#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/38/2013867.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_2013867
loop_
_publ_author_name
'Zeleňák, Vladimír'
'Sabo, Michal'
'Massa, Werner'
'Černák, Juraj'
_publ_section_title
;Tetra-μ-benzoato-κ⁸O:O'-bis({1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-κN}zinc(II)):
 the first crystal structure with papaverine as a ligand
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m85
_journal_page_last               m87
_journal_paper_doi               10.1107/S010827010302883X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn2 (C7 H5 O2)4 (C20 H21 N O4)2]'
_chemical_formula_moiety         'C68 H62 N2 O16 Zn2'
_chemical_formula_sum            'C68 H62 N2 O16 Zn2'
_chemical_formula_weight         1293.98
_chemical_name_systematic
;
Tetra-μ-benzoato-κ²O,O'-bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-
dimethoxyisoquinoline-\kN)zinc(II)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.799(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1780(9)
_cell_length_b                   14.4118(6)
_cell_length_c                   15.5442(11)
_cell_measurement_reflns_used    8002
_cell_measurement_temperature    193.0(10)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      3.0
_cell_volume                     3109.0(3)
_computing_cell_refinement       'CELL (Stoe, 1997)'
_computing_data_collection       '?EXPOSE (Stoe, 1997)'
_computing_data_reduction        'INTEGRATE (Stoe, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material
'SHELXL97 and enCIFer (Smith & Johnson, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193.0(10)
_diffrn_detector_area_resol_mean 150
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       'D=50mm, Φ 0-250°, ΔΦ 1.0°, 1 min/rec'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45411
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0362
_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)+(0.05P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                5836
_reflns_number_total             8890
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1689.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013867
_cod_database_fobs_code          2013867
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
Zn 0.005948(14) 0.101252(15) 0.029481(13) 0.01757(6) Uani d . 1 . . Zn
N1 -0.00881(10) 0.24306(11) 0.04829(9) 0.0194(3) Uani d . 1 . . N
O1A -0.05128(11) 0.10760(11) -0.10242(8) 0.0349(3) Uani d . 1 . . O
O1B -0.06363(11) -0.03956(10) -0.14728(8) 0.0304(3) Uani d . 1 . . O
O2A 0.13705(9) 0.08380(10) -0.00323(10) 0.0317(3) Uani d . 1 . . O
O2B 0.12702(10) -0.06288(11) -0.05091(11) 0.0363(4) Uani d . 1 . . O
O3 -0.05522(10) 0.66294(10) 0.16615(10) 0.0340(3) Uani d . 1 . . O
O4 0.09650(9) 0.59486(11) 0.26264(10) 0.0326(3) Uani d . 1 . . O
O5 0.05331(13) 0.17342(16) 0.50858(11) 0.0580(6) Uani d . 1 . . O
O6 -0.07495(13) 0.13233(14) 0.36958(12) 0.0528(5) Uani d . 1 . . O
C1 -0.07010(12) 0.04628(13) -0.16090(11) 0.0202(4) Uani d . 1 . . C
C2 -0.10022(12) 0.07893(13) -0.25421(11) 0.0198(4) Uani d . 1 . . C
C3 -0.08910(13) 0.17170(14) -0.27507(12) 0.0249(4) Uani d . 1 . . C
H3 -0.0677 0.2154 -0.2295 0.030 Uiso calc R 1 . . H
C4 -0.10913(14) 0.20095(15) -0.36217(13) 0.0294(4) Uani d . 1 . . C
H4 -0.1005 0.2642 -0.3759 0.035 Uiso calc R 1 . . H
C5 -0.14153(14) 0.13805(16) -0.42880(12) 0.0298(4) Uani d . 1 . . C
H5 -0.1543 0.1579 -0.4883 0.036 Uiso calc R 1 . . H
C6 -0.15544(15) 0.04598(16) -0.40873(13) 0.0300(4) Uani d . 1 . . C
