#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:19:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178381 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/03/4020387.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_4020387
loop_
_publ_author_name
'Ke Yuan'
'Ting Ke Zhang'
'Xue Long Hou'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6085
_journal_page_last               6088
_journal_paper_doi               10.1021/jo050491b
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C16 H21 Br Cl3 N O Pd'
_chemical_formula_weight         536.00
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.106(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.013(2)
_cell_length_b                   13.884(2)
_cell_length_c                   12.1079(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2037.9(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.747
_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      'C 2'
_cod_database_code               4020387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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
Pd Pd 0.97221(5) 0.55993(4) 0.11869(6) 0.0456(2) Uani 1 1 d . . .
Br Br 0.85896(8) 0.61669(8) -0.10215(10) 0.0589(3) Uani 1 1 d . . .
Cl1 Cl 0.5832(5) 0.3244(4) 0.8542(7) 0.136(2) Uani 1 1 d D . .
Cl2 Cl 0.5575(5) 0.4867(5) 0.6911(9) 0.202(4) Uani 1 1 d . . .
Cl3 Cl 0.7318(5) 0.3457(4) 0.7626(6) 0.1317(18) Uani 1 1 d . . .
N1 N 1.0628(6) 0.4950(7) 0.2913(7) 0.0527(19) Uani 1 1 d . . .
O1 O 1.1118(6) 0.3769(5) 0.4263(7) 0.0619(19) Uani 1 1 d . . .
C1 C 0.8407(8) 0.5194(7) 0.1303(9) 0.047(2) Uani 1 1 d . . .
C2 C 0.7569(8) 0.5872(8) 0.0941(10) 0.059(3) Uani 1 1 d . . .
H1 H 0.7652 0.6481 0.0680 0.071 Uiso 1 1 calc R . .
C3 C 0.6618(9) 0.5656(14) 0.0961(12) 0.087(4) Uani 1 1 d . . .
H2 H 0.6052 0.6105 0.0695 0.105 Uiso 1 1 calc R . .
C4 C 0.6531(10) 0.4791(14) 0.1372(14) 0.092(5) Uani 1 1 d . . .
H3 H 0.5884 0.4647 0.1374 0.111 Uiso 1 1 calc R . .
C5 C 0.7371(9) 0.4066(9) 0.1811(11) 0.067(3) Uani 1 1 d . . .
H4 H 0.7277 0.3473 0.2101 0.080 Uiso 1 1 calc R . .
C6 C 0.8369(9) 0.4286(9) 0.1788(9) 0.059(3) Uani 1 1 d . . .
C7 C 0.9324(8) 0.3590(7) 0.2313(10) 0.053(2) Uani 1 1 d . . .
C8 C 1.0366(8) 0.4195(7) 0.3168(10) 0.051(2) Uani 1 1 d . . .
C9 C 1.2056(10) 0.4383(11) 0.4847(12) 0.079(3) Uani 1 1 d . . .
H5 H 1.2700 0.4066 0.4916 0.094 Uiso 1 1 calc R . .
H6 H 1.2214 0.4579 0.5691 0.094 Uiso 1 1 calc R . .
C10 C 1.1716(9) 0.5242(8) 0.3944(10) 0.059(3) Uani 1 1 d D . .
C11 C 1.1726(11) 0.6189(10) 0.4542(17) 0.097(5) Uani 1 1 d D . .
C12 C 1.087(3) 0.6135(17) 0.490(3) 0.227(19) Uani 1 1 d D . .
H10 H 1.0152 0.6175 0.4144 0.340 Uiso 1 1 calc R . .
H11 H 1.0955 0.6660 0.5459 0.340 Uiso 1 1 calc R . .
H9 H 1.0930 0.5536 0.5326 0.340 Uiso 1 1 calc R . .
C13 C 1.2913(13) 0.6484(12) 0.5623(17) 0.110(6) Uani 1 1 d . . .
H14 H 1.2891 0.6663 0.6375 0.164 Uiso 1 1 calc R . .
H13 H 1.3169 0.7020 0.5340 0.164 Uiso 1 1 calc R . .
H12 H 1.3406 0.5949 0.5814 0.164 Uiso 1 1 calc R . .
C14 C 0.9220(12) 0.2751(12) 0.3103(13) 0.098(5) Uani 1 1 d . . .
H15 H 0.9137 0.3012 0.3784 0.146 Uiso 1 1 calc R . .
H17 H 0.9872 0.2359 0.3453 0.146 Uiso 1 1 calc R . .
H16 H 0.8588 0.2365 0.2558 0.146 Uiso 1 1 calc R . .
C15 C 0.9470(11) 0.3132(8) 0.1231(11) 0.068(3) Uani 1 1 d . . .
H18 H 0.8878 0.2688 0.0751 0.103 Uiso 1 1 calc R . .
H19 H 1.0161 0.2796 0.1601 0.103 Uiso 1 1 calc R . .
H20 H 0.9460 0.3630 0.0675 0.103 Uiso 1 1 calc R . .
C16 C 0.6422(15) 0.4049(10) 0.8073(14) 0.094(5) Uani 1 1 d D . .
H7 H 1.221(10) 0.512(12) 0.361(13) 0.113 Uiso 1 1 d D . .
H8 H 1.142(5) 0.6663(19) 0.385(5) 0.113 Uiso 1 1 d D . .
H21 H 0.686(9) 0.448(9) 0.881(4) 0.113 Uiso 1 1 d D . .
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
Pd C1 1.997(9) . ?
Pd N1 2.032(8) . ?
Pd Br 2.4561(12) . ?
Pd Br 2.5948(12) 2_755 ?
Br Pd 2.5948(12) 2_755 ?
Cl1 C16 1.650(19) . ?
Cl2 C16 1.733(14) . ?
Cl3 C16 1.797(17) . ?
N1 C8 1.203(13) . ?
N1 C10 1.463(13) . ?
O1 C8 1.347(12) . ?
O1 C9 1.422(15) . ?
C1 C2 1.393(13) . ?
C1 C6 1.403(15) . ?
C2 C3 1.378(16) . ?
C2 H1 0.9300 . ?
C3 C4 1.33(2) . ?
C3 H2 0.9300 . ?
C4 C5 1.434(19) . ?
C4 H3 0.9300 . ?
C5 C6 1.446(15) . ?
C5 H4 0.9300 . ?
C6 C7 1.508(16) . ?
C7 C8 1.546(12) . ?
C7 C15 1.559(16) . ?
C7 C14 1.559(16) . ?
C9 C10 1.524(18) . ?
C9 H5 0.9700 . ?
C9 H6 0.9700 . ?
C10 C11 1.498(17) . ?
C10 H7 0.97(2) . ?
C11 C12 1.471(17) . ?
C11 C13 1.57(2) . ?
C11 H8 0.98(2) . ?
C12 H10 0.9601 . ?
C12 H11 0.9601 . ?
C12 H9 0.9601 . ?
C13 H14 0.9600 . ?
C13 H13 0.9600 . ?
C13 H12 0.9600 . ?
C14 H15 0.9600 . ?
C14 H17 0.9600 . ?
C14 H16 0.9600 . ?
C15 H18 0.9600 . ?
C15 H19 0.9600 . ?
C15 H20 0.9600 . ?
C16 H21 0.99(6) . ?
