#------------------------------------------------------------------------------
#$Date: 2022-09-27 01:50:50 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711339.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_7711339
loop_
_publ_author_name
'Santamaría, Nazaret'
'Velasco, Clara'
'Marín, Mario'
'Maya, Celia'
'Nicasio, M. Carmen'
_publ_section_title
;
 LPdCl2(amine) Complexes Supported by Terphenyl Phosphanes: Applications
 in Aryl Amination Reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01354A
_journal_year                    2022
_chemical_formula_moiety         '2(C32 H39 Cl2 P Pd), C H2 Cl2'
_chemical_formula_sum            'C65 H80 Cl6 P2 Pd2'
_chemical_formula_weight         1348.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-15 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                95.311(3)
_cell_angle_beta                 98.986(3)
_cell_angle_gamma                98.963(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9169(8)
_cell_length_b                   15.0027(9)
_cell_length_c                   15.8900(10)
_cell_measurement_reflns_used    7366
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.45
_cell_volume                     2982.7(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65774
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.679
_diffrn_reflns_theta_min         1.589
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.8616.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       prism
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         18172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²+1.4602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11246
_reflns_number_total             18172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01354a2.cif
_cod_data_source_block           mmr1416a
_cod_database_code               7711339
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.893
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C60A, C60B}
{C61A, C61B}
3. Uiso/Uaniso restraints and constraints
Uanis(C60A) = Uanis(C60B)
Uanis(C61A) = Uanis(C61B)
4. Others
 Sof(C60B)=Sof(H60B)=Sof(C61B)=Sof(H61C)=Sof(H61D)=Sof(C62B)=Sof(H62C)=
 Sof(H62D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=Sof(C64B)=Sof(H64C)=Sof(H64D)=1-FVAR(1)
 Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(C62A)=Sof(H62A)=
 Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(C64A)=Sof(H64A)=Sof(H64B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C23(H23), C28(H28), C55(H55), C60A(H60A), C60B(H60B)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C56(H56A,H56B),
 C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C61A(H61A,H61B), C62A(H62A,
 H62B), C63A(H63A,H63B), C64A(H64A,H64B), C61B(H61C,H61D), C62B(H62C,H62D),
 C63B(H63C,H63D), C64B(H64C,H64D), C65(H65A,H65B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C49(H49),
  C50(H50), C51(H51)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.56123(2) 0.08536(2) 0.94610(2) 0.02158(8) Uani 1 1 d . . . . .
Cl1 Cl 0.57291(8) 0.09365(6) 0.80473(6) 0.0265(2) Uani 1 1 d . . . . .
Cl2 Cl 0.55055(7) 0.06348(6) 1.08877(6) 0.0248(2) Uani 1 1 d . . . . .
P1 P 0.66592(7) 0.22222(6) 0.97195(6) 0.0197(2) Uani 1 1 d . . . . .
C1 C 0.5921(3) 0.3070(2) 0.9201(2) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.6354(3) 0.3735(2) 0.8722(2) 0.0247(8) Uani 1 1 d . . . . .
C3 C 0.5687(3) 0.4243(3) 0.8274(3) 0.0348(10) Uani 1 1 d . . . . .
H3 H 0.597902 0.466404 0.792562 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4611(3) 0.4156(3) 0.8318(3) 0.0389(11) Uani 1 1 d . . . . .
H4 H 0.417229 0.451152 0.801026 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4200(3) 0.3542(3) 0.8819(3) 0.0332(10) Uani 1 1 d . . . . .
H5 H 0.347043 0.349056 0.886833 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4815(3) 0.2992(2) 0.9257(3) 0.0265(9) Uani 1 1 d . . . . .
C7 C 0.7504(3) 0.4025(2) 0.8644(2) 0.0251(8) Uani 1 1 d . . . . .
C8 C 0.8107(3) 0.4784(2) 0.9189(3) 0.0311(10) Uani 1 1 d . . . . .
C9 C 0.9145(3) 0.5071(3) 0.9079(3) 0.0368(11) Uani 1 1 d . . . . .
H9 H 0.957199 0.556994 0.945097 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9569(4) 0.4648(3) 0.8441(3) 0.0415(12) Uani 1 1 d . . . . .
H10 H 1.029486 0.483192 0.839962 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8943(3) 0.3956(3) 0.7859(3) 0.0361(10) Uani 1 1 d . . . . .
H11 H 0.922747 0.368753 0.740132 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7899(3) 0.3654(3) 0.7947(3) 0.0296(9) Uani 1 1 d . . . . .
C13 C 0.7662(4) 0.5341(3) 0.9832(3) 0.0432(12) Uani 1 1 d . . . . .
H13A H 0.817827 0.549153 1.036742 0.065 Uiso 1 1 calc R U . . .
H13B H 0.699958 0.499429 0.994339 0.065 Uiso 1 1 calc R U . . .
H13C H 0.751696 0.590323 0.960428 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7189(3) 0.2960(3) 0.7255(3) 0.0340(10) Uani 1 1 d . . . . .
H14A H 0.679650 0.248423 0.752401 0.051 Uiso 1 1 calc R U . . .
H14B H 0.762780 0.268710 0.688800 0.051 Uiso 1 1 calc R U . . .
H14C H 0.668422 0.326094 0.690665 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4195(3) 0.2358(2) 0.9753(3) 0.0267(9) Uani 1 1 d . . . . .
C16 C 0.4195(3) 0.2597(3) 1.0631(3) 0.0301(9) Uani 1 1 d . . . . .
C17 C 0.3558(4) 0.2023(3) 1.1057(3) 0.0415(11) Uani 1 1 d . . . . .
