#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/17/4021715.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_4021715
loop_
_publ_author_name
'Fudong Wang'
'Zuo Xiao'
'Zhipeng Yao'
'Zhenshan Jia'
'Shaohua Huang'
'Liangbing Gan'
'Jiang Zhou'
'Gu Yuan'
'Shiwei Zhang'
_publ_section_title
;
 Lewis Acid Promoted Preparation of Isomerically Pure Fullerenols
 from Fullerene Peroxides C₆₀(OOt-Bu)₆ and C₆₀(O)(OOt-Bu)₆
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4374
_journal_page_last               4382
_journal_paper_doi               10.1021/jo060012o
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C84.5 H52 O13 S5'
_chemical_formula_weight         1435.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens
;
                                  hydrogen atoms are generated by HFIX
                                  instructions or difmap
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.32(3)
_cell_angle_beta                 94.56(3)
_cell_angle_gamma                108.96(3)
_cell_formula_units_Z            2
_cell_length_a                   13.301(3)
_cell_length_b                   14.292(3)
_cell_length_c                   18.349(4)
_cell_measurement_reflns_used    21035
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.18
_cell_volume                     3222.5(11)
_computing_cell_refinement
;
                                   Molecular Structure Corporation (1994)
                                   MSC/AFC Diffractometer Control Software
                                   MSC, 3200 Research Forest Drive, The
                                   Woodlands, TX 77381 USA.
;
_computing_data_collection
;
                                   Molecular Structure Corporation (1994)
                                   MSC/AFC Diffractometer Control Software
                                   SC, 3200 Research Forest Drive, The
                                   Woodlands, TX 77381, USA.
;
_computing_data_reduction
;
                                   Sheldrick, G. M. (1998) SHELXS98, Program
                                   for the Solution of Crystal Structure,
                                   University of Gottingen, Germany.
;
_computing_molecular_graphics
;
                                   Interactive Molecular Graphics XP, Virsion
                                   4.2 for MSDOS (1990), Siemens Analytical
                                   X-ray Instruments Inc., Madison, Wisconsin,
                                   USA.
;
_computing_publication_material
;
                                   Sheldrick, G. M. (1998) SHELXL98, Program
                                   for the refinement of Crystal Structure,
                                   University of Gottingen, Germany.
;
_computing_structure_refinement
;
                                   Sheldrick, G. M. (1998) SHELXL98, Program
                                   for the Refinement of Crystal Structure,
                                   University of Gottingen, Germany.
;
_computing_structure_solution
;
                                   Sheldrick, G. M. (1998) SHELXS98, Program
                                   for the Solution of Crystal Structure,
                                   University of Gottingen, Germany.
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21035
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
                                  HIGASHI, T. (1995). Abscor-Empirical
                                  Absorption
                                  Correction based on Fourier Series
                                  Approximation.Rigaku Corporation,Tokyo,
                                  Japan.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1486
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0131(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment
;
                                  hydrogen coordinates ride on the coordinates
                                  of the previous atom, the isotropic U values
                                  are 1.2 OR 1.5 time over the U values of the
                                  previous atom.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         11056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1441P)²+1.5870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2317
_reflns_number_gt                7766
_reflns_number_total             11056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo060012osi20060103_095302.cif
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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        'C84.50 H52 O13 S5'
_cod_database_code               4021715
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
S1 S 0.23113(13) 0.68407(11) 0.21511(7) 0.0726(5) Uani 1 1 d .
S2 S 0.46303(17) 0.7629(3) 0.18075(16) 0.1618(13) Uani 1 1 d .
S3 S 0.5630(3) -0.0819(3) 0.35724(16) 0.1711(14) Uani 1 1 d .
S4 S 0.7037(4) -0.1426(4) 0.4520(3) 0.2142(19) Uani 1 1 d .
S5 S 1.0466(4) 0.9409(3) 0.54455(16) 0.205(2) Uani 1 1 d .
O1 O 0.7027(2) 0.51789(18) 0.23817(14) 0.0313(6) Uani 1 1 d .
O2 O 1.0053(2) 0.57004(18) 0.36153(15) 0.0315(6) Uani 1 1 d .
HO2 H 0.970(5) 0.552(4) 0.409(3) 0.082(18) Uiso 1 1 d .
O3 O 0.86226(19) 0.62106(17) 0.16383(13) 0.0278(6) Uani 1 1 d .
O4 O 0.9264(2) 0.67652(18) 0.23765(14) 0.0322(6) Uani 1 1 d .
