#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051386.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_7051386
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              227
_journal_page_last               235
_journal_paper_doi               10.1039/a807066k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C33 H31 Cl N3 O5 P Pd'
_chemical_formula_weight         722.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.004(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5939(6)
_cell_length_b                   24.5212(15)
_cell_length_c                   12.1504(9)
_cell_measurement_temperature    150(1)
_cell_volume                     3144.3(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.526
_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/c'
_cod_database_code               7051386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.45871(3) 0.604066(13) 0.30592(3) 0.03715(11) Uani 1 d . . .
C1 C 0.2905(4) 0.58018(17) 0.3448(4) 0.0419(10) Uani 1 d . . .
C2 C 0.2418(4) 0.5808(2) 0.4465(4) 0.0528(12) Uani 1 d . . .
H2A H 0.2930 0.5932 0.5096 0.063 Uiso 1 calc R . .
C3 C 0.1183(5) 0.5635(2) 0.4577(5) 0.0664(15) Uani 1 d . . .
H3A H 0.0870 0.5628 0.5286 0.080 Uiso 1 calc R . .
C4 C 0.0421(5) 0.5475(2) 0.3668(6) 0.0738(18) Uani 1 d . . .
H4A H -0.0423 0.5360 0.3746 0.089 Uiso 1 calc R . .
C5 C 0.0874(5) 0.5480(2) 0.2637(5) 0.0659(15) Uani 1 d . . .
H5A H 0.0337 0.5373 0.2007 0.079 Uiso 1 calc R . .
C6 C 0.2102(4) 0.56390(18) 0.2518(4) 0.0501(12) Uani 1 d . . .
C7 C 0.2687(5) 0.5652(2) 0.1444(4) 0.0569(13) Uani 1 d . . .
H7A H 0.2030 0.5723 0.0830 0.068 Uiso 1 calc R . .
H7B H 0.3092 0.5297 0.1310 0.068 Uiso 1 calc R . .
N1 N 0.3656(3) 0.60971(15) 0.1507(3) 0.0477(9) Uani 1 d . . .
C8 C 0.4552(5) 0.6017(3) 0.0639(4) 0.0715(16) Uani 1 d . . .
H8A H 0.4087 0.6040 -0.0093 0.086 Uiso 1 calc R . .
H8B H 0.4952 0.5657 0.0731 0.086 Uiso 1 calc R . .
H8C H 0.5206 0.6301 0.0708 0.086 Uiso 1 calc R . .
C9 C 0.3043(5) 0.6637(2) 0.1329(4) 0.0661(15) Uani 1 d . . .
H9A H 0.2629 0.6656 0.0577 0.079 Uiso 1 calc R . .
H9B H 0.3685 0.6924 0.1432 0.079 Uiso 1 calc R . .
H9C H 0.2409 0.6688 0.1861 0.079 Uiso 1 calc R . .
N2 N 0.5735(3) 0.59197(12) 0.4491(3) 0.0347(8) Uani 1 d . . .
C10 C 0.5499(4) 0.56378(16) 0.5390(3) 0.0414(10) Uani 1 d . . .
H10A H 0.4672 0.5493 0.5429 0.050 Uiso 1 calc R . .
C11 C 0.6383(5) 0.55465(19) 0.6255(4) 0.0499(12) Uani 1 d . . .
H11A H 0.6167 0.5347 0.6883 0.060 Uiso 1 calc R . .
C12 C 0.7585(5) 0.5745(2) 0.6209(4) 0.0558(13) Uani 1 d . . .
H12A H 0.8218 0.5684 0.6799 0.067 Uiso 1 calc R . .
C13 C 0.7857(4) 0.60374(18) 0.5283(4) 0.0439(10) Uani 1 d . . .
H13A H 0.8679 0.6184 0.5232 0.053 Uiso 1 calc R . .
C14 C 0.6928(4) 0.61116(15) 0.4444(3) 0.0337(9) Uani 1 d . . .
C15 C 0.7175(4) 0.63900(17) 0.3383(3) 0.0383(9) Uani 1 d . . .
O1 O 0.6293(3) 0.63814(12) 0.2610(2) 0.0457(7) Uani 1 d . . .
N3 N 0.8288(3) 0.66185(14) 0.3324(3) 0.0418(8) Uani 1 d . . .
P1 P 0.85540(10) 0.69390(5) 0.21981(9) 0.0393(3) Uani 1 d . . .
C16 C 0.8801(4) 0.64941(18) 0.1058(4) 0.0418(10) Uani 1 d . . .
C17 C 0.8265(5) 0.5982(2) 0.0989(4) 0.0616(13) Uani 1 d . . .
H17A H 0.7744 0.5863 0.1540 0.074 Uiso 1 calc R . .
C18 C 0.8482(6) 0.5643(2) 0.0124(5) 0.0688(15) Uani 1 d . . .
H18A H 0.8098 0.5293 0.0075 0.083 Uiso 1 calc R . .
