#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:42:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178530 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/35/4063507.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_4063507
loop_
_publ_author_name
'Dunina, Valery V.'
'Zykov, Pavel A.'
'Livantsov, Michail V.'
'Glukhov, Ivan V.'
'Kochetkov, Konstantin A.'
'Gloriozov, Igor P.'
'Grishin, Yuri K.'
_publ_section_title
;
 First Optically Active Phosphapalladacycle Bearing a Phosphorus Atom in
 an Axially Chiral Environment
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              425
_journal_page_last               432
_journal_paper_doi               10.1021/om800654r
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C52 H47 Cl O3 P2 Pd, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C56 H55 Cl5 O3 P2 Pd'
_chemical_formula_weight         1121.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                111.534(2)
_cell_angle_beta                 106.222(2)
_cell_angle_gamma                98.2940(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9201(7)
_cell_length_b                   14.3239(8)
_cell_length_c                   16.3593(14)
_cell_measurement_reflns_used    3047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2598.8(3)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32453
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         14061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                9366
_reflns_number_total             14061
_reflns_threshold_expression     I>2u(I)
_cod_data_source_file            om800654r_si_001.cif
_cod_data_source_block           Pd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4063507
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 0.95236(2) 1.026202(19) 0.720853(18) 0.01049(6) Uani 1 1 d . . .
Cl1 Cl 1.00889(6) 1.18044(6) 0.70200(5) 0.01226(16) Uani 1 1 d . . .
P1 P 0.93634(7) 0.88138(6) 0.73427(6) 0.01193(18) Uani 1 1 d . . .
P2 P 0.76945(7) 1.01437(6) 0.63021(6) 0.01154(18) Uani 1 1 d . . .
O1 O 1.02214(17) 0.89671(16) 0.83218(15) 0.0140(5) Uani 1 1 d . . .
O2 O 0.97447(17) 0.79465(16) 0.66267(15) 0.0132(5) Uani 1 1 d . . .
O3 O 0.82042(17) 0.81873(16) 0.72826(15) 0.0127(5) Uani 1 1 d . . .
C1 C 1.1051(3) 1.0493(2) 0.8209(2) 0.0139(7) Uani 1 1 d . . .
C2 C 1.1143(3) 0.9860(2) 0.8680(2) 0.0119(7) Uani 1 1 d . . .
C3 C 1.2066(3) 1.0038(2) 0.9466(2) 0.0123(7) Uani 1 1 d . . .
C4 C 1.2954(3) 1.0895(2) 0.9729(2) 0.0157(7) Uani 1 1 d . . .
H4A H 1.3586 1.1057 1.0254 0.019 Uiso 1 1 calc R . .
C5 C 1.2948(3) 1.1523(2) 0.9252(2) 0.0133(7) Uani 1 1 d . . .
C6 C 1.1984(2) 1.1327(2) 0.8506(2) 0.0125(7) Uani 1 1 d . . .
H6A H 1.1958 1.1758 0.8197 0.015 Uiso 1 1 calc R . .
C7 C 1.2088(3) 0.9361(2) 1.0017(2) 0.0137(7) Uani 1 1 d . . .
C8 C 1.1114(3) 0.9374(3) 1.0380(2) 0.0236(8) Uani 1 1 d . . .
H8A H 1.1165 0.8988 1.0755 0.035 Uiso 1 1 calc R . .
H8B H 1.0414 0.9059 0.9855 0.035 Uiso 1 1 calc R . .
H8C H 1.1152 1.0082 1.0758 0.035 Uiso 1 1 calc R . .
C9 C 1.2010(3) 0.8231(2) 0.9388(2) 0.0202(8) Uani 1 1 d . . .
H9A H 1.2072 0.7833 0.9752 0.030 Uiso 1 1 calc R . .
H9B H 1.2607 0.8227 0.9146 0.030 Uiso 1 1 calc R . .
H9C H 1.1302 0.7927 0.8873 0.030 Uiso 1 1 calc R . .
C10 C 1.3178(3) 0.9782(3) 1.0877(2) 0.0206(8) Uani 1 1 d . . .
H10A H 1.3167 0.9353 1.1209 0.031 Uiso 1 1 calc R . .
H10B H 1.3242 1.0486 1.1287 0.031 Uiso 1 1 calc R . .
H10C H 1.3806 0.9771 1.0673 0.031 Uiso 1 1 calc R . .
