#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:36:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179508 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/05/4340545.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_4340545
loop_
_publ_author_name
'Ray, Matthew J.'
'Bühl, Michael'
'Taylor, Laurence J.'
'Athukorala Arachchige, Kasun S.'
'Slawin, Alexandra M. Z.'
'Kilian, Petr'
_publ_section_title
;
 Synthetic and Structural Study of the Coordination Chemistry of a
 peri-Backbone-Supported Phosphino-Phosphonium Salt.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8538
_journal_page_last               8547
_journal_paper_doi               10.1021/ic501142v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C50 H58 Cl6 P4 Pd2'
_chemical_formula_sum            'C50 H58 Cl6 P4 Pd2'
_chemical_formula_weight         1208.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.806(7)
_cell_angle_beta                 103.380(8)
_cell_angle_gamma                109.196(8)
_cell_formula_units_Z            1
_cell_length_a                   8.6966(7)
_cell_length_b                   12.2811(11)
_cell_length_c                   12.9710(11)
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      3.25
_cell_volume                     1266.7(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.286
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12817
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             612.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.670
_refine_diff_density_min         -0.910
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4593
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0801P)²+11.7972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                3697
_reflns_number_total             4593
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic501142v_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4340542--4340546.cif.'
_cod_database_code               4340545
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-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
Pd1 Pd 1.05253(6) 1.00230(4) 0.37426(4) 0.01600(17) Uani 1.0 2 d .
Cl1 Cl 1.15917(19) 1.15280(12) 0.26791(11) 0.0190(4) Uani 1.0 2 d .
Cl2 Cl 0.6195(3) 0.20494(18) 0.08597(17) 0.0440(5) Uani 1.0 2 d .
Cl3 Cl 0.9238(3) 0.3746(2) 0.05312(19) 0.0488(6) Uani 1.0 2 d .
P1 P 0.9423(2) 0.87575(13) 0.48273(12) 0.0163(4) Uani 1.0 2 d .
P9 P 0.9886(2) 0.85860(13) 0.23882(13) 0.0171(4) Uani 1.0 2 d .
C1 C 0.7478(8) 0.7619(6) 0.4141(5) 0.0187(13) Uani 1.0 2 d .
C2 C 0.6234(8) 0.7300(6) 0.4679(5) 0.0216(14) Uani 1.0 2 d .
C3 C 0.4752(9) 0.6328(6) 0.4328(6) 0.0233(14) Uani 1.0 2 d .
C4 C 0.4555(8) 0.5660(6) 0.3427(6) 0.0209(14) Uani 1.0 2 d .
C5 C 0.5832(8) 0.5968(6) 0.2874(5) 0.0188(13) Uani 1.0 2 d .
C6 C 0.5462(8) 0.5161(6) 0.1994(5) 0.0205(14) Uani 1.0 2 d .
C7 C 0.6627(9) 0.5289(6) 0.1419(5) 0.0233(14) Uani 1.0 2 d .
C8 C 0.8077(9) 0.6303(6) 0.1668(5) 0.0217(14) Uani 1.0 2 d .
C9 C 0.8407(8) 0.7163(6) 0.2471(5) 0.0194(13) Uani 1.0 2 d .
C10 C 0.7301(8) 0.6969(6) 0.3169(5) 0.0182(13) Uani 1.0 2 d .
C11 C 0.3173(10) 0.4575(6) 0.2862(6) 0.0295(16) Uani 1.0 2 d .
C12 C 0.3750(9) 0.4257(6) 0.1889(6) 0.0246(15) Uani 1.0 2 d .
C13 C 1.0850(9) 0.7991(6) 0.5377(5) 0.0206(14) Uani 1.0 2 d .
C14 C 1.2554(9) 0.8621(7) 0.5800(6) 0.0273(15) Uani 1.0 2 d .
C15 C 1.3651(10) 0.8089(7) 0.6290(6) 0.0326(17) Uani 1.0 2 d .
C16 C 1.3062(10) 0.6910(7) 0.6385(6) 0.0323(17) Uani 1.0 2 d .
C17 C 1.1387(11) 0.6275(7) 0.5983(6) 0.0354(18) Uani 1.0 2 d .
C18 C 1.0278(9) 0.6806(6) 0.5492(5) 0.0230(14) Uani 1.0 2 d .
C19 C 0.8764(8) 0.9061(6) 0.1181(5) 0.0187(13) Uani 1.0 2 d .
C20 C 0.7236(9) 0.9292(6) 0.1414(6) 0.0266(15) Uani 1.0 2 d .
C21 C 0.8237(9) 0.8268(6) 0.0156(5) 0.0248(15) Uani 1.0 2 d .
C22 C 1.1698(8) 0.8324(6) 0.2068(5) 0.0196(14) Uani 1.0 2 d .
C23 C 1.2804(11) 0.8102(9) 0.3076(7) 0.045(3) Uani 1.0 2 d .
C24 C 1.2698(10) 0.9291(7) 0.1529(7) 0.0332(17) Uani 1.0 2 d .
C25 C 0.8400(11) 0.2676(10) 0.1331(7) 0.052(3) Uani 1.0 2 d .
