#------------------------------------------------------------------------------
#$Date: 2023-03-10 01:59:35 +0200 (Fri, 10 Mar 2023) $
#$Revision: 281790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712580.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_7712580
loop_
_publ_author_name
'Hong, Li-Hui'
'Feng, Wei-Jung'
'Chen, Wei-Chih'
'Chang, Yu-Chang'
_publ_section_title
;
 Highly Efficient and Well-Defined Phosphinous Acid-Ligated Pd(II)
 Precatalysts for Hirao Cross-Coupling Reaction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00033H
_journal_year                    2023
_chemical_formula_moiety         'C38 H46 Cl2 O P2 Pd'
_chemical_formula_sum            'C38 H46 Cl2 O P2 Pd'
_chemical_formula_weight         757.99
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-28 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                97.385(2)
_cell_angle_beta                 94.546(2)
_cell_angle_gamma                110.352(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6484(5)
_cell_length_b                   10.6341(6)
_cell_length_c                   18.3612(10)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.597
_cell_measurement_theta_min      3.309
_cell_volume                     1736.00(17)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36109
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.605
_diffrn_reflns_theta_min         3.309
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         9733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0344P)²+0.6911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8774
_reflns_number_total             9733
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00033h2.cif
_cod_data_source_block           hhh005
_cod_original_cell_volume        1736.00(16)
_cod_database_code               7712580
_shelx_shelxl_version_number     2014/7
_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   0.738
_shelx_estimated_absorpt_t_max   0.875
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
Pd Pd 0.69838(2) 0.27492(2) 0.74116(2) 0.01650(4) Uani 1 1 d . . . . .
Cl1 Cl 0.75359(4) 0.11494(3) 0.66492(2) 0.02244(7) Uani 1 1 d . . . . .
Cl2 Cl 0.62848(5) 0.43054(4) 0.81392(2) 0.03146(8) Uani 1 1 d . . . . .
P1 P 0.72666(4) 0.17684(3) 0.84483(2) 0.01649(7) Uani 1 1 d . . . . .
P2 P 0.65054(4) 0.37549(4) 0.64034(2) 0.01831(7) Uani 1 1 d . . . . .
O O 0.67294(12) 0.24976(11) 0.91377(6) 0.0236(2) Uani 1 1 d . . . . .
H0A H 0.656(2) 0.308(2) 0.9044(11) 0.033(5) Uiso 1 1 d . . . . .
C1 C 0.60095(14) -0.00316(13) 0.83887(7) 0.0178(2) Uani 1 1 d . . . . .
C2 C 0.45435(15) -0.01879(14) 0.79099(8) 0.0237(3) Uani 1 1 d . . . . .
H2A H 0.4124 0.0471 0.8139 0.028 Uiso 1 1 calc R U . . .
H2B H 0.4756 0.0013 0.7410 0.028 Uiso 1 1 calc R U . . .
C3 C 0.34033(16) -0.16409(15) 0.78445(9) 0.0274(3) Uani 1 1 d . . . . .
H3A H 0.2464 -0.1726 0.7535 0.033 Uiso 1 1 calc R U . . .
C4 C 0.40510(17) -0.26507(15) 0.74765(9) 0.0272(3) Uani 1 1 d . . . . .
H4A H 0.3319 -0.3590 0.7427 0.033 Uiso 1 1 calc R U . . .
H4B H 0.4261 -0.2462 0.6974 0.033 Uiso 1 1 calc R U . . .
C5 C 0.54889(16) -0.25183(14) 0.79462(8) 0.0231(3) Uani 1 1 d . . . . .
H5A H 0.5908 -0.3180 0.7705 0.028 Uiso 1 1 calc R U . . .
C6 C 0.51542(17) -0.28265(15) 0.87187(8) 0.0262(3) Uani 1 1 d . . . . .
H6A H 0.4437 -0.3769 0.8679 0.031 Uiso 1 1 calc R U . . .
H6B H 0.6083 -0.2745 0.9025 0.031 Uiso 1 1 calc R U . . .
C7 C 0.44981(18) -0.18259(15) 0.90867(8) 0.0274(3) Uani 1 1 d . . . . .
H7A H 0.4273 -0.2033 0.9590 0.033 Uiso 1 1 calc R U . . .
