#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302979.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_4302979
loop_
_publ_author_name
'Jinzhen Lu'
'David R. Turner'
'Lindsay P. Harding'
'Stuart R. Batten'
_publ_section_title
;
Heteroligand Molecular "Stirrups" Using Conformationally Flexible
Ditopic Pyridyl-Pyrazolyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7525
_journal_page_last               7527
_journal_paper_doi               10.1021/ic9010967
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C88 H80 N8 P4 Pd2, 4(C F3 O3 S)'
_chemical_formula_sum            'C92 H80 F12 N8 O12 P4 Pd2 S4'
_chemical_formula_weight         2182.56
_chemical_name_common            '[Pd2(dppp)2(4,4'-bipy)(LpXy)].4(OTf)'
_chemical_name_systematic
;
 [p-xylene]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.262(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.0643(8)
_cell_length_b                   23.5338(6)
_cell_length_c                   18.5747(6)
_cell_measurement_reflns_used    27210
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      1.10
_cell_volume                     12248.0(6)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27210
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.9182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
 Microanalytical results confirm that all electron density accounted for
 by SQUEEZE is from volatile species, i.e. solvent.
;
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         8238
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                5345
_reflns_number_total             8238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9010967_si_002_2.cif
_cod_data_source_block           jl526a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4302979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.125217(19) 0.23812(3) 0.29142(3) 0.0248(3) Uani 1 1 d . C .
P1 P 0.12524(7) 0.33342(9) 0.27361(11) 0.0299(5) Uani 1 1 d . . .
P2 P 0.20564(8) 0.23737(10) 0.31259(13) 0.0402(6) Uani 1 1 d . . .
O2 O 0.0926(2) 0.2104(3) 0.5273(3) 0.0580(18) Uani 1 1 d . . .
O1 O 0.1248(3) 0.2752(3) 0.4418(3) 0.079(2) Uani 1 1 d . . .
C45A C 0.1118(5) 0.3155(4) 0.5533(9) 0.088(9) Uani 0.551(7) 1 d PD A 1
F1A F 0.1409(6) 0.3603(8) 0.5386(13) 0.170(12) Uani 0.551(7) 1 d PD A 1
F2A F 0.1111(6) 0.3149(8) 0.6269(7) 0.079(6) Uani 0.551(7) 1 d PD A 1
F3A F 0.0665(5) 0.3357(6) 0.5316(6) 0.102(5) Uani 0.551(7) 1 d PD A 1
O3A O 0.1754(4) 0.2449(6) 0.5519(7) 0.065(4) Uani 0.551(7) 1 d P A 1
C45B C 0.1167(5) 0.3002(7) 0.5757(7) 0.084(12) Uani 0.449(7) 1 d PDU A 2
F1B F 0.0956(6) 0.2932(8) 0.6399(9) 0.061(6) Uani 0.449(7) 1 d PD A 2
F2B F 0.1634(4) 0.2830(6) 0.5907(7) 0.074(5) Uani 0.449(7) 1 d PD A 2
F3B F 0.1199(7) 0.3576(7) 0.5670(11) 0.094(7) Uani 0.449(7) 1 d PD A 2
O3B O 0.0417(5) 0.2920(9) 0.5038(8) 0.067(5) Uani 0.449(7) 1 d P A 2
S1B S 0.08794(18) 0.2664(2) 0.5050(2) 0.041(2) Uani 0.449(7) 1 d PD A 2
S1A S 0.12933(15) 0.25416(17) 0.51426(19) 0.0363(16) Uani 0.551(7) 1 d PD A 1
F6 F -0.1145(3) 0.0570(3) -0.0649(4) 0.379(16) Uani 1 1 d D B 1
O6 O -0.0700(6) 0.1885(4) 0.0307(6) 0.301(13) Uani 1 1 d D B 1
C46 C -0.0858(2) 0.0937(5) -0.0306(2) 0.171(11) Uani 1 1 d D . .