C11 C 1.4002(3) 1.2410(3) 0.9572(2) 0.0162(7) Uani 1 1 d . . .
C12 C 1.4243(3) 1.3213(3) 1.0578(2) 0.0287(9) Uani 1 1 d . . .
H12A H 1.4333 1.2874 1.0992 0.043 Uiso 1 1 calc R . .
H12B H 1.3629 1.3517 1.0591 0.043 Uiso 1 1 calc R . .
H12C H 1.4919 1.3751 1.0782 0.043 Uiso 1 1 calc R . .
C13 C 1.4996(3) 1.1947(3) 0.9545(2) 0.0218(8) Uani 1 1 d . . .
H13A H 1.4834 1.1428 0.8918 0.033 Uiso 1 1 calc R . .
H13B H 1.5121 1.1630 0.9976 0.033 Uiso 1 1 calc R . .
H13C H 1.5655 1.2491 0.9722 0.033 Uiso 1 1 calc R . .
C14 C 1.3873(3) 1.2983(3) 0.8938(2) 0.0223(8) Uani 1 1 d . . .
H14A H 1.3706 1.2494 0.8300 0.033 Uiso 1 1 calc R . .
H14B H 1.4559 1.3510 0.9147 0.033 Uiso 1 1 calc R . .
H14C H 1.3274 1.3304 0.8971 0.033 Uiso 1 1 calc R . .
C15 C 0.8072(3) 0.6581(2) 0.5584(2) 0.0141(7) Uani 1 1 d . . .
C16 C 0.8942(3) 0.7355(2) 0.5714(2) 0.0137(7) Uani 1 1 d . . .
C17 C 0.9075(3) 0.7588(2) 0.4979(2) 0.0181(7) Uani 1 1 d . . .
H17A H 0.9701 0.8093 0.5088 0.022 Uiso 1 1 calc R . .
C18 C 0.8265(3) 0.7055(3) 0.4102(2) 0.0195(8) Uani 1 1 d . . .
H18A H 0.8348 0.7193 0.3608 0.023 Uiso 1 1 calc R . .
C19 C 0.7295(3) 0.6291(3) 0.3930(2) 0.0176(7) Uani 1 1 d . . .
C20 C 0.6409(3) 0.5807(3) 0.3046(2) 0.0227(8) Uani 1 1 d . . .
H20A H 0.6471 0.5961 0.2553 0.027 Uiso 1 1 calc R . .
C21 C 0.5464(3) 0.5120(3) 0.2909(2) 0.0247(8) Uani 1 1 d . . .
H21A H 0.4879 0.4819 0.2328 0.030 Uiso 1 1 calc R . .
C22 C 0.5364(3) 0.4859(3) 0.3636(2) 0.0210(8) Uani 1 1 d . . .
H22A H 0.4717 0.4381 0.3532 0.025 Uiso 1 1 calc R . .
C23 C 0.6214(3) 0.5304(2) 0.4498(2) 0.0170(7) Uani 1 1 d . . .
H23A H 0.6143 0.5119 0.4972 0.020 Uiso 1 1 calc R . .
C24 C 0.7203(3) 0.6046(2) 0.4677(2) 0.0157(7) Uani 1 1 d . . .
C25 C 0.8032(2) 0.6374(2) 0.6407(2) 0.0129(7) Uani 1 1 d . . .
C26 C 0.8057(2) 0.7158(2) 0.7209(2) 0.0133(7) Uani 1 1 d . . .
C27 C 0.7930(3) 0.7007(3) 0.7979(2) 0.0172(7) Uani 1 1 d . . .
H27A H 0.7920 0.7558 0.8500 0.021 Uiso 1 1 calc R . .
C28 C 0.7822(3) 0.6032(3) 0.7945(2) 0.0193(8) Uani 1 1 d . . .
H28A H 0.7704 0.5913 0.8438 0.023 Uiso 1 1 calc R . .
C29 C 0.7885(3) 0.5200(3) 0.7179(2) 0.0180(7) Uani 1 1 d . . .
C30 C 0.7900(3) 0.4218(3) 0.7186(3) 0.0220(8) Uani 1 1 d . . .
H30A H 0.7785 0.4090 0.7676 0.026 Uiso 1 1 calc R . .
C31 C 0.8079(3) 0.3456(3) 0.6488(3) 0.0254(9) Uani 1 1 d . . .
H31A H 0.8094 0.2817 0.6508 0.030 Uiso 1 1 calc R . .
