#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/17/4311752.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_4311752
loop_
_publ_author_name
'Olaf Kühl'
'Steffen Blaurock'
_publ_section_title
;
 (R/S)A2- or
 (R,S/S,R)p,p'-[Pd(κ2-P,P-{P(OC6H3But2-2,4)2N(Me)C(O)N(Me)PPh2}Cl2]:
 Chirality Created by Ring Tilting
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6543
_journal_page_last               6545
_journal_paper_doi               10.1021/ic049222e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C47 H66 Cl2 N2 O4 P2 Pd'
_chemical_formula_weight         962.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.548(3)
_cell_angle_beta                 99.170(3)
_cell_angle_gamma                91.801(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0035(16)
_cell_length_b                   12.3234(18)
_cell_length_c                   19.092(3)
_cell_measurement_reflns_used    134
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      1.12
_cell_volume                     2466.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL PLUS'
_computing_publication_material  'Bruker SHELXTL PLUS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       omega-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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20347
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.8427
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         14310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.262
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+1.9175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                10773
_reflns_number_total             14310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049222esi20040615_080515.cif
_cod_data_source_block           c1425
_cod_original_formula_sum        'C43 H58 Cl2 N2 O3 P2 Pd * C4 H8 O'
_cod_database_code               4311752
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.51701(2) 0.75516(2) 0.675883(13) 0.02931(7) Uani 1 1 d . . .
P1 P 0.32180(7) 0.68838(7) 0.65761(5) 0.03110(17) Uani 1 1 d . . .
P2 P 0.55480(7) 0.73517(6) 0.78725(4) 0.02860(16) Uani 1 1 d . . .
Cl1 Cl 0.47637(9) 0.79522(10) 0.56175(6) 0.0549(3) Uani 1 1 d . . .
Cl2 Cl 0.72636(8) 0.81359(8) 0.69461(5) 0.0470(2) Uani 1 1 d . . .
O1 O 0.2768(3) 0.5695(3) 0.82008(16) 0.0568(7) Uani 1 1 d . . .
O2 O 0.6649(2) 0.66374(17) 0.80983(13) 0.0355(5) Uani 1 1 d . . .
O3 O 0.6074(2) 0.84633(17) 0.84926(12) 0.0334(5) Uani 1 1 d . . .
N1 N 0.2943(2) 0.5986(2) 0.70980(16) 0.0356(6) Uani 1 1 d . . .
N2 N 0.4351(3) 0.6913(2) 0.82128(15) 0.0359(6) Uani 1 1 d . . .
C1 C 0.3322(3) 0.6167(3) 0.78497(19) 0.0352(7) Uani 1 1 d . . .
C2 C 0.1904(5) 0.5105(4) 0.6810(3) 0.0551(11) Uani 1 1 d . . .
H2A H 0.213(6) 0.445(6) 0.694(4) 0.12(2) Uiso 1 1 d . . .
H2B H 0.181(5) 0.488(5) 0.635(3) 0.09(2) Uiso 1 1 d . . .
H2C H 0.123(7) 0.540(6) 0.693(4) 0.13(3) Uiso 1 1 d . . .
C3 C 0.4573(6) 0.7064(5) 0.9020(2) 0.0610(12) Uani 1 1 d . . .
H3A H 0.386(7) 0.688(6) 0.917(4) 0.13(3) Uiso 1 1 d . . .
H3B H 0.492(5) 0.774(5) 0.927(3) 0.070(15) Uiso 1 1 d . . .
H3C H 0.534(10) 0.671(9) 0.911(5) 0.21(4) Uiso 1 1 d . . .
C4 C 0.2148(3) 0.7961(3) 0.67638(19) 0.0361(7) Uani 1 1 d . . .
C5 C 0.2174(4) 0.8869(3) 0.6456(2) 0.0490(9) Uani 1 1 d . . .
H5A H 0.269(3) 0.887(3) 0.615(2) 0.032(9) Uiso 1 1 d . . .
