#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/71/2227126.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_2227126
loop_
_publ_author_name
'Shen, Fwu Ming'
'Lush, Shie Fu'
_publ_section_title
;
 4,4'-Ethylenedipyridinium bis(3,4,5-trihydroxybenzoate) sesquihydrate
;
_journal_coeditor_code           XU2790
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2056
_journal_page_last               o2057
_journal_paper_doi               10.1107/S1600536810027169
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H14 N2 2+, 2C7 H5 O5 -, 1.5H2 O'
_chemical_formula_moiety         'C12 H14 N2 2+, 2(C7 H5 O5 -), 1.5(H2 O)'
_chemical_formula_sum            'C26 H27 N2 O11.5'
_chemical_formula_weight         551.50
_chemical_name_systematic
;
4,4'-Ethylenedipyridinium bis(3,4,5-trihydroxybenzoate) sesquihydrate
;
_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                109.88(3)
_cell_angle_beta                 93.68(3)
_cell_angle_gamma                92.90(3)
_cell_formula_units_Z            4
_cell_length_a                   9.4445(19)
_cell_length_b                   15.331(3)
_cell_length_c                   18.307(4)
_cell_measurement_reflns_used    6466
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.04
_cell_volume                     2480.2(10)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω/2θ
_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  0.1039
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26683
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.016
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.340
_refine_ls_extinction_coef       0.0046(11)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         8520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.353
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0986
_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)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2211
_reflns_number_gt                5004
_reflns_number_total             8520
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2790.cif
_cod_data_source_block           I
_cod_database_code               2227126
_cod_database_fobs_code          2227126
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
N N1 0.0070(4) 0.1378(3) -0.5346(2) 0.0429(14) Uani . . 1.000
N N2 0.3616(4) 0.1056(3) -0.0603(2) 0.0511(16) Uani . . 1.000
C C1 0.1482(5) 0.1376(4) -0.5309(3) 0.0588(19) Uani . . 1.000
C C2 0.2202(5) 0.1285(4) -0.4683(3) 0.059(2) Uani . . 1.000
C C3 0.1489(5) 0.1181(3) -0.4071(3) 0.0436(17) Uani . . 1.000
C C4 0.0033(5) 0.1187(4) -0.4146(3) 0.0528(19) Uani . . 1.000
C C5 -0.0657(5) 0.1285(4) -0.4789(3) 0.0538(19) Uani . . 1.000
C C6 0.2334(6) 0.1095(5) -0.3369(3) 0.066(2) Uani . . 1.000
C C7 0.1507(6) 0.1160(4) -0.2694(3) 0.061(2) Uani . . 1.000
C C8 0.2315(5) 0.1118(3) -0.1966(3) 0.0478(17) Uani . . 1.000
C C9 0.3767(6) 0.1152(4) -0.1849(3) 0.063(2) Uani . . 1.000
C C10 0.4416(6) 0.1120(4) -0.1156(3) 0.062(2) Uani . . 1.000
C C11 0.2211(6) 0.1015(4) -0.0708(3) 0.058(2) Uani . . 1.000
C C12 0.1541(6) 0.1044(4) -0.1371(3) 0.0601(19) Uani . . 1.000
N N3 0.4594(5) 0.3694(3) -0.0725(2) 0.0559(18) Uani . . 1.000
N N4 0.8108(4) 0.3965(3) 0.4206(2) 0.0424(14) Uani . . 1.000
C C13 0.5989(6) 0.3883(5) -0.0571(3) 0.070(3) Uani . . 1.000
C C14 0.6672(5) 0.3919(4) 0.0115(3) 0.061(2) Uani . . 1.000
C C15 0.5926(5) 0.3742(3) 0.0680(3) 0.0408(17) Uani . . 1.000
C C16 0.4471(5) 0.3556(4) 0.0523(3) 0.0543(19) Uani . . 1.000
C C17 0.3848(5) 0.3548(4) -0.0184(3) 0.060(2) Uani . . 1.000
C C18 0.6711(5) 0.3755(4) 0.1427(2) 0.0446(19) Uani . . 1.000
C C19 0.5841(5) 0.3929(4) 0.2125(3) 0.0420(17) Uani . . 1.000
C C20 0.6656(5) 0.3950(3) 0.2859(2) 0.0354(16) Uani . . 1.000
C C21 0.8103(5) 0.3868(3) 0.2908(3) 0.0452(17) Uani . . 1.000
C C22 0.8806(5) 0.3879(3) 0.3587(3) 0.0487(17) Uani . . 1.000
C C23 0.6707(5) 0.4047(3) 0.4187(3) 0.0446(17) Uani . . 1.000
C C24 0.5966(5) 0.4043(3) 0.3523(3) 0.0425(17) Uani . . 1.000
O O1 -0.3781(4) 0.6359(3) 0.2075(2) 0.0792(16) Uani . . 1.000
O O2 -0.1568(4) 0.6257(3) 0.1798(2) 0.0803(16) Uani . . 1.000
O O3 0.0893(3) 0.6021(2) 0.43137(17) 0.0480(13) Uani . . 1.000
O O4 -0.1136(3) 0.6249(2) 0.52719(17) 0.0487(11) Uani . . 1.000
O O5 -0.3839(3) 0.6427(3) 0.48367(18) 0.0563(14) Uani . . 1.000
C C25 -0.2473(5) 0.6308(3) 0.2254(3) 0.0441(17) Uani . . 1.000
C C26 -0.2122(5) 0.6294(3) 0.3059(2) 0.0352(16) Uani . . 1.000
C C27 -0.0736(5) 0.6189(3) 0.3292(2) 0.0380(17) Uani . . 1.000
C C28 -0.0425(4) 0.6155(3) 0.4034(2) 0.0349(16) Uani . . 1.000