C32 C 0.8241(3) 0.3634(3) 0.5736(2) 0.0216(8) Uani 1 1 d . . .
H32A H 0.8383 0.3119 0.5270 0.026 Uiso 1 1 calc R . .
C33 C 0.8189(3) 0.4562(2) 0.5688(2) 0.0186(8) Uani 1 1 d . . .
H33A H 0.8275 0.4662 0.5178 0.022 Uiso 1 1 calc R . .
C34 C 0.8006(3) 0.5371(2) 0.6404(2) 0.0142(7) Uani 1 1 d . . .
C35 C 0.6549(3) 0.8962(2) 0.5828(2) 0.0133(7) Uani 1 1 d . . .
C36 C 0.6033(3) 0.8327(2) 0.4863(2) 0.0164(7) Uani 1 1 d . . .
H36A H 0.6276 0.8498 0.4439 0.020 Uiso 1 1 calc R . .
C37 C 0.5158(3) 0.7443(3) 0.4535(2) 0.0208(8) Uani 1 1 d . . .
H37A H 0.4800 0.7035 0.3891 0.025 Uiso 1 1 calc R . .
C38 C 0.4816(3) 0.7163(3) 0.5162(3) 0.0212(8) Uani 1 1 d . . .
H38A H 0.4241 0.6559 0.4939 0.025 Uiso 1 1 calc R . .
C39 C 0.5328(3) 0.7781(3) 0.6118(3) 0.0220(8) Uani 1 1 d . . .
H39A H 0.5096 0.7591 0.6539 0.026 Uiso 1 1 calc R . .
C40 C 0.6183(3) 0.8679(2) 0.6455(2) 0.0159(7) Uani 1 1 d . . .
H40A H 0.6516 0.9098 0.7099 0.019 Uiso 1 1 calc R . .
C41 C 0.7623(3) 1.0343(2) 0.5253(2) 0.0125(7) Uani 1 1 d . . .
C42 C 0.8316(3) 0.9938(2) 0.4783(2) 0.0179(7) Uani 1 1 d . . .
H42A H 0.8858 0.9672 0.5057 0.022 Uiso 1 1 calc R . .
C43 C 0.8207(3) 0.9927(3) 0.3913(2) 0.0185(7) Uani 1 1 d . . .
H43A H 0.8660 0.9637 0.3596 0.022 Uiso 1 1 calc R . .
C44 C 0.7425(3) 1.0347(3) 0.3518(2) 0.0204(8) Uani 1 1 d . . .
H44A H 0.7351 1.0341 0.2934 0.024 Uiso 1 1 calc R . .
C45 C 0.6750(3) 1.0778(3) 0.3987(2) 0.0196(8) Uani 1 1 d . . .
H45A H 0.6233 1.1073 0.3723 0.023 Uiso 1 1 calc R . .
C46 C 0.6841(3) 1.0772(2) 0.4849(2) 0.0144(7) Uani 1 1 d . . .
H46A H 0.6379 1.1055 0.5158 0.017 Uiso 1 1 calc R . .
C47 C 0.7198(3) 1.1135(2) 0.7043(2) 0.0119(7) Uani 1 1 d . . .
C48 C 0.7966(3) 1.1936(2) 0.7895(2) 0.0147(7) Uani 1 1 d . . .
H48A H 0.8724 1.1967 0.8072 0.018 Uiso 1 1 calc R . .
C49 C 0.7598(3) 1.2682(3) 0.8474(2) 0.0190(8) Uani 1 1 d . . .
H49A H 0.8110 1.3207 0.9040 0.023 Uiso 1 1 calc R . .
C50 C 0.6480(3) 1.2653(3) 0.8218(2) 0.0207(8) Uani 1 1 d . . .
H50A H 0.6242 1.3167 0.8602 0.025 Uiso 1 1 calc R . .
C51 C 0.5708(3) 1.1854(3) 0.7386(2) 0.0214(8) Uani 1 1 d . . .
H51A H 0.4951 1.1825 0.7221 0.026 Uiso 1 1 calc R . .
C52 C 0.6060(3) 1.1100(3) 0.6801(2) 0.0182(7) Uani 1 1 d . . .
H52A H 0.5538 1.0567 0.6244 0.022 Uiso 1 1 calc R . .
Cl2 Cl 0.09780(9) 0.40402(9) 0.97353(7) 0.0440(3) Uani 1 1 d . . .
Cl3 Cl 0.25928(9) 0.55157(8) 0.91167(8) 0.0419(3) Uani 1 1 d . . .
