#------------------------------------------------------------------------------
#$Date: 2023-02-08 11:57:05 +0200 (Wed, 08 Feb 2023) $
#$Revision: 280819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106718.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_8106718
loop_
_publ_author_name
'Lou, Benyong'
'Huang, Yali'
'Zheng, Guocai'
'Lin, Qi'
_publ_section_title
;
 Crystal structure of
 5,6-Dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]chinolizinium
 3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate - methanol - water (1/1/1),
 C36H33NO10
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              913
_journal_page_last               915
_journal_paper_doi               10.1515/ncrs-2017-0077
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C15 H9 O4, C20 H18 N O4, H2 O, C H4 O'
_chemical_formula_sum            'C36 H33 N O10'
_chemical_formula_weight         639.63
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.218(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.113(7)
_cell_length_b                   17.883(9)
_cell_length_c                   12.724(7)
_cell_measurement_reflns_used    7250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5281
_cell_measurement_theta_min      2.5980
_cell_volume                     3050(3)
_computing_cell_refinement       'CrystalClear '
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear '
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_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 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23917
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0788
_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)+(0.0728P)²+0.7168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                4866
_reflns_number_total             6962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0077_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_H-M      'P 2(1)/c'
_cod_database_code               8106718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.42164(12) 0.24512(12) 0.20957(14) 0.0518(5) Uani 1 1 d . . .
O2 O 0.30277(13) 0.17352(12) 0.44727(15) 0.0570(5) Uani 1 1 d . . .
O3 O 0.75058(12) 0.23520(12) 0.45429(16) 0.0564(5) Uani 1 1 d . . .
O4 O -0.13952(12) 0.26680(13) 0.15280(17) 0.0621(6) Uani 1 1 d . . .
H4A H -0.1756 0.2696 0.0810 0.092(12) Uiso 1 1 d R . .
C1 C 0.32108(17) 0.24258(16) 0.1913(2) 0.0454(6) Uani 1 1 d . . .
H1 H 0.2791 0.2579 0.1206 0.055 Uiso 1 1 calc R . .
C2 C 0.27671(16) 0.22034(14) 0.2648(2) 0.0385(5) Uani 1 1 d . . .
C3 C 0.33839(17) 0.19745(14) 0.3758(2) 0.0403(6) Uani 1 1 d . . .
C4 C 0.51573(17) 0.19190(14) 0.5023(2) 0.0417(6) Uani 1 1 d . . .
H4 H 0.4927 0.1755 0.5610 0.050 Uiso 1 1 calc R . .
C5 C 0.61596(17) 0.20205(15) 0.5215(2) 0.0427(6) Uani 1 1 d . . .
H5 H 0.6608 0.1930 0.5935 0.051 Uiso 1 1 calc R . .
C6 C 0.65442(17) 0.22584(15) 0.4359(2) 0.0442(6) Uani 1 1 d . . .
C7 C 0.58559(18) 0.23823(16) 0.3308(2) 0.0487(7) Uani 1 1 d . . .
H7 H 0.6082 0.2531 0.2711 0.058 Uiso 1 1 calc R . .
C8 C 0.48414(17) 0.22872(15) 0.3143(2) 0.0419(6) Uani 1 1 d . . .
C9 C 0.44612(17) 0.20522(14) 0.3973(2) 0.0384(5) Uani 1 1 d . . .
C10 C 0.16589(16) 0.22497(14) 0.2352(2) 0.0389(5) Uani 1 1 d . . .
C11 C 0.12332(18) 0.25365(17) 0.3116(2) 0.0488(7) Uani 1 1 d . . .
H11 H 0.1645 0.2650 0.3845 0.059 Uiso 1 1 calc R . .
C12 C 0.02116(18) 0.26590(18) 0.2825(2) 0.0534(7) Uani 1 1 d . . .
H12 H -0.0065 0.2851 0.3361 0.064 Uiso 1 1 calc R . .