H2 H 0.6377 0.7754 0.5317 0.0259 Uiso 1.0 2 calc R
H3 H 0.3908 0.6143 0.4713 0.0279 Uiso 1.0 2 calc R
H7 H 0.6474 0.4716 0.0869 0.0279 Uiso 1.0 2 calc R
H8 H 0.8875 0.6399 0.1255 0.0261 Uiso 1.0 2 calc R
H11A H 0.2095 0.4717 0.2628 0.0354 Uiso 1.0 2 calc R
H11B H 0.3027 0.3942 0.3335 0.0354 Uiso 1.0 2 calc R
H12A H 0.3825 0.3470 0.1907 0.0296 Uiso 1.0 2 calc R
H12B H 0.2959 0.4288 0.1214 0.0296 Uiso 1.0 2 calc R
H14 H 1.2959 0.9431 0.5747 0.0327 Uiso 1.0 2 calc R
H15 H 1.4809 0.8528 0.6563 0.0391 Uiso 1.0 2 calc R
H16 H 1.3817 0.6540 0.6728 0.0388 Uiso 1.0 2 calc R
H17 H 1.0991 0.5466 0.6043 0.0425 Uiso 1.0 2 calc R
H18 H 0.9119 0.6364 0.5231 0.0276 Uiso 1.0 2 calc R
H19 H 0.9547 0.9821 0.1056 0.0225 Uiso 1.0 2 calc R
H20A H 0.6400 0.8558 0.1496 0.0319 Uiso 1.0 2 calc R
H20B H 0.6737 0.9657 0.0823 0.0319 Uiso 1.0 2 calc R
H20C H 0.7598 0.9809 0.2072 0.0319 Uiso 1.0 2 calc R
H21A H 0.7738 0.8632 -0.0436 0.0298 Uiso 1.0 2 calc R
H21B H 0.7409 0.7526 0.0228 0.0298 Uiso 1.0 2 calc R
H21C H 0.9225 0.8136 0.0015 0.0298 Uiso 1.0 2 calc R
H22 H 1.1254 0.7602 0.1566 0.0235 Uiso 1.0 2 calc R
H23A H 1.3287 0.8804 0.3575 0.0546 Uiso 1.0 2 calc R
H23B H 1.3712 0.7891 0.2898 0.0546 Uiso 1.0 2 calc R
H23C H 1.2127 0.7467 0.3405 0.0546 Uiso 1.0 2 calc R
H24A H 1.3610 0.9086 0.1349 0.0399 Uiso 1.0 2 calc R
H24B H 1.3175 1.0006 0.2011 0.0399 Uiso 1.0 2 calc R
H24C H 1.1960 0.9407 0.0877 0.0399 Uiso 1.0 2 calc R
H25A H 0.8683 0.3026 0.2073 0.0625 Uiso 1.0 2 calc R
H25B H 0.8912 0.2065 0.1332 0.0625 Uiso 1.0 2 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Pd1 P1 173.35(7) yes . .
Cl1 Pd1 P1 96.50(6) yes . 2_776
Cl1 Pd1 P9 92.77(6) yes . .
P1 Pd1 P1 77.48(6) yes . 2_776
P1 Pd1 P9 92.76(6) yes . .
P1 Pd1 P9 167.10(6) yes 2_776 .
Pd1 P1 Pd1 102.52(7) yes . 2_776
Pd1 P1 C1 113.0(3) yes . .
Pd1 P1 C13 110.1(3) yes . .
Pd1 P1 C1 120.6(3) yes 2_776 .
Pd1 P1 C13 105.7(2) yes 2_776 .
C1 P1 C13 104.6(3) yes . .
Pd1 P9 C9 118.3(3) yes . .
Pd1 P9 C19 106.1(3) yes . .
Pd1 P9 C22 115.77(18) yes . .
C9 P9 C19 102.5(3) yes . .
C9 P9 C22 105.8(4) yes . .
C19 P9 C22 107.1(4) yes . .
P1 C1 C2 116.0(5) yes . .
P1 C1 C10 123.1(5) yes . .
C2 C1 C10 120.4(5) yes . .
C1 C2 C3 122.9(7) yes . .
C2 C3 C4 118.8(7) yes . .
C3 C4 C5 118.9(6) yes . .
C3 C4 C11 132.0(7) yes . .
C5 C4 C11 109.1(6) yes . .
C4 C5 C6 111.4(5) yes . .
C4 C5 C10 124.2(6) yes . .
C6 C5 C10 124.4(7) yes . .
C5 C6 C7 118.7(6) yes . .
C5 C6 C12 109.5(7) yes . .
C7 C6 C12 131.8(6) yes . .
C6 C7 C8 118.0(7) yes . .
C7 C8 C9 124.4(7) yes . .
P9 C9 C8 117.5(6) yes . .
P9 C9 C10 122.8(5) yes . .
C8 C9 C10 118.0(6) yes . .
C1 C10 C5 114.7(6) yes . .
C1 C10 C9 129.6(5) yes . .
C5 C10 C9 115.7(6) yes . .
C4 C11 C12 105.3(6) yes . .
C6 C12 C11 104.6(5) yes . .
P1 C13 C14 119.2(6) yes . .
P1 C13 C18 122.2(5) yes . .
