#------------------------------------------------------------------------------
#$Date: 2022-06-07 10:07:50 +0300 (Tue, 07 Jun 2022) $
#$Revision: 275856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558883.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_1558883
loop_
_publ_author_name
'Meng, Ling-Hong'
'Li, Xiao-Ming'
'Zhang, Fan-Zhong'
'Wang, Ya-Nan'
'Wang, Bin-Gui'
_publ_section_title
;
 Talascortenes A-G, Highly Oxygenated Diterpenoid Acids from the
 Sea-Anemone-Derived Endozoic Fungus Talaromyces scorteus AS-242.
;
_journal_issue                   8
_journal_name_full               'Journal of natural products'
_journal_page_first              2528
_journal_page_last               2536
_journal_paper_doi               10.1021/acs.jnatprod.0c00628
_journal_volume                  83
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C20 H33 O5.5'
_chemical_formula_weight         361.46
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 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                 118.868(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.917(3)
_cell_length_b                   12.6548(16)
_cell_length_c                   13.9501(15)
_cell_measurement_reflns_used    2897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.6330
_cell_measurement_theta_min      3.6520
_cell_volume                     4006.7(8)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.1203
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12865
_diffrn_reflns_theta_full        66.03
_diffrn_reflns_theta_max         66.03
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9336
_exptl_absorpt_correction_T_min  0.8395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_coef       0.00066(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6638
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.1038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1276P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2491
_refine_ls_wR_factor_ref         0.3021
_reflns_number_gt                3307
_reflns_number_total             6638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np0c00628_si_004.cif
_cod_data_source_block           190913e
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 

 Adding full bibliography for 1558879--1558884.cif.

2022-05-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H66 O11'
_cod_original_formula_weight         722.92
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1558883
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6854(3) 0.2444(6) 0.3946(5) 0.0861(19) Uani 1 1 d . . .
H1 H 0.6758 0.2119 0.3376 0.129 Uiso 1 1 calc R . .
O2 O 0.6299(3) 0.1207(6) 0.4138(4) 0.0801(18) Uani 1 1 d . . .
O3 O 0.7472(2) 0.3215(5) 0.7352(4) 0.0626(13) Uani 1 1 d . . .
H3 H 0.7422 0.3843 0.7188 0.075 Uiso 1 1 calc R . .
O4 O 0.8420(2) 0.2262(4) 0.8820(4) 0.0599(13) Uani 1 1 d . . .
H4 H 0.8136 0.2663 0.8590 0.072 Uiso 1 1 calc R . .
O5 O 0.9302(2) 0.2875(4) 0.8566(4) 0.0649(14) Uani 1 1 d . . .
H5 H 0.9230 0.2842 0.9076 0.078 Uiso 1 1 calc R . .
O6 O 0.3325(2) 0.6242(5) 0.0364(4) 0.0736(16) Uani 1 1 d . . .
H6 H 0.3423 0.6558 -0.0036 0.110 Uiso 1 1 calc R . .
O7 O 0.3801(3) 0.7558(5) 0.1469(5) 0.0757(16) Uani 1 1 d . . .
O8 O 0.2675(2) 0.5452(4) 0.2574(4) 0.0587(13) Uani 1 1 d . . .
H8 H 0.2369 0.5569 0.2593 0.088 Uiso 1 1 calc R . .
O9 O 0.1644(2) 0.6356(5) 0.2096(4) 0.0638(14) Uani 1 1 d . . .
H9 H 0.1392 0.5896 0.1926 0.077 Uiso 1 1 calc R . .
O10 O 0.0875(2) 0.5500(5) 0.0402(4) 0.0669(15) Uani 1 1 d . . .
H10 H 0.0738 0.4954 0.0056 0.080 Uiso 1 1 calc R . .
O11 O 0.0442(3) 0.3694(5) 0.9237(5) 0.091(2) Uani 1 1 d . . .
H11C H 0.0105 0.3412 0.9007 0.110 Uiso 1 1 d R . .
