#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060251.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_4060251
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0342309
_journal_year                    2004
_chemical_formula_moiety         'C40 H39 Cl2 O3 P3 Pd'
_chemical_formula_sum            'C40 H39 Cl2 O3 P3 Pd'
_chemical_formula_weight         837.92
_space_group_IT_number           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
_cell_angle_alpha                93.0130(10)
_cell_angle_beta                 104.8470(10)
_cell_angle_gamma                96.9180(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4090(8)
_cell_length_b                   11.6613(10)
_cell_length_c                   17.6423(15)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1850.4(3)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean n/a
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.25 degree 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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42244
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.8607
_exptl_absorpt_correction_T_min  0.7420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan with SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         15070
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0272
_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)+(0.0380P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                14640
_reflns_number_total             15070
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P1
_cod_database_code               4060251
loop_
_symmetry_equiv_pos_as_xyz
'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 0.381001(16) 0.156528(14) 0.498343(10) 0.01292(5) Uani 1 1 d . . .
Pd2 Pd 0.497002(16) 0.885383(14) 0.007398(10) 0.01278(5) Uani 1 1 d . . .
Cl1 Cl 0.08651(9) 0.36949(7) 0.24292(5) 0.03532(18) Uani 1 1 d . . .
Cl2 Cl 0.01807(16) 0.48554(9) 0.37662(7) 0.0679(3) Uani 1 1 d . . .
Cl3 Cl 0.77548(11) 0.31886(12) 0.75331(6) 0.0640(4) Uani 1 1 d . . .
Cl4 Cl 0.81912(11) 0.37137(9) 0.92116(7) 0.0528(3) Uani 1 1 d . . .
P1 P 0.43401(8) 0.02853(6) 0.41015(4) 0.01442(15) Uani 1 1 d . . .
P2 P 0.38105(8) 0.03248(6) 0.59767(4) 0.01409(15) Uani 1 1 d . . .
P3 P 0.34348(8) 0.29519(6) 0.58902(4) 0.01432(14) Uani 1 1 d . . .
P4 P 0.44420(8) 1.00747(6) -0.09023(4) 0.01534(15) Uani 1 1 d . . .
P5 P 0.40525(8) 0.98117(6) 0.10001(4) 0.01369(15) Uani 1 1 d . . .
P6 P 0.56564(8) 0.76102(6) 0.10405(4) 0.01375(14) Uani 1 1 d . . .
O1 O 0.5732(2) 0.05343(16) 0.38567(11) 0.0183(4) Uani 1 1 d . . .
O2 O 0.4237(2) -0.10083(16) 0.44369(11) 0.0181(4) Uani 1 1 d . . .
O3 O 0.3010(2) 0.00325(16) 0.32674(10) 0.0171(4) Uani 1 1 d . . .
O4 O 0.5681(2) 1.07277(17) -0.11469(11) 0.0208(4) Uani 1 1 d . . .
O5 O 0.3329(2) 0.94101(16) -0.17308(10) 0.0186(4) Uani 1 1 d . . .
O6 O 0.3394(2) 1.09882(16) -0.06668(11) 0.0193(4) Uani 1 1 d . . .
C1 C 0.3857(3) 0.2709(2) 0.40966(17) 0.0195(6) Uani 1 1 d . . .
H1A H 0.4890 0.2972 0.4103 0.029 Uiso 1 1 calc R . .
H1B H 0.3373 0.3380 0.4194 0.029 Uiso 1 1 calc R . .
H1C H 0.3330 0.2306 0.3582 0.029 Uiso 1 1 calc R . .
C2 C 0.4725(3) -0.1946(2) 0.41198(15) 0.0185(5) Uani 1 1 d . . .
C3 C 0.6230(3) -0.1961(3) 0.41941(16) 0.0204(6) Uani 1 1 d . . .
H3 H 0.6928 -0.1302 0.4433 0.024 Uiso 1 1 calc R . .
C4 C 0.6710(3) -0.2949(3) 0.39164(16) 0.0256(6) Uani 1 1 d . . .
H4 H 0.7735 -0.2960 0.3959 0.031 Uiso 1 1 calc R . .
