#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102821.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_8102821
loop_
_publ_author_name
'Pablo Wessig'
'Annika Matthes'
'Uwe Schilde'
_publ_section_title
;
 Crystal structure of
 3,4-diacetyl-15,21-dioxatetracyclo[23.4.0.02,7.06,11]nonacosa-1(29),2,4,6,8,10,25,27-octaene-14,22-dione
 --- water (1:2), C31H32O6 · 2H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              744
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C31 H32 O6, 2(H2O)'
_chemical_formula_sum            'C31 H36 O8'
_chemical_formula_weight         536.60
_chemical_melting_point          392.5(5)
_chemical_name_systematic
; 
 3,4-Diacetyl-15,21-dioxatetracyclo[23.4.0.02,7.06,11]nonacosa-
 1(29),2,4,6,8,10,25,27-octaene-14,22-dione solvate hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 105.120(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9563(12)
_cell_length_b                   15.0540(18)
_cell_length_c                   15.4461(15)
_cell_measurement_reflns_used    14717
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      1.36
_cell_volume                     2908.4(5)
_computing_cell_refinement       'X-AREA (Stoe, 2004)'
_computing_data_collection       'X-AREA (Stoe, 2004)'
_computing_data_reduction        'X-RED (Stoe, 2004)'
_computing_molecular_graphics
;
 ORTEP-3 for Windows (Farrugia, 2005) based on ORTEP-III
 (Burnett & Johnson, 2000)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details
;
 180 frames, detector distance = 140 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scan, 1.0 °'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21850
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0054(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5888
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0574
_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)+(0.1033P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                3506
_reflns_number_total             5888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3146.cff
_cod_data_source_block           wes2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '392-393' was changed to '392.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               8102821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -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
C1 C 1.03129(18) 0.54202(13) 0.67356(13) 0.0480(5) Uani 1 1 d . . .
C2 C 0.90085(17) 0.46010(13) 0.55276(12) 0.0412(5) Uani 1 1 d . . .
H2 H 0.8739(18) 0.5128(15) 0.5289(14) 0.049 Uiso 1 1 d . . .
C3 C 0.86134(17) 0.38261(12) 0.51038(12) 0.0410(5) Uani 1 1 d . . .
C4 C 0.90978(17) 0.29977(12) 0.54402(12) 0.0412(5) Uani 1 1 d . . .
C5 C 0.99728(17) 0.29875(12) 0.61689(12) 0.0417(5) Uani 1 1 d . . .
C6 C 1.13265(18) 0.37949(16) 0.73339(13) 0.0495(5) Uani 1 1 d . . .
H6 H 1.166(2) 0.3251(16) 0.7505(16) 0.059 Uiso 1 1 d . . .
C7 C 1.1710(2) 0.45728(16) 0.77418(15) 0.0577(6) Uani 1 1 d . . .
H7 H 1.232(2) 0.4565(15) 0.8296(18) 0.069 Uiso 1 1 d . . .
C8 C 1.1201(2) 0.53773(16) 0.74464(14) 0.0557(6) Uani 1 1 d . . .
H8 H 1.152(2) 0.5954(16) 0.7756(16) 0.067 Uiso 1 1 d . . .
C9 C 0.99050(17) 0.46175(12) 0.62826(12) 0.0418(5) Uani 1 1 d . . .
C10 C 1.04047(16) 0.37957(13) 0.65932(12) 0.0426(5) Uani 1 1 d . . .
C11 C 0.77184(19) 0.38383(13) 0.42760(13) 0.0481(5) Uani 1 1 d . . .
C12 C 0.7001(3) 0.46317(18) 0.40629(19) 0.0683(7) Uani 1 1 d . . .
H12A H 0.648(2) 0.4561(18) 0.358(2) 0.082 Uiso 1 1 d . . .
H12B H 0.744(2) 0.5194(19) 0.3951(19) 0.082 Uiso 1 1 d . . .
H12C H 0.671(2) 0.4806(18) 0.456(2) 0.082 Uiso 1 1 d . . .
C13 C 0.86218(18) 0.21235(13) 0.50483(13) 0.0452(5) Uani 1 1 d . . .
C14 C 0.9164(3) 0.16198(18) 0.4460(2) 0.0666(7) Uani 1 1 d . . .
H14A H 0.990(3) 0.1845(18) 0.4505(18) 0.080 Uiso 1 1 d . . .
H14B H 0.882(2) 0.1818(17) 0.378(2) 0.080 Uiso 1 1 d . . .
