#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:40:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178747 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100102.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_4100102
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042930e
_journal_year                    2005
_chemical_formula_sum            'C58 H70 Cl8 Fe2 P2 Pd2'
_chemical_formula_weight         1437.18
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.483(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5209(6)
_cell_length_b                   15.1921(7)
_cell_length_c                   15.0232(6)
_cell_measurement_temperature    120(2)
_cell_volume                     2926.7(2)
_exptl_crystal_density_diffrn    1.631
_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'
_cod_database_code               4100102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C1 C 0.4077(6) 0.8506(5) 0.6552(5) 0.0330(18) Uani 1 1 d . . .
H1 H 0.4699 0.8170 0.6782 0.040 Uiso 1 1 calc R . .
C2 C 0.3720(6) 0.8958(5) 0.5691(5) 0.0343(19) Uani 1 1 d . . .
H2 H 0.4067 0.8979 0.5232 0.041 Uiso 1 1 calc R . .
C3 C 0.2751(6) 0.9378(5) 0.5617(5) 0.0314(18) Uani 1 1 d . . .
H3 H 0.2340 0.9728 0.5110 0.038 Uiso 1 1 calc R . .
C4 C 0.2530(6) 0.9169(5) 0.6451(5) 0.0327(18) Uani 1 1 d . . .
H4 H 0.1934 0.9355 0.6606 0.039 Uiso 1 1 calc R . .
C5 C 0.3324(6) 0.8652(5) 0.7001(6) 0.0349(19) Uani 1 1 d . . .
H5 H 0.3359 0.8426 0.7600 0.042 Uiso 1 1 calc R . .
C6 C 0.1297(5) 0.7347(5) 0.5495(5) 0.0274(17) Uani 1 1 d . . .
H6 H 0.0720 0.7488 0.5699 0.033 Uiso 1 1 calc R . .
C7 C 0.2153(6) 0.6841(5) 0.5981(6) 0.0312(18) Uani 1 1 d . . .
H7 H 0.2257 0.6580 0.6579 0.037 Uiso 1 1 calc R . .
C8 C 0.2852(6) 0.6771(4) 0.5443(5) 0.0233(15) Uani 1 1 d . . .
C9 C 0.2422(6) 0.7272(4) 0.4601(5) 0.0245(16) Uani 1 1 d . . .
C10 C 0.1442(5) 0.7620(5) 0.4625(5) 0.0247(15) Uani 1 1 d . . .
H10 H 0.0972 0.7969 0.4151 0.030 Uiso 1 1 calc R . .
C11 C 0.3865(5) 0.6280(4) 0.5753(5) 0.0227(16) Uani 1 1 d . . .
C12 C 0.4136(7) 0.5839(5) 0.6606(5) 0.0347(19) Uani 1 1 d . . .
H12 H 0.3694 0.5887 0.6985 0.042 Uiso 1 1 calc R . .
C13 C 0.5044(7) 0.5324(5) 0.6925(6) 0.037(2) Uani 1 1 d . . .
H13 H 0.5227 0.5038 0.7517 0.045 Uiso 1 1 calc R . .
C14 C 0.5668(6) 0.5245(5) 0.6347(5) 0.0308(18) Uani 1 1 d . . .
H14 H 0.6267 0.4878 0.6533 0.037 Uiso 1 1 calc R . .
C15 C 0.5426(6) 0.5690(5) 0.5521(5) 0.0280(17) Uani 1 1 d . . .
H15 H 0.5879 0.5645 0.5152 0.034 Uiso 1 1 calc R . .
C16 C 0.4524(6) 0.6215(4) 0.5195(5) 0.0263(17) Uani 1 1 d . . .
C17 C 0.3901(6) 0.5574(4) 0.3343(5) 0.0229(16) Uani 1 1 d . . .
H17 H 0.4557 0.5219 0.3554 0.027 Uiso 1 1 calc R . .
C18 C 0.3059(5) 0.5041(5) 0.3569(5) 0.0256(16) Uani 1 1 d . . .
H18A H 0.2388 0.5362 0.3350 0.031 Uiso 1 1 calc R . .