H17 H 0.357308 0.216809 1.165400 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2905(4) 0.1248(3) 1.0626(3) 0.0465(12) Uani 1 1 d . . . . .
H18 H 0.250061 0.084783 1.093039 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2841(3) 0.1054(3) 0.9749(3) 0.0388(11) Uani 1 1 d . . . . .
H19 H 0.236046 0.053725 0.945031 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3463(3) 0.1600(3) 0.9302(3) 0.0304(9) Uani 1 1 d . . . . .
C21 C 0.4768(4) 0.3482(3) 1.1115(3) 0.0392(11) Uani 1 1 d . . . . .
H21A H 0.424945 0.386112 1.125247 0.059 Uiso 1 1 calc R U . . .
H21B H 0.523267 0.379572 1.076290 0.059 Uiso 1 1 calc R U . . .
H21C H 0.519761 0.337084 1.164753 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3284(3) 0.1398(3) 0.8332(3) 0.0376(10) Uani 1 1 d . . . . .
H22A H 0.322288 0.074241 0.817132 0.056 Uiso 1 1 calc R U . . .
H22B H 0.388667 0.172228 0.811392 0.056 Uiso 1 1 calc R U . . .
H22C H 0.262779 0.159716 0.808451 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7898(3) 0.2108(2) 0.9299(2) 0.0238(8) Uani 1 1 d . . . . .
H23 H 0.775666 0.220212 0.867902 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8968(3) 0.2723(2) 0.9693(3) 0.0274(9) Uani 1 1 d . . . . .
H24A H 0.899878 0.334040 0.951438 0.033 Uiso 1 1 calc R U . . .
H24B H 0.909212 0.276915 1.032699 0.033 Uiso 1 1 calc R U . . .
C25 C 0.9772(3) 0.2222(3) 0.9319(3) 0.0352(10) Uani 1 1 d . . . . .
H25A H 1.050351 0.244214 0.963660 0.042 Uiso 1 1 calc R U . . .
H25B H 0.975485 0.229437 0.870426 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9377(4) 0.1226(3) 0.9443(3) 0.0420(11) Uani 1 1 d . . . . .
H26A H 0.967347 0.109803 1.002402 0.050 Uiso 1 1 calc R U . . .
H26B H 0.958968 0.080292 0.901214 0.050 Uiso 1 1 calc R U . . .
C27 C 0.8152(3) 0.1124(2) 0.9324(3) 0.0289(9) Uani 1 1 d . . . . .
H27A H 0.788440 0.084711 0.980781 0.035 Uiso 1 1 calc R U . . .
H27B H 0.781553 0.073620 0.878273 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7011(3) 0.2624(2) 1.0868(2) 0.0232(8) Uani 1 1 d . . . . .
H28 H 0.633258 0.253383 1.110259 0.028 Uiso 1 1 calc R U . . .
C29 C 0.7505(3) 0.3634(2) 1.1109(3) 0.0296(9) Uani 1 1 d . . . . .
H29A H 0.807400 0.381703 1.077716 0.036 Uiso 1 1 calc R U . . .
H29B H 0.695964 0.402802 1.101577 0.036 Uiso 1 1 calc R U . . .
C30 C 0.7949(3) 0.3669(3) 1.2054(3) 0.0333(10) Uani 1 1 d . . . . .
H30A H 0.847605 0.423068 1.226016 0.040 Uiso 1 1 calc R U . . .
H30B H 0.737516 0.364157 1.240192 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8470(3) 0.2838(3) 1.2096(3) 0.0359(10) Uani 1 1 d . . . . .
H31A H 0.849663 0.262993 1.267099 0.043 Uiso 1 1 calc R U . . .
H31B H 0.920512 0.297314 1.197812 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7788(3) 0.2111(2) 1.1411(2) 0.0274(9) Uani 1 1 d . . . . .
H32A H 0.738726 0.162916 1.167913 0.033 Uiso 1 1 calc R U . . .
H32B H 0.823575 0.183021 1.104842 0.033 Uiso 1 1 calc R U . . .
Pd2 Pd 0.97054(2) 0.88692(2) 0.52477(2) 0.01917(8) Uani 1 1 d . . . . .
Cl3 Cl 1.07602(7) 0.78036(6) 0.56026(6) 0.0271(2) Uani 1 1 d . . . . .
Cl4 Cl 0.87527(7) 1.00032(5) 0.48129(6) 0.02263(19) Uani 1 1 d . . . . .
P2 P 0.82986(7) 0.78077(6) 0.53121(6) 0.01728(19) Uani 1 1 d . . . . .
C33 C 0.8353(3) 0.7549(2) 0.6452(2) 0.0199(7) Uani 1 1 d . . . . .
C34 C 0.8162(3) 0.6674(2) 0.6714(2) 0.0211(8) Uani 1 1 d . . . . .
C35 C 0.8339(3) 0.6573(3) 0.7588(2) 0.0282(9) Uani 1 1 d . . . . .
H35 H 0.821104 0.597933 0.775543 0.034 Uiso 1 1 calc R U . . .
C36 C 0.8691(3) 0.7296(3) 0.8211(3) 0.0312(9) Uani 1 1 d . . . . .
H36 H 0.883033 0.720691 0.879887 0.037 Uiso 1 1 calc R U . . .
C37 C 0.8837(3) 0.8158(3) 0.7966(2) 0.0270(8) Uani 1 1 d . . . . .
H37 H 0.905707 0.866644 0.839444 0.032 Uiso 1 1 calc R U . . .
