#------------------------------------------------------------------------------
#$Date: 2018-08-21 15:35:10 +0300 (Tue, 21 Aug 2018) $
#$Revision: 210020 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302378.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_4302378
loop_
_publ_author_name
'Zhang, Yi'
'Pullarkat, Sumod A.'
'Li, Yongxin'
'Leung, Pak-Hing'
_publ_section_title
;
 Asymmetric Synthesis of Diphosphine Ligands Containing Phosphorus and
 Carbon Stereogenic Centers by Means of a Chiral Palladium Complex
 Promoted Hydrophosphination Reaction
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5535
_journal_page_last               5539
_journal_paper_doi               10.1021/ic900461t
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H42 N P2 Pd, Cl O4'
_chemical_formula_sum            'C38 H42 Cl N O4 P2 Pd'
_chemical_formula_weight         780.52
_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                 109.602(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.480(2)
_cell_length_b                   9.6937(11)
_cell_length_c                   20.358(2)
_cell_measurement_reflns_used    6236
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.22
_cell_volume                     3621.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  '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  0.1341
_diffrn_reflns_av_sigmaI/netI    0.1340
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.8036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.775
_refine_diff_density_min         -2.585
_refine_diff_density_rms         0.252
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         11928
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0982P)²+7.4641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.2095
_reflns_number_gt                9291
_reflns_number_total             11928
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338549
_cod_data_source_file            ic900461t_si_001_2.cif
_cod_data_source_block           leung392
_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      'P 21'
_cod_database_code               4302378
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 0.22784(4) 0.96958(8) 0.25248(4) 0.0253(2) Uani 1 1 d . . .
Pd2 Pd 0.69978(4) 0.07910(9) 0.24931(4) 0.0281(2) Uani 1 1 d . . .
C1 C 0.2846(5) 0.9456(12) 0.4177(5) 0.029(3) Uani 1 1 d . . .
H1 H 0.2466 0.8814 0.4138 0.034 Uiso 1 1 calc R . .
C2 C 0.3297(5) 0.9843(14) 0.4820(5) 0.033(3) Uani 1 1 d . . .
H2 H 0.3232 0.9455 0.5223 0.040 Uiso 1 1 calc R . .
C3 C 0.3860(6) 1.0810(14) 0.4898(5) 0.035(2) Uani 1 1 d . . .
C4 C 0.4347(6) 1.1230(14) 0.5564(5) 0.038(3) Uani 1 1 d . . .
H4 H 0.4289 1.0845 0.5972 0.046 Uiso 1 1 calc R . .
C5 C 0.4878(6) 1.2137(15) 0.5635(6) 0.045(3) Uani 1 1 d . . .
H5 H 0.5198 1.2383 0.6085 0.055 Uiso 1 1 calc R . .
C6 C 0.4960(6) 1.2727(14) 0.5038(6) 0.039(3) Uani 1 1 d . . .
H6 H 0.5327 1.3403 0.5090 0.046 Uiso 1 1 calc R . .
C7 C 0.4526(5) 1.2357(13) 0.4381(6) 0.036(3) Uani 1 1 d . . .
H7 H 0.4609 1.2739 0.3985 0.043 Uiso 1 1 calc R . .
C8 C 0.3952(5) 1.1404(12) 0.4296(5) 0.029(2) Uani 1 1 d . . .
C9 C 0.3466(5) 1.0974(13) 0.3626(5) 0.030(2) Uani 1 1 d . . .
C10 C 0.2936(5) 0.9998(13) 0.3566(4) 0.031(3) Uani 1 1 d . . .
C11 C 0.3564(6) 1.1538(13) 0.2969(5) 0.034(3) Uani 1 1 d . . .
H11 H 0.3764 1.2497 0.3053 0.041 Uiso 1 1 calc R . .
C12 C 0.4094(5) 1.0590(16) 0.2755(5) 0.043(3) Uani 1 1 d . . .
H12A H 0.3853 0.9711 0.2581 0.064 Uiso 1 1 calc R . .
H12B H 0.4530 1.0420 0.3161 0.064 Uiso 1 1 calc R . .
H12C H 0.4235 1.1039 0.2388 0.064 Uiso 1 1 calc R . .