C53 C 0.0514(3) 0.4380(3) 0.8779(3) 0.0300(9) Uani 1 1 d . . .
H53A H -0.0168 0.3855 0.8306 0.036 Uiso 1 1 calc R . .
H53B H 0.0337 0.5042 0.9004 0.036 Uiso 1 1 calc R . .
C54 C 0.1365(3) 0.4465(3) 0.8336(3) 0.0287(9) Uani 1 1 d . . .
H54A H 0.1037 0.4568 0.7777 0.034 Uiso 1 1 calc R . .
H54B H 0.1574 0.3816 0.8143 0.034 Uiso 1 1 calc R . .
Cl4 Cl 0.60212(8) 0.16633(9) 0.20510(7) 0.0391(3) Uani 1 1 d . . .
Cl5 Cl 0.89963(9) 0.42512(9) 0.34917(8) 0.0449(3) Uani 1 1 d . . .
C55 C 0.6952(12) 0.3053(12) 0.2561(11) 0.035(4) Uani 0.30 1 d P A 1
H55A H 0.7000 0.3263 0.2069 0.042 Uiso 0.30 1 calc PR A 1
H55B H 0.6691 0.3550 0.2986 0.042 Uiso 0.30 1 calc PR A 1
C56 C 0.8038(12) 0.2941(11) 0.3070(10) 0.031(3) Uani 0.30 1 d P A 1
H56A H 0.8264 0.2400 0.2652 0.037 Uiso 0.30 1 calc PR A 1
H56B H 0.8003 0.2784 0.3592 0.037 Uiso 0.30 1 calc PR A 1
C55' C 0.7437(5) 0.2433(5) 0.2794(4) 0.0291(15) Uani 0.70 1 d P A 2
H55C H 0.7585 0.2498 0.3430 0.035 Uiso 0.70 1 calc PR A 2
H55D H 0.7963 0.2104 0.2556 0.035 Uiso 0.70 1 calc PR A 2
C56' C 0.7566(5) 0.3498(5) 0.2791(5) 0.0314(16) Uani 0.70 1 d P A 2
H56C H 0.7062 0.3839 0.3053 0.038 Uiso 0.70 1 calc PR A 2
H56D H 0.7386 0.3430 0.2151 0.038 Uiso 0.70 1 calc PR A 2
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
C1 Pd1 P1 76.28(9) . . ?
C1 Pd1 P2 169.84(9) . . ?
P1 Pd1 P2 104.31(3) . . ?
C1 Pd1 Cl1 95.22(9) . . ?
P1 Pd1 Cl1 167.02(3) . . ?
P2 Pd1 Cl1 85.81(3) . . ?
O3 P1 O1 103.47(12) . . ?
O3 P1 O2 104.03(11) . . ?
O1 P1 O2 100.20(12) . . ?
O3 P1 Pd1 120.97(9) . . ?
O1 P1 Pd1 111.13(9) . . ?
O2 P1 Pd1 114.56(9) . . ?
C41 P2 C35 102.03(14) . . ?
C41 P2 C47 108.96(14) . . ?
C35 P2 C47 102.63(14) . . ?
C41 P2 Pd1 113.15(10) . . ?
C35 P2 Pd1 121.19(10) . . ?
C47 P2 Pd1 107.98(10) . . ?
C2 O1 P1 110.33(18) . . ?
C16 O2 P1 115.84(19) . . ?
C26 O3 P1 120.15(19) . . ?
C2 C1 C6 117.0(3) . . ?
C2 C1 Pd1 119.6(2) . . ?
C6 C1 Pd1 123.1(2) . . ?
C1 C2 C3 124.9(3) . . ?
C1 C2 O1 116.4(3) . . ?
C3 C2 O1 118.7(3) . . ?
C4 C3 C2 114.4(3) . . ?
C4 C3 C7 122.6(3) . . ?
C2 C3 C7 122.9(3) . . ?
C3 C4 C5 123.7(3) . . ?
C3 C4 H4A 118.2 . . ?
C5 C4 H4A 118.2 . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C11 122.4(3) . . ?
C4 C5 C11 119.1(3) . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6A 119.4 . . ?
C1 C6 H6A 119.4 . . ?
C10 C7 C9 107.8(3) . . ?
C10 C7 C8 107.3(3) . . ?
C9 C7 C8 109.6(3) . . ?
C10 C7 C3 111.1(3) . . ?
