#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:09:59 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178423 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/44/4024488.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_4024488
loop_
_publ_author_name
'Jiayao Yao'
'Dazhi Yang'
'Zuo Xiao'
'Liangbing Gan'
'Zheming Wang'
_publ_section_title
;
Synthesis of Fullerene Oxides Containing Both 6,6-Closed Epoxide and
5,6-Open Ether Moieties through Thermolysis of Fullerene Peroxides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3528
_journal_page_last               3531
_journal_paper_doi               10.1021/jo9000977
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C77 H36 O10 S2'
_chemical_formula_weight         1185.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.2792(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9125(3)
_cell_length_b                   14.3843(2)
_cell_length_c                   20.3313(4)
_cell_measurement_reflns_used    36063
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_volume                     5251.89(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1119
_diffrn_reflns_av_sigmaI/netI    0.1054
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77101
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  1.022
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constraint
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         10321
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0951P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                5072
_reflns_number_total             10321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9000977_si_002.cif
_cod_data_source_block           07feb27a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               4024488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.31998(16) 0.3254(2) 0.24963(16) 0.0367(8) Uani 1 1 d . . .
C2 C 0.30139(17) 0.2581(2) 0.29973(16) 0.0376(8) Uani 1 1 d . . .
C3 C 0.28612(16) 0.1585(2) 0.27788(16) 0.0347(8) Uani 1 1 d . . .
C4 C 0.22731(17) 0.12666(19) 0.30189(16) 0.0347(8) Uani 1 1 d . . .
C5 C 0.17783(17) 0.05826(19) 0.26584(16) 0.0328(8) Uani 1 1 d . . .
C6 C 0.09914(17) 0.06640(19) 0.25786(16) 0.0340(8) Uani 1 1 d . . .
C7 C 0.05801(17) 0.03689(18) 0.18833(17) 0.0332(8) Uani 1 1 d . . .
C8 C -0.00756(17) 0.0829(2) 0.15213(17) 0.0357(8) Uani 1 1 d . . .
C9 C -0.02253(16) 0.1051(2) 0.08011(17) 0.0349(8) Uani 1 1 d . . .
C10 C -0.05791(16) 0.1952(2) 0.06709(18) 0.0396(8) Uani 1 1 d . . .
C11 C -0.03954(16) 0.2573(2) 0.02239(17) 0.0373(8) Uani 1 1 d . . .
C12 C 0.01403(17) 0.2309(2) -0.01198(16) 0.0352(8) Uani 1 1 d . . .
C13 C 0.05914(17) 0.31244(19) -0.01325(15) 0.0322(7) Uani 1 1 d . . .
C14 C 0.13521(16) 0.30436(19) -0.00257(15) 0.0287(7) Uani 1 1 d . . .
C15 C 0.18825(15) 0.37137(18) 0.03766(15) 0.0273(7) Uani 1 1 d . . .
C16 C 0.26674(15) 0.32120(19) 0.05543(15) 0.0289(7) Uani 1 1 d . . .
C17 C 0.31077(15) 0.34100(19) 0.12886(16) 0.0310(7) Uani 1 1 d . . .
C18 C 0.32395(15) 0.2846(2) 0.18281(16) 0.0319(7) Uani 1 1 d . . .
C19 C 0.32595(16) 0.18111(19) 0.17049(16) 0.0343(8) Uani 1 1 d . . .
C20 C 0.29409(16) 0.12441(19) 0.21814(17) 0.0335(8) Uani 1 1 d . . .
C21 C 0.24170(16) 0.05805(18) 0.17854(17) 0.0335(8) Uani 1 1 d . . .
C22 C 0.18487(17) 0.02407(18) 0.20180(16) 0.0324(8) Uani 1 1 d . . .
C23 C 0.11065(17) 0.01050(18) 0.15348(17) 0.0328(8) Uani 1 1 d . . .
C24 C 0.09693(17) 0.03160(18) 0.08410(16) 0.0333(8) Uani 1 1 d . . .
C25 C 0.02911(18) 0.08009(19) 0.04681(16) 0.0360(8) Uani 1 1 d . . .
C26 C 0.04719(17) 0.14416(19) -0.00084(15) 0.0341(8) Uani 1 1 d . . .
