#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/08/7100840.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_7100840
loop_
_publ_author_name
'Alan Cowley'
'Jamie N. Jones'
_publ_section_title
;
pi-Indenyl tin(II) and lead(II) compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b410549d
_journal_year                    2005
_chemical_formula_sum            'C60 H92 Si8 Sn2'
_chemical_formula_weight         1275.44
_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                103.452(5)
_cell_angle_beta                 105.369(5)
_cell_angle_gamma                91.091(5)
_cell_formula_units_Z            2
_cell_length_a                   11.440(5)
_cell_length_b                   17.300(5)
_cell_length_c                   18.587(5)
_cell_measurement_temperature    153(2)
_cell_volume                     3437(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.232
_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               7100840
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
C1 C 0.0560(3) 0.4588(2) 0.6688(2) 0.0336(8) Uani 1 1 d . . .
C2 C 0.1396(3) 0.5234(2) 0.6722(2) 0.0325(8) Uani 1 1 d . . .
C3 C 0.1729(3) 0.57971(19) 0.74412(19) 0.0282(7) Uani 1 1 d . . .
C4 C 0.1017(3) 0.55216(19) 0.78886(19) 0.0282(7) Uani 1 1 d . . .
C5 C 0.0964(3) 0.5821(2) 0.8651(2) 0.0365(8) Uani 1 1 d . . .
C6 C 0.0218(4) 0.5420(2) 0.8937(3) 0.0429(9) Uani 1 1 d . . .
C7 C -0.0491(4) 0.4720(2) 0.8484(3) 0.0427(10) Uani 1 1 d . . .
C8 C -0.0473(3) 0.4407(2) 0.7745(2) 0.0361(8) Uani 1 1 d . . .
C9 C 0.0291(3) 0.47949(19) 0.7426(2) 0.0300(7) Uani 1 1 d . . .
C10 C -0.1899(4) 0.4185(4) 0.5529(3) 0.0598(13) Uani 1 1 d . . .
C11 C 0.0366(5) 0.3849(3) 0.5000(3) 0.0545(11) Uani 1 1 d . . .
C12 C -0.0420(6) 0.2821(3) 0.5939(3) 0.0618(14) Uani 1 1 d . . .
C13 C 0.3621(4) 0.6629(3) 0.6947(3) 0.0475(10) Uani 1 1 d . . .
C14 C 0.4042(4) 0.6613(3) 0.8640(2) 0.0531(11) Uani 1 1 d . . .
H14A H 0.4606 0.7096 0.8825 0.080 Uiso 1 1 calc R . .
H14B H 0.4496 0.6144 0.8536 0.080 Uiso 1 1 calc R . .
H14C H 0.3634 0.6571 0.9032 0.080 Uiso 1 1 calc R . .
C15 C 0.2154(4) 0.7618(3) 0.7903(3) 0.0523(11) Uani 1 1 d . . .
C16 C 0.3429(3) 0.30898(18) 0.81819(19) 0.0277(7) Uani 1 1 d . . .
C17 C 0.3334(3) 0.2942(2) 0.7382(2) 0.0304(7) Uani 1 1 d . . .
C18 C 0.4216(3) 0.34317(19) 0.7229(2) 0.0304(7) Uani 1 1 d . . .
C19 C 0.4952(3) 0.38677(18) 0.79798(19) 0.0260(7) Uani 1 1 d . . .
C20 C 0.5996(3) 0.4415(2) 0.8212(2) 0.0345(8) Uani 1 1 d . . .
C21 C 0.6554(3) 0.4715(2) 0.8975(2) 0.0389(9) Uani 1 1 d . . .
C22 C 0.6113(3) 0.4497(2) 0.9538(2) 0.0393(9) Uani 1 1 d . . .
C23 C 0.5085(3) 0.3978(2) 0.9339(2) 0.0329(8) Uani 1 1 d . . .
C24 C 0.4478(3) 0.36550(18) 0.85553(19) 0.0272(7) Uani 1 1 d . . .
C25 C 0.2409(6) 0.3098(5) 0.9562(3) 0.079(2) Uani 1 1 d . . .
C26 C 0.0899(4) 0.2352(3) 0.7937(3) 0.0447(10) Uani 1 1 d . . .
C27 C 0.3107(4) 0.1570(3) 0.8660(4) 0.0862(19) Uani 1 1 d . . .
H27A H 0.3921 0.1668 0.9024 0.129 Uiso 1 1 calc R . .
H27B H 0.3163 0.1282 0.8151 0.129 Uiso 1 1 calc R . .
H27C H 0.2579 0.1249 0.8837 0.129 Uiso 1 1 calc R . .