C9 C7 C3 110.6(3) . . ?
C8 C7 C3 110.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 C13 108.8(3) . . ?
C5 C11 C14 112.2(3) . . ?
C13 C11 C14 108.6(3) . . ?
C5 C11 C12 109.9(3) . . ?
C13 C11 C12 109.6(3) . . ?
C14 C11 C12 107.7(3) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C24 118.3(3) . . ?
C16 C15 C25 119.0(3) . . ?
C24 C15 C25 122.6(3) . . ?
C15 C16 O2 118.4(3) . . ?
C15 C16 C17 123.3(3) . . ?
O2 C16 C17 118.3(3) . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17A 120.8 . . ?
C16 C17 H17A 120.8 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C20 C19 C24 119.6(3) . . ?
C20 C19 C18 121.4(3) . . ?
C24 C19 C18 119.0(3) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C19 C24 C23 118.1(3) . . ?
C19 C24 C15 119.4(3) . . ?
C23 C24 C15 122.5(3) . . ?
C26 C25 C34 117.6(3) . . ?
C26 C25 C15 120.4(3) . . ?
C34 C25 C15 122.0(3) . . ?
C25 C26 C27 123.7(3) . . ?
C25 C26 O3 119.6(3) . . ?
C27 C26 O3 116.7(3) . . ?
C28 C27 C26 118.4(3) . . ?
C28 C27 H27A 120.8 . . ?
C26 C27 H27A 120.8 . . ?
C27 C28 C29 121.4(3) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C30 C29 C34 119.0(3) . . ?
C30 C29 C28 121.7(3) . . ?
C34 C29 C28 119.2(3) . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 121.0(3) . . ?
C32 C33 H33A 119.5 . . ?
C34 C33 H33A 119.5 . . ?
C29 C34 C33 118.4(3) . . ?
C29 C34 C25 119.3(3) . . ?
C33 C34 C25 122.1(3) . . ?
C36 C35 C40 119.0(3) . . ?
C36 C35 P2 122.2(2) . . ?
C40 C35 P2 118.8(2) . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C35 120.2(3) . . ?
C39 C40 H40A 119.9 . . ?
C35 C40 H40A 119.9 . . ?
C42 C41 C46 118.8(3) . . ?
C42 C41 P2 117.0(2) . . ?
C46 C41 P2 123.8(2) . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C42 C43 C44 119.7(3) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46A 119.9 . . ?
C41 C46 H46A 119.9 . . ?
C48 C47 C52 118.7(3) . . ?
C48 C47 P2 119.5(2) . . ?
C52 C47 P2 121.7(2) . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48A 119.9 . . ?
C47 C48 H48A 119.9 . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49A 119.7 . . ?
C48 C49 H49A 119.7 . . ?
C49 C50 C51 119.9(3) . . ?
C49 C50 H50A 120.1 . . ?
C51 C50 H50A 120.1 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51A 119.8 . . ?
C50 C51 H51A 119.8 . . ?
C51 C52 C47 120.3(3) . . ?
C51 C52 H52A 119.8 . . ?
C47 C52 H52A 119.8 . . ?
C54 C53 Cl2 112.8(3) . . ?
C54 C53 H53A 109.0 . . ?
Cl2 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
Cl2 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 Cl3 112.3(3) . . ?
C53 C54 H54A 109.1 . . ?
Cl3 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
Cl3 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 Cl4 100.6(11) . . ?
C56 C55 H55A 111.6 . . ?
Cl4 C55 H55A 111.6 . . ?
C56 C55 H55B 111.6 . . ?
Cl4 C55 H55B 111.6 . . ?
H55A C55 H55B 109.4 . . ?
C55 C56 Cl5 101.9(11) . . ?
C55 C56 H56A 111.4 . . ?
Cl5 C56 H56A 111.4 . . ?
C55 C56 H56B 111.4 . . ?
Cl5 C56 H56B 111.4 . . ?
H56A C56 H56B 109.3 . . ?
C56' C55' Cl4 107.5(4) . . ?
C56' C55' H55C 110.2 . . ?
Cl4 C55' H55C 110.2 . . ?
C56' C55' H55D 110.2 . . ?
Cl4 C55' H55D 110.2 . . ?
H55C C55' H55D 108.5 . . ?
C55' C56' Cl5 107.6(5) . . ?
C55' C56' H56C 110.2 . . ?
Cl5 C56' H56C 110.2 . . ?
C55' C56' H56D 110.2 . . ?
