(4) . . . no
P1 C29 C30 120.1(3) . . . yes
P1 C29 C34 121.4(3) . . . yes
C30 C29 C34 118.5(4) . . . no
C29 C30 C31 119.8(4) . . . no
C30 C31 C32 120.7(5) . . . no
C31 C32 C33 120.1(5) . . . no
C32 C33 C34 119.6(5) . . . no
C29 C34 C33 121.3(5) . . . no
P2 C35 C36 119.5(4) . . . yes
P2 C35 C40 121.3(3) . . . yes
C36 C35 C40 119.2(4) . . . no
C35 C36 C37 120.4(4) . . . no
C36 C37 C38 119.8(4) . . . no
C37 C38 C39 120.4(4) . . . no
C38 C39 C40 119.6(5) . . . no
C35 C40 C39 120.5(4) . . . no
P2 C41 C42 114.7(3) . . . yes
P2 C41 C46 126.3(3) . . . yes
C42 C41 C46 118.8(4) . . . no
C41 C42 C43 120.3(5) . . . no
C42 C43 C44 121.0(5) . . . no
C43 C44 C45 118.9(4) . . . no
C44 C45 C46 120.8(4) . . . no
C41 C46 C45 120.2(4) . . . no
Pd1 C1 H1A 109.00 . . . no
Pd1 C1 H1B 109.00 . . . no
Pd1 C1 H1C 110.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
Pd1 C2 H2A 110.00 . . . no
Pd1 C2 H2B 110.00 . . . no
Pd1 C2 H2C 109.00 . . . no
H2A C2 H2B 110.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C7 C8 H8 119.00 . . . no
C9 C8 H8 119.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 119.00 . . . no
C17 C16 H16 119.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 119.00 . . . no
C22 C21 H21 119.00 . . . no
C23 C24 H24 119.00 . . . no
C25 C24 H24 119.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C26 H26 120.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C23 C28 H28 120.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C29 C34 H34 119.00 . . . no
C33 C34 H34 119.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C38 C39 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C35 C40 H40 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C42 H42 120.00 . . . no
C42 C43 H43 120.00 . . . no
C44 C43 H43 119.00 . . . no
C43 C44 H44 121.00 . . . no
C45 C44 H44 121.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C41 C46 H46 120.00 . . . no
C45 C46 H46 120.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3146(12) . . yes
Pd1 P2 2.3205(12) . . yes
Pd1 C1 2.091(5) . . yes
Pd1 C2 2.105(5) . . yes
P1 C4 1.833(4) . . yes
P1 C23 1.818(4) . . yes
P1 C29 1.818(4) . . yes
P2 C14 1.828(4) . . yes
P2 C35 1.833(5) . . yes
P2 C41 1.829(4) . . yes
C3 C4 1.383(6) . . no
C3 C12 1.434(6) . . no
C3 C13 1.508(6) . . no
C4 C5 1.422(5) . . no
C5 C6 1.364(6) . . no
C6 C7 1.410(6) . . no
C7 C8 1.419(7) . . no
C7 C12 1.416(6) . . no
C8 C9 1.348(7) . . no
C9 C10 1.417(7) . . no
C10 C11 1.365(7) . . no
C11 C12 1.415(6) . . no
C13 C14 1.370(6) . . no
C13 C22 1.442(6) . . no
C14 C15 1.440(5) . . no
C15 C16 1.354(6) . . no
C16 C17 1.404(7) . . no
C17 C18 1.411(6) . . no
C17 C22 1.415(6) . . no
C18 C19 1.362(7) . . no
C19 C20 1.405(7) . . no
