#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178758 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/12/4101216.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_4101216
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057704z
_journal_year                    2006
_chemical_formula_sum            'C31 H44 Cl N2 Pd'
_chemical_formula_weight         586.53
_chemical_name_common            '[Pd(IPr)(MeCH2CHCH2)Cl]'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1232(8)
_cell_length_b                   17.8619(14)
_cell_length_c                   16.4421(13)
_cell_measurement_temperature    396(2)
_cell_volume                     2973.0(4)
_diffrn_ambient_temperature      396(2)
_exptl_crystal_density_diffrn    1.310
_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               4101216
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 0.03166(11) 0.25323(8) 0.00014(6) 0.0351(3) Uani 1 1 d U . .
Cl1 Cl -0.1390(5) 0.2978(4) -0.0914(3) 0.0811(19) Uani 1 1 d U . .
N1 N -0.1090(13) 0.3071(9) 0.1556(8) 0.030(3) Uani 1 1 d U . .
C1 C -0.0667(12) 0.2484(12) 0.1070(7) 0.024(2) Uani 1 1 d U . .
Pd2 Pd 0.46066(12) 0.25383(16) -0.49905(7) 0.0595(5) Uani 1 1 d U . .
Cl2 Cl 0.6206(5) 0.2507(6) -0.6008(2) 0.0785(16) Uani 1 1 d U . .
N2 N -0.1102(13) 0.1891(9) 0.1446(9) 0.032(3) Uani 1 1 d U . .
C2 C -0.1665(18) 0.2844(13) 0.2251(11) 0.041(3) Uani 1 1 d U . .
H2 H -0.1994 0.3139 0.2670 0.049 Uiso 1 1 calc R . .
N3 N 0.6160(12) 0.3377(8) -0.3605(8) 0.029(2) Uani 1 1 d U . .
C3 C -0.1655(18) 0.2112(13) 0.2202(11) 0.039(3) Uani 1 1 d U . .
H3 H -0.1963 0.1787 0.2600 0.047 Uiso 1 1 calc R . .
N4 N 0.6162(13) 0.2186(8) -0.3478(8) 0.038(3) Uani 1 1 d U . .
C4 C -0.108(2) 0.3907(12) 0.1307(13) 0.048(3) Uani 1 1 d U . .
C5 C -0.205(2) 0.4234(13) 0.0839(15) 0.072(4) Uani 1 1 d U . .
C6 C -0.188(3) 0.4975(15) 0.0612(15) 0.079(5) Uani 1 1 d U . .
H6 H -0.2480 0.5212 0.0270 0.095 Uiso 1 1 calc R . .
C7 C -0.080(3) 0.5344(16) 0.0900(17) 0.090(5) Uani 1 1 d U . .
H7 H -0.0717 0.5844 0.0755 0.108 Uiso 1 1 calc R . .
C8 C 0.014(3) 0.5053(15) 0.1374(16) 0.079(5) Uani 1 1 d U . .
H8 H 0.0843 0.5316 0.1600 0.095 Uiso 1 1 calc R . .
C9 C -0.009(2) 0.4358(15) 0.1464(16) 0.068(4) Uani 1 1 d U . .
C10 C 0.103(2) 0.4144(17) 0.1992(15) 0.087(5) Uani 1 1 d U . .
H10 H 0.1139 0.3599 0.2010 0.105 Uiso 1 1 calc R . .
C11 C 0.051(3) 0.4466(17) 0.2860(15) 0.112(7) Uani 1 1 d U . .
H11A H 0.0904 0.4184 0.3295 0.169 Uiso 1 1 calc R . .
H11B H -0.0434 0.4421 0.2885 0.169 Uiso 1 1 calc R . .
H11C H 0.0755 0.4983 0.2911 0.169 Uiso 1 1 calc R . .
C12 C 0.230(2) 0.4525(18) 0.1868(18) 0.114(7) Uani 1 1 d U . .
H12A H 0.2819 0.4244 0.1490 0.171 Uiso 1 1 calc R . .
H12B H 0.2760 0.4561 0.2378 0.171 Uiso 1 1 calc R . .
H12C H 0.2142 0.5018 0.1657 0.171 Uiso 1 1 calc R . .
