#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:54:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105627.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_7105627
loop_
_publ_author_name
'Yinhua Huang'
'Sumod A. Pullarkat'
'Yongxin Li'
'Pak-Hing Leung'
_publ_section_title
;
 Palladium (II)-Catalyzed Asymmetric Hydrophosphination of Enones:
 Efficient Access to Chiral Tertiary Phosphines
;
_journal_issue                   37
_journal_name_full               'Chem. Commun.'
_journal_page_first              6950
_journal_page_last               6952
_journal_paper_doi               10.1039/c0cc00925c
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C41 H39 Cl N O P Pd, C6 H6'
_chemical_formula_sum            'C47 H45 Cl N O P Pd'
_chemical_formula_weight         812.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9358(3)
_cell_length_b                   10.0903(3)
_cell_length_c                   17.0594(4)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      2.37
_cell_volume                     1983.31(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34075
_diffrn_reflns_theta_full        33.07
_diffrn_reflns_theta_max         33.07
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.7919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.796
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         12613
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+0.0641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                11050
_reflns_number_total             12613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00925C.txt
_cod_data_source_block           leung466s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7105627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.600191(13) 0.74999(2) 0.868777(9) 0.01155(4) Uani 1 1 d . . .
C1 C 0.7399(2) 0.6881(3) 0.83416(15) 0.0134(5) Uani 1 1 d . . .
C2 C 0.7429(2) 0.6284(3) 0.75938(16) 0.0162(5) Uani 1 1 d . . .
H2 H 0.6725 0.6125 0.7191 0.019 Uiso 1 1 calc R . .
C3 C 0.8470(2) 0.5935(3) 0.74489(16) 0.0184(5) Uani 1 1 d . . .
H3 H 0.8476 0.5515 0.6951 0.022 Uiso 1 1 calc R . .
C4 C 0.9524(2) 0.6189(3) 0.80236(17) 0.0169(5) Uani 1 1 d . . .
C5 C 1.0612(2) 0.5958(3) 0.78481(19) 0.0222(6) Uani 1 1 d . . .
H5 H 1.0629 0.5579 0.7342 0.027 Uiso 1 1 calc R . .
C6 C 1.1629(2) 0.6274(3) 0.8397(2) 0.0245(6) Uani 1 1 d . . .
H6 H 1.2347 0.6137 0.8267 0.029 Uiso 1 1 calc R . .
C7 C 1.1613(2) 0.6802(3) 0.91527(19) 0.0245(6) Uani 1 1 d . . .
H7 H 1.2325 0.7027 0.9530 0.029 Uiso 1 1 calc R . .
C8 C 1.0595(2) 0.6998(3) 0.93583(17) 0.0198(6) Uani 1 1 d . . .
H8 H 1.0608 0.7335 0.9881 0.024 Uiso 1 1 calc R . .
C9 C 0.9511(2) 0.6703(3) 0.87955(16) 0.0153(5) Uani 1 1 d . . .
C10 C 0.8422(2) 0.6995(3) 0.89464(15) 0.0136(5) Uani 1 1 d . . .
C11 C 0.83386(17) 0.7460(4) 0.97734(13) 0.0163(4) Uani 1 1 d . . .
H11 H 0.8938 0.6985 1.0200 0.020 Uiso 1 1 calc R . .
C12 C 0.8545(3) 0.8938(3) 0.98801(19) 0.0245(6) Uani 1 1 d . . .
H12A H 0.7914 0.9416 0.9504 0.037 Uiso 1 1 calc R . .
H12B H 0.9285 0.9165 0.9766 0.037 Uiso 1 1 calc R . .
H12C H 0.8570 0.9188 1.0440 0.037 Uiso 1 1 calc R . .
C13 C 0.7144(2) 0.5607(3) 0.99856(17) 0.0220(6) Uani 1 1 d . . .
H13A H 0.7688 0.5393 1.0508 0.033 Uiso 1 1 calc R . .
H13B H 0.7377 0.5141 0.9549 0.033 Uiso 1 1 calc R . .