C27 C 0.12531(17) 0.13464(19) 0.00718(15) 0.0311(7) Uani 1 1 d . . .
C28 C 0.16807(16) 0.21255(19) 0.00484(15) 0.0294(7) Uani 1 1 d . . .
C29 C 0.24348(16) 0.22031(18) 0.04813(15) 0.0280(7) Uani 1 1 d . . .
C30 C 0.27167(16) 0.15600(19) 0.09890(16) 0.0322(7) Uani 1 1 d . . .
C31 C 0.22682(17) 0.07820(18) 0.10582(16) 0.0323(8) Uani 1 1 d . . .
C32 C 0.15583(18) 0.06555(18) 0.05924(16) 0.0337(8) Uani 1 1 d . . .
C33 C 0.24268(18) 0.2845(2) 0.33093(15) 0.0381(8) Uani 1 1 d . . .
C34 C 0.20066(18) 0.2022(2) 0.33427(15) 0.0379(8) Uani 1 1 d . . .
C35 C 0.12520(19) 0.2078(2) 0.32849(16) 0.0378(8) Uani 1 1 d . . .
C36 C 0.07358(18) 0.1389(2) 0.28893(16) 0.0361(8) Uani 1 1 d . . .
C37 C 0.00530(18) 0.1862(2) 0.25129(18) 0.0375(8) Uani 1 1 d . A .
C38 C -0.03441(17) 0.1591(2) 0.18444(18) 0.0386(8) Uani 1 1 d . . .
C39 C -0.06589(16) 0.2279(2) 0.13170(18) 0.0396(8) Uani 1 1 d . . .
C40 C -0.05624(17) 0.3223(2) 0.14821(19) 0.0403(8) Uani 1 1 d . . .
C41 C -0.03819(17) 0.3866(2) 0.10105(19) 0.0404(8) Uani 1 1 d . . .
C42 C -0.02915(16) 0.3543(2) 0.03976(18) 0.0393(8) Uani 1 1 d . . .
C43 C 0.03297(16) 0.38726(19) 0.01798(16) 0.0338(8) Uani 1 1 d . . .
C44 C 0.08367(17) 0.45061(18) 0.05888(16) 0.0323(8) Uani 1 1 d . A .
C45 C 0.16257(16) 0.44438(18) 0.06853(15) 0.0295(7) Uani 1 1 d . . .
C46 C 0.20135(17) 0.50657(18) 0.13382(16) 0.0351(8) Uani 1 1 d . . .
C47 C 0.26978(17) 0.45854(18) 0.17842(16) 0.0337(8) Uani 1 1 d . . .
C48 C 0.27805(17) 0.4161(2) 0.23866(16) 0.0356(8) Uani 1 1 d . A .
C49 C 0.2320(2) 0.4490(2) 0.28287(17) 0.0434(9) Uani 1 1 d . . .
C50 C 0.2083(2) 0.3693(2) 0.32137(16) 0.0415(9) Uani 1 1 d . A .
C51 C 0.1306(2) 0.3758(2) 0.31221(17) 0.0435(9) Uani 1 1 d . . .
C52 C 0.0892(2) 0.2964(2) 0.31702(17) 0.0420(9) Uani 1 1 d . A .
C53 C 0.01459(19) 0.2838(2) 0.26876(18) 0.0417(9) Uani 1 1 d . . .
C54 C -0.01591(18) 0.3509(2) 0.21755(19) 0.0429(9) Uani 1 1 d . A .
C55 C 0.0276(2) 0.4331(2) 0.2143(2) 0.0430(9) Uani 1 1 d . . .
C56 C 0.01314(18) 0.45502(19) 0.14211(19) 0.0404(9) Uani 1 1 d . A .
C57 C 0.07165(17) 0.48783(18) 0.12056(17) 0.0355(8) Uani 1 1 d . . .
C58 C 0.14187(18) 0.50750(18) 0.16960(18) 0.0373(8) Uani 1 1 d . A .
C59 C 0.15558(19) 0.48481(19) 0.23719(19) 0.0402(9) Uani 1 1 d . A .
C60 C 0.0982(2) 0.4453(2) 0.25994(18) 0.0427(9) Uani 1 1 d . A .
