#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/10/4021000.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_4021000
loop_
_publ_author_name
'Shaohua Huang'
'Zuo Xiao'
'Fudong Wang'
'Liangbing Gan'
'Xiang Zhang'
'Xiangqing Hu'
'Shiwei Zhang'
'Mujian Lu'
'Qinqi Pan'
'Li Xu'
_publ_section_title
;
 Selective Preparation of Oxygen-Rich [60]Fullerene
 Derivatives by Stepwise Addition of tert-Butylperoxy Radical
 and Further Functionalization of the Fullerene Mixed Peroxides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2442
_journal_page_last               2453
_journal_paper_doi               10.1021/jo049974q
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C72.5 H32 O11 S'
_chemical_formula_weight         1111.04
_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                98.93(3)
_cell_angle_beta                 96.53(3)
_cell_angle_gamma                105.99(3)
_cell_formula_units_Z            2
_cell_length_a                   10.124(2)
_cell_length_b                   10.340(2)
_cell_length_c                   23.975(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2350.9(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.570
_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        'C72.50 H32 O11 S'
_cod_database_code               4021000
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
S S 0.1305(3) -0.4219(3) -0.02204(12) 0.1378(10) Uani 1 1 d . . .
O1 O -0.2194(3) 0.2499(4) 0.30535(14) 0.0574(9) Uani 1 1 d . . .
O2 O -0.3681(4) 0.3706(5) 0.38682(14) 0.0819(12) Uani 1 1 d . . .
O3 O -0.3369(4) 0.5751(4) 0.34261(15) 0.0710(11) Uani 1 1 d . . .
HO3 H -0.3275 0.5321 0.3811 0.080 Uiso 1 1 d . . .
O4 O -0.4099(4) -0.1431(4) 0.2698(2) 0.0825(13) Uani 1 1 d . . .
O5 O -0.7657(5) -0.0747(6) 0.3443(3) 0.124(2) Uani 1 1 d . . .
O6 O -0.1180(3) 0.4655(3) 0.24997(15) 0.0590(9) Uani 1 1 d . . .
O7 O -0.3317(4) 0.6688(4) 0.14989(15) 0.0669(10) Uani 1 1 d . . .
O8 O -0.7139(5) 0.3213(8) 0.38642(18) 0.121(2) Uani 1 1 d . . .
O9 O -0.6630(6) -0.1442(7) 0.3555(3) 0.150(3) Uani 1 1 d . . .
O10A O -0.7569(11) 0.2356(10) 0.4151(4) 0.093(4) Uani 0.497(11) 1 d P . .
O10B O -0.8271(8) 0.3504(7) 0.3936(3) 0.066(3) Uani 0.503(11) 1 d P . .
O11 O -0.3946(4) 0.0427(5) 0.35288(18) 0.0863(13) Uani 1 1 d . . .
HO11 H -0.4699 -0.0460 0.3485 0.080 Uiso 1 1 d . . .
C1 C -0.3675(5) 0.2238(5) 0.2983(2) 0.0523(12) Uani 1 1 d . . .
C2 C -0.4331(5) 0.3227(5) 0.3291(2) 0.0556(13) Uani 1 1 d . . .
C3 C -0.5832(5) 0.2311(7) 0.3227(2) 0.0633(15) Uani 1 1 d . . .
C4 C -0.5938(5) 0.1015(7) 0.3085(2) 0.0625(15) Uani 1 1 d . . .
C5 C -0.4532(5) 0.0737(5) 0.3009(2) 0.0578(13) Uani 1 1 d . . .
C6 C -0.2904(4) 0.2545(5) 0.2509(2) 0.0467(11) Uani 1 1 d . . .
C7 C -0.2616(4) 0.3933(5) 0.2295(2) 0.0466(11) Uani 1 1 d . . .
C8 C -0.2951(4) 0.3524(5) 0.1652(2) 0.0480(12) Uani 1 1 d . . .