C5 C 0.5687(4) -0.3914(3) 0.35784(18) 0.0290(7) Uani 1 1 d . . .
H5 H 0.6012 -0.4589 0.3393 0.035 Uiso 1 1 calc R . .
C6 C 0.4200(4) -0.3893(3) 0.35118(19) 0.0314(7) Uani 1 1 d . . .
H6 H 0.3507 -0.4559 0.3281 0.038 Uiso 1 1 calc R . .
C7 C 0.3697(3) -0.2915(3) 0.37769(17) 0.0247(6) Uani 1 1 d . . .
H7 H 0.2668 -0.2907 0.3725 0.030 Uiso 1 1 calc R . .
C8 C 0.1535(3) 0.0109(2) 0.32320(15) 0.0168(5) Uani 1 1 d . . .
C9 C 0.0876(3) -0.0339(3) 0.37897(16) 0.0204(6) Uani 1 1 d . . .
H9 H 0.1411 -0.0745 0.4197 0.024 Uiso 1 1 calc R . .
C10 C -0.0586(3) -0.0184(3) 0.37408(17) 0.0246(6) Uani 1 1 d . . .
H10 H -0.1038 -0.0472 0.4129 0.030 Uiso 1 1 calc R . .
C11 C -0.1395(3) 0.0374(3) 0.31462(18) 0.0253(6) Uani 1 1 d . . .
H11 H -0.2384 0.0489 0.3130 0.030 Uiso 1 1 calc R . .
C12 C -0.0740(3) 0.0769(3) 0.25673(18) 0.0251(6) Uani 1 1 d . . .
H12 H -0.1298 0.1132 0.2142 0.030 Uiso 1 1 calc R . .
C13 C 0.0731(3) 0.0634(2) 0.26070(17) 0.0213(6) Uani 1 1 d . . .
H13 H 0.1175 0.0900 0.2210 0.026 Uiso 1 1 calc R . .
C14 C 0.2630(3) -0.1074(2) 0.58025(15) 0.0166(5) Uani 1 1 d . . .
C15 C 0.3183(3) -0.2116(2) 0.57278(16) 0.0203(6) Uani 1 1 d . . .
H15 H 0.4220 -0.2115 0.5801 0.024 Uiso 1 1 calc R . .
C16 C 0.2233(3) -0.3153(3) 0.55475(17) 0.0245(6) Uani 1 1 d . . .
H16 H 0.2616 -0.3860 0.5485 0.029 Uiso 1 1 calc R . .
C17 C 0.0715(3) -0.3164(3) 0.54570(17) 0.0241(6) Uani 1 1 d . . .
H17 H 0.0068 -0.3878 0.5344 0.029 Uiso 1 1 calc R . .
C18 C 0.0155(3) -0.2133(3) 0.55322(17) 0.0253(6) Uani 1 1 d . . .
H18 H -0.0879 -0.2138 0.5472 0.030 Uiso 1 1 calc R . .
C19 C 0.1096(3) -0.1098(3) 0.56948(16) 0.0208(6) Uani 1 1 d . . .
H19 H 0.0701 -0.0391 0.5735 0.025 Uiso 1 1 calc R . .
C20 C 0.5678(3) 0.0071(2) 0.64623(15) 0.0165(5) Uani 1 1 d . . .
C21 C 0.6825(3) 0.0411(3) 0.61172(17) 0.0234(6) Uani 1 1 d . . .
H21 H 0.6611 0.0743 0.5627 0.028 Uiso 1 1 calc R . .
C22 C 0.8281(3) 0.0266(3) 0.64886(18) 0.0303(7) Uani 1 1 d . . .
H22 H 0.9058 0.0502 0.6253 0.036 Uiso 1 1 calc R . .
C23 C 0.8593(3) -0.0222(3) 0.71991(18) 0.0271(7) Uani 1 1 d . . .
H23 H 0.9582 -0.0336 0.7445 0.033 Uiso 1 1 calc R . .
C24 C 0.7476(3) -0.0545(3) 0.75528(17) 0.0255(6) Uani 1 1 d . . .
H24 H 0.7703 -0.0863 0.8047 0.031 Uiso 1 1 calc R . .
