#------------------------------------------------------------------------------
#$Date: 2023-02-01 10:31:56 +0200 (Wed, 01 Feb 2023) $
#$Revision: 280721 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106642.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8106642
loop_
_publ_author_name
'Zhang, Yanjie'
'Lou, Benyong'
'Huang, Yali'
'Zheng, Guocai'
'Lin, Qi'
_publ_section_title
;
 Crystal structure of
 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate methanol solvate,
 C37H35N1O10
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              681
_journal_page_last               683
_journal_paper_doi               10.1515/ncrs-2016-0412
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C21 H22 N O4, C15 H9 O5, C H4 O'
_chemical_formula_sum            'C37 H35 N O10'
_chemical_formula_weight         653.66
_chemical_name_systematic
; 
 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]
isoquinolin-7-ium  5,7-Dihydroxy-3-(4-hydroxyphenyl)
-4H-chromen-4-one methanol solvate 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                102.786(3)
_cell_angle_beta                 111.865(6)
_cell_angle_gamma                105.173(7)
_cell_formula_units_Z            2
_cell_length_a                   12.039(8)
_cell_length_b                   12.353(9)
_cell_length_c                   12.938(9)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5360
_cell_measurement_theta_min      2.7621
_cell_volume                     1610.6(19)
_computing_cell_refinement       'CrystalClear '
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear '
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17459
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9806
_exptl_absorpt_correction_T_min  0.9617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0567
_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)+(0.0559P)²+0.2129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                4463
_reflns_number_total             7338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0412_suppl.cif
_cod_data_source_block           lou
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.19705(15) 0.41866(12) -0.04936(11) 0.0497(4) Uani 1 1 d . . .
O2 O 0.16415(16) 0.11830(13) 0.04068(13) 0.0571(4) Uani 1 1 d . . .
O3 O 0.10360(15) -0.00479(12) -0.17636(13) 0.0508(4) Uani 1 1 d . . .
O4 O 0.08866(14) 0.20298(13) -0.44399(11) 0.0520(4) Uani 1 1 d . . .
O5 O 0.24153(17) 0.39868(16) 0.55828(12) 0.0626(4) Uani 1 1 d . . .
O6 O 0.20665(14) -0.22059(13) -0.08053(13) 0.0586(4) Uani 1 1 d . . .
O7 O 0.38751(17) -0.25844(16) -0.14829(14) 0.0730(5) Uani 1 1 d . . .
O8 O 0.56395(14) 0.32428(13) 0.81085(13) 0.0576(4) Uani 1 1 d . . .
O9 O 0.75132(13) 0.32190(13) 0.76184(13) 0.0611(4) Uani 1 1 d . . .
O10 O -0.15321(19) 0.2125(2) -0.53819(18) 0.0884(6) Uani 1 1 d . . .
N1 N 0.31940(16) 0.00540(15) 0.25674(15) 0.0459(4) Uani 1 1 d . . .
C1 C 0.2090(2) 0.42017(18) 0.05954(17) 0.0449(5) Uani 1 1 d . . .
H1 H 0.2264 0.4932 0.1141 0.054 Uiso 1 1 calc R . .
C2 C 0.19792(18) 0.32621(16) 0.09530(16) 0.0377(4) Uani 1 1 d . . .
C3 C 0.16968(18) 0.20967(17) 0.01147(16) 0.0382(4) Uani 1 1 d . . .
C4 C 0.11751(17) 0.09892(16) -0.19870(16) 0.0366(4) Uani 1 1 d . . .
C5 C 0.09717(18) 0.09813(17) -0.31065(16) 0.0398(4) Uani 1 1 d . . .
H5 H 0.0749 0.0265 -0.3699 0.048 Uiso 1 1 calc R . .
C6 C 0.10948(18) 0.20442(18) -0.33766(16) 0.0399(5) Uani 1 1 d . . .
C7 C 0.14537(19) 0.31216(18) -0.24516(17) 0.0418(5) Uani 1 1 d . . .
H7 H 0.1559 0.3837 -0.2596 0.050 Uiso 1 1 calc R . .
C8 C 0.16454(18) 0.31098(16) -0.13445(16) 0.0366(4) Uani 1 1 d . . .
C9 C 0.15081(17) 0.20653(16) -0.10553(15) 0.0344(4) Uani 1 1 d . . .
C10 C 0.21225(19) 0.34236(17) 0.21779(16) 0.0384(4) Uani 1 1 d . . .
C11 C 0.3143(2) 0.43618(19) 0.31671(17) 0.0510(5) Uani 1 1 d . . .