H18B H 0.3246 0.4961 0.4256 0.031 Uiso 1 1 calc R . .
C19 C 0.2940(6) 0.4141(5) 0.3090(5) 0.0313(17) Uani 1 1 d . . .
H19A H 0.3602 0.3810 0.3334 0.038 Uiso 1 1 calc R . .
H19B H 0.2388 0.3802 0.3240 0.038 Uiso 1 1 calc R . .
C20 C 0.2665(6) 0.4234(5) 0.2050(5) 0.0355(19) Uani 1 1 d . . .
H20A H 0.1970 0.4513 0.1798 0.043 Uiso 1 1 calc R . .
H20B H 0.2626 0.3644 0.1762 0.043 Uiso 1 1 calc R . .
C21 C 0.3478(7) 0.4798(5) 0.1780(5) 0.0354(19) Uani 1 1 d . . .
H21A H 0.4152 0.4481 0.1951 0.043 Uiso 1 1 calc R . .
H21B H 0.3241 0.4897 0.1093 0.043 Uiso 1 1 calc R . .
C22 C 0.3626(7) 0.5689(5) 0.2291(5) 0.0307(18) Uani 1 1 d . . .
H22A H 0.4188 0.6022 0.2150 0.037 Uiso 1 1 calc R . .
H22B H 0.2974 0.6035 0.2056 0.037 Uiso 1 1 calc R . .
C23 C 0.5359(5) 0.7104(4) 0.3809(5) 0.0226(16) Uani 1 1 d . . .
H23 H 0.5093 0.7453 0.3216 0.027 Uiso 1 1 calc R . .
C24 C 0.6162(6) 0.6465(5) 0.3637(6) 0.0317(18) Uani 1 1 d . . .
H24A H 0.6502 0.6122 0.4214 0.038 Uiso 1 1 calc R . .
H24B H 0.5810 0.6048 0.3129 0.038 Uiso 1 1 calc R . .
C25 C 0.6977(6) 0.6999(5) 0.3361(6) 0.0331(18) Uani 1 1 d . . .
H25A H 0.7498 0.6595 0.3245 0.040 Uiso 1 1 calc R . .
H25B H 0.6635 0.7325 0.2773 0.040 Uiso 1 1 calc R . .
C26 C 0.7514(6) 0.7635(6) 0.4122(5) 0.0367(18) Uani 1 1 d . . .
H26A H 0.8036 0.7977 0.3930 0.044 Uiso 1 1 calc R . .
H26B H 0.7885 0.7307 0.4701 0.044 Uiso 1 1 calc R . .
C27 C 0.6717(6) 0.8272(6) 0.4323(6) 0.041(2) Uani 1 1 d . . .
H27A H 0.7080 0.8662 0.4854 0.049 Uiso 1 1 calc R . .
H27B H 0.6403 0.8646 0.3765 0.049 Uiso 1 1 calc R . .
C28 C 0.5865(6) 0.7771(5) 0.4558(5) 0.0351(19) Uani 1 1 d . . .
H28A H 0.6165 0.7466 0.5167 0.042 Uiso 1 1 calc R . .
H28B H 0.5331 0.8190 0.4622 0.042 Uiso 1 1 calc R . .
C29 C 0.3487(6) 1.0105(5) 0.0505(5) 0.0265(16) Uani 1 1 d . . .
H29 H 0.3353 1.0280 0.1063 0.032 Uiso 1 1 calc R . .
C30 C 0.4140(5) 0.9409(5) 0.0419(5) 0.0279(17) Uani 1 1 d . . .
H30 H 0.4523 0.9030 0.0910 0.033 Uiso 1 1 calc R . .
C31 C 0.4129(6) 0.9372(5) -0.0519(5) 0.0290(17) Uani 1 1 d . . .
H31 H 0.4494 0.8964 -0.0778 0.035 Uiso 1 1 calc R . .
C32 C 0.3477(6) 1.0054(5) -0.0999(5) 0.0339(19) Uani 1 1 d . . .
H32 H 0.3336 1.0193 -0.1644 0.041 Uiso 1 1 calc R . .