C C29 -0.1483(5) 0.6252(3) 0.4543(2) 0.0355(16) Uani . . 1.000
C C30 -0.2869(5) 0.6346(3) 0.4293(2) 0.0382(17) Uani . . 1.000
C C31 -0.3195(5) 0.6361(3) 0.3551(2) 0.0377(16) Uani . . 1.000
O O6 0.4085(3) 0.7394(2) 0.45724(16) 0.0445(11) Uani . . 1.000
O O7 0.2951(3) 0.6363(2) 0.35056(17) 0.0410(11) Uani . . 1.000
O O8 0.1899(3) 0.8332(2) 0.17878(17) 0.0523(11) Uani . . 1.000
O O9 0.3017(4) 1.0079(2) 0.26833(18) 0.0576(14) Uani . . 1.000
O O10 0.4411(3) 1.0399(2) 0.41025(17) 0.0493(11) Uani . . 1.000
C C32 0.3465(5) 0.7175(3) 0.3894(3) 0.0353(17) Uani . . 1.000
C C33 0.3355(4) 0.7930(3) 0.3552(2) 0.0332(14) Uani . . 1.000
C C34 0.2652(4) 0.7745(3) 0.2810(2) 0.0366(17) Uani . . 1.000
C C35 0.2552(5) 0.8458(3) 0.2510(2) 0.0379(17) Uani . . 1.000
C C36 0.3112(5) 0.9355(3) 0.2946(3) 0.0367(17) Uani . . 1.000
C C37 0.3818(5) 0.9525(3) 0.3671(2) 0.0360(17) Uani . . 1.000
C C38 0.3918(4) 0.8822(3) 0.3980(2) 0.0343(14) Uani . . 1.000
O O11 0.4349(4) 0.1139(3) 0.07976(17) 0.0547(13) Uani . . 1.000
O O12 0.6552(4) 0.1230(3) 0.0530(2) 0.0733(16) Uani . . 1.000
O O13 0.9199(3) 0.1324(2) 0.31510(17) 0.0454(11) Uani . . 1.000
O O14 0.7270(3) 0.1783(2) 0.41445(16) 0.0447(11) Uani . . 1.000
O O15 0.4537(3) 0.2027(2) 0.37189(15) 0.0372(10) Uani . . 1.000
C C39 0.5680(5) 0.1251(3) 0.0995(3) 0.0431(17) Uani . . 1.000
C C40 0.6112(5) 0.1418(3) 0.1840(2) 0.0355(16) Uani . . 1.000
C C41 0.7500(5) 0.1325(3) 0.2087(2) 0.0378(16) Uani . . 1.000
C C42 0.7860(4) 0.1435(3) 0.2851(3) 0.0363(16) Uani . . 1.000
C C43 0.6847(5) 0.1665(3) 0.3391(2) 0.0329(16) Uani . . 1.000
C C44 0.5473(4) 0.1789(3) 0.3151(2) 0.0319(16) Uani . . 1.000
C C45 0.5111(5) 0.1657(3) 0.2376(2) 0.0336(16) Uani . . 1.000
O O16 0.2520(3) 0.3050(2) 0.33605(17) 0.0447(11) Uani . . 1.000
O O17 0.1281(3) 0.1815(2) 0.25025(18) 0.0440(11) Uani . . 1.000
O O18 -0.0104(4) 0.2787(2) 0.01976(17) 0.0511(11) Uani . . 1.000
O O19 0.0747(4) 0.4575(2) 0.06270(17) 0.0515(11) Uani . . 1.000
O O20 0.2244(4) 0.5481(2) 0.20255(17) 0.0505(11) Uani . . 1.000
C C46 0.1795(5) 0.2653(3) 0.2719(3) 0.0340(17) Uani . . 1.000
C C47 0.1545(4) 0.3173(3) 0.2172(2) 0.0304(14) Uani . . 1.000
C C48 0.0839(4) 0.2722(3) 0.1439(2) 0.0366(16) Uani . . 1.000
C C49 0.0586(4) 0.3185(3) 0.0922(2) 0.0353(16) Uani . . 1.000
C C50 0.1037(5) 0.4130(3) 0.1146(2) 0.0373(17) Uani . . 1.000
C C51 0.1760(5) 0.4580(3) 0.1875(3) 0.0366(17) Uani . . 1.000
C C52 0.2004(4) 0.4110(3) 0.2388(2) 0.0339(16) Uani . . 1.000
O O21 0.0657(3) 0.6585(2) 0.10650(17) 0.0476(11) Uani . . 1.000
O O22 0.2050(3) 0.0315(2) 0.13403(17) 0.0516(11) Uani . . 1.000
O O23 -0.0887(4) 0.1058(2) 0.0027(2) 0.0589(12) Uani . . 1.000
H H1A -0.03770 0.14420 -0.57460 0.0510 Uiso calc R 1.000
H H1B 0.19710 0.14380 -0.57160 0.0710 Uiso calc R 1.000
H H2A 0.40160 0.10420 -0.01720 0.0610 Uiso calc R 1.000
H H2B 0.31890 0.12910 -0.46590 0.0710 Uiso calc R 1.000
H H4A -0.04920 0.11230 -0.37520 0.0630 Uiso calc R 1.000
H H5A -0.16430 0.12860 -0.48310 0.0640 Uiso calc R 1.000
H H6A 0.27560 0.05030 -0.35280 0.0790 Uiso calc R 1.000
H H6B 0.31060 0.15810 -0.32000 0.0790 Uiso calc R 1.000
H H7A 0.07590 0.06580 -0.28610 0.0740 Uiso calc R 1.000
H H7B 0.10490 0.17400 -0.25540 0.0740 Uiso calc R 1.000
H H9A 0.43240 0.11960 -0.22370 0.0760 Uiso calc R 1.000
H H10A 0.54020 0.11440 -0.10810 0.0750 Uiso calc R 1.000
H H11A 0.16730 0.09640 -0.03140 0.0700 Uiso calc R 1.000
H H12A 0.05520 0.10140 -0.14290 0.0720 Uiso calc R 1.000
H H3B 0.41830 0.36670 -0.11660 0.0670 Uiso calc R 1.000
H H4C 0.85640 0.39690 0.46290 0.0510 Uiso calc R 1.000
H H13B 0.65170 0.39940 -0.09460 0.0840 Uiso calc R 1.000
H H14B 0.76500 0.40650 0.02050 0.0730 Uiso calc R 1.000
H H16A 0.39190 0.34390 0.08860 0.0650 Uiso calc R 1.000
H H17A 0.28660 0.34350 -0.02830 0.0730 Uiso calc R 1.000
H H18B 0.74930 0.42320 0.15630 0.0530 Uiso calc R 1.000
H H18C 0.71200 0.31620 0.13300 0.0530 Uiso calc R 1.000
H H19B 0.54230 0.45190 0.22220 0.0500 Uiso calc R 1.000
H H19C 0.50670 0.34470 0.19950 0.0500 Uiso calc R 1.000
H H21' 0.86060 0.38050 0.24750 0.0540 Uiso calc R 1.000
H H22' 0.97830 0.38260 0.36130 0.0590 Uiso calc R 1.000
H H23' 0.62350 0.41070 0.46300 0.0540 Uiso calc R 1.000
H H24A 0.49900 0.41030 0.35150 0.0510 Uiso calc R 1.000
H H3A 0.14950 0.61320 0.40470 0.0720 Uiso calc R 1.000
H H4B -0.17370 0.65030 0.55600 0.0730 Uiso calc R 1.000
H H5B -0.44890 0.67260 0.47540 0.0850 Uiso calc R 1.000
H H27A -0.00220 0.61420 0.29570 0.0460 Uiso calc R 1.000
H H31A -0.41270 0.64150 0.33840 0.0450 Uiso calc R 1.000
H H8A 0.15350 0.77980 0.15950 0.0790 Uiso calc R 1.000
