#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/98/2229875.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_2229875
loop_
_publ_author_name
'Al-Eryani, Waleed Fadl Ali'
'Srinivasa, H. T.'
'Jeyaseelan, S.'
'Sadashivaiah, T.'
'Devarajegowda, H. C.'
_publ_section_title
;
 4-(Benzyloxy)phenyl 4-hexadecyloxy-3-methoxybenzoate
;
_journal_coeditor_code           WN2423
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o840
_journal_paper_doi               10.1107/S1600536811008403
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C37 H50 O5'
_chemical_formula_moiety         'C37 H50 O5'
_chemical_formula_sum            'C37 H50 O5'
_chemical_formula_weight         574.77
_chemical_melting_point          358
_chemical_name_systematic
;
4-(Benzyloxy)phenyl 4-hexadecyloxy-3-methoxybenzoate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.155(4)
_cell_angle_beta                 94.261(4)
_cell_angle_gamma                95.576(4)
_cell_formula_units_Z            2
_cell_length_a                   5.4507(2)
_cell_length_b                   9.7352(4)
_cell_length_c                   31.3738(14)
_cell_measurement_reflns_used    5841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.11
_cell_volume                     1647.02(12)
_computing_cell_refinement
'CrysAlisPro CCD (Oxford Diffraction, 2010)'
_computing_data_collection
;
CrysAlisPro CCD (Oxford Diffraction, 2010)
;
_computing_data_reduction
'CrysAlisPro RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and CAMERON (Watkin et
al., 1993)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 29.3621
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30991
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(CrysAlisPro RED; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0518
_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)+(0.0564P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                2558
_reflns_number_total             5841
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2423.cif
_cod_data_source_block           I
_cod_database_code               2229875
_cod_database_fobs_code          2229875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
O O1 -2.0141(3) 0.22569(17) 0.48377(5) 0.0715(5) Uani d . 1 . .
O O2 -1.4349(3) 0.40474(17) 0.35750(5) 0.0774(6) Uani d . 1 . .
O O3 -1.3847(3) 0.19547(19) 0.32625(5) 0.0790(6) Uani d . 1 . .
O O4 -0.6971(3) 0.60994(15) 0.22712(5) 0.0608(5) Uani d . 1 . .
O O5 -0.9578(3) 0.74931(17) 0.27583(5) 0.0829(6) Uani d . 1 . .
C C1 -2.4908(6) 0.1166(4) 0.60729(10) 0.0955(10) Uani d . 1 . .
H H1 -2.6039 0.0818 0.6256 0.115 Uiso calc R 1 . .
C C2 -2.3740(6) 0.2458(4) 0.61544(9) 0.1069(11) Uani d . 1 . .
H H2 -2.4086 0.3007 0.6393 0.128 Uiso calc R 1 . .
C C3 -2.2046(5) 0.2967(3) 0.58876(8) 0.0859(9) Uani d . 1 . .
H H3 -2.1264 0.3859 0.5948 0.103 Uiso calc R 1 . .
C C4 -2.1492(4) 0.2191(3) 0.55382(7) 0.0583(7) Uani d . 1 . .
C C5 -2.2705(5) 0.0905(3) 0.54574(9) 0.0948(10) Uani d . 1 . .
H H5 -2.2375 0.0357 0.5217 0.114 Uiso calc R 1 . .
C C6 -2.4411(6) 0.0389(3) 0.57221(10) 0.1091(12) Uani d . 1 . .
H H6 -2.5222 -0.0496 0.5659 0.131 Uiso calc R 1 . .
C C7 -1.9532(5) 0.2735(3) 0.52682(7) 0.0771(8) Uani d . 1 . .
H H7A -1.9371 0.3739 0.5296 0.092 Uiso calc R 1 . .
H H7B -1.7958 0.2432 0.5366 0.092 Uiso calc R 1 . .
C C8 -1.8580(5) 0.2699(3) 0.45418(8) 0.0590(7) Uani d . 1 . .
C C9 -1.6344(5) 0.3459(3) 0.46385(8) 0.0733(8) Uani d . 1 . .