C14 C13 C18 118.3(7) yes . .
C13 C14 C15 121.2(7) yes . .
C14 C15 C16 119.7(7) yes . .
C15 C16 C17 120.1(8) yes . .
C16 C17 C18 120.4(7) yes . .
C13 C18 C17 120.4(6) yes . .
P9 C19 C20 108.9(5) yes . .
P9 C19 C21 116.6(6) yes . .
C20 C19 C21 110.5(6) yes . .
P9 C22 C23 109.3(6) yes . .
P9 C22 C24 113.2(6) yes . .
C23 C22 C24 111.2(6) yes . .
Cl2 C25 Cl3 111.1(6) yes . .
C1 C2 H2 118.530 no . .
C3 C2 H2 118.527 no . .
C2 C3 H3 120.601 no . .
C4 C3 H3 120.593 no . .
C6 C7 H7 120.998 no . .
C8 C7 H7 120.998 no . .
C7 C8 H8 117.796 no . .
C9 C8 H8 117.784 no . .
C4 C11 H11A 110.693 no . .
C4 C11 H11B 110.692 no . .
C12 C11 H11A 110.690 no . .
C12 C11 H11B 110.695 no . .
H11A C11 H11B 108.795 no . .
C6 C12 H12A 110.831 no . .
C6 C12 H12B 110.832 no . .
C11 C12 H12A 110.842 no . .
C11 C12 H12B 110.838 no . .
H12A C12 H12B 108.881 no . .
C13 C14 H14 119.420 no . .
C15 C14 H14 119.425 no . .
C14 C15 H15 120.133 no . .
C16 C15 H15 120.144 no . .
C15 C16 H16 119.967 no . .
C17 C16 H16 119.969 no . .
C16 C17 H17 119.791 no . .
C18 C17 H17 119.793 no . .
C13 C18 H18 119.830 no . .
C17 C18 H18 119.820 no . .
P9 C19 H19 106.790 no . .
C20 C19 H19 106.792 no . .
C21 C19 H19 106.784 no . .
C19 C20 H20A 109.471 no . .
C19 C20 H20B 109.476 no . .
C19 C20 H20C 109.472 no . .
H20A C20 H20B 109.473 no . .
H20A C20 H20C 109.463 no . .
H20B C20 H20C 109.473 no . .
C19 C21 H21A 109.470 no . .
C19 C21 H21B 109.471 no . .
C19 C21 H21C 109.475 no . .
H21A C21 H21B 109.473 no . .
H21A C21 H21C 109.471 no . .
H21B C21 H21C 109.467 no . .
P9 C22 H22 107.639 no . .
C23 C22 H22 107.625 no . .
C24 C22 H22 107.639 no . .
C22 C23 H23A 109.470 no . .
C22 C23 H23B 109.471 no . .
C22 C23 H23C 109.471 no . .
H23A C23 H23B 109.468 no . .
H23A C23 H23C 109.478 no . .
H23B C23 H23C 109.471 no . .
C22 C24 H24A 109.473 no . .
C22 C24 H24B 109.471 no . .
C22 C24 H24C 109.476 no . .
H24A C24 H24B 109.467 no . .
H24A C24 H24C 109.469 no . .
H24B C24 H24C 109.472 no . .
Cl2 C25 H25A 109.412 no . .
Cl2 C25 H25B 109.408 no . .
Cl3 C25 H25A 109.415 no . .
Cl3 C25 H25B 109.413 no . .
H25A C25 H25B 108.018 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Pd1 Cl1 2.3908(16) yes .
Pd1 P1 2.2406(17) yes .
Pd1 P1 2.3504(18) yes 2_776
Pd1 P9 2.3077(18) yes .
Cl2 C25 1.766(9) yes .
Cl3 C25 1.758(11) yes .
P1 C1 1.822(6) yes .
P1 C13 1.821(8) yes .
P9 C9 1.820(6) yes .
P9 C19 1.854(7) yes .
P9 C22 1.841(8) yes .
C1 C2 1.375(10) yes .
C1 C10 1.433(10) yes .
C2 C3 1.413(8) yes .
C3 C4 1.362(10) yes .
C4 C5 1.412(11) yes .
C4 C11 1.506(8) yes .
C5 C6 1.406(9) yes .
C5 C10 1.420(8) yes .
C6 C7 1.362(11) yes .
C6 C12 1.511(9) yes .
C7 C8 1.419(8) yes .
C8 C9 1.383(10) yes .
C9 C10 1.435(11) yes .
C11 C12 1.551(12) yes .
C13 C14 1.397(9) yes .
C13 C18 1.396(10) yes .
C14 C15 1.371(12) yes .
C15 C16 1.386(12) yes .
C16 C17 1.376(11) yes .
C17 C18 1.379(12) yes .
C19 C20 1.540(12) yes .
C19 C21 1.521(9) yes .
C22 C23 1.520(11) yes .
C22 C24 1.510(10) yes .
C2 H2 0.950 no .
C3 H3 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C11 H11A 0.990 no .
C11 H11B 0.990 no .
C12 H12A 0.990 no .
C12 H12B 0.990 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C19 H19 1.000 no .
C20 H20A 0.980 no .