C20 C21 1.367(7) . . no
C21 C22 1.411(7) . . no
C23 C24 1.387(6) . . no
C23 C28 1.384(6) . . no
C24 C25 1.374(7) . . no
C25 C26 1.379(7) . . no
C26 C27 1.375(7) . . no
C27 C28 1.377(7) . . no
C29 C30 1.391(6) . . no
C29 C34 1.389(7) . . no
C30 C31 1.389(7) . . no
C31 C32 1.369(8) . . no
C32 C33 1.377(8) . . no
C33 C34 1.377(7) . . no
C35 C36 1.390(6) . . no
C35 C40 1.387(7) . . no
C36 C37 1.383(6) . . no
C37 C38 1.375(7) . . no
C38 C39 1.388(7) . . no
C39 C40 1.382(7) . . no
C41 C42 1.397(6) . . no
C41 C46 1.387(5) . . no
C42 C43 1.380(7) . . no
C43 C44 1.380(6) . . no
C44 C45 1.386(6) . . no
C45 C46 1.389(6) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 0.9800 . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no
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
P2 Pd1 P1 C4 -16.83(16) . . . . no
P2 Pd1 P1 C23 -141.52(14) . . . . no
P2 Pd1 P1 C29 102.45(17) . . . . no
C1 Pd1 P1 C4 166.6(2) . . . . no
C1 Pd1 P1 C23 41.9(2) . . . . no
C1 Pd1 P1 C29 -74.2(2) . . . . no
P1 Pd1 P2 C14 -56.92(13) . . . . no
P1 Pd1 P2 C35 60.82(15) . . . . no
P1 Pd1 P2 C41 -173.25(15) . . . . no
C2 Pd1 P2 C14 114.15(19) . . . . no
C2 Pd1 P2 C35 -128.1(2) . . . . no
C2 Pd1 P2 C41 -2.2(2) . . . . no
Pd1 P1 C4 C3 59.1(4) . . . . no
Pd1 P1 C4 C5 -114.2(3) . . . . no
C23 P1 C4 C3 -174.2(3) . . . . no
C23 P1 C4 C5 12.5(3) . . . . no
C29 P1 C4 C3 -65.2(4) . . . . no
C29 P1 C4 C5 121.5(3) . . . . no
Pd1 P1 C23 C24 58.2(3) . . . . no
Pd1 P1 C23 C28 -110.6(3) . . . . no
C4 P1 C23 C24 -73.5(4) . . . . no
C4 P1 C23 C28 117.6(4) . . . . no
C29 P1 C23 C24 179.1(3) . . . . no
C29 P1 C23 C28 10.3(4) . . . . no
Pd1 P1 C29 C30 2.6(4) . . . . no
Pd1 P1 C29 C34 -175.1(4) . . . . no
C4 P1 C29 C30 131.8(4) . . . . no
C4 P1 C29 C34 -45.9(4) . . . . no
C23 P1 C29 C30 -117.3(4) . . . . no
C23 P1 C29 C34 64.9(4) . . . . no
Pd1 P2 C14 C13 82.6(3) . . . . no
Pd1 P2 C14 C15 -83.4(3) . . . . no
C35 P2 C14 C13 -47.0(4) . . . . no
C35 P2 C14 C15 147.0(3) . . . . no
C41 P2 C14 C13 -152.4(3) . . . . no
C41 P2 C14 C15 41.6(3) . . . . no
Pd1 P2 C35 C36 9.9(4) . . . . no
Pd1 P2 C35 C40 -173.4(2) . . . . no
C14 P2 C35 C36 124.2(3) . . . . no
C14 P2 C35 C40 -59.1(3) . . . . no
C41 P2 C35 C36 -124.5(3) . . . . no
C41 P2 C35 C40 52.2(3) . . . . no
Pd1 P2 C41 C42 -50.3(4) . . . . no
Pd1 P2 C41 C46 134.6(3) . . . . no
C14 P2 C41 C42 -162.5(3) . . . . no
C14 P2 C41 C46 22.4(4) . . . . no
C35 P2 C41 C42 86.6(4) . . . . no
C35 P2 C41 C46 -88.5(4) . . . . no
C12 C3 C4 P1 -172.8(3) . . . . no
C12 C3 C4 C5 0.6(6) . . . . no
C13 C3 C4 P1 7.2(6) . . . . no
C13 C3 C4 C5 -179.5(4) . . . . no
C4 C3 C12 C7 0.5(6) . . . . no
C4 C3 C12 C11 179.3(4) . . . . no
