#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051446.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_7051446
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              777
_journal_page_last               783
_journal_paper_doi               10.1039/a902738f
_journal_volume                  23
_journal_year                    1999
_chemical_formula_analytical     'C42 H35 N2 O P3 Pd S'
_chemical_formula_moiety         'C42 H35 N2 O P3 Pd S'
_chemical_formula_structural     'C42 H35 N2 O P3 Pd S'
_chemical_formula_sum            'C42 H35 N2 O P3 Pd S'
_chemical_formula_weight         815.09
_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                102.9820(10)
_cell_angle_beta                 94.7740(10)
_cell_angle_gamma                110.6100(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8531(3)
_cell_length_b                   13.4561(4)
_cell_length_c                   15.5289(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1847.89(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.465
_refine_ls_R_factor_obs          0.0490
_refine_ls_wR_factor_obs         0.1157
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7051446
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1 Pd 1.05075(5) 0.22019(3) 1.26840(3) 0.0354(2) Uani 1 d . .
S1 S 1.3071(2) 0.27753(12) 1.30916(11) 0.0449(4) Uani 1 d . .
P1 P 1.3927(2) 0.39554(12) 1.24556(10) 0.0383(4) Uani 1 d . .
C1 C 1.5694(6) 0.4896(5) 1.3124(4) 0.0376(14) Uani 1 d . .
N1 N 1.2953(5) 0.4618(4) 1.2211(3) 0.0457(12) Uani 1 d . .
P2 P 1.1609(2) 0.47719(12) 1.26605(11) 0.0414(4) Uani 1 d . .
O2 O 1.0444(4) 0.3764(3) 1.2786(3) 0.0523(11) Uani 1 d . .
C2 C 1.6680(7) 0.5583(6) 1.2714(5) 0.059(2) Uani 1 d . .
H2A H 1.6464(7) 0.5497(6) 1.2101(5) 0.071 Uiso 1 calc R .
P3 P 1.0129(2) 0.04516(12) 1.25126(10) 0.0364(4) Uani 1 d . .
C3 C 1.7983(7) 0.6394(6) 1.3221(6) 0.063(2) Uani 1 d . .
H3A H 1.8645(7) 0.6850(6) 1.2947(6) 0.076 Uiso 1 calc R .
C4 C 1.8297(8) 0.6529(6) 1.4120(5) 0.062(2) Uani 1 d . .
H4A H 1.9163(8) 0.7087(6) 1.4458(5) 0.074 Uiso 1 calc R .
C5 C 1.7361(8) 0.5857(6) 1.4527(5) 0.068(2) Uani 1 d . .
H5A H 1.7594(8) 0.5948(6) 1.5140(5) 0.081 Uiso 1 calc R .
C6 C 1.6055(7) 0.5032(5) 1.4032(4) 0.055(2) Uani 1 d . .
H6A H 1.5420(7) 0.4568(5) 1.4313(4) 0.066 Uiso 1 calc R .
C7 C 1.4398(6) 0.3364(5) 1.1419(4) 0.046(2) Uani 1 d . .
C8 C 1.4034(7) 0.3585(6) 1.0642(5) 0.068(2) Uani 1 d . .
H8A H 1.3514(7) 0.4041(6) 1.0628(5) 0.082 Uiso 1 calc R .
C9 C 1.4461(10) 0.3107(9) 0.9844(5) 0.095(3) Uani 1 d . .
H9A H 1.4236(10) 0.3265(9) 0.9310(5) 0.115 Uiso 1 calc R .
C10 C 1.5196(10) 0.2424(9) 0.9865(7) 0.097(3) Uani 1 d . .
H10A H 1.5430(10) 0.2091(9) 0.9338(7) 0.117 Uiso 1 calc R .
C11 C 1.5591(10) 0.2221(7) 1.0645(7) 0.088(3) Uani 1 d . .
H11A H 1.6135(10) 0.1781(7) 1.0660(7) 0.106 Uiso 1 calc R .
C12 C 1.5175(8) 0.2677(6) 1.1419(5) 0.069(2) Uani 1 d . .
H12A H 1.5419(8) 0.2521(6) 1.1951(5) 0.083 Uiso 1 calc R .
C13 C 1.0776(6) 0.5332(5) 1.1919(4) 0.0413(14) Uani 1 d . .