H H9B 0.30390 1.05660 0.30550 0.0860 Uiso calc R 1.000
H H10B 0.45880 1.06870 0.38110 0.0740 Uiso calc R 1.000
H H34A 0.22580 0.71490 0.25220 0.0440 Uiso calc R 1.000
H H38A 0.43660 0.89480 0.44760 0.0410 Uiso calc R 1.000
H H13A 0.98090 0.14910 0.29170 0.0680 Uiso calc R 1.000
H H14A 0.66750 0.20550 0.44280 0.0670 Uiso calc R 1.000
H H15A 0.39310 0.23340 0.36030 0.0560 Uiso calc R 1.000
H H41A 0.81870 0.11870 0.17310 0.0460 Uiso calc R 1.000
H H45A 0.41840 0.17300 0.22140 0.0400 Uiso calc R 1.000
H H18A 0.03020 0.23320 -0.00500 0.0770 Uiso calc R 1.000
H H19A 0.14940 0.47830 0.05230 0.0770 Uiso calc R 1.000
H H20A 0.15660 0.57970 0.20320 0.0760 Uiso calc R 1.000
H H48A 0.05320 0.20960 0.12950 0.0440 Uiso calc R 1.000
H H52A 0.24740 0.44200 0.28780 0.0410 Uiso calc R 1.000
H H21A 0.00960 0.66790 0.14310 0.0710 Uiso . R 1.000
H H21B 0.02260 0.61940 0.06440 0.0710 Uiso . R 1.000
H H22A 0.23900 0.01750 0.17290 0.0780 Uiso . R 1.000
H H22B 0.27470 0.05590 0.11760 0.0780 Uiso . R 1.000
H H23A -0.16510 0.11150 0.02650 0.0880 Uiso . R 1.000
H H23B -0.11830 0.06250 -0.04050 0.0880 Uiso . R 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C28 O3 H3A . . . 110 no
C29 O4 H4B . . . 109 no
C30 O5 H5B . . . 109 no
C35 O8 H8A . . . 109 no
C36 O9 H9B . . . 110 no
C37 O10 H10B . . . 109 no
C42 O13 H13A . . . 110 no
C43 O14 H14A . . . 110 no
C44 O15 H15A . . . 109 no
C1 N1 C5 . . . 121.8(4) no
C10 N2 C11 . . . 120.7(4) no
C1 N1 H1A . . . 119 no
C5 N1 H1A . . . 119 no
C11 N2 H2A . . . 120 no
C10 N2 H2A . . . 120 no
C49 O18 H18A . . . 109 no
C50 O19 H19A . . . 109 no
C51 O20 H20A . . . 110 no
C13 N3 C17 . . . 118.5(4) no
C22 N4 C23 . . . 121.1(4) no
C17 N3 H3B . . . 121 no
C13 N3 H3B . . . 121 no
C22 N4 H4C . . . 119 no
C23 N4 H4C . . . 119 no
H21A O21 H21B . . . 109 no
H22A O22 H22B . . . 107 no
H23A O23 H23B . . . 100 no
N1 C1 C2 . . . 120.1(5) no
C1 C2 C3 . . . 121.0(5) no
C2 C3 C6 . . . 119.6(4) no
C2 C3 C4 . . . 116.1(5) no
C4 C3 C6 . . . 124.3(5) no
C3 C4 C5 . . . 121.2(5) no
N1 C5 C4 . . . 120.0(4) no
C3 C6 C7 . . . 115.2(5) no
C6 C7 C8 . . . 117.2(5) no
C7 C8 C9 . . . 124.8(5) no
C9 C8 C12 . . . 117.1(5) no
C7 C8 C12 . . . 118.1(5) no
C8 C9 C10 . . . 120.7(5) no
N2 C10 C9 . . . 119.5(5) no
N2 C11 C12 . . . 121.7(5) no
C8 C12 C11 . . . 120.4(5) no
C2 C1 H1B . . . 120 no
N1 C1 H1B . . . 120 no
C3 C2 H2B . . . 120 no
C1 C2 H2B . . . 120 no
C5 C4 H4A . . . 119 no
C3 C4 H4A . . . 119 no
C4 C5 H5A . . . 120 no
N1 C5 H5A . . . 120 no
C3 C6 H6A . . . 109 no
H6A C6 H6B . . . 107 no
C7 C6 H6B . . . 108 no
C3 C6 H6B . . . 109 no
C7 C6 H6A . . . 108 no
C6 C7 H7A . . . 108 no
C6 C7 H7B . . . 108 no
C8 C7 H7B . . . 108 no
H7A C7 H7B . . . 107 no
C8 C7 H7A . . . 108 no
C10 C9 H9A . . . 120 no
C8 C9 H9A . . . 120 no
C9 C10 H10A . . . 120 no
N2 C10 H10A . . . 120 no
N2 C11 H11A . . . 119 no
C12 C11 H11A . . . 119 no
C8 C12 H12A . . . 120 no
C11 C12 H12A . . . 120 no
N3 C13 C14 . . . 122.3(5) no
C13 C14 C15 . . . 120.5(5) no
C16 C15 C18 . . . 123.1(5) no
C14 C15 C16 . . . 117.2(5) no
C14 C15 C18 . . . 119.7(4) no
C15 C16 C17 . . . 118.9(5) no
N3 C17 C16 . . . 122.6(5) no
C15 C18 C19 . . . 116.3(4) no
C18 C19 C20 . . . 114.9(4) no
C19 C20 C21 . . . 122.4(4) no
C21 C20 C24 . . . 117.1(4) no
C19 C20 C24 . . . 120.5(4) no
C20 C21 C22 . . . 120.6(4) no
N4 C22 C21 . . . 120.4(4) no
N4 C23 C24 . . . 120.4(5) no
C20 C24 C23 . . . 120.4(4) no
C14 C13 H13B . . . 119 no
N3 C13 H13B . . . 119 no
C13 C14 H14B . . . 120 no
C15 C14 H14B . . . 120 no
C17 C16 H16A . . . 120 no
C15 C16 H16A . . . 121 no
C16 C17 H17A . . . 119 no
N3 C17 H17A . . . 119 no
C19 C18 H18C . . . 108 no
C15 C18 H18B . . . 108 no
C19 C18 H18B . . . 108 no
C15 C18 H18C . . . 108 no
H18B C18 H18C . . . 107 no
C18 C19 H19C . . . 109 no
C20 C19 H19B . . . 109 no
H19B C19 H19C . . . 108 no
C20 C19 H19C . . . 109 no
C18 C19 H19B . . . 109 no
C22 C21 H21' . . . 120 no
C20 C21 H21' . . . 120 no
N4 C22 H22' . . . 120 no
C21 C22 H22' . . . 120 no
N4 C23 H23' . . . 120 no
C24 C23 H23' . . . 120 no
C23 C24 H24A . . . 120 no
C20 C24 H24A . . . 120 no
O1 C25 C26 . . . 115.4(4) no
O1 C25 O2 . . . 122.4(5) no
O2 C25 C26 . . . 122.2(4) no
C25 C26 C27 . . . 119.5(4) no
C25 C26 C31 . . . 119.5(4) no
C27 C26 C31 . . . 121.0(4) no
C26 C27 C28 . . . 119.2(4) no
C27 C28 C29 . . . 120.4(4) no
O3 C28 C29 . . . 115.6(3) no
O3 C28 C27 . . . 124.0(4) no
C28 C29 C30 . . . 119.4(3) no
O4 C29 C30 . . . 121.6(4) no
O4 C29 C28 . . . 119.0(4) no
C29 C30 C31 . . . 120.7(4) no
O5 C30 C31 . . . 124.5(4) ?
O5 C30 C29 . . . 114.9(3) ?