H14C H 0.902(2) 0.109(2) 0.4435(18) 0.080 Uiso 1 1 d . . .
C15 C 1.04790(16) 0.21230(13) 0.65368(12) 0.0427(5) Uani 1 1 d . . .
C16 C 1.00666(17) 0.16133(14) 0.71289(13) 0.0463(5) Uani 1 1 d . . .
C17 C 1.0559(2) 0.08097(16) 0.74172(15) 0.0623(7) Uani 1 1 d . . .
H17 H 1.022(2) 0.0478(16) 0.7836(18) 0.075 Uiso 1 1 d . . .
C18 C 1.1433(2) 0.05138(17) 0.71537(17) 0.0664(7) Uani 1 1 d . . .
H18 H 1.184(2) -0.0048(19) 0.7351(18) 0.080 Uiso 1 1 d . . .
C19 C 1.1853(2) 0.10312(16) 0.65953(17) 0.0635(7) Uani 1 1 d . . .
H19 H 1.248(2) 0.0839(17) 0.6401(17) 0.076 Uiso 1 1 d . . .
C20 C 1.1376(2) 0.18322(15) 0.62869(15) 0.0544(6) Uani 1 1 d . . .
H20 H 1.169(2) 0.2202(16) 0.5913(17) 0.065 Uiso 1 1 d . . .
C21 C 0.91702(18) 0.19281(15) 0.75082(13) 0.0525(5) Uani 1 1 d . . .
H21A H 0.8820 0.1418 0.7690 0.063 Uiso 1 1 calc R . .
H21B H 0.8646 0.2242 0.7046 0.063 Uiso 1 1 calc R . .
C22 C 0.9567(2) 0.25339(19) 0.83033(17) 0.0685(7) Uani 1 1 d . . .
H22A H 1.0209 0.2279 0.8693 0.082 Uiso 1 1 calc R . .
H22B H 0.9761 0.3101 0.8092 0.082 Uiso 1 1 calc R . .
C23 C 0.8776(2) 0.2691(2) 0.88367(15) 0.0658(7) Uani 1 1 d . . .
C24 C 0.8557(9) 0.3571(8) 1.0094(6) 0.099(4) Uani 0.50 1 d PD . .
H24A H 0.8158 0.3073 1.0237 0.119 Uiso 0.50 1 calc PR A .
H24B H 0.9182 0.3691 1.0584 0.119 Uiso 0.50 1 calc PR . .
C25 C 0.7894(8) 0.4362(8) 0.9799(6) 0.094(3) Uani 0.50 1 d PD . .
H25A H 0.7554 0.4521 1.0267 0.113 Uiso 0.50 1 calc PR . .
H25B H 0.7331 0.4203 0.9272 0.113 Uiso 0.50 1 calc PR . .
C26 C 0.8459(9) 0.5174(8) 0.9576(11) 0.112(5) Uani 0.50 1 d PD . .
H26A H 0.8747 0.5043 0.9070 0.135 Uiso 0.50 1 calc PR A .
H26B H 0.9053 0.5321 1.0084 0.135 Uiso 0.50 1 calc PR . .
C27 C 0.7700(10) 0.5980(8) 0.9345(8) 0.114(4) Uani 0.50 1 d PD . .
H27A H 0.7055 0.5813 0.8896 0.137 Uiso 0.50 1 calc PR . .
H27B H 0.7498 0.6175 0.9877 0.137 Uiso 0.50 1 calc PR . .
C28 C 0.8253(14) 0.6726(12) 0.8993(13) 0.132(7) Uani 0.50 1 d PD . .
H28A H 0.9016 0.6725 0.9274 0.159 Uiso 0.50 1 calc PR A .
H28B H 0.7959 0.7299 0.9091 0.159 Uiso 0.50 1 calc PR . .
C29 C 0.8891(3) 0.6636(2) 0.7711(2) 0.0897(10) Uani 1 1 d . . .
C30 C 0.8747(2) 0.63824(17) 0.67671(18) 0.0706(7) Uani 1 1 d . . .
H30A H 0.8297 0.6824 0.6393 0.085 Uiso 1 1 calc R . .
H20B H 0.8366 0.5821 0.6665 0.085 Uiso 1 1 calc R . .
C31 C 0.9754(2) 0.62889(13) 0.64648(15) 0.0553(6) Uani 1 1 d . . .
H31A H 0.9580 0.6342 0.5817 0.066 Uiso 1 1 calc R A .