O5 O 0.53821(18) 0.41590(18) 0.11843(13) 0.0255(5) Uani 1 1 d .
O6 O 0.49923(18) 0.38769(18) 0.03763(12) 0.0261(5) Uani 1 1 d .
O7 O 0.7750(2) 0.33704(19) 0.43155(13) 0.0305(6) Uani 1 1 d .
O8 O 0.7927(2) 0.2656(2) 0.47636(14) 0.0393(7) Uani 1 1 d .
O9 O 0.48622(19) 0.21929(18) 0.28439(14) 0.0301(6) Uani 1 1 d .
O10 O 0.4416(2) 0.1091(2) 0.28156(16) 0.0390(7) Uani 1 1 d .
O11 O 0.6073(2) 0.39983(19) 0.32903(13) 0.0320(6) Uani 1 1 d .
O12 O 0.50967(19) 0.4074(2) 0.28669(14) 0.0346(6) Uani 1 1 d .
O13 O 0.9129(2) 0.5416(2) 0.48733(16) 0.0461(7) Uani 1 1 d .
HO13 H 0.875(7) 0.460(6) 0.473(5) 0.14(3) Uiso 1 1 d .
C1 C 0.9857(3) 0.0854(3) 0.1006(2) 0.0288(8) Uani 1 1 d .
C2 C 1.0309(3) 0.1276(3) 0.1747(2) 0.0283(8) Uani 1 1 d .
C3 C 0.9693(3) 0.1003(3) 0.23474(19) 0.0259(8) Uani 1 1 d .
C4 C 0.8648(3) 0.0326(2) 0.2178(2) 0.0260(8) Uani 1 1 d .
C5 C 0.8174(3) -0.0113(2) 0.1409(2) 0.0263(8) Uani 1 1 d .
C6 C 0.8766(3) 0.0143(2) 0.0829(2) 0.0280(8) Uani 1 1 d .
C7 C 0.8263(3) 0.0333(3) 0.0172(2) 0.0282(8) Uani 1 1 d .
C8 C 0.9045(3) 0.1162(3) -0.0066(2) 0.0287(8) Uani 1 1 d .
C9 C 1.0023(3) 0.1487(3) 0.0447(2) 0.0287(8) Uani 1 1 d .
C10 C 1.0646(3) 0.2512(3) 0.0660(2) 0.0282(8) Uani 1 1 d .
C11 C 1.1105(3) 0.2940(3) 0.1427(2) 0.0270(8) Uani 1 1 d .
C12 C 1.0951(3) 0.2343(3) 0.1967(2) 0.0261(8) Uani 1 1 d .
C13 C 1.0728(3) 0.2714(3) 0.2696(2) 0.0260(8) Uani 1 1 d .
C14 C 0.9961(3) 0.1903(3) 0.2929(2) 0.0258(8) Uani 1 1 d .
C15 C 0.9156(3) 0.2087(3) 0.33154(19) 0.0251(8) Uani 1 1 d .
C16 C 0.8073(3) 0.1387(2) 0.31365(19) 0.0246(7) Uani 1 1 d .
C17 C 0.7826(3) 0.0514(3) 0.2586(2) 0.0274(8) Uani 1 1 d .
C18 C 0.6842(3) 0.0200(2) 0.20720(19) 0.0252(8) Uani 1 1 d .
C19 C 0.7054(3) -0.0200(2) 0.1343(2) 0.0268(8) Uani 1 1 d .
C20 C 0.6573(3) -0.0011(2) 0.0707(2) 0.0263(8) Uani 1 1 d .
C21 C 0.7179(3) 0.0252(2) 0.01055(19) 0.0263(8) Uani 1 1 d .
C22 C 0.6838(3) 0.1001(3) -0.01959(18) 0.0260(8) Uani 1 1 d .
C23 C 0.7599(3) 0.1798(3) -0.04217(18) 0.0266(8) Uani 1 1 d .
C24 C 0.8699(3) 0.1878(3) -0.03589(19) 0.0290(8) Uani 1 1 d .
C25 C 0.9357(3) 0.2946(3) -0.01411(19) 0.0275(8) Uani 1 1 d .
C26 C 1.0298(3) 0.3250(3) 0.0352(2) 0.0280(8) Uani 1 1 d .
C27 C 1.0557(3) 0.4137(3) 0.0950(2) 0.0273(8) Uani 1 1 d .
C28 C 1.1050(3) 0.3951(3) 0.1604(2) 0.0264(8) Uani 1 1 d .
