#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051485.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_7051485
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1215
_journal_page_last               1222
_journal_paper_doi               10.1039/a905842g
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C43 H46 Cl4 Fe N2 O10 P2 Pd Si'
_chemical_formula_weight         1144.90
_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                90.00
_cell_angle_beta                 104.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.057(2)
_cell_length_b                   26.977(5)
_cell_length_c                   17.087(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4931.5(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.542
_refine_ls_R_factor_obs          0.0577
_refine_ls_wR_factor_obs         0.1572
_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/n'
_cod_database_code               7051485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd Pd 0.74866(4) 0.223916(13) -0.00117(2) 0.02369(12) Uani 1 d . .
Fe Fe 0.62743(7) 0.14211(3) 0.02135(4) 0.0252(2) Uani 1 d . .
P2 P 0.77613(11) 0.19761(5) -0.11547(7) 0.0234(3) Uani 1 d . .
P1 P 0.64145(12) 0.10672(5) -0.09139(7) 0.0247(3) Uani 1 d . .
Si Si 0.63949(14) 0.18828(5) 0.13364(8) 0.0301(3) Uani 1 d . .
N1 N 0.6875(4) 0.14800(15) -0.1527(2) 0.0267(9) Uani 1 d . .
H1 H 0.6647(4) 0.14343(15) -0.2054(2) 0.032 Uiso 1 calc R .
N2 N 1.1939(5) 0.3659(2) 0.1690(3) 0.0505(14) Uani 1 d . .
O1 O 0.4610(5) 0.0741(2) 0.0766(3) 0.0569(12) Uani 1 d . .
O2 O 0.8878(4) 0.1194(2) 0.1030(3) 0.0456(10) Uani 1 d . .
O3 O 0.4478(4) 0.2091(2) -0.0825(2) 0.0401(9) Uani 1 d . .
O4 O 0.7124(4) 0.16392(15) 0.2212(2) 0.0432(10) Uani 1 d . .
O5 O 0.5135(4) 0.2118(2) 0.1537(2) 0.0411(9) Uani 1 d . .
O6 O 0.7310(3) 0.23690(13) 0.1250(2) 0.0307(8) Uani 1 d . .
O7 O 0.8679(4) 0.34891(14) 0.0769(2) 0.0369(9) Uani 1 d . .
O8 O 1.1055(4) 0.30406(14) -0.0115(2) 0.0343(8) Uani 1 d . .
O9 O 1.2276(5) 0.3666(2) -0.0310(3) 0.0526(11) Uani 1 d . .
O10 O 0.5890(4) 0.3044(2) -0.0159(3) 0.0528(11) Uani 1 d . .
C1 C 0.5284(6) 0.1003(2) 0.0540(3) 0.0393(13) Uani 1 d . .
C2 C 0.7852(5) 0.1290(2) 0.0704(3) 0.0340(12) Uani 1 d . .
C3 C 0.5227(5) 0.1846(2) -0.0389(3) 0.0311(11) Uani 1 d . .
C4 C 0.6939(11) 0.1174(3) 0.2508(5) 0.085(3) Uani 1 d . .
H4A H 0.7491(52) 0.1133(11) 0.3051(19) 0.127 Uiso 1 calc R .
H4B H 0.7129(68) 0.0919(3) 0.2148(25) 0.127 Uiso 1 calc R .
H4C H 0.6067(21) 0.1142(10) 0.2532(43) 0.127 Uiso 1 calc R .
C5 C 0.4336(6) 0.2465(3) 0.1041(4) 0.049(2) Uani 1 d . .
H5A H 0.4078(38) 0.2716(11) 0.1381(4) 0.074 Uiso 1 calc R .
H5B H 0.3595(23) 0.2294(4) 0.0717(22) 0.074 Uiso 1 calc R .
H5C H 0.4779(16) 0.2626(14) 0.0680(21) 0.074 Uiso 1 calc R .
C6 C 0.7459(6) 0.2781(2) 0.1795(3) 0.0390(13) Uani 1 d . .