C6 C 0.1377(5) 0.9715(4) 0.6627(3) 0.0641(12) Uani 1 1 d . . .
H6A H 0.142(5) 1.024(5) 0.638(3) 0.090(18) Uiso 1 1 d . . .
C7 C 0.0585(4) 0.9671(4) 0.7099(3) 0.0625(12) Uani 1 1 d . . .
H7A H 0.013(5) 1.030(4) 0.726(3) 0.082(16) Uiso 1 1 d . . .
C8 C 0.0557(4) 0.8789(4) 0.7410(3) 0.0632(12) Uani 1 1 d . . .
H8A H 0.005(5) 0.871(5) 0.768(3) 0.090(19) Uiso 1 1 d . . .
C9 C 0.1341(4) 0.7930(4) 0.7248(3) 0.0511(10) Uani 1 1 d . . .
H9A H 0.128(4) 0.739(4) 0.746(2) 0.057(13) Uiso 1 1 d . . .
C10 C 0.2725(3) 0.6021(3) 0.56528(18) 0.0371(7) Uani 1 1 d . . .
C11 C 0.1655(4) 0.6195(4) 0.5217(2) 0.0511(10) Uani 1 1 d . . .
H11A H 0.118(4) 0.673(4) 0.540(2) 0.055(12) Uiso 1 1 d . . .
C12 C 0.1320(5) 0.5521(4) 0.4505(3) 0.0659(13) Uani 1 1 d . . .
H12A H 0.054(5) 0.570(4) 0.422(3) 0.080(16) Uiso 1 1 d . . .
C13 C 0.2023(5) 0.4672(4) 0.4235(3) 0.0659(13) Uani 1 1 d . . .
H13A H 0.178(4) 0.421(4) 0.378(3) 0.069(14) Uiso 1 1 d . . .
C14 C 0.3079(5) 0.4474(4) 0.4669(3) 0.0617(12) Uani 1 1 d . . .
H14A H 0.351(5) 0.389(5) 0.448(3) 0.097(19) Uiso 1 1 d . . .
C15 C 0.3435(4) 0.5167(4) 0.5366(2) 0.0506(9) Uani 1 1 d . . .
H15A H 0.410(4) 0.501(4) 0.565(2) 0.056(12) Uiso 1 1 d . . .
C16 C 0.6804(3) 0.5508(2) 0.77561(18) 0.0313(6) Uani 1 1 d . . .
C17 C 0.5927(3) 0.4884(3) 0.7186(2) 0.0403(8) Uani 1 1 d . . .
H17A H 0.524(3) 0.521(3) 0.704(2) 0.037(9) Uiso 1 1 d . . .
C18 C 0.6076(4) 0.3767(3) 0.6857(2) 0.0419(8) Uani 1 1 d . . .
H18A H 0.546(4) 0.339(3) 0.645(2) 0.044(10) Uiso 1 1 d . . .
C19 C 0.7092(3) 0.3256(3) 0.71097(19) 0.0386(7) Uani 1 1 d . . .
C20 C 0.7962(3) 0.3918(3) 0.7684(2) 0.0378(7) Uani 1 1 d . . .
H20A H 0.866(3) 0.358(3) 0.787(2) 0.039(10) Uiso 1 1 d . . .
C21 C 0.7870(3) 0.5048(3) 0.80256(17) 0.0315(6) Uani 1 1 d . . .
C22 C 0.7281(4) 0.2008(3) 0.6784(2) 0.0493(9) Uani 1 1 d . . .
C23 C 0.6120(7) 0.1374(4) 0.6299(4) 0.086(2) Uani 1 1 d . . .
H23A H 0.608(7) 0.175(7) 0.589(4) 0.15(3) Uiso 1 1 d . . .
H23B H 0.545(8) 0.140(7) 0.662(5) 0.16(4) Uiso 1 1 d . . .
H23C H 0.622(5) 0.056(5) 0.606(3) 0.088(17) Uiso 1 1 d . . .
C24 C 0.8356(10) 0.1956(6) 0.6370(6) 0.111(3) Uani 1 1 d . . .