S2A S -0.10968(13) 0.16111(18) -0.02545(17) 0.1129(16) Uani 1 1 d D B 1
O4 O -0.1091(2) 0.1865(2) -0.0919(3) 0.0521(16) Uani 1 1 d D . .
F5 F -0.0752(2) 0.0704(2) 0.0329(3) 0.090(2) Uani 1 1 d D B .
O5 O -0.1497(2) 0.1589(3) 0.0134(4) 0.077(2) Uani 1 1 d D . .
F4 F -0.0458(2) 0.0918(3) -0.0646(4) 0.128(3) Uani 1 1 d D B .
N1 N 0.0511(2) 0.2307(3) 0.2750(3) 0.0253(14) Uani 1 1 d . . .
N2 N -0.1663(2) 0.1404(3) 0.2794(3) 0.0349(16) Uani 1 1 d . . .
N3 N -0.1614(2) 0.1427(3) 0.2078(3) 0.0356(17) Uani 1 1 d . . .
N4 N 0.1238(2) 0.1494(3) 0.3011(3) 0.0246(15) Uani 1 1 d . . .
C1 C 0.0234(3) 0.2325(5) 0.3302(5) 0.070(4) Uani 1 1 d . C .
H1 H 0.0359 0.2484 0.3743 0.083 Uiso 1 1 calc R . .
C2 C -0.0232(3) 0.2118(5) 0.3265(5) 0.074(4) Uani 1 1 d . . .
H2 H -0.0407 0.2100 0.3687 0.089 Uiso 1 1 calc R C .
C3 C -0.0442(3) 0.1938(3) 0.2597(4) 0.0307(19) Uani 1 1 d . C .
C4 C -0.0160(3) 0.1990(4) 0.2036(4) 0.051(3) Uani 1 1 d . . .
H4 H -0.0292 0.1909 0.1564 0.061 Uiso 1 1 calc R C .
C5 C 0.0314(3) 0.2156(4) 0.2122(4) 0.042(2) Uani 1 1 d . C .
H5 H 0.0502 0.2161 0.1713 0.051 Uiso 1 1 calc R . .
C6 C -0.0917(3) 0.1729(3) 0.2532(4) 0.0307(19) Uani 1 1 d . . .
C7 C -0.1247(3) 0.1595(4) 0.3060(4) 0.037(2) Uani 1 1 d . C .
H7 H -0.1174 0.1640 0.3563 0.044 Uiso 1 1 calc R . .
C8 C -0.1179(3) 0.1613(3) 0.1892(4) 0.033(2) Uani 1 1 d . C .
H8 H -0.1075 0.1654 0.1417 0.040 Uiso 1 1 calc R . .
C9 C -0.2000(3) 0.1225(3) 0.1576(4) 0.036(2) Uani 1 1 d . . .
H9A H -0.1947 0.1371 0.1087 0.043 Uiso 1 1 calc R . .
H9B H -0.2307 0.1381 0.1724 0.043 Uiso 1 1 calc R . .
C10 C -0.2034(3) 0.0583(3) 0.1546(4) 0.0312(19) Uani 1 1 d . . .
C11 C -0.2194(3) 0.0283(3) 0.2152(4) 0.042(2) Uani 1 1 d . . .
H11 H -0.2300 0.0486 0.2555 0.050 Uiso 1 1 calc R . .
C12 C -0.1894(3) 0.0294(3) 0.0982(4) 0.040(2) Uani 1 1 d . . .
H12 H -0.1792 0.0493 0.0574 0.048 Uiso 1 1 calc R . .
C13 C 0.1191(4) 0.1210(4) 0.3615(5) 0.052(3) Uani 1 1 d . C .
H13 H 0.1157 0.1422 0.4045 0.062 Uiso 1 1 calc R . .
C14 C 0.1186(4) 0.0625(4) 0.3663(5) 0.055(3) Uani 1 1 d . . .