C14 C 1.1528(8) 0.6317(6) 1.1756(5) 0.065(2) Uani 1 d . .
H14A H 1.2496(8) 0.6729(6) 1.2047(5) 0.078 Uiso 1 calc R .
C15 C 1.0870(9) 0.6709(6) 1.1165(5) 0.076(2) Uani 1 d . .
H15A H 1.1403(9) 0.7377(6) 1.1054(5) 0.092 Uiso 1 calc R .
C16 C 0.9457(9) 0.6132(7) 1.0745(5) 0.072(2) Uani 1 d . .
H16A H 0.9012(9) 0.6406(7) 1.0354(5) 0.087 Uiso 1 calc R .
C17 C 0.8690(8) 0.5148(8) 1.0897(6) 0.079(2) Uani 1 d . .
H17A H 0.7728(8) 0.4742(8) 1.0594(6) 0.095 Uiso 1 calc R .
C18 C 0.9312(7) 0.4746(6) 1.1488(5) 0.064(2) Uani 1 d . .
H18A H 0.8762(7) 0.4084(6) 1.1603(5) 0.077 Uiso 1 calc R .
C19 C 1.2265(7) 0.5795(5) 1.3733(4) 0.0441(15) Uani 1 d . .
C20 C 1.3704(8) 0.6545(5) 1.3986(5) 0.056(2) Uani 1 d . .
H20A H 1.4356(8) 0.6546(5) 1.3586(5) 0.068 Uiso 1 calc R .
C21 C 1.4196(8) 0.7303(6) 1.4836(5) 0.070(2) Uani 1 d . .
H21A H 1.5178(8) 0.7783(6) 1.5014(5) 0.084 Uiso 1 calc R .
C22 C 1.3204(10) 0.7327(7) 1.5401(5) 0.073(2) Uani 1 d . .
H22A H 1.3513(10) 0.7849(7) 1.5957(5) 0.087 Uiso 1 calc R .
C23 C 1.1767(10) 0.6597(7) 1.5164(5) 0.079(2) Uani 1 d . .
H23A H 1.1113(10) 0.6614(7) 1.5560(5) 0.095 Uiso 1 calc R .
C24 C 1.1303(8) 0.5843(6) 1.4340(5) 0.061(2) Uani 1 d . .
H24A H 1.0326(8) 0.5351(6) 1.4179(5) 0.073 Uiso 1 calc R .
C25 C 0.8169(6) -0.0145(5) 1.2484(4) 0.0407(14) Uani 1 d . .
N26 N 0.8302(5) 0.1638(4) 1.2478(3) 0.0482(13) Uani 1 d D .
H26A H 0.7720(51) 0.2065(38) 1.2491(37) 0.045(17) Uiso 1 d D .
C26 C 0.7469(6) 0.0596(5) 1.2483(4) 0.0411(14) Uani 1 d . .
C27 C 0.5956(7) 0.0211(5) 1.2493(4) 0.054(2) Uani 1 d . .
H27A H 0.5456(7) 0.0677(5) 1.2465(4) 0.065 Uiso 1 calc R .
C28 C 0.5194(8) -0.0845(7) 1.2543(5) 0.064(2) Uani 1 d . .
H28A H 0.4195(8) -0.1072(7) 1.2572(5) 0.077 Uiso 1 calc R .
C29 C 0.5898(7) -0.1571(6) 1.2550(4) 0.058(2) Uani 1 d . .
H29A H 0.5376(7) -0.2285(6) 1.2578(4) 0.070 Uiso 1 calc R .
C30 C 0.7392(7) -0.1224(5) 1.2514(4) 0.051(2) Uani 1 d . .
H30A H 0.7873(7) -0.1708(5) 1.2511(4) 0.062 Uiso 1 calc R .
C31 C 1.0550(6) -0.0227(4) 1.1477(4) 0.0368(13) Uani 1 d . .
C32 C 0.9447(7) -0.0957(5) 1.0765(4) 0.046(2) Uani 1 d . .
H32A H 0.8461(7) -0.1148(5) 1.0821(4) 0.055 Uiso 1 calc R .
C33 C 0.9829(8) -0.1401(5) 0.9965(4) 0.052(2) Uani 1 d . .
H33A H 0.9091(8) -0.1883(5) 0.9485(4) 0.063 Uiso 1 calc R .
