#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061380.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_4061380
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C56 H40 B2 Br Cl3 F30 P4 W'
_chemical_formula_weight         1798.49
_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                104.225(7)
_cell_angle_beta                 98.352(6)
_cell_angle_gamma                107.733(8)
_cell_formula_units_Z            2
_cell_length_a                   13.125(2)
_cell_length_b                   15.818(3)
_cell_length_c                   17.283(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3217.4(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.856
_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               4061380
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_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
W1 W 0.856723(13) 0.846036(12) 0.251105(11) 0.02682(6) Uani 1 1 d . . .
H1 H 0.823(3) 0.920(3) 0.215(3) 0.021(11) Uiso 1 1 d . . .
Cl1 Cl 0.81079(10) 0.92125(8) 0.38350(8) 0.0395(3) Uani 1 1 d . . .
P1 P 0.75529(10) 0.69733(8) 0.28426(8) 0.0333(3) Uani 1 1 d . . .
P2 P 0.66159(9) 0.80949(9) 0.18239(8) 0.0348(3) Uani 1 1 d . . .
P3 P 0.99126(9) 1.00676(8) 0.27621(8) 0.0334(3) Uani 1 1 d . . .
P4 P 1.02868(9) 0.84732(9) 0.34286(8) 0.0322(3) Uani 1 1 d . . .
B1 B 0.9180(4) 0.7333(4) 0.0850(3) 0.0326(11) Uani 1 1 d . . .
C1 C 0.6078(4) 0.6778(4) 0.2613(4) 0.0447(13) Uani 1 1 d . . .
H1A H 0.5654 0.6131 0.2583 0.054 Uiso 1 1 calc R . .
H1B H 0.5915 0.7207 0.3059 0.054 Uiso 1 1 calc R . .
C2 C 0.5729(4) 0.6942(4) 0.1798(4) 0.0459(13) Uani 1 1 d . . .
H2A H 0.4952 0.6904 0.1708 0.055 Uiso 1 1 calc R . .
H2B H 0.5792 0.6458 0.1340 0.055 Uiso 1 1 calc R . .
C3 C 0.7639(5) 0.5891(3) 0.2246(4) 0.0489(13) Uani 1 1 d . . .
H3A H 0.8408 0.5927 0.2350 0.073 Uiso 1 1 calc R . .
H3B H 0.7366 0.5790 0.1659 0.073 Uiso 1 1 calc R . .
H3C H 0.7191 0.5371 0.2404 0.073 Uiso 1 1 calc R . .
C4 C 0.7814(5) 0.6934(4) 0.3891(3) 0.0463(13) Uani 1 1 d . . .
H4A H 0.7221 0.6413 0.3944 0.069 Uiso 1 1 calc R . .
H4B H 0.7843 0.7520 0.4267 0.069 Uiso 1 1 calc R . .
H4C H 0.8518 0.6846 0.4026 0.069 Uiso 1 1 calc R . .
C5 C 0.5975(4) 0.8859(4) 0.2336(4) 0.0504(14) Uani 1 1 d . . .
H5A H 0.6412 0.9508 0.2400 0.076 Uiso 1 1 calc R . .
H5B H 0.5935 0.8785 0.2879 0.076 Uiso 1 1 calc R . .
H5C H 0.5229 0.8699 0.2008 0.076 Uiso 1 1 calc R . .
C6 C 0.6323(5) 0.8108(4) 0.0774(3) 0.0485(13) Uani 1 1 d . . .
H6A H 0.5528 0.7815 0.0535 0.073 Uiso 1 1 calc R . .
H6B H 0.6709 0.7763 0.0455 0.073 Uiso 1 1 calc R . .
H6C H 0.6574 0.8755 0.0763 0.073 Uiso 1 1 calc R . .
C7 C 1.1138(4) 1.0318(3) 0.3560(3) 0.0413(12) Uani 1 1 d . . .
H7A H 1.1749 1.0855 0.3535 0.050 Uiso 1 1 calc R . .
H7B H 1.0980 1.0479 0.4110 0.050 Uiso 1 1 calc R . .
C8 C 1.1462(4) 0.9459(4) 0.3422(4) 0.0438(12) Uani 1 1 d . . .
H8A H 1.2105 0.9569 0.3862 0.053 Uiso 1 1 calc R . .
H8B H 1.1667 0.9322 0.2888 0.053 Uiso 1 1 calc R . .