H31B H 1.0237 0.6770 0.6718 0.066 Uiso 1 1 calc R . .
O1 O 0.75828(14) 0.32031(9) 0.37750(10) 0.0632(5) Uani 1 1 d . . .
O2 O 0.78465(13) 0.18335(9) 0.52462(10) 0.0540(4) Uani 1 1 d . . .
O3 O 0.8825(6) 0.3473(8) 0.9166(4) 0.0645(16) Uani 0.50 1 d PD A .
O4 O 0.8011(3) 0.65050(16) 0.79613(18) 0.1186(9) Uani 1 1 d . A .
O5 O 0.80500(18) 0.22201(17) 0.88716(13) 0.0954(7) Uani 1 1 d . . .
O6 O 0.9696(3) 0.6953(3) 0.81870(19) 0.1578(14) Uani 1 1 d . . .
C24' C 0.8134(8) 0.3688(8) 0.9754(5) 0.079(3) Uani 0.50 1 d PD A 1
H24C H 0.7502 0.3666 0.9253 0.094 Uiso 0.50 1 calc PR A 1
H24D H 0.8020 0.3316 1.0233 0.094 Uiso 0.50 1 calc PR A 1
C25' C 0.8381(8) 0.4626(7) 1.0071(4) 0.086(3) Uani 0.50 1 d PD A 1
H25C H 0.9146 0.4697 1.0315 0.103 Uiso 0.50 1 calc PR A 1
H25D H 0.8032 0.4760 1.0541 0.103 Uiso 0.50 1 calc PR A 1
C26' C 0.7982(9) 0.5258(7) 0.9282(7) 0.084(3) Uani 0.50 1 d PD A 1
H26C H 0.7212 0.5195 0.9065 0.100 Uiso 0.50 1 calc PR A 1
H26D H 0.8291 0.5080 0.8801 0.100 Uiso 0.50 1 calc PR A 1
C27' C 0.8246(10) 0.6243(7) 0.9498(6) 0.105(4) Uani 0.50 1 d PD A 1
H27C H 0.7994 0.6410 1.0014 0.126 Uiso 0.50 1 calc PR A 1
H27D H 0.9016 0.6318 0.9657 0.126 Uiso 0.50 1 calc PR A 1
C28' C 0.7752(11) 0.6857(10) 0.8727(10) 0.096(4) Uani 0.50 1 d PD A 1
H28C H 0.6982 0.6882 0.8634 0.115 Uiso 0.50 1 calc PR A 1
H28D H 0.8038 0.7452 0.8851 0.115 Uiso 0.50 1 calc PR A 1
O3' O 0.9170(7) 0.3374(9) 0.9454(5) 0.083(3) Uani 0.50 1 d PD A 1
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
C8 C1 C9 118.66(19) . . ?
C8 C1 C31 120.53(19) . . ?
C9 C1 C31 120.76(18) . . ?
C3 C2 C9 122.19(18) . . ?
C3 C2 H2 119.7(13) . . ?
C9 C2 H2 117.8(14) . . ?
C2 C3 C4 119.65(18) . . ?
C2 C3 C11 120.75(17) . . ?
C4 C3 C11 119.55(16) . . ?
C5 C4 C3 119.81(17) . . ?
C5 C4 C13 118.81(17) . . ?
C3 C4 C13 121.25(17) . . ?
C4 C5 C10 120.56(17) . . ?
C4 C5 C15 120.38(17) . . ?
C10 C5 C15 119.06(17) . . ?
C7 C6 C10 120.0(2) . . ?
C7 C6 H6 122.7(15) . . ?
C10 C6 H6 117.3(15) . . ?
C6 C7 C8 120.7(2) . . ?
C6 C7 H7 119.8(14) . . ?
C8 C7 H7 119.2(14) . . ?
C1 C8 C7 121.9(2) . . ?
C1 C8 H8 119.2(13) . . ?
C7 C8 H8 118.8(13) . . ?
C2 C9 C10 117.83(17) . . ?
C2 C9 C1 122.57(18) . . ?
C10 C9 C1 119.61(17) . . ?
C9 C10 C6 119.05(18) . . ?
C9 C10 C5 119.90(17) . . ?
C6 C10 C5 121.05(18) . . ?
O1 C11 C3 119.32(19) . . ?
O1 C11 C12 120.68(19) . . ?
C3 C11 C12 119.99(19) . . ?
C11 C12 H12A 112.9(18) . . ?
C11 C12 H12B 110.2(16) . . ?
