#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104151.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_7104151
loop_
_publ_author_name
'Yao, Jiayao'
'Xiao, Zuo'
'Zhang, Jianxin'
'Yang, Xiaobing'
'Gan, Liangbing'
'Zhang, Wen-Xiong'
_publ_section_title
;
 Switched role of fullerene in the Diels-Alder reaction: facile
 addition of dienophiles to the conjugated fullerene diene moiety.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              401
_journal_page_last               403
_journal_paper_doi               10.1039/b817300a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C87 H46 O12'
_chemical_formula_weight         1283.24
_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                 98.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.358(3)
_cell_length_b                   13.053(3)
_cell_length_c                   28.534(6)
_cell_measurement_reflns_used    44193
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.12
_cell_volume                     5650(2)
_computing_cell_refinement       Rapid-AUTO
_computing_data_collection       'Rapid-AUTO (Rigaku,2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2000)'
_computing_molecular_graphics    'Siemens SHELXTL V4.2,(Sheldrick,1990)'
_computing_publication_material  SHELXL-97,(Sheldrick,1997)
_computing_structure_refinement  SHELXL-97,(Sheldrick,1997)
_computing_structure_solution    SHELXS-97,(Sheldrick,1997)
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Ω
_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  0.06416436
_diffrn_reflns_av_sigmaI/netI    0.1997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44193
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9609
_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    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         12855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.684
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                5030
_reflns_number_total             12855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817300a.txt
_cod_data_source_block           8416
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7104151
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 0.1229(2) 0.8278(2) 0.29420(12) 0.0212(8) Uani 1 1 d . . .
C2 C 0.1561(2) 0.8982(2) 0.36874(11) 0.0190(8) Uani 1 1 d . . .
C3 C 0.1293(2) 0.9964(3) 0.33568(12) 0.0226(8) Uani 1 1 d . . .
C4 C 0.1934(2) 1.0864(3) 0.34076(14) 0.0254(9) Uani 1 1 d . . .
C5 C 0.2301(2) 1.1210(3) 0.29885(13) 0.0323(10) Uani 1 1 d . . .
H5 H 0.2667 1.1800 0.3024 0.039 Uiso 1 1 calc R . .
C6 C 0.2160(2) 1.0762(3) 0.25629(13) 0.0336(10) Uani 1 1 d . . .
H6 H 0.2431 1.1039 0.2314 0.040 Uiso 1 1 calc R . .
C7 C 0.1597(2) 0.9853(3) 0.24693(13) 0.0263(9) Uani 1 1 d . . .
C8 C 0.1097(2) 0.9460(3) 0.28451(12) 0.0216(8) Uani 1 1 d . . .
C9 C 0.1591(2) 0.8931(2) 0.42379(12) 0.0218(8) Uani 1 1 d . . .
C10 C 0.1353(2) 1.0859(3) 0.50728(13) 0.0273(9) Uani 1 1 d . . .
C11 C 0.1216(2) 1.0671(3) 0.55777(12) 0.0381(10) Uani 1 1 d . . .
H11A H 0.0630 1.0374 0.5579 0.057 Uiso 1 1 calc R . .
H11B H 0.1262 1.1321 0.5752 0.057 Uiso 1 1 calc R . .
H11C H 0.1667 1.0196 0.5730 0.057 Uiso 1 1 calc R . .
C12 C 0.0672(2) 1.1589(2) 0.48199(12) 0.0305(9) Uani 1 1 d . . .
H12A H 0.0750 1.1650 0.4487 0.046 Uiso 1 1 calc R . .
H12B H 0.0744 1.2263 0.4972 0.046 Uiso 1 1 calc R . .
H12C H 0.0080 1.1326 0.4837 0.046 Uiso 1 1 calc R . .
C13 C 0.2285(2) 1.1211(3) 0.50478(14) 0.0390(11) Uani 1 1 d . . .
H13A H 0.2703 1.0682 0.5183 0.059 Uiso 1 1 calc R . .
H13B H 0.2405 1.1848 0.5228 0.059 Uiso 1 1 calc R . .
H13C H 0.2351 1.1329 0.4716 0.059 Uiso 1 1 calc R . .
C14 C 0.3292(2) 0.8722(2) 0.37910(12) 0.0207(8) Uani 1 1 d . . .
C15 C 0.4758(2) 1.0745(3) 0.40791(13) 0.0283(9) Uani 1 1 d . . .
C16 C 0.4232(3) 1.0962(3) 0.44693(14) 0.0489(12) Uani 1 1 d . . .
H16A H 0.3611 1.1054 0.4333 0.073 Uiso 1 1 calc R . .
