#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060284.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_4060284
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om048974d
_journal_year                    2005
_chemical_formula_sum            'C45 H73.5 Cr4 F6 N0.5 O8 P2'
_chemical_formula_weight         1133.48
_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                107.471(3)
_cell_angle_beta                 96.077(3)
_cell_angle_gamma                108.788(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2582(15)
_cell_length_b                   12.9503(15)
_cell_length_c                   19.721(3)
_cell_measurement_temperature    295(2)
_cell_volume                     2755.1(6)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.366
_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_original_formula_sum        'C45 H73.50 Cr4 F6 N0.50 O8 P2'
_cod_database_code               4060284
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
Cr1 Cr 0.19435(10) 0.25249(10) 0.38335(6) 0.0411(3) Uani 1 1 d . . .
Cr2 Cr -0.04793(10) 0.09737(10) 0.29966(6) 0.0415(3) Uani 1 1 d . . .
Cr3 Cr 0.23119(10) -0.20810(10) 0.24623(6) 0.0415(3) Uani 1 1 d . . .
Cr4 Cr 0.25298(10) -0.10511(11) 0.13095(6) 0.0432(3) Uani 1 1 d . . .
P1 P 0.16030(17) 0.01064(17) 0.26586(11) 0.0422(5) Uani 1 1 d . . .
O1 O 0.2363(4) 0.1290(4) 0.3249(3) 0.0510(13) Uani 1 1 d . . .
O2 O 0.0303(4) -0.0041(4) 0.2552(3) 0.0504(13) Uani 1 1 d . . .
O3 O 0.1763(4) -0.0860(4) 0.2908(3) 0.0479(13) Uani 1 1 d . . .
O4 O 0.1978(4) 0.0029(4) 0.1931(3) 0.0485(13) Uani 1 1 d . . .
O5 O 0.0492(4) 0.1459(4) 0.3979(3) 0.0501(13) Uani 1 1 d . . .
O6 O 0.0773(4) 0.2419(4) 0.3025(3) 0.0434(12) Uani 1 1 d . . .
O7 O 0.1456(4) -0.2431(4) 0.1466(3) 0.0485(13) Uani 1 1 d . . .
O8 O 0.3561(4) -0.1099(4) 0.2127(3) 0.0458(12) Uani 1 1 d . . .
C1 C 0.0562(8) 0.0607(8) 0.4292(5) 0.074(3) Uani 1 1 d . . .
H1A H -0.0013 -0.0146 0.3991 0.111 Uiso 1 1 calc R . .
H1B H 0.0409 0.0817 0.4772 0.111 Uiso 1 1 calc R . .
H1C H 0.1339 0.0581 0.4322 0.111 Uiso 1 1 calc R . .
C2 C 0.1122(8) 0.2496(8) 0.2353(5) 0.074(3) Uani 1 1 d . . .
H2A H 0.1187 0.3240 0.2325 0.112 Uiso 1 1 calc R . .
H2B H 0.0538 0.1885 0.1943 0.112 Uiso 1 1 calc R . .
H2C H 0.1872 0.2413 0.2349 0.112 Uiso 1 1 calc R . .
C3 C 0.0205(7) -0.2764(8) 0.1295(5) 0.073(3) Uani 1 1 d . . .
H3A H -0.0105 -0.2873 0.1707 0.109 Uiso 1 1 calc R . .
H3B H -0.0138 -0.3480 0.0883 0.109 Uiso 1 1 calc R . .
H3C H 0.0014 -0.2164 0.1181 0.109 Uiso 1 1 calc R . .
C4 C 0.4468(7) -0.0046(8) 0.2628(5) 0.067(3) Uani 1 1 d . . .
H4A H 0.4293 0.0613 0.2601 0.101 Uiso 1 1 calc R . .
H4B H 0.5216 0.0008 0.2504 0.101 Uiso 1 1 calc R . .
H4C H 0.4504 -0.0055 0.3115 0.101 Uiso 1 1 calc R . .
C5 C 0.3325(10) 0.4252(8) 0.4077(5) 0.077(3) Uani 1 1 d . . .