C9 C 0.9457(5) 1.1035(3) 0.3110(4) 0.0507(14) Uani 1 1 d . . .
H9A H 1.0091 1.1621 0.3295 0.076 Uiso 1 1 calc R . .
H9B H 0.9109 1.0962 0.3566 0.076 Uiso 1 1 calc R . .
H9C H 0.8923 1.1046 0.2656 0.076 Uiso 1 1 calc R . .
C10 C 1.0415(4) 1.0250(4) 0.1870(3) 0.0431(12) Uani 1 1 d . . .
H10A H 0.9793 1.0141 0.1422 0.065 Uiso 1 1 calc R . .
H10B H 1.0793 0.9815 0.1695 0.065 Uiso 1 1 calc R . .
H10C H 1.0930 1.0892 0.2012 0.065 Uiso 1 1 calc R . .
C11 C 1.0743(5) 0.7492(4) 0.3151(4) 0.0494(13) Uani 1 1 d . . .
H11A H 1.1468 0.7641 0.3506 0.074 Uiso 1 1 calc R . .
H11B H 1.0794 0.7363 0.2576 0.074 Uiso 1 1 calc R . .
H11C H 1.0215 0.6942 0.3220 0.074 Uiso 1 1 calc R . .
C12 C 1.0376(4) 0.8687(4) 0.4521(3) 0.0410(11) Uani 1 1 d . . .
H12A H 0.9885 0.8134 0.4613 0.061 Uiso 1 1 calc R . .
H12B H 1.0156 0.9222 0.4732 0.061 Uiso 1 1 calc R . .
H12C H 1.1136 0.8821 0.4808 0.061 Uiso 1 1 calc R . .
C13 C 0.8898(3) 0.7872(3) 0.1589(3) 0.0306(10) Uani 1 1 d . . .
C14 C 0.8407(4) 0.6894(3) -0.0045(3) 0.0349(10) Uani 1 1 d . . .
C15 C 0.7352(5) 0.6258(3) -0.0242(3) 0.0446(12) Uani 1 1 d . . .
C16 C 0.6742(5) 0.5789(4) -0.1032(4) 0.0577(17) Uani 1 1 d . . .
C17 C 0.7196(7) 0.5974(5) -0.1662(4) 0.066(2) Uani 1 1 d . . .
C18 C 0.8211(6) 0.6620(5) -0.1519(4) 0.0584(16) Uani 1 1 d . . .
C19 C 0.8810(5) 0.7066(4) -0.0716(3) 0.0456(13) Uani 1 1 d . . .
C20 C 1.0258(4) 0.7069(3) 0.0949(3) 0.0333(10) Uani 1 1 d . . .
C21 C 1.0151(4) 0.6160(3) 0.0918(3) 0.0348(10) Uani 1 1 d . . .
C22 C 1.1020(4) 0.5851(4) 0.0999(3) 0.0408(11) Uani 1 1 d . . .
C23 C 1.2061(4) 0.6468(4) 0.1096(4) 0.0457(13) Uani 1 1 d . . .
C24 C 1.2218(4) 0.7383(4) 0.1126(4) 0.0460(13) Uani 1 1 d . . .
C25 C 1.1325(4) 0.7660(3) 0.1052(3) 0.0394(11) Uani 1 1 d . . .
F1 F 0.6895(3) 0.6032(3) 0.0371(2) 0.0667(10) Uani 1 1 d . . .
F2 F 0.5721(4) 0.5161(3) -0.1181(3) 0.0911(15) Uani 1 1 d . . .
F3 F 0.6601(5) 0.5509(4) -0.2445(2) 0.1063(18) Uani 1 1 d . . .
F4 F 0.8620(4) 0.6829(4) -0.2145(2) 0.1000(17) Uani 1 1 d . . .
F5 F 0.9824(3) 0.7711(3) -0.0577(2) 0.0629(10) Uani 1 1 d . . .
F6 F 0.9126(2) 0.55328(19) 0.0812(2) 0.0457(7) Uani 1 1 d . . .
F7 F 1.0872(3) 0.4969(2) 0.0982(2) 0.0547(8) Uani 1 1 d . . .
F8 F 1.2927(3) 0.6181(3) 0.1157(2) 0.0638(10) Uani 1 1 d . . .
F9 F 1.3231(2) 0.7968(3) 0.1198(3) 0.0669(10) Uani 1 1 d . . .