H H9 -1.5769 0.3710 0.4923 0.088 Uiso calc R 1 . .
C C10 -1.4936(5) 0.3853(3) 0.43083(9) 0.0793(9) Uani d . 1 . .
H H10 -1.3412 0.4372 0.4372 0.095 Uiso calc R 1 . .
C C11 -1.5760(5) 0.3489(3) 0.38936(8) 0.0630(7) Uani d . 1 . .
C C12 -1.7929(5) 0.2679(3) 0.37930(7) 0.0756(8) Uani d . 1 . .
H H12 -1.8449 0.2388 0.3509 0.091 Uiso calc R 1 . .
C C13 -1.9343(5) 0.2295(3) 0.41190(8) 0.0780(9) Uani d . 1 . .
H H13 -2.0841 0.1752 0.4052 0.094 Uiso calc R 1 . .
C C14 -1.3455(5) 0.3188(3) 0.32803(8) 0.0597(7) Uani d . 1 . .
C C15 -1.1821(4) 0.3971(3) 0.30030(7) 0.0508(6) Uani d . 1 . .
C C16 -1.1560(4) 0.5408(2) 0.30206(7) 0.0586(7) Uani d . 1 . .
H H16 -1.2479 0.5910 0.3202 0.070 Uiso calc R 1 . .
C C17 -0.9947(4) 0.6095(2) 0.27701(7) 0.0557(7) Uani d . 1 . .
C C18 -0.8549(4) 0.5336(2) 0.25018(6) 0.0488(6) Uani d . 1 . .
C C19 -0.8828(4) 0.3917(2) 0.24854(6) 0.0545(6) Uani d . 1 . .
H H19 -0.7900 0.3409 0.2307 0.065 Uiso calc R 1 . .
C C20 -1.0477(4) 0.3241(2) 0.27319(7) 0.0560(7) Uani d . 1 . .
H H20 -1.0677 0.2278 0.2714 0.067 Uiso calc R 1 . .
C C21 -1.1092(6) 0.8323(3) 0.30046(9) 0.1038(11) Uani d . 1 . .
H H21A -1.0653 0.9284 0.2968 0.156 Uiso calc R 1 . .
H H21B -1.0833 0.8164 0.3302 0.156 Uiso calc R 1 . .
H H21C -1.2801 0.8076 0.2908 0.156 Uiso calc R 1 . .
C C22 -0.5539(4) 0.5369(2) 0.19813(7) 0.0530(6) Uani d . 1 . .
H H22A -0.6623 0.4775 0.1771 0.064 Uiso calc R 1 . .
H H22B -0.4480 0.4799 0.2137 0.064 Uiso calc R 1 . .
C C23 -0.4008(4) 0.6428(2) 0.17643(6) 0.0509(6) Uani d . 1 . .
H H23A -0.2882 0.6983 0.1978 0.061 Uiso calc R 1 . .
H H23B -0.5088 0.7040 0.1632 0.061 Uiso calc R 1 . .
C C24 -0.2528(4) 0.5794(2) 0.14255(6) 0.0492(6) Uani d . 1 . .
H H24A -0.3656 0.5235 0.1213 0.059 Uiso calc R 1 . .
H H24B -0.1446 0.5185 0.1559 0.059 Uiso calc R 1 . .
C C25 -0.0981(4) 0.6856(2) 0.12022(6) 0.0513(6) Uani d . 1 . .
H H25A -0.2063 0.7487 0.1081 0.062 Uiso calc R 1 . .
H H25B 0.0182 0.7390 0.1415 0.062 Uiso calc R 1 . .
C C26 0.0445(4) 0.6264(2) 0.08497(6) 0.0480(6) Uani d . 1 . .
H H26A -0.0710 0.5725 0.0637 0.058 Uiso calc R 1 . .
H H26B 0.1546 0.5641 0.0970 0.058 Uiso calc R 1 . .
C C27 0.1956(4) 0.7352(2) 0.06299(6) 0.0481(6) Uani d . 1 . .
H H27A 0.0850 0.7974 0.0511 0.058 Uiso calc R 1 . .
H H27B 0.3103 0.7892 0.0844 0.058 Uiso calc R 1 . .