H6A H 0.6959(32) 0.3061(6) 0.1525(9) 0.058 Uiso 1 calc R .
H6B H 0.8342(8) 0.2877(10) 0.1958(21) 0.058 Uiso 1 calc R .
H6C H 0.7178(38) 0.2687(5) 0.2274(12) 0.058 Uiso 1 calc R .
C7 C 0.8494(5) 0.2871(2) -0.0227(3) 0.0277(10) Uani 1 d . .
H7 H 0.9019(5) 0.2777(2) -0.0602(3) 0.033 Uiso 1 calc R .
C8 C 0.7697(5) 0.3333(2) -0.0575(3) 0.0332(11) Uani 1 d . .
H8 H 0.7758(5) 0.3396(2) -0.1141(3) 0.040 Uiso 1 calc R .
C9 C 0.9340(5) 0.3077(2) 0.0550(3) 0.0302(11) Uani 1 d . .
H9 H 0.9614(5) 0.2826(2) 0.0989(3) 0.036 Uiso 1 calc R .
C10 C 1.0439(5) 0.3363(2) 0.0330(3) 0.0313(11) Uani 1 d . .
C11 C 0.9722(6) 0.3809(2) -0.0149(3) 0.0375(12) Uani 1 d . .
H11A H 1.0095(6) 0.4129(2) 0.0073(3) 0.045 Uiso 1 calc R .
H11B H 0.9703(6) 0.3790(2) -0.0731(3) 0.045 Uiso 1 calc R .
C12 C 0.8411(6) 0.3739(2) -0.0010(3) 0.0346(12) Uani 1 d . .
H12 H 0.7931(6) 0.4054(2) -0.0026(3) 0.042 Uiso 1 calc R .
C13 C 1.1949(5) 0.3247(2) -0.0437(3) 0.0380(13) Uani 1 d . .
C14 C 1.2396(7) 0.2885(3) -0.0954(4) 0.052(2) Uani 1 d . .
H14A H 1.1996(37) 0.2954(12) -0.1523(5) 0.079 Uiso 1 calc R .
H14B H 1.2184(43) 0.2549(3) -0.0818(22) 0.079 Uiso 1 calc R .
H14C H 1.3305(9) 0.2915(13) -0.0861(23) 0.079 Uiso 1 calc R .
C15 C 0.6327(6) 0.3340(2) -0.0548(4) 0.0406(13) Uani 1 d . .
C16 C 0.5517(7) 0.3743(3) -0.1031(5) 0.058(2) Uani 1 d . .
H16A H 0.5373(43) 0.3672(11) -0.1610(5) 0.086 Uiso 1 calc R .
H16B H 0.5940(24) 0.4063(4) -0.0909(25) 0.086 Uiso 1 calc R .
H16C H 0.4714(21) 0.3754(14) -0.0887(25) 0.086 Uiso 1 calc R .
C17 C 1.1320(6) 0.3531(2) 0.1087(3) 0.0375(13) Uani 1 d . .
C18 C 0.4956(5) 0.0826(2) -0.1565(3) 0.0262(10) Uani 1 d . .
C19 C 0.4342(5) 0.1045(2) -0.2289(3) 0.0350(12) Uani 1 d . .
H19 H 0.4689(5) 0.1330(2) -0.2476(3) 0.042 Uiso 1 calc R .
C20 C 0.3219(5) 0.0850(2) -0.2744(3) 0.0379(12) Uani 1 d . .
H20 H 0.2807(5) 0.1001(2) -0.3242(3) 0.045 Uiso 1 calc R .
C21 C 0.2704(5) 0.0441(2) -0.2478(3) 0.0390(13) Uani 1 d . .
H21 H 0.1940(5) 0.0309(2) -0.2795(3) 0.047 Uiso 1 calc R .
C22 C 0.3294(6) 0.0218(2) -0.1746(3) 0.0415(13) Uani 1 d . .
H22 H 0.2933(6) -0.0062(2) -0.1555(3) 0.050 Uiso 1 calc R .
