data_2203253
loop_
_publ_author_name
'Din\,cer, Muharrem'
'Y\?ild\?ir\?im, \.Ismail'
'Koca, \.Irfan'
'\"Ozdemir, Nam\?ik'
_publ_section_title
;
3,5-Bis(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one
;
_journal_issue                 2
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            o207
_journal_page_last             o209
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        'C35 H28 O4'
_chemical_formula_moiety       'C35 H28 O4'
_chemical_formula_structural   'C35 H28 O4'
_chemical_formula_sum          'C35 H28 O4'
_chemical_formula_weight       512.57
_chemical_melting_point        ?
_chemical_name_common          ?
_chemical_name_systematic
;
3,5-Bis(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one
;
_symmetry_cell_setting         monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 21/n'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary   direct
_atom_sites_solution_secondary difmap
_audit_creation_method         SHELXL-97
_cell_angle_alpha              90.00
_cell_angle_beta               94.297(7)
_cell_angle_gamma              90.00
_cell_formula_units_Z          4
_cell_length_a                 10.8893(10)
_cell_length_b                 10.6093(7)
_cell_length_c                 23.629(2)
_cell_measurement_reflns_used  7653
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    24.1
_cell_measurement_theta_min    1.7
_cell_volume                   2722.1(4)
_computing_cell_refinement     X-AREA
_computing_data_collection     'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction      'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics  'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material 'WinGX (Farrugia, 1999)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution  'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature    293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'Stoe IPDS-2'
_diffrn_measurement_method     \f
_diffrn_radiation_monochromator 'plane graphite'
_diffrn_radiation_source       'sealed X-ray tube'
_diffrn_radiation_type         MoK\a
_diffrn_radiation_wavelength   0.71073
_diffrn_reflns_av_R_equivalents 0.085
_diffrn_reflns_av_sigmaI/netI  0.082
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_l_max     28
_diffrn_reflns_limit_l_min     -28
_diffrn_reflns_number          24172
_diffrn_reflns_theta_full      25.0
_diffrn_reflns_theta_max       25.0
_diffrn_reflns_theta_min       1.7
_diffrn_standards_decay_%      0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time ?
_diffrn_standards_number       0
_exptl_absorpt_coefficient_mu  0.08
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type none
