#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/59/2205975.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205975
loop_
_publ_author_name
'Deveci, Özlem'
'Işık, Şamil'
'Akdemir, Nesuhi'
'Kantar, Cihan'
'Ağar, Erbil'
_publ_section_title
;
 1,3,5-Tris(2-isopropylphenoxymethyl)benzene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1724
_journal_page_last               o1725
_journal_paper_doi               10.1107/S1600536805014406
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C36 H42 O3'
_chemical_formula_moiety         'C36 H42 O3'
_chemical_formula_sum            'C36 H42 O3'
_chemical_formula_weight         522.70
_chemical_name_systematic
;
1,3,5-Tris(2-isopropylphenoxymethyl)benzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.677(6)
_cell_angle_beta                 105.307(6)
_cell_angle_gamma                103.098(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3172(7)
_cell_length_b                   11.5055(9)
_cell_length_c                   16.3424(13)
_cell_measurement_reflns_used    17053
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.37
_cell_volume                     1551.6(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        X-RED
_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      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'φ and ω'
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21653
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.151
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0463
_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)+(0.076P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                2985
_reflns_number_total             6830
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk6003.cif
_cod_data_source_block           I
_cod_database_code               2205975
_cod_database_fobs_code          2205975
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_type_symbol
C1 0.8503(2) 0.14738(16) 0.12785(11) 0.0629(5) Uani d . 1 C
C2 0.7323(2) 0.04886(17) 0.12689(12) 0.0639(5) Uani d . 1 C
C3 0.6513(2) -0.05593(16) 0.04974(10) 0.0593(4) Uani d . 1 C
C4 0.6908(2) -0.06000(17) -0.02668(11) 0.0609(5) Uani d . 1 C
C5 0.8079(2) 0.03686(16) -0.02767(11) 0.0597(4) Uani d . 1 C
C6 0.8871(2) 0.14096(18) 0.05046(12) 0.0642(5) Uani d . 1 C
C7 0.9372(3) 0.25842(18) 0.21294(13) 0.0714(5) Uani d . 1 C
C8 0.5212(3) -0.16488(19) 0.04454(12) 0.0663(5) Uani d . 1 C
C9 0.8516(3) 0.03352(19) -0.11030(12) 0.0665(5) Uani d . 1 C
C10 0.9403(2) 0.47067(17) 0.27775(11) 0.0659(5) Uani d . 1 C
C11 1.0338(3) 0.4788(2) 0.36142(13) 0.0827(6) Uani d . 1 C
C12 1.0870(3) 0.5943(3) 0.43145(16) 0.1045(8) Uani d . 1 C
C13 1.0497(3) 0.6968(3) 0.41715(19) 0.1113(9) Uani d . 1 C
C14 0.9578(3) 0.6867(2) 0.33357(19) 0.0998(8) Uani d . 1 C
C15 0.9003(2) 0.57443(18) 0.26146(13) 0.0746(5) Uani d . 1 C
C16 0.7996(3) 0.5620(2) 0.16871(15) 0.0879(7) Uani d . 1 C
C17 0.6270(4) 0.5066(4) 0.1534(2) 0.1165(9) Uani d . 1 C
C18 0.8331(4) 0.6846(2) 0.14677(19) 0.1309(10) Uani d . 1 C
H18A 0.7653 0.6704 0.0872 0.196 Uiso calc R 1 H
H18B 0.9404 0.7116 0.1500 0.196 Uiso calc R 1 H
H18C 0.8145 0.7489 0.1893 0.196 Uiso calc R 1 H
C19 0.3998(2) -0.24510(19) 0.13888(12) 0.0698(5) Uani d . 1 C
C20 0.3032(3) -0.3511(2) 0.06754(15) 0.0839(6) Uani d . 1 C
C21 0.2073(3) -0.4487(3) 0.0820(2) 0.1071(8) Uani d . 1 C