O1 O 0.37375(11) 0.30146(15) 0.31609(11) 0.0485(6) Uani 1 1 d . . .
O2 O 0.31574(11) 0.43660(13) 0.13955(11) 0.0356(5) Uani 1 1 d . . .
O3 O 0.29848(11) 0.35342(13) 0.00474(11) 0.0372(5) Uani 1 1 d . . .
O4 O 0.35283(11) 0.28053(14) 0.00121(12) 0.0455(6) Uani 1 1 d . . .
C61 C 0.42464(16) 0.3243(2) 0.00804(17) 0.0394(8) Uani 1 1 d . . .
C62 C 0.4686(2) 0.2400(2) -0.0011(2) 0.0645(11) Uani 1 1 d . . .
H62A H 0.4738 0.1966 0.0374 0.097 Uiso 1 1 calc R . .
H62B H 0.5180 0.2595 -0.0015 0.097 Uiso 1 1 calc R . .
H62C H 0.4424 0.2091 -0.0449 0.097 Uiso 1 1 calc R . .
C63 C 0.41564(18) 0.3926(2) -0.05087(18) 0.0480(9) Uani 1 1 d . . .
H63A H 0.3871 0.4467 -0.0441 0.072 Uiso 1 1 calc R . .
H63B H 0.3891 0.3625 -0.0949 0.072 Uiso 1 1 calc R . .
H63C H 0.4648 0.4129 -0.0516 0.072 Uiso 1 1 calc R . .
C64 C 0.4560(2) 0.3693(3) 0.07755(18) 0.0628(11) Uani 1 1 d . . .
H64A H 0.4256 0.4234 0.0804 0.094 Uiso 1 1 calc R . .
H64B H 0.5073 0.3894 0.0838 0.094 Uiso 1 1 calc R . .
H64C H 0.4558 0.3246 0.1139 0.094 Uiso 1 1 calc R . .
O5 O 0.40285(11) 0.16377(14) 0.17829(12) 0.0479(6) Uani 1 1 d . . .
O6 O 0.40917(13) 0.06381(17) 0.16825(14) 0.0646(8) Uani 1 1 d . . .
C65 C 0.4793(2) 0.0340(3) 0.2160(2) 0.0715(13) Uani 1 1 d . . .
C66 C 0.4784(3) -0.0689(3) 0.1998(3) 0.131(2) Uani 1 1 d . . .
H66A H 0.4783 -0.0774 0.1520 0.196 Uiso 1 1 calc R . .
H66B H 0.4335 -0.0973 0.2055 0.196 Uiso 1 1 calc R . .
H66C H 0.5226 -0.0986 0.2316 0.196 Uiso 1 1 calc R . .
C67 C 0.5411(2) 0.0837(4) 0.1984(3) 0.135(3) Uani 1 1 d . . .
H67A H 0.5407 0.1497 0.2103 0.202 Uiso 1 1 calc R . .
H67B H 0.5339 0.0776 0.1487 0.202 Uiso 1 1 calc R . .
H67C H 0.5891 0.0563 0.2247 0.202 Uiso 1 1 calc R . .
C68 C 0.4796(3) 0.0491(4) 0.2885(3) 0.125(2) Uani 1 1 d . . .
H68A H 0.4808 0.1160 0.2981 0.187 Uiso 1 1 calc R . .
H68B H 0.5237 0.0194 0.3205 0.187 Uiso 1 1 calc R . .
H68C H 0.4346 0.0219 0.2946 0.187 Uiso 1 1 calc R . .
O7 O 0.21592(12) 0.59547(12) 0.10884(11) 0.0429(6) Uani 1 1 d . . .
O8 O 0.26015(12) 0.64318(13) 0.17339(12) 0.0518(6) Uani 1 1 d . . .
C69 C 0.2308(2) 0.7375(2) 0.1743(2) 0.0568(11) Uani 1 1 d . . .
C70 C 0.2359(2) 0.7905(2) 0.1127(2) 0.0727(13) Uani 1 1 d . . .
H70A H 0.1990 0.7665 0.0708 0.109 Uiso 1 1 calc R . .
H70B H 0.2859 0.7833 0.1087 0.109 Uiso 1 1 calc R . .
H70C H 0.2262 0.8565 0.1183 0.109 Uiso 1 1 calc R . .