H16B H 0.4454 1.1587 0.4637 0.073 Uiso 1 1 calc R . .
H16C H 0.4289 1.0385 0.4692 0.073 Uiso 1 1 calc R . .
C17 C 0.4622(3) 1.1558(3) 0.37014(15) 0.0501(12) Uani 1 1 d . . .
H17A H 0.4969 1.1391 0.3451 0.075 Uiso 1 1 calc R . .
H17B H 0.4812 1.2223 0.3841 0.075 Uiso 1 1 calc R . .
H17C H 0.3996 1.1591 0.3565 0.075 Uiso 1 1 calc R . .
C18 C 0.5733(2) 1.0588(3) 0.42638(14) 0.0455(11) Uani 1 1 d . . .
H18A H 0.5804 1.0030 0.4496 0.068 Uiso 1 1 calc R . .
H18B H 0.5981 1.1220 0.4415 0.068 Uiso 1 1 calc R . .
H18C H 0.6042 1.0413 0.3999 0.068 Uiso 1 1 calc R . .
C19 C 0.2851(2) 0.7486(3) 0.28775(12) 0.0224(8) Uani 1 1 d . . .
C20 C 0.4173(2) 0.9004(3) 0.22933(14) 0.0380(10) Uani 1 1 d . . .
C21 C 0.3786(3) 0.9062(4) 0.17731(14) 0.0622(14) Uani 1 1 d . . .
H21A H 0.3487 0.8416 0.1674 0.093 Uiso 1 1 calc R . .
H21B H 0.4259 0.9180 0.1585 0.093 Uiso 1 1 calc R . .
H21C H 0.3361 0.9626 0.1722 0.093 Uiso 1 1 calc R . .
C22 C 0.4826(2) 0.8137(3) 0.23953(15) 0.0513(13) Uani 1 1 d . . .
H22A H 0.5024 0.8090 0.2738 0.077 Uiso 1 1 calc R . .
H22B H 0.5333 0.8267 0.2234 0.077 Uiso 1 1 calc R . .
H22C H 0.4543 0.7492 0.2280 0.077 Uiso 1 1 calc R . .
C23 C 0.4575(3) 1.0010(3) 0.24972(16) 0.0582(14) Uani 1 1 d . . .
H23A H 0.4153 1.0568 0.2412 0.087 Uiso 1 1 calc R . .
H23B H 0.5116 1.0151 0.2367 0.087 Uiso 1 1 calc R . .
H23C H 0.4713 0.9955 0.2843 0.087 Uiso 1 1 calc R . .
C24 C 0.2386(2) 0.8577(2) 0.35274(11) 0.0180(8) Uani 1 1 d . . .
C25 C 0.2193(2) 0.8097(2) 0.31078(12) 0.0203(8) Uani 1 1 d . . .
C26 C 0.0866(2) 0.8285(2) 0.34008(12) 0.0190(8) Uani 1 1 d . . .
C27 C 0.0275(2) 0.7584(2) 0.35895(12) 0.0212(8) Uani 1 1 d . . .
C28 C 0.0771(2) 0.6619(3) 0.26077(12) 0.0281(9) Uani 1 1 d . . .
C29 C 0.2514(2) 0.6388(3) 0.27615(11) 0.0216(8) Uani 1 1 d . . .
C30 C 0.3208(2) 0.5684(3) 0.29621(12) 0.0220(8) Uani 1 1 d . . .
C31 C 0.3897(2) 0.6238(3) 0.32502(13) 0.0241(9) Uani 1 1 d . . .
C32 C 0.1666(2) 0.6049(3) 0.26757(11) 0.0211(8) Uani 1 1 d . . .
C33 C 0.1471(2) 0.5027(3) 0.28279(11) 0.0222(8) Uani 1 1 d . . .
C34 C 0.2132(2) 0.4343(3) 0.30039(12) 0.0247(9) Uani 1 1 d . . .
C35 C 0.3035(2) 0.4677(3) 0.30657(12) 0.0256(9) Uani 1 1 d . . .
C36 C 0.0670(2) 0.5067(3) 0.30351(12) 0.0234(8) Uani 1 1 d . . .
C37 C 0.0360(2) 0.6118(2) 0.30074(12) 0.0204(8) Uani 1 1 d . . .
C38 C 0.0075(2) 0.6522(3) 0.33960(12) 0.0226(8) Uani 1 1 d . . .
C39 C -0.0001(2) 0.5882(3) 0.38002(12) 0.0237(9) Uani 1 1 d . . .
C40 C 0.0215(2) 0.4844(3) 0.38049(13) 0.0243(9) Uani 1 1 d . . .