C13 C -0.328(2) 0.3742(14) 0.0741(15) 0.085(5) Uiso 1 1 d U . .
H13 H -0.2996 0.3219 0.0702 0.101 Uiso 1 1 calc R . .
C14 C -0.428(2) 0.3808(15) 0.1458(18) 0.112(7) Uani 1 1 d U . .
H14A H -0.3935 0.3553 0.1927 0.169 Uiso 1 1 calc R . .
H14B H -0.5108 0.3586 0.1302 0.169 Uiso 1 1 calc R . .
H14C H -0.4416 0.4327 0.1587 0.169 Uiso 1 1 calc R . .
C15 C -0.403(3) 0.3964(19) -0.010(2) 0.149(11) Uiso 1 1 d U . .
H15A H -0.3406 0.4170 -0.0478 0.224 Uiso 1 1 calc R . .
H15B H -0.4705 0.4329 0.0007 0.224 Uiso 1 1 calc R . .
H15C H -0.4430 0.3525 -0.0336 0.224 Uiso 1 1 calc R . .
C16 C -0.0970(19) 0.1165(11) 0.1205(13) 0.045(3) Uani 1 1 d U . .
C17 C -0.207(2) 0.0975(13) 0.0690(14) 0.064(5) Uiso 1 1 d U . .
C18 C -0.211(2) 0.0235(11) 0.0357(15) 0.071(5) Uani 1 1 d U . .
H18 H -0.2750 0.0089 -0.0020 0.085 Uiso 1 1 calc R . .
C19 C -0.116(2) -0.0238(13) 0.0627(16) 0.078(5) Uani 1 1 d U . .
H19 H -0.1208 -0.0723 0.0424 0.093 Uiso 1 1 calc R . .
C20 C -0.014(3) -0.0100(13) 0.1163(15) 0.070(5) Uani 1 1 d U . .
H20 H 0.0437 -0.0484 0.1302 0.084 Uiso 1 1 calc R . .
C21 C 0.006(2) 0.0688(13) 0.1535(14) 0.057(4) Uani 1 1 d U . .
C22 C 0.114(2) 0.1054(14) 0.2119(12) 0.067(4) Uani 1 1 d U . .
H22 H 0.0961 0.1591 0.2166 0.080 Uiso 1 1 calc R . .
C23 C 0.127(3) 0.0733(17) 0.2952(13) 0.112(7) Uani 1 1 d U . .
H23A H 0.0480 0.0838 0.3254 0.168 Uiso 1 1 calc R . .
H23B H 0.2014 0.0953 0.3224 0.168 Uiso 1 1 calc R . .
H23C H 0.1390 0.0201 0.2916 0.168 Uiso 1 1 calc R . .
C24 C 0.257(2) 0.0949(17) 0.1699(14) 0.097(7) Uani 1 1 d U . .
H24A H 0.3248 0.1022 0.2098 0.145 Uiso 1 1 calc R . .
H24B H 0.2664 0.1309 0.1270 0.145 Uiso 1 1 calc R . .
H24C H 0.2631 0.0452 0.1479 0.145 Uiso 1 1 calc R . .
C25 C -0.310(2) 0.1517(13) 0.0312(13) 0.066(5) Uiso 1 1 d U . .
H25 H -0.2730 0.2023 0.0338 0.079 Uiso 1 1 calc R . .
C26 C -0.423(2) 0.1486(14) 0.0892(14) 0.085(7) Uiso 1 1 d U . .
H26A H -0.4657 0.1965 0.0907 0.128 Uiso 1 1 calc R . .
H26B H -0.3899 0.1364 0.1425 0.128 Uiso 1 1 calc R . .
H26C H -0.4843 0.1111 0.0717 0.128 Uiso 1 1 calc R . .
C27 C -0.352(2) 0.1367(13) -0.0595(13) 0.077(7) Uiso 1 1 d U . .
H27A H -0.3930 0.0885 -0.0635 0.116 Uiso 1 1 calc R . .
H27B H -0.2746 0.1377 -0.0933 0.116 Uiso 1 1 calc R . .
H27C H -0.4125 0.1747 -0.0770 0.116 Uiso 1 1 calc R . .