C71 C 0.2867(3) 0.7723(3) 0.2413(3) 0.0971(17) Uani 1 1 d . . .
H71A H 0.2813 0.7366 0.2805 0.146 Uiso 1 1 calc R . .
H71B H 0.2775 0.8383 0.2476 0.146 Uiso 1 1 calc R . .
H71C H 0.3374 0.7646 0.2390 0.146 Uiso 1 1 calc R . .
C72 C 0.1526(2) 0.7348(2) 0.1778(2) 0.0759(13) Uani 1 1 d . . .
H72A H 0.1518 0.7005 0.2192 0.114 Uiso 1 1 calc R . .
H72B H 0.1201 0.7038 0.1364 0.114 Uiso 1 1 calc R . .
H72C H 0.1349 0.7984 0.1800 0.114 Uiso 1 1 calc R . .
O9 O 0.2877(5) 0.5111(6) 0.3267(6) 0.039(2) Uani 0.50 1 d P A 1
O10 O 0.2460(3) 0.5517(3) 0.3701(3) 0.0346(12) Uani 0.50 1 d P A 1
C73 C 0.2985(7) 0.5591(9) 0.4406(8) 0.031(3) Uani 0.50 1 d PD A 1
C74 C 0.3591(7) 0.6270(11) 0.4439(8) 0.061(4) Uani 0.50 1 d PD A 1
H74A H 0.3373 0.6853 0.4217 0.091 Uiso 0.50 1 calc PR A 1
H74B H 0.3922 0.6014 0.4199 0.091 Uiso 0.50 1 calc PR A 1
H74C H 0.3876 0.6390 0.4925 0.091 Uiso 0.50 1 calc PR A 1
C75 C 0.2454(4) 0.6016(6) 0.4765(4) 0.055(2) Uani 0.50 1 d PD A 1
H75A H 0.2060 0.5568 0.4755 0.083 Uiso 0.50 1 calc PR A 1
H75B H 0.2231 0.6584 0.4521 0.083 Uiso 0.50 1 calc PR A 1
H75C H 0.2734 0.6166 0.5246 0.083 Uiso 0.50 1 calc PR A 1
C76 C 0.3234(5) 0.4639(5) 0.4685(4) 0.055(2) Uani 0.50 1 d PD A 1
H76A H 0.2799 0.4233 0.4605 0.082 Uiso 0.50 1 calc PR A 1
H76B H 0.3496 0.4680 0.5184 0.082 Uiso 0.50 1 calc PR A 1
H76C H 0.3570 0.4382 0.4450 0.082 Uiso 0.50 1 calc PR A 1
O11 O 0.2545(6) 0.5343(6) 0.3232(8) 0.056(3) Uani 0.50 1 d P A 2
O12 O 0.3216(3) 0.5015(3) 0.3763(4) 0.0548(15) Uani 0.50 1 d P A 2
C77 C 0.3234(10) 0.5495(12) 0.4381(11) 0.087(7) Uani 0.50 1 d PD A 2
C78 C 0.3287(9) 0.6527(10) 0.4271(9) 0.074(5) Uani 0.50 1 d PD A 2
H78A H 0.2811 0.6753 0.3959 0.111 Uiso 0.50 1 calc PR A 2
H78B H 0.3682 0.6648 0.4066 0.111 Uiso 0.50 1 calc PR A 2
H78C H 0.3401 0.6849 0.4717 0.111 Uiso 0.50 1 calc PR A 2
C79 C 0.2560(9) 0.5243(9) 0.4599(6) 0.141(6) Uani 0.50 1 d PD A 2
H79A H 0.2115 0.5541 0.4285 0.211 Uiso 0.50 1 calc PR A 2
H79B H 0.2636 0.5459 0.5073 0.211 Uiso 0.50 1 calc PR A 2
H79C H 0.2493 0.4567 0.4579 0.211 Uiso 0.50 1 calc PR A 2
C80 C 0.3931(9) 0.5132(8) 0.4887(5) 0.158(7) Uani 0.50 1 d PD A 2
H80A H 0.3861 0.4479 0.4989 0.237 Uiso 0.50 1 calc PR A 2
H80B H 0.4050 0.5497 0.5315 0.237 Uiso 0.50 1 calc PR A 2
H80C H 0.4340 0.5182 0.4689 0.237 Uiso 0.50 1 calc PR A 2
C81 C 0.3013(2) 0.6079(3) -0.0134(3) 0.0803(14) Uani 1 1 d . . .
