#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:34:49 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/38/4133825.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_4133825
loop_
_publ_author_name
'Zhang, Xu'
'Li, Libo'
'Wang, Jia-Xin'
'Wen, Hui-Min'
'Krishna, Rajamani'
'Wu, Hui'
'Zhou, Wei'
'Chen, Zhong-Ning'
'Li, Bin'
'Qian, Guodong'
'Chen, Banglin'
_publ_section_title
;
 Selective Ethane/Ethylene Separation in a Robust Microporous
 Hydrogen-Bonded Organic Framework.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12428
_journal_year                    2019
_chemical_formula_sum            'C60 H30 O12'
_chemical_formula_weight         942.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.088(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.539(3)
_cell_length_b                   40.639(5)
_cell_length_c                   13.7223(17)
_cell_measurement_reflns_used    2992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.50
_cell_volume                     12498(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1562
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            62104
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.147
_diffrn_reflns_theta_min         2.441
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         13823
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1210P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5931
_reflns_number_total             13823
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b12428_si_002.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4133825
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.81392(15) 0.23032(7) 0.2794(3) 0.0671(11) Uani 1 1 d . .
H1A H 0.791041 0.213949 0.274225 0.101 Uiso 1 1 calc R U
O2 O 0.72777(14) 0.25639(6) 0.2348(3) 0.0555(9) Uani 1 1 d . .
O3 O 0.55108(11) 0.45042(6) 0.3576(2) 0.0425(8) Uani 1 1 d . .
H3B H 0.515653 0.454768 0.366748 0.064 Uiso 1 1 calc R U
O4 O 0.55915(11) 0.50548(7) 0.3590(2) 0.0431(8) Uani 1 1 d . .
O5 O 0.74191(16) 0.67418(7) 0.2286(3) 0.0629(10) Uani 1 1 d . .
O6 O 0.82863(15) 0.69993(6) 0.2673(2) 0.0564(9) Uani 1 1 d . .
H6B H 0.805816 0.716324 0.264611 0.085 Uiso 1 1 calc R U
O7 O 0.44996(11) 0.51817(7) 0.3972(2) 0.0440(8) Uani 1 1 d . .
H7B H 0.485590 0.513871 0.389328 0.066 Uiso 1 1 calc R U
O8 O 0.44087(11) 0.46316(6) 0.3905(2) 0.0390(7) Uani 1 1 d . .
O9 O 0.26797(14) 0.29176(6) 0.5183(2) 0.0549(9) Uani 1 1 d . .
H9A H 0.280857 0.272386 0.517291 0.082 Uiso 1 1 calc R U
O10 O 0.18062(14) 0.26606(6) 0.4823(2) 0.0535(9) Uani 1 1 d . .
O11 O -0.17447(14) 0.26398(6) 0.5307(2) 0.0549(9) Uani 1 1 d . .
H11A H -0.196677 0.247327 0.526316 0.082 Uiso 1 1 calc R U
O12 O -0.26017(14) 0.28972(6) 0.4826(3) 0.0554(9) Uani 1 1 d . .
C1 C 0.7841(2) 0.25616(9) 0.2597(3) 0.0466(12) Uani 1 1 d . .
C2 C 0.81734(19) 0.28778(8) 0.2631(3) 0.0377(10) Uani 1 1 d . .
C3 C 0.8782(2) 0.28772(9) 0.2805(4) 0.0496(13) Uani 1 1 d . .
H3A H 0.899164 0.267545 0.291371 0.059 Uiso 1 1 calc R U
C4 C 0.90910(19) 0.31711(8) 0.2823(3) 0.0441(11) Uani 1 1 d . .
H4A H 0.951416 0.316958 0.293736 0.053 Uiso 1 1 calc R U
C5 C 0.87928(17) 0.34684(8) 0.2677(3) 0.0306(9) Uani 1 1 d . .
C6 C 0.81737(18) 0.34674(9) 0.2491(3) 0.0394(10) Uani 1 1 d . .
H6A H 0.796455 0.366918 0.238036 0.047 Uiso 1 1 calc R U
C7 C 0.78597(19) 0.31724(9) 0.2467(3) 0.0421(11) Uani 1 1 d . .
H7A H 0.743704 0.317125 0.234040 0.050 Uiso 1 1 calc R U
C8 C 0.91192(16) 0.37756(8) 0.2676(3) 0.0281(9) Uani 1 1 d . .
C9 C 0.93823(14) 0.40253(7) 0.2627(3) 0.0214(8) Uani 1 1 d . .
C10 C 0.96953(13) 0.43273(7) 0.2566(3) 0.0170(7) Uani 1 1 d . .