_exptl_absorpt_process_details ?
_exptl_crystal_colour          yellow
_exptl_crystal_density_diffrn  1.251
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     prism
_exptl_crystal_F_000           1080
_exptl_crystal_size_max        0.32
_exptl_crystal_size_mid        0.26
_exptl_crystal_size_min        0.13
_refine_diff_density_max       0.17
_refine_diff_density_min       -0.16
_refine_ls_extinction_coef     0.0137(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method   SHELXL97
_refine_ls_goodness_of_fit_ref 1.01
_refine_ls_hydrogen_treatment  mixed
_refine_ls_matrix_type         full
_refine_ls_number_parameters   417
_refine_ls_number_reflns       4785
_refine_ls_number_restraints   105
_refine_ls_restrained_S_all    1.00
_refine_ls_R_factor_all        0.102
_refine_ls_R_factor_gt         0.045
_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/[\s^2^(Fo^2^)+(0.0246P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.084
_refine_ls_wR_factor_ref       0.090
_reflns_number_gt              2115
_reflns_number_total           4785
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.40957(14) 0.33407(14) 0.22917(6) 0.0586(4) Uani d U 1 . . O
O2 0.09072(17) 0.10024(18) 0.27285(7) 0.0892(6) Uani d U 1 . . O
O3 0.08728(16) 0.23371(18) 0.14560(7) 0.0854(6) Uani d U 1 . . O
O4 0.24416(17) 0.37582(18) 0.04744(7) 0.0891(6) Uani d U 1 . . O
C1 0.3148(2) 0.2915(2) 0.25881(9) 0.0573(6) Uani d U 1 . . C
C2 0.2056(2) 0.2600(2) 0.23252(9) 0.0590(6) Uani d U 1 . . C
C3 0.1865(3) 0.2647(2) 0.17114(10) 0.0659(7) Uani d U 1 . . C
C4 0.2922(2) 0.3051(2) 0.14178(9) 0.0579(6) Uani d U 1 . . C
C5 0.3964(2) 0.3416(2) 0.17073(9) 0.0570(6) Uani d U 1 . . C
C6 0.2788(2) 0.2895(3) 0.07851(10) 0.0665(7) Uani d U 1 . . C
C7 0.3060(2) 0.1625(3) 0.05648(10) 0.0620(7) Uani d U 1 . . C
C8 0.2890(3) 0.1387(3) -0.00136(11) 0.0784(8) Uani d U 1 . . C
H8 0.257(2) 0.211(2) -0.0265(10) 0.102(9) Uiso d . 1 . . H
C9 0.3146(3) 0.0199(4) -0.02181(14) 0.0880(9) Uani d U 1 . . C
H9 0.302(2) 0.007(2) -0.0636(11) 0.101(9) Uiso d . 1 . . H
C10 0.3556(2) -0.0765(3) 0.01344(13) 0.0806(8) Uani d U 1 . . C
C11 0.3727(3) -0.0524(3) 0.07046(13) 0.0809(8) Uani d U 1 . . C
H11 0.403(2) -0.119(2) 0.0958(10) 0.098(10) Uiso d . 1 . . H
C12 0.3477(2) 0.0658(3) 0.09199(12) 0.0731(8) Uani d U 1 . . C
H12 0.357(2) 0.081(2) 0.1309(9) 0.083(8) Uiso d . 1 . . H
C13 0.5112(2) 0.3881(2) 0.14893(9) 0.0557(6) Uani d U 1 . . C
C14 0.5112(3) 0.4619(2) 0.10022(10) 0.0659(7) Uani d U 1 . . C
H14 0.427(2) 0.477(2) 0.0816(9) 0.087(8) Uiso d . 1 . . H
C15 0.6203(3) 0.5033(3) 0.08109(11) 0.0704(8) Uani d U 1 . . C
H15 0.619(2) 0.557(2) 0.0451(10) 0.112(10) Uiso d . 1 . . H