C33 C 0.3069(6) 1.0494(5) -0.0384(6) 0.0318(18) Uani 1 1 d . . .
H33 H 0.2593 1.0973 -0.0538 0.038 Uiso 1 1 calc R . .
C34 C 0.1995(5) 0.8073(4) -0.1117(4) 0.0211(14) Uani 1 1 d . . .
H34 H 0.2280 0.7680 -0.1462 0.025 Uiso 1 1 calc R . .
C35 C 0.1369(5) 0.8799(5) -0.1482(5) 0.0245(15) Uani 1 1 d . . .
H35 H 0.1161 0.8989 -0.2118 0.029 Uiso 1 1 calc R . .
C36 C 0.1090(5) 0.9217(4) -0.0726(4) 0.0192(14) Uani 1 1 d . . .
C37 C 0.1563(5) 0.8739(4) 0.0106(4) 0.0152(13) Uani 1 1 d . . .
C38 C 0.2135(5) 0.8021(4) -0.0137(4) 0.0186(14) Uani 1 1 d . . .
H38 H 0.2533 0.7591 0.0284 0.022 Uiso 1 1 calc R . .
C39 C 0.0448(5) 1.0014(4) -0.0840(5) 0.0192(15) Uani 1 1 d . . .
C40 C 0.0240(5) 1.0512(5) -0.1683(5) 0.0236(16) Uani 1 1 d . . .
H40 H 0.0559 1.0345 -0.2137 0.028 Uiso 1 1 calc R . .
C41 C -0.0406(6) 1.1223(5) -0.1852(5) 0.0267(17) Uani 1 1 d . . .
H41 H -0.0519 1.1547 -0.2416 0.032 Uiso 1 1 calc R . .
C42 C -0.0893(6) 1.1477(5) -0.1228(5) 0.0283(17) Uani 1 1 d . . .
H42 H -0.1354 1.1966 -0.1361 0.034 Uiso 1 1 calc R . .
C43 C -0.0706(6) 1.1007(4) -0.0388(5) 0.0249(16) Uani 1 1 d . . .
H43 H -0.1054 1.1173 0.0045 0.030 Uiso 1 1 calc R . .
C44 C -0.0018(5) 1.0299(4) -0.0181(4) 0.0189(15) Uani 1 1 d . . .
C45 C 0.0540(5) 1.0651(4) 0.1861(5) 0.0219(15) Uani 1 1 d . . .
H45 H 0.0709 1.0329 0.2472 0.026 Uiso 1 1 calc R . .
C46 C -0.0320(6) 1.1303(5) 0.1880(5) 0.0277(16) Uani 1 1 d . . .
H46A H -0.0461 1.1707 0.1337 0.033 Uiso 1 1 calc R . .
H46B H -0.0970 1.0976 0.1827 0.033 Uiso 1 1 calc R . .
C47 C 0.0002(6) 1.1827(5) 0.2775(5) 0.0271(17) Uani 1 1 d . . .
H47A H 0.0117 1.1426 0.3318 0.033 Uiso 1 1 calc R . .
H47B H -0.0560 1.2244 0.2776 0.033 Uiso 1 1 calc R . .
C48 C 0.1011(6) 1.2337(5) 0.2862(5) 0.0349(19) Uani 1 1 d . . .
H48A H 0.0874 1.2775 0.2348 0.042 Uiso 1 1 calc R . .
H48B H 0.1233 1.2660 0.3465 0.042 Uiso 1 1 calc R . .
C49 C 0.1889(6) 1.1719(5) 0.2815(6) 0.039(2) Uani 1 1 d . . .
H49A H 0.2088 1.1331 0.3373 0.046 Uiso 1 1 calc R . .
H49B H 0.2508 1.2071 0.2822 0.046 Uiso 1 1 calc R . .
C50 C 0.1542(6) 1.1150(5) 0.1915(6) 0.0304(18) Uani 1 1 d . . .
H50A H 0.1419 1.1531 0.1356 0.036 Uiso 1 1 calc R . .
H50B H 0.2100 1.0725 0.1921 0.036 Uiso 1 1 calc R . .