C13 C 0.2889(6) 1.1847(13) 0.1712(5) 0.035(3) Uani 1 1 d . . .
H13A H 0.2402 1.1978 0.1368 0.052 Uiso 1 1 calc R . .
H13B H 0.3129 1.1069 0.1570 0.052 Uiso 1 1 calc R . .
H13C H 0.3178 1.2686 0.1739 0.052 Uiso 1 1 calc R . .
C14 C 0.2399(6) 1.2692(15) 0.2576(5) 0.040(3) Uani 1 1 d . . .
H14A H 0.2317 1.2503 0.3017 0.061 Uiso 1 1 calc R . .
H14B H 0.1928 1.2770 0.2200 0.061 Uiso 1 1 calc R . .
H14C H 0.2669 1.3558 0.2615 0.061 Uiso 1 1 calc R . .
C15 C 0.0945(5) 1.1029(12) 0.1058(5) 0.031(3) Uani 1 1 d . . .
C16 C 0.0522(6) 1.1530(15) 0.1450(6) 0.044(3) Uani 1 1 d . . .
H16 H 0.0493 1.1005 0.1833 0.053 Uiso 1 1 calc R . .
C17 C 0.0166(7) 1.2709(15) 0.1296(7) 0.051(3) Uani 1 1 d . . .
H17 H -0.0125 1.3012 0.1560 0.062 Uiso 1 1 calc R . .
C18 C 0.0219(8) 1.3535(17) 0.0728(8) 0.061(4) Uani 1 1 d . . .
H18 H -0.0030 1.4392 0.0617 0.073 Uiso 1 1 calc R . .
C19 C 0.0630(7) 1.3064(16) 0.0356(7) 0.056(4) Uani 1 1 d . . .
H19 H 0.0675 1.3610 -0.0015 0.067 Uiso 1 1 calc R . .
C20 C 0.0990(6) 1.1794(15) 0.0504(6) 0.040(3) Uani 1 1 d . . .
H20 H 0.1261 1.1463 0.0226 0.048 Uiso 1 1 calc R . .
C21 C 0.1794(6) 0.9031(13) 0.0651(5) 0.036(3) Uani 1 1 d . . .
H21 H 0.1453 0.9169 0.0196 0.043 Uiso 1 1 calc R . .
C22 C 0.2443(7) 0.8540(14) 0.0691(6) 0.042(3) Uani 1 1 d . . .
H22 H 0.2504 0.8361 0.0255 0.051 Uiso 1 1 calc R . .
C23 C 0.3083(7) 0.8230(15) 0.1304(6) 0.048(3) Uani 1 1 d . . .
H23A H 0.2997 0.8554 0.1726 0.071 Uiso 1 1 calc R . .
H23B H 0.3511 0.8698 0.1260 0.071 Uiso 1 1 calc R . .
H23C H 0.3167 0.7232 0.1336 0.071 Uiso 1 1 calc R . .
C24 C 0.0825(6) 0.8116(14) 0.1379(6) 0.037(3) Uani 1 1 d . . .
H24A H 0.0421 0.8540 0.1501 0.044 Uiso 1 1 calc R . .
H24B H 0.0617 0.7711 0.0907 0.044 Uiso 1 1 calc R . .
C25 C 0.1173(6) 0.6977(14) 0.1901(6) 0.041(3) Uani 1 1 d . . .
H25 H 0.0781 0.6385 0.1966 0.049 Uiso 1 1 calc R . .
C26 C 0.1703(7) 0.6066(13) 0.1684(6) 0.043(3) Uani 1 1 d . . .
H26A H 0.1452 0.5668 0.1223 0.064 Uiso 1 1 calc R . .
H26B H 0.1882 0.5323 0.2025 0.064 Uiso 1 1 calc R . .
H26C H 0.2116 0.6625 0.1665 0.064 Uiso 1 1 calc R . .
C27 C 0.0912(5) 0.8556(12) 0.3021(5) 0.027(2) Uani 1 1 d . . .
C28 C 0.1006(6) 0.9791(16) 0.3393(6) 0.041(3) Uani 1 1 d . . .
H28 H 0.1451 1.0285 0.3501 0.050 Uiso 1 1 calc R . .