C28 C 0.2150(16) 0.2818(11) 0.0467(12) 0.061(5) Uani 1 1 d U . .
H28A H 0.2357 0.3348 0.0479 0.074 Uiso 1 1 calc R . .
H28B H 0.2427 0.2555 0.0955 0.074 Uiso 1 1 calc R . .
C29 C 0.2374(15) 0.2440(15) -0.0289(10) 0.059(4) Uani 1 1 d U . .
H29 H 0.3064 0.2097 -0.0279 0.071 Uiso 1 1 calc R . .
C30 C 0.1763(15) 0.2500(15) -0.0995(9) 0.052(3) Uani 1 1 d U . .
H30A H 0.0842 0.2503 -0.0835 0.062 Uiso 1 1 calc R . .
H30B H 0.1902 0.2008 -0.1230 0.062 Uiso 1 1 calc R . .
C31 C 0.174(2) 0.3001(12) -0.1748(11) 0.077(6) Uani 1 1 d U . .
H31A H 0.1998 0.3501 -0.1597 0.115 Uiso 1 1 calc R . .
H31B H 0.0871 0.3008 -0.1977 0.115 Uiso 1 1 calc R . .
H31C H 0.2355 0.2810 -0.2142 0.115 Uiso 1 1 calc R . .
C32 C 0.5795(14) 0.2709(9) -0.3982(9) 0.034(3) Uani 1 1 d U . .
C33 C 0.6852(16) 0.3228(10) -0.2837(10) 0.041(3) Uani 1 1 d U . .
H33 H 0.7204 0.3569 -0.2467 0.049 Uiso 1 1 calc R . .
C34 C 0.6849(13) 0.2476(13) -0.2803(8) 0.035(3) Uani 1 1 d U . .
H34 H 0.7241 0.2191 -0.2394 0.042 Uiso 1 1 calc R . .
C35 C 0.6044(16) 0.4103(11) -0.3886(10) 0.040(3) Uani 1 1 d U . .
C36 C 0.5107(18) 0.4638(11) -0.3619(11) 0.038(3) Uani 1 1 d U . .
C37 C 0.509(2) 0.5293(11) -0.3921(11) 0.049(4) Uani 1 1 d U . .
H37 H 0.4430 0.5619 -0.3751 0.059 Uiso 1 1 calc R . .
C38 C 0.6005(18) 0.5560(11) -0.4498(11) 0.049(4) Uani 1 1 d U . .
H38 H 0.5961 0.6050 -0.4688 0.059 Uiso 1 1 calc R . .
C39 C 0.696(2) 0.5081(11) -0.4772(12) 0.055(3) Uani 1 1 d U . .
H39 H 0.7549 0.5236 -0.5169 0.066 Uiso 1 1 calc R . .
C40 C 0.7040(19) 0.4356(11) -0.4451(12) 0.049(3) Uani 1 1 d U . .
C41 C 0.812(2) 0.3813(14) -0.4725(16) 0.074(4) Uani 1 1 d U . .
H41 H 0.7791 0.3300 -0.4671 0.089 Uiso 1 1 calc R . .
C42 C 0.940(2) 0.3901(15) -0.4166(18) 0.102(7) Uani 1 1 d U . .
H42A H 1.0023 0.3516 -0.4298 0.154 Uiso 1 1 calc R . .
H42B H 0.9152 0.3858 -0.3605 0.154 Uiso 1 1 calc R . .
H42C H 0.9790 0.4383 -0.4259 0.154 Uiso 1 1 calc R . .
C43 C 0.849(2) 0.3938(12) -0.5574(16) 0.084(6) Uani 1 1 d U . .
H43A H 0.8590 0.4466 -0.5669 0.125 Uiso 1 1 calc R . .
H43B H 0.7814 0.3743 -0.5925 0.125 Uiso 1 1 calc R . .
H43C H 0.9311 0.3689 -0.5684 0.125 Uiso 1 1 calc R . .
C44 C 0.4097(17) 0.4334(12) -0.3017(11) 0.052(4) Uani 1 1 d U . .
H44 H 0.4139 0.3786 -0.2991 0.062 Uiso 1 1 calc R . .
C45 C 0.443(2) 0.4680(13) -0.2185(11) 0.073(5) Uani 1 1 d U . .