C9 C -0.3127(4) 0.2075(5) 0.1511(2) 0.0526(13) Uani 1 1 d . . .
C10 C -0.3164(5) 0.1462(5) 0.2010(2) 0.0528(12) Uani 1 1 d . . .
C11 C -0.4224(5) 0.4611(5) 0.3031(2) 0.0550(13) Uani 1 1 d . . .
C12 C -0.5636(5) 0.4796(5) 0.28440(19) 0.0528(12) Uani 1 1 d . . .
C13 C -0.5598(5) 0.5369(5) 0.2337(2) 0.0518(12) Uani 1 1 d . . .
C14 C -0.4337(5) 0.5238(4) 0.2119(2) 0.0455(11) Uani 1 1 d . . .
C15 C -0.3638(5) 0.4651(4) 0.2469(2) 0.0465(11) Uani 1 1 d . . .
C16 C -0.7069(6) 0.2855(6) 0.3274(2) 0.0662(15) Uani 1 1 d . . .
C17 C -0.8374(5) 0.1817(7) 0.2918(2) 0.0671(16) Uani 1 1 d . . .
C18 C -0.9053(5) 0.2522(7) 0.2540(2) 0.0642(15) Uani 1 1 d . . .
C19 C -0.8151(5) 0.3872(6) 0.2560(2) 0.0571(13) Uani 1 1 d . . .
C20 C -0.6904(5) 0.4064(6) 0.2962(2) 0.0573(13) Uani 1 1 d . . .
C21 C -0.7286(6) -0.0101(7) 0.2952(3) 0.0785(19) Uani 1 1 d . . .
C22 C -0.7317(6) -0.1016(6) 0.2394(3) 0.0756(18) Uani 1 1 d . . .
C23 C -0.8569(6) -0.1185(6) 0.2009(4) 0.0777(18) Uani 1 1 d . . .
C24 C -0.9271(5) -0.0261(6) 0.2240(3) 0.0736(17) Uani 1 1 d . . .
C25 C -0.8480(6) 0.0496(7) 0.2771(3) 0.0729(17) Uani 1 1 d . . .
C26 C -0.4632(5) -0.0388(5) 0.2496(3) 0.0688(16) Uani 1 1 d . . .
C27 C -0.6132(6) -0.1094(5) 0.2185(3) 0.0726(17) Uani 1 1 d . . .
C28 C -0.6160(6) -0.1359(5) 0.1594(3) 0.0765(18) Uani 1 1 d . . .
C29 C -0.4835(6) -0.0566(5) 0.1477(3) 0.0690(16) Uani 1 1 d . . .
C30 C -0.3988(5) 0.0144(5) 0.1999(2) 0.0559(13) Uani 1 1 d . . .
C31 C -0.9105(6) 0.1681(7) 0.0615(2) 0.0725(16) Uani 1 1 d . . .
C32 C -0.8410(6) 0.0742(7) 0.0397(2) 0.0752(17) Uani 1 1 d . . .
C33 C -0.7080(5) 0.1526(6) 0.0267(2) 0.0658(15) Uani 1 1 d . . .
C34 C -0.6969(6) 0.2977(6) 0.0436(2) 0.0651(15) Uani 1 1 d . . .
C35 C -0.8207(5) 0.3068(6) 0.0652(2) 0.0596(14) Uani 1 1 d . . .
C36 C -0.9890(5) 0.1359(6) 0.1048(3) 0.0699(16) Uani 1 1 d . . .
C37 C -0.9786(5) 0.2422(6) 0.1525(3) 0.0651(15) Uani 1 1 d . . .
C38 C -0.9851(5) 0.1813(6) 0.2041(3) 0.0662(15) Uani 1 1 d . . .
C39 C -0.9980(5) 0.0384(6) 0.1873(3) 0.0730(17) Uani 1 1 d . . .
C40 C -0.9997(5) 0.0129(7) 0.1271(3) 0.0765(17) Uani 1 1 d . . .
