#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/49/2014955.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_2014955
loop_
_publ_author_name
'Đilović, Ivica'
'Matković-Čalogović, Dubravka'
'Popović, Zora'
'Roje, Vibor'
_publ_section_title
;Bis{1-[N-(2-methoxyphenyl)iminomethyl]naphthalen-2(1H)-onato-κ³O,N,O'}zinc(II)
 ethanol solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m351
_journal_page_last               m352
_journal_paper_doi               10.1107/S0108270105018044
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C18 H14 N1 O2)2] , C2 H6 O'
_chemical_formula_moiety         'C36 H28 N2 O4 Zn , C2 H6 O'
_chemical_formula_sum            'C38 H34 N2 O5 Zn'
_chemical_formula_weight         664.06
_chemical_name_systematic
;
Bis{1-[N-(2-methoxyphenyl)iminomethyl]naphthalen-2(1H)-onato-
κ³O,N,O'}zinc(II) ethanol solvate
;
_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                96.550(16)
_cell_angle_beta                 98.113(8)
_cell_angle_gamma                115.592(12)
_cell_formula_units_Z            2
_cell_length_a                   10.2078(15)
_cell_length_b                   10.9122(14)
_cell_length_c                   16.7214(10)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      10.2
_cell_volume                     1630.8(4)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Philips PW1100 upgraded by Stoe'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9774
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        4.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.632
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         9462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0563
_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)+(0.1019P)²+0.0196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                5673
_reflns_number_total             9462
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1245.cif
_cod_data_source_block           I
_cod_database_code               2014955
_cod_database_fobs_code          2014955
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 0.97035(3) 0.64365(3) 0.723042(17) 0.05448(12) Uani d . 1 . . Zn
O11 0.9710(2) 0.7663(2) 0.64536(12) 0.0720(5) Uani d . 1 . . O
O12 0.8677(2) 0.49016(19) 0.82038(11) 0.0663(5) Uani d . 1 . . O
O21 1.1768(2) 0.69808(18) 0.77828(11) 0.0627(4) Uani d . 1 . . O
O22 0.7029(2) 0.4771(2) 0.64923(11) 0.0685(5) Uani d . 1 . . O
O31 0.3442(4) 0.9517(3) 0.8860(2) 0.1299(11) Uani d . 1 . . O
H31 0.2855 0.8788 0.8545 0.195 Uiso calc R 1 . . H
N1 0.8834(2) 0.7313(2) 0.79930(11) 0.0516(4) Uani d . 1 . . N
N2 0.9601(2) 0.4742(2) 0.65327(11) 0.0501(4) Uani d . 1 . . N