H14 H 0.1161 0.0446 0.4118 0.066 Uiso 1 1 calc R C .
C15 C 0.1219(3) 0.0304(3) 0.3058(4) 0.0293(18) Uani 1 1 d . . .
C16 C 0.1247(5) 0.0601(4) 0.2429(5) 0.081(4) Uani 1 1 d . . .
H16 H 0.1252 0.0397 0.1988 0.097 Uiso 1 1 calc R C .
C17 C 0.1269(4) 0.1186(4) 0.2416(5) 0.063(3) Uani 1 1 d . C .
H17 H 0.1306 0.1374 0.1970 0.075 Uiso 1 1 calc R . .
C18 C 0.1667(3) 0.3725(4) 0.3325(5) 0.040(2) Uani 1 1 d . C .
H18A H 0.1643 0.4134 0.3201 0.048 Uiso 1 1 calc R . .
H18B H 0.1572 0.3681 0.3827 0.048 Uiso 1 1 calc R . .
C19 C 0.2193(3) 0.3537(3) 0.3288(4) 0.037(2) Uani 1 1 d . . .
H19A H 0.2271 0.3514 0.2775 0.044 Uiso 1 1 calc R C .
H19B H 0.2402 0.3830 0.3522 0.044 Uiso 1 1 calc R . .
C20 C 0.2305(3) 0.2968(4) 0.3645(5) 0.048(2) Uani 1 1 d . C .
H20A H 0.2175 0.2965 0.4130 0.057 Uiso 1 1 calc R . .
H20B H 0.2655 0.2922 0.3708 0.057 Uiso 1 1 calc R . .
C21 C 0.1386(3) 0.3512(3) 0.1824(4) 0.0331(19) Uani 1 1 d . . .
C22 C 0.1648(3) 0.4009(4) 0.1671(5) 0.045(2) Uani 1 1 d . . .
H22 H 0.1754 0.4256 0.2051 0.054 Uiso 1 1 calc R . .
C23 C 0.1750(3) 0.4134(4) 0.0963(5) 0.054(3) Uani 1 1 d . . .
H23 H 0.1929 0.4464 0.0860 0.065 Uiso 1 1 calc R . .
C24 C 0.1584(4) 0.3766(5) 0.0395(6) 0.070(3) Uani 1 1 d . . .
H24 H 0.1652 0.3845 -0.0090 0.084 Uiso 1 1 calc R . .
C25 C 0.1333(4) 0.3310(5) 0.0557(5) 0.068(3) Uani 1 1 d . . .
H25 H 0.1208 0.3070 0.0180 0.082 Uiso 1 1 calc R . .
C26 C 0.1247(3) 0.3175(4) 0.1285(5) 0.054(3) Uani 1 1 d . . .
H26 H 0.1085 0.2832 0.1386 0.065 Uiso 1 1 calc R . .
C27 C 0.06839(19) 0.3656(3) 0.2884(3) 0.044(2) Uani 1 1 d G . .
C28 C 0.0517(2) 0.3652(4) 0.3574(3) 0.079(4) Uani 1 1 d G . .
H28 H 0.0699 0.3475 0.3958 0.095 Uiso 1 1 calc R . .
C29 C 0.0083(2) 0.3907(4) 0.3703(3) 0.076(3) Uani 1 1 d G . .
H29 H -0.0031 0.3904 0.4175 0.091 Uiso 1 1 calc R . .
C30 C -0.0184(2) 0.4166(4) 0.3142(5) 0.097(4) Uani 1 1 d G . .
H30 H -0.0480 0.4340 0.3230 0.116 Uiso 1 1 calc R . .
C31 C -0.0017(3) 0.4171(5) 0.2451(4) 0.239(15) Uani 1 1 d G . .
H31 H -0.0199 0.4348 0.2067 0.287 Uiso 1 1 calc R . .