C41 C -0.8525(6) -0.0453(6) 0.0594(3) 0.0753(17) Uani 1 1 d . . .
C42 C -0.9321(6) -0.0804(6) 0.1042(3) 0.0824(19) Uani 1 1 d . . .
C43 C -0.8625(6) -0.1457(6) 0.1427(4) 0.0818(19) Uani 1 1 d . . .
C44 C -0.7331(7) -0.1552(6) 0.1202(4) 0.093(2) Uani 1 1 d . . .
C45 C -0.7303(7) -0.0946(6) 0.0688(3) 0.0788(18) Uani 1 1 d . . .
C46 C -0.5936(6) 0.1062(7) 0.0361(2) 0.0746(17) Uani 1 1 d . . .
C47 C -0.6025(6) -0.0193(6) 0.0585(3) 0.0749(18) Uani 1 1 d . . .
C48 C -0.4766(6) -0.0014(7) 0.0965(3) 0.0749(17) Uani 1 1 d . . .
C49 C -0.3880(5) 0.1374(6) 0.0998(2) 0.0614(14) Uani 1 1 d . . .
C50 C -0.4584(5) 0.2020(6) 0.0620(2) 0.0631(15) Uani 1 1 d . . .
C51 C -0.5691(6) 0.3877(6) 0.0687(2) 0.0621(14) Uani 1 1 d . . .
C52 C -0.4464(5) 0.3408(6) 0.0775(2) 0.0567(13) Uani 1 1 d . . .
C53 C -0.3603(5) 0.4159(5) 0.12931(19) 0.0485(12) Uani 1 1 d . . .
C54 C -0.4153(5) 0.5345(5) 0.1517(2) 0.0511(12) Uani 1 1 d . . .
C55 C -0.5607(5) 0.4931(5) 0.1137(2) 0.0506(12) Uani 1 1 d . . .
C56 C -0.8113(5) 0.4045(6) 0.1098(2) 0.0554(13) Uani 1 1 d . . .
C57 C -0.6796(5) 0.5003(5) 0.1349(2) 0.0533(12) Uani 1 1 d . . .
C58 C -0.6811(5) 0.5251(5) 0.1965(2) 0.0538(13) Uani 1 1 d . . .
C59 C -0.8089(5) 0.4489(5) 0.2084(2) 0.0529(12) Uani 1 1 d . . .
C60 C -0.8936(5) 0.3723(6) 0.1554(2) 0.0585(14) Uani 1 1 d . . .
C61 C -0.3118(6) 0.6992(6) 0.0960(3) 0.0852(19) Uani 1 1 d . . .
H61A H -0.2540 0.7921 0.1005 0.128 Uiso 1 1 calc R . .
H61B H -0.4004 0.6882 0.0735 0.128 Uiso 1 1 calc R . .
H61C H -0.2675 0.6381 0.0770 0.128 Uiso 1 1 calc R . .
C62 C -0.4049(8) 0.2931(10) 0.4303(3) 0.123(3) Uani 1 1 d . . .
H62A H -0.3488 0.3420 0.4664 0.185 Uiso 1 1 calc R . .
H62B H -0.3891 0.2056 0.4207 0.185 Uiso 1 1 calc R . .
H62C H -0.5015 0.2798 0.4329 0.185 Uiso 1 1 calc R . .
C63 C -0.0706(5) 0.5956(6) 0.2354(3) 0.087(2) Uani 1 1 d . . .
H63A H 0.0263 0.6367 0.2511 0.131 Uiso 1 1 calc R . .
H63B H -0.1232 0.6532 0.2506 0.131 Uiso 1 1 calc R . .
H63C H -0.0828 0.5856 0.1945 0.131 Uiso 1 1 calc R . .
C64 C -0.2636(6) -0.1168(6) 0.2753(3) 0.091(2) Uani 1 1 d . . .
H64A H -0.2381 -0.1904 0.2890 0.137 Uiso 1 1 calc R . .