C11 0.8168(3) 0.8559(2) 0.70050(16) 0.0534(5) Uani d . 1 . . C
C12 0.8943(3) 0.8336(3) 0.63995(17) 0.0613(6) Uani d . 1 . . C
C13 0.8847(4) 0.8902(4) 0.5671(2) 0.0792(9) Uani d . 1 . . C
H13 0.9327 0.8757 0.5264 0.095 Uiso calc R 1 . . H
C14 0.8081(3) 0.9639(4) 0.5556(2) 0.0805(9) Uani d . 1 . . C
H14 0.8091 1.0023 0.5087 0.097 Uiso calc R 1 . . H
C15 0.7267(3) 0.9840(3) 0.61299(18) 0.0643(7) Uani d . 1 . . C
C16 0.6392(3) 1.0558(3) 0.5979(2) 0.0742(8) Uani d . 1 . . C
H16 0.6414 1.0949 0.5512 0.089 Uiso calc R 1 . . H
C17 0.5539(4) 1.0677(3) 0.6500(2) 0.0836(9) Uani d . 1 . . C
H17 0.4953 1.1118 0.6384 0.100 Uiso calc R 1 . . H
C18 0.5546(4) 1.0138(3) 0.7207(2) 0.0807(9) Uani d . 1 . . C
H18 0.4962 1.0223 0.7568 0.097 Uiso calc R 1 . . H
C19 0.6398(3) 0.9479(3) 0.73868(18) 0.0672(7) Uani d . 1 . . C
H19 0.6378 0.9128 0.7869 0.081 Uiso calc R 1 . . H
C110 0.7307(3) 0.9316(2) 0.68617(16) 0.0568(6) Uani d . 1 . . C
C111 0.8221(3) 0.8072(3) 0.77553(15) 0.0537(5) Uani d . 1 . . C
H111 0.7751 0.8334 0.8129 0.064 Uiso calc R 1 . . H
C112 0.8725(3) 0.6969(3) 0.87846(14) 0.0533(5) Uani d . 1 . . C
C113 0.8627(3) 0.5682(3) 0.88848(14) 0.0542(5) Uani d . 1 . . C
C114 0.8481(3) 0.5276(3) 0.96369(16) 0.0638(6) Uani d . 1 . . C
H114 0.8392 0.4410 0.9699 0.077 Uiso calc R 1 . . H
C115 0.8465(3) 0.6150(4) 1.02872(18) 0.0785(9) Uani d . 1 . . C
H115 0.8365 0.5869 1.0789 0.094 Uiso calc R 1 . . H
C116 0.8596(4) 0.7426(4) 1.02103(17) 0.0802(9) Uani d . 1 . . C
H116 0.8589 0.8010 1.0658 0.096 Uiso calc R 1 . . H
C117 0.8739(3) 0.7852(3) 0.94632(16) 0.0666(7) Uani d . 1 . . C
H117 0.8845 0.8729 0.9414 0.080 Uiso calc R 1 . . H
C118 0.8186(4) 0.3457(3) 0.8171(2) 0.0725(7) Uani d . 1 . . C
H1A 0.8847 0.3325 0.8581 0.109 Uiso calc R 1 . . H
H1B 0.8180 0.3028 0.7636 0.109 Uiso calc R 1 . . H
H1C 0.7200 0.3044 0.8276 0.109 Uiso calc R 1 . . H
C21 1.1729(3) 0.4766(3) 0.74245(15) 0.0530(5) Uani d . 1 . . C
C22 1.2349(3) 0.6136(3) 0.78679(15) 0.0564(6) Uani d . 1 . . C
C23 1.3735(3) 0.6663(3) 0.84453(19) 0.0702(7) Uani d . 1 . . C
H23 1.4191 0.7586 0.8712 0.084 Uiso calc R 1 . . H
C24 1.4397(3) 0.5866(3) 0.8614(2) 0.0751(8) Uani d . 1 . . C
H24 1.5303 0.6255 0.8989 0.090 Uiso calc R 1 . . H
C25 1.3748(3) 0.4444(3) 0.82358(18) 0.0651(7) Uani d . 1 . . C
C26 1.4392(4) 0.3589(4) 0.8477(2) 0.0842(9) Uani d . 1 . . C
H26 1.5269 0.3974 0.8876 0.101 Uiso calc R 1 . . H
C27 1.3765(4) 0.2238(5) 0.8144(3) 0.0947(11) Uani d . 1 . . C
H27 1.4204 0.1691 0.8307 0.114 Uiso calc R 1 . . H
C28 1.2429(5) 0.1650(4) 0.7543(3) 0.0964(11) Uani d . 1 . . C
H28 1.1992 0.0714 0.7305 0.116 Uiso calc R 1 . . H
C29 1.1774(4) 0.2445(3) 0.7306(2) 0.0782(8) Uani d . 1 . . C