F10 F 1.1512(2) 0.8559(2) 0.1087(2) 0.0527(8) Uani 1 1 d . . .
B2 B 0.5068(4) 0.1894(4) 0.2369(3) 0.0316(11) Uani 1 1 d . . .
C26 C 0.4120(4) 0.1177(3) 0.1536(3) 0.0315(10) Uani 1 1 d . . .
C27 C 0.3155(4) 0.1264(3) 0.1187(3) 0.0367(11) Uani 1 1 d . . .
C28 C 0.2429(4) 0.0647(4) 0.0470(3) 0.0405(11) Uani 1 1 d . . .
C29 C 0.2653(4) -0.0108(4) 0.0038(3) 0.0437(12) Uani 1 1 d . . .
C30 C 0.3609(4) -0.0228(3) 0.0355(3) 0.0408(12) Uani 1 1 d . . .
C31 C 0.4310(4) 0.0400(3) 0.1072(3) 0.0344(10) Uani 1 1 d . . .
C32 C 0.5338(4) 0.1354(3) 0.3043(3) 0.0314(10) Uani 1 1 d . . .
C33 C 0.4699(4) 0.0471(3) 0.3047(3) 0.0348(10) Uani 1 1 d . . .
C34 C 0.4945(4) 0.0057(4) 0.3636(3) 0.0397(11) Uani 1 1 d . . .
C35 C 0.5871(5) 0.0533(4) 0.4269(3) 0.0430(12) Uani 1 1 d . . .
C36 C 0.6505(4) 0.1414(4) 0.4315(3) 0.0431(12) Uani 1 1 d . . .
C37 C 0.6221(4) 0.1807(3) 0.3724(3) 0.0356(10) Uani 1 1 d . . .
C38 C 0.6129(4) 0.2335(3) 0.1995(3) 0.0348(10) Uani 1 1 d . . .
C39 C 0.7113(4) 0.2188(3) 0.2083(3) 0.0332(10) Uani 1 1 d . . .
C40 C 0.7972(4) 0.2596(4) 0.1733(3) 0.0426(12) Uani 1 1 d . . .
C41 C 0.7817(4) 0.3119(4) 0.1243(4) 0.0477(14) Uani 1 1 d . . .
C42 C 0.6827(5) 0.3255(3) 0.1102(3) 0.0441(12) Uani 1 1 d . . .
C43 C 0.6019(4) 0.2871(3) 0.1474(3) 0.0365(11) Uani 1 1 d . . .
C44 C 0.4682(4) 0.2705(3) 0.2918(3) 0.0327(10) Uani 1 1 d . . .
C45 C 0.3744(4) 0.2437(3) 0.3218(3) 0.0367(11) Uani 1 1 d . . .
C46 C 0.3358(4) 0.3038(4) 0.3712(3) 0.0429(12) Uani 1 1 d . . .
C47 C 0.3939(4) 0.3973(3) 0.3958(3) 0.0412(12) Uani 1 1 d . . .
C48 C 0.4896(4) 0.4293(3) 0.3702(3) 0.0380(11) Uani 1 1 d . . .
C49 C 0.5239(4) 0.3662(3) 0.3205(3) 0.0345(10) Uani 1 1 d . . .
F11 F 0.2868(2) 0.1995(2) 0.1536(2) 0.0489(8) Uani 1 1 d . . .
F12 F 0.1505(3) 0.0789(2) 0.0162(2) 0.0588(9) Uani 1 1 d . . .
F13 F 0.1959(3) -0.0705(2) -0.0666(2) 0.0628(9) Uani 1 1 d . . .
F14 F 0.3843(3) -0.0968(2) -0.00446(19) 0.0514(8) Uani 1 1 d . . .
F15 F 0.5223(2) 0.02352(19) 0.13479(18) 0.0406(6) Uani 1 1 d . . .
F16 F 0.3767(2) -0.00614(19) 0.24529(18) 0.0425(7) Uani 1 1 d . . .
F17 F 0.4297(3) -0.0805(2) 0.3578(2) 0.0525(8) Uani 1 1 d . . .
F18 F 0.6145(3) 0.0139(3) 0.4830(2) 0.0582(9) Uani 1 1 d . . .
F19 F 0.7401(3) 0.1908(3) 0.4943(2) 0.0587(9) Uani 1 1 d . . .
F20 F 0.6873(2) 0.27049(19) 0.38284(19) 0.0453(7) Uani 1 1 d . . .