H12A C12 H12B 107(2) . . ?
C11 C12 H12C 112.9(16) . . ?
H12A C12 H12C 109(3) . . ?
H12B C12 H12C 104(2) . . ?
O2 C13 C14 121.7(2) . . ?
O2 C13 C4 119.59(18) . . ?
C14 C13 C4 118.6(2) . . ?
C13 C14 H14A 112.3(16) . . ?
C13 C14 H14B 108.6(15) . . ?
H14A C14 H14B 97(2) . . ?
C13 C14 H14C 113(2) . . ?
H14A C14 H14C 122(3) . . ?
H14B C14 H14C 101(2) . . ?
C20 C15 C16 119.88(19) . . ?
C20 C15 C5 118.91(18) . . ?
C16 C15 C5 121.22(19) . . ?
C17 C16 C15 117.7(2) . . ?
C17 C16 C21 119.11(19) . . ?
C15 C16 C21 123.02(18) . . ?
C18 C17 C16 122.3(2) . . ?
C18 C17 H17 124.3(16) . . ?
C16 C17 H17 113.4(16) . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 114.1(17) . . ?
C17 C18 H18 126.2(17) . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 121.3(15) . . ?
C20 C19 H19 118.9(16) . . ?
C19 C20 C15 120.7(2) . . ?
C19 C20 H20 119.4(15) . . ?
C15 C20 H20 119.8(15) . . ?
C16 C21 C22 111.89(19) . . ?
C16 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C16 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 114.1(2) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
O5 C23 O3 119.2(4) . . ?
O5 C23 O3' 123.8(5) . . ?
O3 C23 O3' 23.6(5) . . ?
O5 C23 C22 126.5(3) . . ?
O3 C23 C22 113.4(4) . . ?
O3' C23 C22 108.1(4) . . ?
C25 C24 O3 92.5(8) . . ?
C25 C24 H24A 113.2 . . ?
O3 C24 H24A 113.2 . . ?
C25 C24 H24B 113.2 . . ?
O3 C24 H24B 113.2 . . ?
H24A C24 H24B 110.5 . . ?
C24 C25 C26 116.5(10) . . ?
C24 C25 H25A 108.2 . . ?
C26 C25 H25A 108.2 . . ?
C24 C25 H25B 108.2 . . ?
C26 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 C27 111.8(9) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 109.5(12) . . ?
C28 C27 H27A 109.8 . . ?
C26 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 O4 102.6(11) . . ?
C27 C28 H28A 111.2 . . ?
O4 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
O4 C28 H28B 111.2 . . ?
H28A C28 H28B 109.2 . . ?
O6 C29 O4 124.1(3) . . ?
O6 C29 C30 124.8(3) . . ?
O4 C29 C30 111.0(3) . . ?
C29 C30 C31 115.9(3) . . ?
C29 C30 H30A 108.3 . . ?
C31 C30 H30A 108.3 . . ?
C29 C30 H20B 108.3 . . ?
C31 C30 H20B 108.3 . . ?
H30A C30 H20B 107.4 . . ?
C1 C31 C30 112.9(2) . . ?
C1 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
C1 C31 H31B 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
O3' O3 C23 91(2) . . ?
O3' O3 C24 67.8(17) . . ?
C23 O3 C24 116.9(9) . . ?
C29 O4 C28' 127.2(7) . . ?
C29 O4 C28 107.9(7) . . ?
C28' O4 C28 26.3(9) . . ?
C25' C24' O3' 104.4(8) . . ?
C25' C24' H24C 110.9 . . ?
O3' C24' H24C 110.9 . . ?
C25' C24' H24D 110.9 . . ?
O3' C24' H24D 110.9 . . ?
H24C C24' H24D 108.9 . . ?
C24' C25' C26' 109.1(7) . . ?
C24' C25' H25C 109.9 . . ?
C26' C25' H25C 109.9 . . ?
C24' C25' H25D 109.9 . . ?
C26' C25' H25D 109.9 . . ?
H25C C25' H25D 108.3 . . ?
C25' C26' C27' 114.7(8) . . ?
C25' C26' H26C 108.6 . . ?
C27' C26' H26C 108.6 . . ?
C25' C26' H26D 108.6 . . ?
C27' C26' H26D 108.6 . . ?
H26C C26' H26D 107.6 . . ?
C28' C27' C26' 113.3(10) . . ?
C28' C27' H27C 108.9 . . ?
C26' C27' H27C 108.9 . . ?