H13C H 0.6360 0.5329 0.9993 0.033 Uiso 1 1 calc R . .
C14 C 0.6876(2) 0.7721(4) 1.05467(14) 0.0249(8) Uani 1 1 d . . .
H14A H 0.6189 0.7305 1.0655 0.037 Uiso 1 1 calc R . .
H14B H 0.6719 0.8662 1.0423 0.037 Uiso 1 1 calc R . .
H14C H 0.7535 0.7634 1.1026 0.037 Uiso 1 1 calc R . .
C15 C 0.4031(2) 0.9611(3) 0.72885(18) 0.0138(6) Uani 1 1 d . . .
H15 H 0.3723 0.9725 0.6688 0.017 Uiso 1 1 calc R . .
C16 C 0.2958(2) 0.9584(3) 0.76341(15) 0.0148(5) Uani 1 1 d . . .
H16A H 0.2542 0.8733 0.7489 0.018 Uiso 1 1 calc R . .
H16B H 0.3214 0.9641 0.8234 0.018 Uiso 1 1 calc R . .
C17 C 0.2139(2) 1.0720(3) 0.73081(15) 0.0142(5) Uani 1 1 d . . .
C18 C 0.1074(2) 1.0867(3) 0.76099(15) 0.0142(5) Uani 1 1 d . . .
C19 C 0.0533(2) 0.9789(3) 0.78693(17) 0.0195(5) Uani 1 1 d . . .
H19 H 0.0850 0.8925 0.7874 0.023 Uiso 1 1 calc R . .
C20 C -0.0471(2) 0.9985(3) 0.81200(19) 0.0244(6) Uani 1 1 d . . .
H20 H -0.0856 0.9247 0.8278 0.029 Uiso 1 1 calc R . .
C21 C -0.0915(2) 1.1245(3) 0.81420(18) 0.0226(6) Uani 1 1 d . . .
H21 H -0.1591 1.1372 0.8328 0.027 Uiso 1 1 calc R . .
C22 C -0.0378(2) 1.2320(3) 0.78946(16) 0.0208(6) Uani 1 1 d . . .
H22 H -0.0683 1.3186 0.7910 0.025 Uiso 1 1 calc R . .
C23 C 0.0608(2) 1.2130(3) 0.76230(16) 0.0179(6) Uani 1 1 d . . .
H23 H 0.0970 1.2868 0.7444 0.021 Uiso 1 1 calc R . .
C24 C 0.4830(2) 1.0784(3) 0.75774(15) 0.0146(5) Uani 1 1 d . . .
C25 C 0.5164(2) 1.1591(3) 0.70150(16) 0.0181(5) Uani 1 1 d . . .
H25 H 0.4890 1.1400 0.6452 0.022 Uiso 1 1 calc R . .
C26 C 0.5891(2) 1.2669(4) 0.72643(16) 0.0207(6) Uani 1 1 d . . .
H26 H 0.6114 1.3205 0.6872 0.025 Uiso 1 1 calc R . .
C27 C 0.6295(2) 1.2969(3) 0.80831(19) 0.0216(6) Uani 1 1 d . . .
H27 H 0.6794 1.3706 0.8255 0.026 Uiso 1 1 calc R . .
C28 C 0.5962(2) 1.2180(3) 0.86463(17) 0.0218(7) Uani 1 1 d . . .
H28 H 0.6224 1.2388 0.9208 0.026 Uiso 1 1 calc R . .
C29 C 0.5246(2) 1.1084(3) 0.83989(16) 0.0176(5) Uani 1 1 d . . .
H29 H 0.5040 1.0538 0.8793 0.021 Uiso 1 1 calc R . .
C30 C 0.5665(2) 0.8355(3) 0.66439(15) 0.0163(5) Uani 1 1 d . . .
C31 C 0.6687(2) 0.9094(3) 0.68528(17) 0.0194(6) Uani 1 1 d . . .
H31 H 0.6996 0.9370 0.7399 0.023 Uiso 1 1 calc R . .
C32 C 0.7256(3) 0.9428(4) 0.62690(19) 0.0283(7) Uani 1 1 d . . .
