#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180107 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100550.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_7100550
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b510910h
_journal_year                    2005
_chemical_formula_moiety         'C34 H28 Cl2 N2 Pd'
_chemical_formula_sum            'C34 H28 Cl2 N2 Pd'
_chemical_formula_weight         641.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.923(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.376(3)
_cell_length_b                   14.977(6)
_cell_length_c                   22.767(9)
_cell_measurement_temperature    193.1
_cell_volume                     2849.4(19)
_exptl_crystal_density_diffrn    1.496
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100550
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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(1) Pd 0.52049(3) 0.19131(2) 0.729700(10) 0.03037(6) Uani 1.00 1 d . . .
Cl(1) Cl 0.3865(1) 0.25705(8) 0.80210(4) 0.0576(3) Uani 1.00 1 d . . .
Cl(2) Cl 0.43170(12) 0.29503(6) 0.66120(4) 0.0452(2) Uani 1.00 1 d . . .
N(1) N 0.5931(4) 0.0991(2) 0.79399(12) 0.0344(7) Uani 1.00 1 d . . .
N(2) N 0.6411(3) 0.1340(2) 0.66253(11) 0.0300(6) Uani 1.00 1 d . . .
C(1) C 0.5900(4) 0.0072(2) 0.7742(1) 0.0328(8) Uani 1.00 1 d . . .
C(2) C 0.7045(4) -0.0263(2) 0.7380(1) 0.0331(8) Uani 1.00 1 d . . .
C(3) C 0.6960(5) -0.1171(2) 0.7235(2) 0.0424(10) Uani 1.00 1 d . . .
C(4) C 0.5753(6) -0.1708(3) 0.7416(2) 0.0516(12) Uani 1.00 1 d . . .
C(5) C 0.4594(5) -0.1356(3) 0.7749(2) 0.0497(11) Uani 1.00 1 d . . .
C(6) C 0.4687(4) -0.0473(3) 0.7920(2) 0.0406(9) Uani 1.00 1 d . . .
C(7) C 0.8036(4) 0.1042(2) 0.67878(13) 0.0291(7) Uani 1.00 1 d . . .
C(8) C 0.8340(4) 0.0288(2) 0.7144(1) 0.0327(8) Uani 1.00 1 d . . .
C(9) C 0.9935(5) 0.0022(3) 0.7250(2) 0.0441(10) Uani 1.00 1 d . . .
C(10) C 1.1168(5) 0.0503(3) 0.7034(2) 0.0530(12) Uani 1.00 1 d . . .
C(11) C 1.0844(5) 0.1260(3) 0.6703(2) 0.0506(11) Uani 1.00 1 d . . .
C(12) C 0.9279(4) 0.1519(3) 0.6572(2) 0.0391(9) Uani 1.00 1 d . . .
C(13) C 0.7403(5) 0.1252(3) 0.8321(2) 0.0415(9) Uani 1.00 1 d . . .
C(14) C 0.7608(5) 0.0705(3) 0.8878(2) 0.0416(9) Uani 1.00 1 d . . .
C(15) C 0.8495(6) -0.0066(3) 0.8877(2) 0.0520(12) Uani 1.00 1 d . . .
C(16) C 0.8692(7) -0.0610(3) 0.9375(2) 0.064(1) Uani 1.00 1 d . . .
C(17) C 0.8049(7) -0.0374(4) 0.9882(2) 0.064(1) Uani 1.00 1 d . . .
C(18) C 0.7157(6) 0.0421(3) 0.9914(2) 0.0510(11) Uani 1.00 1 d . . .
C(19) C 0.6516(7) 0.0682(4) 1.0448(2) 0.069(2) Uani 1.00 1 d . . .
C(20) C 0.5623(7) 0.1427(4) 1.0473(2) 0.075(2) Uani 1.00 1 d . . .
C(21) C 0.5289(6) 0.1947(4) 0.9970(2) 0.065(2) Uani 1.00 1 d . . .
C(22) C 0.5902(6) 0.1727(3) 0.9445(2) 0.0511(12) Uani 1.00 1 d . . .
C(23) C 0.6877(5) 0.0960(3) 0.9403(2) 0.0403(9) Uani 1.00 1 d . . .
C(24) C 0.5437(4) 0.0695(3) 0.6237(2) 0.0365(8) Uani 1.00 1 d . . .