C11 C 0.93855(13) 0.46297(7) 0.2622(2) 0.0170(7) Uani 1 1 d . .
C12 C 0.87709(14) 0.46303(7) 0.2780(3) 0.0216(8) Uani 1 1 d . .
C13 C 0.82576(14) 0.46351(8) 0.2917(3) 0.0239(8) Uani 1 1 d . .
C14 C 0.76402(14) 0.46638(8) 0.3073(3) 0.0244(8) Uani 1 1 d . .
C15 C 0.72856(15) 0.43864(9) 0.3150(3) 0.0308(9) Uani 1 1 d . .
H15A H 0.745456 0.417321 0.311204 0.037 Uiso 1 1 calc R U
C16 C 0.66862(15) 0.44199(9) 0.3282(3) 0.0305(9) Uani 1 1 d . .
H16A H 0.644198 0.423075 0.331940 0.037 Uiso 1 1 calc R U
C17 C 0.64469(15) 0.47332(9) 0.3358(3) 0.0303(9) Uani 1 1 d . .
C18 C 0.67950(15) 0.50106(8) 0.3284(3) 0.0277(9) Uani 1 1 d . .
H18A H 0.662539 0.522363 0.332012 0.033 Uiso 1 1 calc R U
C19 C 0.73927(15) 0.49751(9) 0.3155(3) 0.0280(9) Uani 1 1 d . .
H19A H 0.763600 0.516483 0.312373 0.034 Uiso 1 1 calc R U
C20 C 0.58096(15) 0.47780(10) 0.3522(3) 0.0323(9) Uani 1 1 d . .
C21 C 0.96911(13) 0.49286(7) 0.2562(3) 0.0168(7) Uani 1 1 d . U
C22 C 0.93853(14) 0.52353(7) 0.2615(3) 0.0207(7) Uani 1 1 d . U
C23 C 0.91476(15) 0.54960(7) 0.2632(3) 0.0228(8) Uani 1 1 d . U
C24 C 0.88570(16) 0.58109(7) 0.2609(3) 0.0263(8) Uani 1 1 d . U
C25 C 0.82361(17) 0.58290(8) 0.2361(3) 0.0306(9) Uani 1 1 d . U
H25A H 0.800945 0.563397 0.222802 0.037 Uiso 1 1 calc R U
C26 C 0.79599(18) 0.61307(8) 0.2313(3) 0.0369(10) Uani 1 1 d . U
H26A H 0.754213 0.614425 0.213058 0.044 Uiso 1 1 calc R U
C27 C 0.82880(18) 0.64179(8) 0.2531(3) 0.0332(9) Uani 1 1 d . U
C28 C 0.89001(18) 0.64031(8) 0.2781(3) 0.0343(9) Uani 1 1 d . U
H28A H 0.912234 0.659913 0.292265 0.041 Uiso 1 1 calc R U
C29 C 0.91870(16) 0.60988(8) 0.2823(3) 0.0291(8) Uani 1 1 d . U
H29A H 0.960580 0.608670 0.299694 0.035 Uiso 1 1 calc R U
C30 C 0.7982(2) 0.67410(9) 0.2499(3) 0.0386(10) Uani 1 1 d . .
C31 C 0.41959(15) 0.49046(9) 0.4008(3) 0.0324(9) Uani 1 1 d . .
C32 C 0.35560(15) 0.49487(9) 0.4166(3) 0.0297(9) Uani 1 1 d . U
C33 C 0.32100(15) 0.46727(9) 0.4234(3) 0.0299(9) Uani 1 1 d . U
H33A H 0.338300 0.446038 0.419848 0.036 Uiso 1 1 calc R U
C34 C 0.26117(15) 0.47031(8) 0.4352(3) 0.0282(9) Uani 1 1 d . U
H34A H 0.237123 0.451225 0.438528 0.034 Uiso 1 1 calc R U
C35 C 0.23606(15) 0.50164(8) 0.4424(3) 0.0262(8) Uani 1 1 d . U
C36 C 0.27103(15) 0.53000(8) 0.4359(3) 0.0275(8) Uani 1 1 d . U
H36A H 0.254190 0.551299 0.440556 0.033 Uiso 1 1 calc R U
C37 C 0.33106(15) 0.52612(9) 0.4223(3) 0.0301(9) Uani 1 1 d . U
H37A H 0.355406 0.544982 0.417017 0.036 Uiso 1 1 calc R U
C38 C 0.17383(15) 0.50403(8) 0.4578(3) 0.0250(8) Uani 1 1 d . .
C39 C 0.12254(15) 0.50381(7) 0.4721(3) 0.0220(8) Uani 1 1 d . .