C25 C 0.6018(3) -0.0406(2) 0.71890(16) 0.0206(6) Uani 1 1 d . . .
H25 H 0.5252 -0.0635 0.7433 0.025 Uiso 1 1 calc R . .
C26 C 0.3174(3) 0.1072(2) 0.67547(16) 0.0179(5) Uani 1 1 d . . .
H26A H 0.2076 0.0984 0.6608 0.021 Uiso 1 1 calc R . .
H26B H 0.3511 0.0720 0.7257 0.021 Uiso 1 1 calc R . .
C27 C 0.3801(3) 0.2348(2) 0.68553(15) 0.0176(5) Uani 1 1 d . . .
H27A H 0.4884 0.2443 0.7100 0.021 Uiso 1 1 calc R . .
H27B H 0.3336 0.2772 0.7207 0.021 Uiso 1 1 calc R . .
C28 C 0.4541(3) 0.4387(2) 0.61312(16) 0.0167(5) Uani 1 1 d . . .
C29 C 0.4751(3) 0.5001(3) 0.68680(17) 0.0247(6) Uani 1 1 d . . .
H29 H 0.4260 0.4692 0.7236 0.030 Uiso 1 1 calc R . .
C30 C 0.5671(3) 0.6058(3) 0.70606(19) 0.0265(7) Uani 1 1 d . . .
H30 H 0.5794 0.6477 0.7555 0.032 Uiso 1 1 calc R . .
C31 C 0.6413(3) 0.6503(3) 0.65256(19) 0.0266(7) Uani 1 1 d . . .
H31 H 0.7061 0.7216 0.6660 0.032 Uiso 1 1 calc R . .
C32 C 0.6205(3) 0.5909(3) 0.58086(18) 0.0253(6) Uani 1 1 d . . .
H32 H 0.6700 0.6220 0.5443 0.030 Uiso 1 1 calc R . .
C33 C 0.5277(3) 0.4852(2) 0.56062(17) 0.0213(6) Uani 1 1 d . . .
H33 H 0.5147 0.4449 0.5106 0.026 Uiso 1 1 calc R . .
C34 C 0.1470(3) 0.3115(2) 0.56804(15) 0.0146(5) Uani 1 1 d . . .
C35 C 0.0921(3) 0.3917(2) 0.61106(16) 0.0201(6) Uani 1 1 d . . .
H35 H 0.1590 0.4455 0.6501 0.024 Uiso 1 1 calc R . .
C36 C -0.0602(3) 0.3929(3) 0.59681(17) 0.0226(6) Uani 1 1 d . . .
H36 H -0.0967 0.4477 0.6260 0.027 Uiso 1 1 calc R . .
C37 C -0.1594(3) 0.3139(3) 0.53982(18) 0.0235(6) Uani 1 1 d . . .
H37 H -0.2632 0.3149 0.5305 0.028 Uiso 1 1 calc R . .
C38 C -0.1069(3) 0.2338(3) 0.49668(17) 0.0243(6) Uani 1 1 d . . .
H38 H -0.1743 0.1799 0.4579 0.029 Uiso 1 1 calc R . .
C39 C 0.0458(3) 0.2332(2) 0.51077(16) 0.0196(6) Uani 1 1 d . . .
H39 H 0.0818 0.1787 0.4810 0.023 Uiso 1 1 calc R . .
C40 C 0.5738(3) 0.7870(3) -0.07389(17) 0.0193(6) Uani 1 1 d . . .
H40A H 0.4893 0.7388 -0.1108 0.029 Uiso 1 1 calc R . .
H40B H 0.6426 0.7372 -0.0456 0.029 Uiso 1 1 calc R . .
H40C H 0.6252 0.8393 -0.1031 0.029 Uiso 1 1 calc R . .
C41 C 0.2201(3) 0.8514(2) -0.17587(15) 0.0177(5) Uani 1 1 d . . .
C42 C 0.1298(3) 0.8506(2) -0.12499(16) 0.0209(6) Uani 1 1 d . . .
H42 H 0.1445 0.9126 -0.0855 0.025 Uiso 1 1 calc R . .