C6 C 0.2479(9) 0.4414(7) 0.4426(6) 0.070(3) Uani 1 1 d . . .
C7 C 0.2372(9) 0.3868(8) 0.4921(5) 0.069(3) Uani 1 1 d . . .
C8 C 0.3235(10) 0.3352(8) 0.4902(5) 0.079(3) Uani 1 1 d . . .
C9 C 0.3826(8) 0.3614(9) 0.4346(6) 0.082(3) Uani 1 1 d . . .
C10 C 0.3728(12) 0.4756(11) 0.3493(7) 0.154(6) Uani 1 1 d . . .
H10A H 0.3149 0.5022 0.3315 0.231 Uiso 1 1 calc R . .
H10B H 0.3814 0.4162 0.3096 0.231 Uiso 1 1 calc R . .
H10C H 0.4473 0.5399 0.3702 0.231 Uiso 1 1 calc R . .
C11 C 0.1697(12) 0.5087(10) 0.4279(8) 0.147(6) Uani 1 1 d . . .
H11A H 0.2191 0.5870 0.4345 0.220 Uiso 1 1 calc R . .
H11B H 0.1182 0.5104 0.4614 0.220 Uiso 1 1 calc R . .
H11C H 0.1231 0.4703 0.3788 0.220 Uiso 1 1 calc R . .
C12 C 0.1539(12) 0.3837(12) 0.5431(6) 0.150(6) Uani 1 1 d . . .
H12A H 0.1887 0.3753 0.5861 0.225 Uiso 1 1 calc R . .
H12B H 0.0806 0.3188 0.5192 0.225 Uiso 1 1 calc R . .
H12C H 0.1394 0.4549 0.5565 0.225 Uiso 1 1 calc R . .
C13 C 0.3490(15) 0.2646(12) 0.5343(8) 0.193(9) Uani 1 1 d . . .
H13A H 0.2838 0.2394 0.5562 0.290 Uiso 1 1 calc R . .
H13B H 0.4196 0.3120 0.5718 0.290 Uiso 1 1 calc R . .
H13C H 0.3599 0.1978 0.5028 0.290 Uiso 1 1 calc R . .
C14 C 0.4817(9) 0.3221(12) 0.4124(9) 0.181(8) Uani 1 1 d . . .
H14A H 0.4628 0.2827 0.3605 0.272 Uiso 1 1 calc R . .
H14B H 0.4910 0.2700 0.4363 0.272 Uiso 1 1 calc R . .
H14C H 0.5540 0.3889 0.4263 0.272 Uiso 1 1 calc R . .
C15 C -0.2052(8) 0.1451(9) 0.3122(6) 0.075(3) Uani 1 1 d . . .
C16 C -0.2008(7) 0.1176(9) 0.2407(6) 0.072(3) Uani 1 1 d . . .
C17 C -0.2090(7) 0.0045(8) 0.2113(5) 0.059(2) Uani 1 1 d . . .
C18 C -0.2228(6) -0.0443(8) 0.2661(6) 0.061(2) Uani 1 1 d . . .
C19 C -0.2205(7) 0.0450(9) 0.3307(5) 0.065(2) Uani 1 1 d . . .
C20 C -0.2369(9) 0.0343(12) 0.4009(6) 0.118(4) Uani 1 1 d . . .
H20A H -0.1813 0.1022 0.4396 0.177 Uiso 1 1 calc R . .
H20B H -0.2242 -0.0339 0.4037 0.177 Uiso 1 1 calc R . .
H20C H -0.3159 0.0274 0.4054 0.177 Uiso 1 1 calc R . .
C21 C -0.1998(10) 0.2583(10) 0.3648(7) 0.138(6) Uani 1 1 d . . .
H21A H -0.1215 0.3160 0.3757 0.207 Uiso 1 1 calc R . .
H21B H -0.2186 0.2478 0.4089 0.207 Uiso 1 1 calc R . .
H21C H -0.2557 0.2838 0.3436 0.207 Uiso 1 1 calc R . .
C22 C -0.1882(11) 0.2017(12) 0.1985(8) 0.140(6) Uani 1 1 d . . .