C20 H20B 0.980 no .
C20 H20C 0.980 no .
C21 H21A 0.980 no .
C21 H21B 0.980 no .
C21 H21C 0.980 no .
C22 H22 1.000 no .
C23 H23A 0.980 no .
C23 H23B 0.980 no .
C23 H23C 0.980 no .
C24 H24A 0.980 no .
C24 H24B 0.980 no .
C24 H24C 0.980 no .
C25 H25A 0.990 no .
C25 H25B 0.990 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Pd1 C20 3.514(7) no .
Cl1 C2 3.530(6) no 2_776
Cl1 C19 3.425(6) no .
P1 C9 3.376(7) no .
P9 C1 3.407(8) no .
C1 C4 2.817(8) no .
C1 C18 3.110(10) no .
C2 C5 2.725(10) no .
C3 C6 3.595(11) no .
C3 C10 2.868(11) no .
C4 C7 3.594(11) no .
C5 C8 2.707(11) no .
C6 C9 2.841(8) no .
C7 C10 2.864(10) no .
C8 C19 3.335(10) no .
C8 C21 3.119(10) no .
C8 C22 3.226(8) no .
C9 C20 3.311(11) no .
C9 C21 3.305(10) no .
C9 C23 3.500(11) no .
C10 C13 3.545(8) no .
C10 C18 3.546(9) no .
C13 C16 2.782(12) no .
C14 C17 2.755(11) no .
C15 C18 2.769(9) no .
C19 C24 3.261(11) no .
C21 C22 3.408(10) no .
Cl1 C11 3.520(7) no 1_665
Cl1 C12 3.558(7) no 1_665
Cl2 C20 3.588(7) no 2_665
Cl3 Cl3 3.380(4) no 2_765
C3 C16 3.498(12) no 1_455
C3 C23 3.392(14) no 1_455
C11 Cl1 3.520(7) no 1_445
C12 Cl1 3.558(7) no 1_445
C16 C3 3.498(12) no 1_655
C16 C25 3.575(14) no 2_766
C20 Cl2 3.588(7) no 2_665
C23 C3 3.392(14) no 1_655
C25 C16 3.575(14) no 2_766
Pd1 H2 3.1222 no 2_776
Pd1 H14 3.2072 no .
Pd1 H14 3.5098 no 2_776
Pd1 H19 3.3760 no .
Pd1 H20C 2.8697 no .
Pd1 H23A 3.2643 no .
Pd1 H24B 3.5747 no .
Cl1 H2 2.7279 no 2_776
Cl1 H19 2.7716 no .
Cl1 H20C 3.3174 no .
Cl1 H24B 2.8874 no .
P1 H2 2.7549 no .
P1 H14 2.8578 no .
P1 H14 3.4862 no 2_776
P1 H18 2.9289 no .
P9 H8 2.8081 no .
P9 H20A 2.9734 no .
P9 H20C 2.8269 no .
P9 H21B 3.0731 no .
P9 H21C 3.0061 no .
P9 H23A 2.9243 no .
P9 H23C 2.8367 no .
P9 H24B 2.9751 no .
P9 H24C 2.9336 no .
C1 H3 3.2982 no .
C1 H18 2.6431 no .
C2 H18 3.0360 no .
C3 H11A 2.9374 no .
C3 H11B 2.9326 no .
C4 H2 3.2368 no .
C4 H12A 3.1097 no .
C4 H12B 3.0798 no .
C5 H3 3.2570 no .
C5 H7 3.2496 no .
C5 H11A 3.0414 no .
C5 H11B 3.0372 no .
C5 H12A 3.0637 no .
C5 H12B 3.0210 no .
C5 H18 3.5715 no .
C6 H8 3.2294 no .
C6 H11A 3.1029 no .
C6 H11B 3.0730 no .
C7 H12A 2.9160 no .
C7 H12B 2.9624 no .
C7 H21B 3.1262 no .
C8 H20A 3.5165 no .
C8 H21B 2.4955 no .
C8 H21C 3.2105 no .
C8 H22 2.7334 no .
C8 H23C 3.5281 no .
C9 H7 3.3259 no .
C9 H20A 2.9308 no .
C9 H20C 3.5648 no .
C9 H21B 2.9221 no .
C9 H21C 3.5612 no .
C9 H22 2.8781 no .
C9 H23C 3.0738 no .
C10 H2 3.2876 no .
C10 H8 3.2676 no .
C10 H18 3.0130 no .
C10 H20A 3.0769 no .
C11 H3 2.8694 no .
C12 H7 2.8762 no .
C13 H15 3.2680 no .
C13 H17 3.2642 no .
C13 H23A 3.4520 no .
C13 H23C 3.1510 no .
C14 H16 3.2419 no .
C14 H18 3.2595 no .
C14 H20C 3.3966 no 2_776
C14 H23A 3.0920 no .
C14 H23C 3.2857 no .
C15 H17 3.2497 no .
C16 H14 3.2408 no .
C16 H18 3.2459 no .
C17 H15 3.2504 no .
C18 H14 3.2569 no .
C18 H16 3.2473 no .
C18 H23C 3.4339 no .
C19 H8 3.3035 no .
C19 H22 3.1964 no .