H11D H 0.0637 0.3331 0.9008 0.110 Uiso 1 1 d R . .
C1 C 0.6633(3) 0.1964(8) 0.4517(6) 0.065(2) Uani 1 1 d . . .
C2 C 0.6788(3) 0.2517(6) 0.5601(6) 0.0509(16) Uani 1 1 d . . .
C3 C 0.6481(3) 0.1892(8) 0.6152(6) 0.068(2) Uani 1 1 d . . .
H3A H 0.6466 0.2345 0.6699 0.082 Uiso 1 1 calc R . .
H3B H 0.6078 0.1749 0.5600 0.082 Uiso 1 1 calc R . .
C4 C 0.6762(3) 0.0872(7) 0.6687(7) 0.069(2) Uani 1 1 d . . .
H4A H 0.6712 0.0363 0.6129 0.082 Uiso 1 1 calc R . .
H4B H 0.6564 0.0596 0.7074 0.082 Uiso 1 1 calc R . .
C5 C 0.7420(3) 0.1003(6) 0.7493(6) 0.0583(18) Uani 1 1 d . . .
H5A H 0.7589 0.0313 0.7769 0.070 Uiso 1 1 calc R . .
H5B H 0.7464 0.1424 0.8109 0.070 Uiso 1 1 calc R . .
C6 C 0.7763(3) 0.1533(6) 0.6979(6) 0.0529(17) Uani 1 1 d . . .
C7 C 0.8431(3) 0.1731(6) 0.7895(5) 0.0527(17) Uani 1 1 d . . .
C8 C 0.8801(3) 0.2498(6) 0.7579(6) 0.0553(17) Uani 1 1 d . . .
C9 C 0.8442(3) 0.3468(6) 0.6942(6) 0.0588(18) Uani 1 1 d . . .
H9A H 0.8421 0.3958 0.7457 0.071 Uiso 1 1 calc R . .
H9B H 0.8653 0.3819 0.6616 0.071 Uiso 1 1 calc R . .
C10 C 0.7821(3) 0.3233(7) 0.6047(6) 0.0609(18) Uani 1 1 d . . .
H10A H 0.7841 0.2842 0.5468 0.073 Uiso 1 1 calc R . .
H10B H 0.7621 0.3896 0.5739 0.073 Uiso 1 1 calc R . .
C11 C 0.7462(3) 0.2604(5) 0.6444(5) 0.0464(15) Uani 1 1 d . . .
C12 C 0.8784(3) 0.0726(7) 0.8424(6) 0.066(2) Uani 1 1 d . . .
H12A H 0.8525 0.0227 0.8510 0.079 Uiso 1 1 calc R . .
H12B H 0.9095 0.0905 0.9152 0.079 Uiso 1 1 calc R . .
C13 C 0.9070(3) 0.0157(6) 0.7805(7) 0.0634(19) Uani 1 1 d . . .
H13A H 0.9326 -0.0402 0.8265 0.076 Uiso 1 1 calc R . .
H13B H 0.8763 -0.0167 0.7146 0.076 Uiso 1 1 calc R . .
C14 C 0.9426(3) 0.0904(6) 0.7494(6) 0.0572(17) Uani 1 1 d . . .
C15 C 0.9081(3) 0.1926(7) 0.6953(6) 0.0599(19) Uani 1 1 d . . .
H15A H 0.8770 0.1753 0.6224 0.072 Uiso 1 1 calc R . .
H15B H 0.9346 0.2415 0.6873 0.072 Uiso 1 1 calc R . .
C16 C 0.9561(4) 0.0324(9) 0.6683(7) 0.075(2) Uani 1 1 d . . .
H16 H 0.9660 -0.0386 0.6836 0.090 Uiso 1 1 calc R . .
C17 C 0.9559(4) 0.0678(9) 0.5815(7) 0.083(3) Uani 1 1 d . . .
H17A H 0.9464 0.1381 0.5613 0.100 Uiso 1 1 calc R . .
H17B H 0.9651 0.0230 0.5391 0.100 Uiso 1 1 calc R . .