H22A H -0.2628 0.2090 0.1868 0.210 Uiso 1 1 calc R . .
H22B H -0.1642 0.1718 0.1543 0.210 Uiso 1 1 calc R . .
H22C H -0.1299 0.2769 0.2280 0.210 Uiso 1 1 calc R . .
C23 C -0.2031(9) -0.0573(10) 0.1365(5) 0.098(4) Uani 1 1 d . . .
H23A H -0.2684 -0.0624 0.1024 0.148 Uiso 1 1 calc R . .
H23B H -0.2069 -0.1344 0.1318 0.148 Uiso 1 1 calc R . .
H23C H -0.1302 -0.0153 0.1265 0.148 Uiso 1 1 calc R . .
C24 C -0.2308(9) -0.1666(9) 0.2578(7) 0.112(4) Uani 1 1 d . . .
H24A H -0.2893 -0.2213 0.2147 0.168 Uiso 1 1 calc R . .
H24B H -0.2527 -0.1837 0.2997 0.168 Uiso 1 1 calc R . .
H24C H -0.1554 -0.1724 0.2538 0.168 Uiso 1 1 calc R . .
C25 C 0.3006(9) -0.2350(8) 0.3442(5) 0.066(2) Uani 1 1 d . . .
C26 C 0.1787(10) -0.2914(10) 0.3272(6) 0.073(3) Uani 1 1 d . . .
C27 C 0.1470(8) -0.3780(8) 0.2611(7) 0.072(3) Uani 1 1 d . . .
C28 C 0.2491(11) -0.3770(8) 0.2355(5) 0.069(3) Uani 1 1 d . . .
C29 C 0.3446(8) -0.2896(10) 0.2879(7) 0.073(3) Uani 1 1 d . . .
C30 C 0.3723(13) -0.1373(11) 0.4126(6) 0.146(6) Uani 1 1 d . . .
H30A H 0.3362 -0.0803 0.4238 0.218 Uiso 1 1 calc R . .
H30B H 0.4506 -0.1018 0.4064 0.218 Uiso 1 1 calc R . .
H30C H 0.3764 -0.1664 0.4518 0.218 Uiso 1 1 calc R . .
C31 C 0.0955(13) -0.2610(12) 0.3733(8) 0.150(6) Uani 1 1 d . . .
H31A H 0.0292 -0.2602 0.3432 0.225 Uiso 1 1 calc R . .
H31B H 0.1360 -0.1854 0.4104 0.225 Uiso 1 1 calc R . .
H31C H 0.0683 -0.3181 0.3957 0.225 Uiso 1 1 calc R . .
C32 C 0.0234(10) -0.4658(10) 0.2223(9) 0.161(7) Uani 1 1 d . . .
H32A H -0.0021 -0.5182 0.2481 0.242 Uiso 1 1 calc R . .
H32B H 0.0237 -0.5092 0.1734 0.242 Uiso 1 1 calc R . .
H32C H -0.0298 -0.4255 0.2208 0.242 Uiso 1 1 calc R . .
C33 C 0.2558(14) -0.4584(11) 0.1628(7) 0.146(6) Uani 1 1 d . . .
H33A H 0.3193 -0.4166 0.1450 0.220 Uiso 1 1 calc R . .
H33B H 0.1826 -0.4859 0.1280 0.220 Uiso 1 1 calc R . .
H33C H 0.2698 -0.5236 0.1699 0.220 Uiso 1 1 calc R . .
C34 C 0.4741(9) -0.2587(13) 0.2842(8) 0.141(6) Uani 1 1 d . . .
H34A H 0.4932 -0.3272 0.2750 0.211 Uiso 1 1 calc R . .
H34B H 0.5230 -0.2005 0.3297 0.211 Uiso 1 1 calc R . .
H34C H 0.4878 -0.2288 0.2455 0.211 Uiso 1 1 calc R . .
C35 C 0.1879(9) -0.1110(11) 0.0210(5) 0.072(3) Uani 1 1 d . . .
C36 C 0.2798(12) -0.0024(9) 0.0571(5) 0.077(3) Uani 1 1 d . . .