C13 C 0.10216(17) 0.20658(15) 0.1306(2) 0.0437(6) Uani 1 1 d . . .
H13 H 0.1293 0.1852 0.0779 0.052 Uiso 1 1 calc R . .
C14 C -0.00044(18) 0.21871(15) 0.1013(2) 0.0467(6) Uani 1 1 d . . .
H14 H -0.0424 0.2051 0.0297 0.056 Uiso 1 1 calc R . .
C15 C -0.04115(17) 0.25072(16) 0.1767(2) 0.0447(6) Uani 1 1 d . . .
O5 O 0.50105(17) 0.09294(15) 0.9663(2) 0.0802(7) Uani 1 1 d . . .
O6 O 0.33972(16) 0.11788(14) 0.96651(18) 0.0722(6) Uani 1 1 d . . .
O7 O 0.01155(19) 0.01491(17) 0.1700(2) 0.0910(8) Uani 1 1 d . . .
O8 O -0.17746(16) 0.07326(14) 0.12883(19) 0.0785(7) Uani 1 1 d . . .
N1 N 0.20919(16) 0.01588(13) 0.48295(19) 0.0487(6) Uani 1 1 d . . .
C16 C 0.4423(3) 0.1162(2) 1.0327(3) 0.0743(9) Uani 1 1 d . . .
H16A H 0.4635 0.1666 1.0633 0.089 Uiso 1 1 calc R . .
H16B H 0.4514 0.0811 1.0952 0.089 Uiso 1 1 calc R . .
C17 C 0.4351(2) 0.07959(17) 0.8632(3) 0.0584(8) Uani 1 1 d . . .
C18 C 0.3385(2) 0.09456(16) 0.8629(2) 0.0530(7) Uani 1 1 d . . .
C19 C 0.2587(2) 0.08551(15) 0.7707(2) 0.0500(7) Uani 1 1 d . . .
H19 H 0.1929 0.0956 0.7715 0.060 Uiso 1 1 calc R . .
C20 C 0.4557(2) 0.05488(18) 0.7716(3) 0.0606(8) Uani 1 1 d . . .
H20 H 0.5222 0.0453 0.7728 0.073 Uiso 1 1 calc R . .
C21 C 0.37492(19) 0.04414(16) 0.6754(2) 0.0497(7) Uani 1 1 d . . .
C22 C 0.27708(18) 0.06057(14) 0.6739(2) 0.0453(6) Uani 1 1 d . . .
C25 C 0.19456(18) 0.05670(14) 0.5696(2) 0.0441(6) Uani 1 1 d . . .
C23 C 0.3903(2) 0.01558(19) 0.5707(3) 0.0604(8) Uani 1 1 d . . .
H23A H 0.3999 0.0583 0.5256 0.073 Uiso 1 1 calc R . .
H23B H 0.4511 -0.0158 0.5893 0.073 Uiso 1 1 calc R . .
C24 C 0.3019(2) -0.02963(17) 0.5053(3) 0.0588(8) Uani 1 1 d . . .
H24A H 0.3110 -0.0454 0.4345 0.071 Uiso 1 1 calc R . .
H24B H 0.2963 -0.0751 0.5473 0.071 Uiso 1 1 calc R . .
C27 C 0.1423(2) 0.01343(18) 0.3836(2) 0.0581(8) Uani 1 1 d . . .
H27 H 0.1577 -0.0134 0.3265 0.070 Uiso 1 1 calc R . .
C28 C 0.0496(2) 0.04898(16) 0.3595(2) 0.0520(7) Uani 1 1 d . . .
C29 C 0.02849(18) 0.08746(14) 0.4468(2) 0.0457(6) Uani 1 1 d . . .
C26 C 0.10367(18) 0.09205(15) 0.5499(2) 0.0465(6) Uani 1 1 d . . .
H26 H 0.0915 0.1203 0.6075 0.056 Uiso 1 1 calc R . .
C30 C -0.06731(19) 0.12009(16) 0.4241(3) 0.0525(7) Uani 1 1 d . . .