C18 C 0.7727(3) 0.0756(7) 0.6089(6) 0.065(2) Uani 1 1 d . . .
H18A H 0.7328 0.0717 0.5506 0.097 Uiso 1 1 calc R . .
H18B H 0.7855 0.0068 0.6404 0.097 Uiso 1 1 calc R . .
H18C H 0.7976 0.1003 0.5804 0.097 Uiso 1 1 calc R . .
C19 C 0.6495(4) 0.3604(7) 0.5215(6) 0.070(2) Uani 1 1 d . . .
H19A H 0.6669 0.3962 0.4834 0.105 Uiso 1 1 calc R . .
H19B H 0.6553 0.4016 0.5837 0.105 Uiso 1 1 calc R . .
H19C H 0.6081 0.3513 0.4733 0.105 Uiso 1 1 calc R . .
C20 C 1.0030(3) 0.1126(8) 0.8483(7) 0.072(2) Uani 1 1 d . . .
H20A H 1.0243 0.0475 0.8739 0.108 Uiso 1 1 calc R . .
H20B H 0.9978 0.1441 0.9057 0.108 Uiso 1 1 calc R . .
H20C H 1.0246 0.1601 0.8273 0.108 Uiso 1 1 calc R . .
C21 C 0.3490(3) 0.6784(7) 0.1268(6) 0.061(2) Uani 1 1 d . . .
C22 C 0.3342(3) 0.6284(7) 0.2095(5) 0.0563(18) Uani 1 1 d . . .
C23 C 0.3572(3) 0.6978(7) 0.3143(6) 0.068(2) Uani 1 1 d . . .
H23A H 0.3562 0.6565 0.3720 0.082 Uiso 1 1 calc R . .
H23B H 0.3978 0.7168 0.3384 0.082 Uiso 1 1 calc R . .
C24 C 0.3216(4) 0.7976(7) 0.2972(7) 0.069(2) Uani 1 1 d . . .
H24A H 0.3260 0.8430 0.2455 0.083 Uiso 1 1 calc R . .
H24B H 0.3366 0.8354 0.3660 0.083 Uiso 1 1 calc R . .
C25 C 0.2557(3) 0.7723(7) 0.2533(7) 0.066(2) Uani 1 1 d . . .
H25A H 0.2337 0.8378 0.2390 0.079 Uiso 1 1 calc R . .
H25B H 0.2509 0.7338 0.3087 0.079 Uiso 1 1 calc R . .
C26 C 0.2297(3) 0.7049(6) 0.1455(5) 0.0520(16) Uani 1 1 d . . .
C27 C 0.1631(3) 0.6785(6) 0.1089(5) 0.0512(17) Uani 1 1 d . . .
C28 C 0.1353(3) 0.5871(6) 0.0223(6) 0.0548(17) Uani 1 1 d . . .
C29 C 0.1776(3) 0.4985(7) 0.0422(6) 0.0592(18) Uani 1 1 d . . .
H29A H 0.1612 0.4533 -0.0220 0.071 Uiso 1 1 calc R . .
H29B H 0.1806 0.4567 0.1030 0.071 Uiso 1 1 calc R . .
C30 C 0.2387(3) 0.5308(7) 0.0669(6) 0.0582(18) Uani 1 1 d . . .
H30A H 0.2367 0.5664 0.0036 0.070 Uiso 1 1 calc R . .
H30B H 0.2629 0.4683 0.0810 0.070 Uiso 1 1 calc R . .
C31 C 0.2668(3) 0.6034(6) 0.1647(5) 0.0514(17) Uani 1 1 d . . .
C32 C 0.1194(4) 0.7718(7) 0.0737(7) 0.070(2) Uani 1 1 d . . .
H32A H 0.0874 0.7522 0.0875 0.084 Uiso 1 1 calc R . .
H32B H 0.1395 0.8313 0.1210 0.084 Uiso 1 1 calc R . .
C33 C 0.0926(4) 0.8094(8) -0.0443(7) 0.082(3) Uani 1 1 d . . .