C23 C 0.4418(5) 0.0413(2) -0.1303(3) 0.0375(12) Uani 1 d . .
H23 H 0.4832(5) 0.0260(2) -0.0807(3) 0.045 Uiso 1 calc R .
C24 C 0.7450(5) 0.0535(2) -0.0849(3) 0.0322(11) Uani 1 d . .
C25 C 0.7515(6) 0.0190(2) -0.0239(4) 0.0405(13) Uani 1 d . .
H25 H 0.7062(6) 0.0245(2) 0.0157(4) 0.049 Uiso 1 calc R .
C26 C 0.8235(6) -0.0235(2) -0.0200(5) 0.053(2) Uani 1 d . .
H26 H 0.8255(6) -0.0471(2) 0.0216(5) 0.063 Uiso 1 calc R .
C27 C 0.8913(7) -0.0318(3) -0.0751(5) 0.061(2) Uani 1 d . .
H27 H 0.9391(7) -0.0613(3) -0.0729(5) 0.073 Uiso 1 calc R .
C28 C 0.8896(7) 0.0032(3) -0.1344(5) 0.066(2) Uani 1 d . .
H28 H 0.9396(7) -0.0018(3) -0.1715(5) 0.079 Uiso 1 calc R .
C29 C 0.8167(6) 0.0453(2) -0.1408(4) 0.0471(15) Uani 1 d . .
H29 H 0.8151(6) 0.0686(2) -0.1828(4) 0.056 Uiso 1 calc R .
C30 C 0.7290(5) 0.2422(2) -0.1966(3) 0.0269(10) Uani 1 d . .
C31 C 0.8138(5) 0.2702(2) -0.2268(3) 0.0311(11) Uani 1 d . .
H31 H 0.9005(5) 0.2627(2) -0.2106(3) 0.037 Uiso 1 calc R .
C32 C 0.7717(5) 0.3089(2) -0.2804(3) 0.0353(12) Uani 1 d . .
H32 H 0.8298(5) 0.3280(2) -0.3002(3) 0.042 Uiso 1 calc R .
C33 C 0.6451(6) 0.3199(2) -0.3050(3) 0.0398(13) Uani 1 d . .
H33 H 0.6168(6) 0.3465(2) -0.3413(3) 0.048 Uiso 1 calc R .
C34 C 0.5608(5) 0.2921(2) -0.2768(3) 0.0384(13) Uani 1 d . .
H34 H 0.4741(5) 0.2993(2) -0.2943(3) 0.046 Uiso 1 calc R .
C35 C 0.6023(5) 0.2537(2) -0.2226(3) 0.0323(11) Uani 1 d . .
H35 H 0.5434(5) 0.2349(2) -0.2031(3) 0.039 Uiso 1 calc R .
C36 C 0.9364(5) 0.1797(2) -0.1116(3) 0.0272(10) Uani 1 d . .
C37 C 0.9686(5) 0.1636(2) -0.1815(3) 0.0354(12) Uani 1 d . .
H37 H 0.9088(5) 0.1651(2) -0.2323(3) 0.042 Uiso 1 calc R .
C38 C 1.0872(6) 0.1457(2) -0.1768(4) 0.0412(13) Uani 1 d . .
H38 H 1.1084(6) 0.1348(2) -0.2245(4) 0.049 Uiso 1 calc R .
C39 C 1.1760(5) 0.1432(2) -0.1028(4) 0.0411(13) Uani 1 d . .
H39 H 1.2573(5) 0.1307(2) -0.0998(4) 0.049 Uiso 1 calc R .
C40 C 1.1444(5) 0.1593(2) -0.0337(4) 0.0389(13) Uani 1 d . .
H40 H 1.2044(5) 0.1577(2) 0.0170(4) 0.047 Uiso 1 calc R .
C41 C 1.0252(5) 0.1778(2) -0.0378(3) 0.0327(11) Uani 1 d . .
H41 H 1.0047(5) 0.1890(2) 0.0099(3) 0.039 Uiso 1 calc R .