C37 C 0.3821(9) -0.0221(10) 0.0734(5) 0.073(3) Uani 1 1 d . . .
C38 C 0.3547(9) -0.1427(10) 0.0467(5) 0.072(3) Uani 1 1 d . . .
C39 C 0.2367(10) -0.1979(9) 0.0134(5) 0.071(3) Uani 1 1 d . . .
C40 C 0.0592(11) -0.1345(15) -0.0069(7) 0.149(6) Uani 1 1 d . . .
H40A H 0.0329 -0.0857 0.0293 0.223 Uiso 1 1 calc R . .
H40B H 0.0126 -0.2149 -0.0166 0.223 Uiso 1 1 calc R . .
H40C H 0.0505 -0.1178 -0.0509 0.223 Uiso 1 1 calc R . .
C41 C 0.2629(14) 0.1122(11) 0.0759(6) 0.138(6) Uani 1 1 d . . .
H41A H 0.3326 0.1731 0.1094 0.208 Uiso 1 1 calc R . .
H41B H 0.1963 0.1076 0.0981 0.208 Uiso 1 1 calc R . .
H41C H 0.2491 0.1290 0.0323 0.208 Uiso 1 1 calc R . .
C42 C 0.4998(11) 0.0682(11) 0.1080(6) 0.132(5) Uani 1 1 d . . .
H42A H 0.5417 0.0819 0.0711 0.198 Uiso 1 1 calc R . .
H42B H 0.5427 0.0429 0.1391 0.198 Uiso 1 1 calc R . .
H42C H 0.4924 0.1390 0.1365 0.198 Uiso 1 1 calc R . .
C43 C 0.4449(11) -0.1970(13) 0.0538(7) 0.132(5) Uani 1 1 d . . .
H43A H 0.4217 -0.2484 0.0804 0.197 Uiso 1 1 calc R . .
H43B H 0.5206 -0.1368 0.0793 0.197 Uiso 1 1 calc R . .
H43C H 0.4500 -0.2404 0.0061 0.197 Uiso 1 1 calc R . .
C44 C 0.1702(12) -0.3296(10) -0.0242(6) 0.132(5) Uani 1 1 d . . .
H44A H 0.2184 -0.3697 -0.0119 0.198 Uiso 1 1 calc R . .
H44B H 0.1524 -0.3488 -0.0760 0.198 Uiso 1 1 calc R . .
H44C H 0.0980 -0.3528 -0.0080 0.198 Uiso 1 1 calc R . .
P2 P 0.6477(4) 0.4618(4) 0.2243(2) 0.1091(11) Uani 1 1 d . . .
F1 F 0.5982(12) 0.3652(12) 0.2529(7) 0.233(5) Uani 1 1 d . . .
F2 F 0.7595(11) 0.4664(13) 0.2676(7) 0.243(5) Uani 1 1 d . . .
F3 F 0.5347(14) 0.4556(19) 0.1944(8) 0.357(12) Uani 1 1 d . . .
F4 F 0.7159(15) 0.5563(11) 0.2013(10) 0.326(9) Uani 1 1 d . . .
F5 F 0.6559(13) 0.3770(9) 0.1575(5) 0.238(6) Uani 1 1 d . . .
F6 F 0.6293(12) 0.5459(10) 0.2920(7) 0.243(6) Uani 1 1 d . . .
N1S N 0.458(3) 0.511(4) 0.024(3) 0.26(2) Uiso 0.50 1 d PD . .
C1S C 0.553(3) 0.566(5) 0.026(3) 0.25(2) Uiso 0.50 1 d PD . .
C2S C 0.678(3) 0.607(3) 0.0143(19) 0.182(13) Uiso 0.50 1 d PD . .
H2S1 H 0.7314 0.6451 0.0614 0.273 Uiso 0.50 1 d PR . .
H2S2 H 0.6895 0.6604 -0.0116 0.273 Uiso 0.50 1 d PR . .
H2S3 H 0.6940 0.5403 -0.0127 0.273 Uiso 0.50 1 d PR . .
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
Cr1 O1 1.923(5) . ?