C(25) C 0.6270(4) 0.0454(3) 0.5691(2) 0.0363(8) Uani 1.00 1 d . . .
C(26) C 0.7094(5) -0.0334(3) 0.5675(2) 0.0462(10) Uani 1.00 1 d . . .
C(27) C 0.7942(5) -0.0569(4) 0.5186(2) 0.0592(13) Uani 1.00 1 d . . .
C(28) C 0.7955(5) -0.0011(4) 0.4716(2) 0.060(1) Uani 1.00 1 d . . .
C(29) C 0.7116(5) 0.0800(3) 0.4703(2) 0.0472(10) Uani 1.00 1 d . . .
C(30) C 0.7070(7) 0.1377(4) 0.4210(2) 0.067(2) Uani 1.00 1 d . . .
C(31) C 0.6213(7) 0.2142(4) 0.4196(2) 0.073(2) Uani 1.00 1 d . . .
C(32) C 0.5367(6) 0.2388(3) 0.4680(2) 0.061(1) Uani 1.00 1 d . . .
C(33) C 0.5390(5) 0.1861(3) 0.5172(2) 0.0464(10) Uani 1.00 1 d . . .
C(34) C 0.6254(4) 0.1050(3) 0.5202(2) 0.0392(9) Uani 1.00 1 d . . .
H(1) H 0.7761(5) -0.1424(2) 0.7010(2) 0.051(1) Uiso 1.00 1 c . . .
H(2) H 0.5704(6) -0.2320(3) 0.7306(2) 0.062(2) Uiso 1.00 1 c . . .
H(3) H 0.3741(5) -0.1720(3) 0.7864(2) 0.060(2) Uiso 1.00 1 c . . .
H(4) H 0.3916(4) -0.0232(3) 0.8163(2) 0.049(1) Uiso 1.00 1 c . . .
H(5) H 1.0169(5) -0.0496(3) 0.7481(2) 0.053(1) Uiso 1.00 1 c . . .
H(6) H 1.2244(5) 0.0309(3) 0.7105(2) 0.064(2) Uiso 1.00 1 c . . .
H(7) H 1.1695(5) 0.1611(3) 0.6571(2) 0.061(2) Uiso 1.00 1 c . . .
H(8) H 0.9050(4) 0.2026(3) 0.6329(2) 0.047(1) Uiso 1.00 1 c . . .
H(9) H 0.5103(4) 0.1012(2) 0.82045(12) 0.0417(12) Uiso 1.00 1 c . . .
H(10) H 0.6561(3) 0.1828(2) 0.63679(11) 0.0364(12) Uiso 1.00 1 c . . .
H(11) H 0.8316(5) 0.1176(3) 0.8101(2) 0.050(1) Uiso 1.00 1 c . . .
H(12) H 0.7311(5) 0.1862(3) 0.8428(2) 0.050(1) Uiso 1.00 1 c . . .
H(13) H 0.5282(4) 0.0165(3) 0.6455(2) 0.0438(13) Uiso 1.00 1 c . . .
H(14) H 0.4429(4) 0.0955(3) 0.6123(2) 0.0437(13) Uiso 1.00 1 c . . .
H(15) H 0.8999(6) -0.0225(3) 0.8530(2) 0.062(2) Uiso 1.00 1 c . . .
H(16) H 0.9266(7) -0.1155(3) 0.9357(2) 0.076(2) Uiso 1.00 1 c . . .
H(17) H 0.8189(7) -0.0744(4) 1.0220(2) 0.076(2) Uiso 1.00 1 c . . .
H(18) H 0.6700(7) 0.0318(4) 1.0788(2) 0.083(2) Uiso 1.00 1 c . . .
H(19) H 0.5243(7) 0.1611(4) 1.0838(2) 0.091(2) Uiso 1.00 1 c . . .
H(20) H 0.4613(6) 0.2454(4) 0.9989(2) 0.079(2) Uiso 1.00 1 c . . .
H(21) H 0.5684(6) 0.2092(3) 0.9108(2) 0.061(2) Uiso 1.00 1 c . . .
H(22) H 0.7092(5) -0.0729(3) 0.6002(2) 0.055(2) Uiso 1.00 1 c . . .
H(23) H 0.8498(5) -0.1121(4) 0.5179(2) 0.071(2) Uiso 1.00 1 c . . .