Cl5 C56' H56D 110.2 . . ?
H56C C56' H56D 108.5 . . ?
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 2.072(3) . ?
Pd1 P1 2.1517(9) . ?
Pd1 P2 2.3567(9) . ?
Pd1 Cl1 2.3813(8) . ?
P1 O3 1.588(2) . ?
P1 O1 1.588(2) . ?
P1 O2 1.609(2) . ?
P2 C41 1.820(3) . ?
P2 C35 1.825(3) . ?
P2 C47 1.825(3) . ?
O1 C2 1.421(3) . ?
O2 C16 1.406(4) . ?
O3 C26 1.414(3) . ?
C1 C2 1.387(4) . ?
C1 C6 1.395(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.392(4) . ?
C3 C7 1.544(4) . ?
C4 C5 1.391(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.384(4) . ?
C5 C11 1.535(4) . ?
C6 H6A 0.9300 . ?
C7 C10 1.533(4) . ?
C7 C9 1.537(4) . ?
C7 C8 1.535(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.532(4) . ?
C11 C14 1.531(4) . ?
C11 C12 1.534(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.368(4) . ?
C15 C24 1.428(4) . ?
C15 C25 1.494(4) . ?
C16 C17 1.408(4) . ?
C17 C18 1.365(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.424(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.411(5) . ?
C19 C24 1.420(4) . ?
C20 C21 1.359(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.403(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.368(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.420(4) . ?
C23 H23A 0.9300 . ?
C25 C26 1.367(4) . ?
C25 C34 1.430(4) . ?
C26 C27 1.403(4) . ?
C27 C28 1.361(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.410(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.414(4) . ?
C29 C34 1.421(4) . ?
C30 C31 1.362(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.407(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.369(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.417(4) . ?
C33 H33A 0.9300 . ?
C35 C36 1.395(4) . ?
C35 C40 1.400(4) . ?
C36 C37 1.385(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.381(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.381(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.382(4) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.391(4) . ?
C41 C46 1.393(4) . ?
C42 C43 1.385(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.377(4) . ?
C43 H43A 0.9300 . ?
C44 C45 1.383(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.385(4) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.403(4) . ?
C47 C52 1.400(4) . ?
C48 C49 1.386(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.376(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.388(5) . ?
C50 H50A 0.9300 . ?
C51 C52 1.384(4) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
Cl2 C53 1.778(4) . ?
Cl3 C54 1.783(4) . ?
C53 C54 1.490(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
Cl4 C55' 1.798(6) . ?
Cl4 C55 1.907(16) . ?
Cl5 C56' 1.797(6) . ?
Cl5 C56 1.853(15) . ?
C55 C56 1.482(19) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C55' C56' 1.512(9) . ?
C55' H55C 0.9700 . ?
C55' H55D 0.9700 . ?
C56' H56C 0.9700 . ?
C56' H56D 0.9700 . ?
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
C1 Pd1 P1 O3 143.33(13) . . . . ?
P2 Pd1 P1 O3 -26.21(10) . . . . ?
Cl1 Pd1 P1 O3 -166.62(14) . . . . ?
C1 Pd1 P1 O1 21.79(13) . . . . ?
P2 Pd1 P1 O1 -147.75(9) . . . . ?
Cl1 Pd1 P1 O1 71.84(18) . . . . ?
C1 Pd1 P1 O2 -90.86(13) . . . . ?
P2 Pd1 P1 O2 99.60(9) . . . . ?
Cl1 Pd1 P1 O2 -40.82(19) . . . . ?
C1 Pd1 P2 C41 142.7(5) . . . . ?
P1 Pd1 P2 C41 -125.22(11) . . . . ?
Cl1 Pd1 P2 C41 46.53(11) . . . . ?
C1 Pd1 P2 C35 -95.7(5) . . . . ?
P1 Pd1 P2 C35 -3.62(13) . . . . ?
Cl1 Pd1 P2 C35 168.13(13) . . . . ?
C1 Pd1 P2 C47 22.1(5) . . . . ?
P1 Pd1 P2 C47 114.10(11) . . . . ?
Cl1 Pd1 P2 C47 -74.15(11) . . . . ?
O3 P1 O1 C2 -154.62(18) . . . . ?
O2 P1 O1 C2 98.14(19) . . . . ?
Pd1 P1 O1 C2 -23.3(2) . . . . ?
O3 P1 O2 C16 51.9(2) . . . . ?