C29 C 0.0449(7) 1.0295(15) 0.3606(6) 0.046(3) Uani 1 1 d . . .
H29 H 0.0517 1.1123 0.3870 0.055 Uiso 1 1 calc R . .
C30 C -0.0210(7) 0.9590(18) 0.3432(7) 0.053(3) Uani 1 1 d U . .
H30 H -0.0595 0.9940 0.3572 0.064 Uiso 1 1 calc R . .
C31 C -0.0301(7) 0.8393(17) 0.3059(7) 0.051(3) Uani 1 1 d U . .
H31 H -0.0755 0.7922 0.2932 0.061 Uiso 1 1 calc R . .
C32 C 0.0258(6) 0.7860(14) 0.2865(7) 0.044(3) Uani 1 1 d . . .
H32 H 0.0193 0.7008 0.2621 0.052 Uiso 1 1 calc R . .
C33 C 0.2148(5) 0.6583(13) 0.3331(5) 0.031(3) Uani 1 1 d . . .
C34 C 0.1797(6) 0.5732(15) 0.3679(6) 0.042(3) Uani 1 1 d . . .
H34 H 0.1291 0.5842 0.3597 0.050 Uiso 1 1 calc R . .
C35 C 0.2185(6) 0.4735(16) 0.4141(5) 0.045(3) Uani 1 1 d . . .
H35 H 0.1945 0.4181 0.4383 0.054 Uiso 1 1 calc R . .
C36 C 0.2923(6) 0.4539(15) 0.4254(5) 0.042(3) Uani 1 1 d . . .
H36 H 0.3188 0.3851 0.4570 0.051 Uiso 1 1 calc R . .
C37 C 0.3266(6) 0.5356(13) 0.3903(6) 0.041(3) Uani 1 1 d . . .
H37 H 0.3769 0.5224 0.3975 0.049 Uiso 1 1 calc R . .
C38 C 0.2884(6) 0.6355(13) 0.3449(6) 0.034(3) Uani 1 1 d . . .
H38 H 0.3129 0.6904 0.3211 0.041 Uiso 1 1 calc R . .
C39 C 0.7835(5) 0.1476(12) 0.3376(5) 0.027(2) Uani 1 1 d . . .
C40 C 0.7968(6) 0.1109(12) 0.4067(5) 0.036(3) Uani 1 1 d . . .
H40 H 0.7637 0.0529 0.4190 0.043 Uiso 1 1 calc R . .
C41 C 0.8583(6) 0.1593(13) 0.4569(5) 0.035(3) Uani 1 1 d . . .
H41 H 0.8656 0.1391 0.5045 0.042 Uiso 1 1 calc R . .
C42 C 0.9114(6) 0.2384(13) 0.4403(6) 0.035(3) Uani 1 1 d . . .
C43 C 0.9761(6) 0.2794(14) 0.4933(6) 0.040(3) Uani 1 1 d . . .
H43 H 0.9852 0.2507 0.5400 0.047 Uiso 1 1 calc R . .
C44 C 1.0259(6) 0.3612(15) 0.4769(6) 0.044(3) Uani 1 1 d . . .
H44 H 1.0693 0.3909 0.5120 0.052 Uiso 1 1 calc R . .
C45 C 1.0106(6) 0.4003(14) 0.4059(6) 0.044(3) Uani 1 1 d . . .
H45 H 1.0446 0.4568 0.3941 0.053 Uiso 1 1 calc R . .
C46 C 0.9496(6) 0.3598(13) 0.3548(5) 0.033(3) Uani 1 1 d . . .
H46 H 0.9412 0.3894 0.3083 0.039 Uiso 1 1 calc R . .
C47 C 0.8981(5) 0.2744(12) 0.3695(5) 0.029(2) Uani 1 1 d . . .
C48 C 0.8337(5) 0.2273(12) 0.3185(5) 0.028(2) Uani 1 1 d . . .
C49 C 0.8170(6) 0.2659(14) 0.2431(5) 0.036(3) Uani 1 1 d . . .
H49 H 0.8343 0.3618 0.2396 0.044 Uiso 1 1 calc R . .
C50 C 0.8545(6) 0.1657(15) 0.2093(6) 0.044(3) Uani 1 1 d . . .