H6 -0.1795 0.0032 -0.4544 0.036 Uiso calc R 1 . . H
C7 -0.13431(13) 0.01627(15) -0.32188(11) 0.0248(4) Uani d . 1 . . C
H7 -0.1431 -0.0471 -0.3085 0.030 Uiso calc R 1 . . H
C8 0.16849(12) 0.01396(14) -0.03693(11) 0.0226(4) Uani d . 1 . . C
C9 0.26473(13) 0.02500(15) -0.06287(12) 0.0262(4) Uani d . 1 . . C
C10 0.31428(14) 0.10844(17) -0.04770(15) 0.0359(5) Uani d . 1 . . C
H10 0.2877 0.1584 -0.0206 0.043 Uiso calc R 1 . . H
C11 0.40300(18) 0.1191(2) -0.0721(2) 0.0577(8) Uani d . 1 . . C
H11 0.4369 0.1762 -0.0613 0.069 Uiso calc R 1 . . H
C12 0.4411(2) 0.0478(3) -0.1115(2) 0.0714(10) Uani d . 1 . . C
H12 0.5012 0.0558 -0.1285 0.086 Uiso calc R 1 . . H
C13 0.3934(2) -0.0356(3) -0.1268(2) 0.0668(9) Uani d . 1 . . C
H13 0.4206 -0.0850 -0.1542 0.080 Uiso calc R 1 . . H
C14 0.30491(16) -0.0476(2) -0.10207(17) 0.0439(6) Uani d . 1 . . C
H14 0.2721 -0.1053 -0.1120 0.053 Uiso calc R 1 . . H
C15 -0.08722(12) 0.28195(14) -0.00696(12) 0.0229(4) Uani d . 1 . . C
H15 -0.1232 0.2446 -0.0525 0.027 Uiso calc R 1 . . H
C16 -0.11559(13) 0.37122(14) 0.00050(12) 0.0245(4) Uani d . 1 . . C
H16 -0.1708 0.3946 -0.0388 0.029 Uiso calc R 1 . . H
C17 -0.06315(12) 0.42921(13) 0.06655(11) 0.0199(3) Uani d . 1 . . C
C18 -0.09046(13) 0.52194(14) 0.08014(12) 0.0234(4) Uani d . 1 . . C
H18 -0.1462 0.5477 0.0436 0.028 Uiso calc R 1 . . H
C19 -0.03652(13) 0.57450(13) 0.14606(13) 0.0233(4) Uani d . 1 . . C
C20 -0.13711(15) 0.70835(16) 0.11416(16) 0.0368(5) Uani d . 1 . . C
H20A -0.1323 0.7067 0.0522 0.055 Uiso calc R 1 . . H
H20B -0.1390 0.7730 0.1333 0.055 Uiso calc R 1 . . H
H20C -0.1960 0.6765 0.1214 0.055 Uiso calc R 1 . . H
C21 0.18346(14) 0.56093(17) 0.31685(15) 0.0351(5) Uani d . 1 . . C
H21A 0.1689 0.5067 0.3499 0.053 Uiso calc R 1 . . H
H21B 0.2122 0.6096 0.3580 0.053 Uiso calc R 1 . . H
H21C 0.2288 0.5433 0.2799 0.053 Uiso calc R 1 . . H
C22 0.04915(13) 0.53623(14) 0.20043(12) 0.0235(4) Uani d . 1 . . C
C23 0.07644(12) 0.44758(13) 0.18754(12) 0.0219(4) Uani d . 1 . . C
H23 0.1336 0.4233 0.2231 0.026 Uiso calc R 1 . . H
C24 0.02012(11) 0.39104(13) 0.12137(11) 0.0188(3) Uani d . 1 . . C
C25 0.04411(11) 0.29682(13) 0.10992(11) 0.0175(3) Uani d . 1 . . C
C26 0.12889(12) 0.25288(13) 0.17104(11) 0.0200(3) Uani d . 1 . . C
H26B 0.1861 0.2932 0.1747 0.024 Uiso calc R 1 . . H
H26A 0.1434 0.1924 0.1465 0.024 Uiso calc R 1 . . H
C27 0.10990(12) 0.23810(14) 0.26276(12) 0.0227(4) Uani d . 1 . . C
C28 0.17714(14) 0.26173(16) 0.33709(13) 0.0311(4) Uani d . 1 . . C
H28 0.2354 0.2914 0.3314 0.037 Uiso calc R 1 . . H
C29 0.15971(16) 0.24215(18) 0.42079(14) 0.0386(5) Uani d . 1 . . C
H29 0.2060 0.2593 0.4715 0.048(7) Uiso calc R 1 . . H
C30 0.07611(15) 0.19829(18) 0.43013(13) 0.0363(5) Uani d . 1 . . C
C31 0.1233(2) 0.1793(3) 0.58484(17) 0.0767(11) Uani d . 1 . . C
H31A 0.1821 0.1482 0.5760 0.115 Uiso calc R 1 . . H
H31B 0.1000 0.1493 0.6331 0.115 Uiso calc R 1 . . H
H31C 0.1374 0.2447 0.5994 0.115 Uiso calc R 1 . . H
C32 -0.1370(2) 0.0952(3) 0.2976(2) 0.0832(12) Uani d . 1 . . C
H32A -0.1665 0.1455 0.2588 0.125 Uiso calc R 1 . . H
H32B -0.1875 0.0596 0.3174 0.125 Uiso calc R 1 . . H
H32C -0.1010 0.0543 0.2656 0.125 Uiso calc R 1 . . H
C33 0.00667(15) 0.17600(16) 0.35513(14) 0.0330(5) Uani d . 1 . . C
C34 0.02320(13) 0.19656(15) 0.27280(12) 0.0266(4) Uani d . 1 . . C
H34 -0.0247 0.1824 0.2222 0.032 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2A Zn O1A . . 87.17(6) yes
O2A Zn O1B . 3 87.24(6) yes
O1A Zn O1B . 3 156.69(6) yes
O2A Zn O2B . 3 156.84(6) yes
O1A Zn O2B . 3 89.17(7) yes
O1B Zn O2B 3 3 87.14(6) ?