C8 C 0.56211(18) -0.03647(15) 0.91597(8) 0.0262(3) Uani 1 1 d . . . . .
H8A H 0.6540 -0.0262 0.9481 0.031 Uiso 1 1 calc R U . . .
H8B H 0.5190 0.0281 0.9394 0.031 Uiso 1 1 calc R U . . .
C9 C 0.66372(15) -0.10635(13) 0.80180(8) 0.0204(2) Uani 1 1 d . . . . .
H9A H 0.7570 -0.0986 0.8319 0.024 Uiso 1 1 calc R U . . .
H9B H 0.6872 -0.0863 0.7521 0.024 Uiso 1 1 calc R U . . .
C10 C 0.30580(18) -0.19583(16) 0.86127(10) 0.0320(3) Uani 1 1 d . . . .
;
;
H10A H 0.2320 -0.2894 0.8568 0.038 Uiso 1 1 calc R U . . .
H10B H 0.2626 -0.1318 0.8852 0.038 Uiso 1 1 calc R U . . .
C11 C 0.92462(15) 0.21328(13) 0.87960(7) 0.0192(2) Uani 1 1 d . . . . .
C12 C 1.00632(16) 0.15753(15) 0.82223(8) 0.0246(3) Uani 1 1 d . . . . .
H12A H 0.9605 0.0570 0.8113 0.030 Uiso 1 1 calc R U . . .
H12B H 0.9967 0.1930 0.7756 0.030 Uiso 1 1 calc R U . . .
C13 C 1.17195(17) 0.20090(16) 0.85271(9) 0.0294(3) Uani 1 1 d . . . . .
H13A H 1.2236 0.1628 0.8156 0.035 Uiso 1 1 calc R U . . .
C14 C 1.18772(18) 0.14712(16) 0.92548(10) 0.0321(3) Uani 1 1 d . . . . .
H14A H 1.1425 0.0465 0.9165 0.039 Uiso 1 1 calc R U . . .
H14B H 1.2946 0.1741 0.9446 0.039 Uiso 1 1 calc R U . . .
C15 C 1.10958(18) 0.20562(16) 0.98240(9) 0.0295(3) Uani 1 1 d . . . . .
H15A H 1.1204 0.1709 1.0298 0.035 Uiso 1 1 calc R U . . .
C16 C 1.18116(19) 0.36172(16) 0.99650(10) 0.0339(4) Uani 1 1 d . . . . .
H16A H 1.2881 0.3904 1.0161 0.041 Uiso 1 1 calc R U . . .
H16B H 1.1315 0.4002 1.0337 0.041 Uiso 1 1 calc R U . . .
C17 C 1.16503(18) 0.41450(15) 0.92399(10) 0.0317(3) Uani 1 1 d . . . . .
H17A H 1.2114 0.5161 0.9332 0.038 Uiso 1 1 calc R U . . .
C18 C 0.99884(17) 0.37099(14) 0.89457(9) 0.0258(3) Uani 1 1 d . . . . .
H18A H 0.9880 0.4068 0.8481 0.031 Uiso 1 1 calc R U . . .
H18B H 0.9483 0.4094 0.9313 0.031 Uiso 1 1 calc R U . . .
C19 C 0.94302(17) 0.16074(15) 0.95284(8) 0.0244(3) Uani 1 1 d . . . . .
H19A H 0.8971 0.0602 0.9444 0.029 Uiso 1 1 calc R U . . .
H19B H 0.8915 0.1973 0.9899 0.029 Uiso 1 1 calc R U . . .
C20 C 1.24382(18) 0.35657(17) 0.86698(10) 0.0344(4) Uani 1 1 d . . . . .
H20A H 1.3511 0.3850 0.8858 0.041 Uiso 1 1 calc R U . . .
H20B H 1.2351 0.3919 0.8202 0.041 Uiso 1 1 calc R U . . .
C21 C 0.68597(15) 0.30640(14) 0.55096(7) 0.0209(3) Uani 1 1 d . . . . .
C22 C 0.83226(16) 0.35045(16) 0.53489(9) 0.0269(3) Uani 1 1 d . . . . .
H22A H 0.9079 0.4214 0.5681 0.032 Uiso 1 1 calc R U . . .