H32 H 0.7945 0.9944 0.6413 0.034 Uiso 1 1 calc R . .
C33 C 0.6819(3) 0.9009(4) 0.5479(2) 0.0394(9) Uani 1 1 d . . .
H33 H 0.7206 0.9243 0.5078 0.047 Uiso 1 1 calc R . .
C34 C 0.5820(3) 0.8250(5) 0.5267(2) 0.0413(10) Uani 1 1 d . . .
H34 H 0.5531 0.7955 0.4722 0.050 Uiso 1 1 calc R . .
C35 C 0.5237(3) 0.7916(3) 0.58486(17) 0.0267(7) Uani 1 1 d . . .
H35 H 0.4552 0.7392 0.5703 0.032 Uiso 1 1 calc R . .
C36 C 0.3873(2) 0.6736(3) 0.70400(15) 0.0143(5) Uani 1 1 d . . .
C37 C 0.2860(2) 0.6917(3) 0.64152(16) 0.0172(5) Uani 1 1 d . . .
H37 H 0.2690 0.7760 0.6165 0.021 Uiso 1 1 calc R . .
C38 C 0.2106(2) 0.5866(3) 0.61629(16) 0.0179(5) Uani 1 1 d . . .
H38 H 0.1413 0.5998 0.5745 0.022 Uiso 1 1 calc R . .
C39 C 0.2349(2) 0.4622(3) 0.65134(16) 0.0183(6) Uani 1 1 d . . .
H39 H 0.1830 0.3906 0.6332 0.022 Uiso 1 1 calc R . .
C40 C 0.3356(2) 0.4429(3) 0.71314(17) 0.0191(5) Uani 1 1 d . . .
H40 H 0.3531 0.3580 0.7373 0.023 Uiso 1 1 calc R . .
C41 C 0.4108(3) 0.5495(3) 0.73943(19) 0.0168(6) Uani 1 1 d . . .
H41 H 0.4790 0.5367 0.7822 0.020 Uiso 1 1 calc R . .
C42 C 0.7921(4) 0.3272(5) 0.5764(2) 0.0508(11) Uani 1 1 d . . .
H42 H 0.7568 0.2763 0.6102 0.061 Uiso 1 1 calc R . .
C43 C 0.7392(4) 0.4401(5) 0.5416(2) 0.0514(12) Uani 1 1 d . . .
H43 H 0.6666 0.4660 0.5498 0.062 Uiso 1 1 calc R . .
C44 C 0.7919(4) 0.5164(5) 0.4946(3) 0.0530(12) Uani 1 1 d . . .
H44 H 0.7565 0.5967 0.4717 0.064 Uiso 1 1 calc R . .
C45 C 0.8958(4) 0.4772(6) 0.4806(3) 0.0641(15) Uani 1 1 d . . .
H45 H 0.9316 0.5298 0.4477 0.077 Uiso 1 1 calc R . .
C46 C 0.9480(4) 0.3591(5) 0.5152(3) 0.0571(13) Uani 1 1 d . . .
H46 H 1.0189 0.3303 0.5054 0.069 Uiso 1 1 calc R . .
C47 C 0.8950(4) 0.2850(5) 0.5637(2) 0.0515(12) Uani 1 1 d . . .
H47 H 0.9299 0.2053 0.5881 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.44104(5) 0.79272(7) 0.92508(4) 0.01925(15) Uani 1 1 d . . .
N1 N 0.71548(18) 0.7059(2) 0.98444(13) 0.0159(5) Uani 1 1 d . . .
O1 O 0.23324(17) 1.1507(2) 0.68170(12) 0.0208(4) Uani 1 1 d . . .
P1 P 0.49101(5) 0.80462(7) 0.74325(4) 0.01177(13) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Pd1 N1 79.80(9) . . ?
C1 Pd1 P1 96.58(7) . . ?
N1 Pd1 P1 175.13(6) . . ?
C1 Pd1 Cl1 170.39(8) . . ?
N1 Pd1 Cl1 93.12(6) . . ?
P1 Pd1 Cl1 90.84(2) . . ?
