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#$Date: 2022-11-11 01:16:16 +0200 (Fri, 11 Nov 2022) $
#$Revision: 279215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/79/1567955.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_1567955
loop_
_publ_author_name
'Rodstein, Ilja'
'Kelling, Leif'
'Löffler, Julian'
'Scherpf, Thorsten'
'Sarbajna, Abir'
'Andrada, Diego M.'
'Gessner, Viktoria H.'
_publ_section_title
;
 Formation of exceptional monomeric YPhos--PdCl2 complexes with high
 activities in coupling reactions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04523K
_journal_year                    2022
_chemical_formula_moiety         'C32 H59 Cl3 P2 Pd, C H2 Cl2'
_chemical_formula_sum            'C33 H61 Cl5 P2 Pd'
_chemical_formula_weight         803.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.83040(10)
_cell_length_b                   16.81080(10)
_cell_length_c                   24.1396(2)
_cell_measurement_reflns_used    19536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5030
_cell_measurement_theta_min      3.2010
_cell_volume                     3981.08(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29158
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.483
_diffrn_reflns_theta_min         3.670
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.753
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block0
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0234P)²+3.7706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7444
_reflns_number_total             7898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04523k2.cif
_cod_data_source_block           L1HPdCl3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567955
_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_min   0.306
_shelx_estimated_absorpt_t_max   0.653
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.35968(2) 0.51158(2) 0.75468(2) 0.01300(5) Uani 1 1 d . . . . .
Cl1 Cl 0.16818(5) 0.48011(3) 0.80127(2) 0.01859(10) Uani 1 1 d . . . . .
Cl2 Cl 0.35174(5) 0.64393(3) 0.78996(2) 0.01827(10) Uani 1 1 d . . . . .
Cl3 Cl 0.53934(5) 0.55362(3) 0.70375(2) 0.01884(10) Uani 1 1 d . . . . .
P1 P 0.56309(4) 0.33902(3) 0.84363(2) 0.01225(9) Uani 1 1 d . . . . .
P2 P 0.39246(5) 0.38430(3) 0.72744(2) 0.01251(9) Uani 1 1 d . . . . .
C1 C 0.54572(18) 0.33845(12) 0.76665(8) 0.0141(4) Uani 1 1 d . . . . .
H1 H 0.542803 0.280907 0.756139 0.017 Uiso 1 1 calc R U . . .
C2 C 0.67977(19) 0.37037(13) 0.74443(8) 0.0176(4) Uani 1 1 d . . . . .
H2A H 0.688561 0.350728 0.706605 0.026 Uiso 1 1 calc R U . . .
H2B H 0.757488 0.351903 0.768480 0.026 Uiso 1 1 calc R U . . .
H2C H 0.678005 0.428654 0.744168 0.026 Uiso 1 1 calc R U . . .
C3 C 0.39493(18) 0.34204(12) 0.87361(8) 0.0149(4) Uani 1 1 d . . . . .
H3 H 0.335524 0.375440 0.847736 0.018 Uiso 1 1 calc R U . . .
C4 C 0.32554(19) 0.25981(12) 0.87465(8) 0.0180(4) Uani 1 1 d . . . . .
H4A H 0.330386 0.233583 0.838114 0.022 Uiso 1 1 calc R U . . .
H4B H 0.373464 0.225760 0.903109 0.022 Uiso 1 1 calc R U . . .
C5 C 0.1760(2) 0.26996(14) 0.88802(9) 0.0243(5) Uani 1 1 d . . . . .
H5A H 0.127526 0.301957 0.858528 0.029 Uiso 1 1 calc R U . . .
H5B H 0.131724 0.217113 0.888827 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1651(2) 0.31120(15) 0.94420(9) 0.0244(5) Uani 1 1 d . . . . .
H6A H 0.067990 0.320151 0.950872 0.029 Uiso 1 1 calc R U . . .
H6B H 0.204993 0.276624 0.974217 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2399(2) 0.39035(14) 0.94510(9) 0.0217(4) Uani 1 1 d . . . . .
H7A H 0.236120 0.414659 0.982330 0.026 Uiso 1 1 calc R U . . .
H7B H 0.193257 0.426722 0.917789 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3893(2) 0.38114(13) 0.93146(8) 0.0177(4) Uani 1 1 d . . . . .