H24A H 0.804(5) 0.227(5) 0.594(3) 0.076(17) Uiso 1 1 d . . .
H24B H 0.849(6) 0.119(6) 0.615(4) 0.12(2) Uiso 1 1 d . . .
H24C H 0.911(10) 0.232(9) 0.672(6) 0.21(6) Uiso 1 1 d . . .
C25 C 0.7629(7) 0.1443(4) 0.7411(3) 0.0746(16) Uani 1 1 d . . .
H25A H 0.761(5) 0.068(5) 0.721(3) 0.075(15) Uiso 1 1 d . . .
H25B H 0.687(6) 0.154(5) 0.769(4) 0.11(2) Uiso 1 1 d . . .
H25C H 0.839(6) 0.177(5) 0.779(4) 0.11(2) Uiso 1 1 d . . .
C26 C 0.8892(3) 0.5732(3) 0.8634(2) 0.0402(8) Uani 1 1 d . . .
C27 C 0.9938(5) 0.5005(5) 0.8834(3) 0.0626(13) Uani 1 1 d . . .
H27A H 1.053(4) 0.546(3) 0.916(2) 0.044(11) Uiso 1 1 d . . .
H27B H 1.033(5) 0.469(4) 0.847(3) 0.069(16) Uiso 1 1 d . . .
H27C H 0.961(5) 0.443(5) 0.899(3) 0.073(17) Uiso 1 1 d . . .
C28 C 0.8387(5) 0.6222(5) 0.9340(2) 0.0578(11) Uani 1 1 d . . .
H28A H 0.788(5) 0.678(4) 0.929(3) 0.072(15) Uiso 1 1 d . . .
H28B H 0.901(4) 0.655(4) 0.976(3) 0.061(13) Uiso 1 1 d . . .
H28C H 0.794(5) 0.563(4) 0.947(3) 0.070(15) Uiso 1 1 d . . .
C29 C 0.9453(4) 0.6662(4) 0.8360(3) 0.0544(10) Uani 1 1 d . . .
H29A H 0.890(5) 0.716(4) 0.825(3) 0.076(16) Uiso 1 1 d . . .
H29B H 0.976(5) 0.639(4) 0.794(3) 0.078(17) Uiso 1 1 d . . .
H29C H 1.013(5) 0.708(4) 0.872(3) 0.071(14) Uiso 1 1 d . . .
C30 C 0.5607(3) 0.9533(3) 0.85553(17) 0.0328(6) Uani 1 1 d . . .
C31 C 0.4418(3) 0.9620(3) 0.8223(2) 0.0420(8) Uani 1 1 d . . .
H31A H 0.392(4) 0.900(3) 0.801(2) 0.046(11) Uiso 1 1 d . . .
C32 C 0.3971(4) 1.0666(3) 0.8268(2) 0.0462(9) Uani 1 1 d . . .
H32A H 0.324(4) 1.071(3) 0.803(2) 0.049(11) Uiso 1 1 d . . .
C33 C 0.4694(3) 1.1639(3) 0.86492(18) 0.0379(7) Uani 1 1 d . . .
C34 C 0.5857(4) 1.1503(3) 0.9004(2) 0.0387(7) Uani 1 1 d . . .
H34A H 0.630(4) 1.210(3) 0.927(2) 0.046(11) Uiso 1 1 d . . .
C35 C 0.6363(3) 1.0471(3) 0.89792(17) 0.0341(7) Uani 1 1 d . . .
C36 C 0.4197(4) 1.2792(3) 0.8660(2) 0.0476(9) Uani 1 1 d . . .
C37 C 0.3724(9) 1.2841(6) 0.7881(3) 0.085(2) Uani 1 1 d . . .
H37A H 0.293(5) 1.226(5) 0.772(3) 0.09(2) Uiso 1 1 d . . .
H37B H 0.434(7) 1.271(6) 0.761(4) 0.12(3) Uiso 1 1 d . . .
H37C H 0.341(7) 1.361(7) 0.794(4) 0.15(3) Uiso 1 1 d . . .