C43 C 0.0173(3) 0.7583(3) -0.13215(18) 0.0263(6) Uani 1 1 d . . .
H43 H -0.0436 0.7566 -0.0967 0.032 Uiso 1 1 calc R . .
C44 C -0.0065(3) 0.6683(3) -0.19102(18) 0.0269(6) Uani 1 1 d . . .
H44 H -0.0830 0.6052 -0.1958 0.032 Uiso 1 1 calc R . .
C45 C 0.0826(4) 0.6719(3) -0.24256(19) 0.0300(7) Uani 1 1 d . . .
H45 H 0.0654 0.6115 -0.2835 0.036 Uiso 1 1 calc R . .
C46 C 0.1962(3) 0.7621(3) -0.23521(17) 0.0252(6) Uani 1 1 d . . .
H46 H 0.2576 0.7633 -0.2704 0.030 Uiso 1 1 calc R . .
C47 C 0.3218(3) 1.2040(2) -0.10033(16) 0.0195(6) Uani 1 1 d . . .
C48 C 0.1864(4) 1.2168(3) -0.14994(19) 0.0358(8) Uani 1 1 d . . .
H48 H 0.1083 1.1536 -0.1650 0.043 Uiso 1 1 calc R . .
C49 C 0.1674(4) 1.3270(4) -0.1777(2) 0.0467(11) Uani 1 1 d . . .
H49 H 0.0743 1.3384 -0.2110 0.056 Uiso 1 1 calc R . .
C50 C 0.2781(5) 1.4154(3) -0.1579(2) 0.0429(10) Uani 1 1 d . . .
H50 H 0.2627 1.4883 -0.1778 0.052 Uiso 1 1 calc R . .
C51 C 0.4132(5) 1.4026(3) -0.10951(19) 0.0381(8) Uani 1 1 d . . .
H51 H 0.4912 1.4660 -0.0960 0.046 Uiso 1 1 calc R . .
C52 C 0.4350(4) 1.2962(3) -0.08034(18) 0.0282(7) Uani 1 1 d . . .
H52 H 0.5283 1.2866 -0.0464 0.034 Uiso 1 1 calc R . .
C53 C 0.2112(3) 1.0058(2) 0.07410(15) 0.0166(5) Uani 1 1 d . . .
C54 C 0.1008(3) 0.9103(2) 0.06162(16) 0.0200(6) Uani 1 1 d . . .
H54 H 0.1281 0.8355 0.0712 0.024 Uiso 1 1 calc R . .
C55 C -0.0481(3) 0.9230(3) 0.03546(17) 0.0247(6) Uani 1 1 d . . .
H55 H -0.1221 0.8573 0.0278 0.030 Uiso 1 1 calc R . .
C56 C -0.0888(3) 1.0312(3) 0.02060(19) 0.0284(7) Uani 1 1 d . . .
H56 H -0.1906 1.0400 0.0017 0.034 Uiso 1 1 calc R . .
C57 C 0.0196(3) 1.1266(3) 0.03337(19) 0.0294(7) Uani 1 1 d . . .
H57 H -0.0086 1.2012 0.0239 0.035 Uiso 1 1 calc R . .
C58 C 0.1691(3) 1.1151(2) 0.05985(17) 0.0208(6) Uani 1 1 d . . .
H58 H 0.2425 1.1813 0.0682 0.025 Uiso 1 1 calc R . .
C59 C 0.5133(3) 1.1207(2) 0.14240(15) 0.0150(5) Uani 1 1 d . . .
C60 C 0.6074(3) 1.1777(2) 0.10201(16) 0.0171(5) Uani 1 1 d . . .
H60 H 0.6161 1.1424 0.0539 0.020 Uiso 1 1 calc R . .
C61 C 0.6879(3) 1.2849(2) 0.13183(17) 0.0211(6) Uani 1 1 d . . .
H61 H 0.7496 1.3235 0.1034 0.025 Uiso 1 1 calc R . .
C62 C 0.6794(3) 1.3366(3) 0.20239(17) 0.0224(6) Uani 1 1 d . . .
H62 H 0.7348 1.4104 0.2223 0.027 Uiso 1 1 calc R . .