H8A H 0.438428 0.347589 0.959906 0.021 Uiso 1 1 calc R U . . .
H8B H 0.433956 0.433930 0.931488 0.021 Uiso 1 1 calc R U . . .
C9 C 0.65839(19) 0.42316(11) 0.87505(8) 0.0144(4) Uani 1 1 d . . . . .
H9 H 0.644659 0.418291 0.915602 0.017 Uiso 1 1 calc R U . . .
C10 C 0.5931(2) 0.50374(12) 0.85860(9) 0.0177(4) Uani 1 1 d . . . . .
H10A H 0.612933 0.517031 0.819984 0.021 Uiso 1 1 calc R U . . .
H10B H 0.492979 0.500416 0.860504 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6501(2) 0.56856(12) 0.89793(9) 0.0212(4) Uani 1 1 d . . . . .
H11A H 0.610219 0.620535 0.886452 0.025 Uiso 1 1 calc R U . . .
H11B H 0.623983 0.557141 0.936053 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8051(2) 0.57306(13) 0.89761(9) 0.0235(4) Uani 1 1 d . . . . .
H12A H 0.839725 0.613039 0.925127 0.028 Uiso 1 1 calc R U . . .
H12B H 0.830718 0.590512 0.860527 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8710(2) 0.49260(13) 0.91146(9) 0.0227(4) Uani 1 1 d . . . . .
H13A H 0.853967 0.478041 0.950153 0.027 Uiso 1 1 calc R U . . .
H13B H 0.970775 0.496807 0.908735 0.027 Uiso 1 1 calc R U . . .
C14 C 0.8147(2) 0.42720(13) 0.87218(9) 0.0206(4) Uani 1 1 d . . . . .
H14A H 0.855859 0.375364 0.883192 0.025 Uiso 1 1 calc R U . . .
H14B H 0.837867 0.439048 0.833735 0.025 Uiso 1 1 calc R U . . .
C15 C 0.64691(19) 0.24476(11) 0.86348(8) 0.0144(4) Uani 1 1 d . . . . .
H15 H 0.580554 0.201814 0.852037 0.017 Uiso 1 1 calc R U . . .
C16 C 0.6706(2) 0.23811(12) 0.92704(8) 0.0165(4) Uani 1 1 d . . . . .
H16A H 0.740038 0.277360 0.940593 0.020 Uiso 1 1 calc R U . . .
H16B H 0.584785 0.249866 0.944786 0.020 Uiso 1 1 calc R U . . .
C17 C 0.7188(2) 0.15421(12) 0.94256(9) 0.0195(4) Uani 1 1 d . . . . .
H17A H 0.734485 0.150339 0.983389 0.023 Uiso 1 1 calc R U . . .
H17B H 0.646853 0.115501 0.930657 0.023 Uiso 1 1 calc R U . . .
C18 C 0.8499(2) 0.13327(13) 0.91536(9) 0.0214(4) Uani 1 1 d . . . . .
H18A H 0.924452 0.168521 0.930048 0.026 Uiso 1 1 calc R U . . .
H18B H 0.875902 0.077695 0.924557 0.026 Uiso 1 1 calc R U . . .
C19 C 0.8312(2) 0.14266(12) 0.85260(9) 0.0193(4) Uani 1 1 d . . . . .
H19A H 0.765639 0.102144 0.837634 0.023 Uiso 1 1 calc R U . . .
H19B H 0.919467 0.132783 0.836232 0.023 Uiso 1 1 calc R U . . .
C20 C 0.77952(19) 0.22516(12) 0.83506(8) 0.0168(4) Uani 1 1 d . . . . .
H20A H 0.761787 0.226824 0.794240 0.020 Uiso 1 1 calc R U . . .
H20B H 0.849919 0.265472 0.845564 0.020 Uiso 1 1 calc R U . . .
C21 C 0.43751(19) 0.38219(12) 0.65387(8) 0.0153(4) Uani 1 1 d . . . . .
H21 H 0.528666 0.408493 0.653383 0.018 Uiso 1 1 calc R U . . .
C22 C 0.4548(2) 0.29966(12) 0.62765(8) 0.0193(4) Uani 1 1 d . . . . .
H22A H 0.517424 0.266957 0.651984 0.023 Uiso 1 1 calc R U . . .
H22B H 0.365530 0.272305 0.623739 0.023 Uiso 1 1 calc R U . . .