C29 C 1.0808(2) 0.4297(2) 0.22990(19) 0.0233(7) Uani 1 1 d .
C30 C 1.0653(3) 0.3682(3) 0.28536(19) 0.0242(7) Uani 1 1 d .
C31 C 0.9855(3) 0.3867(2) 0.32865(18) 0.0239(7) Uani 1 1 d .
C32 C 0.9122(3) 0.3097(3) 0.35144(18) 0.0239(7) Uani 1 1 d .
C33 C 0.7971(3) 0.3050(3) 0.35823(18) 0.0238(7) Uani 1 1 d .
C34 C 0.7343(3) 0.1938(2) 0.32132(18) 0.0230(7) Uani 1 1 d .
C35 C 0.6425(3) 0.1652(2) 0.27200(19) 0.0231(7) Uani 1 1 d .
C36 C 0.6182(3) 0.0769(2) 0.21302(19) 0.0241(7) Uani 1 1 d .
C37 C 0.5675(3) 0.0964(2) 0.14750(19) 0.0238(7) Uani 1 1 d .
C38 C 0.5862(3) 0.0578(2) 0.07754(19) 0.0240(7) Uani 1 1 d .
C39 C 0.6034(3) 0.1197(2) 0.02233(18) 0.0236(7) Uani 1 1 d .
C40 C 0.6000(3) 0.2167(2) 0.04074(18) 0.0228(7) Uani 1 1 d .
C41 C 0.6763(3) 0.2989(3) 0.01682(18) 0.0231(7) Uani 1 1 d .
C42 C 0.7546(3) 0.2806(3) -0.02443(18) 0.0243(7) Uani 1 1 d .
C43 C 0.8635(3) 0.3512(3) -0.00754(19) 0.0268(8) Uani 1 1 d .
C44 C 0.8864(3) 0.4359(3) 0.04931(19) 0.0254(8) Uani 1 1 d .
C45 C 0.9843(3) 0.4667(2) 0.10141(19) 0.0258(8) Uani 1 1 d .
C46 C 0.9630(3) 0.5050(2) 0.1740(2) 0.0253(8) Uani 1 1 d .
C47 C 1.0101(3) 0.4873(2) 0.23642(19) 0.0242(7) Uani 1 1 d .
C48 C 0.9599(3) 0.4784(2) 0.30826(18) 0.0228(7) Uani 1 1 d .
C49 C 0.8384(3) 0.4456(2) 0.28774(18) 0.0215(7) Uani 1 1 d .
C50 C 0.7665(3) 0.3708(2) 0.31054(18) 0.0214(7) Uani 1 1 d .
C51 C 0.6512(3) 0.3496(2) 0.27305(18) 0.0223(7) Uani 1 1 d .
C52 C 0.5823(3) 0.2335(3) 0.24971(19) 0.0235(7) Uani 1 1 d .
C53 C 0.5598(3) 0.1961(2) 0.16469(18) 0.0223(7) Uani 1 1 d .
C54 C 0.5753(2) 0.2550(2) 0.11239(18) 0.0210(7) Uani 1 1 d .
C55 C 0.6182(3) 0.3710(2) 0.12844(18) 0.0213(7) Uani 1 1 d .
C56 C 0.7001(3) 0.3888(2) 0.07240(19) 0.0229(7) Uani 1 1 d .
C57 C 0.8032(3) 0.4555(2) 0.08880(18) 0.0224(7) Uani 1 1 d .
C58 C 0.8537(3) 0.5193(2) 0.16577(19) 0.0230(7) Uani 1 1 d .
C59 C 0.7880(3) 0.4783(2) 0.22530(19) 0.0225(7) Uani 1 1 d .
C60 C 0.6734(3) 0.4121(2) 0.20923(18) 0.0223(7) Uani 1 1 d .
C61 C 0.9230(3) 0.7782(3) 0.2478(2) 0.0296(8) Uani 1 1 d .
C62 C 0.9980(4) 0.8273(3) 0.3203(2) 0.0428(10) Uani 1 1 d .
H62A H 1.0689 0.8275 0.3135 0.064 Uiso 1 1 calc R
H62B H 0.9728 0.7902 0.3583 0.064 Uiso 1 1 calc R
H62C H 0.9999 0.8955 0.3351 0.064 Uiso 1 1 calc R
C63 C 0.9673(3) 0.8257(3) 0.1831(2) 0.0334(9) Uani 1 1 d .
