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#$Date: 2017-02-14 15:12:29 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062201.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_4062201
loop_
_publ_author_name
'Vicente, José'
'Abad, José-Antonio'
'Clemente, Rafael'
'López-Serrano, Joaquín'
'Ramírez de Arellano, M. Carmen'
'Jones, Peter G.'
'Bautista, Delia'
_publ_section_title
;
 Mercurated and Palladated Iminophosphoranes. Synthesis and Reactivity
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4248
_journal_page_last               4259
_journal_paper_doi               10.1021/om0303552
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C55 H50 Cl2 N2 O4 P2 Pd2'
_chemical_formula_weight         1148.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.91(3)
_cell_angle_beta                 91.32(3)
_cell_angle_gamma                111.29(3)
_cell_formula_units_Z            2
_cell_length_a                   10.802(2)
_cell_length_b                   11.848(2)
_cell_length_c                   21.500(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2531.7(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.507
_cod_database_code               4062201
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 0.73582(2) 0.479101(17) 0.340118(9) 0.02201(6) Uani 1 1 d . . .
Pd2 Pd 0.86361(2) 0.455653(18) 0.218475(9) 0.02287(7) Uani 1 1 d . . .
P1 P 0.75657(7) 0.73619(6) 0.40178(3) 0.02126(14) Uani 1 1 d . . .
P2 P 0.78207(7) 0.59003(7) 0.11887(3) 0.02602(16) Uani 1 1 d . . .
N1 N 0.8446(2) 0.65498(19) 0.38244(10) 0.0225(5) Uani 1 1 d . . .
N2 N 0.7344(2) 0.4670(2) 0.15037(10) 0.0293(5) Uani 1 1 d . . .
O1 O 1.00801(19) 0.44350(18) 0.27856(9) 0.0307(4) Uani 1 1 d . . .
O2 O 0.88653(19) 0.41339(17) 0.36247(9) 0.0283(4) Uani 1 1 d . . .
O3 O 0.6145(2) 0.30352(17) 0.30451(10) 0.0356(5) Uani 1 1 d . . .
O4 O 0.7444(2) 0.27145(17) 0.22949(9) 0.0306(4) Uani 1 1 d . . .
C1 C 0.5886(3) 0.5352(2) 0.32784(12) 0.0234(6) Uani 1 1 d . . .
C2 C 0.4705(3) 0.4692(3) 0.28897(13) 0.0324(7) Uani 1 1 d . . .
H2 H 0.4591 0.3918 0.2653 0.039 Uiso 1 1 calc R . .
C3 C 0.3708(3) 0.5161(3) 0.28501(15) 0.0404(8) Uani 1 1 d . . .
H3 H 0.2918 0.4702 0.2586 0.048 Uiso 1 1 calc R . .
C4 C 0.3842(3) 0.6287(3) 0.31892(16) 0.0429(8) Uani 1 1 d . . .
H4 H 0.3134 0.6580 0.3168 0.051 Uiso 1 1 calc R . .
C5 C 0.4992(3) 0.6976(3) 0.35554(14) 0.0341(7) Uani 1 1 d . . .
H5 H 0.5103 0.7761 0.3778 0.041 Uiso 1 1 calc R . .
C6 C 0.6001(3) 0.6506(2) 0.35962(12) 0.0251(6) Uani 1 1 d . . .
C7 C 0.9762(3) 0.6947(2) 0.41259(12) 0.0221(5) Uani 1 1 d . . .
C8 C 1.0815(3) 0.7881(3) 0.39403(13) 0.0311(6) Uani 1 1 d . . .
H8 H 1.0670 0.8259 0.3598 0.037 Uiso 1 1 calc R . .
C9 C 1.2085(3) 0.8278(3) 0.42446(14) 0.0379(7) Uani 1 1 d . . .
H9 H 1.2790 0.8929 0.4111 0.045 Uiso 1 1 calc R . .
C10 C 1.2336(3) 0.7735(3) 0.47417(13) 0.0350(7) Uani 1 1 d . . .
C11 C 1.1279(3) 0.6799(3) 0.49244(13) 0.0357(7) Uani 1 1 d . . .
H11 H 1.1428 0.6411 0.5261 0.043 Uiso 1 1 calc R . .
C12 C 1.0009(3) 0.6411(3) 0.46306(12) 0.0298(6) Uani 1 1 d . . .
H12 H 0.9300 0.5776 0.4773 0.036 Uiso 1 1 calc R . .
C13 C 0.9780(3) 0.6216(2) 0.20621(12) 0.0252(6) Uani 1 1 d . . .
C14 C 0.9350(3) 0.6814(3) 0.16316(13) 0.0282(6) Uani 1 1 d . . .