C40 C 0.06097(14) 0.50211(7) 0.4871(3) 0.0177(7) Uani 1 1 d . U
C41 C 0.03377(14) 0.47118(7) 0.4949(2) 0.0160(7) Uani 1 1 d . U
C42 C 0.06827(14) 0.44161(7) 0.4893(3) 0.0207(7) Uani 1 1 d . U
C43 C 0.09522(16) 0.41627(8) 0.4870(3) 0.0261(8) Uani 1 1 d . U
C44 C 0.12502(16) 0.38519(8) 0.4870(3) 0.0284(9) Uani 1 1 d . .
C45 C 0.18640(17) 0.38330(9) 0.5065(3) 0.0349(10) Uani 1 1 d . .
H45A H 0.209272 0.402837 0.517524 0.042 Uiso 1 1 calc R U
C46 C 0.21487(18) 0.35267(8) 0.5102(3) 0.0362(10) Uani 1 1 d . .
H46A H 0.257064 0.351405 0.523014 0.043 Uiso 1 1 calc R U
C47 C 0.18144(18) 0.32424(8) 0.4952(3) 0.0356(10) Uani 1 1 d . .
C48 C 0.11976(18) 0.32608(8) 0.4758(3) 0.0340(10) Uani 1 1 d . .
H48A H 0.096854 0.306482 0.466749 0.041 Uiso 1 1 calc R U
C49 C 0.09154(18) 0.35646(8) 0.4695(3) 0.0328(9) Uani 1 1 d . .
H49A H 0.049564 0.357729 0.453372 0.039 Uiso 1 1 calc R U
C50 C 0.2107(2) 0.29165(9) 0.4990(3) 0.0401(11) Uani 1 1 d . .
C51 C -0.02705(14) 0.46886(7) 0.5077(2) 0.0161(7) Uani 1 1 d . U
C52 C -0.05435(14) 0.43750(7) 0.5153(3) 0.0203(7) Uani 1 1 d . .
C53 C -0.07852(16) 0.41144(7) 0.5174(3) 0.0256(8) Uani 1 1 d . .
C54 C -0.10980(16) 0.38089(8) 0.5173(3) 0.0274(8) Uani 1 1 d . .
C55 C -0.08024(18) 0.35152(8) 0.5424(3) 0.0347(10) Uani 1 1 d . .
H55A H -0.038485 0.351638 0.561611 0.042 Uiso 1 1 calc R U
C56 C -0.11137(18) 0.32225(8) 0.5396(3) 0.0363(10) Uani 1 1 d . .
H56A H -0.091036 0.302271 0.556863 0.044 Uiso 1 1 calc R U
C57 C -0.17157(19) 0.32196(8) 0.5118(3) 0.0356(10) Uani 1 1 d . .
C58 C -0.20259(18) 0.35068(8) 0.4871(3) 0.0370(10) Uani 1 1 d . .
H58A H -0.244394 0.350205 0.468440 0.044 Uiso 1 1 calc R U
C59 C -0.17133(17) 0.38032(8) 0.4902(3) 0.0356(10) Uani 1 1 d . .
H59A H -0.191994 0.400270 0.473796 0.043 Uiso 1 1 calc R U
C60 C -0.2059(2) 0.29003(9) 0.5063(3) 0.0393(10) 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
C1 O1 H1A 109.5 . .
C20 O3 H3B 109.5 . .
C30 O6 H6B 109.5 . .
C31 O7 H7B 109.5 . .
C50 O9 H9A 109.5 . .
C60 O11 H11A 109.5 . .
O1 C1 O2 123.7(3) . .
O1 C1 C2 117.3(4) . .
O2 C1 C2 119.0(4) . .
C3 C2 C7 120.7(3) . .
C3 C2 C1 119.8(4) . .
C7 C2 C1 119.4(4) . .
C2 C3 C4 119.7(4) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
C3 C4 C5 121.0(4) . .
C3 C4 H4A 119.5 . .
C5 C4 H4A 119.5 . .
C4 C5 C6 119.0(3) . .
C4 C5 C8 120.8(3) . .
C6 C5 C8 120.1(3) . .
C7 C6 C5 120.3(4) . .
C7 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C6 C7 C2 119.2(4) . .
C6 C7 H7A 120.4 . .
C2 C7 H7A 120.4 . .
C9 C8 C5 176.8(4) . .
C8 C9 C10 179.6(4) . .
C10 C10 C11 120.04(17) 2_755 .
C10 C10 C9 120.36(17) 2_755 .
C11 C10 C9 119.6(3) . .