C16 0.7324(2) 0.4745(2) 0.10890(10) 0.0677(7) Uani d U 1 . . C
C17 0.7321(3) 0.4015(3) 0.15753(11) 0.0750(8) Uani d U 1 . . C
H17 0.811(2) 0.379(2) 0.1776(9) 0.096(9) Uiso d . 1 . . H
C18 0.6237(3) 0.3610(3) 0.17761(11) 0.0672(7) Uani d U 1 . . C
H18 0.623(2) 0.314(2) 0.2129(9) 0.080(8) Uiso d . 1 . . H
C19 0.3511(2) 0.2889(2) 0.32022(9) 0.0589(6) Uani d U 1 . . C
C20 0.3274(3) 0.1853(3) 0.35341(11) 0.0712(8) Uani d U 1 . . C
H20 0.287(2) 0.115(2) 0.3389(9) 0.076(8) Uiso d . 1 . . H
C21 0.3625(3) 0.1846(3) 0.41091(11) 0.0729(8) Uani d U 1 . . C
H21 0.345(2) 0.112(2) 0.4316(10) 0.098(10) Uiso d . 1 . . H
C22 0.4218(2) 0.2866(3) 0.43656(10) 0.0697(7) Uani d U 1 . . C
C23 0.4441(3) 0.3887(3) 0.40326(11) 0.0759(8) Uani d U 1 . . C
H23 0.483(2) 0.458(2) 0.4198(9) 0.087(9) Uiso d . 1 . . H
C24 0.4108(2) 0.3914(3) 0.34582(11) 0.0676(7) Uani d U 1 . . C
H24 0.4260(19) 0.465(2) 0.3232(8) 0.067(7) Uiso d . 1 . . H
C25 0.0996(2) 0.2130(3) 0.26356(9) 0.0661(7) Uani d U 1 . . C
C26 0.0051(2) 0.3031(2) 0.27984(9) 0.0608(6) Uani d U 1 . . C
C27 -0.0958(3) 0.2577(3) 0.30712(10) 0.0723(7) Uani d U 1 . . C
H27 -0.095(3) 0.158(3) 0.3214(10) 0.131(11) Uiso d . 1 . . H
C28 -0.1881(3) 0.3399(3) 0.32006(11) 0.0762(8) Uani d U 1 . . C
H28 -0.263(2) 0.306(2) 0.3394(10) 0.101(9) Uiso d . 1 . . H
C29 -0.1839(3) 0.4665(3) 0.30617(10) 0.0733(7) Uani d U 1 . . C
C30 -0.0824(3) 0.5098(3) 0.28016(12) 0.0808(9) Uani d U 1 . . C
H30 -0.071(2) 0.592(3) 0.2728(10) 0.103(11) Uiso d . 1 . . H
C31 0.0117(3) 0.4298(3) 0.26730(11) 0.0705(8) Uani d U 1 . . C
H31 0.079(2) 0.462(2) 0.2488(8) 0.068(8) Uiso d . 1 . . H
C32 -0.2887(3) 0.5526(3) 0.31761(12) 0.1001(9) Uani d U 1 . . C
H32A -0.3504 0.5059 0.3357 0.150 Uiso calc R 1 . . H
H32B -0.3239 0.5867 0.2824 0.150 Uiso calc R 1 . . H
H32C -0.2589 0.6200 0.3420 0.150 Uiso calc R 1 . . H
C33 0.4598(3) 0.2848(3) 0.49934(9) 0.0982(10) Uani d U 1 . . C
H33A 0.4993 0.3630 0.5101 0.147 Uiso calc R 1 . . H
H33B 0.5159 0.2163 0.5076 0.147 Uiso calc R 1 . . H
H33C 0.3882 0.2739 0.5202 0.147 Uiso calc R 1 . . H
C34 0.8532(2) 0.5203(3) 0.08873(10) 0.0957(9) Uani d U 1 . . C
H34A 0.9200 0.4897 0.1138 0.144 Uiso calc R 1 . . H
H34B 0.8541 0.6108 0.0885 0.144 Uiso calc R 1 . . H
H34C 0.8620 0.4895 0.0511 0.144 Uiso calc R 1 . . H
C35 0.3823(3) -0.2056(3) -0.01013(13) 0.1124(11) Uani d U 1 . . C
H35A 0.4096 -0.2609 0.0204 0.169 Uiso calc R 1 . . H
H35B 0.4454 -0.1987 -0.0362 0.169 Uiso calc R 1 . . H
H35C 0.3088 -0.2391 -0.0295 0.169 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0639(11) 0.0618(11) 0.0505(9) -0.0077(9) 0.0069(8) -0.0040(7)
O2 0.0966(15) 0.0606(13) 0.1139(14) -0.0065(11) 0.0311(11) 0.0077(11)