C C28 0.3407(4) 0.6787(2) 0.02756(6) 0.0490(6) Uani d . 1 . .
H H28A 0.2261 0.6259 0.0059 0.059 Uiso calc R 1 . .
H H28B 0.4501 0.6156 0.0393 0.059 Uiso calc R 1 . .
C C29 0.4934(4) 0.7886(2) 0.00630(6) 0.0495(6) Uani d . 1 . .
H H29A 0.3838 0.8516 -0.0055 0.059 Uiso calc R 1 . .
H H29B 0.6076 0.8415 0.0280 0.059 Uiso calc R 1 . .
C C30 0.6396(4) 0.7329(2) -0.02914(6) 0.0489(6) Uani d . 1 . .
H H30A 0.7481 0.6692 -0.0175 0.059 Uiso calc R 1 . .
H H30B 0.5253 0.6809 -0.0510 0.059 Uiso calc R 1 . .
C C31 0.7935(4) 0.8430(2) -0.04990(7) 0.0503(6) Uani d . 1 . .
H H31A 0.9070 0.8954 -0.0280 0.060 Uiso calc R 1 . .
H H31B 0.6848 0.9063 -0.0617 0.060 Uiso calc R 1 . .
C C32 0.9411(4) 0.7875(2) -0.08517(6) 0.0487(6) Uani d . 1 . .
H H32A 1.0507 0.7247 -0.0733 0.058 Uiso calc R 1 . .
H H32B 0.8277 0.7344 -0.1070 0.058 Uiso calc R 1 . .
C C33 1.0935(4) 0.8972(2) -0.10622(7) 0.0509(6) Uani d . 1 . .
H H33A 1.2059 0.9507 -0.0844 0.061 Uiso calc R 1 . .
H H33B 0.9837 0.9596 -0.1183 0.061 Uiso calc R 1 . .
C C34 1.2422(4) 0.8422(2) -0.14120(6) 0.0507(6) Uani d . 1 . .
H H34A 1.1301 0.7857 -0.1624 0.061 Uiso calc R 1 . .
H H34B 1.3560 0.7825 -0.1289 0.061 Uiso calc R 1 . .
C C35 1.3882(4) 0.9510(2) -0.16365(7) 0.0558(6) Uani d . 1 . .
H H35A 1.2741 1.0081 -0.1773 0.067 Uiso calc R 1 . .
H H35B 1.4953 1.0103 -0.1423 0.067 Uiso calc R 1 . .
C C36 1.5435(4) 0.8939(2) -0.19683(7) 0.0631(7) Uani d . 1 . .
H H36A 1.4371 0.8313 -0.2174 0.076 Uiso calc R 1 . .
H H36B 1.6620 0.8400 -0.1829 0.076 Uiso calc R 1 . .
C C37 1.6829(5) 1.0013(3) -0.22100(8) 0.0932(9) Uani d . 1 . .
H H37A 1.7788 0.9560 -0.2412 0.140 Uiso calc R 1 . .
H H37B 1.7910 1.0632 -0.2011 0.140 Uiso calc R 1 . .
H H37C 1.5674 1.0528 -0.2360 0.140 Uiso calc R 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 O1 C7 . . 117.87(18) ?
C14 O2 C11 . . 119.68(19) ?
C18 O4 C22 . . 117.86(17) ?
C17 O5 C21 . . 117.79(19) ?
C6 C1 C2 . . 119.1(3) ?
C6 C1 H1 . . 120.5 ?
C2 C1 H1 . . 120.5 ?
C1 C2 C3 . . 120.5(3) ?
C1 C2 H2 . . 119.7 ?
C3 C2 H2 . . 119.7 ?
C4 C3 C2 . . 121.2(3) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C3 C4 C5 . . 117.6(2) ?
C3 C4 C7 . . 120.2(2) ?
C5 C4 C7 . . 122.2(2) ?
C4 C5 C6 . . 121.6(3) ?
C4 C5 H5 . . 119.2 ?
C6 C5 H5 . . 119.2 ?
C1 C6 C5 . . 120.0(3) ?