H50A H 0.8334 0.0736 0.2080 0.065 Uiso 1 1 calc R . .
H50B H 0.9067 0.1625 0.2363 0.065 Uiso 1 1 calc R . .
H50C H 0.8479 0.1961 0.1616 0.065 Uiso 1 1 calc R . .
C51 C 0.7136(7) 0.2762(17) 0.1317(6) 0.056(4) Uani 1 1 d . . .
H51A H 0.7301 0.3664 0.1211 0.084 Uiso 1 1 calc R . .
H51B H 0.6605 0.2702 0.1108 0.084 Uiso 1 1 calc R . .
H51C H 0.7362 0.2032 0.1126 0.084 Uiso 1 1 calc R . .
C52 C 0.7047(6) 0.3833(15) 0.2335(7) 0.048(3) Uani 1 1 d . . .
H52A H 0.7261 0.4669 0.2214 0.072 Uiso 1 1 calc R . .
H52B H 0.7163 0.3789 0.2841 0.072 Uiso 1 1 calc R . .
H52C H 0.6517 0.3854 0.2107 0.072 Uiso 1 1 calc R . .
C53 C 0.7377(5) -0.2102(12) 0.3557(5) 0.025(2) Uani 1 1 d . . .
C54 C 0.7453(6) -0.2630(14) 0.4207(5) 0.039(3) Uani 1 1 d . . .
H54 H 0.7120 -0.2349 0.4432 0.047 Uiso 1 1 calc R . .
C55 C 0.7979(6) -0.3522(15) 0.4529(6) 0.045(3) Uani 1 1 d . . .
H55 H 0.8033 -0.3808 0.4990 0.054 Uiso 1 1 calc R . .
C56 C 0.8448(6) -0.4040(14) 0.4213(6) 0.042(3) Uani 1 1 d . . .
H56 H 0.8804 -0.4711 0.4440 0.050 Uiso 1 1 calc R . .
C57 C 0.8389(7) -0.3565(15) 0.3563(7) 0.048(3) Uani 1 1 d . . .
H57 H 0.8707 -0.3919 0.3338 0.058 Uiso 1 1 calc R . .
C58 C 0.7873(6) -0.2576(14) 0.3223(6) 0.036(3) Uani 1 1 d . . .
H58 H 0.7851 -0.2225 0.2780 0.043 Uiso 1 1 calc R . .
C59 C 0.6217(5) -0.0488(14) 0.3680(5) 0.035(3) Uani 1 1 d . . .
H59 H 0.6103 -0.1251 0.3917 0.042 Uiso 1 1 calc R . .
C60 C 0.6019(6) 0.0747(17) 0.3849(6) 0.044(3) Uani 1 1 d . . .
H60 H 0.5779 0.0720 0.4185 0.053 Uiso 1 1 calc R . .
C61 C 0.6108(8) 0.2132(18) 0.3603(8) 0.061(4) Uani 1 1 d . . .
H61A H 0.6075 0.2087 0.3112 0.091 Uiso 1 1 calc R . .
H61B H 0.6586 0.2499 0.3882 0.091 Uiso 1 1 calc R . .
H61C H 0.5724 0.2738 0.3649 0.091 Uiso 1 1 calc R . .
C62 C 0.6002(6) -0.2013(13) 0.2451(5) 0.035(3) Uani 1 1 d . . .
H62A H 0.6021 -0.2947 0.2653 0.042 Uiso 1 1 calc R . .
H62B H 0.5507 -0.1636 0.2366 0.042 Uiso 1 1 calc R . .
C63 C 0.6146(6) -0.2113(13) 0.1756(5) 0.036(3) Uani 1 1 d . . .
H63 H 0.6642 -0.2527 0.1861 0.044 Uiso 1 1 calc R . .
C64 C 0.5607(7) -0.3066(15) 0.1228(6) 0.048(3) Uani 1 1 d . . .
H64A H 0.5688 -0.4021 0.1395 0.071 Uiso 1 1 calc R . .
H64B H 0.5682 -0.2996 0.0777 0.071 Uiso 1 1 calc R . .
H64C H 0.5108 -0.2791 0.1176 0.071 Uiso 1 1 calc R . .
C65 C 0.5272(6) 0.0374(13) 0.1083(5) 0.036(3) Uani 1 1 d . . .