C22 0.2054(4) -0.4390(3) 0.1664(2) 0.1145(9) Uani d . 1 C
C23 0.2979(4) -0.3310(3) 0.2366(2) 0.1020(8) Uani d . 1 C
C24 0.3971(3) -0.2307(2) 0.22584(13) 0.0781(6) Uani d . 1 C
C25 0.4965(4) -0.1099(3) 0.30162(15) 0.1016(8) Uani d . 1 C
C26 0.4353(4) -0.0784(3) 0.37942(19) 0.1487(12) Uani d . 1 C
H26A 0.3279 -0.0814 0.3566 0.223 Uiso calc R 1 H
H26B 0.4971 0.0050 0.4205 0.223 Uiso calc R 1 H
H26C 0.4422 -0.1388 0.4102 0.223 Uiso calc R 1 H
C27 0.6588(4) -0.1065(4) 0.3332(2) 0.1625(14) Uani d . 1 C
H27A 0.7192 -0.0286 0.3815 0.244 Uiso calc R 1 H
H27B 0.6997 -0.1120 0.2847 0.244 Uiso calc R 1 H
H27C 0.6649 -0.1765 0.3542 0.244 Uiso calc R 1 H
C28 0.7833(2) -0.11112(18) -0.25990(12) 0.0677(5) Uani d . 1 C
C29 0.8972(3) -0.0335(2) -0.27834(15) 0.0822(6) Uani d . 1 C
C30 0.9105(4) -0.0682(3) -0.36294(17) 0.1025(8) Uani d . 1 C
C31 0.8127(4) -0.1782(3) -0.42676(18) 0.1121(9) Uani d . 1 C
C32 0.6993(3) -0.2555(3) -0.40804(15) 0.0970(7) Uani d . 1 C
C33 0.6806(2) -0.22584(19) -0.32476(12) 0.0738(5) Uani d . 1 C
C34 0.5563(3) -0.3091(2) -0.30311(16) 0.0888(7) Uani d . 1 C
C35 0.4206(3) -0.2567(3) -0.3041(2) 0.1298(10) Uani d . 1 C
H35A 0.3433 -0.3111 -0.2899 0.195 Uiso calc R 1 H
H35B 0.3745 -0.2525 -0.3628 0.195 Uiso calc R 1 H
H35C 0.4582 -0.1735 -0.2603 0.195 Uiso calc R 1 H
C36 0.4934(4) -0.4469(2) -0.3645(2) 0.1393(12) Uani d . 1 C
H36A 0.4151 -0.4938 -0.3467 0.209 Uiso calc R 1 H
H36B 0.5778 -0.4825 -0.3600 0.209 Uiso calc R 1 H
H36C 0.4478 -0.4510 -0.4256 0.209 Uiso calc R 1 H
O1 0.88017(15) 0.36085(11) 0.20461(7) 0.0700(4) Uani d . 1 O
O2 0.50156(17) -0.14682(12) 0.12942(8) 0.0805(4) Uani d . 1 O
O3 0.76306(16) -0.08589(12) -0.17808(8) 0.0791(4) Uani d . 1 O
H2 0.703(2) 0.0498(16) 0.1771(13) 0.073(5) Uiso d . 1 H
H4 0.638(2) -0.1301(17) -0.0799(12) 0.071(5) Uiso d . 1 H
H6 0.971(2) 0.2097(16) 0.0546(11) 0.066(5) Uiso d . 1 H
H7A 1.055(3) 0.2897(17) 0.2242(12) 0.080(6) Uiso d . 1 H
H7B 0.917(2) 0.2365(17) 0.2630(13) 0.078(6) Uiso d . 1 H
H8A 0.547(2) -0.2462(17) 0.0246(11) 0.065(5) Uiso d . 1 H
H8B 0.421(2) -0.1703(16) 0.0013(12) 0.068(5) Uiso d . 1 H
H9A 0.828(2) 0.1009(19) -0.1317(12) 0.087(6) Uiso d . 1 H
H9B 0.965(2) 0.0431(16) -0.0952(11) 0.070(5) Uiso d . 1 H
H11 1.065(2) 0.408(2) 0.3716(13) 0.089(7) Uiso d . 1 H
H12 1.151(3) 0.588(2) 0.4877(17) 0.118(8) Uiso d . 1 H
H13 1.088(3) 0.779(2) 0.4655(17) 0.126(8) Uiso d . 1 H
H14 0.927(3) 0.759(3) 0.3245(17) 0.125(9) Uiso d . 1 H
H16 0.832(2) 0.5040(19) 0.1251(13) 0.083(6) Uiso d . 1 H
H17A 0.599(3) 0.570(3) 0.200(2) 0.144(10) Uiso d . 1 H
H17B 0.564(4) 0.498(3) 0.091(2) 0.155(12) Uiso d . 1 H
H17C 0.603(4) 0.421(3) 0.1638(19) 0.148(12) Uiso d . 1 H
H20 0.305(3) -0.3590(19) 0.0040(15) 0.105(7) Uiso d . 1 H
H21 0.138(3) -0.523(3) 0.0327(19) 0.137(10) Uiso d . 1 H
H22 0.140(4) -0.513(3) 0.175(2) 0.159(11) Uiso d . 1 H
H23 0.304(3) -0.315(2) 0.2963(17) 0.116(8) Uiso d . 1 H
H25 0.501(3) -0.023(2) 0.2938(16) 0.118(9) Uiso d . 1 H
H29 0.969(3) 0.046(2) -0.2311(16) 0.110(8) Uiso d . 1 H
H30 0.995(3) -0.009(2) -0.3778(16) 0.118(8) Uiso d . 1 H
H31 0.818(3) -0.206(2) -0.4860(17) 0.117(8) Uiso d . 1 H
H32 0.630(3) -0.332(2) -0.4533(17) 0.115(8) Uiso d . 1 H
H34 0.603(2) -0.3132(18) -0.2441(14) 0.086(6) Uiso d . 1 H
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_publ_flag
C2 C1 C6 119.17(16) ?