H63A H 0.9179 0.7930 0.1381 0.050 Uiso 1 1 calc R
H63B H 1.0352 0.8176 0.1771 0.050 Uiso 1 1 calc R
H63C H 0.9766 0.8962 0.1934 0.050 Uiso 1 1 calc R
C64 C 0.8098(3) 0.7758(3) 0.2555(2) 0.0402(10) Uani 1 1 d .
H64A H 0.7645 0.7442 0.2086 0.060 Uiso 1 1 calc R
H64B H 0.8100 0.8435 0.2697 0.060 Uiso 1 1 calc R
H64C H 0.7831 0.7381 0.2929 0.060 Uiso 1 1 calc R
C65 C 0.3829(3) 0.3573(3) 0.0269(2) 0.0301(8) Uani 1 1 d .
C66 C 0.3485(3) 0.4436(3) 0.0623(2) 0.0347(9) Uani 1 1 d .
H66A H 0.3646 0.4548 0.1156 0.052 Uiso 1 1 calc R
H66B H 0.2726 0.4266 0.0485 0.052 Uiso 1 1 calc R
H66C H 0.3864 0.5037 0.0453 0.052 Uiso 1 1 calc R
C67 C 0.3580(3) 0.3381(3) -0.0577(2) 0.0425(10) Uani 1 1 d .
H67A H 0.3805 0.2837 -0.0793 0.064 Uiso 1 1 calc R
H67B H 0.3956 0.3979 -0.0752 0.064 Uiso 1 1 calc R
H67C H 0.2821 0.3204 -0.0720 0.064 Uiso 1 1 calc R
C68 C 0.3356(3) 0.2627(3) 0.0564(3) 0.0417(10) Uani 1 1 d .
H68A H 0.3597 0.2108 0.0322 0.063 Uiso 1 1 calc R
H68B H 0.2587 0.2409 0.0468 0.063 Uiso 1 1 calc R
H68C H 0.3582 0.2760 0.1092 0.063 Uiso 1 1 calc R
C69 C 0.7056(4) 0.2417(4) 0.5210(2) 0.0461(11) Uani 1 1 d .
C70 C 0.7063(4) 0.3367(4) 0.5712(2) 0.0541(12) Uani 1 1 d .
H70A H 0.7747 0.3684 0.6021 0.081 Uiso 1 1 calc R
H70B H 0.6507 0.3200 0.6021 0.081 Uiso 1 1 calc R
H70C H 0.6939 0.3822 0.5413 0.081 Uiso 1 1 calc R
C71 C 0.7412(7) 0.1772(6) 0.5677(4) 0.101(3) Uani 1 1 d .
H71A H 0.7407 0.1165 0.5360 0.152 Uiso 1 1 calc R
H71B H 0.6931 0.1600 0.6036 0.152 Uiso 1 1 calc R
H71C H 0.8126 0.2140 0.5932 0.152 Uiso 1 1 calc R
C72 C 0.5989(4) 0.1894(5) 0.4715(3) 0.0775(18) Uani 1 1 d .
H72A H 0.6003 0.1290 0.4405 0.116 Uiso 1 1 calc R
H72B H 0.5859 0.2336 0.4407 0.116 Uiso 1 1 calc R
H72C H 0.5428 0.1722 0.5020 0.116 Uiso 1 1 calc R
C73 C 0.3264(3) 0.0763(3) 0.2663(2) 0.0395(10) Uani 1 1 d .
C74 C 0.2790(4) 0.1282(6) 0.3247(3) 0.089(2) Uani 1 1 d .
H74A H 0.3025 0.1991 0.3245 0.134 Uiso 1 1 calc R
H74B H 0.3020 0.1181 0.3728 0.134 Uiso 1 1 calc R
H74C H 0.2020 0.1005 0.3142 0.134 Uiso 1 1 calc R
C75 C 0.2931(4) 0.0930(4) 0.1897(3) 0.0557(13) Uani 1 1 d .
H75A H 0.3231 0.0584 0.1529 0.084 Uiso 1 1 calc R
H75B H 0.3189 0.1639 0.1894 0.084 Uiso 1 1 calc R
H75C H 0.2162 0.0672 0.1783 0.084 Uiso 1 1 calc R
C76 C 0.2972(4) -0.0373(4) 0.2586(5) 0.090(2) Uani 1 1 d .