C21 C11 C10 119.9(3) . .
C21 C11 C12 119.9(3) . .
C10 C11 C12 120.1(3) . .
C13 C12 C11 179.1(4) . .
C12 C13 C14 176.2(4) . .
C19 C14 C15 119.4(3) . .
C19 C14 C13 119.3(3) . .
C15 C14 C13 121.3(3) . .
C16 C15 C14 120.3(3) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C15 C16 C17 119.3(3) . .
C15 C16 H16A 120.3 . .
C17 C16 H16A 120.3 . .
C18 C17 C16 120.9(3) . .
C18 C17 C20 118.4(3) . .
C16 C17 C20 120.8(3) . .
C17 C18 C19 119.4(3) . .
C17 C18 H18A 120.3 . .
C19 C18 H18A 120.3 . .
C18 C19 C14 120.6(3) . .
C18 C19 H19A 119.7 . .
C14 C19 H19A 119.7 . .
O4 C20 O3 124.0(3) . .
O4 C20 C17 121.4(3) . .
O3 C20 C17 114.6(3) . .
C11 C21 C21 120.03(17) . 2_755
C11 C21 C22 120.6(3) . .
C21 C21 C22 119.33(18) 2_755 .
C23 C22 C21 177.1(4) . .
C22 C23 C24 177.6(4) . .
C29 C24 C25 120.0(3) . .
C29 C24 C23 120.6(3) . .
C25 C24 C23 119.4(3) . .
C26 C25 C24 119.5(3) . .
C26 C25 H25A 120.3 . .
C24 C25 H25A 120.3 . .
C25 C26 C27 120.6(4) . .
C25 C26 H26A 119.7 . .
C27 C26 H26A 119.7 . .
C28 C27 C26 120.5(3) . .
C28 C27 C30 119.6(4) . .
C26 C27 C30 120.0(4) . .
C27 C28 C29 119.6(3) . .
C27 C28 H28A 120.2 . .
C29 C28 H28A 120.2 . .
C28 C29 C24 119.9(4) . .
C28 C29 H29A 120.0 . .
C24 C29 H29A 120.0 . .
O6 C30 O5 123.4(3) . .
O6 C30 C27 119.3(4) . .
O5 C30 C27 117.3(4) . .
O8 C31 O7 123.9(3) . .
O8 C31 C32 121.5(3) . .
O7 C31 C32 114.6(3) . .
C33 C32 C37 120.6(3) . .
C33 C32 C31 118.4(3) . .
C37 C32 C31 121.0(3) . .
C32 C33 C34 120.2(3) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
C33 C34 C35 119.8(3) . .
C33 C34 H34A 120.1 . .
C35 C34 H34A 120.1 . .
C34 C35 C36 120.5(3) . .
C34 C35 C38 118.5(3) . .
C36 C35 C38 121.0(3) . .
C37 C36 C35 118.4(3) . .
C37 C36 H36A 120.8 . .
C35 C36 H36A 120.8 . .
C32 C37 C36 120.6(3) . .
C32 C37 H37A 119.7 . .
C36 C37 H37A 119.7 . .
C39 C38 C35 175.6(4) . .
C38 C39 C40 177.4(4) . .
C41 C40 C51 120.0(3) . 5_566
C41 C40 C39 119.5(3) . .
C51 C40 C39 120.5(3) 5_566 .
C51 C41 C40 120.6(3) . .
C51 C41 C42 119.4(3) . .
C40 C41 C42 120.0(3) . .
C43 C42 C41 177.0(4) . .
C42 C43 C44 177.0(4) . .
C45 C44 C49 119.8(3) . .
C45 C44 C43 120.6(3) . .
C49 C44 C43 119.5(3) . .
C44 C45 C46 120.1(4) . .
C44 C45 H45A 119.9 . .
C46 C45 H45A 119.9 . .
C47 C46 C45 119.8(4) . .
C47 C46 H46A 120.1 . .
C45 C46 H46A 120.1 . .
C46 C47 C48 120.1(3) . .
C46 C47 C50 120.6(4) . .
C48 C47 C50 119.3(4) . .
C49 C48 C47 120.2(4) . .
C49 C48 H48A 119.9 . .
C47 C48 H48A 119.9 . .
C48 C49 C44 119.8(4) . .
C48 C49 H49A 120.1 . .
C44 C49 H49A 120.1 . .
O10 C50 O9 123.6(3) . .
O10 C50 C47 120.5(4) . .
O9 C50 C47 115.9(4) . .
C41 C51 C40 119.4(2) . 5_566
C41 C51 C52 120.3(3) . .
C40 C51 C52 120.3(3) 5_566 .