H30 H -0.0842 0.1459 0.4810 0.063 Uiso 1 1 calc R . .
C31 C -0.13543(19) 0.11472(16) 0.3212(2) 0.0537(7) Uani 1 1 d . . .
H31 H -0.1994 0.1366 0.3081 0.064 Uiso 1 1 calc R . .
C32 C -0.1137(2) 0.07769(17) 0.2339(3) 0.0568(7) Uani 1 1 d . . .
C33 C -0.0209(2) 0.04545(19) 0.2525(3) 0.0625(8) Uani 1 1 d . . .
C34 C -0.0362(4) -0.0445(3) 0.1151(6) 0.150(3) Uani 1 1 d . . .
H34A H -0.0443 -0.0819 0.1679 0.225 Uiso 1 1 calc R . .
H34B H 0.0024 -0.0659 0.0705 0.225 Uiso 1 1 calc R . .
H34C H -0.1020 -0.0292 0.0665 0.225 Uiso 1 1 calc R . .
C35 C -0.2759(2) 0.1020(2) 0.1055(3) 0.0816(11) Uani 1 1 d . . .
H35A H -0.3108 0.0747 0.1491 0.122 Uiso 1 1 calc R . .
H35B H -0.3119 0.0958 0.0265 0.122 Uiso 1 1 calc R . .
H35C H -0.2727 0.1552 0.1247 0.122 Uiso 1 1 calc R . .
O10 O 0.6935(2) 0.46124(16) 0.2547(2) 0.0876(8) Uani 1 1 d . . .
H10A H 0.7412 0.4202 0.2838 0.124(17) Uiso 1 1 d R . .
C36 C 0.7298(4) 0.5193(3) 0.3286(5) 0.1184(17) Uani 1 1 d . . .
H36A H 0.7997 0.5289 0.3346 0.178 Uiso 1 1 calc R . .
H36B H 0.7250 0.5056 0.4013 0.178 Uiso 1 1 calc R . .
H36C H 0.6902 0.5645 0.3019 0.178 Uiso 1 1 calc R . .
O9 O 0.80292(17) 0.33679(14) 0.3239(2) 0.0793(7) Uani 1 1 d . . .
H9A H 0.7806 0.3006 0.3601 0.129(18) Uiso 1 1 d R . .
H9B H 0.8171 0.3167 0.2698 0.096(14) Uiso 1 1 d R . .
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 118.27(19) . .
C15 O4 H4A 117.1 . .
C2 C1 O1 125.4(2) . .
C2 C1 H1 117.3 . .
O1 C1 H1 117.3 . .
C1 C2 C3 119.3(2) . .
C1 C2 C10 119.3(2) . .
C3 C2 C10 121.2(2) . .
O2 C3 C9 122.0(2) . .
O2 C3 C2 123.1(2) . .
C9 C3 C2 115.0(2) . .
C5 C4 C9 121.5(2) . .
C5 C4 H4 119.3 . .
C9 C4 H4 119.3 . .
C4 C5 C6 121.4(2) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
O3 C6 C7 121.2(2) . .
O3 C6 C5 121.4(2) . .
C7 C6 C5 117.4(2) . .
C8 C7 C6 119.9(2) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
O1 C8 C7 115.9(2) . .
O1 C8 C9 121.0(2) . .
C7 C8 C9 123.0(2) . .
C8 C9 C4 116.8(2) . .
C8 C9 C3 120.8(2) . .
C4 C9 C3 122.4(2) . .
C11 C10 C13 117.6(2) . .
C11 C10 C2 119.4(2) . .
C13 C10 C2 122.8(2) . .
C12 C11 C10 120.7(2) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C15 C12 C11 121.3(2) . .
C15 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C10 C13 C14 121.7(2) . .
C10 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C15 C14 C13 119.9(2) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
O4 C15 C12 118.1(2) . .
O4 C15 C14 123.3(2) . .