C19 H24B 3.5133 no .
C19 H24C 2.7915 no .
C20 H21A 2.6971 no .
C20 H21B 2.7060 no .
C20 H21C 3.3612 no .
C21 H8 2.8585 no .
C21 H20A 2.7101 no .
C21 H20B 2.7022 no .
C21 H20C 3.3574 no .
C21 H22 3.1821 no .
C21 H24C 2.9823 no .
C22 H8 2.7642 no .
C22 H19 3.1299 no .
C22 H21C 2.9622 no .
C23 H24A 2.6860 no .
C23 H24B 2.6990 no .
C23 H24C 3.3433 no .
C24 H19 2.9524 no .
C24 H21C 3.0580 no .
C24 H23A 2.6986 no .
C24 H23B 2.6909 no .
C24 H23C 3.3414 no .
H2 H3 2.3502 no .
H2 H18 3.3766 no .
H3 H11A 2.9907 no .
H3 H11B 2.9923 no .
H7 H8 2.3516 no .
H7 H12A 2.9394 no .
H7 H12B 3.0666 no .
H7 H21B 3.4358 no .
H8 H21B 2.3954 no .
H8 H21C 2.6693 no .
H8 H22 2.0527 no .
H8 H23C 3.3619 no .
H11A H12A 2.7586 no .
H11A H12B 2.2530 no .
H11B H12A 2.2531 no .
H11B H12B 2.7794 no .
H14 H15 2.3150 no .
H14 H20C 3.1558 no 2_776
H14 H23A 3.0113 no .
H15 H16 2.3377 no .
H16 H17 2.3225 no .
H17 H18 2.3237 no .
H19 H20A 2.8606 no .
H19 H20B 2.3315 no .
H19 H20C 2.3734 no .
H19 H21A 2.3140 no .
H19 H21B 2.8461 no .
H19 H21C 2.3556 no .
H19 H22 3.5101 no .
H19 H24B 3.0413 no .
H19 H24C 2.3743 no .
H20A H21A 2.9889 no .
H20A H21B 2.5341 no .
H20B H21A 2.5160 no .
H20B H21B 2.9902 no .
H20B H21C 3.5938 no .
H20C H21A 3.5867 no .
H20C H21B 3.5971 no .
H21A H24C 3.4707 no .
H21B H22 3.3616 no .
H21C H22 2.5969 no .
H21C H24A 3.5863 no .
H21C H24C 2.3710 no .
H22 H23A 2.8536 no .
H22 H23B 2.3355 no .
H22 H23C 2.3559 no .
H22 H24A 2.3287 no .
H22 H24B 2.8465 no .
H22 H24C 2.3454 no .
H23A H24A 2.9792 no .
H23A H24B 2.5288 no .
H23A H24C 3.5913 no .
H23B H24A 2.5064 no .
H23B H24B 2.9871 no .
H23B H24C 3.5792 no .
H23C H24A 3.5751 no .
H23C H24B 3.5885 no .
Cl1 H11B 2.8422 no 1_665
Cl1 H12A 2.8954 no 1_665
Cl1 H15 3.0805 no 2_876
Cl1 H21A 3.1118 no 2_775
Cl1 H21C 3.4598 no 2_775
Cl1 H25A 3.5469 no 1_565
Cl1 H25B 2.8422 no 1_565
Cl2 H7 3.2033 no .
Cl2 H12A 3.5685 no .
Cl2 H16 3.5592 no 2_766
Cl2 H20A 3.2591 no 2_665
Cl2 H20B 3.1269 no 1_545
Cl2 H20B 3.0720 no 2_665
Cl2 H21A 3.1526 no 2_665
Cl2 H21B 3.3373 no 2_665
Cl2 H24A 3.2329 no 2_765
Cl3 H7 3.1222 no .
Cl3 H8 3.5111 no .
Cl3 H8 3.1674 no 2_765
Cl3 H11A 3.1342 no 1_655
Cl3 H12B 2.9900 no 1_655
Cl3 H21C 3.1706 no 2_765
Cl3 H22 3.0316 no 2_765
C1 H23B 3.4246 no 1_455
C2 H11B 3.0601 no 2_666
C2 H15 3.5079 no 1_455
C2 H23B 3.0704 no 1_455
C3 H11B 3.2820 no 2_666
C3 H16 3.4217 no 1_455
C3 H23B 2.9001 no 1_455
C3 H23C 3.0795 no 1_455
C4 H16 3.4601 no 2_766
C4 H23B 3.1079 no 1_455
C4 H23C 3.5269 no 1_455
C5 H16 3.2301 no 2_766
C5 H23B 3.4448 no 1_455
C6 H16 2.8244 no 2_766
C7 H7 3.5168 no 2_665
C7 H12B 3.5448 no 2_665
C7 H16 3.3130 no 2_766
C11 H16 3.2770 no 2_766
C11 H18 3.5033 no 2_666
C12 H16 2.8818 no 2_766
C12 H21B 3.2328 no 2_665
C13 H25A 3.5347 no 2_766
C14 H25A 3.5998 no 2_766
C15 H2 3.0661 no 1_655
C15 H3 3.2207 no 1_655
C15 H24B 3.2777 no 2_876
C15 H25A 3.2790 no 2_766
C16 H2 3.3510 no 1_655
C16 H3 2.6958 no 1_655
C16 H12A 3.2459 no 2_766
C16 H25A 2.7915 no 2_766
C17 H3 3.0730 no 1_655
C17 H17 3.1894 no 2_766
C17 H18 3.4319 no 2_766
C17 H25A 2.6734 no 2_766
C18 H11B 3.4273 no 2_666
C18 H17 3.1261 no 2_766
C18 H25A 3.0618 no 2_766
C19 H24C 3.3476 no 2_775
C20 H24A 3.0608 no 1_455
C20 H24C 3.4978 no 2_775
C20 H25B 3.2486 no 1_565
C21 H12A 3.1679 no 2_665
C21 H12B 3.3071 no 2_665
C21 H19 3.1968 no 2_775
C21 H24C 3.2096 no 2_775
C21 H25B 3.5907 no 2_765
C23 H3 3.4541 no 1_655
C24 H15 3.3935 no 2_876
C24 H20B 3.4063 no 2_775
C24 H21A 3.0256 no 2_775
C25 H7 3.4326 no .