C2 C1 C7 119.50(17) ?
C6 C1 C7 121.32(19) ?
C1 C2 C3 120.94(17) ?
C1 C2 H2 122.0(11) ?
C3 C2 H2 117.1(11) ?
C4 C3 C2 118.67(18) ?
C4 C3 C8 118.10(15) ?
C2 C3 C8 123.23(16) ?
C5 C4 C3 121.66(17) ?
C5 C4 H4 117.7(10) ?
C3 C4 H4 120.6(10) ?
C4 C5 C6 118.53(17) ?
C4 C5 C9 122.10(16) ?
C6 C5 C9 119.37(17) ?
C1 C6 C5 121.03(18) ?
C1 C6 H6 116.4(10) ?
C5 C6 H6 122.6(10) ?
O1 C7 C1 108.48(15) ?
O1 C7 H7A 106.5(11) ?
C1 C7 H7A 112.6(10) ?
O1 C7 H7B 108.6(11) ?
C1 C7 H7B 109.5(11) ?
H7A C7 H7B 111.0(15) ?
O2 C8 C3 110.19(15) ?
O2 C8 H8A 110.2(9) ?
C3 C8 H8A 109.3(9) ?
O2 C8 H8B 107.3(10) ?
C3 C8 H8B 110.3(10) ?
H8A C8 H8B 109.5(14) ?
O3 C9 C5 108.42(16) ?
O3 C9 H9A 109.7(11) ?
C5 C9 H9A 110.2(12) ?
O3 C9 H9B 109.2(10) ?
C5 C9 H9B 108.9(10) ?
H9A C9 H9B 110.4(15) ?
O1 C10 C11 122.97(19) ?
O1 C10 C15 115.17(16) ?
C11 C10 C15 121.86(18) ?
C10 C11 C12 118.4(3) ?
C10 C11 H11 121.5(12) ?
C12 C11 H11 120.0(12) ?
C13 C12 C11 120.8(3) ?
C13 C12 H12 128.5(15) ?
C11 C12 H12 110.7(15) ?
C12 C13 C14 119.8(2) ?
C12 C13 H13 121.6(15) ?
C14 C13 H13 118.6(15) ?
C13 C14 C15 122.2(3) ?
C13 C14 H14 119.4(15) ?
C15 C14 H14 118.3(16) ?
C14 C15 C10 117.0(2) ?
C14 C15 C16 122.9(2) ?
C10 C15 C16 120.17(16) ?
C15 C16 C17 111.4(2) ?
C15 C16 C18 113.6(2) ?
C17 C16 C18 111.6(3) ?
C15 C16 H16 106.1(11) ?
C17 C16 H16 110.2(11) ?
C18 C16 H16 103.5(11) ?
C16 C17 H17A 107.2(16) ?
C16 C17 H17B 109.4(18) ?
H17A C17 H17B 109(3) ?
C16 C17 H17C 111.7(18) ?
H17A C17 H17C 108(2) ?
H17B C17 H17C 111(2) ?
C16 C18 H18A 109.5 ?
C16 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C16 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
O2 C19 C20 122.73(17) ?
O2 C19 C24 116.12(18) ?
C20 C19 C24 121.1(2) ?
C19 C20 C21 119.9(2) ?
C19 C20 H20 120.0(12) ?
C21 C20 H20 120.1(12) ?
C22 C21 C20 120.3(3) ?
C22 C21 H21 118.8(17) ?
C20 C21 H21 120.9(17) ?
C21 C22 C23 119.4(3) ?
C21 C22 H22 118.3(18) ?
C23 C22 H22 122.2(18) ?
C22 C23 C24 122.6(2) ?
C22 C23 H23 125.8(15) ?
C24 C23 H23 111.6(15) ?
C23 C24 C19 116.6(2) ?
C23 C24 C25 123.4(2) ?
C19 C24 C25 119.94(19) ?
C27 C25 C24 111.4(3) ?
C27 C25 C26 111.3(2) ?
