#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300446.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_4300446
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051289u
_journal_year                    2006
_chemical_formula_sum            'C32 H70 Fe O2 S2 Si2'
_chemical_formula_weight         663.03
_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                98.100(10)
_cell_angle_beta                 104.320(10)
_cell_angle_gamma                109.860(10)
_cell_formula_units_Z            2
_cell_length_a                   12.897(2)
_cell_length_b                   13.2170(10)
_cell_length_c                   13.2200(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1990.1(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.106
_refine_ls_R_factor_obs          0.0494
_refine_ls_wR_factor_obs         0.1311
_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               4300446
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
Fe1 Fe 0.72420(4) 0.08968(4) 0.32972(4) 0.0448(2) Uani 1 d . .
Si1 Si 0.62936(9) -0.22756(8) 0.25575(8) 0.0464(2) Uani 1 d . .
Si2 Si 0.93423(9) 0.26409(9) 0.19336(8) 0.0512(3) Uani 1 d . .
S1 S 0.58414(8) -0.08662(8) 0.26541(9) 0.0591(3) Uani 1 d . .
S2 S 0.90243(9) 0.18372(10) 0.31733(8) 0.0629(3) Uani 1 d . .
O1 O 0.6211(3) 0.1830(2) 0.3220(3) 0.0734(8) Uani 1 d . .
O2 O 0.7542(2) 0.1251(2) 0.4996(2) 0.0601(7) Uani 1 d . .
C1 C 0.6886(5) -0.2416(4) 0.1367(4) 0.0875(15) Uani 1 d . .
C2 C 0.4825(4) -0.3501(4) 0.2310(5) 0.085(2) Uani 1 d . .
C3 C 0.7427(4) -0.2151(4) 0.3898(4) 0.0768(13) Uani 1 d . .
C4 C 1.0876(5) 0.2698(6) 0.1969(5) 0.101(2) Uani 1 d . .
C5 C 0.9324(6) 0.4099(4) 0.2318(4) 0.096(2) Uani 1 d . .
C6 C 0.8211(4) 0.1810(4) 0.0550(3) 0.0750(13) Uani 1 d . .
C11 C 0.6309(6) -0.2062(5) 0.0428(4) 0.124(2) Uani 1 d . .
H11A H 0.6325(6) -0.1337(5) 0.0674(4) 0.185 Uiso 1 calc R .
H11B H 0.5518(6) -0.2581(5) 0.0100(4) 0.185 Uiso 1 calc R .
H11C H 0.6717(6) -0.2043(5) -0.0091(4) 0.185 Uiso 1 calc R .
C12 C 0.8215(5) -0.1552(5) 0.1760(6) 0.118(2) Uani 1 d . .
H12A H 0.8652(5) -0.1721(5) 0.2366(6) 0.177 Uiso 1 calc R .
H12B H 0.8251(5) -0.0812(5) 0.1966(6) 0.177 Uiso 1 calc R .
H12C H 0.8538(5) -0.1606(5) 0.1183(6) 0.177 Uiso 1 calc R .
C13 C 0.6875(6) -0.3563(4) 0.0982(5) 0.109(2) Uani 1 d . .
H13A H 0.7248(6) -0.3783(4) 0.1585(5) 0.163 Uiso 1 calc R .
H13B H 0.7283(6) -0.3541(4) 0.0464(5) 0.163 Uiso 1 calc R .
H13C H 0.6086(6) -0.4089(4) 0.0656(5) 0.163 Uiso 1 calc R .
C21 C 0.4108(5) -0.3238(5) 0.2945(6) 0.123(2) Uani 1 d . .
H21A H 0.4053(5) -0.2546(5) 0.2863(6) 0.184 Uiso 1 calc R .
H21B H 0.4463(5) -0.3181(5) 0.3692(6) 0.184 Uiso 1 calc R .
H21C H 0.3344(5) -0.3818(5) 0.2691(6) 0.184 Uiso 1 calc R .
C22 C 0.4058(5) -0.3713(5) 0.1101(6) 0.142(3) Uani 1 d . .
H22A H 0.4457(5) -0.3890(5) 0.0622(6) 0.213 Uiso 1 calc R .
H22B H 0.3925(5) -0.3057(5) 0.0998(6) 0.213 Uiso 1 calc R .
H22C H 0.3326(5) -0.4320(5) 0.0950(6) 0.213 Uiso 1 calc R .
C23 C 0.4946(4) -0.4594(4) 0.2412(5) 0.098(2) Uani 1 d . .
H23A H 0.5415(4) -0.4735(4) 0.1993(5) 0.146 Uiso 1 calc R .
H23B H 0.4191(4) -0.5187(4) 0.2154(5) 0.146 Uiso 1 calc R .
H23C H 0.5309(4) -0.4548(4) 0.3154(5) 0.146 Uiso 1 calc R .
C31 C 0.6793(6) -0.2304(6) 0.4793(4) 0.116(2) Uani 1 d . .