C66 C 0.4755(6) -0.0264(16) 0.0525(5) 0.041(3) Uani 1 1 d . . .
H66 H 0.4879 -0.1076 0.0328 0.049 Uiso 1 1 calc R . .
C67 C 0.4059(6) 0.0280(15) 0.0254(6) 0.045(3) Uani 1 1 d . . .
H67 H 0.3700 -0.0173 -0.0119 0.055 Uiso 1 1 calc R . .
C68 C 0.3888(6) 0.1496(16) 0.0530(6) 0.045(3) Uani 1 1 d . . .
H68 H 0.3416 0.1889 0.0334 0.054 Uiso 1 1 calc R . .
C69 C 0.4398(6) 0.2127(14) 0.1084(6) 0.043(3) Uani 1 1 d . . .
H69 H 0.4281 0.2953 0.1274 0.051 Uiso 1 1 calc R . .
C70 C 0.5091(6) 0.1545(13) 0.1367(5) 0.036(3) Uani 1 1 d . . .
H70 H 0.5440 0.1964 0.1760 0.044 Uiso 1 1 calc R . .
C71 C 0.6570(6) -0.0440(14) 0.0763(5) 0.037(3) Uani 1 1 d . . .
C72 C 0.7233(6) -0.1044(14) 0.0891(6) 0.042(3) Uani 1 1 d . . .
H72 H 0.7460 -0.1492 0.1325 0.051 Uiso 1 1 calc R . .
C73 C 0.7586(8) -0.1019(16) 0.0403(8) 0.062(4) Uani 1 1 d . . .
H73 H 0.8052 -0.1431 0.0498 0.074 Uiso 1 1 calc R . .
C74 C 0.7233(9) -0.036(2) -0.0238(7) 0.072(5) Uani 1 1 d . . .
H74 H 0.7466 -0.0320 -0.0579 0.086 Uiso 1 1 calc R . .
C75 C 0.6550(9) 0.0217(17) -0.0378(7) 0.063(4) Uani 1 1 d . . .
H75 H 0.6303 0.0622 -0.0819 0.076 Uiso 1 1 calc R . .
C76 C 0.6233(7) 0.0198(14) 0.0135(6) 0.045(3) Uani 1 1 d . . .
H76 H 0.5775 0.0633 0.0052 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.87597(18) 0.5867(4) 0.14708(15) 0.0545(9) Uani 1 1 d . . .
Cl2 Cl 0.55805(17) 0.0298(3) 0.75154(14) 0.0447(8) Uani 1 1 d . . .
N1 N 0.2824(4) 1.1550(9) 0.2418(4) 0.0211(18) Uani 1 1 d . . .
N2 N 0.7353(5) 0.2590(11) 0.2094(5) 0.036(2) Uani 1 1 d . . .
O1 O 0.8398(7) 0.4962(17) 0.0935(6) 0.112(6) Uani 1 1 d . . .
O2 O 0.9338(6) 0.5116(11) 0.2002(6) 0.071(3) Uani 1 1 d . . .
O3 O 0.9075(6) 0.6946(14) 0.1214(6) 0.085(4) Uani 1 1 d . . .
O4 O 0.8278(6) 0.6373(13) 0.1810(5) 0.078(3) Uani 1 1 d . . .
O5 O 0.5433(6) -0.0449(13) 0.6889(5) 0.074(3) Uani 1 1 d . . .
O6 O 0.5525(6) 0.1757(11) 0.7360(5) 0.075(3) Uani 1 1 d . . .
O7 O 0.5099(8) -0.0021(18) 0.7875(8) 0.128(6) Uani 1 1 d . . .
O8 O 0.6307(6) -0.0012(13) 0.7966(5) 0.079(4) Uani 1 1 d . . .
P1 P 0.14925(14) 0.9463(3) 0.13691(13) 0.0288(7) Uani 1 1 d . . .
P2 P 0.16524(14) 0.7903(3) 0.27323(13) 0.0264(6) Uani 1 1 d . . .
P3 P 0.62051(14) -0.0290(4) 0.14804(12) 0.0298(6) Uani 1 1 d . . .
P4 P 0.66670(14) -0.0912(3) 0.30701(13) 0.0282(6) 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
C10 Pd1 N1 80.2(4) . . ?