H11 H 0.3783 0.4877 0.3071 0.061 Uiso 1 1 calc R . .
C12 C 0.3234(2) 0.4552(2) 0.42972(18) 0.0548(6) Uani 1 1 d . . .
H12 H 0.3924 0.5193 0.4946 0.066 Uiso 1 1 calc R . .
C13 C 0.1180(2) 0.26720(17) 0.23567(17) 0.0421(5) Uani 1 1 d . . .
H13 H 0.0481 0.2038 0.1706 0.051 Uiso 1 1 calc R . .
C14 C 0.1260(2) 0.28476(18) 0.34761(17) 0.0445(5) Uani 1 1 d . . .
H14 H 0.0619 0.2335 0.3573 0.053 Uiso 1 1 calc R . .
C15 C 0.2296(2) 0.37864(18) 0.44597(17) 0.0455(5) Uani 1 1 d . . .
C16 C 0.1529(3) -0.3471(2) -0.1092(3) 0.0916(10) Uani 1 1 d . . .
H16A H 0.1697 -0.3641 -0.0372 0.137 Uiso 1 1 calc R . .
H16B H 0.1916 -0.3854 -0.1509 0.137 Uiso 1 1 calc R . .
H16C H 0.0611 -0.3770 -0.1588 0.137 Uiso 1 1 calc R . .
C17 C 0.4771(3) -0.2955(3) -0.1794(2) 0.0863(9) Uani 1 1 d . . .
H17A H 0.5202 -0.3285 -0.1234 0.130 Uiso 1 1 calc R . .
H17B H 0.5398 -0.2276 -0.1776 0.130 Uiso 1 1 calc R . .
H17C H 0.4315 -0.3553 -0.2580 0.130 Uiso 1 1 calc R . .
C18 C 0.4303(2) -0.18132(19) -0.03613(19) 0.0529(6) Uani 1 1 d . . .
C19 C 0.3368(2) -0.16566(18) -0.00399(19) 0.0488(5) Uani 1 1 d . . .
C20 C 0.3753(2) -0.08678(18) 0.11117(18) 0.0445(5) Uani 1 1 d . . .
C21 C 0.5622(2) -0.1159(2) 0.04518(19) 0.0541(6) Uani 1 1 d . . .
H21 H 0.6245 -0.1246 0.0217 0.065 Uiso 1 1 calc R . .
C22 C 0.6011(2) -0.04013(19) 0.15723(19) 0.0516(5) Uani 1 1 d . . .
H22 H 0.6889 0.0012 0.2091 0.062 Uiso 1 1 calc R . .
C23 C 0.50826(19) -0.02451(17) 0.19458(18) 0.0436(5) Uani 1 1 d . . .
C24 C 0.54026(19) 0.04635(17) 0.31044(18) 0.0437(5) Uani 1 1 d . . .
H24 H 0.6270 0.0849 0.3662 0.052 Uiso 1 1 calc R . .
C25 C 0.2847(2) -0.06515(18) 0.14712(19) 0.0474(5) Uani 1 1 d . . .
H25 H 0.1974 -0.1013 0.0926 0.057 Uiso 1 1 calc R . .
C26 C 0.44834(18) 0.06076(17) 0.34425(18) 0.0416(5) Uani 1 1 d . . .
C27 C 0.47484(18) 0.12917(16) 0.46515(17) 0.0405(5) Uani 1 1 d . . .
C28 C 0.37452(19) 0.12398(17) 0.49562(19) 0.0446(5) Uani 1 1 d . . .
C29 C 0.2379(2) 0.0440(2) 0.4047(2) 0.0557(6) Uani 1 1 d . . .
H29A H 0.2194 -0.0358 0.4088 0.067 Uiso 1 1 calc R . .
H29B H 0.1784 0.0752 0.4223 0.067 Uiso 1 1 calc R . .
C30 C 0.2183(2) 0.0369(2) 0.2818(2) 0.0608(6) Uani 1 1 d . . .
H30A H 0.1336 -0.0232 0.2239 0.073 Uiso 1 1 calc R . .
H30B H 0.2212 0.1136 0.2735 0.073 Uiso 1 1 calc R . .
C31 C 0.4021(2) 0.18956(18) 0.61024(19) 0.0472(5) Uani 1 1 d . . .
H31 H 0.3345 0.1881 0.6291 0.057 Uiso 1 1 calc R . .
C32 C 0.60373(19) 0.19681(17) 0.55377(18) 0.0454(5) Uani 1 1 d . . .