C32 C 0.0417(3) 0.3916(5) 0.2322(3) 0.203(13) Uani 1 1 d G . .
H32 H 0.0531 0.3919 0.1851 0.243 Uiso 1 1 calc R . .
C33A C 0.2402(4) 0.2311(9) 0.2459(10) 0.026(6) Uani 0.42(3) 1 d PGU C 1
C34A C 0.2191(4) 0.2255(9) 0.1768(10) 0.036(7) Uani 0.42(3) 1 d PGU C 1
H34A H 0.1853 0.2273 0.1693 0.043 Uiso 0.42(3) 1 calc PR C 1
C35A C 0.2473(6) 0.2173(8) 0.1185(10) 0.038(7) Uani 0.42(3) 1 d PGU C 1
H35A H 0.2328 0.2135 0.0713 0.045 Uiso 0.42(3) 1 calc PR C 1
C36A C 0.2967(6) 0.2147(8) 0.1294(12) 0.050(9) Uani 0.42(3) 1 d PGU C 1
H36A H 0.3159 0.2091 0.0896 0.060 Uiso 0.42(3) 1 calc PR C 1
C37A C 0.3178(4) 0.2203(7) 0.1986(14) 0.030(6) Uani 0.42(3) 1 d PGU C 1
H37A H 0.3515 0.2185 0.2060 0.037 Uiso 0.42(3) 1 calc PR C 1
C38A C 0.2896(5) 0.2285(7) 0.2568(11) 0.029(6) Uani 0.42(3) 1 d PG C 1
H38A H 0.3040 0.2323 0.3041 0.035 Uiso 0.42(3) 1 calc PR C 1
C39A C 0.2286(4) 0.1716(4) 0.3519(6) 0.030(5) Uani 0.543(16) 1 d PG C 2
C40A C 0.2294(5) 0.1689(4) 0.4267(6) 0.046(6) Uani 0.543(16) 1 d PG C 2
H40A H 0.2191 0.2005 0.4535 0.056 Uiso 0.543(16) 1 calc PR C 2
C41A C 0.2453(6) 0.1199(5) 0.4623(6) 0.107(13) Uani 0.543(16) 1 d PG C 2
H41A H 0.2458 0.1180 0.5134 0.128 Uiso 0.543(16) 1 calc PR C 2
C42A C 0.2604(6) 0.0736(5) 0.4230(8) 0.075(7) Uani 0.543(16) 1 d PGU C 2
H42A H 0.2713 0.0401 0.4473 0.090 Uiso 0.543(16) 1 calc PR C 2
C43A C 0.2596(5) 0.0764(4) 0.3482(8) 0.081(7) Uani 0.543(16) 1 d PG C 2
H43A H 0.2699 0.0447 0.3214 0.098 Uiso 0.543(16) 1 calc PR C 2
C44A C 0.2437(5) 0.1254(5) 0.3127(6) 0.047(5) Uani 0.543(16) 1 d PGU C 2
H44A H 0.2431 0.1272 0.2615 0.056 Uiso 0.543(16) 1 calc PR C 2
C39B C 0.2165(5) 0.1812(5) 0.3825(7) 0.025(5) Uani 0.457(16) 1 d PGU C 1
C40B C 0.2002(5) 0.1821(4) 0.4518(7) 0.040(5) Uani 0.457(16) 1 d PG C 1
H40B H 0.1842 0.2147 0.4684 0.048 Uiso 0.457(16) 1 calc PR C 1
C41B C 0.2074(5) 0.1353(6) 0.4968(6) 0.042(6) Uani 0.457(16) 1 d PG C 1
H41B H 0.1963 0.1360 0.5441 0.050 Uiso 0.457(16) 1 calc PR C 1
C42B C 0.2308(6) 0.0876(5) 0.4725(8) 0.058(7) Uani 0.457(16) 1 d PGU C 1
H42B H 0.2357 0.0556 0.5032 0.069 Uiso 0.457(16) 1 calc PR C 1