H(24) H 0.8559(5) -0.0165(4) 0.4393(2) 0.073(2) Uiso 1.00 1 c . . .
H(25) H 0.7662(7) 0.1221(4) 0.3883(2) 0.082(2) Uiso 1.00 1 c . . .
H(26) H 0.6193(7) 0.2511(4) 0.3856(2) 0.088(2) Uiso 1.00 1 c . . .
H(27) H 0.4777(6) 0.2930(3) 0.4665(2) 0.073(2) Uiso 1.00 1 c . . .
H(28) H 0.4813(5) 0.2038(3) 0.5498(2) 0.055(1) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd(1) Cl(1) 2.2802(11) yes . .
Pd(1) Cl(2) 2.2890(9) yes . .
Pd(1) N(1) 2.074(3) yes . .
Pd(1) N(2) 2.075(3) yes . .
N(1) C(1) 1.447(4) yes . .
N(1) C(13) 1.510(5) yes . .
N(1) H(9) 0.950(4) no . .
N(2) C(7) 1.456(4) yes . .
N(2) C(24) 1.511(4) yes . .
N(2) H(10) 0.950(4) no . .
C(1) C(2) 1.400(5) yes . .
C(1) C(6) 1.384(5) yes . .
C(2) C(3) 1.401(5) yes . .
C(2) C(8) 1.492(5) yes . .
C(3) C(4) 1.377(6) yes . .
C(3) H(1) 0.950(6) no . .
C(4) C(5) 1.377(6) yes . .
C(4) H(2) 0.950(6) no . .
C(5) C(6) 1.379(6) yes . .
C(5) H(3) 0.950(6) no . .
C(6) H(4) 0.950(5) no . .
C(7) C(8) 1.404(5) yes . .
C(7) C(12) 1.381(5) yes . .
C(8) C(9) 1.399(5) yes . .
C(9) C(10) 1.378(6) yes . .
C(9) H(5) 0.950(6) no . .
C(10) C(11) 1.378(7) yes . .
C(10) H(6) 0.950(6) no . .
C(11) C(12) 1.380(5) yes . .
C(11) H(7) 0.950(6) no . .
C(12) H(8) 0.950(5) no . .
C(13) C(14) 1.510(5) yes . .
C(13) H(11) 0.950(6) no . .
C(13) H(12) 0.950(6) no . .
C(14) C(15) 1.373(6) yes . .
C(14) C(23) 1.432(5) yes . .
C(15) C(16) 1.397(6) yes . .
C(15) H(15) 0.950(6) no . .
C(16) C(17) 1.353(7) yes . .
C(16) H(16) 0.950(7) no . .
C(17) C(18) 1.410(7) yes . .
C(17) H(17) 0.950(7) no . .
C(18) C(19) 1.417(7) yes . .
C(18) C(23) 1.422(5) yes . .
C(19) C(20) 1.348(9) yes . .
C(19) H(18) 0.950(7) no . .
C(20) C(21) 1.399(7) yes . .
C(20) H(19) 0.950(7) no . .
C(21) C(22) 1.372(7) yes . .
C(21) H(20) 0.950(8) no . .
C(22) C(23) 1.416(6) yes . .
C(22) H(21) 0.950(6) no . .
C(24) C(25) 1.509(5) yes . .
C(24) H(13) 0.950(5) no . .
C(24) H(14) 0.950(5) no . .
C(25) C(26) 1.370(6) yes . .
C(25) C(34) 1.425(5) yes . .
C(26) C(27) 1.405(7) yes . .
C(26) H(22) 0.950(6) no . .
C(27) C(28) 1.358(7) yes . .
C(27) H(23) 0.950(7) no . .
C(28) C(29) 1.404(7) yes . .
C(28) H(24) 0.950(7) no . .
C(29) C(30) 1.415(7) yes . .
C(29) C(34) 1.437(5) yes . .
C(30) C(31) 1.351(9) yes . .
C(30) H(25) 0.950(7) no . .
C(31) C(32) 1.399(8) yes . .
C(31) H(26) 0.950(8) no . .
C(32) C(33) 1.370(6) yes . .
C(32) H(27) 0.950(7) no . .
C(33) C(34) 1.414(6) yes . .
C(33) H(28) 0.950(6) no . .