C28' C27' H27D 108.9 . . ?
C26' C27' H27D 108.9 . . ?
H27C C27' H27D 107.7 . . ?
O4 C28' C27' 106.6(10) . . ?
O4 C28' H28C 110.4 . . ?
C27' C28' H28C 110.4 . . ?
O4 C28' H28D 110.4 . . ?
C27' C28' H28D 110.4 . . ?
H28C C28' H28D 108.6 . . ?
O3 O3' C23 65(2) . . ?
O3 O3' C24' 66.2(17) . . ?
C23 O3' C24' 103.2(7) . . ?
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 C8 1.369(3) . ?
C1 C9 1.427(3) . ?
C1 C31 1.500(3) . ?
C2 C3 1.370(3) . ?
C2 C9 1.415(3) . ?
C2 H2 0.91(2) . ?
C3 C4 1.431(3) . ?
C3 C11 1.485(3) . ?
C4 C5 1.374(3) . ?
C4 C13 1.511(3) . ?
C5 C10 1.425(3) . ?
C5 C15 1.501(3) . ?
C6 C7 1.361(3) . ?
C6 C10 1.422(3) . ?
C6 H6 0.93(2) . ?
C7 C8 1.398(3) . ?
C7 H7 1.00(3) . ?
C8 H8 1.02(2) . ?
C9 C10 1.420(3) . ?
C11 O1 1.214(2) . ?
C11 C12 1.496(3) . ?
C12 H12A 0.87(3) . ?
C12 H12B 1.06(3) . ?
C12 H12C 0.97(3) . ?
C13 O2 1.205(3) . ?
C13 C14 1.492(3) . ?
C14 H14A 1.00(3) . ?
C14 H14B 1.07(3) . ?
C14 H14C 0.82(3) . ?
C15 C20 1.387(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.386(3) . ?
C16 C21 1.507(3) . ?
C17 C18 1.374(4) . ?
C17 H17 1.01(3) . ?
C18 C19 1.375(4) . ?
C18 H18 1.00(3) . ?
C19 C20 1.382(3) . ?
C19 H19 0.98(3) . ?
C20 H20 0.96(3) . ?
C21 C22 1.508(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.492(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O5 1.191(3) . ?
C23 O3 1.276(11) . ?
C23 O3' 1.404(11) . ?
C24 C25 1.469(11) . ?
C24 O3 1.567(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.510(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.545(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.507(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O4 1.578(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O6 1.207(4) . ?
C29 O4 1.310(4) . ?
C29 C30 1.472(4) . ?
C30 C31 1.503(4) . ?
C30 H30A 0.9700 . ?
C30 H20B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
O3 O3' 0.563(10) . ?
O4 C28' 1.414(17) . ?
C24' C25' 1.501(11) . ?
C24' O3' 1.602(10) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' C26' 1.526(11) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26' C27' 1.539(11) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C27' C28' 1.511(13) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
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
C9 C2 C3 C4 1.6(3) . . . . ?
C9 C2 C3 C11 -175.8(2) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C11 C3 C4 C5 175.50(19) . . . . ?
C2 C3 C4 C13 174.00(19) . . . . ?
C11 C3 C4 C13 -8.7(3) . . . . ?
C3 C4 C5 C10 -0.1(3) . . . . ?
C13 C4 C5 C10 -176.04(18) . . . . ?
C3 C4 C5 C15 179.12(18) . . . . ?
C13 C4 C5 C15 3.2(3) . . . . ?
C10 C6 C7 C8 0.6(4) . . . . ?
C9 C1 C8 C7 -0.4(4) . . . . ?
C31 C1 C8 C7 177.0(2) . . . . ?
C6 C7 C8 C1 -0.8(4) . . . . ?
C3 C2 C9 C10 0.6(3) . . . . ?
C3 C2 C9 C1 -179.12(19) . . . . ?
C8 C1 C9 C2 -178.3(2) . . . . ?
C31 C1 C9 C2 4.3(3) . . . . ?
C8 C1 C9 C10 1.9(3) . . . . ?
C31 C1 C9 C10 -175.51(19) . . . . ?
C2 C9 C10 C6 178.13(19) . . . . ?
C1 C9 C10 C6 -2.1(3) . . . . ?
C2 C9 C10 C5 -2.6(3) . . . . ?
C1 C9 C10 C5 177.20(18) . . . . ?
C7 C6 C10 C9 0.8(3) . . . . ?
C7 C6 C10 C5 -178.5(2) . . . . ?