H76A H 0.3328 -0.0620 0.2204 0.135 Uiso 1 1 calc R
H76B H 0.2209 -0.0694 0.2453 0.135 Uiso 1 1 calc R
H76C H 0.3195 -0.0521 0.3051 0.135 Uiso 1 1 calc R
C77 C 0.4701(3) 0.4707(3) 0.3373(2) 0.0429(10) Uani 1 1 d .
C78 C 0.3699(4) 0.4656(4) 0.2902(3) 0.0543(13) Uani 1 1 d .
H78A H 0.3213 0.3971 0.2778 0.081 Uiso 1 1 calc R
H78B H 0.3882 0.4892 0.2452 0.081 Uiso 1 1 calc R
H78C H 0.3362 0.5074 0.3175 0.081 Uiso 1 1 calc R
C79 C 0.5503(4) 0.5758(4) 0.3599(4) 0.0690(17) Uani 1 1 d .
H79A H 0.6127 0.5747 0.3894 0.103 Uiso 1 1 calc R
H79B H 0.5188 0.6184 0.3887 0.103 Uiso 1 1 calc R
H79C H 0.5708 0.6017 0.3161 0.103 Uiso 1 1 calc R
C80 C 0.4417(5) 0.4250(5) 0.4055(3) 0.0732(17) Uani 1 1 d .
H80A H 0.5063 0.4286 0.4350 0.110 Uiso 1 1 calc R
H80B H 0.3960 0.3557 0.3898 0.110 Uiso 1 1 calc R
H80C H 0.4050 0.4619 0.4347 0.110 Uiso 1 1 calc R
C81 C 0.8253(5) 0.5776(5) 0.5012(3) 0.0714(16) Uani 1 1 d .
H81A H 0.8122 0.5770 0.5524 0.086 Uiso 1 1 calc R
H81B H 0.7604 0.5341 0.4685 0.086 Uiso 1 1 calc R
C82 C 0.8540(6) 0.6796(6) 0.4877(5) 0.114(3) Uani 1 1 d .
H82A H 0.7963 0.7046 0.4964 0.171 Uiso 1 1 calc R
H82B H 0.8669 0.6795 0.4369 0.171 Uiso 1 1 calc R
H82C H 0.9178 0.7223 0.5207 0.171 Uiso 1 1 calc R
C83 C 0.3480(5) 0.7212(4) 0.2004(3) 0.0730(16) Uani 1 1 d .
C84 C 0.6371(5) -0.1127(4) 0.3972(3) 0.0592(13) Uani 1 1 d .
C85 C 1.0000 1.0000 0.5000 0.138(5) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C60 O1 C59 62.3(2) .
C58 O3 O4 102.1(2) .
C61 O4 O3 106.8(2) .
C55 O5 O6 105.0(2) .
C65 O6 O5 108.7(2) .
C33 O7 O8 106.3(2) .
C69 O8 O7 107.2(3) .
C52 O9 O10 104.5(2) .
C73 O10 O9 109.0(3) .
C51 O11 O12 103.5(2) .
C77 O12 O11 106.7(2) .
C2 C1 C6 120.2(3) .
C2 C1 C9 119.9(3) .
C6 C1 C9 107.6(3) .
C1 C2 C3 120.3(3) .
C1 C2 C12 120.5(3) .
C3 C2 C12 107.3(3) .
C4 C3 C2 119.5(3) .
C4 C3 C14 120.3(3) .
C2 C3 C14 107.8(3) .
C3 C4 C17 119.6(3) .
C3 C4 C5 120.4(3) .
C17 C4 C5 108.2(3) .
C6 C5 C4 120.3(3) .
C6 C5 C19 120.1(3) .
C4 C5 C19 107.8(3) .
C5 C6 C7 119.8(3) .
C5 C6 C1 119.3(3) .
C7 C6 C1 108.3(3) .
C21 C7 C6 120.4(3) .
C21 C7 C8 119.8(3) .
C6 C7 C8 107.9(3) .
C24 C8 C9 120.1(3) .
C24 C8 C7 119.3(3) .
C9 C8 C7 108.2(3) .
C10 C9 C8 120.7(3) .
C10 C9 C1 119.5(3) .
C8 C9 C1 107.9(3) .
C9 C10 C11 120.2(3) .
C9 C10 C26 119.3(3) .
C11 C10 C26 108.3(3) .
C12 C11 C10 120.8(3) .
C12 C11 C28 119.4(3) .
C10 C11 C28 108.2(3) .
C11 C12 C13 120.7(3) .
C11 C12 C2 119.1(3) .
C13 C12 C2 107.9(3) .