H29 1.0881 0.2031 0.6919 0.094 Uiso calc R 1 . . H
C210 1.2415(3) 0.3883(3) 0.76334(17) 0.0590(6) Uani d . 1 . . C
C211 1.0484(3) 0.4218(3) 0.67385(15) 0.0538(5) Uani d . 1 . . C
H211 1.0293 0.3391 0.6405 0.065 Uiso calc R 1 . . H
C212 0.8515(3) 0.4114(2) 0.57855(14) 0.0516(5) Uani d . 1 . . C
C213 0.7158(3) 0.4153(3) 0.57614(15) 0.0556(5) Uani d . 1 . . C
C214 0.6079(3) 0.3604(3) 0.50485(18) 0.0682(7) Uani d . 1 . . C
H214 0.5171 0.3616 0.5035 0.082 Uiso calc R 1 . . H
C215 0.6361(3) 0.3032(3) 0.43491(17) 0.0725(8) Uani d . 1 . . C
H215 0.5641 0.2684 0.3863 0.087 Uiso calc R 1 . . H
C216 0.7667(3) 0.2966(3) 0.43559(16) 0.0673(7) Uani d . 1 . . C
H216 0.7825 0.2561 0.3883 0.081 Uiso calc R 1 . . H
C217 0.8756(3) 0.3510(3) 0.50751(15) 0.0591(6) Uani d . 1 . . C
H217 0.9651 0.3473 0.5084 0.071 Uiso calc R 1 . . H
C218 0.5632(4) 0.4713(4) 0.6555(2) 0.0815(9) Uani d . 1 . . C
H2A 0.5411 0.5260 0.6199 0.122 Uiso calc R 1 . . H
H2B 0.5667 0.5071 0.7114 0.122 Uiso calc R 1 . . H
H2C 0.4874 0.3769 0.6396 0.122 Uiso calc R 1 . . H
C31 0.2657(5) 0.8758(6) 1.0085(4) 0.143(2) Uani d . 1 . . C
H31A 0.2104 0.7824 0.9778 0.214 Uiso calc R 1 . . H
H31B 0.2147 0.8905 1.0498 0.214 Uiso calc R 1 . . H
H31C 0.3629 0.8908 1.0345 0.214 Uiso calc R 1 . . H
C32 0.2797(6) 0.9742(5) 0.9519(3) 0.1190(15) Uani d . 1 . . C
H32A 0.1819 0.9647 0.9299 0.143 Uiso calc R 1 . . H
H32B 0.3402 1.0682 0.9827 0.143 Uiso calc R 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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 '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
O11 Zn1 O21 109.25(9) y
O11 Zn1 N2 104.67(8) y
O21 Zn1 N2 90.74(8) y
O11 Zn1 N1 91.26(8) y
O21 Zn1 N1 107.75(8) y
N2 Zn1 N1 150.26(8) y
O11 Zn1 O12 155.69(8) y
O21 Zn1 O12 92.20(7) y
N2 Zn1 O12 85.80(7) y
N1 Zn1 O12 70.78(7) y
C22 O21 Zn1 125.37(16) ?
C211 N2 C212 119.0(2) ?
C211 N2 Zn1 122.62(17) ?
C212 N2 Zn1 118.39(16) ?
C25 C210 C29 116.5(3) ?
C25 C210 C21 119.5(2) ?
C29 C210 C21 123.9(3) ?
C111 N1 C112 117.8(2) ?
C111 N1 Zn1 122.20(16) ?
C112 N1 Zn1 119.62(15) ?
C113 O12 C118 118.9(2) ?
C113 O12 Zn1 108.46(14) ?
C118 O12 Zn1 132.64(17) ?
C213 O22 C218 118.5(2) ?
C12 O11 Zn1 127.09(16) ?
C22 C21 C211 122.4(2) ?
C22 C21 C210 119.4(2) ?
C211 C21 C210 118.1(2) ?
C217 C212 C213 119.0(2) ?
C217 C212 N2 123.3(2) ?
C213 C212 N2 117.6(2) ?
C216 C217 C212 120.3(3) ?
C216 C217 H217 119.9 ?
C212 C217 H217 119.9 ?
C214 C213 O22 125.0(2) ?
C214 C213 C212 120.4(2) ?
O22 C213 C212 114.6(2) ?
C113 C112 C117 118.7(2) ?
C113 C112 N1 117.5(2) ?
C117 C112 N1 123.8(2) ?
N2 C211 C21 127.3(2) ?
N2 C211 H211 116.3 ?
C21 C211 H211 116.3 ?
O21 C22 C21 124.8(2) ?
O21 C22 C23 116.9(2) ?
C21 C22 C23 118.2(2) ?