H45A H 0.4923 0.4325 -0.1865 0.110 Uiso 1 1 calc R . .
H45B H 0.3632 0.4808 -0.1908 0.110 Uiso 1 1 calc R . .
H45C H 0.4956 0.5122 -0.2262 0.110 Uiso 1 1 calc R . .
C46 C 0.2624(18) 0.4608(13) -0.3228(14) 0.072(5) Uani 1 1 d U . .
H46A H 0.2585 0.5144 -0.3203 0.109 Uiso 1 1 calc R . .
H46B H 0.2019 0.4399 -0.2841 0.109 Uiso 1 1 calc R . .
H46C H 0.2388 0.4444 -0.3765 0.109 Uiso 1 1 calc R . .
C47 C 0.612(2) 0.1435(11) -0.3651(12) 0.043(3) Uani 1 1 d U . .
C48 C 0.5015(17) 0.0976(11) -0.3336(11) 0.048(3) Uani 1 1 d U . .
C49 C 0.490(2) 0.0256(13) -0.3511(14) 0.061(4) Uani 1 1 d U . .
H49 H 0.4169 -0.0001 -0.3314 0.074 Uiso 1 1 calc R . .
C50 C 0.583(2) -0.0145(13) -0.3983(13) 0.067(4) Uani 1 1 d U . .
H50 H 0.5746 -0.0657 -0.4068 0.080 Uiso 1 1 calc R . .
C51 C 0.6937(19) 0.0287(11) -0.4337(13) 0.057(4) Uani 1 1 d U . .
H51 H 0.7555 0.0077 -0.4685 0.068 Uiso 1 1 calc R . .
C52 C 0.6971(18) 0.1031(10) -0.4103(12) 0.047(3) Uani 1 1 d U . .
C53 C 0.830(2) 0.1443(15) -0.4477(16) 0.085(6) Uani 1 1 d U . .
H53 H 0.7990 0.1959 -0.4540 0.102 Uiso 1 1 calc R . .
C54 C 0.934(2) 0.1539(14) -0.3832(16) 0.090(7) Uani 1 1 d U . .
H54A H 0.9645 0.1057 -0.3655 0.135 Uiso 1 1 calc R . .
H54B H 0.8974 0.1805 -0.3379 0.135 Uiso 1 1 calc R . .
H54C H 1.0070 0.1818 -0.4049 0.135 Uiso 1 1 calc R . .
C55 C 0.876(3) 0.1274(18) -0.5323(19) 0.119(9) Uiso 1 1 d U . .
H55A H 0.9413 0.1636 -0.5482 0.179 Uiso 1 1 calc R . .
H55B H 0.8024 0.1297 -0.5691 0.179 Uiso 1 1 calc R . .
H55C H 0.9142 0.0782 -0.5338 0.179 Uiso 1 1 calc R . .
C56 C 0.4004(18) 0.1338(13) -0.2764(11) 0.063(4) Uani 1 1 d U . .
H56 H 0.3996 0.1872 -0.2902 0.076 Uiso 1 1 calc R . .
C57 C 0.259(2) 0.1057(15) -0.2921(15) 0.089(6) Uani 1 1 d U . .
H57A H 0.2231 0.1308 -0.3388 0.134 Uiso 1 1 calc R . .
H57B H 0.2055 0.1161 -0.2455 0.134 Uiso 1 1 calc R . .
H57C H 0.2609 0.0527 -0.3018 0.134 Uiso 1 1 calc R . .
C58 C 0.438(2) 0.1299(15) -0.1899(12) 0.089(6) Uani 1 1 d U . .
H58A H 0.4341 0.0789 -0.1717 0.133 Uiso 1 1 calc R . .
H58B H 0.3791 0.1600 -0.1583 0.133 Uiso 1 1 calc R . .
H58C H 0.5270 0.1483 -0.1832 0.133 Uiso 1 1 calc R . .
C59 C 0.2780(17) 0.2289(10) -0.4391(12) 0.061(4) Uani 1 1 d U . .
H59A H 0.2426 0.1788 -0.4460 0.073 Uiso 1 1 calc R . .
H59B H 0.2658 0.2495 -0.3851 0.073 Uiso 1 1 calc R . .