C23 C 0.5126(2) 0.30871(14) 0.57047(9) 0.0251(5) Uani 1 1 d . . . . .
H23A H 0.604802 0.332420 0.574876 0.030 Uiso 1 1 calc R U . . .
H23B H 0.520758 0.255601 0.553282 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4210(2) 0.36129(13) 0.53263(8) 0.0229(4) Uani 1 1 d . . . . .
H24A H 0.332086 0.334583 0.524856 0.028 Uiso 1 1 calc R U . . .
H24B H 0.463427 0.368799 0.496885 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3980(2) 0.44237(13) 0.55899(8) 0.0203(4) Uani 1 1 d . . . . .
H25A H 0.333949 0.473827 0.534421 0.024 Uiso 1 1 calc R U . . .
H25B H 0.485528 0.471575 0.563023 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3399(2) 0.43323(12) 0.61608(8) 0.0178(4) Uani 1 1 d . . . . .
H26A H 0.249241 0.407474 0.611955 0.021 Uiso 1 1 calc R U . . .
H26B H 0.328741 0.486282 0.633005 0.021 Uiso 1 1 calc R U . . .
C27 C 0.25136(18) 0.31328(12) 0.73634(8) 0.0146(4) Uani 1 1 d . . . . .
H27 H 0.225355 0.320395 0.775414 0.018 Uiso 1 1 calc R U . . .
C28 C 0.28134(19) 0.22366(12) 0.73009(8) 0.0167(4) Uani 1 1 d . . . . .
H28A H 0.299574 0.211822 0.691083 0.020 Uiso 1 1 calc R U . . .
H28B H 0.363397 0.209202 0.753870 0.020 Uiso 1 1 calc R U . . .
C29 C 0.15899(19) 0.17440(13) 0.74698(8) 0.0187(4) Uani 1 1 d . . . . .
H29A H 0.177496 0.117248 0.741027 0.022 Uiso 1 1 calc R U . . .
H29B H 0.146921 0.182401 0.787002 0.022 Uiso 1 1 calc R U . . .
C30 C 0.0279(2) 0.19784(13) 0.71358(9) 0.0208(4) Uani 1 1 d . . . . .
H30A H 0.034876 0.182693 0.674231 0.025 Uiso 1 1 calc R U . . .
H30B H -0.049912 0.168580 0.727886 0.025 Uiso 1 1 calc R U . . .
C31 C 0.0020(2) 0.28715(13) 0.71736(9) 0.0210(4) Uani 1 1 d . . . . .
H31A H -0.015667 0.301192 0.756073 0.025 Uiso 1 1 calc R U . . .
H31B H -0.080092 0.301093 0.693437 0.025 Uiso 1 1 calc R U . . .
C32 C 0.12348(19) 0.33524(12) 0.69928(8) 0.0173(4) Uani 1 1 d . . . . .
H32A H 0.104439 0.392817 0.702579 0.021 Uiso 1 1 calc R U . . .
H32B H 0.138960 0.323513 0.659987 0.021 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.09903(7) 0.71553(5) 0.94371(3) 0.04688(18) Uani 1 1 d . . . . .
Cl2_1 Cl 0.31926(6) 0.59967(4) 0.95756(2) 0.03435(13) Uani 1 1 d . . . . .
C1_1 C 0.1956(3) 0.64438(17) 0.91116(10) 0.0355(6) Uani 1 1 d . . . . .
H1A_1 H 0.241736 0.669883 0.880505 0.043 Uiso 1 1 calc R U . . .
H1B_1 H 0.134118 0.602701 0.894875 0.043 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
P2 Pd1 Cl1 93.455(17) . . ?
P2 Pd1 Cl3 90.379(17) . . ?
Cl1 Pd1 Cl3 174.242(18) . . ?
P2 Pd1 Cl2 172.826(17) . . ?
Cl1 Pd1 Cl2 89.630(16) . . ?
Cl3 Pd1 Cl2 87.055(16) . . ?
C9 P1 C15 110.42(9) . . ?
C9 P1 C3 105.25(9) . . ?
C15 P1 C3 108.63(9) . . ?
C9 P1 C1 115.48(9) . . ?
C15 P1 C1 105.56(9) . . ?
C3 P1 C1 111.42(8) . . ?
C27 P2 C21 108.93(9) . . ?