C1 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
O1 C7 C4 . . 110.1(2) ?
O1 C7 H7A . . 109.6 ?
C4 C7 H7A . . 109.6 ?
O1 C7 H7B . . 109.6 ?
C4 C7 H7B . . 109.6 ?
H7A C7 H7B . . 108.2 ?
C9 C8 O1 . . 124.8(2) ?
C9 C8 C13 . . 119.1(2) ?
O1 C8 C13 . . 116.0(2) ?
C8 C9 C10 . . 119.3(2) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
C11 C10 C9 . . 120.7(2) ?
C11 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
C10 C11 C12 . . 120.7(2) ?
C10 C11 O2 . . 117.3(2) ?
C12 C11 O2 . . 121.9(2) ?
C11 C12 C13 . . 118.8(2) ?
C11 C12 H12 . . 120.6 ?
C13 C12 H12 . . 120.6 ?
C12 C13 C8 . . 121.3(2) ?
C12 C13 H13 . . 119.4 ?
C8 C13 H13 . . 119.4 ?
O3 C14 O2 . . 123.7(2) ?
O3 C14 C15 . . 125.0(3) ?
O2 C14 C15 . . 111.2(2) ?
C20 C15 C16 . . 119.4(2) ?
C20 C15 C14 . . 118.3(2) ?
C16 C15 C14 . . 122.3(2) ?
C17 C16 C15 . . 120.4(2) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
O5 C17 C16 . . 125.1(2) ?
O5 C17 C18 . . 115.3(2) ?
C16 C17 C18 . . 119.5(2) ?
O4 C18 C19 . . 124.8(2) ?
O4 C18 C17 . . 115.6(2) ?
C19 C18 C17 . . 119.6(2) ?
C18 C19 C20 . . 120.4(2) ?
C18 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C15 C20 C19 . . 120.7(2) ?
C15 C20 H20 . . 119.7 ?
C19 C20 H20 . . 119.7 ?
O5 C21 H21A . . 109.5 ?
O5 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O5 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O4 C22 C23 . . 107.48(17) ?
O4 C22 H22A . . 110.2 ?
C23 C22 H22A . . 110.2 ?
O4 C22 H22B . . 110.2 ?
C23 C22 H22B . . 110.2 ?
H22A C22 H22B . . 108.5 ?
C22 C23 C24 . . 112.98(17) ?
C22 C23 H23A . . 109.0 ?
C24 C23 H23A . . 109.0 ?
C22 C23 H23B . . 109.0 ?
C24 C23 H23B . . 109.0 ?
H23A C23 H23B . . 107.8 ?
C23 C24 C25 . . 113.47(17) ?
C23 C24 H24A . . 108.9 ?
C25 C24 H24A . . 108.9 ?
C23 C24 H24B . . 108.9 ?
C25 C24 H24B . . 108.9 ?
H24A C24 H24B . . 107.7 ?
C26 C25 C24 . . 115.03(18) ?
C26 C25 H25A . . 108.5 ?
C24 C25 H25A . . 108.5 ?
C26 C25 H25B . . 108.5 ?
C24 C25 H25B . . 108.5 ?
H25A C25 H25B . . 107.5 ?
C25 C26 C27 . . 113.78(17) ?
C25 C26 H26A . . 108.8 ?
C27 C26 H26A . . 108.8 ?
C25 C26 H26B . . 108.8 ?
C27 C26 H26B . . 108.8 ?
H26A C26 H26B . . 107.7 ?
C28 C27 C26 . . 114.88(17) ?
C28 C27 H27A . . 108.5 ?
C26 C27 H27A . . 108.5 ?
C28 C27 H27B . . 108.5 ?
C26 C27 H27B . . 108.5 ?
H27A C27 H27B . . 107.5 ?
C27 C28 C29 . . 114.26(17) ?
C27 C28 H28A . . 108.7 ?
C29 C28 H28A . . 108.7 ?
C27 C28 H28B . . 108.7 ?
C29 C28 H28B . . 108.7 ?
H28A C28 H28B . . 107.6 ?
C30 C29 C28 . . 114.61(17) ?
C30 C29 H29A . . 108.6 ?