H64B H -0.2182 -0.0323 0.3020 0.137 Uiso 1 1 calc R . .
H64C H -0.2355 -0.1097 0.2387 0.137 Uiso 1 1 calc R . .
C65 C -0.6875(11) -0.2083(8) 0.4027(3) 0.109(3) Uani 1 1 d . . .
C66 C -0.8246(17) -0.279(2) 0.4082(9) 0.307(13) Uani 1 1 d . . .
H66A H -0.8848 -0.2241 0.4016 0.461 Uiso 1 1 calc R . .
H66B H -0.8255 -0.2987 0.4461 0.461 Uiso 1 1 calc R . .
H66C H -0.8569 -0.3641 0.3807 0.461 Uiso 1 1 calc R . .
C67 C -0.5735(10) -0.2724(9) 0.4116(4) 0.124(3) Uani 1 1 d . . .
H67A H -0.4858 -0.2071 0.4108 0.186 Uiso 1 1 calc R . .
H67B H -0.5897 -0.3511 0.3817 0.186 Uiso 1 1 calc R . .
H67C H -0.5716 -0.3001 0.4480 0.186 Uiso 1 1 calc R . .
C68 C -0.681(3) -0.087(2) 0.4520(5) 0.348(15) Uani 1 1 d . . .
H68A H -0.5909 -0.0211 0.4590 0.522 Uiso 1 1 calc R . .
H68B H -0.6990 -0.1221 0.4862 0.522 Uiso 1 1 calc R . .
H68C H -0.7508 -0.0446 0.4411 0.522 Uiso 1 1 calc R . .
C69 C -0.8978(15) 0.2730(9) 0.4382(5) 0.177(6) Uani 1 1 d . . .
C70 C -1.0057(13) 0.3535(13) 0.4415(5) 0.174(4) Uani 1 1 d . . .
H70A H -0.9593 0.4473 0.4596 0.261 Uiso 1 1 calc R . .
H70B H -1.0742 0.3133 0.4635 0.261 Uiso 1 1 calc R . .
H70C H -1.0507 0.3499 0.4036 0.261 Uiso 1 1 calc R . .
C71 C -0.8012(12) 0.329(2) 0.4917(4) 0.260(10) Uani 1 1 d . . .
H71A H -0.7603 0.4257 0.4947 0.390 Uiso 1 1 calc R . .
H71B H -0.7293 0.2848 0.4926 0.390 Uiso 1 1 calc R . .
H71C H -0.8502 0.3131 0.5232 0.390 Uiso 1 1 calc R . .
C72 C -0.9853(13) 0.1465(16) 0.4105(5) 0.198(6) Uani 1 1 d . . .
H72A H -0.9322 0.0832 0.4044 0.298 Uiso 1 1 calc R . .
H72B H -1.0305 0.1543 0.3743 0.298 Uiso 1 1 calc R . .
H72C H -1.0542 0.1137 0.4335 0.298 Uiso 1 1 calc R . .
C73 C 0.0000 -0.5000 0.0000 0.091(3) Uani 1 2 d S . .
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
S C73 1.543(2) . ?
O1 C6 1.432(6) . ?
O1 C1 1.434(5) . ?
O2 C2 1.411(6) . ?
O2 C62 1.431(8) . ?
O3 C11 1.393(6) . ?
O4 C64 1.417(7) . ?
O4 C26 1.453(6) . ?
O5 O9 1.441(7) . ?
O5 C21 1.476(7) . ?
O6 C63 1.411(6) . ?
O6 C7 1.428(5) . ?
O7 C61 1.400(6) . ?
O7 C54 1.424(6) . ?
O8 O10A 1.222(9) . ?
O8 O10B 1.285(8) . ?
O8 C16 1.422(7) . ?
O9 C65 1.409(8) . ?
O10A O10B 1.659(11) . ?
O10A C69 1.706(14) . ?
O10B C69 1.555(10) . ?
O11 C5 1.437(6) . ?