C41 C 0.0581(2) 0.4434(3) 0.34160(13) 0.0253(9) Uani 1 1 d . . .
C42 C 0.0399(2) 0.7497(2) 0.41154(12) 0.0215(8) Uani 1 1 d . . .
C43 C 0.0184(2) 0.6471(3) 0.42305(13) 0.0239(8) Uani 1 1 d . . .
C44 C 0.1026(2) 0.8055(3) 0.44009(12) 0.0219(8) Uani 1 1 d . . .
C45 C 0.1479(2) 0.7568(3) 0.48205(12) 0.0244(9) Uani 1 1 d . . .
C46 C 0.1257(2) 0.6587(3) 0.49500(12) 0.0245(9) Uani 1 1 d . . .
C47 C 0.0581(2) 0.6016(3) 0.46523(12) 0.0225(8) Uani 1 1 d . . .
C48 C 0.2507(2) 0.8587(2) 0.45067(11) 0.0186(8) Uani 1 1 d . . .
C49 C 0.2398(2) 0.7885(3) 0.48831(12) 0.0226(8) Uani 1 1 d . . .
C50 C 0.3047(2) 0.7187(3) 0.50689(11) 0.0215(8) Uani 1 1 d . . .
C51 C 0.2817(2) 0.6163(3) 0.51987(11) 0.0259(9) Uani 1 1 d . . .
C52 C 0.1948(2) 0.5856(3) 0.51445(11) 0.0250(9) Uani 1 1 d . . .
C53 C 0.3840(2) 0.7142(3) 0.48617(11) 0.0206(8) Uani 1 1 d . . .
C54 C 0.4120(2) 0.6074(3) 0.48621(12) 0.0264(9) Uani 1 1 d . . .
C55 C 0.3482(2) 0.5476(3) 0.50710(12) 0.0253(9) Uani 1 1 d . . .
C56 C 0.4296(2) 0.7374(2) 0.40804(12) 0.0224(8) Uani 1 1 d . . .
C57 C 0.4574(2) 0.6352(3) 0.40831(13) 0.0238(8) Uani 1 1 d . . .
C58 C 0.3866(2) 0.7850(2) 0.36597(12) 0.0202(8) Uani 1 1 d . . .
C59 C 0.3662(2) 0.7301(3) 0.32519(12) 0.0195(8) Uani 1 1 d . . .
C60 C 0.1683(2) 0.4860(3) 0.49568(12) 0.0272(9) Uani 1 1 d . . .
C61 C 0.2315(2) 0.4188(3) 0.48312(12) 0.0261(9) Uani 1 1 d . . .
C62 C 0.2130(2) 0.3592(2) 0.43965(13) 0.0267(9) Uani 1 1 d . . .
C63 C 0.1314(2) 0.3680(2) 0.41059(13) 0.0257(9) Uani 1 1 d . . .
C64 C 0.0655(2) 0.4383(3) 0.42379(13) 0.0238(9) Uani 1 1 d . . .
C65 C 0.0841(2) 0.4955(3) 0.46525(13) 0.0263(9) Uani 1 1 d . . .
C66 C 0.3231(2) 0.4503(3) 0.48889(12) 0.0262(9) Uani 1 1 d . . .
C67 C 0.3610(2) 0.4099(2) 0.44870(13) 0.0254(9) Uani 1 1 d . . .
C68 C 0.2930(2) 0.3542(2) 0.41851(13) 0.0251(9) Uani 1 1 d . . .
C69 C 0.2883(2) 0.3588(2) 0.36992(13) 0.0245(9) Uani 1 1 d . . .
C70 C 0.4219(2) 0.4690(3) 0.42880(13) 0.0256(9) Uani 1 1 d . . .
C71 C 0.4158(2) 0.4736(3) 0.37793(13) 0.0258(9) Uani 1 1 d . . .
C72 C 0.3505(2) 0.4198(2) 0.34898(13) 0.0240(9) Uani 1 1 d . . .
C73 C 0.3267(2) 0.8520(2) 0.43123(12) 0.0200(8) Uani 1 1 d . . .
C74 C 0.3930(2) 0.7770(2) 0.44841(12) 0.0217(8) Uani 1 1 d . . .
C75 C 0.4370(2) 0.5773(3) 0.36520(13) 0.0248(9) Uani 1 1 d . . .
C76 C 0.4475(2) 0.5693(3) 0.44788(13) 0.0264(9) Uani 1 1 d . . .
C77 C 0.1266(2) 0.3718(2) 0.35972(13) 0.0237(8) Uani 1 1 d . . .