H31A H 0.6156(6) -0.3015(6) 0.4563(4) 0.174 Uiso 1 calc R .
H31B H 0.6506(6) -0.1728(6) 0.4896(4) 0.174 Uiso 1 calc R .
H31C H 0.7336(6) -0.2260(6) 0.5459(4) 0.174 Uiso 1 calc R .
C32 C 0.8384(5) -0.1031(4) 0.4350(5) 0.098(2) Uani 1 d . .
H32A H 0.8059(5) -0.0477(4) 0.4392(5) 0.147 Uiso 1 calc R .
H32B H 0.8863(5) -0.0902(4) 0.3891(5) 0.147 Uiso 1 calc R .
H32C H 0.8845(5) -0.0991(4) 0.5057(5) 0.147 Uiso 1 calc R .
C33 C 0.7940(4) -0.3040(4) 0.3827(4) 0.088(2) Uani 1 d . .
H33A H 0.7321(4) -0.3761(4) 0.3536(4) 0.132 Uiso 1 calc R .
H33B H 0.8402(4) -0.3002(4) 0.4534(4) 0.132 Uiso 1 calc R .
H33C H 0.8418(4) -0.2913(4) 0.3367(4) 0.132 Uiso 1 calc R .
C41 C 1.1221(5) 0.3074(7) 0.0999(6) 0.146(3) Uani 1 d . .
H41A H 1.1152(5) 0.3770(7) 0.0965(6) 0.219 Uiso 1 calc R .
H41B H 1.0716(5) 0.2525(7) 0.0345(6) 0.219 Uiso 1 calc R .
H41C H 1.2010(5) 0.3159(7) 0.1086(6) 0.219 Uiso 1 calc R .
C42 C 1.0987(6) 0.1599(7) 0.2028(6) 0.139(3) Uani 1 d . .
H42A H 1.0436(6) 0.1033(7) 0.1402(6) 0.208 Uiso 1 calc R .
H42B H 1.0837(6) 0.1399(7) 0.2663(6) 0.208 Uiso 1 calc R .
H42C H 1.1760(6) 0.1668(7) 0.2054(6) 0.208 Uiso 1 calc R .
C43 C 1.1781(5) 0.3554(8) 0.2994(6) 0.162(4) Uani 1 d . .
H43A H 1.1744(5) 0.4268(8) 0.2995(6) 0.243 Uiso 1 calc R .
H43B H 1.2544(5) 0.3599(8) 0.3010(6) 0.243 Uiso 1 calc R .
H43C H 1.1620(5) 0.3329(8) 0.3617(6) 0.243 Uiso 1 calc R .
C51 C 0.8038(6) 0.3993(5) 0.2029(6) 0.128(2) Uani 1 d . .
H51A H 0.7658(6) 0.3681(5) 0.1270(6) 0.191 Uiso 1 calc R .
H51B H 0.8022(6) 0.4714(5) 0.2222(6) 0.191 Uiso 1 calc R .
H51C H 0.7643(6) 0.3519(5) 0.2419(6) 0.191 Uiso 1 calc R .
C52 C 0.9955(7) 0.4941(5) 0.1737(6) 0.140(3) Uani 1 d . .
H52A H 0.9623(7) 0.4642(5) 0.0971(6) 0.210 Uiso 1 calc R .
H52B H 1.0767(7) 0.5074(5) 0.1953(6) 0.210 Uiso 1 calc R .
H52C H 0.9865(7) 0.5627(5) 0.1928(6) 0.210 Uiso 1 calc R .
C53 C 0.9875(8) 0.4606(5) 0.3538(5) 0.151(3) Uani 1 d . .
H53A H 1.0673(8) 0.4690(5) 0.3753(5) 0.227 Uiso 1 calc R .
H53B H 0.9461(8) 0.4125(5) 0.3912(5) 0.227 Uiso 1 calc R .
H53C H 0.9835(8) 0.5319(5) 0.3710(5) 0.227 Uiso 1 calc R .
C61 C 0.8428(6) 0.0777(5) 0.0107(5) 0.122(2) Uani 1 d . .
H61A H 0.9199(6) 0.1008(5) 0.0053(5) 0.183 Uiso 1 calc R .
H61B H 0.7871(6) 0.0390(5) -0.0593(5) 0.183 Uiso 1 calc R .
H61C H 0.8348(6) 0.0294(5) 0.0586(5) 0.183 Uiso 1 calc R .
C62 C 0.6992(4) 0.1365(5) 0.0603(4) 0.102(2) Uani 1 d . .
H62A H 0.6803(4) 0.1970(5) 0.0874(4) 0.154 Uiso 1 calc R .
H62B H 0.6935(4) 0.0872(5) 0.1074(4) 0.154 Uiso 1 calc R .
H62C H 0.6459(4) 0.0969(5) -0.0105(4) 0.154 Uiso 1 calc R .