C26 C31 C30 . . . 119.3(4) no
C26 C27 H27A . . . 120 no
C28 C27 H27A . . . 120 no
C26 C31 H31A . . . 120 no
C30 C31 H31A . . . 120 no
O6 C32 C33 . . . 117.3(4) no
O7 C32 C33 . . . 119.7(4) no
O6 C32 O7 . . . 123.0(4) no
C32 C33 C38 . . . 119.6(4) no
C34 C33 C38 . . . 119.8(4) no
C32 C33 C34 . . . 120.5(4) no
C33 C34 C35 . . . 119.4(4) no
O8 C35 C36 . . . 116.6(4) no
C34 C35 C36 . . . 120.5(4) no
O8 C35 C34 . . . 123.0(4) no
O9 C36 C37 . . . 117.9(4) no
C35 C36 C37 . . . 119.5(4) no
O9 C36 C35 . . . 122.6(4) no
C36 C37 C38 . . . 120.6(4) no
O10 C37 C38 . . . 118.8(3) no
O10 C37 C36 . . . 120.5(4) no
C33 C38 C37 . . . 120.1(3) no
C35 C34 H34A . . . 120 no
C33 C34 H34A . . . 120 no
C33 C38 H38A . . . 120 no
C37 C38 H38A . . . 120 no
O11 C39 O12 . . . 122.0(5) no
O11 C39 C40 . . . 116.0(4) no
O12 C39 C40 . . . 121.9(4) no
C41 C40 C45 . . . 119.5(3) no
C39 C40 C45 . . . 119.5(4) no
C39 C40 C41 . . . 121.0(4) no
C40 C41 C42 . . . 120.3(4) no
C41 C42 C43 . . . 120.2(4) no
O13 C42 C41 . . . 124.9(4) no
O13 C42 C43 . . . 114.9(4) no
C42 C43 C44 . . . 119.5(4) no
O14 C43 C44 . . . 122.7(4) no
O14 C43 C42 . . . 117.7(4) no
O15 C44 C45 . . . 124.0(4) no
C43 C44 C45 . . . 119.8(4) no
O15 C44 C43 . . . 116.2(3) no
C40 C45 C44 . . . 120.5(4) no
C42 C41 H41A . . . 120 no
C40 C41 H41A . . . 120 no
C40 C45 H45A . . . 120 no
C44 C45 H45A . . . 120 no
O16 C46 O17 . . . 123.0(4) no
O16 C46 C47 . . . 119.4(4) no
O17 C46 C47 . . . 117.6(4) no
C46 C47 C52 . . . 120.8(3) no
C48 C47 C52 . . . 119.3(4) no
C46 C47 C48 . . . 119.9(4) no
C47 C48 C49 . . . 121.3(4) no
O18 C49 C48 . . . 124.3(4) no
O18 C49 C50 . . . 116.6(4) no
C48 C49 C50 . . . 119.1(3) no
C49 C50 C51 . . . 119.7(4) no
O19 C50 C49 . . . 117.8(3) no
O19 C50 C51 . . . 122.5(4) no
O20 C51 C50 . . . 115.9(4) no
O20 C51 C52 . . . 123.5(4) no
C50 C51 C52 . . . 120.6(4) no
C47 C52 C51 . . . 120.0(4) no
C47 C48 H48A . . . 119 no
C49 C48 H48A . . . 119 no
C47 C52 H52A . . . 120 no
C51 C52 H52A . . . 120 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C25 . . 1.271(6) no
O2 C25 . . 1.220(6) no
O3 C28 . . 1.367(5) no
O4 C29 . . 1.355(5) no
O5 C30 . . 1.375(5) no
O3 H3A . . 0.8200 no
O4 H4B . . 0.8200 no
O5 H5B . . 0.8200 no
O6 C32 . . 1.265(6) no
O7 C32 . . 1.258(6) no
O8 C35 . . 1.369(5) no
O9 C36 . . 1.356(6) no
O10 C37 . . 1.371(5) no
O8 H8A . . 0.8200 no
O9 H9B . . 0.8200 no
O10 H10B . . 0.8200 no
O11 C39 . . 1.272(6) no
O12 C39 . . 1.216(6) no
O13 C42 . . 1.388(5) no
O14 C43 . . 1.359(5) no
O15 C44 . . 1.374(5) no
O13 H13A . . 0.8200 no
O14 H14A . . 0.8200 no
O15 H15A . . 0.8200 no
N1 C1 . . 1.331(6) no
N1 C5 . . 1.308(6) no
N2 C10 . . 1.328(7) no
N2 C11 . . 1.324(7) no
O16 C46 . . 1.260(6) no
O17 C46 . . 1.269(6) no
O18 C49 . . 1.362(5) no
O19 C50 . . 1.367(5) no
O20 C51 . . 1.362(6) no
N1 H1A . . 0.8600 no
N2 H2A . . 0.8600 no
O18 H18A . . 0.8200 no
O19 H19A . . 0.8200 no
O20 H20A . . 0.8200 no
N3 C13 . . 1.326(7) no
N3 C17 . . 1.324(7) no
N4 C23 . . 1.335(6) no
N4 C22 . . 1.319(6) no
N3 H3B . . 0.8600 no
N4 H4C . . 0.8600 no
O21 H21A . . 0.8600 no
O21 H21B . . 0.8600 no
O22 H22B . . 0.8600 no
O22 H22A . . 0.8600 no
O23 H23A . . 0.8600 no
O23 H23B . . 0.8600 no
C1 C2 . . 1.347(7) no
C2 C3 . . 1.393(7) no
C3 C4 . . 1.374(7) no
C3 C6 . . 1.517(8) no
C4 C5 . . 1.366(8) no
C6 C7 . . 1.482(8) no
C7 C8 . . 1.515(7) no
C8 C9 . . 1.370(7) no
C8 C12 . . 1.383(7) no
C9 C10 . . 1.390(8) no
C11 C12 . . 1.348(8) no
C1 H1B . . 0.9300 no
C2 H2B . . 0.9300 no
C4 H4A . . 0.9300 no
C5 H5A . . 0.9300 no
C6 H6A . . 0.9700 no
C6 H6B . . 0.9700 no
C7 H7A . . 0.9700 no
C7 H7B . . 0.9700 no
C9 H9A . . 0.9300 no
C10 H10A . . 0.9300 no
C11 H11A . . 0.9300 no
C12 H12A . . 0.9300 no
C13 C14 . . 1.357(8) no
C14 C15 . . 1.380(7) no
C15 C18 . . 1.507(6) no
C15 C16 . . 1.381(7) no
C16 C17 . . 1.383(7) no
C18 C19 . . 1.518(6) no
C19 C20 . . 1.495(6) no
C20 C21 . . 1.379(7) no
C20 C24 . . 1.384(6) no
C21 C22 . . 1.366(7) no
C23 C24 . . 1.361(7) no
C13 H13B . . 0.9300 no
C14 H14B . . 0.9300 no
C16 H16A . . 0.9300 no
C17 H17A . . 0.9300 no
C18 H18B . . 0.9700 no
C18 H18C . . 0.9700 no
C19 H19B . . 0.9700 no
C19 H19C . . 0.9700 no
C21 H21' . . 0.9300 no
C22 H22' . . 0.9300 no
C23 H23' . . 0.9300 no
C24 H24A . . 0.9300 no
C25 C26 . . 1.497(6) no
C26 C31 . . 1.383(6) no
C26 C27 . . 1.385(7) no
C27 C28 . . 1.390(5) no