C28 C 0.3332(4) 0.2633(3) 0.5539(3) 0.0520(11) Uani 1 1 d . . .
C29 C 0.6057(4) 0.2948(4) 0.6340(3) 0.0547(12) Uani 1 1 d . . .
C30 C 0.4545(7) 0.4321(4) 0.6031(4) 0.0698(16) Uani 1 1 d . . .
C31 C 0.6751(3) -0.20363(18) 0.76226(19) 0.0266(7) Uani 1 1 d . . .
C32 C 0.6276(3) -0.17797(19) 0.69446(19) 0.0264(7) Uani 1 1 d . . .
C33 C 0.5455(3) -0.11716(19) 0.70457(19) 0.0287(7) Uani 1 1 d . . .
C34 C 0.5371(3) -0.10821(19) 0.78244(18) 0.0260(7) Uani 1 1 d . . .
C35 C 0.4689(3) -0.0591(2) 0.8254(2) 0.0341(8) Uani 1 1 d . . .
C36 C 0.4805(3) -0.0617(2) 0.8993(2) 0.0385(9) Uani 1 1 d . . .
C37 C 0.5577(3) -0.1123(2) 0.9341(2) 0.0388(9) Uani 1 1 d . . .
C38 C 0.6254(3) -0.1613(2) 0.8944(2) 0.0325(8) Uani 1 1 d . . .
C39 C 0.6166(3) -0.16051(17) 0.81744(18) 0.0250(7) Uani 1 1 d . . .
C40 C 0.7183(5) -0.3684(3) 0.7925(4) 0.0582(13) Uani 1 1 d . . .
C41 C 0.8433(4) -0.3083(3) 0.6886(3) 0.0590(12) Uani 1 1 d . . .
H41A H 0.9057 -0.3459 0.6966 0.089 Uiso 1 1 calc R . .
H41B H 0.8782 -0.2608 0.6790 0.089 Uiso 1 1 calc R . .
H41C H 0.7751 -0.3338 0.6443 0.089 Uiso 1 1 calc R . .
C42 C 0.9186(4) -0.2336(3) 0.8623(3) 0.0476(10) Uani 1 1 d . . .
C43 C 0.2848(4) -0.1301(3) 0.6127(4) 0.0576(13) Uani 1 1 d . . .
C44 C 0.4873(5) -0.1168(3) 0.5368(2) 0.0660(14) Uani 1 1 d . . .
H44A H 0.5722 -0.0969 0.5464 0.099 Uiso 1 1 calc R . .
H44B H 0.4356 -0.0962 0.4955 0.099 Uiso 1 1 calc R . .
H44C H 0.4799 -0.1752 0.5215 0.099 Uiso 1 1 calc R . .
C45 C 0.4365(4) 0.0277(3) 0.6487(3) 0.0474(10) Uani 1 1 d . . .
C46 C 0.9066(3) 0.02768(18) 0.73059(18) 0.0253(7) Uani 1 1 d . . .
C47 C 0.8277(3) 0.08519(18) 0.75398(19) 0.0257(7) Uani 1 1 d . . .
C48 C 0.8504(3) 0.10961(17) 0.83478(18) 0.0237(6) Uani 1 1 d . . .
C49 C 0.9556(3) 0.07007(17) 0.86491(17) 0.0217(6) Uani 1 1 d . . .
C50 C 1.0232(3) 0.0723(2) 0.9410(2) 0.0293(7) Uani 1 1 d . . .
C51 C 1.1193(3) 0.0268(2) 0.9534(2) 0.0338(8) Uani 1 1 d . . .
C52 C 1.1519(3) -0.0231(2) 0.8918(2) 0.0321(8) Uani 1 1 d . . .
C53 C 1.0893(3) -0.0274(2) 0.8174(2) 0.0285(7) Uani 1 1 d . . .
C54 C 0.9896(3) 0.02019(18) 0.80197(17) 0.0233(6) Uani 1 1 d . . .
C55 C 1.0676(5) 0.0389(3) 0.6267(3) 0.0557(12) Uani 1 1 d . . .
C56 C 0.9222(4) -0.1176(3) 0.6023(2) 0.0557(11) Uani 1 1 d . . .
H56A H 0.9893 -0.1352 0.6383 0.084 Uiso 1 1 calc R . .
H56B H 0.9322 -0.1336 0.5502 0.084 Uiso 1 1 calc R . .
H56C H 0.8448 -0.1423 0.6028 0.084 Uiso 1 1 calc R . .
C57 C 0.7935(4) 0.0281(4) 0.5657(2) 0.0727(16) Uani 1 1 d . . .