O2A Zn N1 . . 106.20(6) yes
O1A Zn N1 . . 93.79(6) yes
O1B Zn N1 3 . 109.50(6) yes
O2B Zn N1 3 . 96.86(6) yes
O2A Zn Zn . 3 78.73(4) ?
O1A Zn Zn . 3 75.87(4) ?
O1B Zn Zn 3 3 80.85(4) ?
O2B Zn Zn 3 3 78.19(4) ?
N1 Zn Zn . 3 168.48(4) ?
C25 N1 C15 . . 118.31(16) ?
C25 N1 Zn . . 127.73(12) ?
C15 N1 Zn . . 113.80(12) ?
C1 O1A Zn . . 132.46(14) ?
C1 O1B Zn . 3 125.47(12) ?
C8 O2A Zn . . 128.39(12) ?
C8 O2B Zn . 3 128.57(13) ?
C19 O3 C20 . . 118.42(16) ?
C22 O4 C21 . . 116.69(16) ?
C30 O5 C31 . . 119.2(2) ?
C33 O6 C32 . . 117.54(19) ?
O1B C1 O1A . . 125.01(17) yes
O1B C1 C2 . . 117.92(16) ?
O1A C1 C2 . . 117.04(17) ?
C3 C2 C7 . . 118.95(17) ?
C3 C2 C1 . . 120.17(16) ?
C7 C2 C1 . . 120.77(17) ?
C4 C3 C2 . . 120.50(19) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
C5 C4 C3 . . 120.1(2) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 119.99(18) ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C5 C6 C7 . . 120.09(19) ?
C5 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C6 C7 C2 . . 120.37(19) ?
C6 C7 H7 . . 119.8 ?
C2 C7 H7 . . 119.8 ?
O2B C8 O2A . . 125.90(16) yes
O2B C8 C9 . . 117.73(17) ?
O2A C8 C9 . . 116.36(17) ?
C10 C9 C14 . . 119.18(19) ?
C10 C9 C8 . . 120.01(18) ?
C14 C9 C8 . . 120.81(19) ?
C9 C10 C11 . . 120.2(2) ?
C9 C10 H10 . . 119.9 ?
C11 C10 H10 . . 119.9 ?
C12 C11 C10 . . 120.1(3) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C13 . . 120.7(2) ?
C11 C12 H12 . . 119.6 ?
C13 C12 H12 . . 119.6 ?
C12 C13 C14 . . 119.8(3) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C9 C14 C13 . . 120.0(3) ?
C9 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C16 C15 N1 . . 123.15(16) ?
C16 C15 H15 . . 118.4 ?
N1 C15 H15 . . 118.4 ?
C15 C16 C17 . . 120.07(17) ?
C15 C16 H16 . . 120.0 ?
C17 C16 H16 . . 120.0 ?
C16 C17 C24 . . 117.22(17) ?
C16 C17 C18 . . 123.13(17) ?
C24 C17 C18 . . 119.65(16) ?
C19 C18 C17 . . 120.20(17) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
O3 C19 C18 . . 125.93(17) ?
O3 C19 C22 . . 114.04(17) ?
C18 C19 C22 . . 120.03(17) ?
O3 C20 H20A . . 109.5 ?
O3 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
O3 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O4 C21 H21A . . 109.5 ?