C28 C29 . . 1.389(6) no
C29 C30 . . 1.390(7) no
C30 C31 . . 1.382(5) no
C27 H27A . . 0.9300 no
C31 H31A . . 0.9300 no
C32 C33 . . 1.496(7) no
C33 C34 . . 1.403(5) no
C33 C38 . . 1.382(6) no
C34 C35 . . 1.385(7) no
C35 C36 . . 1.391(7) no
C36 C37 . . 1.381(6) no
C37 C38 . . 1.382(6) no
C34 H34A . . 0.9300 no
C38 H38A . . 0.9300 no
C39 C40 . . 1.505(6) no
C40 C41 . . 1.389(7) no
C40 C45 . . 1.379(6) no
C41 C42 . . 1.369(6) no
C42 C43 . . 1.391(6) no
C43 C44 . . 1.386(6) no
C44 C45 . . 1.381(5) no
C41 H41A . . 0.9300 no
C45 H45A . . 0.9300 no
C46 C47 . . 1.492(7) no
C47 C48 . . 1.390(5) no
C47 C52 . . 1.392(7) no
C48 C49 . . 1.379(6) no
C49 C50 . . 1.400(7) no
C50 C51 . . 1.390(6) no
C51 C52 . . 1.380(7) no
C48 H48A . . 0.9300 no
C52 H52A . . 0.9300 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C13 3.249(7) . 2_565 no
O1 N3 2.514(5) . 2_565 no
O2 O21 2.680(5) . . no
O3 C32 3.217(6) . . no
O3 O7 2.652(4) . . no
O3 O4 2.637(4) . . no
O3 N4 2.804(5) . 2_666 no
O4 O3 2.637(4) . . no
O4 O5 2.680(4) . . no
O4 C22 2.996(6) . 2_666 no
O4 N4 3.026(5) . 2_666 no
O4 O16 2.804(4) . 2_566 no
O5 O6 2.634(5) . 1_455 no
O5 O4 2.680(4) . . no
O5 O15 3.027(5) . 2_566 no
O6 O5 2.634(5) . 1_655 no
O6 O14 2.698(4) . 2_666 no
O6 O15 3.121(4) . 2_666 no
O6 C31 3.409(5) . 1_655 no
O6 C30 3.349(6) . 1_655 no
O7 C52 3.400(5) . . no
O7 O3 2.652(4) . . no
O7 O20 2.608(4) . . no
O7 C51 3.370(6) . . no
O8 O21 2.715(4) . . no
O8 O9 2.735(5) . . no
O9 O15 3.153(4) . 1_565 no
O9 C45 3.266(6) . 1_565 no
O9 O22 2.713(4) . 1_565 no
O9 O10 2.712(4) . . no
O9 O8 2.735(5) . . no
O9 C44 3.254(6) . 1_565 no
O10 C44 3.334(5) . 1_565 no
O10 C1 3.280(6) . 1_566 no
O10 C2 3.157(6) . 1_566 no
O10 O15 2.812(5) . 1_565 no
O10 O9 2.712(4) . . no
O11 N2 2.571(5) . . no
O11 O22 2.855(5) . . no
O11 C11 3.256(6) . . no
O13 O14 2.609(4) . . no
O13 C46 3.410(6) . 1_655 no
O13 O17 2.569(4) . 1_655 no
O14 O15 2.729(4) . . no
O14 O13 2.609(4) . . no
O15 O5 3.027(5) . 2_566 no
O15 O14 2.729(4) . . no
O15 O16 2.713(4) . . no
O16 O4 2.804(4) . 2_566 no
O16 O15 2.713(4) . . no
O17 O22 2.717(4) . . no
O18 O19 2.647(5) . . no
O18 O23 2.623(5) . . no
O19 O21 2.916(5) . . no
O19 O20 2.721(4) . . no
O19 O18 2.647(5) . . no
O20 C34 3.265(6) . . no
O20 O19 2.721(4) . . no
O20 O7 2.608(4) . . no
O20 O21 3.185(5) . . no
O21 O2 2.680(5) . . no
O21 O19 2.916(5) . . no
O21 O8 2.715(4) . . no
O21 O20 3.185(5) . . no
O22 O17 2.717(4) . . no
O22 O11 2.855(5) . . no
O23 C48 3.225(5) . . no
O23 C49 3.297(6) . . no
O23 O18 2.623(5) . . no
O23 C11 3.293(7) . . no
O1 H3B 1.6700 . 2_565 no
O1 H31A 2.4100 . . no
O2 H7B 2.9100 . 2_565 no
O2 H21B 2.7700 . . no
O2 H3B 2.6800 . 2_565 no
O2 H21A 1.9200 . . no
O2 H27A 2.5600 . . no
O3 H4C 1.9700 . 2_666 no
O4 H22' 2.3800 . 2_666 no
O4 H4C 2.4700 . 2_666 no
O5 H4B 2.2900 . . no
O5 H15A 2.8500 . 2_566 no
O5 H23' 2.7200 . 2_566 no
O6 H31A 2.8900 . 1_655 no
O6 H38A 2.4500 . . no
O6 H5B 1.8100 . 1_655 no
O6 H14A 1.9400 . 2_666 no
O7 H3A 1.8300 . . no
O7 H52A 2.8000 . . no
O7 H31A 2.7800 . 1_655 no
O7 H27A 2.8800 . . no
O7 H20A 2.7500 . . no
O7 H34A 2.5500 . . no
O8 H22A 2.8800 . 1_565 no
O8 H12A 2.7000 . 2_565 no
O8 H21A 2.8400 . . no
O9 H10B 2.3400 . . no
O9 H22A 1.8600 . 1_565 no
O10 H2B 2.5900 . 1_566 no
O10 H1B 2.8400 . 1_566 no
O10 H9B 2.3400 . . no
O10 H38A 2.6100 . 2_676 no
O11 H2A 1.7400 . . no
O11 H22B 1.9900 . . no
O11 H45A 2.4600 . . no
O12 H41A 2.6300 . . no
O12 H18C 2.8300 . . no
O12 H2A 2.6000 . . no
O15 H5B 2.8000 . 2_566 no
O15 H14A 2.3200 . . no
O16 H52A 2.5400 . . no
O16 H22' 2.9000 . 1_455 no
O16 H24A 2.7100 . . no
O16 H4B 2.0600 . 2_566 no
O16 H15A 1.8900 . . no
O17 H22A 2.7300 . . no
O17 H48A 2.4600 . . no
O17 H45A 2.8300 . . no
O19 H20A 2.6500 . . no
O19 H21B 2.5400 . . no
O20 H19A 2.6200 . . no
O20 H34A 2.4000 . . no
O20 H27A 2.8300 . . no
O21 H34A 2.8200 . . no
O21 H8A 1.9000 . . no
O21 H20A 2.5900 . . no
O21 H19A 2.7700 . . no
O22 H45A 2.8500 . . no
O23 H11A 2.5300 . . no
O23 H48A 2.5700 . . no
O23 H18A 2.2500 . . no
N1 O13 2.793(5) . 1_454 no
N1 O14 2.914(5) . 1_454 no
N2 O11 2.571(5) . . no
N2 C39 3.326(6) . . no
N3 C25 3.335(6) . 2_565 no
N3 O1 2.514(5) . 2_565 no
N4 C29 3.344(7) . 1_655 no
N4 C43 3.442(6) . . no
N4 O3 2.804(5) . 2_666 no
N4 O4 3.026(5) . 2_666 no
C1 O13 3.414(6) . 1_454 no
C1 O10 3.280(6) . 1_544 no