H57A H 0.7164 0.0071 0.5704 0.109 Uiso 1 1 calc R . .
H57B H 0.7973 0.0091 0.5125 0.109 Uiso 1 1 calc R . .
H57C H 0.7988 0.0865 0.5796 0.109 Uiso 1 1 calc R . .
C58 C 0.8630(5) 0.2800(3) 0.9301(3) 0.0576(13) Uani 1 1 d . . .
C59 C 0.7268(6) 0.1495(3) 0.9656(3) 0.0588(13) Uani 1 1 d . . .
C60 C 0.6257(6) 0.1982(4) 0.8167(3) 0.0746(18) Uani 1 1 d . . .
Si1 Si -0.03383(10) 0.38579(6) 0.57973(6) 0.0407(2) Uani 1 1 d . . .
Si2 Si 0.28828(8) 0.66667(5) 0.77365(6) 0.0320(2) Uani 1 1 d . . .
Si3 Si 0.24585(9) 0.25419(6) 0.85968(6) 0.0355(2) Uani 1 1 d . . .
Si4 Si 0.45358(10) 0.33420(6) 0.62839(6) 0.0387(2) Uani 1 1 d . . .
Si5 Si 0.78855(8) -0.27884(5) 0.77591(6) 0.0309(2) Uani 1 1 d . . .
Si6 Si 0.43856(9) -0.08264(6) 0.62611(6) 0.0347(2) Uani 1 1 d . . .
Si7 Si 0.92293(9) -0.00721(6) 0.63163(5) 0.0358(2) Uani 1 1 d . . .
Si8 Si 0.76644(9) 0.18443(5) 0.88686(5) 0.0299(2) Uani 1 1 d . . .
Sn1 Sn 0.26205(2) 0.436111(13) 0.763359(13) 0.02814(7) Uani 1 1 d . . .
Sn2 Sn 0.759984(19) -0.046641(12) 0.783568(13) 0.02424(7) Uani 1 1 d . . .
H2 H 0.172(3) 0.522(2) 0.633(2) 0.041(11) Uiso 1 1 d . . .
H5 H 0.138(4) 0.627(2) 0.895(2) 0.044(11) Uiso 1 1 d . . .
H6 H 0.026(3) 0.561(2) 0.944(2) 0.036(10) Uiso 1 1 d . . .
H7 H -0.093(3) 0.446(2) 0.868(2) 0.038(10) Uiso 1 1 d . . .
H8 H -0.093(3) 0.398(2) 0.745(2) 0.033(10) Uiso 1 1 d . . .
H10A H -0.239(5) 0.381(3) 0.513(3) 0.081(17) Uiso 1 1 d . . .
H10B H -0.234(4) 0.419(3) 0.587(3) 0.064(15) Uiso 1 1 d . . .
H11A H 0.002(5) 0.349(3) 0.459(3) 0.073(16) Uiso 1 1 d . . .
H12A H 0.043(5) 0.259(3) 0.608(3) 0.091(19) Uiso 1 1 d . . .
H12B H -0.089(5) 0.250(3) 0.549(3) 0.083(17) Uiso 1 1 d . . .
H13A H 0.296(4) 0.664(2) 0.651(3) 0.053(12) Uiso 1 1 d . . .
H13B H 0.418(5) 0.707(3) 0.706(3) 0.079(16) Uiso 1 1 d . . .
H13C H 0.391(4) 0.615(3) 0.683(3) 0.072(16) Uiso 1 1 d . . .
H15A H 0.156(4) 0.765(2) 0.742(2) 0.048(12) Uiso 1 1 d . . .
H15B H 0.181(4) 0.770(3) 0.830(3) 0.069(15) Uiso 1 1 d . . .
H15C H 0.277(4) 0.805(3) 0.800(3) 0.069(14) Uiso 1 1 d . . .
H17 H 0.275(3) 0.254(2) 0.697(2) 0.035(9) Uiso 1 1 d . . .
H20 H 0.627(3) 0.457(2) 0.784(2) 0.040(10) Uiso 1 1 d . . .
H21 H 0.727(3) 0.508(2) 0.9129(19) 0.033(9) Uiso 1 1 d . . .
H22 H 0.649(3) 0.466(2) 1.002(2) 0.040(11) Uiso 1 1 d . . .
H23 H 0.478(3) 0.385(2) 0.971(2) 0.037(10) Uiso 1 1 d . . .
H24B H 0.886(5) -0.217(3) 0.910(3) 0.079(16) Uiso 1 1 d . . .
H25A H 0.187(6) 0.287(4) 0.975(3) 0.10(2) Uiso 1 1 d . . .