C34 C 1.1265(8) -0.1138(5) 0.9878(4) 0.056(2) Uani 1 d . .
H34A H 1.1505(8) -0.1446(5) 0.9343(4) 0.067 Uiso 1 calc R .
C35 C 1.2370(8) -0.0414(6) 1.0584(5) 0.059(2) Uani 1 d . .
H35A H 1.3352(8) -0.0232(6) 1.0520(5) 0.070 Uiso 1 calc R .
C36 C 1.2024(7) 0.0040(5) 1.1384(4) 0.050(2) Uani 1 d . .
H36A H 1.2771(7) 0.0523(5) 1.1859(4) 0.060 Uiso 1 calc R .
C37 C 1.1047(6) 0.0128(5) 1.3412(4) 0.0374(13) Uani 1 d . .
C38 C 1.1389(7) 0.0819(5) 1.4266(4) 0.053(2) Uani 1 d . .
H38A H 1.1213(7) 0.1468(5) 1.4364(4) 0.063 Uiso 1 calc R .
C39 C 1.1986(9) 0.0565(7) 1.4976(5) 0.074(2) Uani 1 d . .
H39A H 1.2206(9) 0.1039(7) 1.5551(5) 0.089 Uiso 1 calc R .
C40 C 1.2256(8) -0.0378(7) 1.4842(5) 0.075(2) Uani 1 d . .
H40A H 1.2666(8) -0.0546(7) 1.5324(5) 0.090 Uiso 1 calc R .
C41 C 1.1924(8) -0.1075(7) 1.4000(6) 0.075(2) Uani 1 d . .
H41A H 1.2101(8) -0.1722(7) 1.3913(6) 0.090 Uiso 1 calc R .
C42 C 1.1327(7) -0.0835(5) 1.3273(5) 0.057(2) Uani 1 d . .
H42A H 1.1115(7) -0.1310(5) 1.2699(5) 0.069 Uiso 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 N26 2.003(5) . ?
Pd1 O2 2.096(4) . ?
Pd1 P3 2.200(2) . ?
Pd1 S1 2.350(2) . ?
S1 P1 2.027(2) . ?
P1 N1 1.598(5) . ?
P1 C7 1.803(6) . ?
P1 C1 1.808(6) . ?
C1 C2 1.392(9) . ?
C1 C6 1.380(8) . ?
N1 P2 1.602(5) . ?
P2 O2 1.502(4) . ?
P2 C13 1.799(6) . ?
P2 C19 1.803(6) . ?
C2 C3 1.386(9) . ?
P3 C25 1.804(6) . ?
P3 C37 1.817(5) . ?
P3 C31 1.820(6) . ?
C3 C4 1.361(10) . ?
C4 C5 1.354(10) . ?
C5 C6 1.387(9) . ?
C7 C8 1.355(9) . ?
C7 C12 1.392(9) . ?
C8 C9 1.430(11) . ?
C9 C10 1.360(13) . ?
C10 C11 1.355(13) . ?
C11 C12 1.386(10) . ?
C13 C14 1.364(9) . ?
C13 C18 1.397(9) . ?
C14 C15 1.379(9) . ?
C15 C16 1.352(10) . ?
C16 C17 1.358(11) . ?
C17 C18 1.370(10) . ?
C19 C20 1.380(9) . ?
C19 C24 1.399(9) . ?
C20 C21 1.399(9) . ?
C21 C22 1.371(11) . ?
C22 C23 1.370(11) . ?
C23 C24 1.367(10) . ?
C25 C26 1.398(8) . ?
C25 C30 1.396(8) . ?
N26 C26 1.356(7) . ?
C26 C27 1.398(8) . ?
C27 C28 1.377(10) . ?
C28 C29 1.386(10) . ?
C29 C30 1.388(9) . ?
C31 C32 1.389(8) . ?
C31 C36 1.397(8) . ?
C32 C33 1.394(9) . ?
C33 C34 1.359(9) . ?
C34 C35 1.382(9) . ?
C35 C36 1.382(8) . ?
C37 C38 1.375(8) . ?
C37 C42 1.391(8) . ?
C38 C39 1.371(10) . ?
C39 C40 1.362(11) . ?
C40 C41 1.364(11) . ?
C41 C42 1.383(10) . ?