C4 C5 C10 C9 2.3(3) . . . . ?
C15 C5 C10 C9 -176.90(18) . . . . ?
C4 C5 C10 C6 -178.4(2) . . . . ?
C15 C5 C10 C6 2.4(3) . . . . ?
C2 C3 C11 O1 158.9(2) . . . . ?
C4 C3 C11 O1 -18.4(3) . . . . ?
C2 C3 C11 C12 -20.6(3) . . . . ?
C4 C3 C11 C12 162.1(2) . . . . ?
C5 C4 C13 O2 98.6(2) . . . . ?
C3 C4 C13 O2 -77.2(2) . . . . ?
C5 C4 C13 C14 -78.3(3) . . . . ?
C3 C4 C13 C14 105.8(2) . . . . ?
C4 C5 C15 C20 97.9(2) . . . . ?
C10 C5 C15 C20 -82.9(2) . . . . ?
C4 C5 C15 C16 -82.6(2) . . . . ?
C10 C5 C15 C16 96.6(2) . . . . ?
C20 C15 C16 C17 -2.4(3) . . . . ?
C5 C15 C16 C17 178.06(19) . . . . ?
C20 C15 C16 C21 173.33(19) . . . . ?
C5 C15 C16 C21 -6.2(3) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C21 C16 C17 C18 -174.9(2) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C17 C18 C19 C20 -1.6(4) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C16 C15 C20 C19 1.8(3) . . . . ?
C5 C15 C20 C19 -178.6(2) . . . . ?
C17 C16 C21 C22 93.8(3) . . . . ?
C15 C16 C21 C22 -81.9(3) . . . . ?
C16 C21 C22 C23 -166.1(2) . . . . ?
C21 C22 C23 O5 23.7(4) . . . . ?
C21 C22 C23 O3 -145.5(4) . . . . ?
C21 C22 C23 O3' -170.1(5) . . . . ?
O3 C24 C25 C26 -64.3(13) . . . . ?
C24 C25 C26 C27 -175.7(9) . . . . ?
C25 C26 C27 C28 -171.4(12) . . . . ?
C26 C27 C28 O4 86.3(13) . . . . ?
O6 C29 C30 C31 16.9(5) . . . . ?
O4 C29 C30 C31 -165.6(2) . . . . ?
C8 C1 C31 C30 -102.6(3) . . . . ?
C9 C1 C31 C30 74.7(2) . . . . ?
C29 C30 C31 C1 79.7(3) . . . . ?
O5 C23 O3 O3' 108.3(18) . . . . ?
C22 C23 O3 O3' -81.7(19) . . . . ?
O5 C23 O3 C24 42.8(8) . . . . ?
O3' C23 O3 C24 -65.5(18) . . . . ?
C22 C23 O3 C24 -147.2(6) . . . . ?
C25 C24 O3 O3' 145(3) . . . . ?
C25 C24 O3 C23 -135.8(8) . . . . ?
O6 C29 O4 C28' 13.9(9) . . . . ?
C30 C29 O4 C28' -163.6(7) . . . . ?
O6 C29 O4 C28 -6.5(9) . . . . ?
C30 C29 O4 C28 176.0(7) . . . . ?
C27 C28 O4 C29 -137.4(9) . . . . ?
C27 C28 O4 C28' 81(2) . . . . ?
O3' C24' C25' C26' 90.4(10) . . . . ?
C24' C25' C26' C27' -176.3(9) . . . . ?
C25' C26' C27' C28' -174.6(11) . . . . ?
C29 O4 C28' C27' -84.7(10) . . . . ?
C28 O4 C28' C27' -36.4(18) . . . . ?
C26' C27' C28' O4 -49.9(14) . . . . ?
C24 O3 O3' C23 118.8(7) . . . . ?
C23 O3 O3' C24' -118.5(10) . . . . ?
C24 O3 O3' C24' 0.3(14) . . . . ?
O5 C23 O3' O3 -86.2(19) . . . . ?
C22 C23 O3' O3 107.1(18) . . . . ?
O5 C23 O3' C24' -30.5(9) . . . . ?
O3 C23 O3' C24' 55.7(16) . . . . ?
C22 C23 O3' C24' 162.8(6) . . . . ?
C25' C24' O3' O3 -101(3) . . . . ?
C25' C24' O3' C23 -156.1(7) . . . . ?
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 0.000 0.000 0.000 171 34 ' '
2 0.500 0.500 1.000 171 34 ' '