C51 C -0.0973(5) 0.9244(4) 0.0911(4) 0.0204(14) Uani 1 1 d . . .
H51 H -0.1548 0.9666 0.0606 0.024 Uiso 1 1 calc R . .
C52 C -0.1133(6) 0.8407(4) 0.0286(5) 0.0261(16) Uani 1 1 d . . .
H52A H -0.1107 0.8569 -0.0344 0.031 Uiso 1 1 calc R . .
H52B H -0.0564 0.7983 0.0567 0.031 Uiso 1 1 calc R . .
C53 C -0.2190(6) 0.7975(5) 0.0195(5) 0.0325(18) Uani 1 1 d . . .
H53A H -0.2761 0.8378 -0.0145 0.039 Uiso 1 1 calc R . .
H53B H -0.2262 0.7426 -0.0174 0.039 Uiso 1 1 calc R . .
C54 C -0.2283(6) 0.7768(5) 0.1147(5) 0.0366(19) Uani 1 1 d . . .
H54A H -0.1760 0.7316 0.1458 0.044 Uiso 1 1 calc R . .
H54B H -0.2984 0.7524 0.1070 0.044 Uiso 1 1 calc R . .
C55 C -0.2110(6) 0.8595(5) 0.1771(6) 0.038(2) Uani 1 1 d . . .
H55A H -0.2669 0.9028 0.1490 0.045 Uiso 1 1 calc R . .
H55B H -0.2145 0.8434 0.2399 0.045 Uiso 1 1 calc R . .
C56 C -0.1050(6) 0.9009(6) 0.1871(5) 0.0359(19) Uani 1 1 d . . .
H56A H -0.0958 0.9547 0.2262 0.043 Uiso 1 1 calc R . .
H56B H -0.0488 0.8591 0.2189 0.043 Uiso 1 1 calc R . .
C57 C 0.4574(6) 0.6410(5) 0.9613(6) 0.0371(19) Uani 1 1 d . . .
H57 H 0.5080 0.5910 0.9789 0.044 Uiso 1 1 calc R . .
C58 C 0.0560(7) 0.5212(5) 0.4737(5) 0.0357(19) Uani 1 1 d . . .
H58 H 0.1197 0.5584 0.4840 0.043 Uiso 1 1 calc R . .
Cl1 Cl 0.17514(13) 0.88962(12) 0.30868(11) 0.0258(4) Uani 1 1 d . . .
Cl2 Cl 0.33045(13) 0.80841(11) 0.21135(11) 0.0226(4) Uani 1 1 d . . .
Cl3 Cl 0.4935(2) 0.70743(15) 0.88066(16) 0.0551(6) Uani 1 1 d . . .
Cl4 Cl 0.46639(18) 0.69922(15) 1.06320(16) 0.0471(5) Uani 1 1 d . . .
Cl5 Cl 0.33310(19) 0.59625(17) 0.9091(2) 0.0683(8) Uani 1 1 d . . .
Cl6 Cl -0.05291(18) 0.58662(15) 0.42218(19) 0.0539(6) Uani 1 1 d . . .
Cl7 Cl 0.06267(16) 0.43359(14) 0.39875(14) 0.0392(5) Uani 1 1 d . . .
Cl8 Cl 0.0564(3) 0.48005(18) 0.58144(19) 0.0900(11) Uani 1 1 d . . .
Fe1 Fe 0.26515(8) 0.80480(7) 0.57572(7) 0.0226(2) Uani 1 1 d . . .
Fe2 Fe 0.26595(7) 0.92099(6) -0.04533(6) 0.0194(2) Uani 1 1 d . . .
P1 P 0.41655(14) 0.66157(11) 0.39954(12) 0.0195(4) Uani 1 1 d . . .
P2 P 0.02792(14) 0.97731(11) 0.09624(12) 0.0187(4) Uani 1 1 d . . .
Pd1 Pd 0.29221(4) 0.76269(3) 0.35368(3) 0.01866(12) Uani 1 1 d . . .
Pd2 Pd 0.16578(4) 0.88937(3) 0.14468(3) 0.01780(12) Uani 1 1 d . . .