C15 C 1.0080(3) 0.8027(3) 0.15587(14) 0.0368(7) Uani 1 1 d . . .
H15 H 0.9752 0.8414 0.1272 0.044 Uiso 1 1 calc R . .
C16 C 1.1285(3) 0.8655(3) 0.19097(15) 0.0417(8) Uani 1 1 d . . .
H16 H 1.1793 0.9480 0.1866 0.050 Uiso 1 1 calc R . .
C17 C 1.1741(3) 0.8078(3) 0.23220(15) 0.0420(8) Uani 1 1 d . . .
H17 H 1.2580 0.8503 0.2554 0.050 Uiso 1 1 calc R . .
C18 C 1.1003(3) 0.6891(3) 0.24044(14) 0.0349(7) Uani 1 1 d . . .
H18 H 1.1334 0.6524 0.2701 0.042 Uiso 1 1 calc R . .
C19 C 0.6201(3) 0.3614(3) 0.12381(12) 0.0302(6) Uani 1 1 d . . .
C20 C 0.6350(3) 0.2521(3) 0.10036(13) 0.0365(7) Uani 1 1 d . . .
H20 H 0.7216 0.2487 0.1001 0.044 Uiso 1 1 calc R . .
C21 C 0.5253(4) 0.1485(3) 0.07741(14) 0.0448(8) Uani 1 1 d . . .
H21 H 0.5374 0.0743 0.0624 0.054 Uiso 1 1 calc R . .
C22 C 0.3979(4) 0.1506(3) 0.07581(14) 0.0488(9) Uani 1 1 d . . .
C23 C 0.3841(3) 0.2599(3) 0.09790(14) 0.0461(8) Uani 1 1 d . . .
H23 H 0.2980 0.2642 0.0960 0.055 Uiso 1 1 calc R . .
C24 C 0.4927(3) 0.3636(3) 0.12275(13) 0.0362(7) Uani 1 1 d . . .
H24 H 0.4798 0.4368 0.1392 0.043 Uiso 1 1 calc R . .
C31 C 0.7368(3) 0.7622(2) 0.48499(12) 0.0249(6) Uani 1 1 d D . .
C32 C 0.6238(3) 0.6852(3) 0.50929(14) 0.0342(7) Uani 1 1 d D . .
H32 H 0.5565 0.6220 0.4818 0.041 Uiso 1 1 calc R . .
C33 C 0.6095(3) 0.7005(3) 0.57330(15) 0.0440(8) Uani 1 1 d D . .
H33 H 0.5321 0.6484 0.5896 0.053 Uiso 1 1 calc R . .
C34 C 0.7069(3) 0.7907(3) 0.61319(14) 0.0433(8) Uani 1 1 d D . .
H34 H 0.6963 0.8013 0.6571 0.052 Uiso 1 1 calc R . .
C35 C 0.8198(3) 0.8660(3) 0.59035(14) 0.0405(8) Uani 1 1 d D . .
H35 H 0.8871 0.9279 0.6185 0.049 Uiso 1 1 calc R . .
C36 C 0.8360(3) 0.8521(3) 0.52630(13) 0.0326(7) Uani 1 1 d D . .
H36 H 0.9147 0.9038 0.5106 0.039 Uiso 1 1 calc R . .
C41 C 0.8131(3) 0.8823(2) 0.37375(12) 0.0234(6) Uani 1 1 d D . .
C42 C 0.7972(3) 0.9869(2) 0.40393(13) 0.0295(6) Uani 1 1 d D . .
H42 H 0.7694 0.9894 0.4455 0.035 Uiso 1 1 calc R . .
C43 C 0.8217(3) 1.0871(3) 0.37361(14) 0.0372(7) Uani 1 1 d D . .
H43 H 0.8106 1.1585 0.3944 0.045 Uiso 1 1 calc R . .
C44 C 0.8623(3) 1.0845(3) 0.31292(14) 0.0375(7) Uani 1 1 d D . .
H44 H 0.8785 1.1537 0.2921 0.045 Uiso 1 1 calc R . .
C45 C 0.8793(3) 0.9807(3) 0.28270(13) 0.0347(7) Uani 1 1 d D . .
H45 H 0.9075 0.9788 0.2412 0.042 Uiso 1 1 calc R . .
C46 C 0.8554(3) 0.8800(2) 0.31285(12) 0.0274(6) Uani 1 1 d D . .
H46 H 0.8677 0.8091 0.2921 0.033 Uiso 1 1 calc R . .
C51 C 0.6741(3) 0.6762(2) 0.12464(12) 0.0263(6) Uani 1 1 d D . .
C52 C 0.6249(3) 0.6974(3) 0.18309(13) 0.0327(7) Uani 1 1 d D . .