C43B C 0.2471(6) 0.0866(5) 0.4032(9) 0.071(8) Uani 0.457(16) 1 d PGU C 1
H43B H 0.2631 0.0540 0.3865 0.086 Uiso 0.457(16) 1 calc PR C 1
C44B C 0.2399(5) 0.1334(6) 0.3582(7) 0.056(7) Uani 0.457(16) 1 d PG C 1
H44B H 0.2510 0.1328 0.3108 0.067 Uiso 0.457(16) 1 calc PR C 1
C33B C 0.2386(4) 0.2336(8) 0.2209(9) 0.041(5) Uani 0.58(3) 1 d PGU C 2
C34B C 0.2116(4) 0.2240(9) 0.1570(10) 0.060(6) Uani 0.58(3) 1 d PGU C 2
H34B H 0.1778 0.2224 0.1571 0.072 Uiso 0.58(3) 1 calc PR C 2
C35B C 0.2341(6) 0.2166(9) 0.0929(9) 0.095(9) Uani 0.58(3) 1 d PG C 2
H35B H 0.2157 0.2100 0.0492 0.114 Uiso 0.58(3) 1 calc PR C 2
C36B C 0.2836(6) 0.2189(7) 0.0927(11) 0.084(7) Uani 0.58(3) 1 d PGU C 2
H36B H 0.2990 0.2138 0.0488 0.101 Uiso 0.58(3) 1 calc PR C 2
C37B C 0.3106(4) 0.2285(6) 0.1566(12) 0.042(6) Uani 0.58(3) 1 d PGU C 2
H37B H 0.3444 0.2300 0.1564 0.050 Uiso 0.58(3) 1 calc PR C 2
C38B C 0.2881(4) 0.2359(7) 0.2207(11) 0.055(6) Uani 0.58(3) 1 d PGU C 2
H38B H 0.3066 0.2424 0.2643 0.066 Uiso 0.58(3) 1 calc PR C 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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 '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
N1 Pd1 N4 84.6(2) . . ?
N1 Pd1 P1 93.99(17) . . ?
N4 Pd1 P1 176.46(16) . . ?
N1 Pd1 P2 174.55(18) . . ?
N4 Pd1 P2 90.05(16) . . ?
P1 Pd1 P2 91.40(8) . . ?
C18 P1 C27 103.8(4) . . ?
C18 P1 C21 106.9(4) . . ?
C27 P1 C21 106.2(3) . . ?
C18 P1 Pd1 114.9(3) . . ?
C27 P1 Pd1 112.7(3) . . ?
C21 P1 Pd1 111.6(3) . . ?
C33A P2 C39A 90.9(8) . . ?
C33A P2 C20 104.3(8) . . ?
C39A P2 C20 109.0(5) . . ?
C33A P2 C39B 112.7(8) . . ?
C39A P2 C39B 22.3(4) . . ?
C20 P2 C39B 97.7(5) . . ?
C33A P2 C33B 9.4(8) . . ?
C39A P2 C33B 97.8(7) . . ?
C20 P2 C33B 107.8(6) . . ?
C39B P2 C33B 120.0(7) . . ?
C33A P2 Pd1 120.0(6) . . ?
C39A P2 Pd1 113.8(4) . . ?
C20 P2 Pd1 115.7(3) . . ?
C39B P2 Pd1 104.3(4) . . ?
C33B P2 Pd1 111.1(5) . . ?
S1B O2 S1A 49.2(3) . . ?
S1A O1 S1B 45.7(3) . . ?
F2A C45A F1A 104.4(9) . . ?
F2A C45A F3A 103.2(8) . . ?
F1A C45A F3A 102.9(9) . . ?
F2A C45A S1A 116.0(12) . . ?
F1A C45A S1A 112.1(13) . . ?
F3A C45A S1A 116.6(10) . . ?