C63 C 0.8241(5) 0.2498(5) -0.0309(4) 0.098(2) Uani 1 d . .
H63A H 0.9015(5) 0.2791(5) -0.0354(4) 0.147 Uiso 1 calc R .
H63B H 0.8015(5) 0.3098(5) -0.0108(4) 0.147 Uiso 1 calc R .
H63C H 0.7713(5) 0.2030(5) -0.0996(4) 0.147 Uiso 1 calc R .
C1T C 0.6478(6) 0.2849(4) 0.3990(5) 0.109(2) Uani 1 d . .
H1TA H 0.7242(6) 0.3388(4) 0.4071(5) 0.131 Uiso 1 calc R .
H1TB H 0.6460(6) 0.2709(4) 0.4688(5) 0.131 Uiso 1 calc R .
C2T C 0.5589(8) 0.3247(7) 0.3555(8) 0.177(3) Uani 1 d . .
H2TA H 0.5338(8) 0.3533(7) 0.4126(8) 0.212 Uiso 1 calc R .
H2TB H 0.5890(8) 0.3838(7) 0.3216(8) 0.212 Uiso 1 calc R .
C3T C 0.4622(7) 0.2315(9) 0.2767(8) 0.185(4) Uani 1 d . .
H3TA H 0.4288(7) 0.2559(9) 0.2155(8) 0.222 Uiso 1 calc R .
H3TB H 0.4023(7) 0.1995(9) 0.3085(8) 0.222 Uiso 1 calc R .
C4T C 0.5076(4) 0.1487(5) 0.2421(6) 0.108(2) Uani 1 d . .
H4TA H 0.4571(4) 0.0747(5) 0.2412(6) 0.130 Uiso 1 calc R .
H4TB H 0.5146(4) 0.1493(5) 0.1708(6) 0.130 Uiso 1 calc R .
C5T C 0.8657(4) 0.1832(5) 0.5803(4) 0.092(2) Uani 1 d . .
H5TA H 0.8965(4) 0.2607(5) 0.5788(4) 0.110 Uiso 1 calc R .
H5TB H 0.9200(4) 0.1509(5) 0.5677(4) 0.110 Uiso 1 calc R .
C6T C 0.8486(6) 0.1730(7) 0.6837(5) 0.159(4) Uani 1 d . .
H6TA H 0.9100(6) 0.1564(7) 0.7278(5) 0.191 Uiso 1 calc R .
H6TB H 0.8495(6) 0.2418(7) 0.7218(5) 0.191 Uiso 1 calc R .
C7T C 0.7377(6) 0.0842(6) 0.6619(4) 0.114(2) Uani 1 d . .
H7TA H 0.6993(6) 0.1006(6) 0.7128(4) 0.137 Uiso 1 calc R .
H7TB H 0.7470(6) 0.0151(6) 0.6669(4) 0.137 Uiso 1 calc R .
C8T C 0.6700(4) 0.0765(4) 0.5513(4) 0.0746(13) Uani 1 d . .
H8TA H 0.6223(4) -0.0003(4) 0.5135(4) 0.090 Uiso 1 calc R .
H8TB H 0.6198(4) 0.1169(4) 0.5526(4) 0.090 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
Fe1 O1 2.094(3) . ?
Fe1 O2 2.136(3) . ?
Fe1 S2 2.2711(12) . ?
Fe1 S1 2.2885(11) . ?
Si1 C1 1.925(5) . ?
Si1 C2 1.944(4) . ?
Si1 C3 1.943(5) . ?
Si1 S1 2.1294(14) . ?
Si2 C6 1.925(5) . ?
Si2 C5 1.932(5) . ?
Si2 C4 1.942(5) . ?
Si2 S2 2.1235(14) . ?
O1 C1T 1.446(6) . ?
O1 C4T 1.453(6) . ?
O2 C5T 1.434(5) . ?
O2 C8T 1.441(5) . ?
C1 C11 1.502(7) . ?
C1 C13 1.524(7) . ?
C1 C12 1.605(8) . ?
C2 C21 1.483(8) . ?
C2 C23 1.526(6) . ?
C2 C22 1.586(8) . ?
C3 C32 1.489(7) . ?
C3 C33 1.534(6) . ?
C3 C31 1.595(8) . ?
C4 C42 1.519(9) . ?
C4 C43 1.539(9) . ?
C4 C41 1.549(8) . ?
C5 C53 1.536(8) . ?
C5 C51 1.559(9) . ?
C5 C52 1.558(8) . ?
C6 C62 1.504(7) . ?
C6 C61 1.548(8) . ?
C6 C63 1.551(7) . ?
C1T C2T 1.445(9) . ?
C2T C3T 1.452(12) . ?
C3T C4T 1.476(9) . ?
C5T C6T 1.455(7) . ?
C6T C7T 1.437(8) . ?
C7T C8T 1.476(7) . ?