C13 C3 C12 C7 -179.5(4) . . . . no
C13 C3 C12 C11 -0.7(6) . . . . no
C4 C3 C13 C14 -75.7(6) . . . . no
C4 C3 C13 C22 103.1(5) . . . . no
C12 C3 C13 C14 104.3(5) . . . . no
C12 C3 C13 C22 -77.0(5) . . . . no
P1 C4 C5 C6 171.7(3) . . . . no
C3 C4 C5 C6 -1.7(6) . . . . no
C4 C5 C6 C7 1.8(6) . . . . no
C5 C6 C7 C8 178.4(4) . . . . no
C5 C6 C7 C12 -0.7(6) . . . . no
C6 C7 C8 C9 -179.5(5) . . . . no
C12 C7 C8 C9 -0.4(7) . . . . no
C6 C7 C12 C3 -0.4(6) . . . . no
C6 C7 C12 C11 -179.3(4) . . . . no
C8 C7 C12 C3 -179.6(4) . . . . no
C8 C7 C12 C11 1.6(6) . . . . no
C7 C8 C9 C10 -1.3(7) . . . . no
C8 C9 C10 C11 1.8(7) . . . . no
C9 C10 C11 C12 -0.5(7) . . . . no
C10 C11 C12 C3 -180.0(4) . . . . no
C10 C11 C12 C7 -1.2(6) . . . . no
C3 C13 C14 P2 9.8(6) . . . . no
C3 C13 C14 C15 175.5(4) . . . . no
C22 C13 C14 P2 -169.0(3) . . . . no
C22 C13 C14 C15 -3.3(6) . . . . no
C3 C13 C22 C17 -176.0(4) . . . . no
C3 C13 C22 C21 3.4(6) . . . . no
C14 C13 C22 C17 2.8(6) . . . . no
C14 C13 C22 C21 -177.8(4) . . . . no
P2 C14 C15 C16 168.2(3) . . . . no
C13 C14 C15 C16 1.7(6) . . . . no
C14 C15 C16 C17 0.5(6) . . . . no
C15 C16 C17 C18 178.6(4) . . . . no
C15 C16 C17 C22 -1.0(6) . . . . no
C16 C17 C18 C19 -178.1(5) . . . . no
C22 C17 C18 C19 1.5(7) . . . . no
C16 C17 C22 C13 -0.6(6) . . . . no
C16 C17 C22 C21 180.0(4) . . . . no
C18 C17 C22 C13 179.8(4) . . . . no
C18 C17 C22 C21 0.3(7) . . . . no
C17 C18 C19 C20 -1.5(8) . . . . no
C18 C19 C20 C21 -0.3(8) . . . . no
C19 C20 C21 C22 2.2(8) . . . . no
C20 C21 C22 C13 178.4(4) . . . . no
C20 C21 C22 C17 -2.2(7) . . . . no
P1 C23 C24 C25 -170.3(4) . . . . no
C28 C23 C24 C25 -0.9(6) . . . . no
P1 C23 C28 C27 168.5(4) . . . . no
C24 C23 C28 C27 -0.5(7) . . . . no
C23 C24 C25 C26 1.9(7) . . . . no
C24 C25 C26 C27 -1.4(7) . . . . no
C25 C26 C27 C28 0.0(8) . . . . no
C26 C27 C28 C23 1.0(8) . . . . no
P1 C29 C30 C31 -176.2(4) . . . . no
C34 C29 C30 C31 1.7(7) . . . . no
P1 C29 C34 C33 176.9(4) . . . . no
C30 C29 C34 C33 -0.9(7) . . . . no
C29 C30 C31 C32 -1.2(8) . . . . no
C30 C31 C32 C33 -0.1(8) . . . . no
C31 C32 C33 C34 0.9(8) . . . . no
C32 C33 C34 C29 -0.4(8) . . . . no
P2 C35 C36 C37 176.9(3) . . . . no
C40 C35 C36 C37 0.2(5) . . . . no
P2 C35 C40 C39 -178.9(3) . . . . no
C36 C35 C40 C39 -2.3(5) . . . . no
C35 C36 C37 C38 1.5(6) . . . . no
C36 C37 C38 C39 -1.0(7) . . . . no
C37 C38 C39 C40 -1.0(7) . . . . no
C38 C39 C40 C35 2.7(6) . . . . no
P2 C41 C42 C43 -176.1(4) . . . . no
C46 C41 C42 C43 -0.6(7) . . . . no
P2 C41 C46 C45 175.6(3) . . . . no
C42 C41 C46 C45 0.8(6) . . . . no
C41 C42 C43 C44 0.4(7) . . . . no
C42 C43 C44 C45 -0.2(7) . . . . no
C43 C44 C45 C46 0.4(7) . . . . no
C44 C45 C46 C41 -0.6(6) . . . . no