C38 C 0.8670(3) 0.8302(2) 0.7103(2) 0.0214(8) Uani 1 1 d . . . . .
C39 C 0.7716(3) 0.5786(2) 0.6162(2) 0.0222(8) Uani 1 1 d . . . . .
C40 C 0.8413(3) 0.5226(2) 0.5887(2) 0.0254(8) Uani 1 1 d . . . . .
C41 C 0.7984(4) 0.4388(3) 0.5406(3) 0.0349(10) Uani 1 1 d . . . . .
H41 H 0.843674 0.401723 0.518700 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6885(4) 0.4097(3) 0.5250(3) 0.0408(12) Uani 1 1 d . . . . .
H42 H 0.658963 0.353827 0.490307 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6227(3) 0.4608(3) 0.5592(3) 0.0356(11) Uani 1 1 d . . . . .
H43 H 0.548534 0.437810 0.550315 0.043 Uiso 1 1 calc R U . . .
C44 C 0.6615(3) 0.5456(2) 0.6065(3) 0.0270(9) Uani 1 1 d . . . . .
C45 C 0.9602(3) 0.5504(3) 0.6137(3) 0.0347(10) Uani 1 1 d . . . . .
H45A H 0.980778 0.613923 0.604373 0.052 Uiso 1 1 calc R U . . .
H45B H 0.995354 0.511547 0.578483 0.052 Uiso 1 1 calc R U . . .
H45C H 0.981694 0.543789 0.674377 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5872(3) 0.5947(3) 0.6495(3) 0.0351(10) Uani 1 1 d . . . . .
H46A H 0.517437 0.585013 0.612169 0.053 Uiso 1 1 calc R U . . .
H46B H 0.616197 0.659903 0.660087 0.053 Uiso 1 1 calc R U . . .
H46C H 0.579484 0.571302 0.704129 0.053 Uiso 1 1 calc R U . . .
C47 C 0.8798(3) 0.9298(2) 0.6981(2) 0.0227(8) Uani 1 1 d . . . . .
C48 C 0.7905(3) 0.9719(2) 0.6882(2) 0.0261(8) Uani 1 1 d . . . . .
C49 C 0.8039(4) 1.0649(3) 0.6814(3) 0.0346(10) Uani 1 1 d . . . . .
H49 H 0.743157 1.093412 0.671144 0.042 Uiso 1 1 calc R U . . .
C50 C 0.9043(4) 1.1160(3) 0.6894(3) 0.0359(10) Uani 1 1 d . . . . .
H50 H 0.912251 1.179031 0.683785 0.043 Uiso 1 1 calc R U . . .
C51 C 0.9926(3) 1.0756(3) 0.7056(3) 0.0309(9) Uani 1 1 d . . . . .
H51 H 1.061428 1.111692 0.712650 0.037 Uiso 1 1 calc R U . . .
C52 C 0.9832(3) 0.9826(2) 0.7119(2) 0.0243(8) Uani 1 1 d . . . . .
C53 C 0.6794(3) 0.9218(3) 0.6895(3) 0.0326(9) Uani 1 1 d . . . . .
H53A H 0.678894 0.856140 0.682353 0.049 Uiso 1 1 calc R U . . .
H53B H 0.629268 0.937504 0.642549 0.049 Uiso 1 1 calc R U . . .
H53C H 0.658268 0.939370 0.744435 0.049 Uiso 1 1 calc R U . . .
C54 C 1.0815(3) 0.9431(3) 0.7378(3) 0.0320(9) Uani 1 1 d . . . . .
H54A H 1.140423 0.974919 0.714048 0.048 Uiso 1 1 calc R U . . .
H54B H 1.068303 0.878376 0.715746 0.048 Uiso 1 1 calc R U . . .
H54C H 1.099949 0.950014 0.800553 0.048 Uiso 1 1 calc R U . . .
C55 C 0.8368(3) 0.6795(2) 0.4575(2) 0.0226(8) Uani 1 1 d . . . . .
H55 H 0.882378 0.642679 0.491512 0.027 Uiso 1 1 calc R U . . .
C56 C 0.8927(3) 0.7042(3) 0.3811(3) 0.0323(9) Uani 1 1 d . . . . .
H56A H 0.884700 0.766316 0.368089 0.039 Uiso 1 1 calc R U . . .
H56B H 0.969489 0.701438 0.394597 0.039 Uiso 1 1 calc R U . . .
C57 C 0.8373(4) 0.6331(3) 0.3038(3) 0.0390(11) Uani 1 1 d . . . . .
H57A H 0.790733 0.660530 0.261766 0.047 Uiso 1 1 calc R U . . .
H57B H 0.890490 0.607701 0.274591 0.047 Uiso 1 1 calc R U . . .
C58 C 0.7723(3) 0.5599(3) 0.3436(3) 0.0353(10) Uani 1 1 d . . . . .
H58A H 0.816907 0.516841 0.366838 0.042 Uiso 1 1 calc R U . . .
H58B H 0.711722 0.525729 0.300912 0.042 Uiso 1 1 calc R U . . .
C59 C 0.7334(3) 0.6135(2) 0.4153(2) 0.0247(8) Uani 1 1 d . . . . .
H59A H 0.706708 0.573416 0.456229 0.030 Uiso 1 1 calc R U . . .
H59B H 0.676874 0.646724 0.392208 0.030 Uiso 1 1 calc R U . . .