H33A H 0.0623 0.8611 -0.0574 0.099 Uiso 1 1 calc R . .
H33B H 0.1230 0.8448 -0.0541 0.099 Uiso 1 1 calc R . .
C34 C 0.0659(3) 0.7227(8) -0.1295(6) 0.067(2) Uani 1 1 d . . .
C35 C 0.1083(3) 0.6274(7) -0.0965(6) 0.0593(19) Uani 1 1 d . . .
H35A H 0.0873 0.5692 -0.1449 0.071 Uiso 1 1 calc R . .
H35B H 0.1404 0.6461 -0.1104 0.071 Uiso 1 1 calc R . .
C36 C 0.0603(4) 0.7615(9) -0.2374(7) 0.080(3) Uani 1 1 d . . .
H36 H 0.0932 0.7955 -0.2328 0.096 Uiso 1 1 calc R . .
C37 C 0.0150(5) 0.7531(10) -0.3363(8) 0.096(3) Uani 1 1 d . . .
H37A H -0.0193 0.7198 -0.3464 0.115 Uiso 1 1 calc R . .
H37B H 0.0172 0.7804 -0.3961 0.115 Uiso 1 1 calc R . .
C38 C 0.3706(3) 0.5261(7) 0.2422(6) 0.068(2) Uani 1 1 d . . .
H38A H 0.3574 0.4811 0.1794 0.102 Uiso 1 1 calc R . .
H38B H 0.3655 0.4905 0.2979 0.102 Uiso 1 1 calc R . .
H38C H 0.4114 0.5428 0.2699 0.102 Uiso 1 1 calc R . .
C39 C 0.2318(3) 0.7775(6) 0.0570(6) 0.0580(18) Uani 1 1 d . . .
H39A H 0.2146 0.8448 0.0566 0.087 Uiso 1 1 calc R . .
H39B H 0.2101 0.7451 -0.0137 0.087 Uiso 1 1 calc R . .
H39C H 0.2720 0.7874 0.0736 0.087 Uiso 1 1 calc R . .
C40 C 0.0048(4) 0.6890(9) -0.1485(8) 0.084(3) Uani 1 1 d . . .
H40A H -0.0235 0.7424 -0.1902 0.126 Uiso 1 1 calc R . .
H40B H 0.0058 0.6801 -0.0793 0.126 Uiso 1 1 calc R . .
H40C H -0.0061 0.6234 -0.1880 0.126 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C1 O1 H1 109.5 . . ?
C11 O3 H3 109.5 . . ?
C7 O4 H4 109.5 . . ?
C8 O5 H5 109.5 . . ?
C21 O6 H6 109.5 . . ?
C31 O8 H8 109.5 . . ?
C27 O9 H9 109.5 . . ?
C28 O10 H10 109.5 . . ?
H11C O11 H11D 108.6 . . ?
O2 C1 O1 121.1(7) . . ?
O2 C1 C2 125.2(7) . . ?
O1 C1 C2 113.5(8) . . ?
C1 C2 C19 102.2(6) . . ?
C1 C2 C3 107.6(6) . . ?
C19 C2 C3 110.1(6) . . ?
C1 C2 C11 115.9(6) . . ?
C19 C2 C11 112.5(6) . . ?
C3 C2 C11 108.3(6) . . ?
C4 C3 C2 116.3(7) . . ?
C4 C3 H3A 108.2 . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 C5 111.9(7) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 113.2(6) . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C18 105.8(6) . . ?
C5 C6 C11 109.5(6) . . ?
C18 C6 C11 110.1(6) . . ?
C5 C6 C7 110.0(5) . . ?
C18 C6 C7 111.2(6) . . ?
C11 C6 C7 110.1(6) . . ?
O4 C7 C12 102.5(5) . . ?
O4 C7 C8 103.7(6) . . ?
C12 C7 C8 110.1(6) . . ?
O4 C7 C6 107.5(5) . . ?
C12 C7 C6 114.8(6) . . ?
C8 C7 C6 116.5(5) . . ?