H25B H 0.213(3) 0.357(2) 0.952(2) 0.017(10) Uiso 1 1 d . . .
H26A H 0.048(4) 0.284(3) 0.791(3) 0.076(15) Uiso 1 1 d . . .
H26B H 0.088(5) 0.212(3) 0.745(3) 0.080(18) Uiso 1 1 d . . .
H28A H 0.249(4) 0.274(2) 0.552(2) 0.057(12) Uiso 1 1 d . . .
H28B H 0.339(4) 0.261(3) 0.500(3) 0.079(16) Uiso 1 1 d . . .
H29A H 0.606(4) 0.248(3) 0.647(3) 0.058(15) Uiso 1 1 d . . .
H29B H 0.628(5) 0.294(3) 0.588(3) 0.081(16) Uiso 1 1 d . . .
H30A H 0.472(4) 0.426(3) 0.556(3) 0.078(16) Uiso 1 1 d . . .
H32 H 0.651(3) -0.1967(19) 0.6476(19) 0.026(8) Uiso 1 1 d . . .
H35 H 0.423(3) -0.028(2) 0.804(2) 0.032(10) Uiso 1 1 d . . .
H36 H 0.437(4) -0.028(2) 0.924(2) 0.048(11) Uiso 1 1 d . . .
H37 H 0.567(3) -0.114(2) 0.986(2) 0.042(10) Uiso 1 1 d . . .
H38 H 0.682(3) -0.193(2) 0.921(2) 0.035(10) Uiso 1 1 d . . .
H40A H 0.646(5) -0.394(3) 0.747(3) 0.066(14) Uiso 1 1 d . . .
H40B H 0.771(5) -0.406(3) 0.793(3) 0.070(15) Uiso 1 1 d . . .
H42A H 0.963(5) -0.189(3) 0.856(3) 0.080(16) Uiso 1 1 d . . .
H43A H 0.229(5) -0.115(3) 0.575(3) 0.070(14) Uiso 1 1 d . . .
H43B H 0.289(4) -0.186(3) 0.598(3) 0.062(14) Uiso 1 1 d . . .
H45A H 0.413(4) 0.047(3) 0.694(3) 0.064(14) Uiso 1 1 d . . .
H47 H 0.765(3) 0.1049(19) 0.7223(19) 0.024(8) Uiso 1 1 d . . .
H50 H 1.003(3) 0.1027(19) 0.981(2) 0.024(9) Uiso 1 1 d . . .
H51 H 1.159(3) 0.029(2) 0.999(2) 0.034(10) Uiso 1 1 d . . .
H52 H 1.218(3) -0.055(2) 0.9012(19) 0.030(9) Uiso 1 1 d . . .
H53 H 1.105(3) -0.0620(19) 0.7766(18) 0.018(8) Uiso 1 1 d . . .
H55A H 1.141(4) 0.028(3) 0.666(3) 0.058(13) Uiso 1 1 d . . .
H58A H 0.885(4) 0.296(3) 0.893(3) 0.065(15) Uiso 1 1 d . . .
H58B H 0.937(5) 0.270(3) 0.968(3) 0.081(18) Uiso 1 1 d . . .
H59A H 0.677(4) 0.186(3) 0.989(2) 0.057(12) Uiso 1 1 d . . .
H59B H 0.680(5) 0.107(3) 0.946(3) 0.071(18) Uiso 1 1 d . . .
H59C H 0.799(6) 0.145(4) 1.008(4) 0.12(2) Uiso 1 1 d . . .
H60A H 0.651(5) 0.224(3) 0.777(3) 0.081(17) Uiso 1 1 d . . .
H60B H 0.582(4) 0.231(3) 0.836(3) 0.056(13) Uiso 1 1 d . . .
H55C H 1.063(5) 0.097(3) 0.634(3) 0.086(17) Uiso 1 1 d . . .
H26C H 0.034(4) 0.205(3) 0.813(3) 0.066(13) Uiso 1 1 d . . .
H25C H 0.328(6) 0.317(4) 1.001(4) 0.11(2) Uiso 1 1 d . . .
H30B H 0.376(5) 0.453(3) 0.599(3) 0.086(19) Uiso 1 1 d . . .
H10C H -0.189(5) 0.470(3) 0.542(3) 0.081(17) Uiso 1 1 d . . .
H55B H 1.083(4) 0.021(3) 0.585(3) 0.059(13) Uiso 1 1 d . . .
H29C H 0.660(5) 0.333(3) 0.676(3) 0.084(17) Uiso 1 1 d . . .
H28C H 0.332(4) 0.211(3) 0.566(3) 0.078(17) Uiso 1 1 d . . .