C60A C 0.7042(3) 0.8186(2) 0.4950(2) 0.0195(7) Uani 0.431(17) 1 d . . P A 1
H60A H 0.707820 0.881391 0.523897 0.023 Uiso 0.431(17) 1 calc R U P A 1
C61A C 0.6007(3) 0.7585(2) 0.5096(2) 0.0248(8) Uani 0.431(17) 1 d . . P A 1
H61A H 0.600584 0.693048 0.494053 0.030 Uiso 0.431(17) 1 calc R U P A 1
H61B H 0.588988 0.769027 0.569582 0.030 Uiso 0.431(17) 1 calc R U P A 1
C62A C 0.5196(11) 0.7947(8) 0.4471(9) 0.025(3) Uiso 0.431(17) 1 d . . P A 1
H62A H 0.463026 0.743283 0.419879 0.030 Uiso 0.431(17) 1 calc R U P A 1
H62B H 0.485980 0.837886 0.480180 0.030 Uiso 0.431(17) 1 calc R U P A 1
C63A C 0.5577(9) 0.8356(10) 0.3866(8) 0.036(3) Uiso 0.431(17) 1 d . . P A 1
H63A H 0.552864 0.900943 0.394358 0.043 Uiso 0.431(17) 1 calc R U P A 1
H63B H 0.516257 0.808581 0.329722 0.043 Uiso 0.431(17) 1 calc R U P A 1
C64A C 0.6887(16) 0.8224(13) 0.3924(13) 0.013(3) Uiso 0.431(17) 1 d . . P A 1
H64A H 0.697320 0.765378 0.359756 0.015 Uiso 0.431(17) 1 calc R U P A 1
H64B H 0.734161 0.875246 0.376093 0.015 Uiso 0.431(17) 1 calc R U P A 1
C60B C 0.7042(3) 0.8186(2) 0.4950(2) 0.0195(7) Uani 0.569(17) 1 d . . P A 2
H60B H 0.708386 0.878322 0.530104 0.023 Uiso 0.569(17) 1 calc R U P A 2
C61B C 0.6007(3) 0.7585(2) 0.5096(2) 0.0248(8) Uani 0.569(17) 1 d . . P A 2
H61C H 0.612208 0.695471 0.515348 0.030 Uiso 0.569(17) 1 calc R U P A 2
H61D H 0.577769 0.783147 0.562328 0.030 Uiso 0.569(17) 1 calc R U P A 2
C62B C 0.5167(7) 0.7608(10) 0.4301(8) 0.048(3) Uani 0.569(17) 1 d . . P A 2
H62C H 0.475189 0.699061 0.411171 0.058 Uiso 0.569(17) 1 calc R U P A 2
H62D H 0.466982 0.801382 0.444845 0.058 Uiso 0.569(17) 1 calc R U P A 2
C63B C 0.5660(5) 0.7922(7) 0.3635(5) 0.028(2) Uani 0.569(17) 1 d . . P A 2
H63C H 0.526763 0.836294 0.335634 0.034 Uiso 0.569(17) 1 calc R U P A 2
H63D H 0.566072 0.740708 0.319787 0.034 Uiso 0.569(17) 1 calc R U P A 2
C64B C 0.6788(12) 0.8371(10) 0.4006(10) 0.023(3) Uani 0.569(17) 1 d . . P A 2
H64C H 0.686851 0.903438 0.397638 0.028 Uiso 0.569(17) 1 calc R U P A 2
H64D H 0.728732 0.812536 0.367188 0.028 Uiso 0.569(17) 1 calc R U P A 2
Cl5 Cl 0.60664(18) 0.06927(18) 0.43204(17) 0.1237(9) Uani 1 1 d . . . . .
Cl6 Cl 0.59840(14) 0.21109(11) 0.32191(12) 0.0795(5) Uani 1 1 d . . . . .
C65 C 0.6408(5) 0.1066(4) 0.3383(5) 0.0753(19) Uani 1 1 d . . . . .
H65A H 0.607320 0.060491 0.288970 0.090 Uiso 1 1 calc R U . . .
H65B H 0.718942 0.114215 0.341839 0.090 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9167 0.6584 '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
Cl1 Pd1 Cl2 175.00(3) . . ?
Cl1 Pd1 Cl2 91.26(3) . 2_657 ?
Cl2 Pd1 Cl2 84.90(3) . 2_657 ?
P1 Pd1 Cl1 86.10(3) . . ?
P1 Pd1 Cl2 97.71(3) . . ?
P1 Pd1 Cl2 177.31(4) . 2_657 ?
Pd1 Cl2 Pd1 95.10(3) . 2_657 ?
C1 P1 Pd1 108.89(11) . . ?
C23 P1 Pd1 107.27(11) . . ?
C23 P1 C1 113.03(17) . . ?
C28 P1 Pd1 112.15(12) . . ?
C28 P1 C1 107.07(17) . . ?
C28 P1 C23 108.51(18) . . ?
C2 C1 P1 125.1(3) . . ?
C2 C1 C6 117.9(3) . . ?
C6 C1 P1 116.8(3) . . ?
C1 C2 C7 128.3(3) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C7 112.1(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.3(4) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C15 127.1(3) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C15 113.2(4) . . ?
C8 C7 C2 118.7(4) . . ?
C12 C7 C2 120.0(3) . . ?
C12 C7 C8 120.3(4) . . ?
C7 C8 C13 123.6(4) . . ?
C9 C8 C7 118.0(4) . . ?
C9 C8 C13 118.2(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C14 121.2(4) . . ?
C11 C12 C7 119.5(4) . . ?
C11 C12 C14 119.2(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 120.4(3) . . ?
C16 C15 C20 119.4(4) . . ?
C20 C15 C6 119.2(4) . . ?
C15 C16 C21 123.2(4) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C21 117.6(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C22 122.3(4) . . ?