C25 H11A 3.3939 no 1_655
C25 H20B 3.4985 no 1_545
C25 H20C 3.5492 no 1_545
C25 H21C 3.3588 no 2_765
H2 C15 3.0661 no 1_455
H2 C16 3.3510 no 1_455
H2 H11B 2.8390 no 2_666
H2 H15 2.6850 no 1_455
H2 H16 3.2113 no 1_455
H2 H23B 3.4863 no 1_455
H3 C15 3.2207 no 1_455
H3 C16 2.6958 no 1_455
H3 C17 3.0730 no 1_455
H3 C23 3.4541 no 1_455
H3 H11B 3.2555 no 2_666
H3 H15 3.5176 no 1_455
H3 H16 2.6761 no 1_455
H3 H17 3.2837 no 1_455
H3 H18 3.3440 no 2_666
H3 H23B 3.2212 no 1_455
H3 H23C 2.9045 no 1_455
H7 Cl2 3.2033 no .
H7 Cl3 3.1222 no .
H7 C7 3.5168 no 2_665
H7 C25 3.4326 no .
H7 H7 3.2686 no 2_665
H7 H12B 3.0580 no 2_665
H7 H16 3.5216 no 2_766
H7 H21B 3.5444 no 2_665
H7 H25A 3.4300 no .
H8 Cl3 3.5111 no .
H8 Cl3 3.1674 no 2_765
H8 H12B 3.1919 no 2_665
H11A Cl3 3.1342 no 1_455
H11A C25 3.3939 no 1_455
H11A H17 3.4609 no 2_666
H11A H18 3.3362 no 2_666
H11A H23C 3.4997 no 1_455
H11A H25A 2.9245 no 1_455
H11A H25B 3.5856 no 1_455
H11B Cl1 2.8422 no 1_445
H11B C2 3.0601 no 2_666
H11B C3 3.2820 no 2_666
H11B C18 3.4273 no 2_666
H11B H2 2.8390 no 2_666
H11B H3 3.2555 no 2_666
H11B H16 3.0102 no 2_766
H11B H18 2.8720 no 2_666
H11B H25A 3.5368 no 1_455
H12A Cl1 2.8954 no 1_445
H12A Cl2 3.5685 no .
H12A C16 3.2459 no 2_766
H12A C21 3.1679 no 2_665
H12A H15 3.5113 no 2_766
H12A H16 2.3821 no 2_766
H12A H21A 2.9162 no 2_665
H12A H21B 2.8263 no 2_665
H12A H21C 3.2407 no 2_665
H12B Cl3 2.9900 no 1_455
H12B C7 3.5448 no 2_665
H12B C21 3.3071 no 2_665
H12B H7 3.0580 no 2_665
H12B H8 3.1919 no 2_665
H12B H21A 3.5257 no 2_665
H12B H21B 2.7757 no 2_665
H12B H21C 3.1241 no 2_665
H14 H23A 3.1768 no 2_876
H15 Cl1 3.0805 no 2_876
H15 C2 3.5079 no 1_655
H15 C24 3.3935 no 2_876
H15 H2 2.6850 no 1_655
H15 H3 3.5176 no 1_655
H15 H12A 3.5113 no 2_766
H15 H23A 3.1782 no 2_876
H15 H24B 2.4632 no 2_876
H16 Cl2 3.5592 no 2_766
H16 C3 3.4217 no 1_655
H16 C4 3.4601 no 2_766
H16 C5 3.2301 no 2_766
H16 C6 2.8244 no 2_766
H16 C7 3.3130 no 2_766
H16 C11 3.2770 no 2_766
H16 C12 2.8818 no 2_766
H16 H2 3.2113 no 1_655
H16 H3 2.6761 no 1_655
H16 H7 3.5216 no 2_766
H16 H11B 3.0102 no 2_766
H16 H12A 2.3821 no 2_766
H16 H25A 3.1204 no 2_766
H17 C17 3.1894 no 2_766
H17 C18 3.1261 no 2_766
H17 H3 3.2837 no 1_655
H17 H11A 3.4609 no 2_666
H17 H17 2.8394 no 2_766
H17 H18 2.7338 no 2_766
H17 H25A 2.9481 no 2_766
H18 C11 3.5033 no 2_666
H18 C17 3.4319 no 2_766
H18 H3 3.3440 no 2_666
H18 H11A 3.3362 no 2_666
H18 H11B 2.8720 no 2_666
H18 H17 2.7338 no 2_766
H18 H25A 3.5125 no 2_766
H19 C21 3.1968 no 2_775
H19 H19 3.0192 no 2_775
H19 H21A 2.7925 no 2_775
H19 H21C 2.8958 no 2_775