C78 C 0.2030(2) 0.3682(2) 0.33962(12) 0.0247(9) Uani 1 1 d . . .
C79 C 0.7403(3) 0.7045(4) 0.36620(17) 0.0618(14) Uani 1 1 d . . .
C80 C 0.7873(3) 0.7599(4) 0.33842(16) 0.0525(13) Uani 1 1 d . . .
H80 H 0.8407 0.7317 0.3313 0.063 Uiso 1 1 calc R . .
C81 C 0.7614(3) 0.8548(5) 0.32009(17) 0.0764(17) Uani 1 1 d . . .
H81 H 0.7968 0.8918 0.3014 0.092 Uiso 1 1 calc R . .
C82 C 0.6848(4) 0.8936(5) 0.3293(2) 0.093(2) Uani 1 1 d . . .
H82 H 0.6643 0.9583 0.3169 0.111 Uiso 1 1 calc R . .
C83 C 0.6344(4) 0.8351(6) 0.3586(2) 0.094(2) Uani 1 1 d . . .
H83 H 0.5802 0.8619 0.3653 0.113 Uiso 1 1 calc R . .
C84 C 0.6631(3) 0.7406(5) 0.3772(2) 0.0825(19) Uani 1 1 d . . .
H84 H 0.6301 0.7027 0.3967 0.099 Uiso 1 1 calc R . .
C85 C 0.7685(4) 0.6086(4) 0.38793(18) 0.099(2) Uani 1 1 d . . .
H85A H 0.8191 0.6201 0.4129 0.149 Uiso 1 1 calc R . .
H85B H 0.7857 0.5623 0.3639 0.149 Uiso 1 1 calc R . .
H85C H 0.7201 0.5780 0.4018 0.149 Uiso 1 1 calc R . .
C86 C 0.1328(3) 0.7565(4) 0.12123(16) 0.0655(15) Uani 1 1 d . . .
H86A H 0.1567 0.8252 0.1158 0.079 Uiso 1 1 calc R . .
H86B H 0.0948 0.7349 0.0916 0.079 Uiso 1 1 calc R . .
C87 C 0.08413(18) 0.7620(2) 0.15646(9) 0.0047(6) Uani 1 1 d . . .
H87A H 0.0768 0.6932 0.1690 0.007 Uiso 1 1 calc R . .
H87B H 0.0262 0.7909 0.1442 0.007 Uiso 1 1 calc R . .
H87C H 0.1140 0.8059 0.1819 0.007 Uiso 1 1 calc R . .
O1 O 0.15072(16) 0.94445(19) 0.20743(8) 0.0345(7) Uani 1 1 d . . .
O2 O 0.21233(16) 1.13081(18) 0.37836(9) 0.0351(7) Uani 1 1 d . . .
O3 O 0.35760(14) 0.97279(16) 0.36753(8) 0.0245(6) Uani 1 1 d . . .
O4 O 0.45298(14) 0.97412(17) 0.38742(8) 0.0303(6) Uani 1 1 d . . .
O5 O 0.30187(15) 0.79078(18) 0.24377(8) 0.0290(6) Uani 1 1 d . . .
O6 O 0.34637(15) 0.88891(17) 0.25782(8) 0.0329(6) Uani 1 1 d . . .
O7 O 0.13040(14) 0.99116(17) 0.43637(8) 0.0261(6) Uani 1 1 d . . .
O8 O 0.12166(15) 0.98313(17) 0.48756(8) 0.0294(6) Uani 1 1 d . . .
O9 O -0.00565(14) 0.85397(17) 0.33694(8) 0.0257(6) Uani 1 1 d . . .
O10 O 0.07708(14) 0.77023(16) 0.25699(8) 0.0233(6) Uani 1 1 d . . .
O11 O 0.02594(15) 0.63370(18) 0.21721(8) 0.0341(7) Uani 1 1 d . . .
H11 H 0.0262 0.5696 0.2144 0.051 Uiso 1 1 calc R . .
O12 O 0.2091(4) 0.6803(4) 0.1331(2) 0.184(2) Uani 1 1 d . . .
H12 H 0.1931 0.6223 0.1223 0.276 Uiso 1 1 calc R . .
H8 H 0.043(2) 0.951(2) 0.2727(10) 0.030(10) Uiso 1 1 d . . .
H3 H 0.068(2) 1.030(2) 0.3431(10) 0.028(9) Uiso 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'
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
O10 C1 C25 120.6(3) . . ?
O10 C1 C26 117.0(3) . . ?
C25 C1 C26 102.1(3) . . ?