C30 C13 C14 119.1(3) .
C30 C13 C12 119.2(3) .
C14 C13 C12 108.6(3) .
C15 C14 C13 119.5(3) .
C15 C14 C3 119.7(3) .
C13 C14 C3 108.4(3) .
C14 C15 C16 119.9(3) .
C14 C15 C32 121.1(3) .
C16 C15 C32 108.5(3) .
C17 C16 C34 120.9(3) .
C17 C16 C15 120.1(3) .
C34 C16 C15 109.0(3) .
C16 C17 C4 120.3(3) .
C16 C17 C18 118.7(3) .
C4 C17 C18 108.1(3) .
C36 C18 C17 119.5(3) .
C36 C18 C19 120.1(3) .
C17 C18 C19 107.9(3) .
C20 C19 C5 119.8(3) .
C20 C19 C18 119.4(3) .
C5 C19 C18 107.9(3) .
C19 C20 C21 120.5(3) .
C19 C20 C38 120.0(3) .
C21 C20 C38 107.6(3) .
C7 C21 C20 119.4(3) .
C7 C21 C22 120.1(3) .
C20 C21 C22 107.8(3) .
C23 C22 C39 119.7(3) .
C23 C22 C21 119.6(3) .
C39 C22 C21 107.9(3) .
C22 C23 C24 120.5(3) .
C22 C23 C42 119.3(3) .
C24 C23 C42 108.4(3) .
C8 C24 C23 120.8(3) .
C8 C24 C25 119.0(3) .
C23 C24 C25 108.3(3) .
C26 C25 C43 120.2(3) .
C26 C25 C24 120.4(3) .
C43 C25 C24 107.3(3) .
C25 C26 C10 120.5(3) .
C25 C26 C27 120.1(3) .
C10 C26 C27 106.9(3) .
C45 C27 C28 119.7(3) .
C45 C27 C26 119.1(3) .
C28 C27 C26 108.9(3) .
C29 C28 C27 119.4(3) .
C29 C28 C11 119.8(3) .
C27 C28 C11 107.8(3) .
C28 C29 C30 120.6(3) .
C28 C29 C47 120.6(3) .
C30 C29 C47 108.7(3) .
C13 C30 C29 120.2(3) .
C13 C30 C31 120.5(3) .
C29 C30 C31 109.2(3) .
C32 C31 C30 120.7(3) .
C32 C31 C48 122.9(3) .
C30 C31 C48 109.0(3) .
C31 C32 C15 119.0(3) .
C31 C32 C33 123.2(3) .
C15 C32 C33 110.0(3) .
O7 C33 C50 105.9(3) .
O7 C33 C32 116.6(3) .
C50 C33 C32 109.8(3) .
O7 C33 C34 115.5(3) .
C50 C33 C34 108.0(3) .
C32 C33 C34 100.8(3) .
C35 C34 C16 120.3(3) .
C35 C34 C33 122.8(3) .
C16 C34 C33 109.6(3) .
C34 C35 C36 119.1(3) .
C34 C35 C52 126.8(3) .
C36 C35 C52 109.7(3) .
C18 C36 C37 121.0(3) .
C18 C36 C35 121.4(3) .
C37 C36 C35 107.6(3) .
C38 C37 C36 119.5(3) .
C38 C37 C53 121.3(3) .
C36 C37 C53 109.0(3) .
C37 C38 C39 119.3(3) .
C37 C38 C20 120.0(3) .
C39 C38 C20 108.2(3) .
C40 C39 C38 118.6(3) .
C40 C39 C22 120.9(3) .
C38 C39 C22 108.5(3) .
C39 C40 C41 120.1(3) .
C39 C40 C54 121.9(3) .
C41 C40 C54 108.3(3) .
C42 C41 C56 121.6(3) .
C42 C41 C40 119.5(3) .
C56 C41 C40 108.8(3) .
C41 C42 C43 119.2(3) .
C41 C42 C23 120.5(3) .
C43 C42 C23 107.7(3) .
C44 C43 C25 120.6(3) .
C44 C43 C42 118.4(3) .
C25 C43 C42 108.2(3) .
C43 C44 C57 121.4(3) .
C43 C44 C45 119.0(3) .
C57 C44 C45 108.7(3) .
C27 C45 C46 120.1(3) .
C27 C45 C44 121.0(3) .
C46 C45 C44 108.4(3) .
C47 C46 C45 120.2(3) .
C47 C46 C58 125.2(3) .
C45 C46 C58 109.0(3) .