H19 H24C 2.8746 no 2_775
H19 H25B 3.0156 no 1_565
H20A Cl2 3.2591 no 2_665
H20A H23B 3.1923 no 1_455
H20A H24A 2.6775 no 1_455
H20B Cl2 3.1269 no 1_565
H20B Cl2 3.0720 no 2_665
H20B C24 3.4063 no 2_775
H20B C25 3.4985 no 1_565
H20B H24A 2.8243 no 1_455
H20B H24A 3.2320 no 2_775
H20B H24C 2.7995 no 2_775
H20B H25B 2.9073 no 1_565
H20C C25 3.5492 no 1_565
H20C H24A 3.1850 no 1_455
H20C H25B 2.8995 no 1_565
H21A Cl1 3.1118 no 2_775
H21A Cl2 3.1526 no 2_665
H21A C24 3.0256 no 2_775
H21A H12A 2.9162 no 2_665
H21A H12B 3.5257 no 2_665
H21A H19 2.7925 no 2_775
H21A H24A 3.4992 no 2_775
H21A H24B 2.7964 no 2_775
H21A H24C 2.4273 no 2_775
H21B Cl2 3.3373 no 2_665
H21B C12 3.2328 no 2_665
H21B H7 3.5444 no 2_665
H21B H12A 2.8263 no 2_665
H21B H12B 2.7757 no 2_665
H21C Cl1 3.4598 no 2_775
H21C Cl3 3.1706 no 2_765
H21C C25 3.3588 no 2_765
H21C H12A 3.2407 no 2_665
H21C H12B 3.1241 no 2_665
H21C H19 2.8958 no 2_775
H21C H25B 2.7013 no 2_765
H22 Cl3 3.0316 no 2_765
H23A H14 3.1768 no 2_876
H23A H15 3.1782 no 2_876
H23B C1 3.4246 no 1_655
H23B C2 3.0704 no 1_655
H23B C3 2.9001 no 1_655
H23B C4 3.1079 no 1_655
H23B C5 3.4448 no 1_655
H23B H2 3.4863 no 1_655
H23B H3 3.2212 no 1_655
H23B H20A 3.1923 no 1_655
H23C C3 3.0795 no 1_655
H23C C4 3.5269 no 1_655
H23C H3 2.9045 no 1_655
H23C H11A 3.4997 no 1_655
H24A Cl2 3.2329 no 2_765
H24A C20 3.0608 no 1_655
H24A H20A 2.6775 no 1_655
H24A H20B 2.8243 no 1_655
H24A H20B 3.2320 no 2_775
H24A H20C 3.1850 no 1_655
H24A H21A 3.4992 no 2_775
H24B C15 3.2777 no 2_876
H24B H15 2.4632 no 2_876
H24B H21A 2.7964 no 2_775
H24C C19 3.3476 no 2_775
H24C C20 3.4978 no 2_775
H24C C21 3.2096 no 2_775
H24C H19 2.8746 no 2_775
H24C H20B 2.7995 no 2_775
H24C H21A 2.4273 no 2_775
H24C H25B 3.1619 no 2_765
H25A Cl1 3.5469 no 1_545
H25A C13 3.5347 no 2_766
H25A C14 3.5998 no 2_766
H25A C15 3.2790 no 2_766
H25A C16 2.7915 no 2_766
H25A C17 2.6734 no 2_766
H25A C18 3.0618 no 2_766
H25A H7 3.4300 no .
H25A H11A 2.9245 no 1_655
H25A H11B 3.5368 no 1_655
H25A H16 3.1204 no 2_766
H25A H17 2.9481 no 2_766
H25A H18 3.5125 no 2_766
H25B Cl1 2.8422 no 1_545
H25B C20 3.2486 no 1_545
H25B C21 3.5907 no 2_765
H25B H11A 3.5856 no 1_655
H25B H19 3.0156 no 1_545
H25B H20B 2.9073 no 1_545
H25B H20C 2.8995 no 1_545
H25B H21C 2.7013 no 2_765
H25B H24C 3.1619 no 2_765
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 P1 Pd1 177.16(7) no . 2_776 2_776
Cl1 Pd1 P1 C1 -56.21(10) no . 2_776 2_776
Cl1 Pd1 P1 C13 61.81(8) no . 2_776 2_776
Cl1 Pd1 P9 C9 -161.55(10) no . . .
Cl1 Pd1 P9 C19 -47.33(8) no . . .
Cl1 Pd1 P9 C22 71.32(9) no . . .