C38 C 0.5219(7) 1.3758(4) 0.9005(4) 0.089(2) Uani 1 1 d . . .
H38A H 0.553(6) 1.379(5) 0.961(4) 0.12(2) Uiso 1 1 d . . .
H38B H 0.485(6) 1.444(6) 0.896(3) 0.11(2) Uiso 1 1 d . . .
H38C H 0.591(6) 1.358(5) 0.867(4) 0.11(2) Uiso 1 1 d . . .
C39 C 0.3166(7) 1.2954(6) 0.9108(4) 0.088(2) Uani 1 1 d . . .
H39A H 0.243(7) 1.246(7) 0.871(5) 0.15(3) Uiso 1 1 d . . .
H39B H 0.293(5) 1.369(5) 0.913(3) 0.094(18) Uiso 1 1 d . . .
H39C H 0.351(6) 1.304(5) 0.966(4) 0.11(2) Uiso 1 1 d . . .
C40 C 0.7651(3) 1.0387(3) 0.9411(2) 0.0455(9) Uani 1 1 d . . .
C41 C 0.7518(6) 0.9721(6) 0.9972(3) 0.0693(14) Uani 1 1 d . . .
H41A H 0.720(6) 0.905(5) 0.981(3) 0.09(2) Uiso 1 1 d . . .
H41B H 0.704(5) 1.006(5) 1.031(3) 0.091(19) Uiso 1 1 d . . .
H41C H 0.835(6) 0.972(5) 1.029(3) 0.096(18) Uiso 1 1 d . . .
C42 C 0.8502(4) 0.9827(4) 0.8890(3) 0.0522(10) Uani 1 1 d . . .
H42A H 0.824(4) 0.917(4) 0.864(3) 0.068(15) Uiso 1 1 d . . .
H42B H 0.938(4) 0.983(3) 0.921(2) 0.054(12) Uiso 1 1 d . . .
H42C H 0.864(4) 1.026(4) 0.857(3) 0.060(14) Uiso 1 1 d . . .
C43 C 0.8282(5) 1.1552(5) 0.9823(4) 0.0788(19) Uani 1 1 d . . .
H43A H 0.903(6) 1.142(5) 1.003(3) 0.10(2) Uiso 1 1 d . . .
H43B H 0.783(5) 1.186(5) 1.021(3) 0.086(18) Uiso 1 1 d . . .
H43C H 0.833(4) 1.206(4) 0.950(3) 0.064(15) Uiso 1 1 d . . .
O1L O 0.8376(7) 0.7743(5) 0.4061(4) 0.146(2) Uani 1 1 d . . .
C1L C 0.9026(8) 0.7951(10) 0.4792(6) 0.154(4) Uani 1 1 d . . .
H1LA H 0.9901 0.8113 0.4812 0.185 Uiso 1 1 calc R . .
H1LB H 0.8916 0.7307 0.4988 0.185 Uiso 1 1 calc R . .
C2L C 0.8500(8) 0.8899(9) 0.5193(5) 0.170(5) Uani 1 1 d . . .
H2LA H 0.8447 0.8825 0.5681 0.204 Uiso 1 1 calc R . .
H2LB H 0.9006 0.9581 0.5240 0.204 Uiso 1 1 calc R . .
C3L C 0.7304(6) 0.8944(6) 0.4798(4) 0.101(2) Uani 1 1 d . . .
H3LA H 0.7248 0.9617 0.4622 0.121 Uiso 1 1 calc R . .
H3LB H 0.6677 0.8923 0.5100 0.121 Uiso 1 1 calc R . .
C4L C 0.7182(6) 0.7958(7) 0.4203(4) 0.119(3) Uani 1 1 d . . .
H4LA H 0.6812 0.7328 0.4333 0.143 Uiso 1 1 calc R . .
H4LB H 0.6663 0.8077 0.3772 0.143 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
Cl Cl 0.1484 0.1585 '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'
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
P2 Pd1 P1 93.20(3) . . ?