C27 P2 C1 104.92(8) . . ?
C21 P2 C1 103.86(8) . . ?
C27 P2 Pd1 116.94(6) . . ?
C21 P2 Pd1 110.01(6) . . ?
C1 P2 Pd1 111.28(6) . . ?
C2 C1 P1 108.60(13) . . ?
C2 C1 P2 110.70(13) . . ?
P1 C1 P2 121.23(10) . . ?
C2 C1 H1 105.0 . . ?
P1 C1 H1 105.0 . . ?
P2 C1 H1 105.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 108.94(16) . . ?
C4 C3 P1 112.93(13) . . ?
C8 C3 P1 116.72(13) . . ?
C4 C3 H3 105.8 . . ?
C8 C3 H3 105.8 . . ?
P1 C3 H3 105.8 . . ?
C5 C4 C3 109.54(17) . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C4 110.99(17) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 110.35(17) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 112.18(18) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C3 109.05(16) . . ?
C7 C8 H8A 109.9 . . ?
C3 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C3 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C14 110.44(16) . . ?
C10 C9 P1 112.23(13) . . ?
C14 C9 P1 119.93(14) . . ?
C10 C9 H9 104.1 . . ?
C14 C9 H9 104.1 . . ?
P1 C9 H9 104.1 . . ?
C11 C10 C9 109.69(16) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 111.03(18) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.39(17) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 111.63(18) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C9 108.96(17) . . ?
C13 C14 H14A 109.9 . . ?
C9 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C9 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C20 110.38(15) . . ?
C16 C15 P1 111.05(13) . . ?
C20 C15 P1 116.42(14) . . ?
C16 C15 H15 106.1 . . ?
C20 C15 H15 106.1 . . ?
P1 C15 H15 106.1 . . ?
C17 C16 C15 109.63(16) . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 111.42(17) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 110.65(17) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 112.75(17) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C15 110.20(16) . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C15 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C26 109.83(16) . . ?
C22 C21 P2 116.73(14) . . ?
C26 C21 P2 112.18(13) . . ?
C22 C21 H21 105.7 . . ?
C26 C21 H21 105.7 . . ?
P2 C21 H21 105.7 . . ?
C23 C22 C21 109.75(17) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 111.03(17) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 111.44(18) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.03(17) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C21 109.51(16) . . ?
C25 C26 H26A 109.8 . . ?
C21 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C21 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C32 C27 C28 109.31(16) . . ?
C32 C27 P2 111.55(13) . . ?
C28 C27 P2 117.93(13) . . ?
C32 C27 H27 105.7 . . ?
C28 C27 H27 105.7 . . ?
P2 C27 H27 105.7 . . ?
C29 C28 C27 110.02(16) . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C28 111.66(17) . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 111.13(17) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 111.52(16) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C27 109.32(16) . . ?
C31 C32 H32A 109.8 . . ?
C27 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C27 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
Cl1_1 C1_1 Cl2_1 112.21(14) . . ?
Cl1_1 C1_1 H1A_1 109.2 . . ?
Cl2_1 C1_1 H1A_1 109.2 . . ?
Cl1_1 C1_1 H1B_1 109.2 . . ?
Cl2_1 C1_1 H1B_1 109.2 . . ?
H1A_1 C1_1 H1B_1 107.9 . . ?
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 P2 2.2675(5) . ?
Pd1 Cl1 2.3150(5) . ?
Pd1 Cl3 2.3253(5) . ?
Pd1 Cl2 2.3853(5) . ?
P1 C9 1.8339(19) . ?
P1 C15 1.8355(19) . ?
P1 C3 1.8472(19) . ?
P1 C1 1.8552(19) . ?
P2 C27 1.8531(19) . ?
P2 C21 1.8579(19) . ?
P2 C1 1.8914(19) . ?
C1 C2 1.550(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.542(3) . ?
C3 C8 1.548(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.534(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.533(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.519(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.534(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.540(3) . ?
C9 C14 1.544(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.528(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.526(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.541(3) . ?
C15 C20 1.547(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.527(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.523(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.528(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.539(3) . ?
C21 C26 1.542(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.533(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.533(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.541(3) . ?
C27 C28 1.544(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.537(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.528(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.529(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Cl1_1 C1_1 1.745(3) . ?
Cl2_1 C1_1 1.768(3) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