P1 Pd1 P1 Pd1 0.00(7) no . 2_776 2_776
P1 Pd1 P1 C1 126.63(10) no . 2_776 2_776
P1 Pd1 P1 C13 -115.35(8) no . 2_776 2_776
P1 Pd1 P1 Pd1 -0.00(6) no 2_776 . 2_776
P1 Pd1 P1 C1 131.33(11) no 2_776 . .
P1 Pd1 P1 C13 -112.14(8) no 2_776 . .
P1 Pd1 P9 C9 14.76(11) no . . .
P1 Pd1 P9 C19 128.99(8) no . . .
P1 Pd1 P9 C22 -112.37(9) no . . .
P9 Pd1 P1 Pd1 -171.48(7) no . . 2_776
P9 Pd1 P1 C1 -40.15(11) no . . .
P9 Pd1 P1 C13 76.38(8) no . . .
Pd1 P1 C1 C2 -140.1(4) no . . .
Pd1 P1 C1 C10 48.4(6) no . . .
Pd1 P1 C13 C14 47.3(5) no . . .
Pd1 P1 C13 C18 -139.4(5) no . . .
Pd1 P1 C1 C2 -18.5(6) no 2_776 . .
Pd1 P1 C1 C10 170.1(4) no 2_776 . .
Pd1 P1 C13 C14 -62.7(5) no 2_776 . .
Pd1 P1 C13 C18 110.5(5) no 2_776 . .
C1 P1 C13 C14 169.0(5) no . . .
C1 P1 C13 C18 -17.7(6) no . . .
C13 P1 C1 C2 100.1(5) no . . .
C13 P1 C1 C10 -71.3(6) no . . .
Pd1 P9 C9 C8 -178.2(4) no . . .
Pd1 P9 C9 C10 16.8(6) no . . .
Pd1 P9 C19 C20 -55.7(3) no . . .
Pd1 P9 C19 C21 178.5(4) no . . .
Pd1 P9 C22 C23 53.8(4) no . . .
Pd1 P9 C22 C24 -70.7(4) no . . .
C9 P9 C19 C20 69.0(4) no . . .
C9 P9 C19 C21 -56.8(5) no . . .
C19 P9 C9 C8 65.7(6) no . . .
C19 P9 C9 C10 -99.4(5) no . . .
C9 P9 C22 C23 -79.4(4) no . . .
C9 P9 C22 C24 156.1(4) no . . .
C22 P9 C9 C8 -46.4(6) no . . .
C22 P9 C9 C10 148.6(5) no . . .
C19 P9 C22 C23 171.9(3) no . . .
C19 P9 C22 C24 47.3(4) no . . .
C22 P9 C19 C20 -179.9(3) no . . .
C22 P9 C19 C21 54.3(5) no . . .
P1 C1 C2 C3 -170.8(5) no . . .
P1 C1 C10 C5 167.4(5) no . . .
P1 C1 C10 C9 -10.7(11) no . . .
C2 C1 C10 C5 -3.7(10) no . . .
C2 C1 C10 C9 178.2(7) no . . .
C10 C1 C2 C3 0.9(11) no . . .
C1 C2 C3 C4 1.4(11) no . . .
C2 C3 C4 C5 -0.5(10) no . . .
C2 C3 C4 C11 178.6(7) no . . .
C3 C4 C5 C6 177.4(6) no . . .
C3 C4 C5 C10 -2.8(11) no . . .
C3 C4 C11 C12 -179.5(8) no . . .
C5 C4 C11 C12 -0.3(8) no . . .
C11 C4 C5 C6 -1.9(8) no . . .
C11 C4 C5 C10 177.9(6) no . . .
C4 C5 C6 C7 -175.4(6) no . . .
C4 C5 C6 C12 3.5(8) no . . .
C4 C5 C10 C1 4.8(10) no . . .
C4 C5 C10 C9 -176.9(6) no . . .
C6 C5 C10 C1 -175.4(6) no . . .
C6 C5 C10 C9 3.0(10) no . . .
C10 C5 C6 C7 4.7(11) no . . .
C10 C5 C6 C12 -176.4(6) no . . .
C5 C6 C7 C8 -6.8(10) no . . .
C5 C6 C12 C11 -3.5(8) no . . .
C7 C6 C12 C11 175.2(7) no . . .
C12 C6 C7 C8 174.6(7) no . . .
C6 C7 C8 C9 1.4(11) no . . .
C7 C8 C9 P9 -159.4(6) no . . .
C7 C8 C9 C10 6.4(11) no . . .
P9 C9 C10 C1 -25.1(10) no . . .
P9 C9 C10 C5 156.8(5) no . . .
C8 C9 C10 C1 169.9(6) no . . .
C8 C9 C10 C5 -8.1(9) no . . .
C4 C11 C12 C6 2.3(7) no . . .
P1 C13 C14 C15 175.3(5) no . . .
P1 C13 C18 C17 -175.3(5) no . . .
C14 C13 C18 C17 -2.0(11) no . . .
C18 C13 C14 C15 1.8(11) no . . .
C13 C14 C15 C16 -1.0(12) no . . .
C14 C15 C16 C17 0.4(12) no . . .
C15 C16 C17 C18 -0.6(12) no . . .
C16 C17 C18 C13 1.4(12) no . . .