C46 C47 C29 119.9(3) .
C46 C47 C48 124.1(3) .
C29 C47 C48 110.0(3) .
O2 C48 C49 113.9(3) .
O2 C48 C47 110.4(3) .
C49 C48 C47 107.8(3) .
O2 C48 C31 115.6(3) .
C49 C48 C31 107.4(3) .
C47 C48 C31 100.6(3) .
C50 C49 C59 111.2(3) .
C50 C49 C48 125.2(3) .
C59 C49 C48 122.2(3) .
C49 C50 C33 123.2(3) .
C49 C50 C51 112.1(3) .
C33 C50 C51 124.1(3) .
O11 C51 C50 103.0(2) .
O11 C51 C60 108.8(3) .
C50 C51 C60 101.2(3) .
O11 C51 C52 111.2(3) .
C50 C51 C52 113.6(3) .
C60 C51 C52 117.6(3) .
O9 C52 C35 111.3(3) .
O9 C52 C53 113.4(3) .
C35 C52 C53 100.2(3) .
O9 C52 C51 106.4(3) .
C35 C52 C51 113.1(3) .
C53 C52 C51 112.5(3) .
C54 C53 C37 119.6(3) .
C54 C53 C52 126.2(3) .
C37 C53 C52 108.9(3) .
C53 C54 C40 119.1(3) .
C53 C54 C55 125.7(3) .
C40 C54 C55 109.8(3) .
O5 C55 C60 106.7(3) .
O5 C55 C54 114.6(3) .
C60 C55 C54 110.2(3) .
O5 C55 C56 114.2(3) .
C60 C55 C56 111.7(3) .
C54 C55 C56 99.5(3) .
C57 C56 C41 119.3(3) .
C57 C56 C55 124.8(3) .
C41 C56 C55 109.7(3) .
C56 C57 C44 120.0(3) .
C56 C57 C58 124.2(3) .
C44 C57 C58 109.0(3) .
O3 C58 C57 107.7(3) .
O3 C58 C59 112.3(3) .
C57 C58 C59 110.8(3) .
O3 C58 C46 112.9(3) .
C57 C58 C46 101.7(3) .
C59 C58 C46 110.9(3) .
O1 C59 C60 58.5(2) .
O1 C59 C49 119.0(3) .
C60 C59 C49 106.6(3) .
O1 C59 C58 114.2(3) .
C60 C59 C58 123.7(3) .
C49 C59 C58 120.2(3) .
O1 C60 C59 59.2(2) .
O1 C60 C55 118.2(3) .
C59 C60 C55 120.2(3) .
O1 C60 C51 111.3(3) .
C59 C60 C51 107.1(3) .
C55 C60 C51 123.6(3) .
O4 C61 C62 101.0(3) .
O4 C61 C64 109.9(3) .
C62 C61 C64 111.7(3) .
O4 C61 C63 108.8(3) .
C62 C61 C63 111.5(3) .
C64 C61 C63 113.2(3) .
O6 C65 C68 109.8(3) .
O6 C65 C66 110.1(3) .
C68 C65 C66 112.9(3) .
O6 C65 C67 101.4(3) .
C68 C65 C67 111.6(3) .
C66 C65 C67 110.4(3) .
O8 C69 C70 109.9(4) .
O8 C69 C72 110.7(3) .
C70 C69 C72 111.1(4) .
O8 C69 C71 100.3(4) .
C70 C69 C71 109.2(4) .
C72 C69 C71 115.1(6) .
O10 C73 C74 112.5(4) .
O10 C73 C75 109.6(3) .
C74 C73 C75 110.6(4) .
O10 C73 C76 101.0(3) .
C74 C73 C76 116.7(5) .
C75 C73 C76 105.8(5) .
O12 C77 C79 111.1(3) .
O12 C77 C78 101.0(3) .
C79 C77 C78 112.9(4) .
O12 C77 C80 110.4(4) .
C79 C77 C80 110.7(4) .
C78 C77 C80 110.3(4) .
O13 C81 C82 108.4(6) .
S1 C83 S2 175.3(5) .
S3 C84 S4 168.7(5) .
S5 C85 S5 180.000(2) 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C83 1.532(7) .
S2 C83 1.547(7) .
S3 C84 1.405(7) .
S4 C84 1.491(7) .
S5 C85 1.499(3) .
O1 C60 1.430(4) .
O1 C59 1.441(4) .
O2 C48 1.419(4) .
O3 C58 1.428(4) .