C23 C 0.86845(19) 0.29168(18) 0.47088(9) 0.0329(3) Uani 1 1 d . . . . .
H23A H 0.9686 0.3222 0.4605 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7589(2) 0.18881(19) 0.42217(9) 0.0368(4) Uani 1 1 d . . . . .
H24A H 0.7839 0.1481 0.3785 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6130(2) 0.1451(2) 0.43708(9) 0.0400(4) Uani 1 1 d . . . . .
H25A H 0.5375 0.0751 0.4033 0.048 Uiso 1 1 calc R U . . .
C26 C 0.57647(18) 0.20314(17) 0.50123(9) 0.0318(3) Uani 1 1 d . . . . .
H26A H 0.4761 0.1723 0.5113 0.038 Uiso 1 1 calc R U . . .
C27 C 0.45148(15) 0.34328(16) 0.63075(8) 0.0240(3) Uani 1 1 d . . . . .
C28 C 0.35791(19) 0.2121(2) 0.63532(12) 0.0441(5) Uani 1 1 d . . . . .
H28A H 0.3993 0.1449 0.6425 0.053 Uiso 1 1 calc R U . . .
C29 C 0.2047(2) 0.1788(3) 0.62943(14) 0.0567(6) Uani 1 1 d . . . . .
H29A H 0.1415 0.0883 0.6315 0.068 Uiso 1 1 calc R U . . .
C30 C 0.14361(19) 0.2765(2) 0.62062(11) 0.0461(5) Uani 1 1 d . . . . .
H30A H 0.0387 0.2539 0.6171 0.055 Uiso 1 1 calc R U . . .
C31 C 0.23561(19) 0.4067(2) 0.61699(10) 0.0400(4) Uani 1 1 d . . . . .
H31A H 0.1937 0.4740 0.6110 0.048 Uiso 1 1 calc R U . . .
C32 C 0.38948(17) 0.44128(17) 0.62194(9) 0.0300(3) Uani 1 1 d . . . . .
H32A H 0.4519 0.5316 0.6193 0.036 Uiso 1 1 calc R U . . .
C33 C 0.74784(16) 0.55716(14) 0.64676(8) 0.0235(3) Uani 1 1 d . . . . .
C34 C 0.7233(2) 0.62389(18) 0.58898(10) 0.0343(4) Uani 1 1 d . . . . .
H34A H 0.6588 0.5737 0.5450 0.041 Uiso 1 1 calc R U . . .
C35 C 0.7941(2) 0.7643(2) 0.59620(14) 0.0480(5) Uani 1 1 d . . . . .
H35A H 0.7763 0.8100 0.5573 0.058 Uiso 1 1 calc R U . . .
C36 C 0.8895(2) 0.83764(18) 0.65926(14) 0.0495(6) Uani 1 1 d . . . . .
H36A H 0.9351 0.9337 0.6643 0.059 Uiso 1 1 calc R U . . .
C37 C 0.91903(19) 0.77185(18) 0.71502(13) 0.0430(5) Uani 1 1 d . . . . .
H37A H 0.9880 0.8222 0.7576 0.052 Uiso 1 1 calc R U . . .
C38 C 0.84836(17) 0.63209(16) 0.70924(10) 0.0306(3) Uani 1 1 d . . . . .
H38A H 0.8686 0.5873 0.7481 0.037 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd Cl2 176.532(14) . . ?
Cl1 Pd P1 92.272(12) . . ?
Cl2 Pd P1 89.163(13) . . ?
Cl1 Pd P2 91.394(13) . . ?
Cl2 Pd P2 86.984(13) . . ?
P1 Pd P2 174.886(12) . . ?
O P1 C11 101.94(6) . . ?
O P1 C1 101.01(6) . . ?
C11 P1 C1 114.94(6) . . ?
O P1 Pd 109.11(4) . . ?
C11 P1 Pd 112.89(4) . . ?
C1 P1 Pd 115.14(4) . . ?
C33 P2 C21 103.04(7) . . ?
C33 P2 C27 107.70(7) . . ?
C21 P2 C27 105.79(7) . . ?
C33 P2 Pd 117.46(5) . . ?
C21 P2 Pd 116.32(5) . . ?
C27 P2 Pd 105.78(5) . . ?