C12 C15 C14 118.6(2) . .
C17 O5 C16 105.8(2) . .
C18 O6 C16 105.4(2) . .
C34 O7 C33 118.7(3) . .
C32 O8 C35 119.2(3) . .
C27 N1 C25 122.5(2) . .
C27 N1 C24 119.1(2) . .
C25 N1 C24 118.3(2) . .
O5 C16 O6 109.2(3) . .
O5 C16 H16A 109.8 . .
O6 C16 H16A 109.8 . .
O5 C16 H16B 109.8 . .
O6 C16 H16B 109.8 . .
H16A C16 H16B 108.3 . .
C20 C17 O5 127.8(3) . .
C20 C17 C18 122.2(3) . .
O5 C17 C18 110.0(3) . .
C19 C18 O6 128.4(3) . .
C19 C18 C17 121.9(3) . .
O6 C18 C17 109.7(3) . .
C18 C19 C22 117.6(2) . .
C18 C19 H19 121.2 . .
C22 C19 H19 121.2 . .
C17 C20 C21 117.4(3) . .
C17 C20 H20 121.3 . .
C21 C20 H20 121.3 . .
C20 C21 C22 120.7(3) . .
C20 C21 C23 121.1(2) . .
C22 C21 C23 118.1(2) . .
C21 C22 C19 120.1(3) . .
C21 C22 C25 120.1(2) . .
C19 C22 C25 119.6(2) . .
C26 C25 N1 117.1(2) . .
C26 C25 C22 124.9(2) . .
N1 C25 C22 117.9(2) . .
C24 C23 C21 110.4(2) . .
C24 C23 H23A 109.6 . .
C21 C23 H23A 109.6 . .
C24 C23 H23B 109.6 . .
C21 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
N1 C24 C23 109.8(2) . .
N1 C24 H24A 109.7 . .
C23 C24 H24A 109.7 . .
N1 C24 H24B 109.7 . .
C23 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
N1 C27 C28 122.2(3) . .
N1 C27 H27 118.9 . .
C28 C27 H27 118.9 . .
C27 C28 C33 121.2(3) . .
C27 C28 C29 117.4(3) . .
C33 C28 C29 121.4(2) . .
C26 C29 C28 118.5(2) . .
C26 C29 C30 124.0(2) . .
C28 C29 C30 117.5(3) . .
C25 C26 C29 122.0(2) . .
C25 C26 H26 119.0 . .
C29 C26 H26 119.0 . .
C31 C30 C29 120.6(3) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C32 121.9(3) . .
C30 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
O8 C32 C33 116.4(3) . .
O8 C32 C31 124.2(3) . .
C33 C32 C31 119.4(3) . .
O7 C33 C32 123.8(3) . .
O7 C33 C28 116.7(3) . .
C32 C33 C28 119.3(3) . .
O7 C34 H34A 109.5 . .
O7 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O7 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
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 . .
C36 O10 H10A 103.9 . .
O10 C36 H36A 109.5 . .
O10 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O10 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
H9A O9 H9B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.365(3) .
O1 C8 1.380(3) .
O2 C3 1.244(3) .
O3 C6 1.314(3) .
O4 C15 1.356(3) .
O4 H4A 0.8972 .
C1 C2 1.338(3) .
C1 H1 0.9500 .
C2 C3 1.467(3) .
C2 C10 1.492(3) .
C3 C9 1.465(3) .
C4 C5 1.370(3) .
C4 C9 1.409(3) .
C4 H4 0.9500 .
C5 C6 1.426(4) .
C5 H5 0.9500 .
C6 C7 1.403(4) .
C7 C8 1.391(3) .
C7 H7 0.9500 .
C8 C9 1.391(3) .
C10 C11 1.391(4) .
C10 C13 1.392(3) .
C11 C12 1.389(3) .
C11 H11 0.9500 .
C12 C15 1.385(4) .
C12 H12 0.9500 .
C13 C14 1.395(3) .
C13 H13 0.9500 .