F3B C45B F1B 104.9(9) . . ?
F3B C45B F2B 104.3(8) . . ?
F1B C45B F2B 103.9(9) . . ?
F3B C45B S1B 113.7(14) . . ?
F1B C45B S1B 113.9(13) . . ?
F2B C45B S1B 114.9(11) . . ?
O2 S1B O3B 118.5(9) . . ?
O2 S1B O1 106.5(5) . . ?
O3B S1B O1 123.4(7) . . ?
O2 S1B C45B 100.5(8) . . ?
O3B S1B C45B 101.9(10) . . ?
O1 S1B C45B 101.8(7) . . ?
O1 S1A O3A 122.2(7) . . ?
O1 S1A O2 111.6(4) . . ?
O3A S1A O2 115.2(7) . . ?
O1 S1A C45A 95.5(7) . . ?
O3A S1A C45A 101.2(8) . . ?
O2 S1A C45A 107.3(7) . . ?
F4 C46 F6 105.1(7) . . ?
F4 C46 F5 105.0(7) . . ?
F6 C46 F5 105.1(7) . . ?
F4 C46 S2A 113.6(6) . . ?
F6 C46 S2A 113.5(6) . . ?
F5 C46 S2A 113.6(6) . . ?
O5 S2A O4 122.8(5) . . ?
O5 S2A O6 103.4(7) . . ?
O4 S2A O6 111.4(6) . . ?
O5 S2A C46 109.1(3) . . ?
O4 S2A C46 109.0(3) . . ?
O6 S2A C46 98.4(4) . . ?
C5 N1 C1 117.6(7) . . ?
C5 N1 Pd1 121.2(5) . . ?
C1 N1 Pd1 120.4(6) . . ?
C7 N2 N3 102.7(6) . . ?
N2 N3 C8 114.0(6) . . ?
N2 N3 C9 120.1(6) . . ?
C8 N3 C9 125.7(6) . . ?
C13 N4 C17 116.5(7) . . ?
C13 N4 Pd1 125.6(5) . . ?
C17 N4 Pd1 117.9(5) . . ?
N1 C1 C2 122.8(8) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.5(8) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 114.8(8) . . ?
C4 C3 C6 123.6(7) . . ?
C2 C3 C6 121.6(7) . . ?
C3 C4 C5 122.5(8) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
N1 C5 C4 122.1(7) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C8 C6 C3 126.2(7) . . ?
C8 C6 C7 102.3(7) . . ?
C3 C6 C7 131.4(7) . . ?
N2 C7 C6 114.3(7) . . ?
N2 C7 H7 122.8 . . ?
C6 C7 H7 122.8 . . ?
N3 C8 C6 106.6(7) . . ?
N3 C8 H8 126.7 . . ?
C6 C8 H8 126.7 . . ?
N3 C9 C10 112.9(6) . . ?
N3 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C12 C10 C11 119.5(8) . . ?
C12 C10 C9 121.3(7) . . ?
C11 C10 C9 119.1(7) . . ?
C11 C11 C10 119.7(5) 6 . ?
C11 C11 H11 120.2 6 . ?
C10 C11 H11 120.2 . . ?
C10 C12 C12 120.8(5) . 6 ?
C10 C12 H12 119.6 . . ?
C12 C12 H12 119.6 6 . ?
N4 C13 C14 124.2(8) . . ?
N4 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C15 C14 C13 119.9(8) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 115.7(8) . . ?
C16 C15 C15 120.7(5) . 6 ?
C14 C15 C15 123.6(5) . 6 ?
C15 C16 C17 122.0(9) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
N4 C17 C16 121.6(8) . . ?
N4 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 P1 114.3(6) . . ?
C19 C18 H18A 108.7 . . ?
P1 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
P1 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 114.0(7) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 P2 112.5(6) . . ?
C19 C20 H20A 109.1 . . ?
P2 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
P2 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C26 C21 C22 118.6(8) . . ?