O3 0.0704(12) 0.1130(16) 0.0720(11) -0.0184(11) -0.0006(9) -0.0032(10)
O4 0.1149(16) 0.0807(14) 0.0689(11) 0.0014(12) -0.0112(10) 0.0072(10)
C1 0.0660(17) 0.0501(15) 0.0569(14) -0.0065(13) 0.0116(13) -0.0009(11)
C2 0.0642(16) 0.0588(16) 0.0551(14) -0.0068(13) 0.0106(12) -0.0022(12)
C3 0.0713(18) 0.0638(18) 0.0622(16) -0.0035(15) 0.0027(14) -0.0037(13)
C4 0.0636(17) 0.0578(16) 0.0524(14) -0.0039(13) 0.0042(12) -0.0025(12)
C5 0.0702(17) 0.0521(16) 0.0493(14) 0.0004(13) 0.0077(12) -0.0015(11)
C6 0.0645(18) 0.0750(19) 0.0592(16) -0.0075(15) -0.0007(13) 0.0042(14)
C7 0.0589(17) 0.0740(18) 0.0535(15) -0.0088(14) 0.0062(12) -0.0055(13)
C8 0.078(2) 0.099(2) 0.0574(17) -0.0008(19) 0.0033(14) -0.0081(17)
C9 0.081(2) 0.116(3) 0.067(2) -0.006(2) 0.0092(16) -0.028(2)
C10 0.0658(19) 0.089(2) 0.089(2) -0.0058(17) 0.0150(16) -0.0261(18)
C11 0.081(2) 0.081(2) 0.082(2) 0.0043(18) 0.0127(16) -0.0100(19)
C12 0.082(2) 0.076(2) 0.0617(18) 0.0024(16) 0.0089(15) -0.0071(15)
C13 0.0606(16) 0.0538(16) 0.0529(14) -0.0013(13) 0.0064(12) -0.0038(12)
C14 0.0692(19) 0.0701(19) 0.0589(15) -0.0045(16) 0.0072(14) 0.0015(13)
C15 0.077(2) 0.074(2) 0.0619(16) -0.0060(16) 0.0098(15) 0.0079(14)
C16 0.0686(18) 0.0692(18) 0.0665(15) -0.0115(15) 0.0140(14) -0.0027(14)
C17 0.0647(19) 0.085(2) 0.0754(18) -0.0089(17) 0.0029(16) 0.0081(15)
C18 0.0671(19) 0.071(2) 0.0633(17) -0.0078(15) 0.0050(14) 0.0072(14)
C19 0.0616(16) 0.0604(17) 0.0551(14) -0.0025(14) 0.0074(11) -0.0012(13)
C20 0.084(2) 0.063(2) 0.0675(18) -0.0074(16) 0.0093(15) 0.0018(15)
C21 0.077(2) 0.079(2) 0.0631(18) 0.0044(17) 0.0086(14) 0.0124(16)
C22 0.0605(17) 0.093(2) 0.0562(15) 0.0024(16) 0.0071(13) 0.0034(15)
C23 0.078(2) 0.086(2) 0.0637(18) -0.0109(18) 0.0041(14) -0.0117(16)
C24 0.0743(19) 0.0697(19) 0.0591(17) -0.0106(16) 0.0077(13) 0.0000(15)
C25 0.0749(19) 0.0652(19) 0.0580(15) -0.0120(16) 0.0044(13) -0.0014(14)
C26 0.0616(16) 0.0633(18) 0.0577(14) -0.0081(15) 0.0067(12) -0.0007(13)
C27 0.0742(19) 0.079(2) 0.0642(16) -0.0081(18) 0.0096(14) 0.0061(15)
C28 0.069(2) 0.085(2) 0.0761(18) -0.0082(18) 0.0155(16) 0.0057(16)
C29 0.0681(19) 0.083(2) 0.0686(16) 0.0012(18) 0.0033(14) -0.0021(15)
C30 0.080(2) 0.069(2) 0.095(2) -0.0047(19) 0.0156(16) 0.0036(17)
C31 0.0691(19) 0.066(2) 0.0775(18) -0.0099(17) 0.0154(15) 0.0006(15)
C32 0.080(2) 0.107(2) 0.115(2) 0.0169(19) 0.0184(17) 0.0044(19)
C33 0.085(2) 0.150(3) 0.0581(15) 0.007(2) -0.0040(14) 0.0016(16)
C34 0.083(2) 0.114(3) 0.0929(19) -0.0230(19) 0.0252(16) 0.0101(17)
C35 0.095(2) 0.105(3) 0.142(3) -0.007(2) 0.0353(19) -0.050(2)
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 C5 . . 120.41(18) yes
C2 C1 O1 . . 121.5(2) yes
C2 C1 C19 . . 127.9(2) ?
O1 C1 C19 . . 110.6(2) ?