C60 C 0.2618(19) 0.2877(14) -0.5175(13) 0.079(4) Uani 1 1 d U . .
H60 H 0.2287 0.3357 -0.5096 0.095 Uiso 1 1 calc R . .
C61 C 0.294(2) 0.2670(16) -0.5851(11) 0.092(5) Uani 1 1 d U . .
H61A H 0.2483 0.2193 -0.5867 0.110 Uiso 1 1 calc R . .
H61B H 0.3852 0.2537 -0.5740 0.110 Uiso 1 1 calc R . .
C62 C 0.303(2) 0.2806(17) -0.6674(13) 0.127(8) Uani 1 1 d U . .
H62A H 0.3295 0.2357 -0.6948 0.190 Uiso 1 1 calc R . .
H62B H 0.3665 0.3193 -0.6769 0.190 Uiso 1 1 calc R . .
H62C H 0.2180 0.2963 -0.6878 0.190 Uiso 1 1 calc R . .
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 2.027(12) . ?
Pd1 C28 2.068(17) . ?
Pd1 C29 2.145(15) . ?
Pd1 C30 2.203(15) . ?
Pd1 Cl1 2.420(5) . ?
N1 C2 1.35(2) . ?
N1 C1 1.39(2) . ?
N1 C4 1.55(3) . ?
C1 N2 1.30(2) . ?
Pd2 C32 2.066(15) . ?
Pd2 C60 2.122(18) . ?
Pd2 C59 2.147(18) . ?
Pd2 C61 2.209(16) . ?
Pd2 Cl2 2.335(4) . ?
N2 C16 1.36(2) . ?
N2 C3 1.42(2) . ?
C2 C3 1.309(19) . ?
N3 C35 1.38(2) . ?
N3 C32 1.39(2) . ?
N3 C33 1.47(2) . ?
N4 C32 1.301(18) . ?
N4 C47 1.37(2) . ?
N4 C34 1.406(19) . ?
C4 C9 1.32(3) . ?
C4 C5 1.37(3) . ?
C5 C6 1.39(3) . ?
C5 C13 1.53(3) . ?
C6 C7 1.35(3) . ?
C7 C8 1.33(3) . ?
C8 C9 1.27(3) . ?
C9 C10 1.47(3) . ?
C10 C12 1.47(3) . ?
C10 C11 1.63(3) . ?
C13 C14 1.56(3) . ?
C13 C15 1.63(4) . ?
C16 C17 1.43(3) . ?
C16 C21 1.45(3) . ?
C17 C18 1.43(3) . ?
C17 C25 1.55(3) . ?
C18 C19 1.35(3) . ?
C19 C20 1.38(3) . ?
C20 C21 1.55(3) . ?
C21 C22 1.60(3) . ?
C22 C23 1.49(3) . ?
C22 C24 1.61(3) . ?
C25 C26 1.49(3) . ?
C25 C27 1.57(3) . ?
C28 C29 1.43(2) . ?
C29 C30 1.32(2) . ?
C30 C31 1.53(3) . ?
C33 C34 1.35(3) . ?
C35 C36 1.42(2) . ?
C35 C40 1.45(3) . ?
C36 C37 1.27(2) . ?
C36 C44 1.53(3) . ?
C37 C38 1.41(3) . ?
C38 C39 1.37(2) . ?
C39 C40 1.40(3) . ?
C40 C41 1.53(3) . ?
C41 C42 1.59(3) . ?
C41 C43 1.46(3) . ?
C44 C45 1.54(3) . ?
C44 C46 1.60(3) . ?
C47 C52 1.35(2) . ?
C47 C48 1.48(3) . ?
C48 C49 1.32(3) . ?
C48 C56 1.54(3) . ?
C49 C50 1.42(3) . ?
C50 C51 1.48(3) . ?
C51 C52 1.38(3) . ?
C52 C53 1.66(3) . ?
C53 C55 1.50(4) . ?
C53 C54 1.50(3) . ?
C56 C58 1.47(3) . ?
C56 C57 1.53(3) . ?
C59 C60 1.67(3) . ?
C60 C61 1.22(2) . ?
C61 C62 1.38(3) . ?