P1 O H0A 111.6(16) . . ?
C9 C1 C8 109.38(11) . . ?
C9 C1 C2 108.40(11) . . ?
C8 C1 C2 107.70(11) . . ?
C9 C1 P1 113.42(9) . . ?
C8 C1 P1 111.53(9) . . ?
C2 C1 P1 106.17(9) . . ?
C3 C2 C1 110.32(11) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C10 C3 C2 110.06(13) . . ?
C10 C3 C4 109.27(13) . . ?
C2 C3 C4 109.20(12) . . ?
C10 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C5 C4 C3 109.57(12) . . ?
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 . . ?
C4 C5 C6 109.50(12) . . ?
C4 C5 C9 109.99(12) . . ?
C6 C5 C9 109.22(12) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C9 C5 H5A 109.4 . . ?
C7 C6 C5 109.57(11) . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C6 C7 C8 109.76(12) . . ?
C6 C7 C10 109.61(13) . . ?
C8 C7 C10 109.13(13) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C10 C7 H7A 109.4 . . ?
C7 C8 C1 110.32(11) . . ?
C7 C8 H8A 109.6 . . ?
C1 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C1 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C1 C9 C5 110.03(11) . . ?
C1 C9 H9A 109.7 . . ?
C5 C9 H9A 109.7 . . ?
C1 C9 H9B 109.7 . . ?
C5 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C3 C10 C7 109.37(12) . . ?
C3 C10 H10A 109.8 . . ?
C7 C10 H10A 109.8 . . ?
C3 C10 H10B 109.8 . . ?
C7 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C19 C11 C12 109.61(11) . . ?
C19 C11 C18 108.37(11) . . ?
C12 C11 C18 108.00(12) . . ?
C19 C11 P1 112.53(10) . . ?
C12 C11 P1 112.89(9) . . ?
C18 C11 P1 105.16(9) . . ?
C13 C12 C11 109.83(12) . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C20 C13 C12 109.56(13) . . ?
C20 C13 C14 109.40(13) . . ?
C12 C13 C14 109.99(13) . . ?
C20 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C15 C14 C13 109.42(12) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 109.49(14) . . ?
C14 C15 C19 109.35(13) . . ?
C16 C15 C19 109.92(12) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C19 C15 H15A 109.4 . . ?
C15 C16 C17 109.30(13) . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C20 C17 C16 109.65(13) . . ?
C20 C17 C18 109.78(13) . . ?
C16 C17 C18 109.45(14) . . ?
C20 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C17 C18 C11 110.19(11) . . ?
C17 C18 H18A 109.6 . . ?
C11 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C11 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C11 C19 C15 109.94(12) . . ?
C11 C19 H19A 109.7 . . ?
C15 C19 H19A 109.7 . . ?
C11 C19 H19B 109.7 . . ?
C15 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C17 C20 C13 109.19(13) . . ?
C17 C20 H20A 109.8 . . ?
C13 C20 H20A 109.8 . . ?
C17 C20 H20B 109.8 . . ?
C13 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C26 118.80(14) . . ?
C22 C21 P2 118.04(11) . . ?
C26 C21 P2 122.89(11) . . ?
C21 C22 C23 120.62(14) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C24 120.03(15) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 119.94(16) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.21(16) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C21 120.40(15) . . ?
C25 C26 H26A 119.8 . . ?
C21 C26 H26A 119.8 . . ?
C28 C27 C32 119.03(14) . . ?
C28 C27 P2 116.53(12) . . ?
C32 C27 P2 124.40(12) . . ?
C27 C28 C29 120.50(18) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 120.22(19) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C31 C30 C29 119.54(16) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C32 120.88(17) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C27 C32 C31 119.82(16) . . ?
C27 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C38 119.10(15) . . ?
C34 C33 P2 120.44(13) . . ?
C38 C33 P2 120.47(11) . . ?
C33 C34 C35 119.65(19) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C36 C35 C34 120.55(18) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 120.07(17) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C38 C37 C36 120.22(19) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C33 120.31(17) . . ?
C37 C38 H38A 119.8 . . ?
C33 C38 H38A 119.8 . . ?
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
Pd Cl1 2.2964(3) . ?
Pd Cl2 2.3086(4) . ?