H32 H 0.6714 0.2008 0.5345 0.054 Uiso 1 1 calc R . .
C33 C 0.62982(19) 0.25668(17) 0.66815(19) 0.0449(5) Uani 1 1 d . . .
C34 C 0.5277(2) 0.25674(17) 0.69648(19) 0.0450(5) Uani 1 1 d . . .
C35 C 0.4659(2) 0.3534(2) 0.8348(2) 0.0679(7) Uani 1 1 d . . .
H35A H 0.4031 0.2820 0.8277 0.102 Uiso 1 1 calc R . .
H35B H 0.4242 0.3868 0.7786 0.102 Uiso 1 1 calc R . .
H35C H 0.5050 0.4108 0.9141 0.102 Uiso 1 1 calc R . .
C36 C 0.8588(2) 0.3396(3) 0.7370(2) 0.0913(10) Uani 1 1 d . . .
H36A H 0.8512 0.3816 0.6822 0.137 Uiso 1 1 calc R . .
H36B H 0.8604 0.2631 0.7025 0.137 Uiso 1 1 calc R . .
H36C H 0.9373 0.3858 0.8097 0.137 Uiso 1 1 calc R . .
C37 C -0.1391(4) 0.3170(4) -0.5668(3) 0.1244(14) Uani 1 1 d . . .
H37A H -0.2060 0.3444 -0.5642 0.187 Uiso 1 1 calc R . .
H37B H -0.1456 0.2997 -0.6454 0.187 Uiso 1 1 calc R . .
H37C H -0.0560 0.3783 -0.5102 0.187 Uiso 1 1 calc R . .
H3 H 0.124(3) 0.025(2) -0.092(2) 0.088(9) Uiso 1 1 d . . .
H10 H -0.069(3) 0.205(3) -0.513(3) 0.117(11) Uiso 1 1 d . . .
H5A H 0.179(3) 0.324(3) 0.555(3) 0.111(11) Uiso 1 1 d . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 O1 C8 118.70(15) . .
C4 O3 H3 100.3(15) . .
C15 O5 H5A 106.6(17) . .
C19 O6 C16 115.15(17) . .
C18 O7 C17 119.14(19) . .
C34 O8 C35 116.85(18) . .
C33 O9 C36 117.87(18) . .
C37 O10 H10 106.5(19) . .
C25 N1 C26 122.29(17) . .
C25 N1 C30 118.10(18) . .
C26 N1 C30 119.23(18) . .
C2 C1 O1 125.83(17) . .
C2 C1 H1 117.1 . .
O1 C1 H1 117.1 . .
C1 C2 C3 118.58(17) . .
C1 C2 C10 119.31(17) . .
C3 C2 C10 122.10(16) . .
O2 C3 C9 122.11(17) . .
O2 C3 C2 122.17(17) . .
C9 C3 C2 115.71(17) . .
O3 C4 C5 119.65(17) . .
O3 C4 C9 119.08(17) . .
C5 C4 C9 121.26(17) . .
C4 C5 C6 121.26(17) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
O4 C6 C7 121.02(18) . .
O4 C6 C5 121.05(17) . .
C7 C6 C5 117.93(17) . .
C8 C7 C6 119.93(18) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 O1 116.78(17) . .
C7 C8 C9 123.43(17) . .
O1 C8 C9 119.79(16) . .
C8 C9 C4 116.17(16) . .
C8 C9 C3 121.27(16) . .
C4 C9 C3 122.56(17) . .
C11 C10 C13 117.54(18) . .
C11 C10 C2 121.73(18) . .
C13 C10 C2 120.61(17) . .
C10 C11 C12 121.6(2) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C15 C12 C11 120.0(2) . .
C15 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C14 C13 C10 121.43(19) . .
C14 C13 H13 119.3 . .
C10 C13 H13 119.3 . .
C13 C14 C15 120.28(19) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
O5 C15 C12 118.79(19) . .
O5 C15 C14 122.10(19) . .
C12 C15 C14 119.11(18) . .
O6 C16 H16A 109.5 . .
O6 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O6 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O7 C17 H17A 109.5 . .
O7 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O7 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O7 C18 C19 116.6(2) . .
O7 C18 C21 123.8(2) . .
C19 C18 C21 119.5(2) . .
O6 C19 C18 123.0(2) . .
O6 C19 C20 117.72(19) . .
C18 C19 C20 119.2(2) . .
C25 C20 C19 121.5(2) . .
C25 C20 C23 117.36(19) . .
C19 C20 C23 121.08(19) . .