C53 C52 C51 177.0(4) . .
C52 C53 C54 177.3(4) . .
C55 C54 C59 119.1(3) . .
C55 C54 C53 121.5(3) . .
C59 C54 C53 119.4(3) . .
C56 C55 C54 120.2(4) . .
C56 C55 H55A 119.9 . .
C54 C55 H55A 119.9 . .
C57 C56 C55 120.1(4) . .
C57 C56 H56A 120.0 . .
C55 C56 H56A 120.0 . .
C56 C57 C58 121.4(3) . .
C56 C57 C60 120.6(4) . .
C58 C57 C60 118.0(4) . .
C57 C58 C59 118.7(4) . .
C57 C58 H58A 120.6 . .
C59 C58 H58A 120.6 . .
C58 C59 C54 120.4(3) . .
C58 C59 H59A 119.8 . .
C54 C59 H59A 119.8 . .
O12 C60 O11 124.0(3) . .
O12 C60 C57 120.8(4) . .
O11 C60 C57 115.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.260(5) .
O1 H1A 0.8400 .
O2 C1 1.279(5) .
O3 C20 1.307(4) .
O3 H3B 0.8400 .
O4 C20 1.235(4) .
O5 C30 1.272(5) .
O6 C30 1.263(5) .
O6 H6B 0.8400 .
O7 C31 1.322(4) .
O7 H7B 0.8400 .
O8 C31 1.223(4) .
O9 C50 1.289(5) .
O9 H9A 0.8400 .
O10 C50 1.250(5) .
O11 C60 1.298(5) .
O11 H11A 0.8400 .
O12 C60 1.231(5) .
C1 C2 1.486(5) .
C2 C3 1.367(6) .
C2 C7 1.397(5) .
C3 C4 1.382(5) .
C3 H3A 0.9500 .
C4 C5 1.387(5) .
C4 H4A 0.9500 .
C5 C6 1.392(5) .
C5 C8 1.449(4) .
C6 C7 1.391(5) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.181(4) .
C9 C10 1.423(4) .
C10 C10 1.404(6) 2_755
C10 C11 1.419(4) .
C11 C21 1.403(4) .
C11 C12 1.425(4) .
C12 C13 1.192(4) .
C13 C14 1.435(4) .
C14 C19 1.392(5) .
C14 C15 1.393(5) .
C15 C16 1.389(5) .
C15 H15A 0.9500 .
C16 C17 1.391(5) .
C16 H16A 0.9500 .
C17 C18 1.384(5) .
C17 C20 1.488(5) .
C18 C19 1.384(5) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C21 C21 1.421(6) 2_755
C21 C22 1.430(4) .
C22 C23 1.189(4) .
C23 C24 1.436(4) .
C24 C29 1.401(5) .
C24 C25 1.407(5) .
C25 C26 1.374(4) .
C25 H25A 0.9500 .
C26 C27 1.397(5) .
C26 H26A 0.9500 .
C27 C28 1.387(5) .
C27 C30 1.482(4) .
C28 C29 1.394(4) .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C31 C32 1.492(5) .
C32 C33 1.375(5) .
C32 C37 1.391(5) .
C33 C34 1.381(5) .
C33 H33A 0.9500 .
C34 C35 1.401(5) .
C34 H34A 0.9500 .
C35 C36 1.405(5) .
C35 C38 1.444(5) .
C36 C37 1.394(5) .
C36 H36A 0.9500 .
C37 H37A 0.9500 .
C38 C39 1.193(5) .
C39 C40 1.426(4) .
C40 C41 1.407(4) .
C40 C51 1.412(4) 5_566
C41 C51 1.404(4) .
C41 C42 1.438(4) .
C42 C43 1.198(4) .
C43 C44 1.430(4) .
C44 C45 1.383(5) .
C44 C49 1.397(5) .
C45 C46 1.399(5) .
C45 H45A 0.9500 .
C46 C47 1.383(5) .
C46 H46A 0.9500 .
C47 C48 1.389(5) .
C47 C50 1.478(5) .
C48 C49 1.388(4) .
C48 H48A 0.9500 .
C49 H49A 0.9500 .
C51 C52 1.424(4) .
C52 C53 1.193(4) .
C53 C54 1.428(4) .
C54 C55 1.392(5) .
C54 C59 1.397(5) .
C55 C56 1.379(5) .
C55 H55A 0.9500 .
C56 C57 1.370(5) .
C56 H56A 0.9500 .
C57 C58 1.384(5) .
C57 C60 1.509(5) .
C58 C59 1.394(5) .
C58 H58A 0.9500 .
C59 H59A 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336005