F21 F 0.7343(2) 0.1653(2) 0.2520(2) 0.0461(7) Uani 1 1 d . . .
F22 F 0.8924(2) 0.2450(2) 0.1877(2) 0.0541(8) Uani 1 1 d . . .
F23 F 0.8611(3) 0.3493(2) 0.0883(2) 0.0645(10) Uani 1 1 d . . .
F24 F 0.6656(3) 0.3767(2) 0.0608(2) 0.0609(9) Uani 1 1 d . . .
F25 F 0.5074(2) 0.3052(2) 0.13285(19) 0.0462(7) Uani 1 1 d . . .
F26 F 0.3128(2) 0.15165(18) 0.2993(2) 0.0462(7) Uani 1 1 d . . .
F27 F 0.2423(3) 0.2709(2) 0.3949(2) 0.0590(9) Uani 1 1 d . . .
F28 F 0.3575(3) 0.4587(2) 0.4417(2) 0.0570(9) Uani 1 1 d . . .
F29 F 0.5456(3) 0.52180(19) 0.3917(2) 0.0495(8) Uani 1 1 d . . .
F30 F 0.6191(2) 0.40613(19) 0.29958(19) 0.0431(7) Uani 1 1 d . . .
Br1 Br -0.02290(6) 0.50631(5) 0.70847(5) 0.0747(2) Uani 1 1 d . . .
C50 C 0.0271(5) 0.4649(5) 0.6132(4) 0.0591(16) Uani 1 1 d . . .
C51 C -0.0442(6) 0.3892(5) 0.5485(5) 0.0645(17) Uani 1 1 d . . .
D51 H -0.1170 0.3586 0.5523 0.077 Uiso 1 1 calc R . .
C52 C -0.0077(6) 0.3559(6) 0.4741(5) 0.076(2) Uani 1 1 d . . .
D52 H -0.0538 0.3033 0.4291 0.091 Uiso 1 1 calc R . .
C53 C 0.0981(8) 0.4067(7) 0.4747(5) 0.083(3) Uani 1 1 d . . .
D53 H 0.1251 0.3891 0.4275 0.100 Uiso 1 1 calc R . .
C54 C 0.1690(7) 0.4840(6) 0.5421(5) 0.076(2) Uani 1 1 d . . .
D54 H 0.2418 0.5166 0.5397 0.091 Uiso 1 1 calc R . .
C55 C 0.1316(5) 0.5114(5) 0.6110(5) 0.0652(18) Uani 1 1 d . . .
D55 H 0.1787 0.5626 0.6567 0.078 Uiso 1 1 calc R . .
C56 C 0.5857 0.3231 0.5761 0.086 Uiso 0.78 1 d P . .
D56A H 0.5676 0.3806 0.5871 0.103 Uiso 0.78 1 d P . .
D56B H 0.6340 0.3255 0.5371 0.103 Uiso 0.78 1 d P . .
Cl2 Cl 0.4598 0.2207 0.5323 0.114 Uani 0.78 1 d P A .
Cl3 Cl 0.6585 0.3148 0.6752 0.132 Uani 0.78 1 d P A .
C56' C 0.5191 0.2854 0.5363 0.086 Uiso 0.22 1 d P A 2
D56C H 0.5500 0.2909 0.4880 0.103 Uiso 0.22 1 d P A 2
D56D H 0.4917 0.3379 0.5482 0.103 Uiso 0.22 1 d P A 2
Cl2' Cl 0.3830 0.1906 0.4789 0.114 Uani 0.22 1 d P A 2
Cl3' Cl 0.6528 0.3431 0.6168 0.132 Uani 0.22 1 d P A 2
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
W1 H1 1.59(4) . ?
W1 C13 1.821(5) . ?
W1 P2 2.4861(12) . ?
W1 P3 2.5041(12) . ?
W1 Cl1 2.5524(12) . ?
W1 P4 2.5545(12) . ?
W1 P1 2.5710(13) . ?
P1 C4 1.814(5) . ?
P1 C3 1.815(5) . ?
P1 C1 1.831(5) . ?
P2 C6 1.806(6) . ?
P2 C5 1.807(5) . ?
P2 C2 1.825(5) . ?
P3 C9 1.809(5) . ?
P3 C10 1.814(5) . ?
P3 C7 1.829(5) . ?
P4 C11 1.812(5) . ?
P4 C12 1.814(5) . ?