C1 C30 3.490(8) . 2_565 no
C1 C29 3.424(8) . 2_565 no
C2 C30 3.471(8) . 2_565 no
C2 O10 3.157(6) . 1_544 no
C2 C31 3.538(7) . 2_565 no
C5 O14 2.984(6) . 1_454 no
C5 C38 3.522(6) . 2_565 no
C5 C33 3.502(6) . 2_565 no
C11 O11 3.256(6) . . no
C11 O23 3.293(7) . . no
C13 O21 3.395(6) . 2_665 no
C13 O1 3.249(7) . 2_565 no
C14 O21 3.375(6) . 2_665 no
C16 C50 3.560(7) . . no
C20 C31 3.468(7) . 1_655 no
C20 C45 3.531(7) . . no
C21 C27 3.488(7) . 1_655 no
C21 C28 3.564(7) . 1_655 no
C22 C28 3.331(7) . 1_655 no
C22 C42 3.567(7) . . no
C22 C29 3.494(7) . 1_655 no
C22 O4 2.996(6) . 2_666 no
C23 C30 3.465(7) . 1_655 no
C23 C29 3.542(7) . 1_655 no
C23 C43 3.454(7) . . no
C23 C44 3.433(7) . . no
C24 C44 3.289(7) . . no
C24 C45 3.564(7) . . no
C24 C31 3.584(7) . 1_655 no
C24 C30 3.419(7) . 1_655 no
C25 N3 3.335(6) . 2_565 no
C27 C21 3.488(7) . 1_455 no
C28 C21 3.564(7) . 1_455 no
C28 C22 3.331(7) . 1_455 no
C29 C22 3.494(7) . 1_455 no
C29 C23 3.542(7) . 1_455 no
C29 C1 3.424(8) . 2_565 no
C29 N4 3.344(7) . 1_455 no
C30 C24 3.419(7) . 1_455 no
C30 C23 3.465(7) . 1_455 no
C30 C2 3.471(8) . 2_565 no
C30 C1 3.490(8) . 2_565 no
C30 O6 3.349(6) . 1_455 no
C31 C32 3.467(7) . 1_455 no
C31 C2 3.538(7) . 2_565 no
C31 C24 3.584(7) . 1_455 no
C31 O6 3.409(5) . 1_455 no
C31 C20 3.468(7) . 1_455 no
C32 C31 3.467(7) . 1_655 no
C32 O3 3.217(6) . . no
C33 C5 3.502(6) . 2_565 no
C34 O20 3.265(6) . . no
C38 C5 3.522(6) . 2_565 no
C39 N2 3.326(6) . . no
C42 C22 3.567(7) . . no
C42 O17 3.393(5) . 1_655 no
C43 C23 3.454(7) . . no
C43 N4 3.442(6) . . no
C44 C23 3.433(7) . . no
C44 C24 3.289(7) . . no
C45 C46 3.552(7) . . no
C45 C24 3.564(7) . . no
C45 C20 3.531(7) . . no
C46 C45 3.552(7) . . no
C48 O23 3.225(5) . . no
C49 O23 3.297(6) . . no
C50 C16 3.560(7) . . no
C51 O7 3.370(6) . . no
C52 O7 3.400(5) . . no
C4 H7B 2.8300 . . no
C4 H7A 2.7900 . . no
C6 H9A 2.6700 . . no
C7 H4A 2.6000 . . no
C9 H6B 2.8100 . . no
C9 H6A 2.9700 . . no
C11 H18A 2.7900 . . no
C12 H18A 2.9100 . . no
C13 H19A 3.0300 . 2_665 no
C16 H19C 2.7800 . . no
C16 H19B 3.0100 . . no
C17 H19A 3.0500 . . no
C18 H21' 2.5200 . . no
C19 H16A 2.6800 . . no
C21 H18C 2.7900 . . no
C21 H18B 2.7400 . . no
C25 H18B 3.0000 . 1_455 no
C25 H3B 2.4900 . 2_565 no
C25 H21A 3.0600 . . no
C25 H7B 3.0700 . 2_565 no
C28 H4C 2.9900 . 2_666 no
C32 H5A 3.0800 . 2_565 no
C32 H3A 2.4800 . . no
C32 H31A 2.6800 . 1_655 no
C32 H14A 2.9100 . 2_666 no
C32 H5B 2.6800 . 1_655 no
C33 H5A 2.8800 . 2_565 no
C34 H20A 2.9300 . . no
C34 H4A 2.9900 . 2_565 no
C35 H4A 3.0100 . 2_565 no
C36 H22A 2.9700 . 1_565 no
C38 H5A 2.7600 . 2_565 no
C39 H2A 2.4900 . . no
C39 H18C 3.0100 . . no
C39 H22B 2.9900 . . no
C45 H22B 3.0200 . . no
C45 H19C 3.0500 . . no
C46 H22' 2.8800 . 1_455 no
C46 H4B 2.9800 . 2_566 no
C46 H45A 2.7700 . . no
C46 H15A 2.6700 . . no
C47 H21' 3.0100 . 1_455 no
C48 H21' 3.0900 . 1_455 no
C50 H16A 2.9800 . . no
C51 H16A 3.0300 . . no
H1A H13A 2.4900 . 1_454 no
H1A O13 1.9800 . 1_454 no
H1A C43 3.0700 . 1_454 no
H1A O14 2.3200 . 1_454 no
H1A C42 2.9700 . 1_454 no
H1B H9B 2.5000 . 1_544 no
H1B O10 2.8400 . 1_544 no
H1B O15 2.9100 . 1_554 no
H2A O11 1.7400 . . no
H2A O12 2.6000 . . no
H2A C39 2.4900 . . no
H2B O10 2.5900 . 1_544 no
H2B H38A 2.3800 . 2_665 no
H2B H6B 2.5600 . . no
H2B C38 2.9700 . 2_665 no
H3A H27A 2.3900 . . no
H3A H4C 2.4800 . 2_666 no
H3A O7 1.8300 . . no
H3A C32 2.4800 . . no
H3B O1 1.6700 . 2_565 no
H3B C25 2.4900 . 2_565 no
H3B O2 2.6800 . 2_565 no
H4A C7 2.6000 . . no
H4A C35 3.0100 . 2_565 no
H4A H7A 2.2800 . . no
H4A H7B 2.4200 . . no
H4A C34 2.9900 . 2_565 no
H4B O5 2.2900 . . no
H4B C46 2.9800 . 2_566 no
H4B O16 2.0600 . 2_566 no
H4B H22' 2.4900 . 2_666 no
H4C O4 2.4700 . 2_666 no
H4C H3A 2.4800 . 2_666 no
H4C O3 1.9700 . 2_666 no
H4C C28 2.9900 . 2_666 no
H5A C38 2.7600 . 2_565 no
H5A C32 3.0800 . 2_565 no
H5A H14A 2.6000 . 1_454 no
H5A C33 2.8800 . 2_565 no
H5A O14 2.4400 . 1_454 no
H5B O15 2.8000 . 2_566 no
H5B C32 2.6800 . 1_455 no
H5B H23' 2.5700 . 2_566 no
H5B O6 1.8100 . 1_455 no
H5B H31A 2.4400 . . no
H6A C9 2.9700 . . no
H6A H9A 2.5700 . . no
H6B H2B 2.5600 . . no
H6B H9A 2.3000 . . no
H6B C9 2.8100 . . no
H7A C4 2.7900 . . no
H7A O13 2.9000 . 2_655 no
H7A H4A 2.2800 . . no
H7A H12A 2.5100 . . no
H7B H4A 2.4200 . . no
H7B C4 2.8300 . . no
H7B O2 2.9100 . 2_565 no
H7B C25 3.0700 . 2_565 no