Pd P1 2.3264(3) . ?
Pd P2 2.3452(3) . ?
P1 O 1.6135(10) . ?
P1 C11 1.8532(14) . ?
P1 C1 1.8593(13) . ?
P2 C33 1.8138(15) . ?
P2 C21 1.8176(14) . ?
P2 C27 1.8195(14) . ?
O H0A 0.74(2) . ?
C1 C9 1.5394(18) . ?
C1 C8 1.5462(18) . ?
C1 C2 1.5502(19) . ?
C2 C3 1.537(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C10 1.528(2) . ?
C3 C4 1.532(2) . ?
C3 H3A 1.0000 . ?
C4 C5 1.527(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.530(2) . ?
C5 C9 1.5396(19) . ?
C5 H5A 1.0000 . ?
C6 C7 1.530(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.536(2) . ?
C7 C10 1.532(2) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C19 1.5415(19) . ?
C11 C12 1.5422(19) . ?
C11 C18 1.5544(19) . ?
C12 C13 1.536(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C20 1.533(2) . ?
C13 C14 1.536(2) . ?
C13 H13A 1.0000 . ?
C14 C15 1.527(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.537(2) . ?
C15 C19 1.538(2) . ?
C15 H15A 1.0000 . ?
C16 C17 1.527(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.530(3) . ?
C17 C18 1.536(2) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.393(2) . ?
C21 C26 1.392(2) . ?
C22 C23 1.386(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.387(2) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.390(2) . ?
C27 C32 1.390(2) . ?
C28 C29 1.387(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.373(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.392(2) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.398(2) . ?
C33 C38 1.394(2) . ?
C34 C35 1.393(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.377(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.377(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.389(2) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
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
O P1 C1 C9 -155.85(9) . . . . ?
C11 P1 C1 C9 -47.01(11) . . . . ?
Pd P1 C1 C9 86.79(9) . . . . ?
O P1 C1 C8 -31.82(11) . . . . ?
C11 P1 C1 C8 77.02(11) . . . . ?
Pd P1 C1 C8 -149.18(8) . . . . ?
O P1 C1 C2 85.22(9) . . . . ?
C11 P1 C1 C2 -165.94(9) . . . . ?
Pd P1 C1 C2 -32.14(10) . . . . ?
C9 C1 C2 C3 59.44(14) . . . . ?
C8 C1 C2 C3 -58.81(15) . . . . ?
P1 C1 C2 C3 -178.39(10) . . . . ?
C1 C2 C3 C10 59.67(15) . . . . ?
C1 C2 C3 C4 -60.27(16) . . . . ?
C10 C3 C4 C5 -60.44(16) . . . . ?
C2 C3 C4 C5 59.98(16) . . . . ?
C3 C4 C5 C6 60.05(15) . . . . ?
C3 C4 C5 C9 -59.98(15) . . . . ?
C4 C5 C6 C7 -59.59(15) . . . . ?
C9 C5 C6 C7 60.91(15) . . . . ?
C5 C6 C7 C8 -60.28(16) . . . . ?
C5 C6 C7 C10 59.57(15) . . . . ?
C6 C7 C8 C1 58.73(16) . . . . ?
C10 C7 C8 C1 -61.41(16) . . . . ?
C9 C1 C8 C7 -57.64(16) . . . . ?
C2 C1 C8 C7 59.98(15) . . . . ?
P1 C1 C8 C7 176.09(10) . . . . ?
C8 C1 C9 C5 58.41(14) . . . . ?
C2 C1 C9 C5 -58.76(14) . . . . ?
P1 C1 C9 C5 -176.40(9) . . . . ?
C4 C5 C9 C1 59.89(15) . . . . ?
C6 C5 C9 C1 -60.30(14) . . . . ?
C2 C3 C10 C7 -59.67(16) . . . . ?
C4 C3 C10 C7 60.23(16) . . . . ?
C6 C7 C10 C3 -59.98(16) . . . . ?
C8 C7 C10 C3 60.25(16) . . . . ?
O P1 C11 C19 57.13(10) . . . . ?
C1 P1 C11 C19 -51.14(11) . . . . ?
Pd P1 C11 C19 174.04(8) . . . . ?
O P1 C11 C12 -178.14(9) . . . . ?