C24 C25 C26 115.0(2) ?
C27 C25 H25 105.3(15) ?
C24 C25 H25 120.8(14) ?
C26 C25 H25 91.4(14) ?
C25 C26 H26A 109.5 ?
C25 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C25 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C25 C27 H27A 109.5 ?
C25 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C25 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
O3 C28 C29 123.80(18) ?
O3 C28 C33 114.79(16) ?
C29 C28 C33 121.39(17) ?
C28 C29 C30 119.6(2) ?
C28 C29 H29 119.7(13) ?
C30 C29 H29 120.6(13) ?
C31 C30 C29 120.1(3) ?
C31 C30 H30 119.7(13) ?
C29 C30 H30 120.1(13) ?
C30 C31 C32 120.0(2) ?
C30 C31 H31 123.0(14) ?
C32 C31 H31 117.0(14) ?
C31 C32 C33 122.4(2) ?
C31 C32 H32 119.8(14) ?
C33 C32 H32 117.8(15) ?
C32 C33 C28 116.4(2) ?
C32 C33 C34 123.1(2) ?
C28 C33 C34 120.43(16) ?
C33 C34 C35 111.1(2) ?
C33 C34 C36 114.26(19) ?
C35 C34 C36 109.3(2) ?
C33 C34 H34 108.2(12) ?
C35 C34 H34 109.7(12) ?
C36 C34 H34 104.1(12) ?
C34 C35 H35A 109.5 ?
C34 C35 H35B 109.5 ?
H35A C35 H35B 109.5 ?
C34 C35 H35C 109.5 ?
H35A C35 H35C 109.5 ?
H35B C35 H35C 109.5 ?
C34 C36 H36A 109.5 ?
C34 C36 H36B 109.5 ?
H36A C36 H36B 109.5 ?
C34 C36 H36C 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 109.5 ?
C10 O1 C7 117.57(14) yes
C19 O2 C8 117.42(14) yes
C28 O3 C9 119.07(15) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.382(3) ?
C1 C6 1.384(2) ?
C1 C7 1.503(2) ?
C2 C3 1.388(2) ?
C2 H2 0.929(18) ?
C3 C4 1.385(2) ?
C3 C8 1.500(3) ?
C4 C5 1.379(2) ?
C4 H4 0.942(18) ?
C5 C6 1.391(2) ?
C5 C9 1.504(2) ?
C6 H6 0.950(17) ?
C7 O1 1.420(2) yes
C7 H7A 1.03(2) ?
C7 H7B 0.965(18) ?
C8 O2 1.416(2) yes
C8 H8A 1.012(18) ?
C8 H8B 0.987(19) ?
C9 O3 1.424(2) yes
C9 H9A 0.97(2) ?
C9 H9B 0.997(19) ?
C10 O1 1.3783(19) yes
C10 C11 1.381(3) ?
C10 C15 1.395(3) ?
C11 C12 1.397(3) ?
C11 H11 0.97(2) ?
C12 C13 1.360(4) ?
C12 H12 0.99(2) ?
C13 C14 1.367(4) ?
C13 H13 0.98(3) ?
C14 C15 1.388(3) ?
C14 H14 0.96(3) ?
C15 C16 1.509(3) ?
C16 C17 1.516(4) ?
C16 C18 1.528(3) ?
C16 H16 1.01(2) ?
C17 H17A 1.04(3) ?
C17 H17B 1.00(3) ?
C17 H17C 1.03(3) ?
C18 H18A 0.9600 ?
C18 H18B 0.9600 ?
C18 H18C 0.9600 ?
C19 O2 1.372(2) yes
C19 C20 1.373(3) ?
C19 C24 1.396(3) ?
C20 C21 1.380(3) ?
C20 H20 1.02(2) ?
C21 C22 1.360(4) ?
C21 H21 0.96(3) ?
C22 C23 1.369(4) ?
C22 H22 1.00(3) ?
C23 C24 1.386(3) ?
C23 H23 0.93(3) ?
C24 C25 1.504(3) ?
C25 C27 1.451(4) ?
C25 C26 1.522(3) ?
C25 H25 1.03(3) ?
C26 H26A 0.9600 ?
C26 H26B 0.9600 ?
C26 H26C 0.9600 ?
C27 H27A 0.9600 ?
C27 H27B 0.9600 ?
C27 H27C 0.9600 ?
C28 O3 1.367(2) yes
C28 C29 1.375(3) ?
C28 C33 1.402(3) ?
C29 C30 1.385(3) ?
C29 H29 0.99(2) ?
C30 C31 1.352(4) ?
C30 H30 1.04(2) ?