H45B H 0.519(5) 0.053(3) 0.658(3) 0.073(15) Uiso 1 1 d . . .
H42C H 0.976(5) -0.268(3) 0.872(3) 0.076(15) Uiso 1 1 d . . .
H58C H 0.810(5) 0.317(4) 0.952(3) 0.100(19) Uiso 1 1 d . . .
H12C H -0.081(5) 0.280(3) 0.631(3) 0.078(17) Uiso 1 1 d . . .
H11C H 0.117(5) 0.376(3) 0.514(3) 0.071(16) Uiso 1 1 d . . .
H11B H 0.032(5) 0.435(3) 0.484(3) 0.087(17) Uiso 1 1 d . . .
H45C H 0.384(5) 0.043(3) 0.615(3) 0.083(18) Uiso 1 1 d . . .
H40C H 0.693(5) -0.352(3) 0.834(3) 0.076(18) Uiso 1 1 d . . .
H43C H 0.255(5) -0.118(3) 0.657(3) 0.080(18) Uiso 1 1 d . . .
H60C H 0.579(6) 0.156(4) 0.787(4) 0.12(3) Uiso 1 1 d . . .
H31C H 0.514(6) 0.467(4) 0.638(4) 0.11(3) Uiso 1 1 d . . .
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
C1 C2 1.436(5) . ?
C1 C9 1.451(5) . ?
C1 Si1 1.862(4) . ?
C1 Sn1 2.639(4) . ?
C2 C3 1.411(5) . ?
C3 C4 1.453(4) . ?
C3 Si2 1.861(3) . ?
C4 C5 1.410(5) . ?
C4 C9 1.446(5) . ?
C5 C6 1.372(5) . ?
C6 C7 1.400(6) . ?
C7 C8 1.359(6) . ?
C8 C9 1.416(5) . ?
C10 Si1 1.859(5) . ?
C11 Si1 1.863(5) . ?
C12 Si1 1.877(5) . ?
C13 Si2 1.867(4) . ?
C14 Si2 1.866(4) . ?
C15 Si2 1.857(4) . ?
C16 C17 1.422(5) . ?
C16 C24 1.441(4) . ?
C16 Si3 1.865(3) . ?
C17 C18 1.431(4) . ?
C17 Sn1 2.580(3) . ?
C18 C19 1.445(5) . ?
C18 Si4 1.861(3) . ?
C18 Sn1 2.600(3) . ?
C19 C20 1.415(4) . ?
C19 C24 1.434(4) . ?
C20 C21 1.361(5) . ?
C21 C22 1.396(5) . ?
C22 C23 1.379(5) . ?
C23 C24 1.410(5) . ?
C25 Si3 1.844(6) . ?
C26 Si3 1.851(4) . ?
C27 Si3 1.867(5) . ?
C28 Si4 1.858(5) . ?
C29 Si4 1.868(5) . ?
C30 Si4 1.860(5) . ?
C31 C32 1.410(4) . ?
C31 C39 1.443(4) . ?
C31 Si5 1.867(3) . ?
C32 C33 1.437(4) . ?
C32 Sn2 2.643(3) . ?
C33 C34 1.448(5) . ?
C33 Si6 1.862(3) . ?
C33 Sn2 2.610(3) . ?
C34 C35 1.416(5) . ?
C34 C39 1.435(4) . ?
C35 C36 1.356(5) . ?
C36 C37 1.399(5) . ?
C37 C38 1.379(5) . ?
C38 C39 1.409(5) . ?
C40 Si5 1.857(5) . ?
C41 Si5 1.858(4) . ?
C42 Si5 1.873(4) . ?
C43 Si6 1.857(5) . ?
C44 Si6 1.861(4) . ?
C45 Si6 1.859(4) . ?
C46 C47 1.426(4) . ?
C46 C54 1.447(4) . ?
C46 Si7 1.858(3) . ?
C46 Sn2 2.612(3) . ?
C47 C48 1.413(4) . ?
C47 Sn2 2.617(3) . ?
C48 C49 1.443(4) . ?
C48 Si8 1.869(3) . ?
C49 C50 1.411(4) . ?
C49 C54 1.431(4) . ?
C50 C51 1.366(5) . ?
C51 C52 1.404(5) . ?
C52 C53 1.362(5) . ?
C53 C54 1.426(4) . ?
C55 Si7 1.856(5) . ?
C56 Si7 1.860(4) . ?
C57 Si7 1.868(4) . ?
C58 Si8 1.855(5) . ?
C59 Si8 1.862(5) . ?
C60 Si8 1.843(5) . ?