O3 O4 1.490(3) .
O4 C61 1.450(4) .
O5 C55 1.424(4) .
O5 O6 1.476(3) .
O6 C65 1.452(4) .
O7 C33 1.434(4) .
O7 O8 1.473(4) .
O8 C69 1.453(5) .
O9 C52 1.443(4) .
O9 O10 1.482(4) .
O10 C73 1.439(5) .
O11 C51 1.428(4) .
O11 O12 1.503(4) .
O12 C77 1.439(4) .
O13 C81 1.442(6) .
C1 C2 1.393(5) .
C1 C6 1.450(5) .
C1 C9 1.458(5) .
C2 C3 1.453(5) .
C2 C12 1.455(5) .
C3 C4 1.388(5) .
C3 C14 1.455(5) .
C4 C17 1.444(5) .
C4 C5 1.448(5) .
C5 C6 1.399(5) .
C5 C19 1.448(5) .
C6 C7 1.439(5) .
C7 C21 1.403(5) .
C7 C8 1.455(5) .
C8 C24 1.412(5) .
C8 C9 1.437(5) .
C9 C10 1.400(5) .
C10 C11 1.439(5) .
C10 C26 1.454(5) .
C11 C12 1.394(5) .
C11 C28 1.455(5) .
C12 C13 1.448(5) .
C13 C30 1.405(5) .
C13 C14 1.423(5) .
C14 C15 1.400(5) .
C15 C16 1.438(5) .
C15 C32 1.447(5) .
C16 C17 1.399(5) .
C16 C34 1.437(5) .
C17 C18 1.445(5) .
C18 C36 1.377(5) .
C18 C19 1.453(5) .
C19 C20 1.393(5) .
C20 C21 1.445(5) .
C20 C38 1.456(5) .
C21 C22 1.457(5) .
C22 C23 1.401(5) .
C22 C39 1.439(5) .
C23 C24 1.423(5) .
C23 C42 1.451(5) .
C24 C25 1.460(5) .
C25 C26 1.383(5) .
C25 C43 1.444(5) .
C26 C27 1.462(5) .
C27 C45 1.394(5) .
C27 C28 1.427(5) .
C28 C29 1.392(5) .
C29 C30 1.434(5) .
C29 C47 1.437(5) .
C30 C31 1.440(5) .
C31 C32 1.361(5) .
C31 C48 1.549(5) .
C32 C33 1.526(5) .
C33 C50 1.508(5) .
C33 C34 1.543(5) .
C34 C35 1.363(5) .
C35 C36 1.451(5) .
C35 C52 1.532(5) .
C36 C37 1.442(5) .
C37 C38 1.387(5) .
C37 C53 1.448(5) .
C38 C39 1.434(5) .
C39 C40 1.389(5) .
C40 C41 1.438(5) .
C40 C54 1.445(5) .
C41 C42 1.402(5) .
C41 C56 1.431(5) .
C42 C43 1.445(5) .
C43 C44 1.395(5) .
C44 C57 1.447(5) .
C44 C45 1.448(5) .
C45 C46 1.443(5) .
C46 C47 1.360(5) .
C46 C58 1.531(5) .
C47 C48 1.529(5) .
C48 C49 1.526(5) .
C49 C50 1.333(5) .
C49 C59 1.495(5) .
C50 C51 1.543(5) .
C51 C60 1.574(5) .
C51 C52 1.580(5) .
C52 C53 1.537(5) .
C53 C54 1.361(5) .
C54 C55 1.536(5) .
C55 C60 1.532(5) .
C55 C56 1.547(5) .
C56 C57 1.368(5) .
C57 C58 1.520(5) .
C58 C59 1.525(5) .
C59 C60 1.485(5) .
C61 C62 1.512(5) .
C61 C64 1.512(6) .
C61 C63 1.527(5) .
C65 C68 1.502(5) .
C65 C66 1.518(5) .
C65 C67 1.522(6) .
C69 C70 1.510(6) .
C69 C72 1.511(7) .
C69 C71 1.512(7) .
C73 C74 1.499(7) .
C73 C75 1.520(6) .
C73 C76 1.521(7) .
C77 C79 1.502(7) .
C77 C78 1.504(6) .
C77 C80 1.521(7) .
C81 C82 1.451(10) .
C85 S5 1.499(3) 2_776
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 HO2 O13 1.06(6) 1.68(6) 2.726(4) 171(5)
O13 HO13 O7 1.08(8) 1.82(9) 2.864(4) 159(7)