S1 S 0.23684(11) 0.58591(14) -0.07393(12) 0.1570(8) Uani 1 1 d . . .
S2 S 0.36782(8) 0.63007(10) 0.05078(9) 0.1097(5) Uani 1 1 d . . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C18 121.9(3) . . ?
O1 C1 C48 121.6(3) . . ?
C18 C1 C48 112.2(3) . . ?
O1 C1 C2 57.97(17) . . ?
C18 C1 C2 116.3(2) . . ?
C48 C1 C2 115.3(3) . . ?
O1 C2 C33 124.7(3) . . ?
O1 C2 C3 124.1(3) . . ?
C33 C2 C3 105.7(2) . . ?
O1 C2 C1 58.61(17) . . ?
C33 C2 C1 118.8(3) . . ?
C3 C2 C1 118.1(3) . . ?
C20 C3 C4 120.5(3) . . ?
C20 C3 C2 122.9(3) . . ?
C4 C3 C2 107.7(3) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 C34 119.9(3) . . ?
C3 C4 C34 109.7(3) . . ?
C4 C5 C22 118.7(3) . . ?
C4 C5 C6 119.8(3) . . ?
C22 C5 C6 108.1(3) . . ?
C36 C6 C7 120.6(3) . . ?
C36 C6 C5 120.2(3) . . ?
C7 C6 C5 107.7(3) . . ?
C8 C7 C23 120.2(3) . . ?
C8 C7 C6 119.5(3) . . ?
C23 C7 C6 108.4(3) . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 C38 120.0(3) . . ?
C9 C8 C38 108.0(3) . . ?
C25 C9 C8 119.4(3) . . ?
C25 C9 C10 119.7(3) . . ?
C8 C9 C10 108.5(3) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 C39 120.1(3) . . ?
C9 C10 C39 107.5(3) . . ?
C10 C11 C42 120.3(3) . . ?
C10 C11 C12 120.1(3) . . ?
C42 C11 C12 108.0(3) . . ?
C26 C12 C11 120.4(3) . . ?
C26 C12 C13 119.5(3) . . ?
C11 C12 C13 107.5(3) . . ?
C14 C13 C43 118.9(3) . . ?
C14 C13 C12 120.9(3) . . ?
C43 C13 C12 108.4(3) . . ?
C13 C14 C15 122.2(3) . . ?
C13 C14 C28 118.8(3) . . ?
C15 C14 C28 110.5(2) . . ?
C45 C15 C14 118.8(2) . . ?
C45 C15 C16 132.6(3) . . ?
C14 C15 C16 105.0(2) . . ?
O3 C16 C17 115.7(2) . . ?
O3 C16 C29 114.7(2) . . ?
C17 C16 C29 109.6(2) . . ?
O3 C16 C15 105.3(2) . . ?
C17 C16 C15 109.3(2) . . ?
C29 C16 C15 101.1(2) . . ?
C18 C17 O2 119.4(3) . . ?
C18 C17 C16 127.8(3) . . ?
O2 C17 C16 109.5(2) . . ?
C17 C18 C1 117.3(3) . . ?
C17 C18 C19 118.3(3) . . ?
C1 C18 C19 123.0(3) . . ?
O5 C19 C18 103.3(2) . . ?
O5 C19 C20 115.2(2) . . ?
C18 C19 C20 112.7(3) . . ?
O5 C19 C30 114.6(2) . . ?
C18 C19 C30 110.1(2) . . ?
C20 C19 C30 101.3(2) . . ?
C3 C20 C21 119.5(3) . . ?
C3 C20 C19 123.3(3) . . ?
C21 C20 C19 109.9(3) . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 C31 119.7(3) . . ?
C20 C21 C31 108.7(3) . . ?
C21 C22 C5 119.3(3) . . ?
C21 C22 C23 120.2(3) . . ?
C5 C22 C23 108.3(3) . . ?
C24 C23 C7 120.3(3) . . ?
C24 C23 C22 119.5(3) . . ?