O5 C8 C9 107.6(6) . . ?
O5 C8 C15 103.9(6) . . ?
C9 C8 C15 111.3(6) . . ?
O5 C8 C7 109.1(5) . . ?
C9 C8 C7 112.1(6) . . ?
C15 C8 C7 112.5(6) . . ?
C10 C9 C8 115.1(6) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 113.4(6) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
O3 C11 C10 106.2(6) . . ?
O3 C11 C6 104.3(5) . . ?
C10 C11 C6 112.2(6) . . ?
O3 C11 C2 103.3(5) . . ?
C10 C11 C2 114.9(5) . . ?
C6 C11 C2 114.5(6) . . ?
C7 C12 C13 116.7(6) . . ?
C7 C12 H12A 108.1 . . ?
C13 C12 H12A 108.1 . . ?
C7 C12 H12B 108.1 . . ?
C13 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C14 C13 C12 112.7(7) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C16 107.5(7) . . ?
C13 C14 C20 110.7(7) . . ?
C16 C14 C20 104.8(7) . . ?
C13 C14 C15 111.8(6) . . ?
C16 C14 C15 109.0(6) . . ?
C20 C14 C15 112.7(7) . . ?
C14 C15 C8 115.5(6) . . ?
C14 C15 H15A 108.4 . . ?
C8 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C8 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C14 129.1(10) . . ?
C17 C16 H16 115.4 . . ?
C14 C16 H16 115.4 . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 O6 121.1(7) . . ?
O7 C21 C22 123.0(8) . . ?
O6 C21 C22 115.3(7) . . ?
C21 C22 C38 103.5(6) . . ?
C21 C22 C23 110.9(7) . . ?
C38 C22 C23 107.2(6) . . ?
C21 C22 C31 114.8(6) . . ?
C38 C22 C31 110.6(6) . . ?
C23 C22 C31 109.4(6) . . ?
C24 C23 C22 113.3(6) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 111.2(7) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.8(6) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C31 C26 C39 111.8(6) . . ?
C31 C26 C25 110.0(6) . . ?
C39 C26 C25 106.0(6) . . ?
C31 C26 C27 111.7(6) . . ?
C39 C26 C27 108.5(5) . . ?
C25 C26 C27 108.6(6) . . ?
O9 C27 C32 105.0(5) . . ?
O9 C27 C28 104.5(5) . . ?
C32 C27 C28 109.0(6) . . ?
O9 C27 C26 104.3(5) . . ?
C32 C27 C26 117.4(7) . . ?
C28 C27 C26 115.2(6) . . ?
O10 C28 C29 109.5(6) . . ?
O10 C28 C35 108.0(6) . . ?
C29 C28 C35 111.1(6) . . ?
O10 C28 C27 102.4(5) . . ?
C29 C28 C27 112.7(6) . . ?
C35 C28 C27 112.6(6) . . ?
C28 C29 C30 115.7(7) . . ?
C28 C29 H29A 108.4 . . ?
C30 C29 H29A 108.4 . . ?
C28 C29 H29B 108.4 . . ?
C30 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 111.6(6) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
O8 C31 C30 106.5(6) . . ?
O8 C31 C26 108.1(5) . . ?
C30 C31 C26 111.1(5) . . ?
O8 C31 C22 102.0(5) . . ?
C30 C31 C22 116.0(6) . . ?
C26 C31 C22 112.2(6) . . ?
C33 C32 C27 117.7(6) . . ?
C33 C32 H32A 107.9 . . ?
C27 C32 H32A 107.9 . . ?
C33 C32 H32B 107.9 . . ?
C27 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C34 C33 C32 114.7(8) . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C36 109.3(8) . . ?
C33 C34 C40 112.3(7) . . ?
C36 C34 C40 108.7(7) . . ?
C33 C34 C35 110.0(7) . . ?
C36 C34 C35 105.1(6) . . ?
C40 C34 C35 111.2(8) . . ?
C28 C35 C34 117.9(6) . . ?
C28 C35 H35A 107.8 . . ?