C10 Pd1 P2 96.0(3) . . ?
N1 Pd1 P2 172.6(2) . . ?
C10 Pd1 P1 176.4(3) . . ?
N1 Pd1 P1 99.1(2) . . ?
P2 Pd1 P1 84.35(10) . . ?
C39 Pd2 N2 78.9(4) . . ?
C39 Pd2 P4 93.6(3) . . ?
N2 Pd2 P4 170.9(3) . . ?
C39 Pd2 P3 169.6(3) . . ?
N2 Pd2 P3 103.3(3) . . ?
P4 Pd2 P3 84.97(11) . . ?
C2 C1 C10 120.8(10) . . ?
C1 C2 C3 121.2(9) . . ?
C2 C3 C8 119.4(10) . . ?
C2 C3 C4 122.7(9) . . ?
C8 C3 C4 117.9(11) . . ?
C5 C4 C3 122.4(11) . . ?
C4 C5 C6 119.2(11) . . ?
C7 C6 C5 121.9(12) . . ?
C6 C7 C8 119.6(11) . . ?
C7 C8 C3 118.9(10) . . ?
C7 C8 C9 123.2(9) . . ?
C3 C8 C9 117.9(10) . . ?
C10 C9 C8 121.2(9) . . ?
C10 C9 C11 118.9(9) . . ?
C8 C9 C11 119.7(9) . . ?
C9 C10 C1 119.3(9) . . ?
C9 C10 Pd1 111.8(7) . . ?
C1 C10 Pd1 128.5(8) . . ?
N1 C11 C9 106.8(8) . . ?
N1 C11 C12 111.0(8) . . ?
C9 C11 C12 109.1(10) . . ?
C20 C15 C16 119.2(11) . . ?
C20 C15 P1 122.5(9) . . ?
C16 C15 P1 118.0(8) . . ?
C17 C16 C15 121.6(12) . . ?
C16 C17 C18 120.0(13) . . ?
C19 C18 C17 118.5(14) . . ?
C18 C19 C20 121.6(13) . . ?
C15 C20 C19 119.1(12) . . ?
C22 C21 P1 126.6(9) . . ?
C21 C22 C23 130.2(10) . . ?
C25 C24 P1 111.6(8) . . ?
C24 C25 C26 113.7(9) . . ?
C24 C25 P2 104.7(9) . . ?
C26 C25 P2 111.0(8) . . ?
C32 C27 C28 119.1(10) . . ?
C32 C27 P2 121.3(9) . . ?
C28 C27 P2 119.6(8) . . ?
C29 C28 C27 119.9(11) . . ?
C28 C29 C30 120.0(13) . . ?
C31 C30 C29 119.7(12) . . ?
C30 C31 C32 120.7(13) . . ?
C31 C32 C27 120.5(13) . . ?
C38 C33 C34 117.9(11) . . ?
C38 C33 P2 121.1(9) . . ?
C34 C33 P2 121.1(8) . . ?
C35 C34 C33 120.5(10) . . ?
C34 C35 C36 120.4(11) . . ?
C37 C36 C35 119.3(12) . . ?
C38 C37 C36 120.4(11) . . ?
C37 C38 C33 121.6(11) . . ?
C40 C39 C48 120.8(9) . . ?
C40 C39 Pd2 128.1(8) . . ?
C48 C39 Pd2 110.8(7) . . ?
C41 C40 C39 119.2(11) . . ?
C40 C41 C42 122.1(10) . . ?
C43 C42 C41 120.3(10) . . ?
C43 C42 C47 121.2(11) . . ?
C41 C42 C47 118.5(10) . . ?
C44 C43 C42 119.8(11) . . ?
C43 C44 C45 118.3(10) . . ?
C46 C45 C44 122.3(11) . . ?
C45 C46 C47 121.0(10) . . ?
C46 C47 C48 123.8(9) . . ?
C46 C47 C42 117.4(9) . . ?
C48 C47 C42 118.8(10) . . ?
C39 C48 C47 120.5(9) . . ?
C39 C48 C49 119.1(9) . . ?
C47 C48 C49 120.3(10) . . ?
C48 C49 N2 106.6(8) . . ?