C1 C2 C3 . . 120.7(2) yes
C1 C2 C25 . . 123.0(2) ?
C3 C2 C25 . . 116.3(2) ?
O3 C3 C2 . . 122.1(2) yes
O3 C3 C4 . . 122.5(2) yes
C2 C3 C4 . . 115.4(2) yes
C5 C4 C3 . . 120.9(2) yes
C5 C4 C6 . . 123.8(2) ?
C3 C4 C6 . . 115.0(2) ?
C4 C5 O1 . . 121.0(2) yes
C4 C5 C13 . . 128.9(2) ?
O1 C5 C13 . . 110.04(19) ?
O4 C6 C7 . . 122.3(2) yes
O4 C6 C4 . . 121.4(2) yes
C7 C6 C4 . . 116.3(2) ?
C12 C7 C8 . . 118.5(3) ?
C12 C7 C6 . . 121.8(2) ?
C8 C7 C6 . . 119.7(3) ?
C9 C8 C7 . . 119.5(3) ?
C9 C8 H8 . . 123.6(14) ?
C7 C8 H8 . . 116.9(14) ?
C10 C9 C8 . . 122.1(3) ?
C10 C9 H9 . . 121.0(15) ?
C8 C9 H9 . . 116.9(15) ?
C11 C10 C9 . . 118.1(3) ?
C11 C10 C35 . . 121.0(3) ?
C9 C10 C35 . . 120.9(3) ?
C10 C11 C12 . . 120.9(3) ?
C10 C11 H11 . . 119.1(15) ?
C12 C11 H11 . . 120.0(15) ?
C7 C12 C11 . . 120.9(3) ?
C7 C12 H12 . . 118.3(15) ?
C11 C12 H12 . . 120.9(15) ?
C18 C13 C14 . . 117.8(2) ?
C18 C13 C5 . . 120.1(2) ?
C14 C13 C5 . . 122.0(2) ?
C15 C14 C13 . . 120.3(3) ?
C15 C14 H14 . . 126.0(14) ?
C13 C14 H14 . . 113.6(14) ?
C14 C15 C16 . . 122.0(3) ?
C14 C15 H15 . . 119.3(15) ?
C16 C15 H15 . . 118.7(15) ?
C15 C16 C17 . . 117.6(3) ?
C15 C16 C34 . . 122.6(2) ?
C17 C16 C34 . . 119.8(3) ?
C18 C17 C16 . . 121.1(3) ?
C18 C17 H17 . . 120.2(14) ?
C16 C17 H17 . . 118.7(15) ?
C17 C18 C13 . . 121.1(3) ?
C17 C18 H18 . . 121.4(14) ?
C13 C18 H18 . . 117.4(14) ?
C24 C19 C20 . . 118.5(2) ?
C24 C19 C1 . . 119.9(2) ?
C20 C19 C1 . . 121.6(2) ?
C21 C20 C19 . . 120.7(3) ?
C21 C20 H20 . . 116.8(14) ?
C19 C20 H20 . . 122.5(14) ?
C22 C21 C20 . . 120.9(3) ?
C22 C21 H21 . . 121.7(15) ?
C20 C21 H21 . . 117.4(15) ?
C23 C22 C21 . . 117.7(3) ?
C23 C22 C33 . . 121.8(3) ?
C21 C22 C33 . . 120.5(3) ?
C22 C23 C24 . . 122.4(3) ?
C22 C23 H23 . . 119.0(15) ?
C24 C23 H23 . . 118.6(15) ?
C23 C24 C19 . . 119.7(3) ?
C23 C24 H24 . . 121.1(12) ?
C19 C24 H24 . . 119.2(12) ?
O2 C25 C26 . . 121.4(3) yes
O2 C25 C2 . . 119.2(3) yes
C26 C25 C2 . . 119.3(2) ?
C31 C26 C27 . . 119.3(3) ?
C31 C26 C25 . . 121.7(3) ?
C27 C26 C25 . . 118.9(3) ?