O4 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O4 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O4 C22 C23 . . 125.19(17) ?
O4 C22 C19 . . 114.55(17) ?
C23 C22 C19 . . 120.26(17) ?
C22 C23 C24 . . 120.63(17) ?
C22 C23 H23 . . 119.7 ?
C24 C23 H23 . . 119.7 ?
C17 C24 C25 . . 119.14(15) ?
C17 C24 C23 . . 119.18(17) ?
C25 C24 C23 . . 121.67(16) ?
N1 C25 C24 . . 122.03(16) ?
N1 C25 C26 . . 117.76(16) ?
C24 C25 C26 . . 120.15(15) ?
C25 C26 C27 . . 112.22(13) yes
C25 C26 H26B . . 109.2 ?
C27 C26 H26B . . 109.2 ?
C25 C26 H26A . . 109.2 ?
C27 C26 H26A . . 109.2 ?
H26B C26 H26A . . 107.9 ?
C28 C27 C34 . . 118.82(17) ?
C28 C27 C26 . . 121.72(17) ?
C34 C27 C26 . . 119.42(16) ?
C27 C28 C29 . . 120.3(2) ?
C27 C28 H28 . . 119.9 ?
C29 C28 H28 . . 119.9 ?
C30 C29 C28 . . 120.6(2) ?
C30 C29 H29 . . 119.7 ?
C28 C29 H29 . . 119.7 ?
O5 C30 C29 . . 125.3(2) ?
O5 C30 C33 . . 115.3(2) ?
C29 C30 C33 . . 119.42(18) ?
O5 C31 H31A . . 109.5 ?
O5 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
O5 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
O6 C32 H32A . . 109.5 ?
O6 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
O6 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
O6 C33 C34 . . 123.9(2) ?
O6 C33 C30 . . 116.14(18) ?
C34 C33 C30 . . 119.93(19) ?
C33 C34 C27 . . 120.88(19) ?
C33 C34 H34 . . 119.6 ?
C27 C34 H34 . . 119.6 ?
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
Zn O2A . 2.0404(12) yes
Zn O1A . 2.0470(13) yes
Zn O1B 3 2.0494(14) yes
Zn O2B 3 2.0562(13) yes
Zn N1 . 2.0812(16) yes
Zn Zn 3 3.0533(4) yes
N1 C25 . 1.337(2) ?
N1 C15 . 1.377(2) ?
O1A C1 . 1.257(2) ?
O1B C1 . 1.255(2) ?
O1B Zn 3 2.0494(14) ?
O2A C8 . 1.258(2) ?
O2B C8 . 1.252(2) ?
O2B Zn 3 2.0561(13) ?
O3 C19 . 1.351(2) ?
O3 C20 . 1.430(2) ?
O4 C22 . 1.354(2) ?
O4 C21 . 1.430(2) ?
O5 C30 . 1.372(2) ?
O5 C31 . 1.384(3) ?
O6 C33 . 1.376(3) ?
O6 C32 . 1.381(4) ?
C1 C2 . 1.501(2) ?
C2 C3 . 1.392(3) ?
C2 C7 . 1.396(2) ?
C3 C4 . 1.391(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.382(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.386(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.389(3) ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C8 C9 . 1.508(2) ?
C9 C10 . 1.388(3) ?
C9 C14 . 1.390(3) ?
C10 C11 . 1.395(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.363(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.377(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.396(3) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.360(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.412(3) ?
C16 H16 . 0.9500 ?
C17 C24 . 1.418(2) ?
C17 C18 . 1.419(3) ?
C18 C19 . 1.374(3) ?
C18 H18 . 0.9500 ?
C19 C22 . 1.440(3) ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 C23 . 1.361(3) ?
C23 C24 . 1.422(2) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.420(3) ?
C25 C26 . 1.510(2) ?
C26 C27 . 1.519(2) ?
C26 H26B . 0.9900 ?
C26 H26A . 0.9900 ?
C27 C28 . 1.382(3) ?
C27 C34 . 1.404(3) ?
C28 C29 . 1.402(3) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.377(3) ?
C29 H29 . 0.9500 ?
C30 C33 . 1.401(3) ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 C34 . 1.380(3) ?
C34 H34 . 0.9500 ?
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
C3 H3 O3 3_565 0.95 2.53 3.364(2) 147 yes
C4 H4 O4 3_565 0.95 2.68 3.312(2) 125 yes
C5 H5 O6 1_554 0.95 2.70 3.454(2) 137 yes