C10 C1 C2 118.8(2) . . ?
C10 C1 Pd1 113.23(18) . . ?
C2 C1 Pd1 127.87(19) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C9 119.4(2) . . ?
C3 C4 C5 121.5(3) . . ?
C9 C4 C5 119.1(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C10 118.4(2) . . ?
C4 C9 C8 118.2(2) . . ?
C10 C9 C8 123.1(2) . . ?
C1 C10 C9 121.3(2) . . ?
C1 C10 C11 117.4(2) . . ?
C9 C10 C11 121.3(2) . . ?
N1 C11 C10 106.5(2) . . ?
N1 C11 C12 112.4(3) . . ?
C10 C11 C12 111.6(3) . . ?
N1 C11 H11 108.7 . . ?
C10 C11 H11 108.7 . . ?
C12 C11 H11 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C15 C16 113.8(2) . . ?
C24 C15 P1 109.30(18) . . ?
C16 C15 P1 115.3(2) . . ?
C24 C15 H15 105.9 . . ?
C16 C15 H15 105.9 . . ?
P1 C15 H15 105.9 . . ?
C17 C16 C15 111.5(2) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
O1 C17 C18 120.1(2) . . ?
O1 C17 C16 121.7(2) . . ?
C18 C17 C16 118.2(2) . . ?
C23 C18 C19 119.3(2) . . ?
C23 C18 C17 118.3(2) . . ?
C19 C18 C17 122.4(2) . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C29 C24 C25 118.4(3) . . ?
C29 C24 C15 121.6(2) . . ?
C25 C24 C15 120.0(2) . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 120.4(3) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C35 C30 C31 119.6(2) . . ?
C35 C30 P1 122.4(2) . . ?
C31 C30 P1 118.0(2) . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 119.5(3) . . ?
C30 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C41 C36 C37 119.1(3) . . ?
C41 C36 P1 117.1(2) . . ?
C37 C36 P1 123.8(2) . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.9(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C36 C41 C40 121.0(3) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C47 121.7(5) . . ?
C43 C42 H42 119.2 . . ?
C47 C42 H42 119.2 . . ?
C42 C43 C44 119.4(5) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C45 120.5(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.4(5) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 119.3(5) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C42 C47 C46 119.6(4) . . ?
C42 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C14 N1 C13 107.5(2) . . ?
C14 N1 C11 110.9(2) . . ?
C13 N1 C11 109.0(2) . . ?
C14 N1 Pd1 115.19(17) . . ?
C13 N1 Pd1 108.92(16) . . ?
C11 N1 Pd1 105.16(14) . . ?
C36 P1 C30 105.79(12) . . ?
C36 P1 C15 105.09(13) . . ?
C30 P1 C15 97.27(13) . . ?
C36 P1 Pd1 109.88(9) . . ?
C30 P1 Pd1 117.64(9) . . ?
C15 P1 Pd1 119.52(10) . . ?
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 C1 2.008(2) . ?
Pd1 N1 2.137(2) . ?
Pd1 P1 2.2651(7) . ?
Pd1 Cl1 2.3810(6) . ?
C1 C10 1.383(3) . ?
C1 C2 1.419(4) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.419(4) . ?
C4 C5 1.426(4) . ?
C5 C6 1.363(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(3) . ?
C10 C11 1.515(3) . ?
C11 N1 1.505(3) . ?
C11 C12 1.515(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.485(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.484(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C24 1.520(4) . ?
C15 C16 1.543(4) . ?
C15 P1 1.876(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.515(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O1 1.220(3) . ?
C17 C18 1.499(4) . ?
C18 C23 1.393(4) . ?
C18 C19 1.394(4) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.392(4) . ?
C24 C25 1.394(4) . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.392(4) . ?
C30 C31 1.394(4) . ?
C30 P1 1.831(2) . ?
C31 C32 1.385(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.387(4) . ?
C36 C37 1.400(4) . ?
C36 P1 1.815(3) . ?
C37 C38 1.385(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.361(7) . ?
C42 C47 1.369(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(7) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