O10 C1 C8 111.0(3) . . ?
C25 C1 C8 107.6(3) . . ?
C26 C1 C8 95.3(3) . . ?
C24 C2 C26 100.2(3) . . ?
C24 C2 C9 113.2(3) . . ?
C26 C2 C9 114.7(3) . . ?
C24 C2 C3 104.6(3) . . ?
C26 C2 C3 93.9(2) . . ?
C9 C2 C3 126.0(3) . . ?
C4 C3 C8 115.7(3) . . ?
C4 C3 C2 117.2(3) . . ?
C8 C3 C2 101.7(3) . . ?
C4 C3 H3 103.8(15) . . ?
C8 C3 H3 107.4(16) . . ?
C2 C3 H3 110.8(15) . . ?
O2 C4 C5 120.1(3) . . ?
O2 C4 C3 121.0(3) . . ?
C5 C4 C3 118.9(3) . . ?
C6 C5 C4 125.2(4) . . ?
C6 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
O1 C7 C6 119.6(3) . . ?
O1 C7 C8 120.5(3) . . ?
C6 C7 C8 119.9(3) . . ?
C7 C8 C1 113.2(3) . . ?
C7 C8 C3 118.1(3) . . ?
C1 C8 C3 104.1(3) . . ?
C7 C8 H8 109.6(17) . . ?
C1 C8 H8 102.6(18) . . ?
C3 C8 H8 108.0(17) . . ?
O7 C9 C44 112.3(2) . . ?
O7 C9 C48 115.3(3) . . ?
C44 C9 C48 98.3(3) . . ?
O7 C9 C2 104.7(3) . . ?
C44 C9 C2 113.7(3) . . ?
C48 C9 C2 112.9(3) . . ?
O8 C10 C11 100.7(3) . . ?
O8 C10 C12 110.4(3) . . ?
C11 C10 C12 111.7(3) . . ?
O8 C10 C13 109.9(3) . . ?
C11 C10 C13 111.6(3) . . ?
C12 C10 C13 112.0(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 C24 107.1(3) . . ?
O3 C14 C73 116.0(3) . . ?
C24 C14 C73 107.9(3) . . ?
O3 C14 C58 114.8(3) . . ?
C24 C14 C58 108.2(3) . . ?
C73 C14 C58 102.5(3) . . ?
O4 C15 C16 110.1(3) . . ?
O4 C15 C17 110.5(3) . . ?
C16 C15 C17 111.6(3) . . ?
O4 C15 C18 100.4(3) . . ?
C16 C15 C18 112.5(3) . . ?
C17 C15 C18 111.2(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 C25 113.7(3) . . ?
O5 C19 C59 115.9(3) . . ?
C25 C19 C59 107.8(3) . . ?
O5 C19 C29 105.6(3) . . ?
C25 C19 C29 110.9(3) . . ?
C59 C19 C29 102.3(3) . . ?
O6 C20 C22 110.2(3) . . ?
O6 C20 C21 109.8(3) . . ?
C22 C20 C21 111.9(4) . . ?
O6 C20 C23 99.7(3) . . ?
C22 C20 C23 110.7(3) . . ?
C21 C20 C23 113.9(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C14 124.7(3) . . ?
C25 C24 C2 110.8(3) . . ?
C14 C24 C2 124.5(3) . . ?
C24 C25 C1 106.1(3) . . ?
C24 C25 C19 124.2(3) . . ?
C1 C25 C19 129.7(3) . . ?
O9 C26 C27 60.25(19) . . ?
O9 C26 C1 116.2(3) . . ?
C27 C26 C1 131.3(3) . . ?
O9 C26 C2 119.3(3) . . ?
C27 C26 C2 126.8(3) . . ?
C1 C26 C2 98.4(3) . . ?
C26 C27 O9 59.67(19) . . ?
C26 C27 C42 115.7(3) . . ?
O9 C27 C42 118.9(3) . . ?
C26 C27 C38 123.2(3) . . ?
O9 C27 C38 126.5(3) . . ?
C42 C27 C38 106.7(3) . . ?
O11 C28 O10 101.5(3) . . ?
O11 C28 C37 107.9(3) . . ?
O10 C28 C37 119.1(3) . . ?
O11 C28 C32 110.3(3) . . ?
O10 C28 C32 118.5(3) . . ?
C37 C28 C32 99.3(3) . . ?
C32 C29 C30 119.2(3) . . ?
C32 C29 C19 128.4(3) . . ?
C30 C29 C19 107.5(3) . . ?
C35 C30 C31 120.5(3) . . ?
C35 C30 C29 122.1(3) . . ?