C26 C21 P1 120.4(7) . . ?
C22 C21 P1 121.1(6) . . ?
C23 C22 C21 120.0(8) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.7(9) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 118.6(9) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 121.0(9) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 121.9(9) . . ?
C21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 P1 119.0(4) . . ?
C32 C27 P1 120.9(4) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C34A C33A C38A 120.0 . . ?
C34A C33A P2 118.1(8) . . ?
C38A C33A P2 121.8(8) . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C33A C38A H38A 120.0 . . ?
C40A C39A C44A 120.0 . . ?
C40A C39A P2 115.3(6) . . ?
C44A C39A P2 124.7(6) . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C43A C44A C39A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C39A C44A H44A 120.0 . . ?
C40B C39B C44B 120.0 . . ?
C40B C39B P2 125.7(8) . . ?
C44B C39B P2 114.1(8) . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B C39B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C39B C44B H44B 120.0 . . ?
C34B C33B C38B 120.0 . . ?
C34B C33B P2 118.8(7) . . ?
C38B C33B P2 121.0(7) . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B C33B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C33B C38B H38B 120.0 . . ?
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 N1 2.092(6) . ?
Pd1 N4 2.097(6) . ?
Pd1 P1 2.267(2) . ?
Pd1 P2 2.269(2) . ?
P1 C18 1.803(8) . ?
P1 C27 1.802(5) . ?
P1 C21 1.805(8) . ?
P2 C33A 1.623(13) . ?
P2 C39A 1.813(9) . ?
P2 C20 1.816(9) . ?
P2 C39B 1.866(10) . ?
P2 C33B 1.987(14) . ?
O2 S1B 1.386(8) . ?
O2 S1A 1.486(7) . ?
O1 S1A 1.434(7) . ?
O1 S1B 1.623(8) . ?
C45A F2A 1.367(13) . ?
C45A F1A 1.373(14) . ?
C45A F3A 1.396(13) . ?
C45A S1A 1.7003(10) . ?
O3A S1A 1.450(12) . ?
C45B F3B 1.363(14) . ?
C45B F1B 1.371(14) . ?
C45B F2B 1.383(14) . ?
C45B S1B 1.7001(10) . ?
O3B S1B 1.429(15) . ?
F6 C46 1.319(6) . ?
O6 S2A 1.616(10) . ?
C46 F4 1.319(6) . ?
C46 F5 1.319(6) . ?
C46 S2A 1.728(13) . ?
S2A O5 1.371(4) . ?
S2A O4 1.372(4) . ?
N1 C5 1.310(10) . ?
N1 C1 1.322(10) . ?
N2 C7 1.320(9) . ?
N2 N3 1.346(8) . ?
N3 C8 1.358(9) . ?
N3 C9 1.468(9) . ?
N4 C13 1.318(10) . ?
N4 C17 1.329(10) . ?
C1 C2 1.395(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.350(11) . ?
C3 C6 1.420(10) . ?
C4 C5 1.389(11) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C8 1.389(11) . ?
C6 C7 1.423(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.516(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.326(11) . ?
C10 C11 1.424(11) . ?
C11 C11 1.333(16) 6 ?
C11 H11 0.9500 . ?
C12 C12 1.384(16) 6 ?
C12 H12 0.9500 . ?
C13 C14 1.380(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.361(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(12) . ?
C15 C15 1.432(15) 6 ?
C16 C17 1.380(13) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.548(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.317(12) . ?
C21 C22 1.420(11) . ?
C22 C23 1.392(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.423(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.329(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.424(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A C44A 1.3900 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
C39B C40B 1.3900 . ?
C39B C44B 1.3900 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C44B H44B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B C38B 1.3900 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 7 0 ' '
2 -0.009 0.500 -0.015 1873 872 ' '
3 0.413 0.000 0.224 1872 872 ' '
4 0.500 0.500 0.000 6 0 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336792