C14 C15 1.387(4) .
C14 H14 0.9500 .
O5 C17 1.371(4) .
O5 C16 1.419(4) .
O6 C18 1.378(4) .
O6 C16 1.429(4) .
O7 C34 1.333(5) .
O7 C33 1.381(4) .
O8 C32 1.361(4) .
O8 C35 1.422(4) .
N1 C27 1.321(4) .
N1 C25 1.391(3) .
N1 C24 1.491(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C20 1.360(4) .
C17 C18 1.388(4) .
C18 C19 1.358(4) .
C19 C22 1.409(4) .
C19 H19 0.9500 .
C20 C21 1.401(4) .
C20 H20 0.9500 .
C21 C22 1.406(3) .
C21 C23 1.505(4) .
C22 C25 1.468(4) .
C25 C26 1.381(3) .
C23 C24 1.501(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C27 C28 1.400(4) .
C27 H27 0.9500 .
C28 C33 1.414(4) .
C28 C29 1.415(4) .
C29 C26 1.408(4) .
C29 C30 1.417(3) .
C26 H26 0.9500 .
C30 C31 1.364(4) .
C30 H30 0.9500 .
C31 C32 1.408(4) .
C31 H31 0.9500 .
C32 C33 1.382(4) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
O10 C36 1.387(5) .
O10 H10A 0.9856 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
O9 H9A 0.9061 .
O9 H9B 0.8531 .
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
O9 H9A O3 0.91 1.82 2.714(3) 170.0 .
O10 H10A O9 0.99 1.72 2.695(4) 168.0 .
O4 H4A O3 0.90 1.63 2.517(3) 172.2 4_465
O9 H9B O4 0.85 1.99 2.841(3) 175.2 1_655
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C8 O1 C1 C2 -4.9(4) . . . .
O1 C1 C2 C3 1.1(4) . . . .
O1 C1 C2 C10 176.3(2) . . . .
C1 C2 C3 O2 -177.3(3) . . . .
C10 C2 C3 O2 7.5(4) . . . .
C1 C2 C3 C9 3.1(4) . . . .
C10 C2 C3 C9 -172.1(2) . . . .
C9 C4 C5 C6 -0.6(4) . . . .
C4 C5 C6 O3 -179.7(2) . . . .
C4 C5 C6 C7 -0.2(4) . . . .
O3 C6 C7 C8 -179.2(3) . . . .
C5 C6 C7 C8 1.3(4) . . . .
C1 O1 C8 C7 -174.8(2) . . . .
C1 O1 C8 C9 4.3(4) . . . .
C6 C7 C8 O1 177.4(2) . . . .
C6 C7 C8 C9 -1.7(4) . . . .
O1 C8 C9 C4 -178.2(2) . . . .
C7 C8 C9 C4 0.8(4) . . . .
O1 C8 C9 C3 -0.2(4) . . . .
C7 C8 C9 C3 178.9(2) . . . .
C5 C4 C9 C8 0.3(4) . . . .
C5 C4 C9 C3 -177.7(2) . . . .
O2 C3 C9 C8 176.9(2) . . . .
C2 C3 C9 C8 -3.5(4) . . . .
O2 C3 C9 C4 -5.2(4) . . . .
C2 C3 C9 C4 174.5(2) . . . .
C1 C2 C10 C11 -135.0(3) . . . .
C3 C2 C10 C11 40.2(4) . . . .
C1 C2 C10 C13 40.4(4) . . . .
C3 C2 C10 C13 -144.5(3) . . . .
C13 C10 C11 C12 -2.4(4) . . . .
C2 C10 C11 C12 173.3(3) . . . .
C10 C11 C12 C15 -0.6(5) . . . .
C11 C10 C13 C14 2.3(4) . . . .
C2 C10 C13 C14 -173.2(2) . . . .
C10 C13 C14 C15 0.8(4) . . . .
C11 C12 C15 O4 -177.4(3) . . . .