C34 C35 H35A 107.8 . . ?
C28 C35 H35B 107.8 . . ?
C34 C35 H35B 107.8 . . ?
H35A C35 H35B 107.2 . . ?
C37 C36 C34 128.4(9) . . ?
C37 C36 H36 115.8 . . ?
C34 C36 H36 115.8 . . ?
C36 C37 H37A 120.0 . . ?
C36 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?
C22 C38 H38A 109.5 . . ?
C22 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C22 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C26 C39 H39A 109.5 . . ?
C26 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C26 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
O1 C1 1.332(10) . ?
O1 H1 0.8200 . ?
O2 C1 1.226(10) . ?
O3 C11 1.475(8) . ?
O3 H3 0.8200 . ?
O4 C7 1.467(7) . ?
O4 H4 0.8200 . ?
O5 C8 1.443(8) . ?
O5 H5 0.8200 . ?
O6 C21 1.313(10) . ?
O6 H6 0.8200 . ?
O7 C21 1.212(10) . ?
O8 C31 1.480(8) . ?
O8 H8 0.8200 . ?
O9 C27 1.490(7) . ?
O9 H9 0.8200 . ?
O10 C28 1.455(8) . ?
O10 H10 0.8200 . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8499 . ?
C1 C2 1.533(10) . ?
C2 C19 1.538(11) . ?
C2 C3 1.560(10) . ?
C2 C11 1.570(9) . ?
C3 C4 1.493(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.532(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.540(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C18 1.551(10) . ?
C6 C11 1.562(10) . ?
C6 C7 1.599(10) . ?
C7 C12 1.533(11) . ?
C7 C8 1.569(9) . ?
C8 C9 1.537(10) . ?
C8 C15 1.558(10) . ?
C9 C10 1.517(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.518(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.559(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.522(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.526(10) . ?
C14 C20 1.531(10) . ?
C14 C15 1.545(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.287(12) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9300 . ?
C17 H17B 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.519(9) . ?
C22 C38 1.534(11) . ?
C22 C23 1.557(10) . ?
C22 C31 1.579(10) . ?
C23 C24 1.513(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.546(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.570(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.547(10) . ?
C26 C39 1.561(9) . ?
C26 C27 1.583(9) . ?
C27 C32 1.543(10) . ?
C27 C28 1.574(10) . ?
C28 C29 1.496(10) . ?
C28 C35 1.542(9) . ?
C29 C30 1.506(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.509(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 C33 1.522(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.517(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C36 1.523(11) . ?
C34 C40 1.535(11) . ?
C34 C35 1.544(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.315(12) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9300 . ?
C37 H37B 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C19 -112.1(9) . . . . ?
O1 C1 C2 C19 62.0(8) . . . . ?
O2 C1 C2 C3 3.9(11) . . . . ?
O1 C1 C2 C3 178.0(7) . . . . ?
O2 C1 C2 C11 125.2(8) . . . . ?
O1 C1 C2 C11 -60.7(9) . . . . ?
C1 C2 C3 C4 76.2(8) . . . . ?
C19 C2 C3 C4 -173.1(7) . . . . ?
C11 C2 C3 C4 -49.7(9) . . . . ?
C2 C3 C4 C5 52.2(9) . . . . ?
C3 C4 C5 C6 -53.6(9) . . . . ?
C4 C5 C6 C18 -64.7(8) . . . . ?
C4 C5 C6 C11 54.0(8) . . . . ?
C4 C5 C6 C7 175.1(6) . . . . ?
C5 C6 C7 O4 -50.1(8) . . . . ?
C18 C6 C7 O4 -167.0(6) . . . . ?
C11 C6 C7 O4 70.6(6) . . . . ?
C5 C6 C7 C12 63.2(7) . . . . ?
C18 C6 C7 C12 -53.7(8) . . . . ?
C11 C6 C7 C12 -176.0(5) . . . . ?
C5 C6 C7 C8 -166.0(6) . . . . ?
C18 C6 C7 C8 77.1(8) . . . . ?