Cl3 Cl 1.4967(6) 0.4000(3) 0.1008(4) 0.234(3) Uani 1 d . .
Cl4 Cl 1.4082(11) 0.4889(3) 0.1398(8) 0.352(6) Uani 1 d . .
C42 C 1.3791(19) 0.4510(7) 0.0645(20) 0.318(16) Uani 1 d . .
H42A H 1.3920(19) 0.4670(7) 0.0151(20) 0.382 Uiso 1 calc R .
H42B H 1.2925(19) 0.4383(7) 0.0534(20) 0.382 Uiso 1 calc R .
Cl1 Cl 0.6497(4) -0.06787(13) -0.2780(2) 0.1397(15) Uani 1 d . .
Cl2 Cl 0.4865(11) -0.0020(2) -0.3901(3) 0.321(6) Uani 1 d . .
C43 C 0.5684(14) -0.0096(6) -0.2966(9) 0.149(6) Uani 1 d . .
H43A H 0.5117(14) -0.0069(6) -0.2603(9) 0.178 Uiso 1 calc R .
H43B H 0.6302(14) 0.0176(6) -0.2827(9) 0.178 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
Pd C7 2.118(5) . ?
Pd P2 2.1703(13) . ?
Pd O6 2.240(3) . ?
Pd C3 2.640(5) . ?
Pd Fe 2.6600(9) . ?
Pd Si 3.015(2) . ?
Fe C1 1.759(6) . ?
Fe C3 1.765(6) . ?
Fe C2 1.770(6) . ?
Fe P1 2.1903(14) . ?
Fe Si 2.263(2) . ?
P2 N1 1.685(4) . ?
P2 C30 1.810(5) . ?
P2 C36 1.822(5) . ?
P1 N1 1.694(4) . ?
P1 C24 1.822(5) . ?
P1 C18 1.832(5) . ?
Si O5 1.644(4) . ?
Si O4 1.646(4) . ?
Si O6 1.685(4) . ?
N2 C17 1.138(7) . ?
O1 C1 1.162(7) . ?
O2 C2 1.160(7) . ?
O3 C3 1.168(7) . ?
O4 C4 1.387(9) . ?
O5 C5 1.413(8) . ?
O6 C6 1.432(6) . ?
O7 C9 1.430(6) . ?
O7 C12 1.454(6) . ?
O8 C13 1.365(7) . ?
O8 C10 1.435(6) . ?
O9 C13 1.191(7) . ?
O10 C15 1.215(7) . ?
C7 C9 1.523(7) . ?
C7 C8 1.555(7) . ?
C8 C15 1.528(8) . ?
C8 C12 1.540(8) . ?
C9 C10 1.561(7) . ?
C10 C17 1.480(7) . ?
C10 C11 1.556(8) . ?
C11 C12 1.539(8) . ?
C13 C14 1.481(9) . ?
C15 C16 1.514(8) . ?
C18 C19 1.383(7) . ?
C18 C23 1.391(7) . ?
C19 C20 1.392(8) . ?
C20 C21 1.371(8) . ?
C21 C22 1.392(8) . ?
C22 C23 1.385(8) . ?
C24 C25 1.385(8) . ?
C24 C29 1.404(8) . ?
C25 C26 1.388(9) . ?
C26 C27 1.363(11) . ?
C27 C28 1.381(12) . ?
C28 C29 1.382(10) . ?
C30 C35 1.394(7) . ?
C30 C31 1.399(7) . ?
C31 C32 1.390(7) . ?
C32 C33 1.387(8) . ?
C33 C34 1.374(8) . ?
C34 C35 1.388(8) . ?
C36 C41 1.390(7) . ?
C36 C37 1.399(7) . ?
C37 C38 1.382(8) . ?
C38 C39 1.393(9) . ?
C39 C40 1.383(9) . ?
C40 C41 1.393(8) . ?
Cl3 C42 1.89(2) . ?
Cl4 C42 1.61(2) . ?
Cl1 C43 1.80(2) . ?
Cl2 C43 1.64(2) . ?