C11 C12 C15 C14 3.7(4) . . . .
C13 C14 C15 O4 177.4(2) . . . .
C13 C14 C15 C12 -3.8(4) . . . .
C17 O5 C16 O6 -1.1(4) . . . .
C18 O6 C16 O5 0.9(3) . . . .
C16 O5 C17 C20 -178.8(3) . . . .
C16 O5 C17 C18 0.8(4) . . . .
C16 O6 C18 C19 179.0(3) . . . .
C16 O6 C18 C17 -0.5(3) . . . .
C20 C17 C18 C19 -0.1(5) . . . .
O5 C17 C18 C19 -179.7(3) . . . .
C20 C17 C18 O6 179.4(3) . . . .
O5 C17 C18 O6 -0.2(4) . . . .
O6 C18 C19 C22 -179.8(3) . . . .
C17 C18 C19 C22 -0.4(4) . . . .
O5 C17 C20 C21 178.9(3) . . . .
C18 C17 C20 C21 -0.6(5) . . . .
C17 C20 C21 C22 1.8(4) . . . .
C17 C20 C21 C23 -178.9(3) . . . .
C20 C21 C22 C19 -2.4(4) . . . .
C23 C21 C22 C19 178.3(3) . . . .
C20 C21 C22 C25 173.5(3) . . . .
C23 C21 C22 C25 -5.9(4) . . . .
C18 C19 C22 C21 1.6(4) . . . .
C18 C19 C22 C25 -174.3(2) . . . .
C27 N1 C25 C26 3.5(4) . . . .
C24 N1 C25 C26 -173.4(2) . . . .
C27 N1 C25 C22 -175.0(3) . . . .
C24 N1 C25 C22 8.0(3) . . . .
C21 C22 C25 C26 -159.3(3) . . . .
C19 C22 C25 C26 16.6(4) . . . .
C21 C22 C25 N1 19.1(4) . . . .
C19 C22 C25 N1 -165.0(2) . . . .
C20 C21 C23 C24 148.8(3) . . . .
C22 C21 C23 C24 -31.9(4) . . . .
C27 N1 C24 C23 137.4(3) . . . .
C25 N1 C24 C23 -45.6(3) . . . .
C21 C23 C24 N1 55.8(3) . . . .
C25 N1 C27 C28 -3.1(5) . . . .
C24 N1 C27 C28 173.9(3) . . . .
N1 C27 C28 C33 -179.9(3) . . . .
N1 C27 C28 C29 -0.9(5) . . . .
C27 C28 C29 C26 4.2(4) . . . .
C33 C28 C29 C26 -176.8(3) . . . .
C27 C28 C29 C30 -176.7(3) . . . .
C33 C28 C29 C30 2.2(4) . . . .
N1 C25 C26 C29 0.0(4) . . . .
C22 C25 C26 C29 178.4(2) . . . .
C28 C29 C26 C25 -3.8(4) . . . .
C30 C29 C26 C25 177.2(3) . . . .
C26 C29 C30 C31 178.4(3) . . . .
C28 C29 C30 C31 -0.6(4) . . . .
C29 C30 C31 C32 -0.6(4) . . . .
C35 O8 C32 C33 176.8(3) . . . .
C35 O8 C32 C31 -5.5(5) . . . .
C30 C31 C32 O8 -177.3(3) . . . .
C30 C31 C32 C33 0.3(4) . . . .
C34 O7 C33 C32 -63.9(6) . . . .
C34 O7 C33 C28 121.8(5) . . . .
O8 C32 C33 O7 4.9(5) . . . .
C31 C32 C33 O7 -172.9(3) . . . .
O8 C32 C33 C28 179.1(3) . . . .
C31 C32 C33 C28 1.3(5) . . . .
C27 C28 C33 O7 -9.1(5) . . . .
C29 C28 C33 O7 172.0(3) . . . .
C27 C28 C33 C32 176.3(3) . . . .
C29 C28 C33 C32 -2.6(5) . . . .