P2 Pd1 Cl1 174.44(4) . . ?
P1 Pd1 Cl1 88.24(3) . . ?
P2 Pd1 Cl2 85.69(3) . . ?
P1 Pd1 Cl2 176.27(3) . . ?
Cl1 Pd1 Cl2 93.20(4) . . ?
N1 P1 C10 102.48(15) . . ?
N1 P1 C4 105.16(15) . . ?
C10 P1 C4 108.54(16) . . ?
N1 P1 Pd1 114.31(10) . . ?
C10 P1 Pd1 111.72(11) . . ?
C4 P1 Pd1 113.81(11) . . ?
O2 P2 O3 94.20(12) . . ?
O2 P2 N2 104.89(14) . . ?
O3 P2 N2 101.64(13) . . ?
O2 P2 Pd1 119.76(10) . . ?
O3 P2 Pd1 115.18(9) . . ?
N2 P2 Pd1 117.44(10) . . ?
C16 O2 P2 126.4(2) . . ?
C30 O3 P2 125.3(2) . . ?
C1 N1 C2 111.8(3) . . ?
C1 N1 P1 126.6(2) . . ?
C2 N1 P1 118.7(3) . . ?
C1 N2 C3 112.8(3) . . ?
C1 N2 P2 129.5(2) . . ?
C3 N2 P2 115.2(3) . . ?
O1 C1 N1 120.7(3) . . ?
O1 C1 N2 119.2(3) . . ?
N1 C1 N2 120.1(3) . . ?
N1 C2 H2A 110(4) . . ?
N1 C2 H2B 111(4) . . ?
H2A C2 H2B 100(5) . . ?
N1 C2 H2C 108(5) . . ?
H2A C2 H2C 119(6) . . ?
H2B C2 H2C 108(6) . . ?
N2 C3 H3A 110(5) . . ?
N2 C3 H3B 113(3) . . ?
H3A C3 H3B 113(6) . . ?
N2 C3 H3C 103(6) . . ?
H3A C3 H3C 124(7) . . ?
H3B C3 H3C 93(6) . . ?
C9 C4 C5 119.0(3) . . ?
C9 C4 P1 120.7(3) . . ?
C5 C4 P1 120.2(3) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5A 118(2) . . ?
C6 C5 H5A 123(2) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6A 126(4) . . ?
C5 C6 H6A 113(4) . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7A 119(3) . . ?
C8 C7 H7A 120(3) . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 H8A 123(4) . . ?
C9 C8 H8A 116(4) . . ?
C4 C9 C8 120.1(4) . . ?
C4 C9 H9A 123(3) . . ?
C8 C9 H9A 117(3) . . ?
C11 C10 C15 118.8(4) . . ?
C11 C10 P1 121.7(3) . . ?
C15 C10 P1 119.5(3) . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11A 120(3) . . ?
C12 C11 H11A 120(3) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12A 124(3) . . ?
C11 C12 H12A 116(3) . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13A 120(3) . . ?
C14 C13 H13A 119(3) . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14A 122(4) . . ?
C13 C14 H14A 119(4) . . ?
C14 C15 C10 121.3(4) . . ?
C14 C15 H15A 118(3) . . ?
C10 C15 H15A 120(3) . . ?
C17 C16 C21 121.8(3) . . ?
C17 C16 O2 121.0(3) . . ?
C21 C16 O2 117.2(3) . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17A 119(2) . . ?
C18 C17 H17A 120(2) . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18A 123(2) . . ?
C17 C18 H18A 117(2) . . ?
C18 C19 C20 117.2(3) . . ?
C18 C19 C22 122.5(3) . . ?
C20 C19 C22 120.3(3) . . ?
C21 C20 C19 124.9(3) . . ?
C21 C20 H20A 117(2) . . ?
C19 C20 H20A 118(2) . . ?
C20 C21 C16 115.1(3) . . ?
C20 C21 C26 121.7(3) . . ?
C16 C21 C26 123.2(3) . . ?
C23 C22 C24 111.9(6) . . ?