C210 C25 C26 120.4(3) ?
C210 C25 C24 118.8(2) ?
C26 C25 C24 120.8(3) ?
N1 C111 C11 129.1(2) ?
N1 C111 H111 115.4 ?
C11 C111 H111 115.4 ?
C110 C15 C14 119.3(2) ?
C110 C15 C16 119.5(3) ?
C14 C15 C16 121.2(3) ?
O12 C113 C114 124.8(2) ?
O12 C113 C112 115.2(2) ?
C114 C113 C112 120.0(2) ?
C116 C117 C112 120.2(3) ?
C116 C117 H117 119.9 ?
C112 C117 H117 119.9 ?
C111 C11 C12 121.8(2) ?
C111 C11 C110 118.3(2) ?
C12 C11 C110 119.9(2) ?
C18 C19 C110 122.0(3) ?
C18 C19 H19 119.0 ?
C110 C19 H19 119.0 ?
C213 C214 C215 119.3(3) ?
C213 C214 H214 120.4 ?
C215 C214 H214 120.4 ?
C115 C114 C113 120.1(3) ?
C115 C114 H114 120.0 ?
C113 C114 H114 120.0 ?
C115 C116 C117 120.0(3) ?
C115 C116 H116 120.0 ?
C117 C116 H116 120.0 ?
O11 C12 C11 125.2(2) ?
O11 C12 C13 117.5(2) ?
C11 C12 C13 117.3(2) ?
C15 C110 C19 116.5(2) ?
C15 C110 C11 119.4(2) ?
C19 C110 C11 123.9(2) ?
C16 C17 C18 119.3(3) ?
C16 C17 H17 120.3 ?
C18 C17 H17 120.3 ?
O12 C118 H1A 109.5 ?
O12 C118 H1B 109.5 ?
H1A C118 H1B 109.5 ?
O12 C118 H1C 109.5 ?
H1A C118 H1C 109.5 ?
H1B C118 H1C 109.5 ?
C27 C26 C25 121.4(3) ?
C27 C26 H26 119.3 ?
C25 C26 H26 119.3 ?
C24 C23 C22 122.1(3) ?
C24 C23 H23 119.0 ?
C22 C23 H23 119.0 ?
C17 C16 C15 121.4(3) ?
C17 C16 H16 119.3 ?
C15 C16 H16 119.3 ?
C116 C115 C114 121.0(3) ?
C116 C115 H115 119.5 ?
C114 C115 H115 119.5 ?
O22 C218 H2A 109.5 ?
O22 C218 H2B 109.5 ?
H2A C218 H2B 109.5 ?
O22 C218 H2C 109.5 ?
H2A C218 H2C 109.5 ?
H2B C218 H2C 109.5 ?
C26 C27 C28 119.3(3) ?
C26 C27 H27 120.3 ?
C28 C27 H27 120.3 ?
C28 C29 C210 121.9(3) ?
C28 C29 H29 119.1 ?
C210 C29 H29 119.1 ?
C23 C24 C25 121.6(3) ?
C23 C24 H24 119.2 ?
C25 C24 H24 119.2 ?
C13 C14 C15 121.8(3) ?
C13 C14 H14 119.1 ?
C15 C14 H14 119.1 ?
C14 C13 C12 122.2(3) ?
C14 C13 H13 118.9 ?
C12 C13 H13 118.9 ?
C19 C18 C17 121.2(3) ?
C19 C18 H18 119.4 ?
C17 C18 H18 119.4 ?
C29 C28 C27 120.5(4) ?
C29 C28 H28 119.7 ?
C27 C28 H28 119.7 ?
C215 C216 C217 119.3(3) ?
C215 C216 H216 120.3 ?
C217 C216 H216 120.3 ?
C216 C215 C214 121.7(3) ?
C216 C215 H215 119.2 ?
C214 C215 H215 119.2 ?
C32 O31 H31 109.5 ?
O31 C32 C31 112.5(4) ?
O31 C32 H32A 109.1 ?
C31 C32 H32A 109.1 ?
O31 C32 H32B 109.1 ?