C28 C27 C26 . . 119.5(3) ?
C28 C27 H27 . . 121.6(15) ?
C26 C27 H27 . . 118.7(15) ?
C27 C28 C29 . . 121.5(3) ?
C27 C28 H28 . . 119.3(15) ?
C29 C28 H28 . . 119.2(15) ?
C30 C29 C28 . . 118.1(3) ?
C30 C29 C32 . . 121.4(3) ?
C28 C29 C32 . . 120.5(3) ?
C31 C30 C29 . . 121.6(3) ?
C31 C30 H30 . . 116.1(19) ?
C29 C30 H30 . . 122.2(19) ?
C26 C31 C30 . . 120.0(3) ?
C26 C31 H31 . . 120.3(14) ?
C30 C31 H31 . . 119.7(14) ?
C29 C32 H32A . . 109.5 ?
C29 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C29 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C22 C33 H33A . . 109.5 ?
C22 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C22 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C16 C34 H34A . . 109.5 ?
C16 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C16 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C10 C35 H35A . . 109.5 ?
C10 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C10 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.367(3) yes
O1 C5 . 1.380(2) yes
O2 C25 . 1.221(3) yes
O3 C3 . 1.242(2) yes
O4 C6 . 1.216(3) yes
C1 C2 . 1.342(3) yes
C1 C19 . 1.475(3) yes
C2 C3 . 1.451(3) yes
C2 C25 . 1.498(3) yes
C3 C4 . 1.452(3) yes
C4 C5 . 1.338(3) yes
C4 C6 . 1.500(3) yes
C5 C13 . 1.472(3) yes
C6 C7 . 1.483(3) ?
C7 C12 . 1.381(3) ?
C7 C8 . 1.388(3) ?
C8 C9 . 1.386(4) ?
C8 H8 . 1.02(2) ?
C9 C10 . 1.372(4) ?
C9 H9 . 1.00(2) ?
C10 C11 . 1.370(4) ?
C10 C35 . 1.515(4) ?
C11 C12 . 1.387(4) ?
C11 H11 . 0.97(2) ?
C12 H12 . 0.93(2) ?
C13 C18 . 1.385(3) ?
C13 C14 . 1.392(3) ?
C14 C15 . 1.374(3) ?
C14 H14 . 1.00(2) ?
C15 C16 . 1.377(3) ?
C15 H15 . 1.02(3) ?
C16 C17 . 1.386(3) ?
C16 C34 . 1.512(3) ?
C17 C18 . 1.373(3) ?
C17 H17 . 0.98(2) ?
C18 H18 . 0.97(2) ?
C19 C24 . 1.382(3) ?
C19 C20 . 1.386(3) ?
C20 C21 . 1.384(3) ?
C20 H20 . 0.92(2) ?
C21 C22 . 1.377(3) ?
C21 H21 . 0.94(2) ?
C22 C23 . 1.371(4) ?
C22 C33 . 1.510(3) ?
C23 C24 . 1.379(3) ?
C23 H23 . 0.92(2) ?
C24 H24 . 0.97(2) ?
C25 C26 . 1.477(3) ?
C26 C31 . 1.379(3) ?
C26 C27 . 1.400(3) ?
C27 C28 . 1.382(4) ?
C27 H27 . 1.11(3) ?
C28 C29 . 1.384(4) ?
C28 H28 . 1.03(3) ?
C29 C30 . 1.382(4) ?
C29 C32 . 1.503(3) ?
C30 C31 . 1.382(4) ?
C30 H30 . 0.90(3) ?
C31 H31 . 0.95(2) ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
C35 H35A . 0.9600 ?
C35 H35B . 0.9600 ?
C35 H35C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C14 H14 O4 . 1.00(2) 2.36(2) 3.210(3) 143.2(19)
C20 H20 O2 . 0.92(2) 2.56(2) 3.216(4) 129.1(18)
C27 H27 Cg3 2_545 1.11(3) 2.70(3) 3.792(3) 169(2)