Cr1 O6 1.969(5) . ?
Cr1 O5 1.980(5) . ?
Cr1 C7 2.199(8) . ?
Cr1 C5 2.201(9) . ?
Cr1 C6 2.207(8) . ?
Cr1 C9 2.211(9) . ?
Cr1 C8 2.223(8) . ?
Cr1 Cr2 2.9509(16) . ?
Cr2 O2 1.927(5) . ?
Cr2 O5 1.966(5) . ?
Cr2 O6 1.983(5) . ?
Cr2 C18 2.199(8) . ?
Cr2 C17 2.206(8) . ?
Cr2 C19 2.216(8) . ?
Cr2 C15 2.221(8) . ?
Cr2 C16 2.230(8) . ?
Cr3 O3 1.924(5) . ?
Cr3 O8 1.966(5) . ?
Cr3 O7 1.971(5) . ?
Cr3 C25 2.197(8) . ?
Cr3 C28 2.218(8) . ?
Cr3 C26 2.220(9) . ?
Cr3 C29 2.225(8) . ?
Cr3 C27 2.231(9) . ?
Cr3 Cr4 2.9560(16) . ?
Cr4 O4 1.917(5) . ?
Cr4 O8 1.971(5) . ?
Cr4 O7 1.981(5) . ?
Cr4 C35 2.200(8) . ?
Cr4 C38 2.213(9) . ?
Cr4 C39 2.222(8) . ?
Cr4 C37 2.229(9) . ?
Cr4 C36 2.231(9) . ?
P1 O2 1.526(5) . ?
P1 O1 1.534(5) . ?
P1 O3 1.534(5) . ?
P1 O4 1.537(5) . ?
O5 C1 1.437(9) . ?
O6 C2 1.456(9) . ?
O7 C3 1.424(9) . ?
O8 C4 1.433(9) . ?
C5 C6 1.341(13) . ?
C5 C9 1.365(14) . ?
C5 C10 1.537(14) . ?
C6 C7 1.362(13) . ?
C6 C11 1.547(14) . ?
C7 C8 1.419(13) . ?
C7 C12 1.507(14) . ?
C8 C9 1.441(14) . ?
C8 C13 1.514(13) . ?
C9 C14 1.517(13) . ?
C15 C16 1.358(13) . ?
C15 C19 1.410(13) . ?
C15 C21 1.497(13) . ?
C16 C17 1.369(12) . ?
C16 C22 1.538(14) . ?
C17 C18 1.406(12) . ?
C17 C23 1.475(12) . ?
C18 C19 1.431(12) . ?
C18 C24 1.512(12) . ?
C19 C20 1.460(13) . ?
C25 C26 1.386(13) . ?
C25 C29 1.387(13) . ?
C25 C30 1.483(13) . ?
C26 C27 1.357(13) . ?
C26 C31 1.505(12) . ?
C27 C28 1.396(13) . ?
C27 C32 1.515(13) . ?
C28 C29 1.382(13) . ?
C28 C33 1.532(13) . ?
C29 C34 1.523(12) . ?
C35 C36 1.400(14) . ?
C35 C39 1.413(12) . ?
C35 C40 1.513(13) . ?
C36 C37 1.383(13) . ?
C36 C41 1.506(13) . ?
C37 C38 1.400(13) . ?
C37 C42 1.463(14) . ?
C38 C39 1.372(13) . ?
C38 C43 1.505(12) . ?
C39 C44 1.529(14) . ?
P2 F3 1.414(11) . ?
P2 F4 1.469(12) . ?
P2 F5 1.478(9) . ?
P2 F1 1.503(12) . ?
P2 F2 1.509(12) . ?
P2 F6 1.539(10) . ?
N1S C1S 1.135(19) . ?
N1S C1S 1.14(5) 2_665 ?
N1S N1S 1.50(9) 2_665 ?
N1S C2S 1.76(6) 2_665 ?
C1S N1S 1.14(5) 2_665 ?
C1S C2S 1.53(2) . ?
C1S C1S 1.71(10) 2_665 ?
C2S N1S 1.76(6) 2_665 ?