C1 C6 1.478(7) . ?
C1 C2 1.512(7) . ?
C1 C5 1.570(7) . ?
C2 C3 1.529(7) . ?
C2 C11 1.629(7) . ?
C3 C4 1.302(8) . ?
C3 C16 1.515(7) . ?
C4 C21 1.488(8) . ?
C4 C5 1.553(7) . ?
C5 C26 1.529(8) . ?
C6 C10 1.450(7) . ?
C6 C7 1.562(6) . ?
C7 C15 1.490(6) . ?
C7 C8 1.507(7) . ?
C8 C53 1.376(6) . ?
C8 C9 1.439(7) . ?
C9 C49 1.351(7) . ?
C9 C10 1.438(7) . ?
C10 C30 1.382(7) . ?
C11 C12 1.521(7) . ?
C11 C15 1.535(7) . ?
C12 C20 1.384(7) . ?
C12 C13 1.434(7) . ?
C13 C58 1.396(7) . ?
C13 C14 1.464(6) . ?
C14 C15 1.353(6) . ?
C14 C54 1.495(6) . ?
C16 C17 1.517(8) . ?
C16 C20 1.534(7) . ?
C17 C25 1.328(8) . ?
C17 C18 1.473(8) . ?
C18 C38 1.343(8) . ?
C18 C19 1.432(8) . ?
C19 C59 1.390(7) . ?
C19 C20 1.446(7) . ?
C21 C22 1.505(9) . ?
C21 C25 1.551(8) . ?
C22 C27 1.368(8) . ?
C22 C23 1.432(8) . ?
C23 C43 1.371(9) . ?
C23 C24 1.423(9) . ?
C24 C25 1.410(9) . ?
C24 C39 1.426(8) . ?
C26 C30 1.527(8) . ?
C26 C27 1.536(8) . ?
C27 C28 1.398(9) . ?
C28 C44 1.372(9) . ?
C28 C29 1.450(8) . ?
C29 C30 1.402(8) . ?
C29 C48 1.433(9) . ?
C31 C36 1.403(8) . ?
C31 C32 1.419(8) . ?
C31 C35 1.454(8) . ?
C32 C41 1.371(9) . ?
C32 C33 1.462(8) . ?
C33 C46 1.380(8) . ?
C33 C34 1.461(8) . ?
C34 C51 1.374(7) . ?
C34 C35 1.430(7) . ?
C35 C56 1.327(7) . ?
C36 C37 1.431(8) . ?
C36 C40 1.436(8) . ?
C37 C60 1.370(7) . ?
C37 C38 1.472(8) . ?
C38 C39 1.435(8) . ?
C39 C40 1.424(9) . ?
C40 C42 1.408(9) . ?
C41 C42 1.445(9) . ?
C41 C45 1.469(9) . ?
C42 C43 1.454(9) . ?
C43 C44 1.493(9) . ?
C44 C45 1.468(10) . ?
C45 C47 1.385(8) . ?
C46 C50 1.453(8) . ?
C46 C47 1.463(9) . ?
C47 C48 1.428(8) . ?
C48 C49 1.453(8) . ?
C49 C50 1.440(8) . ?
C50 C52 1.393(8) . ?
C51 C55 1.385(7) . ?
C51 C52 1.459(7) . ?
C52 C53 1.410(7) . ?
C53 C54 1.529(7) . ?
C54 C55 1.551(7) . ?
C55 C57 1.375(7) . ?
C56 C57 1.424(7) . ?
C56 C60 1.473(7) . ?
C57 C58 1.463(7) . ?
C58 C59 1.403(7) . ?
C59 C60 1.430(7) . ?
C65 C66 1.413(16) . ?
C65 C67 1.492(11) . ?
C65 C68 1.565(15) . ?
C69 C72 1.377(14) . ?
C69 C71 1.452(17) . ?
C69 C70 1.547(16) . ?
C73 S 1.543(2) 2_545 ?