C19 C20 C15 119.2(4) . . ?
C19 C20 C22 118.3(4) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23 106.4 . . ?
C24 C23 P1 121.6(3) . . ?
C24 C23 H23 106.4 . . ?
C24 C23 C27 103.7(3) . . ?
C27 C23 P1 111.5(3) . . ?
C27 C23 H23 106.4 . . ?
C23 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C25 C24 C23 102.3(3) . . ?
C25 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
C24 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C24 C25 C26 102.5(3) . . ?
H25A C25 H25B 109.2 . . ?
C26 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
C25 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
C25 C26 C27 105.2(3) . . ?
H26A C26 H26B 108.8 . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C23 C27 H27A 110.5 . . ?
C23 C27 H27B 110.5 . . ?
C26 C27 C23 106.0(3) . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
P1 C28 H28 106.4 . . ?
C29 C28 P1 116.3(3) . . ?
C29 C28 H28 106.4 . . ?
C29 C28 C32 104.4(3) . . ?
C32 C28 P1 116.2(3) . . ?
C32 C28 H28 106.4 . . ?
C28 C29 H29A 111.4 . . ?
C28 C29 H29B 111.4 . . ?
H29A C29 H29B 109.2 . . ?
C30 C29 C28 102.0(3) . . ?
C30 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
H30A C30 H30B 109.0 . . ?
C31 C30 C29 103.5(3) . . ?
C31 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
C30 C31 H31A 110.5 . . ?
C30 C31 H31B 110.5 . . ?
C30 C31 C32 106.2(3) . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
C28 C32 H32A 110.7 . . ?
C28 C32 H32B 110.7 . . ?
C31 C32 C28 105.1(3) . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
Cl3 Pd2 Cl4 174.70(4) . . ?
Cl3 Pd2 Cl4 91.70(3) . 2_776 ?
Cl4 Pd2 Cl4 83.84(3) . 2_776 ?
P2 Pd2 Cl3 87.24(3) . . ?
P2 Pd2 Cl4 97.23(3) . . ?
P2 Pd2 Cl4 178.93(3) . 2_776 ?
Pd2 Cl4 Pd2 96.16(3) . 2_776 ?
C33 P2 Pd2 108.89(10) . . ?
C55 P2 Pd2 107.32(12) . . ?
C55 P2 C33 111.94(16) . . ?
C60A P2 Pd2 111.69(11) . . ?
C60A P2 C33 109.25(17) . . ?
C60A P2 C55 107.77(16) . . ?
C60B P2 Pd2 111.69(11) . . ?
C60B P2 C33 109.25(17) . . ?
C60B P2 C55 107.77(16) . . ?
C34 C33 P2 125.7(3) . . ?
C34 C33 C38 117.6(3) . . ?
C38 C33 P2 116.6(2) . . ?
C33 C34 C39 128.0(3) . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 C39 112.3(3) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.4(3) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.5(3) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(4) . . ?
C38 C37 H37 119.2 . . ?
C33 C38 C47 127.1(3) . . ?
C37 C38 C33 120.0(3) . . ?
C37 C38 C47 112.8(3) . . ?
C40 C39 C34 119.8(3) . . ?
C44 C39 C34 118.3(4) . . ?
C44 C39 C40 120.8(3) . . ?
C39 C40 C45 121.0(3) . . ?
C41 C40 C39 119.0(4) . . ?
C41 C40 C45 120.0(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(4) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 C46 123.0(3) . . ?
C43 C44 C39 117.4(4) . . ?
C43 C44 C46 119.4(4) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C38 119.5(3) . . ?
C48 C47 C52 120.2(3) . . ?
C52 C47 C38 119.4(3) . . ?
C47 C48 C53 122.6(3) . . ?
C49 C48 C47 119.0(4) . . ?
C49 C48 C53 118.3(4) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(4) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.1(4) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.2(4) . . ?
C52 C51 H51 119.4 . . ?
C47 C52 C54 122.3(3) . . ?
C51 C52 C47 118.3(4) . . ?
C51 C52 C54 119.3(3) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
P2 C55 H55 106.4 . . ?
C56 C55 P2 112.6(2) . . ?
C56 C55 H55 106.4 . . ?
C59 C55 P2 119.9(3) . . ?
C59 C55 H55 106.4 . . ?
C59 C55 C56 104.3(3) . . ?
C55 C56 H56A 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C57 C56 C55 106.1(3) . . ?
C57 C56 H56A 110.5 . . ?
C57 C56 H56B 110.5 . . ?
C56 C57 H57A 110.9 . . ?
C56 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
C58 C57 C56 104.3(3) . . ?
C58 C57 H57A 110.9 . . ?
C58 C57 H57B 110.9 . . ?
C57 C58 H58A 111.0 . . ?
C57 C58 H58B 111.0 . . ?
C57 C58 C59 103.6(3) . . ?
H58A C58 H58B 109.0 . . ?
C59 C58 H58A 111.0 . . ?
C59 C58 H58B 111.0 . . ?
C55 C59 H59A 111.5 . . ?
C55 C59 H59B 111.5 . . ?
C58 C59 C55 101.2(3) . . ?
C58 C59 H59A 111.5 . . ?
C58 C59 H59B 111.5 . . ?
H59A C59 H59B 109.4 . . ?
P2 C60A H60A 108.3 . . ?
C61A C60A P2 117.0(2) . . ?
C61A C60A H60A 108.3 . . ?
C61A C60A C64A 105.0(8) . . ?
C64A C60A P2 109.5(7) . . ?
C64A C60A H60A 108.3 . . ?
C60A C61A H61A 111.9 . . ?