C11 C6 C7 C8 -45.2(8) . . . . ?
O4 C7 C8 O5 42.5(7) . . . . ?
C12 C7 C8 O5 -66.7(8) . . . . ?
C6 C7 C8 O5 160.4(6) . . . . ?
O4 C7 C8 C9 -76.5(7) . . . . ?
C12 C7 C8 C9 174.3(6) . . . . ?
C6 C7 C8 C9 41.3(9) . . . . ?
O4 C7 C8 C15 157.2(6) . . . . ?
C12 C7 C8 C15 48.0(8) . . . . ?
C6 C7 C8 C15 -84.9(8) . . . . ?
O5 C8 C9 C10 -164.3(6) . . . . ?
C15 C8 C9 C10 82.6(8) . . . . ?
C7 C8 C9 C10 -44.4(9) . . . . ?
C8 C9 C10 C11 53.6(9) . . . . ?
C9 C10 C11 O3 56.1(8) . . . . ?
C9 C10 C11 C6 -57.2(8) . . . . ?
C9 C10 C11 C2 169.7(6) . . . . ?
C5 C6 C11 O3 58.3(6) . . . . ?
C18 C6 C11 O3 174.2(5) . . . . ?
C7 C6 C11 O3 -62.8(6) . . . . ?
C5 C6 C11 C10 172.8(6) . . . . ?
C18 C6 C11 C10 -71.3(7) . . . . ?
C7 C6 C11 C10 51.7(7) . . . . ?
C5 C6 C11 C2 -53.9(7) . . . . ?
C18 C6 C11 C2 62.0(7) . . . . ?
C7 C6 C11 C2 -175.0(5) . . . . ?
C1 C2 C11 O3 176.7(6) . . . . ?
C19 C2 C11 O3 59.6(7) . . . . ?
C3 C2 C11 O3 -62.4(7) . . . . ?
C1 C2 C11 C10 61.5(9) . . . . ?
C19 C2 C11 C10 -55.6(8) . . . . ?
C3 C2 C11 C10 -177.6(6) . . . . ?
C1 C2 C11 C6 -70.5(8) . . . . ?
C19 C2 C11 C6 172.4(6) . . . . ?
C3 C2 C11 C6 50.4(7) . . . . ?
O4 C7 C12 C13 -159.6(6) . . . . ?
C8 C7 C12 C13 -49.6(9) . . . . ?
C6 C7 C12 C13 84.2(8) . . . . ?
C7 C12 C13 C14 50.6(9) . . . . ?
C12 C13 C14 C16 -167.3(7) . . . . ?
C12 C13 C14 C20 78.8(8) . . . . ?
C12 C13 C14 C15 -47.7(9) . . . . ?
C13 C14 C15 C8 49.7(9) . . . . ?
C16 C14 C15 C8 168.4(7) . . . . ?
C20 C14 C15 C8 -75.7(8) . . . . ?
O5 C8 C15 C14 67.5(8) . . . . ?
C9 C8 C15 C14 -177.0(6) . . . . ?
C7 C8 C15 C14 -50.3(9) . . . . ?
C13 C14 C16 C17 139.8(9) . . . . ?
C20 C14 C16 C17 -102.4(10) . . . . ?
C15 C14 C16 C17 18.4(12) . . . . ?
O7 C21 C22 C38 -107.3(9) . . . . ?
O6 C21 C22 C38 63.9(8) . . . . ?
O7 C21 C22 C23 7.4(11) . . . . ?
O6 C21 C22 C23 178.6(6) . . . . ?
O7 C21 C22 C31 132.0(8) . . . . ?
O6 C21 C22 C31 -56.8(9) . . . . ?
C21 C22 C23 C24 72.9(8) . . . . ?
C38 C22 C23 C24 -174.7(7) . . . . ?
C31 C22 C23 C24 -54.7(9) . . . . ?
C22 C23 C24 C25 55.9(9) . . . . ?
C23 C24 C25 C26 -55.5(9) . . . . ?
C24 C25 C26 C31 55.1(9) . . . . ?