C7 C23 C22 107.6(3) . . ?
C23 C24 C32 120.8(3) . . ?
C23 C24 C25 119.4(3) . . ?
C32 C24 C25 107.9(3) . . ?
C9 C25 C24 120.6(3) . . ?
C9 C25 C26 120.4(3) . . ?
C24 C25 C26 107.4(3) . . ?
C12 C26 C27 120.0(3) . . ?
C12 C26 C25 119.5(3) . . ?
C27 C26 C25 108.1(3) . . ?
C28 C27 C32 118.7(3) . . ?
C28 C27 C26 120.4(3) . . ?
C32 C27 C26 108.1(3) . . ?
C27 C28 C29 121.4(3) . . ?
C27 C28 C14 120.2(3) . . ?
C29 C28 C14 107.9(2) . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 C16 123.0(3) . . ?
C28 C29 C16 109.9(2) . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 C19 122.9(3) . . ?
C31 C30 C19 109.2(2) . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 C21 120.5(3) . . ?
C30 C31 C21 109.0(3) . . ?
C31 C32 C27 119.4(3) . . ?
C31 C32 C24 119.4(3) . . ?
C27 C32 C24 108.4(3) . . ?
C50 C33 C34 119.7(3) . . ?
C50 C33 C2 123.5(3) . . ?
C34 C33 C2 107.8(3) . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 C4 120.0(3) . . ?
C33 C34 C4 108.8(3) . . ?
C34 C35 C52 119.2(3) . . ?
C34 C35 C36 120.1(3) . . ?
C52 C35 C36 108.4(3) . . ?
C6 C36 C35 120.0(3) . . ?
C6 C36 C37 119.6(3) . . ?
C35 C36 C37 107.9(3) . . ?
C38 C37 C53 120.1(3) . . ?
C38 C37 C36 120.3(3) . . ?
C53 C37 C36 107.9(3) . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 C8 119.9(3) . . ?
C39 C38 C8 107.7(3) . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 C10 119.4(3) . . ?
C38 C39 C10 108.3(3) . . ?
C39 C40 C54 120.2(3) . . ?
C39 C40 C41 120.1(3) . . ?
C54 C40 C41 107.7(3) . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 C56 119.6(3) . . ?
C40 C41 C56 107.9(3) . . ?
C41 C42 C11 119.9(3) . . ?
C41 C42 C43 120.1(3) . . ?
C11 C42 C43 107.6(3) . . ?
C44 C43 C13 119.5(3) . . ?
C44 C43 C42 120.0(3) . . ?
C13 C43 C42 108.5(3) . . ?
C43 C44 C45 121.9(3) . . ?
C43 C44 C57 119.6(3) . . ?
C45 C44 C57 110.0(3) . . ?
C15 C45 C44 118.6(3) . . ?
C15 C45 C46 132.3(3) . . ?
C44 C45 C46 105.5(2) . . ?
O7 C46 C47 113.6(2) . . ?
O7 C46 C58 114.5(2) . . ?
C47 C46 C58 110.1(3) . . ?
O7 C46 C45 107.3(2) . . ?
C47 C46 C45 109.5(2) . . ?
C58 C46 C45 100.9(2) . . ?
C48 C47 O2 120.5(3) . . ?
C48 C47 C46 126.7(3) . . ?
O2 C47 C46 109.8(3) . . ?
C47 C48 C1 115.9(3) . . ?
C47 C48 C49 118.7(3) . . ?
C1 C48 C49 123.9(3) . . ?
O9 C49 O11 27.6(3) . . ?
O9 C49 C48 96.7(4) . . ?
O11 C49 C48 118.5(5) . . ?
O9 C49 C50 114.8(5) . . ?
O11 C49 C50 114.9(6) . . ?
C48 C49 C50 112.7(3) . . ?
O9 C49 C59 121.7(4) . . ?
O11 C49 C59 96.3(5) . . ?
C48 C49 C59 110.7(3) . . ?
C50 C49 C59 100.8(3) . . ?
C33 C50 C51 120.1(3) . . ?
C33 C50 C49 122.5(3) . . ?
C51 C50 C49 109.9(3) . . ?
C52 C51 C50 120.9(3) . . ?