C31 C30 C29 109.8(3) . . ?
C75 C31 C30 119.7(3) . . ?
C75 C31 C59 121.1(3) . . ?
C30 C31 C59 109.1(3) . . ?
C29 C32 C33 118.8(3) . . ?
C29 C32 C28 132.3(3) . . ?
C33 C32 C28 105.0(3) . . ?
C34 C33 C36 119.8(3) . . ?
C34 C33 C32 121.8(3) . . ?
C36 C33 C32 108.6(3) . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 C78 120.4(3) . . ?
C35 C34 C78 107.8(3) . . ?
C30 C35 C34 118.4(3) . . ?
C30 C35 C72 120.1(3) . . ?
C34 C35 C72 108.4(3) . . ?
C41 C36 C33 119.5(3) . . ?
C41 C36 C37 122.3(3) . . ?
C33 C36 C37 107.7(3) . . ?
C38 C37 C36 117.8(3) . . ?
C38 C37 C28 131.6(3) . . ?
C36 C37 C28 105.9(3) . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 C27 125.6(3) . . ?
C39 C38 C27 106.1(3) . . ?
C40 C39 C43 119.8(3) . . ?
C40 C39 C38 121.4(3) . . ?
C43 C39 C38 110.0(3) . . ?
C39 C40 C41 118.7(3) . . ?
C39 C40 C64 119.5(3) . . ?
C41 C40 C64 108.7(3) . . ?
C36 C41 C40 119.0(3) . . ?
C36 C41 C77 120.7(3) . . ?
C40 C41 C77 108.6(3) . . ?
C44 C42 C43 121.8(3) . . ?
C44 C42 C27 121.8(3) . . ?
C43 C42 C27 107.8(3) . . ?
C47 C43 C42 120.8(3) . . ?
C47 C43 C39 120.6(3) . . ?
C42 C43 C39 109.1(3) . . ?
C42 C44 C45 117.7(3) . . ?
C42 C44 C9 126.0(3) . . ?
C45 C44 C9 110.9(3) . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 C49 120.2(3) . . ?
C44 C45 C49 108.1(3) . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 C52 120.4(3) . . ?
C47 C46 C52 107.3(3) . . ?
C43 C47 C65 119.6(3) . . ?
C43 C47 C46 117.7(3) . . ?
C65 C47 C46 108.8(3) . . ?
C73 C48 C49 117.9(3) . . ?
C73 C48 C9 125.4(3) . . ?
C49 C48 C9 110.4(3) . . ?
C50 C49 C48 122.6(3) . . ?
C50 C49 C45 118.9(3) . . ?
C48 C49 C45 108.3(3) . . ?
C49 C50 C53 118.2(3) . . ?
C49 C50 C51 120.9(3) . . ?
C53 C50 C51 109.0(3) . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 C55 120.0(3) . . ?
C50 C51 C55 107.3(3) . . ?
C51 C52 C60 121.1(3) . . ?
C51 C52 C46 118.9(3) . . ?
C60 C52 C46 107.5(3) . . ?
C74 C53 C50 119.6(3) . . ?
C74 C53 C54 120.2(3) . . ?
C50 C53 C54 108.0(3) . . ?
C76 C54 C55 120.3(3) . . ?
C76 C54 C53 119.6(3) . . ?
C55 C54 C53 107.2(3) . . ?
C66 C55 C51 119.4(3) . . ?
C66 C55 C54 119.9(3) . . ?
C51 C55 C54 108.5(3) . . ?
C57 C56 C58 121.5(3) . . ?
C57 C56 C74 119.3(3) . . ?
C58 C56 C74 109.2(3) . . ?
C56 C57 C75 118.1(3) . . ?
C56 C57 C76 120.1(3) . . ?
C75 C57 C76 108.6(3) . . ?
C59 C58 C56 120.5(3) . . ?
C59 C58 C14 122.6(3) . . ?
C56 C58 C14 109.2(3) . . ?
C58 C59 C31 119.2(3) . . ?
C58 C59 C19 124.6(3) . . ?
C31 C59 C19 109.2(3) . . ?
C61 C60 C52 119.7(3) . . ?
C61 C60 C65 119.5(3) . . ?
C52 C60 C65 108.7(3) . . ?
C60 C61 C66 119.6(3) . . ?
C60 C61 C62 120.3(3) . . ?
C66 C61 C62 107.8(3) . . ?
C63 C62 C68 119.8(3) . . ?
C63 C62 C61 120.0(3) . . ?
C68 C62 C61 108.3(3) . . ?
C62 C63 C77 120.1(3) . . ?