C48 C49 C50 109.4(10) . . ?
N2 C49 C50 111.3(10) . . ?
C54 C53 C58 117.7(10) . . ?
C54 C53 P4 125.1(8) . . ?
C58 C53 P4 117.1(8) . . ?
C55 C54 C53 121.9(10) . . ?
C54 C55 C56 121.9(11) . . ?
C57 C56 C55 118.4(11) . . ?
C56 C57 C58 121.7(11) . . ?
C57 C58 C53 118.3(11) . . ?
C60 C59 P4 129.4(10) . . ?
C59 C60 C61 130.9(10) . . ?
C63 C62 P4 111.5(7) . . ?
C64 C63 C62 112.9(9) . . ?
C64 C63 P3 117.1(9) . . ?
C62 C63 P3 105.4(8) . . ?
C70 C65 C66 119.8(11) . . ?
C70 C65 P3 117.4(8) . . ?
C66 C65 P3 122.9(10) . . ?
C67 C66 C65 120.1(13) . . ?
C66 C67 C68 119.8(12) . . ?
C69 C68 C67 120.2(11) . . ?
C68 C69 C70 119.5(12) . . ?
C65 C70 C69 120.6(11) . . ?
C72 C71 C76 119.8(10) . . ?
C72 C71 P3 118.6(9) . . ?
C76 C71 P3 121.0(10) . . ?
C71 C72 C73 121.5(13) . . ?
C72 C73 C74 117.9(14) . . ?
C75 C74 C73 120.8(11) . . ?
C76 C75 C74 118.8(14) . . ?
C71 C76 C75 121.1(13) . . ?
O1 Cl1 O3 110.4(7) . . ?
O1 Cl1 O4 110.8(7) . . ?
O3 Cl1 O4 111.5(8) . . ?
O1 Cl1 O2 109.0(9) . . ?
O3 Cl1 O2 108.7(7) . . ?
O4 Cl1 O2 106.3(6) . . ?
O7 Cl2 O5 112.9(10) . . ?
O7 Cl2 O8 107.9(8) . . ?
O5 Cl2 O8 109.2(6) . . ?
O7 Cl2 O6 108.4(8) . . ?
O5 Cl2 O6 109.1(7) . . ?
O8 Cl2 O6 109.3(7) . . ?
C14 N1 C11 108.1(8) . . ?
C14 N1 C13 107.2(8) . . ?
C11 N1 C13 110.3(7) . . ?
C14 N1 Pd1 105.8(6) . . ?
C11 N1 Pd1 107.7(6) . . ?
C13 N1 Pd1 117.4(6) . . ?
C52 N2 C51 104.7(10) . . ?
C52 N2 C49 106.9(9) . . ?
C51 N2 C49 110.7(9) . . ?
C52 N2 Pd2 108.5(7) . . ?
C51 N2 Pd2 118.6(8) . . ?
C49 N2 Pd2 106.9(7) . . ?
C21 P1 C15 102.8(5) . . ?
C21 P1 C24 105.5(6) . . ?
C15 P1 C24 104.9(5) . . ?
C21 P1 Pd1 123.8(4) . . ?
C15 P1 Pd1 111.9(4) . . ?
C24 P1 Pd1 106.4(4) . . ?
C33 P2 C27 109.0(5) . . ?
C33 P2 C25 105.2(6) . . ?
C27 P2 C25 104.4(5) . . ?
C33 P2 Pd1 118.3(4) . . ?
C27 P2 Pd1 109.1(4) . . ?
C25 P2 Pd1 109.9(4) . . ?
C71 P3 C65 105.5(5) . . ?
C71 P3 C63 104.1(6) . . ?
C65 P3 C63 108.1(5) . . ?
C71 P3 Pd2 114.6(4) . . ?
C65 P3 Pd2 119.2(4) . . ?
C63 P3 Pd2 104.2(3) . . ?
C59 P4 C53 103.2(5) . . ?
C59 P4 C62 102.4(5) . . ?
C53 P4 C62 103.9(5) . . ?
C59 P4 Pd2 119.2(5) . . ?
C53 P4 Pd2 116.9(3) . . ?
C62 P4 Pd2 109.4(4) . . ?
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 C10 2.097(9) . ?