C52 C51 C60 119.7(3) . . ?
C50 C51 C60 108.8(3) . . ?
C51 C52 C35 119.2(3) . . ?
C51 C52 C53 119.9(3) . . ?
C35 C52 C53 108.1(3) . . ?
C54 C53 C37 119.7(3) . . ?
C54 C53 C52 120.1(3) . . ?
C37 C53 C52 107.7(3) . . ?
C53 C54 C40 119.9(3) . . ?
C53 C54 C55 119.1(3) . . ?
C40 C54 C55 108.8(3) . . ?
C60 C55 C56 119.5(3) . . ?
C60 C55 C54 121.1(3) . . ?
C56 C55 C54 107.1(3) . . ?
C57 C56 C55 118.6(3) . . ?
C57 C56 C41 120.2(3) . . ?
C55 C56 C41 108.5(3) . . ?
C56 C57 C58 120.5(3) . . ?
C56 C57 C44 120.2(3) . . ?
C58 C57 C44 108.5(3) . . ?
C59 C58 C57 120.3(3) . . ?
C59 C58 C46 123.2(3) . . ?
C57 C58 C46 109.4(3) . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 C49 122.4(3) . . ?
C60 C59 C49 109.7(3) . . ?
C55 C60 C59 120.6(3) . . ?
C55 C60 C51 120.2(3) . . ?
C59 C60 C51 108.9(3) . . ?
C2 O1 C1 63.42(18) . . ?
C47 O2 C17 106.9(2) . . ?
C16 O3 O4 105.10(18) . . ?
C61 O4 O3 109.12(19) . . ?
O4 C61 C64 110.9(3) . . ?
O4 C61 C62 99.9(2) . . ?
C64 C61 C62 113.1(3) . . ?
O4 C61 C63 109.4(3) . . ?
C64 C61 C63 112.2(3) . . ?
C62 C61 C63 110.6(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C19 O5 O6 106.3(2) . . ?
C65 O6 O5 107.3(3) . . ?
O6 C65 C68 109.9(3) . . ?
O6 C65 C67 108.5(3) . . ?
C68 C65 C67 113.8(5) . . ?
O6 C65 C66 101.5(4) . . ?
C68 C65 C66 110.7(4) . . ?
C67 C65 C66 111.7(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C46 O7 O8 102.5(2) . . ?
C69 O8 O7 109.2(2) . . ?
O8 C69 C70 109.7(3) . . ?
O8 C69 C72 111.0(3) . . ?
C70 C69 C72 112.0(3) . . ?
O8 C69 C71 99.0(3) . . ?
C70 C69 C71 111.8(3) . . ?
C72 C69 C71 112.5(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C49 O9 O10 100.9(6) . . ?
C73 O10 O9 106.6(6) . . ?
O10 C73 C74 111.5(10) . . ?
O10 C73 C76 109.9(11) . . ?
C74 C73 C76 115.8(11) . . ?
O10 C73 C75 98.5(8) . . ?
C74 C73 C75 108.9(11) . . ?
C76 C73 C75 110.9(9) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O12 O11 C49 100.0(6) . . ?
C77 O12 O11 105.6(8) . . ?
O12 C77 C80 102.2(11) . . ?
O12 C77 C78 109.3(14) . . ?
C80 C77 C78 111.3(13) . . ?
O12 C77 C79 110.5(14) . . ?
C80 C77 C79 110.9(15) . . ?
C78 C77 C79 112.2(15) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
S1 C81 S2 178.8(4) . . ?
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 O1 1.455(3) . ?
C1 C18 1.503(4) . ?
C1 C48 1.506(4) . ?
C1 C2 1.524(4) . ?
C2 O1 1.445(3) . ?
C2 C33 1.491(4) . ?
C2 C3 1.501(4) . ?
C3 C20 1.361(4) . ?
C3 C4 1.423(4) . ?
C4 C5 1.397(4) . ?
C4 C34 1.441(4) . ?
C5 C22 1.436(4) . ?
C5 C6 1.450(4) . ?
C6 C36 1.383(4) . ?
C6 C7 1.447(4) . ?
C7 C8 1.394(4) . ?
C7 C23 1.442(4) . ?
C8 C9 1.438(4) . ?
C8 C38 1.449(4) . ?