C28 C29 H29A . . 108.6 ?
C30 C29 H29B . . 108.6 ?
C28 C29 H29B . . 108.6 ?
H29A C29 H29B . . 107.6 ?
C31 C30 C29 . . 114.33(17) ?
C31 C30 H30A . . 108.7 ?
C29 C30 H30A . . 108.7 ?
C31 C30 H30B . . 108.7 ?
C29 C30 H30B . . 108.7 ?
H30A C30 H30B . . 107.6 ?
C30 C31 C32 . . 114.43(17) ?
C30 C31 H31A . . 108.7 ?
C32 C31 H31A . . 108.7 ?
C30 C31 H31B . . 108.7 ?
C32 C31 H31B . . 108.7 ?
H31A C31 H31B . . 107.6 ?
C33 C32 C31 . . 114.58(17) ?
C33 C32 H32A . . 108.6 ?
C31 C32 H32A . . 108.6 ?
C33 C32 H32B . . 108.6 ?
C31 C32 H32B . . 108.6 ?
H32A C32 H32B . . 107.6 ?
C32 C33 C34 . . 114.73(18) ?
C32 C33 H33A . . 108.6 ?
C34 C33 H33A . . 108.6 ?
C32 C33 H33B . . 108.6 ?
C34 C33 H33B . . 108.6 ?
H33A C33 H33B . . 107.6 ?
C33 C34 C35 . . 115.30(18) ?
C33 C34 H34A . . 108.4 ?
C35 C34 H34A . . 108.4 ?
C33 C34 H34B . . 108.4 ?
C35 C34 H34B . . 108.4 ?
H34A C34 H34B . . 107.5 ?
C36 C35 C34 . . 114.29(18) ?
C36 C35 H35A . . 108.7 ?
C34 C35 H35A . . 108.7 ?
C36 C35 H35B . . 108.7 ?
C34 C35 H35B . . 108.7 ?
H35A C35 H35B . . 107.6 ?
C35 C36 C37 . . 115.0(2) ?
C35 C36 H36A . . 108.5 ?
C37 C36 H36A . . 108.5 ?
C35 C36 H36B . . 108.5 ?
C37 C36 H36B . . 108.5 ?
H36A C36 H36B . . 107.5 ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 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 C8 . 1.369(2) ?
O1 C7 . 1.401(2) ?
O2 C14 . 1.352(3) ?
O2 C11 . 1.414(2) ?
O3 C14 . 1.195(3) ?
O4 C18 . 1.364(2) ?
O4 C22 . 1.436(2) ?
O5 C17 . 1.360(2) ?
O5 C21 . 1.437(3) ?
C1 C6 . 1.349(4) ?
C1 C2 . 1.351(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.373(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.355(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.356(3) ?
C4 C7 . 1.493(3) ?
C5 C6 . 1.375(3) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.365(3) ?
C8 C13 . 1.378(3) ?
C9 C10 . 1.388(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.355(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.359(3) ?
C12 C13 . 1.377(3) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 C15 . 1.487(3) ?
C15 C20 . 1.368(3) ?
C15 C16 . 1.390(3) ?
C16 C17 . 1.379(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.396(3) ?
C18 C19 . 1.371(3) ?
C19 C20 . 1.379(3) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.497(3) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.514(3) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.514(3) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.511(3) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 C27 . 1.515(3) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.513(3) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 C29 . 1.514(3) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C30 . 1.514(3) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 C31 . 1.511(3) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 C32 . 1.514(3) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 C33 . 1.509(3) ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
C33 C34 . 1.509(3) ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C34 C35 . 1.510(3) ?
C34 H34A . 0.9700 ?
C34 H34B . 0.9700 ?
C35 C36 . 1.499(3) ?
C35 H35A . 0.9700 ?
C35 H35B . 0.9700 ?
C36 C37 . 1.514(3) ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C37 H37A . 0.9600 ?
C37 H37B . 0.9600 ?
C37 H37C . 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
_geom_hbond_publ_flag
C6 H6 Cg2 1_356 0.93 2.97 3.576(3) 124 yes
C22 H22B Cg3 1_655 0.96 2.94 3.793(2) 148 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -0.9(5) ?