C31 C32 1.372(4) ?
C31 H31 0.96(2) ?
C32 C33 1.384(3) ?
C32 H32 0.95(3) ?
C33 C34 1.507(3) ?
C34 C35 1.516(4) ?
C34 C36 1.525(3) ?
C34 H34 0.97(2) ?
C35 H35A 0.9600 ?
C35 H35B 0.9600 ?
C35 H35C 0.9600 ?
C36 H36A 0.9600 ?
C36 H36B 0.9600 ?
C36 H36C 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C2 H2 O2 0.929(18) 2.379(17) 2.756(2) 104.1(13)
C4 H4 O3 0.942(18) 2.305(17) 2.695(2) 104.2(12)
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_publ_flag
C6 C1 C2 C3 0.2(3) ?
C7 C1 C2 C3 -179.07(18) ?
C1 C2 C3 C4 -0.1(3) ?
C1 C2 C3 C8 -179.33(18) ?
C2 C3 C4 C5 0.1(3) ?
C8 C3 C4 C5 179.37(17) ?
C3 C4 C5 C6 -0.2(3) ?
C3 C4 C5 C9 -179.89(18) ?
C2 C1 C6 C5 -0.4(3) ?
C7 C1 C6 C5 178.90(17) ?
C4 C5 C6 C1 0.4(3) ?
C9 C5 C6 C1 -179.95(18) ?
C2 C1 C7 O1 -102.9(2) ?
C6 C1 C7 O1 77.8(2) ?
C4 C3 C8 O2 177.66(16) ?
C2 C3 C8 O2 -3.1(3) ?
C4 C5 C9 O3 -4.8(3) ?
C6 C5 C9 O3 175.51(17) ?
O1 C10 C11 C12 -179.2(2) ?
C15 C10 C11 C12 1.0(3) ?
C10 C11 C12 C13 -1.1(4) ?
C11 C12 C13 C14 0.6(4) ?
C12 C13 C14 C15 -0.1(4) ?
C13 C14 C15 C10 0.1(4) ?
C13 C14 C15 C16 -179.6(2) ?
O1 C10 C15 C14 179.63(19) ?
C11 C10 C15 C14 -0.6(3) ?
O1 C10 C15 C16 -0.6(3) ?
C11 C10 C15 C16 179.2(2) ?
C14 C15 C16 C17 -97.2(3) ?
C10 C15 C16 C17 83.1(3) ?
C14 C15 C16 C18 29.8(3) ?
C10 C15 C16 C18 -149.9(2) ?
O2 C19 C20 C21 177.7(2) ?
C24 C19 C20 C21 -3.5(3) ?
C19 C20 C21 C22 1.5(4) ?
C20 C21 C22 C23 0.9(5) ?
C21 C22 C23 C24 -1.4(5) ?
C22 C23 C24 C19 -0.5(4) ?
C22 C23 C24 C25 178.4(3) ?
O2 C19 C24 C23 -178.23(19) ?
C20 C19 C24 C23 2.9(3) ?
O2 C19 C24 C25 2.9(3) ?
C20 C19 C24 C25 -176.0(2) ?
C23 C24 C25 C27 102.6(3) ?
C19 C24 C25 C27 -78.6(3) ?
C23 C24 C25 C26 -25.2(4) ?
C19 C24 C25 C26 153.6(2) ?
O3 C28 C29 C30 178.9(2) ?
C33 C28 C29 C30 0.6(3) ?
C28 C29 C30 C31 -0.5(4) ?
C29 C30 C31 C32 0.5(4) ?
C30 C31 C32 C33 -0.5(4) ?
C31 C32 C33 C28 0.6(4) ?
C31 C32 C33 C34 179.6(3) ?
O3 C28 C33 C32 -179.05(19) ?
C29 C28 C33 C32 -0.7(3) ?
O3 C28 C33 C34 1.9(3) ?
C29 C28 C33 C34 -179.7(2) ?
C32 C33 C34 C35 -102.7(3) ?
C28 C33 C34 C35 76.3(3) ?
C32 C33 C34 C36 21.5(4) ?
C28 C33 C34 C36 -159.5(2) ?
C11 C10 O1 C7 -9.9(3) ?
C15 C10 O1 C7 169.90(18) ?
C1 C7 O1 C10 177.07(16) yes
C20 C19 O2 C8 -8.7(3) ?
C24 C19 O2 C8 172.43(18) ?
C3 C8 O2 C19 -172.44(16) yes
C29 C28 O3 C9 7.5(3) ?
C33 C28 O3 C9 -174.19(18) ?
C5 C9 O3 C28 -179.86(15) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21129430