H52 H 0.6428 0.6609 0.2172 0.039 Uiso 1 1 calc R . .
C53 C 0.5509(3) 0.7708(3) 0.19126(14) 0.0388(7) Uani 1 1 d D . .
H53 H 0.5181 0.7849 0.2310 0.047 Uiso 1 1 calc R . .
C54 C 0.5241(3) 0.8241(3) 0.14185(14) 0.0395(7) Uani 1 1 d D . .
H54 H 0.4731 0.8748 0.1476 0.047 Uiso 1 1 calc R . .
C55 C 0.5716(3) 0.8035(3) 0.08442(14) 0.0398(7) Uani 1 1 d D . .
H55 H 0.5520 0.8392 0.0504 0.048 Uiso 1 1 calc R . .
C56 C 0.6474(3) 0.7314(3) 0.07555(13) 0.0329(7) Uani 1 1 d D . .
H56 H 0.6815 0.7195 0.0359 0.040 Uiso 1 1 calc R . .
C61 C 0.8085(3) 0.5658(3) 0.03587(13) 0.0297(6) Uani 1 1 d D . .
C62 C 0.9336(3) 0.6159(3) 0.01442(15) 0.0398(7) Uani 1 1 d D . .
H62 H 1.0069 0.6666 0.0433 0.048 Uiso 1 1 calc R . .
C63 C 0.9528(4) 0.5927(3) -0.04875(16) 0.0486(9) Uani 1 1 d D . .
H63 H 1.0390 0.6276 -0.0631 0.058 Uiso 1 1 calc R . .
C64 C 0.8468(4) 0.5189(3) -0.09097(16) 0.0479(9) Uani 1 1 d D . .
H64 H 0.8604 0.5021 -0.1342 0.058 Uiso 1 1 calc R . .
C65 C 0.7209(4) 0.4693(3) -0.07024(14) 0.0466(8) Uani 1 1 d D . .
H65 H 0.6476 0.4194 -0.0993 0.056 Uiso 1 1 calc R . .
C66 C 0.7017(3) 0.4925(3) -0.00688(13) 0.0387(7) Uani 1 1 d D . .
H66 H 0.6153 0.4581 0.0073 0.046 Uiso 1 1 calc R . .
C87 C 0.5554(4) 0.1039(3) 0.24887(17) 0.0490(9) Uani 1 1 d . . .
H87A H 0.4848 0.0928 0.2165 0.059 Uiso 1 1 calc R . .
H87B H 0.5155 0.0789 0.2876 0.059 Uiso 1 1 calc R . .
H87C H 0.6067 0.0536 0.2340 0.059 Uiso 1 1 calc R . .
C88 C 0.6471(3) 0.2378(3) 0.26191(13) 0.0317(7) Uani 1 1 d . . .
C89 C 1.3712(3) 0.8162(4) 0.50734(17) 0.0553(10) Uani 1 1 d . . .
H89A H 1.3656 0.7832 0.5470 0.066 Uiso 1 1 calc R . .
H89B H 1.4085 0.9060 0.5162 0.066 Uiso 1 1 calc R . .
H89C H 1.4288 0.7870 0.4804 0.066 Uiso 1 1 calc R . .
C99 C 0.2779(4) 0.0359(4) 0.05003(17) 0.0688(13) Uani 1 1 d . . .
H99A H 0.2698 0.0263 0.0039 0.083 Uiso 1 1 calc R . .
H99B H 0.1970 0.0435 0.0665 0.083 Uiso 1 1 calc R . .
H99C H 0.2897 -0.0359 0.0630 0.083 Uiso 1 1 calc R . .
C100 C 1.0965(3) 0.3950(3) 0.36818(14) 0.0346(7) Uani 1 1 d . . .
H10A H 1.1607 0.4727 0.3907 0.042 Uiso 1 1 calc R . .
H10B H 1.1419 0.3577 0.3376 0.042 Uiso 1 1 calc R . .
H10C H 1.0581 0.3393 0.3983 0.042 Uiso 1 1 calc R . .
C200 C 0.9869(3) 0.4189(2) 0.33405(12) 0.0248(6) Uani 1 1 d . . .
C500 C 1.0041(5) 0.7916(4) 0.83271(19) 0.0681(12) Uani 1 1 d . . .
H50A H 0.9715 0.7167 0.8527 0.082 Uiso 1 1 calc R . .
H50B H 1.0685 0.7820 0.8024 0.082 Uiso 1 1 calc R . .
Cl1 Cl 1.0838(2) 0.91363(15) 0.88893(9) 0.1315(7) Uani 1 1 d . . .
Cl2 Cl 0.86963(11) 0.80423(10) 0.79172(5) 0.0680(3) Uani 1 1 d . . .