O1 P1 O2 C16 158.7(2) . . . . ?
Pd1 P1 O2 C16 -82.3(2) . . . . ?
O1 P1 O3 C26 -65.8(2) . . . . ?
O2 P1 O3 C26 38.6(2) . . . . ?
Pd1 P1 O3 C26 169.08(18) . . . . ?
P1 Pd1 C1 C2 -19.1(2) . . . . ?
P2 Pd1 C1 C2 75.5(6) . . . . ?
Cl1 Pd1 C1 C2 170.9(2) . . . . ?
P1 Pd1 C1 C6 167.3(3) . . . . ?
P2 Pd1 C1 C6 -98.2(6) . . . . ?
Cl1 Pd1 C1 C6 -2.8(3) . . . . ?
C6 C1 C2 C3 4.7(5) . . . . ?
Pd1 C1 C2 C3 -169.3(2) . . . . ?
C6 C1 C2 O1 -175.1(3) . . . . ?
Pd1 C1 C2 O1 10.8(4) . . . . ?
P1 O1 C2 C1 9.0(3) . . . . ?
P1 O1 C2 C3 -170.9(2) . . . . ?
C1 C2 C3 C4 -3.5(5) . . . . ?
O1 C2 C3 C4 176.3(3) . . . . ?
C1 C2 C3 C7 174.8(3) . . . . ?
O1 C2 C3 C7 -5.4(4) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C7 C3 C4 C5 -179.2(3) . . . . ?
C3 C4 C5 C6 3.9(5) . . . . ?
C3 C4 C5 C11 -176.4(3) . . . . ?
C4 C5 C6 C1 -2.6(5) . . . . ?
C11 C5 C6 C1 177.7(3) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
Pd1 C1 C6 C5 172.4(2) . . . . ?
C4 C3 C7 C10 1.6(4) . . . . ?
C2 C3 C7 C10 -176.5(3) . . . . ?
C4 C3 C7 C9 -118.1(3) . . . . ?
C2 C3 C7 C9 63.8(4) . . . . ?
C4 C3 C7 C8 120.5(3) . . . . ?
C2 C3 C7 C8 -57.7(4) . . . . ?
C6 C5 C11 C13 -123.6(3) . . . . ?
C4 C5 C11 C13 56.7(4) . . . . ?
C6 C5 C11 C14 -3.4(4) . . . . ?
C4 C5 C11 C14 176.9(3) . . . . ?
C6 C5 C11 C12 116.4(3) . . . . ?
C4 C5 C11 C12 -63.2(4) . . . . ?
C24 C15 C16 O2 174.3(3) . . . . ?
C25 C15 C16 O2 -2.1(4) . . . . ?
C24 C15 C16 C17 -5.8(5) . . . . ?
C25 C15 C16 C17 177.8(3) . . . . ?
P1 O2 C16 C15 -76.1(3) . . . . ?
P1 O2 C16 C17 104.0(3) . . . . ?
C15 C16 C17 C18 3.7(5) . . . . ?
O2 C16 C17 C18 -176.4(3) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C17 C18 C19 C20 174.2(3) . . . . ?
C17 C18 C19 C24 -3.2(5) . . . . ?
C24 C19 C20 C21 0.7(5) . . . . ?
C18 C19 C20 C21 -176.6(3) . . . . ?
C19 C20 C21 C22 -1.5(5) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C20 C19 C24 C23 0.8(5) . . . . ?
C18 C19 C24 C23 178.2(3) . . . . ?
C20 C19 C24 C15 -176.4(3) . . . . ?
C18 C19 C24 C15 1.0(5) . . . . ?
C22 C23 C24 C19 -1.6(5) . . . . ?
C22 C23 C24 C15 175.5(3) . . . . ?
C16 C15 C24 C19 3.3(5) . . . . ?
C25 C15 C24 C19 179.6(3) . . . . ?
C16 C15 C24 C23 -173.7(3) . . . . ?
C25 C15 C24 C23 2.5(5) . . . . ?
C16 C15 C25 C26 55.7(4) . . . . ?
C24 C15 C25 C26 -120.6(3) . . . . ?
C16 C15 C25 C34 -122.2(3) . . . . ?
C24 C15 C25 C34 61.6(4) . . . . ?
C34 C25 C26 C27 -7.5(5) . . . . ?
C15 C25 C26 C27 174.6(3) . . . . ?
C34 C25 C26 O3 173.3(3) . . . . ?