Pd1 N1 2.136(8) . ?
Pd1 P2 2.243(3) . ?
Pd1 P1 2.348(3) . ?
Pd2 C39 2.089(10) . ?
Pd2 N2 2.135(10) . ?
Pd2 P4 2.242(3) . ?
Pd2 P3 2.366(3) . ?
C1 C2 1.362(14) . ?
C1 C10 1.414(14) . ?
C2 C3 1.409(17) . ?
C3 C8 1.418(14) . ?
C3 C4 1.430(15) . ?
C4 C5 1.328(18) . ?
C5 C6 1.399(17) . ?
C6 C7 1.368(16) . ?
C7 C8 1.415(16) . ?
C8 C9 1.437(14) . ?
C9 C10 1.375(16) . ?
C9 C11 1.514(14) . ?
C11 N1 1.500(12) . ?
C11 C12 1.550(16) . ?
C13 N1 1.513(12) . ?
C14 N1 1.481(15) . ?
C15 C20 1.377(16) . ?
C15 C16 1.410(15) . ?
C15 P1 1.841(11) . ?
C16 C17 1.319(19) . ?
C17 C18 1.44(2) . ?
C18 C19 1.35(2) . ?
C19 C20 1.40(2) . ?
C21 C22 1.329(16) . ?
C21 P1 1.798(10) . ?
C22 C23 1.469(17) . ?
C24 C25 1.525(17) . ?
C24 P1 1.848(12) . ?
C25 C26 1.532(16) . ?
C25 P2 1.866(13) . ?
C27 C32 1.382(15) . ?
C27 C28 1.395(18) . ?
C27 P2 1.842(10) . ?
C28 C29 1.385(15) . ?
C29 C30 1.392(19) . ?
C30 C31 1.37(2) . ?
C31 C32 1.377(17) . ?
C33 C38 1.390(14) . ?
C33 C34 1.405(16) . ?
C33 P2 1.808(12) . ?
C34 C35 1.382(18) . ?
C35 C36 1.390(16) . ?
C36 C37 1.381(17) . ?
C37 C38 1.372(16) . ?
C39 C40 1.389(14) . ?
C39 C48 1.399(15) . ?
C40 C41 1.371(15) . ?
C41 C42 1.416(16) . ?
C42 C43 1.414(15) . ?
C42 C47 1.420(15) . ?
C43 C44 1.378(16) . ?
C44 C45 1.426(17) . ?
C45 C46 1.348(15) . ?
C46 C47 1.408(15) . ?
C47 C48 1.408(14) . ?
C48 C49 1.507(14) . ?
C49 N2 1.508(13) . ?
C49 C50 1.513(18) . ?
C51 N2 1.503(13) . ?
C52 N2 1.497(17) . ?
C53 C54 1.380(14) . ?
C53 C58 1.431(14) . ?
C53 P4 1.819(11) . ?
C54 C55 1.334(17) . ?
C55 C56 1.377(17) . ?
C56 C57 1.369(17) . ?
C57 C58 1.393(17) . ?
C59 C60 1.338(19) . ?
C59 P4 1.790(11) . ?
C60 C61 1.46(2) . ?
C62 C63 1.535(14) . ?
C62 P4 1.820(11) . ?
C63 C64 1.534(16) . ?
C63 P3 1.869(13) . ?
C65 C70 1.373(17) . ?
C65 C66 1.386(16) . ?
C65 P3 1.840(11) . ?
C66 C67 1.386(16) . ?
C67 C68 1.393(19) . ?
C68 C69 1.372(18) . ?
C69 C70 1.396(16) . ?
C71 C72 1.362(17) . ?
C71 C76 1.373(17) . ?
C71 P3 1.831(10) . ?
C72 C73 1.386(16) . ?
C73 C74 1.40(2) . ?
C74 C75 1.39(2) . ?
C75 C76 1.379(17) . ?
Cl1 O1 1.393(11) . ?
Cl1 O3 1.400(11) . ?
Cl1 O4 1.426(10) . ?
Cl1 O2 1.466(11) . ?
Cl2 O7 1.404(12) . ?
Cl2 O5 1.409(10) . ?
Cl2 O8 1.437(10) . ?
Cl2 O6 1.445(11) . ?