C60A C61A H61B 111.9 . . ?
H61A C61A H61B 109.6 . . ?
C62A C61A C60A 99.2(6) . . ?
C62A C61A H61A 111.9 . . ?
C62A C61A H61B 111.9 . . ?
C61A C62A H62A 108.4 . . ?
C61A C62A H62B 108.4 . . ?
H62A C62A H62B 107.5 . . ?
C63A C62A C61A 115.4(12) . . ?
C63A C62A H62A 108.4 . . ?
C63A C62A H62B 108.4 . . ?
C62A C63A H63A 110.1 . . ?
C62A C63A H63B 110.1 . . ?
C62A C63A C64A 108.2(12) . . ?
H63A C63A H63B 108.4 . . ?
C64A C63A H63A 110.1 . . ?
C64A C63A H63B 110.1 . . ?
C60A C64A C63A 92.5(10) . . ?
C60A C64A H64A 113.2 . . ?
C60A C64A H64B 113.2 . . ?
C63A C64A H64A 113.2 . . ?
C63A C64A H64B 113.2 . . ?
H64A C64A H64B 110.6 . . ?
P2 C60B H60B 105.4 . . ?
C61B C60B P2 117.0(2) . . ?
C61B C60B H60B 105.4 . . ?
C64B C60B P2 118.3(6) . . ?
C64B C60B H60B 105.4 . . ?
C64B C60B C61B 104.0(6) . . ?
C60B C61B H61C 110.6 . . ?
C60B C61B H61D 110.6 . . ?
H61C C61B H61D 108.7 . . ?
C62B C61B C60B 105.7(4) . . ?
C62B C61B H61C 110.6 . . ?
C62B C61B H61D 110.6 . . ?
C61B C62B H62C 109.6 . . ?
C61B C62B H62D 109.6 . . ?
H62C C62B H62D 108.1 . . ?
C63B C62B C61B 110.2(6) . . ?
C63B C62B H62C 109.6 . . ?
C63B C62B H62D 109.6 . . ?
C62B C63B H63C 110.0 . . ?
C62B C63B H63D 110.0 . . ?
C62B C63B C64B 108.5(8) . . ?
H63C C63B H63D 108.4 . . ?
C64B C63B H63C 110.0 . . ?
C64B C63B H63D 110.0 . . ?
C60B C64B H64C 109.9 . . ?
C60B C64B H64D 109.9 . . ?
C63B C64B C60B 108.9(9) . . ?
C63B C64B H64C 109.9 . . ?
C63B C64B H64D 109.9 . . ?
H64C C64B H64D 108.3 . . ?
Cl5 C65 Cl6 110.7(4) . . ?
Cl5 C65 H65A 109.5 . . ?
Cl5 C65 H65B 109.5 . . ?
Cl6 C65 H65A 109.5 . . ?
Cl6 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
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 Cl1 2.2882(10) . ?
Pd1 Cl2 2.3426(10) . ?
Pd1 Cl2 2.4279(8) 2_657 ?
Pd1 P1 2.2402(9) . ?
P1 C1 1.880(3) . ?
P1 C23 1.853(4) . ?
P1 C28 1.831(4) . ?
C1 C2 1.409(5) . ?
C1 C6 1.433(5) . ?
C2 C3 1.394(5) . ?
C2 C7 1.509(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(5) . ?
C6 C15 1.506(5) . ?
C7 C8 1.409(5) . ?
C7 C12 1.396(6) . ?
C8 C9 1.386(6) . ?
C8 C13 1.499(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(6) . ?
C12 C14 1.519(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.408(6) . ?
C15 C20 1.415(5) . ?
C16 C17 1.392(6) . ?
C16 C21 1.493(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(6) . ?
C20 C22 1.517(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.543(5) . ?
C23 C27 1.563(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.532(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.544(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.546(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 1.0000 . ?
C28 C29 1.537(5) . ?
C28 C32 1.561(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.514(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.509(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.526(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Pd2 Cl3 2.3100(9) . ?
Pd2 Cl4 2.3432(9) . ?
Pd2 Cl4 2.4244(8) 2_776 ?
Pd2 P2 2.2440(9) . ?
P2 C33 1.880(3) . ?
P2 C55 1.853(4) . ?
P2 C60A 1.828(4) . ?
P2 C60B 1.828(4) . ?
C33 C34 1.410(5) . ?
C33 C38 1.421(5) . ?
C34 C35 1.398(5) . ?
C34 C39 1.505(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(5) . ?
C38 C47 1.512(5) . ?
C39 C40 1.413(6) . ?
C39 C44 1.410(5) . ?
C40 C41 1.395(5) . ?
C40 C45 1.506(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.369(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(5) . ?
C44 C46 1.505(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.394(6) . ?
C47 C52 1.416(5) . ?
C48 C49 1.394(5) . ?
C48 C53 1.517(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.374(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(5) . ?
C52 C54 1.500(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.552(6) . ?
C55 C59 1.549(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.550(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.522(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.528(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60A H60A 1.0000 . ?
C60A C61A 1.554(5) . ?
C60A C64A 1.62(2) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.528(13) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C63A 1.306(17) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.72(2) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C60B H60B 1.0000 . ?
C60B C61B 1.554(5) . ?
C60B C64B 1.544(15) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.539(9) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C63B 1.398(13) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.509(17) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
Cl5 C65 1.735(7) . ?
Cl6 C65 1.768(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
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
Pd1 P1 C1 C2 -135.6(3) . . . . ?
Pd1 P1 C1 C6 40.5(3) . . . . ?
Pd1 P1 C23 C24 -151.6(2) . . . . ?