C15 C25 C26 O3 -4.7(4) . . . . ?
P1 O3 C26 C25 -67.6(3) . . . . ?
P1 O3 C26 C27 113.1(3) . . . . ?
C25 C26 C27 C28 2.8(5) . . . . ?
O3 C26 C27 C28 -178.0(3) . . . . ?
C26 C27 C28 C29 2.9(5) . . . . ?
C27 C28 C29 C30 172.8(3) . . . . ?
C27 C28 C29 C34 -3.3(5) . . . . ?
C34 C29 C30 C31 3.1(5) . . . . ?
C28 C29 C30 C31 -173.1(3) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C30 C31 C32 C33 -1.8(5) . . . . ?
C31 C32 C33 C34 1.9(5) . . . . ?
C30 C29 C34 C33 -2.9(5) . . . . ?
C28 C29 C34 C33 173.3(3) . . . . ?
C30 C29 C34 C25 -177.8(3) . . . . ?
C28 C29 C34 C25 -1.6(5) . . . . ?
C32 C33 C34 C29 0.5(5) . . . . ?
C32 C33 C34 C25 175.2(3) . . . . ?
C26 C25 C34 C29 6.7(4) . . . . ?
C15 C25 C34 C29 -175.4(3) . . . . ?
C26 C25 C34 C33 -168.0(3) . . . . ?
C15 C25 C34 C33 9.9(5) . . . . ?
C41 P2 C35 C36 13.9(3) . . . . ?
C47 P2 C35 C36 126.8(3) . . . . ?
Pd1 P2 C35 C36 -112.9(2) . . . . ?
C41 P2 C35 C40 -166.6(3) . . . . ?
C47 P2 C35 C40 -53.8(3) . . . . ?
Pd1 P2 C35 C40 66.6(3) . . . . ?
C40 C35 C36 C37 1.2(5) . . . . ?
P2 C35 C36 C37 -179.4(2) . . . . ?
C35 C36 C37 C38 -2.2(5) . . . . ?
C36 C37 C38 C39 1.6(5) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C39 C40 C35 -1.0(5) . . . . ?
C36 C35 C40 C39 0.4(5) . . . . ?
P2 C35 C40 C39 -179.1(2) . . . . ?
C35 P2 C41 C42 -94.6(3) . . . . ?
C47 P2 C41 C42 157.4(2) . . . . ?
Pd1 P2 C41 C42 37.2(3) . . . . ?
C35 P2 C41 C46 78.3(3) . . . . ?
C47 P2 C41 C46 -29.8(3) . . . . ?
Pd1 P2 C41 C46 -149.9(2) . . . . ?
C46 C41 C42 C43 -2.2(5) . . . . ?
P2 C41 C42 C43 171.1(3) . . . . ?
C41 C42 C43 C44 1.8(5) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C43 C44 C45 C46 -1.2(5) . . . . ?
C44 C45 C46 C41 0.8(5) . . . . ?
C42 C41 C46 C45 0.9(5) . . . . ?
P2 C41 C46 C45 -171.9(2) . . . . ?
C41 P2 C47 C48 -109.0(3) . . . . ?
C35 P2 C47 C48 143.4(2) . . . . ?
Pd1 P2 C47 C48 14.3(3) . . . . ?
C41 P2 C47 C52 73.2(3) . . . . ?
C35 P2 C47 C52 -34.4(3) . . . . ?
Pd1 P2 C47 C52 -163.5(2) . . . . ?
C52 C47 C48 C49 -0.8(5) . . . . ?
P2 C47 C48 C49 -178.7(2) . . . . ?
C47 C48 C49 C50 -0.6(5) . . . . ?
C48 C49 C50 C51 1.7(5) . . . . ?
C49 C50 C51 C52 -1.5(5) . . . . ?
C50 C51 C52 C47 0.1(5) . . . . ?
C48 C47 C52 C51 1.1(5) . . . . ?
P2 C47 C52 C51 178.9(2) . . . . ?
Cl2 C53 C54 Cl3 -65.6(3) . . . . ?
C55' Cl4 C55 C56 2.5(7) . . . . ?
Cl4 C55 C56 Cl5 175.3(7) . . . . ?
C56' Cl5 C56 C55 -3.6(9) . . . . ?
C55 Cl4 C55' C56' -5.6(9) . . . . ?
Cl4 C55' C56' Cl5 -177.6(3) . . . . ?
C56 Cl5 C56' C55' 0.3(8) . . . . ?