C22 C21 C18 122.0(2) . .
C22 C21 H21 119.0 . .
C18 C21 H21 119.0 . .
C21 C22 C23 120.0(2) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 123.54(19) . .
C24 C23 C20 118.42(18) . .
C22 C23 C20 118.0(2) . .
C26 C24 C23 122.42(19) . .
C26 C24 H24 118.8 . .
C23 C24 H24 118.8 . .
N1 C25 C20 122.11(19) . .
N1 C25 H25 118.9 . .
C20 C25 H25 118.9 . .
C24 C26 N1 117.11(19) . .
C24 C26 C27 125.16(18) . .
N1 C26 C27 117.73(17) . .
C28 C27 C32 119.00(19) . .
C28 C27 C26 120.95(18) . .
C32 C27 C26 119.98(17) . .
C31 C28 C27 119.82(19) . .
C31 C28 C29 120.78(18) . .
C27 C28 C29 119.37(19) . .
C30 C29 C28 110.80(18) . .
C30 C29 H29A 109.5 . .
C28 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
N1 C30 C29 111.41(18) . .
N1 C30 H30A 109.3 . .
C29 C30 H30A 109.3 . .
N1 C30 H30B 109.3 . .
C29 C30 H30B 109.3 . .
H30A C30 H30B 108.0 . .
C34 C31 C28 121.23(18) . .
C34 C31 H31 119.4 . .
C28 C31 H31 119.4 . .
C33 C32 C27 120.48(18) . .
C33 C32 H32 119.8 . .
C27 C32 H32 119.8 . .
C32 C33 O9 125.30(18) . .
C32 C33 C34 120.10(19) . .
O9 C33 C34 114.58(18) . .
O8 C34 C31 125.38(18) . .
O8 C34 C33 115.43(18) . .
C31 C34 C33 119.18(19) . .
O8 C35 H35A 109.5 . .
O8 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O8 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O9 C36 H36A 109.5 . .
O9 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O9 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O10 C37 H37A 109.5 . .
O10 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O10 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_distance
_geom_bond_site_symmetry_2
O1 C1 1.357(2) .
O1 C8 1.376(2) .
O2 C3 1.261(2) .
O3 C4 1.357(2) .
O3 H3 0.98(3) .
O4 C6 1.298(2) .
O5 C15 1.364(2) .
O5 H5A 1.01(3) .
O6 C19 1.374(3) .
O6 C16 1.426(3) .
O7 C18 1.361(3) .
O7 C17 1.426(3) .
O8 C34 1.363(2) .
O8 C35 1.436(3) .
O9 C33 1.374(2) .
O9 C36 1.420(3) .
O10 C37 1.405(4) .
O10 H10 0.98(3) .
N1 C25 1.329(3) .
N1 C26 1.397(3) .
N1 C30 1.491(3) .
C1 C2 1.335(3) .
C1 H1 0.9300 .
C2 C3 1.464(3) .
C2 C10 1.490(3) .
C3 C9 1.435(3) .
C4 C5 1.373(3) .
C4 C9 1.426(3) .
C5 C6 1.417(3) .
C5 H5 0.9300 .
C6 C7 1.414(3) .
C7 C8 1.367(3) .
C7 H7 0.9300 .
C8 C9 1.407(3) .
C10 C11 1.385(3) .
C10 C13 1.394(3) .
C11 C12 1.386(3) .
C11 H11 0.9300 .
C12 C15 1.385(3) .
C12 H12 0.9300 .
C13 C14 1.378(3) .
C13 H13 0.9300 .
C14 C15 1.388(3) .
C14 H14 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.380(3) .
C18 C21 1.410(3) .
C19 C20 1.411(3) .
C20 C25 1.397(3) .
C20 C23 1.422(3) .
C21 C22 1.364(3) .
C21 H21 0.9300 .
C22 C23 1.413(3) .
C22 H22 0.9300 .
C23 C24 1.405(3) .
C24 C26 1.370(3) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.471(3) .
C27 C28 1.394(3) .
C27 C32 1.412(3) .
C28 C31 1.388(3) .
C28 C29 1.503(3) .
C29 C30 1.497(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C34 1.377(3) .
C31 H31 0.9300 .
C32 C33 1.372(3) .
C32 H32 0.9300 .
C33 C34 1.408(3) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
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_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.98(3) 1.65(3) 2.595(3) 160(2) .
O10 H10 O4 0.98(3) 1.78(4) 2.753(3) 171(3) .
O5 H5A O4 1.01(3) 1.61(3) 2.614(3) 176(3) 1_556