H8A O21 1.9000 . . no
H8A H34A 2.3200 . . no
H8A H21A 2.0600 . . no
H9A H6B 2.3000 . . no
H9A H6A 2.5700 . . no
H9A C35 3.0700 . 2_665 no
H9A C36 2.8500 . 2_665 no
H9A C6 2.6700 . . no
H9B O15 2.4700 . 1_565 no
H9B H22A 2.3300 . 1_565 no
H9B H10B 1.9000 . . no
H9B O10 2.3400 . . no
H9B H1B 2.5000 . 1_566 no
H9B C45 3.0900 . 1_565 no
H9B C44 2.8500 . 1_565 no
H10B C43 2.8400 . 1_565 no
H10B C44 2.5300 . 1_565 no
H10B O9 2.3400 . . no
H10B H9B 1.9000 . . no
H10B O15 2.1200 . 1_565 no
H10B O14 2.8800 . 1_565 no
H11A O23 2.5300 . . no
H11A H18A 2.4400 . . no
H12A H7A 2.5100 . . no
H12A O8 2.7000 . 2_565 no
H13A H41A 2.4700 . . no
H13A C46 2.6500 . 1_655 no
H13A O17 1.7500 . 1_655 no
H13B H19A 2.4700 . 2_665 no
H13B O21 2.8500 . 2_665 no
H13B O20 2.6800 . 2_665 no
H14A O15 2.3200 . . no
H14B H18B 2.4300 . . no
H14B H21B 2.5800 . 2_665 no
H14B O21 2.8300 . 2_665 no
H15A H45A 2.4200 . . no
H15A O5 2.8500 . 2_566 no
H15A C46 2.6700 . . no
H15A O16 1.8900 . . no
H16A C51 3.0300 . . no
H16A C50 2.9800 . . no
H16A C19 2.6800 . . no
H16A H19C 2.2400 . . no
H17A H19A 2.5600 . . no
H18A O23 2.2500 . . no
H18A H11A 2.4400 . . no
H18A C12 2.9100 . . no
H18A C11 2.7900 . . no
H18B H14B 2.4300 . . no
H18B H21' 2.2200 . . no
H18B C21 2.7400 . . no
H18B C25 3.0000 . 1_655 no
H18C H21' 2.3300 . . no
H18C C39 3.0100 . . no
H18C C21 2.7900 . . no
H18C O12 2.8300 . . no
H19A H21B 2.4800 . . no
H19A O21 2.7700 . . no
H19A O20 2.6200 . . no
H19A H17A 2.5600 . . no
H19A C17 3.0500 . . no
H19B C16 3.0100 . . no
H19C C45 3.0500 . . no
H19C C16 2.7800 . . no
H19C H16A 2.2400 . . no
H20A O21 2.5900 . . no
H20A H34A 2.0100 . . no
H20A O7 2.7500 . . no
H20A H27A 2.2800 . . no
H20A C34 2.9300 . . no
H20A H21A 2.4400 . . no
H20A O19 2.6500 . . no
H21' C48 3.0900 . 1_655 no
H21' H18C 2.3300 . . no
H21' C18 2.5200 . . no
H21' C47 3.0100 . 1_655 no
H21' H18B 2.2200 . . no
H21A O8 2.8400 . . no
H21A O2 1.9200 . . no
H21A C25 3.0600 . . no
H21A H20A 2.4400 . . no
H21A H8A 2.0600 . . no
H21B O2 2.7700 . . no
H21B H19A 2.4800 . . no
H21B O19 2.5400 . . no
H22' H4B 2.4900 . 2_666 no
H22' O4 2.3800 . 2_666 no
H22' C46 2.8800 . 1_655 no
H22' O16 2.9000 . 1_655 no
H22A O17 2.7300 . . no
H22B C39 2.9900 . . no
H22B H45A 2.4000 . . no
H22B O11 1.9900 . . no
H22B C45 3.0200 . . no
H23' O5 2.7200 . 2_566 no
H23' H5B 2.5700 . 2_566 no
H24A O16 2.7100 . . no
H27A O20 2.8300 . . no
H27A H3A 2.3900 . . no
H27A O7 2.8800 . . no
H27A O2 2.5600 . . no
H27A H20A 2.2800 . . no
H31A O1 2.4100 . . no
H31A H5B 2.4400 . . no
H31A C32 2.6800 . 1_455 no
H31A O6 2.8900 . 1_455 no
H31A O7 2.7800 . 1_455 no
H34A O20 2.4000 . . no
H34A O21 2.8200 . . no
H34A H20A 2.0100 . . no
H34A H8A 2.3200 . . no
H34A O7 2.5500 . . no
H38A O10 2.6100 . 2_676 no
H38A O6 2.4500 . . no
H41A O12 2.6300 . . no
H41A H13A 2.4700 . . no
H45A O17 2.8300 . . no
H45A O22 2.8500 . . no
H45A C46 2.7700 . . no
H45A H15A 2.4200 . . no
H45A H22B 2.4000 . . no
H45A O11 2.4600 . . no
H48A O17 2.4600 . . no
H48A O23 2.5700 . . no
H52A O7 2.8000 . . no
H52A O16 2.5400 . . no
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
N1 H1A O13 1_454 0.86 1.98 2.793(5) 158 yes
N1 H1A O14 1_454 0.86 2.32 2.914(5) 127 yes
N2 H2A O11 . 0.86 1.74 2.571(5) 163 yes
N2 H2A O12 . 0.86 2.60 3.297(5) 139 yes
N3 H3B O1 2_565 0.86 1.67 2.514(5) 166 yes
N4 H4C O3 2_666 0.86 1.97 2.804(5) 165 yes
N4 H4C O4 2_666 0.86 2.47 3.026(5) 123 yes
O3 H3A O7 . 0.82 1.83 2.652(4) 175 yes
O4 H4B O16 2_566 0.82 2.06 2.804(4) 151 yes
O5 H5B O6 1_455 0.82 1.81 2.634(5) 180 yes
O8 H8A O21 . 0.82 1.90 2.715(4) 175 yes
O9 H9B O15 1_565 0.82 2.47 3.153(4) 141 yes
O10 H10B O15 1_565 0.82 2.12 2.812(5) 142 yes
O13 H13A O17 1_655 0.82 1.75 2.569(4) 172 yes
O14 H14A O15 . 0.82 2.32 2.729(4) 111 yes
O15 H15A O16 . 0.82 1.89 2.713(4) 179 yes
O18 H18A O23 . 0.82 2.25 2.623(5) 108 yes
O20 H20A O21 . 0.82 2.59 3.185(5) 131 yes
O21 H21A O2 . 0.86 1.92 2.680(5) 148 y
O21 H21B O19 2_565 0.86 2.32 3.163(4) 165 y
O22 H22A O9 1_545 0.86 1.86 2.713(4) 170 y
O22 H22B O11 . 0.86 1.99 2.855(5) 179 y
O23 H23A O12 1_455 0.86 1.80 2.637(5) 166 y
O23 H23B O22 2_555 0.86 1.92 2.781(5) 174 y
C11 H11A O23 . 0.93 2.53 3.293(7) 139 y
C34 H34A O20 . 0.93 2.40 3.265(6) 154 y
C4 H4A Cg6 2_565 0.93 2.81 3.571(5) 140 y
C16 H16A Cg8 . 0.93 2.91 3.737(5) 149 y
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