C23 C22 C19 112.1(4) . . ?
C24 C22 C19 108.0(4) . . ?
C23 C22 C25 107.5(5) . . ?
C24 C22 C25 108.0(6) . . ?
C19 C22 C25 109.3(3) . . ?
C22 C23 H23A 99(5) . . ?
C22 C23 H23B 108(5) . . ?
H23A C23 H23B 124(7) . . ?
C22 C23 H23C 114(3) . . ?
H23A C23 H23C 105(5) . . ?
H23B C23 H23C 108(6) . . ?
C22 C24 H24A 104(3) . . ?
C22 C24 H24B 110(4) . . ?
H24A C24 H24B 105(5) . . ?
C22 C24 H24C 109(6) . . ?
H24A C24 H24C 120(7) . . ?
H24B C24 H24C 109(7) . . ?
C22 C25 H25A 108(3) . . ?
C22 C25 H25B 104(3) . . ?
H25A C25 H25B 104(5) . . ?
C22 C25 H25C 118(4) . . ?
H25A C25 H25C 114(5) . . ?
H25B C25 H25C 107(5) . . ?
C29 C26 C28 111.0(4) . . ?
C29 C26 C21 108.7(3) . . ?
C28 C26 C21 111.0(3) . . ?
C29 C26 C27 107.6(4) . . ?
C28 C26 C27 106.5(4) . . ?
C21 C26 C27 111.9(3) . . ?
C26 C27 H27A 108(3) . . ?
C26 C27 H27B 115(3) . . ?
H27A C27 H27B 103(4) . . ?
C26 C27 H27C 109(3) . . ?
H27A C27 H27C 115(4) . . ?
H27B C27 H27C 107(5) . . ?
C26 C28 H28A 112(3) . . ?
C26 C28 H28B 114(3) . . ?
H28A C28 H28B 106(4) . . ?
C26 C28 H28C 110(3) . . ?
H28A C28 H28C 110(4) . . ?
H28B C28 H28C 105(4) . . ?
C26 C29 H29A 114(3) . . ?
C26 C29 H29B 112(3) . . ?
H29A C29 H29B 105(4) . . ?
C26 C29 H29C 111(3) . . ?
H29A C29 H29C 108(4) . . ?
H29B C29 H29C 106(4) . . ?
C31 C30 C35 122.0(3) . . ?
C31 C30 O3 120.0(3) . . ?
C35 C30 O3 118.0(3) . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31A 120(3) . . ?
C30 C31 H31A 119(3) . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32A 119(3) . . ?
C33 C32 H32A 120(3) . . ?
C34 C33 C32 116.6(3) . . ?
C34 C33 C36 123.3(3) . . ?
C32 C33 C36 120.0(3) . . ?
C33 C34 C35 125.0(3) . . ?
C33 C34 H34A 118(3) . . ?
C35 C34 H34A 117(3) . . ?
C30 C35 C34 115.1(3) . . ?
C30 C35 C40 122.9(3) . . ?
C34 C35 C40 122.0(3) . . ?
C37 C36 C39 110.4(5) . . ?
C37 C36 C33 109.2(3) . . ?
C39 C36 C33 108.8(4) . . ?
C37 C36 C38 107.9(5) . . ?
C39 C36 C38 108.9(5) . . ?
C33 C36 C38 111.5(4) . . ?
C36 C37 H37A 103(3) . . ?
C36 C37 H37B 109(5) . . ?
H37A C37 H37B 117(6) . . ?
C36 C37 H37C 104(5) . . ?
H37A C37 H37C 106(5) . . ?
H37B C37 H37C 115(6) . . ?
C36 C38 H38A 109(3) . . ?
C36 C38 H38B 106(4) . . ?
H38A C38 H38B 111(5) . . ?
C36 C38 H38C 105(4) . . ?
H38A C38 H38C 115(5) . . ?
H38B C38 H38C 110(5) . . ?
C36 C39 H39A 100(4) . . ?
C36 C39 H39B 106(4) . . ?