C24 C25 C26 C39 -65.8(8) . . . . ?
C24 C25 C26 C27 177.7(7) . . . . ?
C31 C26 C27 O9 71.4(6) . . . . ?
C39 C26 C27 O9 -165.0(6) . . . . ?
C25 C26 C27 O9 -50.2(8) . . . . ?
C31 C26 C27 C32 -173.0(5) . . . . ?
C39 C26 C27 C32 -49.3(8) . . . . ?
C25 C26 C27 C32 65.5(8) . . . . ?
C31 C26 C27 C28 -42.5(7) . . . . ?
C39 C26 C27 C28 81.1(8) . . . . ?
C25 C26 C27 C28 -164.1(6) . . . . ?
O9 C27 C28 O10 42.3(6) . . . . ?
C32 C27 C28 O10 -69.5(7) . . . . ?
C26 C27 C28 O10 156.1(6) . . . . ?
O9 C27 C28 C29 -75.3(7) . . . . ?
C32 C27 C28 C29 172.9(6) . . . . ?
C26 C27 C28 C29 38.5(8) . . . . ?
O9 C27 C28 C35 158.1(5) . . . . ?
C32 C27 C28 C35 46.3(7) . . . . ?
C26 C27 C28 C35 -88.1(7) . . . . ?
O10 C28 C29 C30 -158.8(6) . . . . ?
C35 C28 C29 C30 81.9(8) . . . . ?
C27 C28 C29 C30 -45.5(9) . . . . ?
C28 C29 C30 C31 57.0(9) . . . . ?
C29 C30 C31 O8 58.1(8) . . . . ?
C29 C30 C31 C26 -59.4(8) . . . . ?
C29 C30 C31 C22 170.9(6) . . . . ?
C39 C26 C31 O8 174.1(5) . . . . ?
C25 C26 C31 O8 56.6(7) . . . . ?
C27 C26 C31 O8 -64.1(6) . . . . ?
C39 C26 C31 C30 -69.4(8) . . . . ?
C25 C26 C31 C30 173.2(6) . . . . ?
C27 C26 C31 C30 52.4(7) . . . . ?
C39 C26 C31 C22 62.3(7) . . . . ?
C25 C26 C31 C22 -55.1(7) . . . . ?
C27 C26 C31 C22 -175.8(5) . . . . ?
C21 C22 C31 O8 173.6(7) . . . . ?
C38 C22 C31 O8 56.9(7) . . . . ?
C23 C22 C31 O8 -61.0(7) . . . . ?
C21 C22 C31 C30 58.3(9) . . . . ?
C38 C22 C31 C30 -58.5(8) . . . . ?
C23 C22 C31 C30 -176.3(6) . . . . ?
C21 C22 C31 C26 -71.0(8) . . . . ?
C38 C22 C31 C26 172.3(5) . . . . ?
C23 C22 C31 C26 54.4(7) . . . . ?
O9 C27 C32 C33 -160.1(7) . . . . ?
C28 C27 C32 C33 -48.6(10) . . . . ?
C26 C27 C32 C33 84.6(9) . . . . ?
C27 C32 C33 C34 50.4(11) . . . . ?
C32 C33 C34 C36 -160.6(7) . . . . ?
C32 C33 C34 C40 78.7(10) . . . . ?
C32 C33 C34 C35 -45.7(9) . . . . ?
O10 C28 C35 C34 62.8(9) . . . . ?
C29 C28 C35 C34 -177.1(7) . . . . ?
C27 C28 C35 C34 -49.6(9) . . . . ?
C33 C34 C35 C28 47.6(9) . . . . ?
C36 C34 C35 C28 165.1(7) . . . . ?
C40 C34 C35 C28 -77.4(9) . . . . ?
C33 C34 C36 C37 -133.9(12) . . . . ?
C40 C34 C36 C37 -11.1(15) . . . . ?
C35 C34 C36 C37 108.0(12) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.070 0.500 167 41 ' '
2 0.000 0.430 0.500 167 41 ' '