C1 C2 C3 C4 . . . . -0.3(5) ?
C2 C3 C4 C5 . . . . 1.2(5) ?
C2 C3 C4 C7 . . . . -176.2(3) ?
C3 C4 C5 C6 . . . . -0.9(5) ?
C7 C4 C5 C6 . . . . 176.4(3) ?
C2 C1 C6 C5 . . . . 1.1(5) ?
C4 C5 C6 C1 . . . . -0.2(5) ?
C8 O1 C7 C4 . . . . 177.7(2) ?
C3 C4 C7 O1 . . . . -146.5(2) ?
C5 C4 C7 O1 . . . . 36.2(4) ?
C7 O1 C8 C9 . . . . 7.1(4) ?
C7 O1 C8 C13 . . . . -175.0(2) ?
O1 C8 C9 C10 . . . . -179.6(2) ?
C13 C8 C9 C10 . . . . 2.6(4) ?
C8 C9 C10 C11 . . . . -0.1(4) ?
C9 C10 C11 C12 . . . . -3.0(4) ?
C9 C10 C11 O2 . . . . 173.6(2) ?
C14 O2 C11 C10 . . . . 122.4(3) ?
C14 O2 C11 C12 . . . . -61.0(3) ?
C10 C11 C12 C13 . . . . 3.5(4) ?
O2 C11 C12 C13 . . . . -173.0(2) ?
C11 C12 C13 C8 . . . . -1.0(4) ?
C9 C8 C13 C12 . . . . -2.0(4) ?
O1 C8 C13 C12 . . . . 179.9(2) ?
C11 O2 C14 O3 . . . . 2.3(4) ?
C11 O2 C14 C15 . . . . -174.30(19) ?
O3 C14 C15 C20 . . . . -6.3(4) ?
O2 C14 C15 C20 . . . . 170.3(2) ?
O3 C14 C15 C16 . . . . 175.8(2) ?
O2 C14 C15 C16 . . . . -7.6(3) ?
C20 C15 C16 C17 . . . . -0.5(3) ?
C14 C15 C16 C17 . . . . 177.3(2) ?
C21 O5 C17 C16 . . . . -4.1(4) ?
C21 O5 C17 C18 . . . . 175.7(2) ?
C15 C16 C17 O5 . . . . 179.0(2) ?
C15 C16 C17 C18 . . . . -0.8(3) ?
C22 O4 C18 C19 . . . . 1.7(3) ?
C22 O4 C18 C17 . . . . -178.31(19) ?
O5 C17 C18 O4 . . . . 1.2(3) ?
C16 C17 C18 O4 . . . . -178.90(19) ?
O5 C17 C18 C19 . . . . -178.75(19) ?
C16 C17 C18 C19 . . . . 1.1(3) ?
O4 C18 C19 C20 . . . . 180.0(2) ?
C17 C18 C19 C20 . . . . 0.0(3) ?
C16 C15 C20 C19 . . . . 1.6(3) ?
C14 C15 C20 C19 . . . . -176.3(2) ?
C18 C19 C20 C15 . . . . -1.4(3) ?
C18 O4 C22 C23 . . . . 179.04(17) ?
O4 C22 C23 C24 . . . . -176.06(17) ?
C22 C23 C24 C25 . . . . 179.71(18) ?
C23 C24 C25 C26 . . . . -177.71(18) ?
C24 C25 C26 C27 . . . . 179.49(17) ?
C25 C26 C27 C28 . . . . 179.93(18) ?
C26 C27 C28 C29 . . . . -179.22(17) ?
C27 C28 C29 C30 . . . . 179.90(18) ?
C28 C29 C30 C31 . . . . -179.40(18) ?
C29 C30 C31 C32 . . . . 179.64(17) ?
C30 C31 C32 C33 . . . . 179.53(18) ?
C31 C32 C33 C34 . . . . 179.61(18) ?
C32 C33 C34 C35 . . . . 177.86(18) ?
C33 C34 C35 C36 . . . . 177.31(19) ?
C34 C35 C36 C37 . . . . 177.5(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656619