C9 C25 1.399(4) . ?
C9 C10 1.444(4) . ?
C10 C11 1.394(4) . ?
C10 C39 1.447(4) . ?
C11 C42 1.439(4) . ?
C11 C12 1.450(4) . ?
C12 C26 1.383(4) . ?
C12 C13 1.455(4) . ?
C13 C14 1.391(4) . ?
C13 C43 1.416(4) . ?
C14 C15 1.446(4) . ?
C14 C28 1.447(4) . ?
C15 C45 1.387(4) . ?
C15 C16 1.587(4) . ?
C16 O3 1.423(3) . ?
C16 C17 1.491(4) . ?
C16 C29 1.510(4) . ?
C17 C18 1.324(4) . ?
C17 O2 1.391(3) . ?
C18 C19 1.511(4) . ?
C19 O5 1.434(3) . ?
C19 C20 1.527(4) . ?
C19 C30 1.538(4) . ?
C20 C21 1.429(4) . ?
C21 C22 1.391(4) . ?
C21 C31 1.445(4) . ?
C22 C23 1.452(4) . ?
C23 C24 1.385(4) . ?
C24 C32 1.445(4) . ?
C24 C25 1.448(4) . ?
C25 C26 1.453(4) . ?
C26 C27 1.441(4) . ?
C27 C28 1.392(4) . ?
C27 C32 1.434(4) . ?
C28 C29 1.426(4) . ?
C29 C30 1.364(4) . ?
C30 C31 1.437(4) . ?
C31 C32 1.391(4) . ?
C33 C50 1.367(4) . ?
C33 C34 1.440(4) . ?
C34 C35 1.397(4) . ?
C35 C52 1.429(4) . ?
C35 C36 1.445(4) . ?
C36 C37 1.448(4) . ?
C37 C38 1.387(4) . ?
C37 C53 1.445(4) . ?
C38 C39 1.444(4) . ?
C39 C40 1.396(4) . ?
C40 C54 1.437(5) . ?
C40 C41 1.448(4) . ?
C41 C42 1.390(4) . ?
C41 C56 1.449(4) . ?
C42 C43 1.458(4) . ?
C43 C44 1.393(4) . ?
C44 C45 1.445(4) . ?
C44 C57 1.446(4) . ?
C45 C46 1.578(4) . ?
C46 O7 1.434(3) . ?
C46 C47 1.496(4) . ?
C46 C58 1.519(4) . ?
C47 C48 1.333(4) . ?
C47 O2 1.382(3) . ?
C48 C49 1.510(4) . ?
C49 O9 1.453(11) . ?
C49 O11 1.464(11) . ?
C49 C50 1.532(4) . ?
C49 C59 1.542(5) . ?
C50 C51 1.425(5) . ?
C51 C52 1.405(4) . ?
C51 C60 1.449(5) . ?
C52 C53 1.455(5) . ?
C53 C54 1.404(4) . ?
C54 C55 1.454(4) . ?
C55 C60 1.377(5) . ?
C55 C56 1.442(5) . ?
C56 C57 1.394(4) . ?
C57 C58 1.417(4) . ?
C58 C59 1.356(4) . ?
C59 C60 1.425(4) . ?
O3 O4 1.486(3) . ?
O4 C61 1.463(3) . ?
C61 C64 1.498(4) . ?
C61 C62 1.514(4) . ?
C61 C63 1.518(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O5 O6 1.463(3) . ?
O6 C65 1.441(4) . ?
C65 C68 1.488(6) . ?
C65 C67 1.507(5) . ?
C65 C66 1.515(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O7 O8 1.485(3) . ?
O8 C69 1.468(4) . ?
C69 C70 1.495(5) . ?
C69 C72 1.504(5) . ?
C69 C71 1.524(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O9 O10 1.476(11) . ?
O10 C73 1.470(18) . ?
C73 C74 1.491(14) . ?
C73 C76 1.501(13) . ?
C73 C75 1.541(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
O11 O12 1.462(13) . ?
O12 C77 1.43(2) . ?
C77 C80 1.488(16) . ?
C77 C78 1.508(15) . ?
C77 C79 1.520(14) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 S1 1.469(5) . ?
C81 S2 1.536(5) . ?