C31 C32 H32B 109.1 ?
H32A C32 H32B 107.8 ?
C32 C31 H31A 109.5 ?
C32 C31 H31B 109.5 ?
H31A C31 H31B 109.5 ?
C32 C31 H31C 109.5 ?
H31A C31 H31C 109.5 ?
H31B C31 H31C 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
Zn1 O11 . 1.9674(18) y
Zn1 O12 . 2.4778(18) y
Zn1 O21 . 1.9722(18) y
Zn1 O22 . 2.556(2) y
Zn1 N1 . 2.0260(19) y
Zn1 N2 . 2.025(2) y
O21 C22 . 1.305(3) y
N2 C211 . 1.288(3) y
N2 C212 . 1.420(3) y
C210 C25 . 1.412(4) ?
C210 C29 . 1.416(4) ?
C210 C21 . 1.460(3) ?
N1 C111 . 1.299(3) y
N1 C112 . 1.423(3) y
O12 C113 . 1.363(3) y
O12 C118 . 1.425(3) ?
O22 C213 . 1.378(3) y
O22 C218 . 1.419(3) ?
O11 C12 . 1.285(3) y
C21 C22 . 1.407(4) ?
C21 C211 . 1.437(4) ?
C212 C217 . 1.397(3) ?
C212 C213 . 1.399(3) ?
C217 C216 . 1.387(4) ?
C217 H217 . 0.9300 ?
C213 C214 . 1.374(4) ?
C112 C113 . 1.396(4) ?
C112 C117 . 1.397(4) ?
C211 H211 . 0.9300 ?
C22 C23 . 1.431(4) ?
C25 C26 . 1.418(4) ?
C25 C24 . 1.420(4) ?
C111 C11 . 1.420(3) ?
C111 H111 . 0.9300 ?
C15 C110 . 1.411(4) ?
C15 C14 . 1.412(4) ?
C15 C16 . 1.435(4) ?
C113 C114 . 1.387(3) ?
C117 C116 . 1.387(4) ?
C117 H117 . 0.9300 ?
C11 C12 . 1.430(4) ?
C11 C110 . 1.459(3) ?
C19 C18 . 1.372(4) ?
C19 C110 . 1.414(4) ?
C19 H19 . 0.9300 ?
C214 C215 . 1.387(4) ?
C214 H214 . 0.9300 ?
C114 C115 . 1.368(4) ?
C114 H114 . 0.9300 ?
C116 C115 . 1.364(5) ?
C116 H116 . 0.9300 ?
C12 C13 . 1.438(4) ?
C17 C16 . 1.349(5) ?
C17 C18 . 1.380(5) ?
C17 H17 . 0.9300 ?
C118 H1A . 0.9600 ?
C118 H1B . 0.9600 ?
C118 H1C . 0.9600 ?
C26 C27 . 1.338(5) ?
C26 H26 . 0.9300 ?
C23 C24 . 1.342(4) y
C23 H23 . 0.9300 ?
C16 H16 . 0.9300 ?
C115 H115 . 0.9300 ?
C218 H2A . 0.9600 ?
C218 H2B . 0.9600 ?
C218 H2C . 0.9600 ?
C27 C28 . 1.411(6) ?
C27 H27 . 0.9300 ?
C29 C28 . 1.364(5) ?
C29 H29 . 0.9300 ?
C24 H24 . 0.9300 ?
C14 C13 . 1.353(4) y
C14 H14 . 0.9300 ?
C13 H13 . 0.9300 ?
C18 H18 . 0.9300 ?
C28 H28 . 0.9300 ?
C216 C215 . 1.364(4) ?
C216 H216 . 0.9300 ?
C215 H215 . 0.9300 ?
O31 C32 . 1.410(5) ?
O31 H31 . 0.8200 ?
C32 C31 . 1.486(7) ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 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
O31 H31 O21 1_455 0.82 1.97 2.781(4) 169 y
C23 H23 O31 1_655 0.93 2.53 3.263(6) 136 y
C27 H27 O31 1_645 0.93 2.48 3.225(6) 137 y