Pd1 P1 C23 C27 -28.9(3) . . . . ?
Pd1 P1 C28 C29 -166.4(3) . . . . ?
Pd1 P1 C28 C32 70.0(3) . . . . ?
P1 C1 C2 C3 171.4(3) . . . . ?
P1 C1 C2 C7 -11.4(6) . . . . ?
P1 C1 C6 C5 -174.0(3) . . . . ?
P1 C1 C6 C15 5.8(5) . . . . ?
P1 C23 C24 C25 165.2(3) . . . . ?
P1 C23 C27 C26 -150.3(3) . . . . ?
P1 C28 C29 C30 -165.8(3) . . . . ?
P1 C28 C32 C31 145.2(3) . . . . ?
C1 P1 C23 C24 88.4(3) . . . . ?
C1 P1 C23 C27 -148.9(2) . . . . ?
C1 P1 C28 C29 -47.0(3) . . . . ?
C1 P1 C28 C32 -170.6(3) . . . . ?
C1 C2 C3 C4 3.7(7) . . . . ?
C1 C2 C7 C8 -95.0(5) . . . . ?
C1 C2 C7 C12 96.5(5) . . . . ?
C1 C6 C15 C16 84.7(5) . . . . ?
C1 C6 C15 C20 -106.7(5) . . . . ?
C2 C1 C6 C5 2.4(6) . . . . ?
C2 C1 C6 C15 -177.8(4) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C2 C7 C8 C9 -176.6(3) . . . . ?
C2 C7 C8 C13 -1.8(5) . . . . ?
C2 C7 C12 C11 177.0(3) . . . . ?
C2 C7 C12 C14 0.2(5) . . . . ?
C3 C2 C7 C8 82.4(4) . . . . ?
C3 C2 C7 C12 -86.1(4) . . . . ?
C3 C4 C5 C6 -2.0(7) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
C4 C5 C6 C15 -178.9(4) . . . . ?
C5 C6 C15 C16 -95.6(4) . . . . ?
C5 C6 C15 C20 73.0(5) . . . . ?
C6 C1 C2 C3 -4.6(6) . . . . ?
C6 C1 C2 C7 172.5(4) . . . . ?
C6 C15 C16 C17 175.8(4) . . . . ?
C6 C15 C16 C21 1.6(6) . . . . ?
C6 C15 C20 C19 -175.5(4) . . . . ?
C6 C15 C20 C22 0.5(6) . . . . ?
C7 C2 C3 C4 -173.9(4) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
C8 C7 C12 C11 8.7(5) . . . . ?
C8 C7 C12 C14 -168.1(3) . . . . ?
C8 C9 C10 C11 3.9(6) . . . . ?
C9 C10 C11 C12 -3.4(6) . . . . ?
C10 C11 C12 C7 -2.8(6) . . . . ?
C10 C11 C12 C14 174.0(4) . . . . ?
C12 C7 C8 C9 -8.2(5) . . . . ?
C12 C7 C8 C13 166.7(3) . . . . ?
C13 C8 C9 C10 -173.2(4) . . . . ?
C15 C16 C17 C18 -2.4(7) . . . . ?
C16 C15 C20 C19 -6.7(6) . . . . ?
C16 C15 C20 C22 169.2(4) . . . . ?
C16 C17 C18 C19 -3.0(7) . . . . ?
C17 C18 C19 C20 3.5(7) . . . . ?
C18 C19 C20 C15 1.4(7) . . . . ?
C18 C19 C20 C22 -174.7(4) . . . . ?
C20 C15 C16 C17 7.2(6) . . . . ?
C20 C15 C16 C21 -166.9(4) . . . . ?
C21 C16 C17 C18 172.1(4) . . . . ?
C23 P1 C1 C2 -16.5(4) . . . . ?
C23 P1 C1 C6 159.6(3) . . . . ?
C23 P1 C28 C29 75.3(3) . . . . ?
C23 P1 C28 C32 -48.3(3) . . . . ?
C23 C24 C25 C26 -45.3(4) . . . . ?
C24 C23 C27 C26 -17.8(4) . . . . ?
C24 C25 C26 C27 34.0(4) . . . . ?
C25 C26 C27 C23 -9.9(5) . . . . ?
C27 C23 C24 C25 38.9(4) . . . . ?
C28 P1 C1 C2 102.9(4) . . . . ?
C28 P1 C1 C6 -81.0(3) . . . . ?
C28 P1 C23 C24 -30.2(3) . . . . ?
C28 P1 C23 C27 92.5(3) . . . . ?
C28 C29 C30 C31 43.6(4) . . . . ?
C29 C28 C32 C31 15.7(4) . . . . ?
C29 C30 C31 C32 -34.3(5) . . . . ?
C30 C31 C32 C28 11.2(5) . . . . ?
C32 C28 C29 C30 -36.3(4) . . . . ?
Pd2 P2 C33 C34 -135.9(3) . . . . ?
Pd2 P2 C33 C38 40.6(3) . . . . ?
Pd2 P2 C55 C56 -29.1(3) . . . . ?
Pd2 P2 C55 C59 -152.4(2) . . . . ?
Pd2 P2 C60A C61A -170.5(2) . . . . ?
Pd2 P2 C60A C64A 70.3(8) . . . . ?
Pd2 P2 C60B C61B -170.5(2) . . . . ?
Pd2 P2 C60B C64B 63.8(7) . . . . ?
P2 C33 C34 C35 173.3(3) . . . . ?
P2 C33 C34 C39 -10.4(6) . . . . ?
P2 C33 C38 C37 -173.4(3) . . . . ?