C19 C 0.9239(6) 0.5805(2) -0.0662(4) 0.0697(15) Uani 1 d . . .
H19A H 0.9390 0.5566 -0.1251 0.084 Uiso 1 calc R . .
C20 C 0.9781(6) 0.6307(3) -0.0605(4) 0.0740(17) Uani 1 d . . .
H20A H 1.0306 0.6419 -0.1158 0.089 Uiso 1 calc R . .
C21 C 0.9571(5) 0.6654(2) 0.0253(4) 0.0617(14) Uani 1 d . . .
H21A H 0.9956 0.7004 0.0291 0.074 Uiso 1 calc R . .
C22 C 0.9983(4) 0.73167(18) 0.2536(4) 0.0474(11) Uani 1 d . . .
C23 C 1.0272(5) 0.7773(2) 0.1919(5) 0.0643(14) Uani 1 d . . .
H23A H 0.9686 0.7898 0.1336 0.077 Uiso 1 calc R . .
C24 C 1.1410(7) 0.8044(2) 0.2156(6) 0.085(2) Uani 1 d . . .
H24A H 1.1613 0.8351 0.1729 0.101 Uiso 1 calc R . .
C25 C 1.2239(6) 0.7868(3) 0.3004(7) 0.090(2) Uani 1 d . . .
H25A H 1.3019 0.8054 0.3165 0.108 Uiso 1 calc R . .
C26 C 1.1960(5) 0.7428(3) 0.3621(5) 0.0792(18) Uani 1 d . . .
H26A H 1.2541 0.7315 0.4218 0.095 Uiso 1 calc R . .
C27 C 1.0830(4) 0.7141(2) 0.3387(4) 0.0578(13) Uani 1 d . . .
H27A H 1.0647 0.6830 0.3810 0.069 Uiso 1 calc R . .
C28 C 0.7308(4) 0.74078(18) 0.1765(4) 0.0468(11) Uani 1 d . . .
C29 C 0.6959(5) 0.7786(2) 0.2527(5) 0.0701(16) Uani 1 d . . .
H29A H 0.7432 0.7822 0.3225 0.084 Uiso 1 calc R . .
C30 C 0.5897(7) 0.8118(2) 0.2256(7) 0.090(2) Uani 1 d . . .
H30A H 0.5639 0.8373 0.2779 0.108 Uiso 1 calc R . .
C31 C 0.5237(6) 0.8076(3) 0.1252(7) 0.089(2) Uani 1 d . . .
H31A H 0.4512 0.8298 0.1081 0.107 Uiso 1 calc R . .
C32 C 0.5604(6) 0.7719(3) 0.0491(6) 0.0821(19) Uani 1 d . . .
H32A H 0.5150 0.7701 -0.0218 0.099 Uiso 1 calc R . .
C33 C 0.6647(5) 0.7378(2) 0.0741(5) 0.0635(14) Uani 1 d . . .
H33A H 0.6897 0.7126 0.0207 0.076 Uiso 1 calc R . .
Cl1 Cl 0.69386(15) 0.45912(6) 0.22878(11) 0.0675(4) Uani 1 d . . .
O2 O 0.7017(6) 0.49737(19) 0.3130(4) 0.1173(18) Uani 1 d . . .
O3 O 0.6428(5) 0.41003(17) 0.2611(4) 0.1032(16) Uani 1 d . . .
O4 O 0.8032(8) 0.4493(3) 0.1899(9) 0.243(5) Uani 1 d . . .
O5 O 0.6180(11) 0.4825(3) 0.1447(6) 0.239(5) Uani 1 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
Pd1 C1 1.972(4) . ?
Pd1 N2 2.056(3) . ?
Pd1 N1 2.056(4) . ?
Pd1 O1 2.105(3) . ?
C1 C2 1.380(6) . ?
C1 C6 1.412(6) . ?
C2 C3 1.393(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.368(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.379(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.492(7) . ?
C7 N1 1.495(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N1 C9 1.482(6) . ?
N1 C8 1.493(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N2 C10 1.334(5) . ?
N2 C14 1.354(5) . ?
C10 C11 1.364(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.368(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.386(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.366(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.502(5) . ?
C15 O1 1.266(5) . ?
C15 N3 1.313(5) . ?
N3 P1 1.624(4) . ?
P1 C22 1.792(4) . ?
P1 C28 1.794(4) . ?
P1 C16 1.800(4) . ?
C16 C17 1.377(6) . ?
C16 C21 1.384(6) . ?
C17 C18 1.375(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.358(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.358(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.378(7) . ?
C22 C23 1.395(7) . ?
C23 C24 1.386(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.364(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.361(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.396(7) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.376(7) . ?
C28 C29 1.384(7) . ?
C29 C30 1.404(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.356(10) . ?
C30 H30A 0.9500 . ?
C31 C32 1.354(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.398(7) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
Cl1 O4 1.311(6) . ?
Cl1 O5 1.369(7) . ?
Cl1 O2 1.385(4) . ?
Cl1 O3 1.390(4) . ?