C63 C 0.5894(3) 1.2799(3) 0.24424(17) 0.0240(6) Uani 1 1 d . . .
H63 H 0.5852 1.3144 0.2935 0.029 Uiso 1 1 calc R . .
C64 C 0.5054(3) 1.1727(2) 0.21432(16) 0.0200(6) Uani 1 1 d . . .
H64 H 0.4429 1.1350 0.2427 0.024 Uiso 1 1 calc R . .
C65 C 0.4145(3) 0.8901(2) 0.18301(15) 0.0169(5) Uani 1 1 d . . .
H65A H 0.4162 0.9388 0.2310 0.020 Uiso 1 1 calc R . .
H65B H 0.3254 0.8308 0.1711 0.020 Uiso 1 1 calc R . .
C66 C 0.5545(3) 0.8303(2) 0.19748(15) 0.0176(5) Uani 1 1 d . . .
H66A H 0.5504 0.7714 0.2356 0.021 Uiso 1 1 calc R . .
H66B H 0.6436 0.8882 0.2199 0.021 Uiso 1 1 calc R . .
C67 C 0.7442(3) 0.7069(2) 0.12765(15) 0.0165(5) Uani 1 1 d . . .
C68 C 0.8636(3) 0.7635(3) 0.18671(17) 0.0224(6) Uani 1 1 d . . .
H68 H 0.8505 0.8285 0.2177 0.027 Uiso 1 1 calc R . .
C69 C 1.0018(3) 0.7259(3) 0.20073(18) 0.0258(6) Uani 1 1 d . . .
H69 H 1.0820 0.7643 0.2420 0.031 Uiso 1 1 calc R . .
C70 C 1.0235(3) 0.6337(3) 0.15545(18) 0.0243(6) Uani 1 1 d . . .
H70 H 1.1188 0.6095 0.1643 0.029 Uiso 1 1 calc R . .
C71 C 0.9054(3) 0.5761(3) 0.09680(19) 0.0262(7) Uani 1 1 d . . .
H71 H 0.9198 0.5111 0.0662 0.031 Uiso 1 1 calc R . .
C72 C 0.7662(3) 0.6121(3) 0.08198(17) 0.0231(6) Uani 1 1 d . . .
H72 H 0.6863 0.5726 0.0411 0.028 Uiso 1 1 calc R . .
C73 C 0.4278(3) 0.6327(2) 0.08476(16) 0.0161(5) Uani 1 1 d . . .
C74 C 0.4397(3) 0.5425(2) 0.13411(18) 0.0226(6) Uani 1 1 d . . .
H74 H 0.5225 0.5471 0.1788 0.027 Uiso 1 1 calc R . .
C75 C 0.3316(3) 0.4466(3) 0.11814(19) 0.0258(7) Uani 1 1 d . . .
H75 H 0.3411 0.3853 0.1517 0.031 Uiso 1 1 calc R . .
C76 C 0.2098(3) 0.4392(3) 0.05381(19) 0.0257(6) Uani 1 1 d . . .
H76 H 0.1359 0.3731 0.0434 0.031 Uiso 1 1 calc R . .
C77 C 0.1955(3) 0.5285(3) 0.00435(17) 0.0234(6) Uani 1 1 d . . .
H77 H 0.1116 0.5237 -0.0398 0.028 Uiso 1 1 calc R . .
C78 C 0.3046(3) 0.6250(2) 0.01978(16) 0.0178(5) Uani 1 1 d . . .
H78 H 0.2951 0.6859 -0.0141 0.021 Uiso 1 1 calc R . .
C79 C 0.0242(4) 0.3503(3) 0.32850(19) 0.0322(7) Uani 1 1 d . . .
H79A H -0.0760 0.3045 0.3139 0.039 Uiso 1 1 calc R . .
H79B H 0.0920 0.3065 0.3648 0.039 Uiso 1 1 calc R . .
C80 C 0.7826(4) 0.2602(3) 0.8443(2) 0.0348(8) Uani 1 1 d . . .
H80A H 0.6867 0.2122 0.8413 0.042 Uiso 1 1 calc R . .
H80B H 0.8614 0.2095 0.8555 0.042 Uiso 1 1 calc R . .