C1 P1 C11 C12 73.59(11) . . . . ?
Pd P1 C11 C12 -61.24(10) . . . . ?
O P1 C11 C18 -60.64(10) . . . . ?
C1 P1 C11 C18 -168.91(9) . . . . ?
Pd P1 C11 C18 56.26(10) . . . . ?
C19 C11 C12 C13 -57.98(15) . . . . ?
C18 C11 C12 C13 59.90(15) . . . . ?
P1 C11 C12 C13 175.72(10) . . . . ?
C11 C12 C13 C20 -61.37(16) . . . . ?
C11 C12 C13 C14 58.92(16) . . . . ?
C20 C13 C14 C15 60.10(17) . . . . ?
C12 C13 C14 C15 -60.29(17) . . . . ?
C13 C14 C15 C16 -59.90(16) . . . . ?
C13 C14 C15 C19 60.59(16) . . . . ?
C14 C15 C16 C17 60.02(17) . . . . ?
C19 C15 C16 C17 -60.12(18) . . . . ?
C15 C16 C17 C20 -60.30(17) . . . . ?
C15 C16 C17 C18 60.17(18) . . . . ?
C20 C17 C18 C11 59.88(16) . . . . ?
C16 C17 C18 C11 -60.51(17) . . . . ?
C19 C11 C18 C17 59.40(16) . . . . ?
C12 C11 C18 C17 -59.27(15) . . . . ?
P1 C11 C18 C17 179.96(11) . . . . ?
C12 C11 C19 C15 58.73(15) . . . . ?
C18 C11 C19 C15 -58.91(15) . . . . ?
P1 C11 C19 C15 -174.77(10) . . . . ?
C14 C15 C19 C11 -60.18(15) . . . . ?
C16 C15 C19 C11 60.04(16) . . . . ?
C16 C17 C20 C13 60.48(16) . . . . ?
C18 C17 C20 C13 -59.79(16) . . . . ?
C12 C13 C20 C17 60.51(17) . . . . ?
C14 C13 C20 C17 -60.14(16) . . . . ?
C33 P2 C21 C22 48.59(13) . . . . ?
C27 P2 C21 C22 161.53(11) . . . . ?
Pd P2 C21 C22 -81.40(12) . . . . ?
C33 P2 C21 C26 -137.45(13) . . . . ?
C27 P2 C21 C26 -24.51(14) . . . . ?
Pd P2 C21 C26 92.56(13) . . . . ?
C26 C21 C22 C23 -0.6(2) . . . . ?
P2 C21 C22 C23 173.61(12) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C21 0.4(3) . . . . ?
C22 C21 C26 C25 0.3(2) . . . . ?
P2 C21 C26 C25 -173.64(14) . . . . ?
C33 P2 C27 C28 -171.32(14) . . . . ?
C21 P2 C27 C28 79.02(15) . . . . ?
Pd P2 C27 C28 -44.95(15) . . . . ?
C33 P2 C27 C32 6.35(15) . . . . ?
C21 P2 C27 C32 -103.31(14) . . . . ?
Pd P2 C27 C32 132.72(12) . . . . ?
C32 C27 C28 C29 1.5(3) . . . . ?
P2 C27 C28 C29 179.30(18) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C28 C27 C32 C31 -0.7(2) . . . . ?
P2 C27 C32 C31 -178.34(13) . . . . ?
C30 C31 C32 C27 -0.1(3) . . . . ?
C21 P2 C33 C34 51.38(13) . . . . ?
C27 P2 C33 C34 -60.15(13) . . . . ?
Pd P2 C33 C34 -179.32(10) . . . . ?
C21 P2 C33 C38 -128.42(12) . . . . ?
C27 P2 C33 C38 120.04(12) . . . . ?
Pd P2 C33 C38 0.87(14) . . . . ?
C38 C33 C34 C35 -3.0(2) . . . . ?
P2 C33 C34 C35 177.23(13) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C37 1.8(3) . . . . ?
C35 C36 C37 C38 -2.5(3) . . . . ?
C36 C37 C38 C33 0.4(2) . . . . ?
C34 C33 C38 C37 2.3(2) . . . . ?
P2 C33 C38 C37 -177.92(12) . . . . ?