H39A C39 H39B 101(5) . . ?
C36 C39 H39C 111(4) . . ?
H39A C39 H39C 137(6) . . ?
H39B C39 H39C 100(5) . . ?
C41 C40 C42 110.5(4) . . ?
C41 C40 C43 108.4(5) . . ?
C42 C40 C43 106.3(4) . . ?
C41 C40 C35 109.2(4) . . ?
C42 C40 C35 110.6(3) . . ?
C43 C40 C35 111.7(3) . . ?
C40 C41 H41A 117(4) . . ?
C40 C41 H41B 112(4) . . ?
H41A C41 H41B 104(6) . . ?
C40 C41 H41C 110(3) . . ?
H41A C41 H41C 109(5) . . ?
H41B C41 H41C 103(5) . . ?
C40 C42 H42A 114(3) . . ?
C40 C42 H42B 108(2) . . ?
H42A C42 H42B 111(4) . . ?
C40 C42 H42C 111(3) . . ?
H42A C42 H42C 109(4) . . ?
H42B C42 H42C 104(4) . . ?
C40 C43 H43A 106(4) . . ?
C40 C43 H43B 107(3) . . ?
H43A C43 H43B 108(5) . . ?
C40 C43 H43C 113(3) . . ?
H43A C43 H43C 112(5) . . ?
H43B C43 H43C 111(5) . . ?
C1L O1L C4L 99.8(6) . . ?
O1L C1L C2L 104.7(6) . . ?
O1L C1L H1LA 110.8 . . ?
C2L C1L H1LA 110.8 . . ?
O1L C1L H1LB 110.8 . . ?
C2L C1L H1LB 110.8 . . ?
H1LA C1L H1LB 108.9 . . ?
C3L C2L C1L 107.4(6) . . ?
C3L C2L H2LA 110.3 . . ?
C1L C2L H2LA 110.3 . . ?
C3L C2L H2LB 110.2 . . ?
C1L C2L H2LB 110.2 . . ?
H2LA C2L H2LB 108.5 . . ?
C2L C3L C4L 102.7(6) . . ?
C2L C3L H3LA 111.2 . . ?
C4L C3L H3LA 111.2 . . ?
C2L C3L H3LB 111.2 . . ?
C4L C3L H3LB 111.2 . . ?
H3LA C3L H3LB 109.1 . . ?
O1L C4L C3L 106.7(5) . . ?
O1L C4L H4LA 110.4 . . ?
C3L C4L H4LA 110.4 . . ?
O1L C4L H4LB 110.4 . . ?
C3L C4L H4LB 110.4 . . ?
H4LA C4L H4LB 108.6 . . ?
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 2.1777(9) . ?
Pd1 P1 2.2178(9) . ?
Pd1 Cl1 2.3314(10) . ?
Pd1 Cl2 2.3360(9) . ?
P1 N1 1.714(3) . ?
P1 C10 1.803(3) . ?
P1 C4 1.809(3) . ?
P2 O2 1.587(2) . ?
P2 O3 1.591(2) . ?
P2 N2 1.689(3) . ?
O1 C1 1.209(4) . ?
O2 C16 1.409(4) . ?
O3 C30 1.414(3) . ?
N1 C1 1.388(4) . ?
N1 C2 1.486(5) . ?
N2 C1 1.405(4) . ?
N2 C3 1.483(5) . ?
C2 H2A 0.93(7) . ?
C2 H2B 0.83(6) . ?
C2 H2C 0.87(8) . ?
C3 H3A 0.91(8) . ?
C3 H3B 0.89(5) . ?
C3 H3C 0.97(11) . ?
C4 C9 1.386(5) . ?
C4 C5 1.391(5) . ?
C5 C6 1.393(6) . ?
C5 H5A 0.88(4) . ?
C6 C7 1.359(7) . ?
C6 H6A 0.90(6) . ?
C7 C8 1.363(7) . ?
C7 H7A 0.94(5) . ?
C8 C9 1.393(6) . ?