P4 C8 1.833(5) . ?
B1 C13 1.512(7) . ?
B1 C14 1.578(7) . ?
B1 C20 1.591(7) . ?
C1 C2 1.525(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.520(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.375(7) . ?
C14 C19 1.395(7) . ?
C15 F1 1.361(7) . ?
C15 C16 1.371(8) . ?
C16 F2 1.347(7) . ?
C16 C17 1.366(10) . ?
C17 C18 1.354(10) . ?
C17 F3 1.355(7) . ?
C18 C19 1.380(8) . ?
C18 F4 1.344(7) . ?
C19 F5 1.352(7) . ?
C20 C25 1.384(7) . ?
C20 C21 1.388(7) . ?
C21 F6 1.361(5) . ?
C21 C22 1.373(7) . ?
C22 F7 1.342(6) . ?
C22 C23 1.374(7) . ?
C23 F8 1.345(6) . ?
C23 C24 1.385(8) . ?
C24 F9 1.337(6) . ?
C24 C25 1.371(7) . ?
C25 F10 1.352(6) . ?
B2 C26 1.651(7) . ?
B2 C38 1.654(7) . ?
B2 C44 1.656(7) . ?
B2 C32 1.664(7) . ?
C26 C27 1.382(7) . ?
C26 C31 1.406(6) . ?
C27 F11 1.354(5) . ?
C27 C28 1.376(7) . ?
C28 F12 1.357(6) . ?
C28 C29 1.382(7) . ?
C29 F13 1.339(6) . ?
C29 C30 1.380(8) . ?
C30 F14 1.351(6) . ?
C30 C31 1.370(7) . ?
C31 F15 1.347(5) . ?
C32 C37 1.388(7) . ?
C32 C33 1.394(7) . ?
C33 F16 1.358(5) . ?
C33 C34 1.390(7) . ?
C34 F17 1.340(6) . ?
C34 C35 1.375(8) . ?
C35 F18 1.339(6) . ?
C35 C36 1.363(8) . ?
C36 F19 1.352(6) . ?
C36 C37 1.382(7) . ?
C37 F20 1.368(5) . ?
C38 C39 1.374(6) . ?
C38 C43 1.402(7) . ?
C39 F21 1.335(6) . ?
C39 C40 1.414(7) . ?
C40 F22 1.338(6) . ?
C40 C41 1.356(8) . ?
C41 F23 1.349(6) . ?
C41 C42 1.377(8) . ?
C42 F24 1.354(6) . ?
C42 C43 1.380(7) . ?
C43 F25 1.359(6) . ?
C44 C49 1.387(6) . ?
C44 C45 1.392(6) . ?
C45 F26 1.356(5) . ?
C45 C46 1.381(7) . ?
C46 F27 1.345(5) . ?
C46 C47 1.364(7) . ?
C47 F28 1.346(6) . ?
C47 C48 1.384(7) . ?
C48 F29 1.349(5) . ?
C48 C49 1.378(7) . ?
C49 F30 1.361(5) . ?
Br1 C50 1.901(7) . ?
C50 C55 1.355(9) . ?
C50 C51 1.385(10) . ?
C51 C52 1.470(11) . ?
C51 D51 0.9500 . ?
C52 C53 1.373(11) . ?
C52 D52 0.9500 . ?
C53 C54 1.418(12) . ?
C53 D53 0.9500 . ?
C54 C55 1.376(10) . ?
C54 D54 0.9500 . ?
C55 D55 0.9500 . ?
C56 C56' 0.9488 . ?
C56 Cl3' 0.9541 . ?
C56 Cl2 1.8248 . ?
C56 Cl3 1.8901 . ?
C56 D56A 0.9900 . ?
C56 D56B 0.9900 . ?
C56 D56C 1.4365 . ?
C56 D56D 1.3666 . ?
Cl2 C56' 1.0593 . ?
Cl2 Cl2' 1.1472 . ?
Cl2 D56C 1.7607 . ?
Cl2 D56D 1.7114 . ?
Cl3 Cl3' 1.2018 . ?
C56' Cl3' 1.8813 . ?
C56' Cl2' 1.8823 . ?
C56' D56A 1.4310 . ?
C56' D56B 1.4432 . ?
C56' D56C 0.9900 . ?
C56' D56D 0.9900 . ?
Cl3' D56A 1.5015 . ?
Cl3' D56B 1.3063 . ?