C62 C63 C64 119.6(3) . . ?
C77 C63 C64 108.0(3) . . ?
C65 C64 C40 120.7(3) . . ?
C65 C64 C63 119.9(3) . . ?
C40 C64 C63 107.0(3) . . ?
C64 C65 C47 119.7(3) . . ?
C64 C65 C60 120.7(3) . . ?
C47 C65 C60 107.7(3) . . ?
C55 C66 C61 120.3(3) . . ?
C55 C66 C67 119.7(3) . . ?
C61 C66 C67 107.9(3) . . ?
C70 C67 C68 120.2(3) . . ?
C70 C67 C66 119.5(3) . . ?
C68 C67 C66 108.1(3) . . ?
C69 C68 C67 119.8(3) . . ?
C69 C68 C62 120.1(3) . . ?
C67 C68 C62 108.0(3) . . ?
C68 C69 C72 120.5(3) . . ?
C68 C69 C78 120.0(3) . . ?
C72 C69 C78 107.4(3) . . ?
C67 C70 C71 119.2(3) . . ?
C67 C70 C76 120.3(3) . . ?
C71 C70 C76 108.2(3) . . ?
C72 C71 C70 120.5(3) . . ?
C72 C71 C75 119.5(3) . . ?
C70 C71 C75 108.0(3) . . ?
C71 C72 C69 119.8(3) . . ?
C71 C72 C35 119.8(3) . . ?
C69 C72 C35 108.0(3) . . ?
C48 C73 C74 120.4(3) . . ?
C48 C73 C14 122.7(3) . . ?
C74 C73 C14 109.0(3) . . ?
C53 C74 C73 121.1(3) . . ?
C53 C74 C56 120.4(3) . . ?
C73 C74 C56 108.2(3) . . ?
C31 C75 C57 119.3(3) . . ?
C31 C75 C71 120.2(3) . . ?
C57 C75 C71 107.7(3) . . ?
C54 C76 C57 120.2(3) . . ?
C54 C76 C70 120.2(3) . . ?
C57 C76 C70 107.5(3) . . ?
C78 C77 C41 119.4(3) . . ?
C78 C77 C63 120.1(3) . . ?
C41 C77 C63 107.6(3) . . ?
C77 C78 C34 120.2(3) . . ?
C77 C78 C69 119.9(3) . . ?
C34 C78 C69 108.4(3) . . ?
C84 C79 C80 120.8(6) . . ?
C84 C79 C85 114.8(6) . . ?
C80 C79 C85 124.3(6) . . ?
C79 C80 C81 123.4(5) . . ?
C79 C80 H80 118.3 . . ?
C81 C80 H80 118.3 . . ?
C82 C81 C80 118.3(6) . . ?
C82 C81 H81 120.9 . . ?
C80 C81 H81 120.9 . . ?
C81 C82 C83 118.6(6) . . ?
C81 C82 H82 120.7 . . ?
C83 C82 H82 120.7 . . ?
C84 C83 C82 121.7(6) . . ?
C84 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
C79 C84 C83 117.2(6) . . ?
C79 C84 H84 121.4 . . ?
C83 C84 H84 121.4 . . ?
C79 C85 H85A 109.5 . . ?
C79 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C79 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 O12 111.4(4) . . ?
C87 C86 H86A 109.4 . . ?
O12 C86 H86A 109.4 . . ?
C87 C86 H86B 109.4 . . ?
O12 C86 H86B 109.4 . . ?
H86A C86 H86B 108.0 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C14 O3 O4 103.8(2) . . ?
C15 O4 O3 109.0(2) . . ?
C19 O5 O6 103.6(2) . . ?
C20 O6 O5 106.9(2) . . ?
C9 O7 O8 105.3(2) . . ?
C10 O8 O7 106.5(2) . . ?
C26 O9 C27 60.08(19) . . ?
C1 O10 C28 119.0(3) . . ?
C28 O11 H11 109.5 . . ?
C86 O12 H12 109.5 . . ?
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 O10 1.397(4) . ?
C1 C25 1.501(4) . ?
C1 C26 1.501(4) . ?
C1 C8 1.575(4) . ?
C2 C24 1.509(4) . ?
C2 C26 1.538(4) . ?
C2 C9 1.566(4) . ?
C2 C3 1.606(4) . ?
C3 C4 1.523(5) . ?
C3 C8 1.587(5) . ?
C3 H3 1.09(3) . ?
C4 O2 1.215(4) . ?
C4 C5 1.471(5) . ?
C5 C6 1.335(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.468(5) . ?
C6 H6 0.9500 . ?
C7 O1 1.235(4) . ?