P2 C33 C38 C47 10.5(5) . . . . ?
P2 C55 C56 C57 -146.8(3) . . . . ?
P2 C55 C59 C58 164.3(3) . . . . ?
P2 C60A C61A C62A -162.6(5) . . . . ?
P2 C60A C64A C63A 168.2(7) . . . . ?
P2 C60B C61B C62B -142.6(7) . . . . ?
P2 C60B C64B C63B 133.1(9) . . . . ?
C33 P2 C55 C56 -148.5(3) . . . . ?
C33 P2 C55 C59 88.2(3) . . . . ?
C33 P2 C60A C61A -50.0(3) . . . . ?
C33 P2 C60A C64A -169.2(8) . . . . ?
C33 P2 C60B C61B -50.0(3) . . . . ?
C33 P2 C60B C64B -175.7(7) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C33 C34 C39 C40 96.0(4) . . . . ?
C33 C34 C39 C44 -95.5(5) . . . . ?
C33 C38 C47 C48 81.9(5) . . . . ?
C33 C38 C47 C52 -109.1(4) . . . . ?
C34 C33 C38 C37 3.5(5) . . . . ?
C34 C33 C38 C47 -172.7(4) . . . . ?
C34 C35 C36 C37 2.4(7) . . . . ?
C34 C39 C40 C41 177.3(3) . . . . ?
C34 C39 C40 C45 0.0(5) . . . . ?
C34 C39 C44 C43 -176.5(3) . . . . ?
C34 C39 C44 C46 -0.6(5) . . . . ?
C35 C34 C39 C40 -87.4(4) . . . . ?
C35 C34 C39 C44 81.0(4) . . . . ?
C35 C36 C37 C38 -2.2(6) . . . . ?
C36 C37 C38 C33 -0.8(6) . . . . ?
C36 C37 C38 C47 175.8(4) . . . . ?
C37 C38 C47 C48 -94.4(4) . . . . ?
C37 C38 C47 C52 74.5(5) . . . . ?
C38 C33 C34 C35 -3.2(5) . . . . ?
C38 C33 C34 C39 173.1(4) . . . . ?
C38 C47 C48 C49 176.7(3) . . . . ?
C38 C47 C48 C53 0.3(6) . . . . ?
C38 C47 C52 C51 -176.0(3) . . . . ?
C38 C47 C52 C54 0.4(6) . . . . ?
C39 C34 C35 C36 -176.6(4) . . . . ?
C39 C40 C41 C42 -3.7(6) . . . . ?
C40 C39 C44 C43 -8.2(5) . . . . ?
C40 C39 C44 C46 167.7(3) . . . . ?
C40 C41 C42 C43 -2.6(6) . . . . ?
C41 C42 C43 C44 3.6(7) . . . . ?
C42 C43 C44 C39 1.8(6) . . . . ?
C42 C43 C44 C46 -174.3(4) . . . . ?
C44 C39 C40 C41 9.2(5) . . . . ?
C44 C39 C40 C45 -168.2(3) . . . . ?
C45 C40 C41 C42 173.7(4) . . . . ?
C47 C48 C49 C50 -3.8(6) . . . . ?
C48 C47 C52 C51 -7.1(6) . . . . ?
C48 C47 C52 C54 169.3(4) . . . . ?
C48 C49 C50 C51 -1.0(7) . . . . ?
C49 C50 C51 C52 1.8(7) . . . . ?
C50 C51 C52 C47 2.3(6) . . . . ?
C50 C51 C52 C54 -174.3(4) . . . . ?
C52 C47 C48 C49 7.9(6) . . . . ?
C52 C47 C48 C53 -168.5(4) . . . . ?
C53 C48 C49 C50 172.8(4) . . . . ?
C55 P2 C33 C34 -17.4(4) . . . . ?
C55 P2 C33 C38 159.1(3) . . . . ?
C55 P2 C60A C61A 71.8(3) . . . . ?
C55 P2 C60A C64A -47.4(8) . . . . ?
C55 P2 C60B C61B 71.8(3) . . . . ?
C55 P2 C60B C64B -53.8(7) . . . . ?
C55 C56 C57 C58 -12.7(5) . . . . ?
C56 C55 C59 C58 37.1(4) . . . . ?
C56 C57 C58 C59 36.4(4) . . . . ?
C57 C58 C59 C55 -45.8(4) . . . . ?
C59 C55 C56 C57 -15.2(4) . . . . ?
C60A P2 C33 C34 101.9(3) . . . . ?
C60A P2 C33 C38 -81.6(3) . . . . ?
C60A P2 C55 C56 91.3(3) . . . . ?
C60A P2 C55 C59 -32.0(3) . . . . ?
C60A C61A C62A C63A 21.0(11) . . . . ?
C61A C60A C64A C63A 41.8(10) . . . . ?
C61A C62A C63A C64A 6.7(15) . . . . ?
C62A C63A C64A C60A -29.9(14) . . . . ?
C64A C60A C61A C62A -41.0(9) . . . . ?
C60B P2 C33 C34 101.9(3) . . . . ?
C60B P2 C33 C38 -81.6(3) . . . . ?
C60B P2 C55 C56 91.3(3) . . . . ?
C60B P2 C55 C59 -32.0(3) . . . . ?
C60B C61B C62B C63B 16.6(11) . . . . ?
C61B C60B C64B C63B 1.3(12) . . . . ?
C61B C62B C63B C64B -16.0(12) . . . . ?
C62B C63B C64B C60B 9.1(13) . . . . ?
C64B C60B C61B C62B -10.1(10) . . . . ?