C5 N1 C1 C2 . . . . -0.6(9) no
C1 N1 C5 C4 . . . . 0.3(9) no
C10 N2 C11 C12 . . . . -0.6(9) no
C11 N2 C10 C9 . . . . 0.6(9) no
C13 N3 C17 C16 . . . . -2.1(9) no
C17 N3 C13 C14 . . . . 0.9(10) no
C23 N4 C22 C21 . . . . -0.3(8) no
C22 N4 C23 C24 . . . . 0.0(8) no
N1 C1 C2 C3 . . . . 0.8(9) no
C1 C2 C3 C6 . . . . -179.1(6) no
C1 C2 C3 C4 . . . . -0.6(9) no
C4 C3 C6 C7 . . . . -9.0(9) no
C6 C3 C4 C5 . . . . 178.7(6) no
C2 C3 C6 C7 . . . . 169.4(6) no
C2 C3 C4 C5 . . . . 0.3(9) no
C3 C4 C5 N1 . . . . -0.2(9) no
C3 C6 C7 C8 . . . . -177.6(5) no
C6 C7 C8 C12 . . . . -171.0(6) no
C6 C7 C8 C9 . . . . 9.3(9) no
C7 C8 C9 C10 . . . . 179.2(6) no
C7 C8 C12 C11 . . . . -179.2(6) no
C12 C8 C9 C10 . . . . -0.5(9) no
C9 C8 C12 C11 . . . . 0.5(9) no
C8 C9 C10 N2 . . . . 0.0(9) no
N2 C11 C12 C8 . . . . 0.0(9) no
N3 C13 C14 C15 . . . . 1.1(10) no
C13 C14 C15 C18 . . . . 178.0(6) no
C13 C14 C15 C16 . . . . -1.8(9) no
C16 C15 C18 C19 . . . . -23.1(8) no
C18 C15 C16 C17 . . . . -179.2(5) no
C14 C15 C18 C19 . . . . 157.1(5) no
C14 C15 C16 C17 . . . . 0.6(8) no
C15 C16 C17 N3 . . . . 1.4(9) no
C15 C18 C19 C20 . . . . -179.2(5) no
C18 C19 C20 C24 . . . . -175.8(5) no
C18 C19 C20 C21 . . . . 3.4(8) no
C24 C20 C21 C22 . . . . 0.0(7) no
C19 C20 C21 C22 . . . . -179.2(5) no
C19 C20 C24 C23 . . . . 179.0(5) no
C21 C20 C24 C23 . . . . -0.3(7) no
C20 C21 C22 N4 . . . . 0.3(8) no
N4 C23 C24 C20 . . . . 0.3(8) no
O1 C25 C26 C27 . . . . 176.5(5) no
O1 C25 C26 C31 . . . . -1.7(7) no
O2 C25 C26 C27 . . . . -2.2(7) no
O2 C25 C26 C31 . . . . 179.5(5) no
C25 C26 C27 C28 . . . . -178.5(4) no
C31 C26 C27 C28 . . . . -0.3(7) no
C25 C26 C31 C30 . . . . 179.9(4) no
C27 C26 C31 C30 . . . . 1.6(7) no
C26 C27 C28 O3 . . . . 177.6(4) no
C26 C27 C28 C29 . . . . -1.8(7) no
O3 C28 C29 O4 . . . . 2.8(6) no
O3 C28 C29 C30 . . . . -176.9(4) no
C27 C28 C29 O4 . . . . -177.7(4) no
C27 C28 C29 C30 . . . . 2.6(7) no
O4 C29 C30 O5 . . . . -0.5(7) no
O4 C29 C30 C31 . . . . 179.0(4) no
C28 C29 C30 O5 . . . . 179.3(4) no
C28 C29 C30 C31 . . . . -1.2(7) no
O5 C30 C31 C26 . . . . 178.6(5) no
C29 C30 C31 C26 . . . . -0.9(7) no
O6 C32 C33 C34 . . . . -178.5(4) no
O6 C32 C33 C38 . . . . -0.2(6) no
O7 C32 C33 C34 . . . . 1.6(6) no
O7 C32 C33 C38 . . . . 179.9(4) no
C32 C33 C34 C35 . . . . 179.3(4) no
C38 C33 C34 C35 . . . . 1.1(6) no
C32 C33 C38 C37 . . . . -179.8(4) no
C34 C33 C38 C37 . . . . -1.5(6) no
C33 C34 C35 O8 . . . . 179.2(4) no
C33 C34 C35 C36 . . . . -1.5(6) no
O8 C35 C36 O9 . . . . 0.6(7) no
O8 C35 C36 C37 . . . . -178.3(4) no
C34 C35 C36 O9 . . . . -178.8(4) no
C34 C35 C36 C37 . . . . 2.4(7) no
O9 C36 C37 O10 . . . . -0.6(7) no
O9 C36 C37 C38 . . . . 178.3(4) no
C35 C36 C37 O10 . . . . 178.3(4) no
C35 C36 C37 C38 . . . . -2.8(7) no
O10 C37 C38 C33 . . . . -178.7(4) no
C36 C37 C38 C33 . . . . 2.4(6) no
O11 C39 C40 C41 . . . . 164.2(5) no
O11 C39 C40 C45 . . . . -15.1(7) no
O12 C39 C40 C41 . . . . -16.3(8) no
O12 C39 C40 C45 . . . . 164.5(5) no
C39 C40 C41 C42 . . . . -176.8(5) no
C45 C40 C41 C42 . . . . 2.5(7) no
C39 C40 C45 C44 . . . . 178.2(4) no
C41 C40 C45 C44 . . . . -1.1(7) no
C40 C41 C42 O13 . . . . 177.6(4) no
C40 C41 C42 C43 . . . . -1.7(7) no
O13 C42 C43 O14 . . . . 1.9(6) no
O13 C42 C43 C44 . . . . -179.8(4) no
C41 C42 C43 O14 . . . . -178.8(4) no
C41 C42 C43 C44 . . . . -0.5(7) no
O14 C43 C44 O15 . . . . -1.0(7) no
O14 C43 C44 C45 . . . . -179.9(4) no
C42 C43 C44 O15 . . . . -179.2(4) no
C42 C43 C44 C45 . . . . 1.9(7) no
O15 C44 C45 C40 . . . . -180.0(4) no
C43 C44 C45 C40 . . . . -1.1(7) no
O16 C46 C47 C48 . . . . 175.2(4) no
O16 C46 C47 C52 . . . . -5.2(6) no
O17 C46 C47 C48 . . . . -3.4(6) no
O17 C46 C47 C52 . . . . 176.2(4) no
C46 C47 C48 C49 . . . . 179.7(4) no
C52 C47 C48 C49 . . . . 0.0(6) no
C46 C47 C52 C51 . . . . -179.8(4) no
C48 C47 C52 C51 . . . . -0.2(6) no
C47 C48 C49 O18 . . . . -179.7(4) no
C47 C48 C49 C50 . . . . -0.7(6) no
O18 C49 C50 O19 . . . . 0.3(6) no
O18 C49 C50 C51 . . . . -179.4(4) no
C48 C49 C50 O19 . . . . -178.8(4) no
C48 C49 C50 C51 . . . . 1.6(6) no
O19 C50 C51 O20 . . . . -3.9(7) no
O19 C50 C51 C52 . . . . 178.6(4) no
C49 C50 C51 O20 . . . . 175.7(4) no
C49 C50 C51 C52 . . . . -1.7(7) no
O20 C51 C52 C47 . . . . -176.2(4) no
C50 C51 C52 C47 . . . . 1.1(7) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079452