C8 H8A 0.85(6) . ?
C9 H9A 0.87(4) . ?
C10 C11 1.384(5) . ?
C10 C15 1.384(5) . ?
C11 C12 1.389(6) . ?
C11 H11A 0.89(4) . ?
C12 C13 1.366(7) . ?
C12 H12A 1.00(5) . ?
C13 C14 1.381(7) . ?
C13 H13A 0.90(5) . ?
C14 C15 1.377(6) . ?
C14 H14A 0.91(6) . ?
C15 H15A 0.90(4) . ?
C16 C17 1.381(5) . ?
C16 C21 1.399(4) . ?
C17 C18 1.389(5) . ?
C17 H17A 0.90(4) . ?
C18 C19 1.379(5) . ?
C18 H18A 0.95(4) . ?
C19 C20 1.398(5) . ?
C19 C22 1.541(5) . ?
C20 C21 1.395(4) . ?
C20 H20A 0.95(4) . ?
C21 C26 1.536(5) . ?
C22 C23 1.516(7) . ?
C22 C24 1.518(8) . ?
C22 C25 1.535(7) . ?
C23 H23A 1.00(8) . ?
C23 H23B 1.03(9) . ?
C23 H23C 1.00(6) . ?
C24 H24A 1.01(5) . ?
C24 H24B 0.95(7) . ?
C24 H24C 0.99(10) . ?
C25 H25A 0.93(5) . ?
C25 H25B 1.06(7) . ?
C25 H25C 1.01(7) . ?
C26 C29 1.526(6) . ?
C26 C28 1.530(6) . ?
C26 C27 1.539(5) . ?
C27 H27A 0.90(4) . ?
C27 H27B 0.89(5) . ?
C27 H27C 0.92(5) . ?
C28 H28A 0.91(5) . ?
C28 H28B 0.96(5) . ?
C28 H28C 0.97(5) . ?
C29 H29A 0.92(5) . ?
C29 H29B 0.92(6) . ?
C29 H29C 0.96(5) . ?
C30 C31 1.380(5) . ?
C30 C35 1.393(5) . ?
C31 C32 1.381(5) . ?
C31 H31A 0.90(4) . ?
C32 C33 1.385(5) . ?
C32 H32A 0.87(4) . ?
C33 C34 1.386(5) . ?
C33 C36 1.535(4) . ?
C34 C35 1.397(4) . ?
C34 H34A 0.86(4) . ?
C35 C40 1.542(5) . ?
C36 C37 1.513(6) . ?
C36 C39 1.515(7) . ?
C36 C38 1.549(8) . ?
C37 H37A 1.07(6) . ?
C37 H37B 0.91(7) . ?
C37 H37C 1.00(9) . ?
C38 H38A 1.14(7) . ?
C38 H38B 0.96(7) . ?
C38 H38C 1.06(7) . ?
C39 H39A 1.08(8) . ?
C39 H39B 0.94(6) . ?
C39 H39C 1.04(7) . ?
C40 C41 1.524(7) . ?
C40 C42 1.529(6) . ?
C40 C43 1.535(6) . ?
C41 H41A 0.84(6) . ?
C41 H41B 0.93(6) . ?
C41 H41C 1.01(6) . ?
C42 H42A 0.85(5) . ?
C42 H42B 1.06(4) . ?
C42 H42C 0.94(5) . ?
C43 H43A 0.90(7) . ?
C43 H43B 0.96(6) . ?
C43 H43C 1.00(5) . ?
O1L C1L 1.421(10) . ?
O1L C4L 1.404(8) . ?
C1L C2L 1.421(11) . ?
C1L H1LA 0.9700 . ?
C1L H1LB 0.9700 . ?
C2L C3L 1.419(10) . ?
C2L H2LA 0.9700 . ?
C2L H2LB 0.9700 . ?
C3L C4L 1.427(9) . ?
C3L H3LA 0.9700 . ?
C3L H3LB 0.9700 . ?
C4L H4LA 0.9700 . ?
C4L H4LB 0.9700 . ?