C7 C8 1.503(4) . ?
C8 H8 1.03(3) . ?
C9 O7 1.418(3) . ?
C9 C44 1.550(4) . ?
C9 C48 1.560(4) . ?
C10 O8 1.458(4) . ?
C10 C11 1.508(4) . ?
C10 C12 1.512(4) . ?
C10 C13 1.516(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O3 1.438(4) . ?
C14 C24 1.487(4) . ?
C14 C73 1.517(4) . ?
C14 C58 1.523(4) . ?
C15 O4 1.455(4) . ?
C15 C16 1.501(5) . ?
C15 C17 1.504(5) . ?
C15 C18 1.521(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O5 1.430(4) . ?
C19 C25 1.516(4) . ?
C19 C59 1.528(4) . ?
C19 C29 1.543(4) . ?
C20 O6 1.465(4) . ?
C20 C22 1.510(5) . ?
C20 C21 1.512(5) . ?
C20 C23 1.527(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.343(4) . ?
C26 O9 1.444(3) . ?
C26 C27 1.450(4) . ?
C27 O9 1.452(4) . ?
C27 C42 1.487(4) . ?
C27 C38 1.506(4) . ?
C28 O11 1.411(4) . ?
C28 O10 1.419(4) . ?
C28 C37 1.533(4) . ?
C28 C32 1.548(5) . ?
C29 C32 1.360(4) . ?
C29 C30 1.455(5) . ?
C30 C35 1.382(4) . ?
C30 C31 1.431(5) . ?
C31 C75 1.397(5) . ?
C31 C59 1.434(4) . ?
C32 C33 1.449(4) . ?
C33 C34 1.386(4) . ?
C33 C36 1.446(4) . ?
C34 C35 1.439(5) . ?
C34 C78 1.441(4) . ?
C35 C72 1.450(5) . ?
C36 C41 1.389(4) . ?
C36 C37 1.451(4) . ?
C37 C38 1.360(4) . ?
C38 C39 1.444(4) . ?
C39 C40 1.394(4) . ?
C39 C43 1.439(5) . ?
C40 C41 1.425(5) . ?
C40 C64 1.444(5) . ?
C41 C77 1.441(4) . ?
C42 C44 1.370(4) . ?
C42 C43 1.430(4) . ?
C43 C47 1.395(5) . ?
C44 C45 1.436(4) . ?
C45 C46 1.390(4) . ?
C45 C49 1.454(4) . ?
C46 C47 1.443(5) . ?
C46 C52 1.469(5) . ?
C47 C65 1.441(4) . ?
C48 C73 1.371(4) . ?
C48 C49 1.441(4) . ?
C49 C50 1.394(4) . ?
C50 C53 1.435(4) . ?
C50 C51 1.445(4) . ?
C51 C52 1.379(5) . ?
C51 C55 1.448(4) . ?
C52 C60 1.441(5) . ?
C53 C74 1.379(4) . ?
C53 C54 1.459(4) . ?
C54 C76 1.388(5) . ?
C54 C55 1.452(4) . ?
C55 C66 1.403(5) . ?
C56 C57 1.401(4) . ?
C56 C58 1.419(4) . ?
C56 C74 1.453(4) . ?
C57 C75 1.437(5) . ?
C57 C76 1.447(5) . ?
C58 C59 1.361(4) . ?
C60 C61 1.396(4) . ?
C60 C65 1.445(5) . ?
C61 C66 1.450(5) . ?
C61 C62 1.454(5) . ?
C62 C63 1.395(5) . ?
C62 C68 1.452(5) . ?
C63 C77 1.443(5) . ?
C63 C64 1.459(4) . ?
C64 C65 1.390(5) . ?
C66 C67 1.463(5) . ?
C67 C70 1.400(4) . ?
C67 C68 1.443(5) . ?
C68 C69 1.379(5) . ?
C69 C72 1.442(4) . ?
C69 C78 1.458(5) . ?
C70 C71 1.441(5) . ?
C70 C76 1.448(4) . ?
C71 C72 1.386(5) . ?
C71 C75 1.451(4) . ?
C73 C74 1.442(4) . ?
C77 C78 1.385(4) . ?
C79 C84 1.356(6) . ?
C79 C80 1.361(6) . ?
C79 C85 1.433(6) . ?
C80 C81 1.379(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.345(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.442(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.387(7) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.345(5) . ?
C86 O12 1.535(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
O3 O4 1.486(3) . ?
O5 O6 1.477(3) . ?
O7 O8 1.491(3) . ?
O11 H11 0.8400 . ?
O12 H12 0.8400 . ?
