#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/48/4504838.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_4504838
loop_
_publ_author_name
'Ballabh, Amar'
'Trivedi, Darshak R.'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Ascertaining the 1D Hydrogen-Bonded Network in Organic Ionic Solids
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1545
_journal_paper_doi               10.1021/cg050020i
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C35 H60 N2 O5'
_chemical_formula_weight         588.85
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9399(7)
_cell_length_b                   19.3683(15)
_cell_length_c                   20.2739(15)
_cell_measurement_temperature    100(2)
_cell_volume                     3510.4(5)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SMART 3'
_computing_molecular_graphics    'PLATON, MERCURY 1.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS 97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       PHI-OMEGA
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21197
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        <10%
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.96mm
_exptl_crystal_size_mid          0.54mm
_exptl_crystal_size_min          0.36mm
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.4(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         8131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0399
_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)+(0.0567P)²+0.4686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                7559
_reflns_number_total             8131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            15_final.cif
_cod_data_source_block           ab0560rm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' 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 2(1)2(1)2(1)'
_cod_database_code               4504838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
N1 N 0.78151(13) 0.26282(5) 0.27126(5) 0.0161(2) Uani 1 1 d .
H2N H 0.8785 0.2508 0.2680 0.019 Uiso 1 1 calc R
H1N H 0.7741 0.3069 0.2578 0.019 Uiso 1 1 calc R
N2 N 0.83495(13) 0.88462(5) 0.22741(5) 0.0151(2) Uani 1 1 d .
H3N H 0.9322 0.8958 0.2231 0.018 Uiso 1 1 calc R
H4N H 0.8246 0.8406 0.2139 0.018 Uiso 1 1 calc R
O1 O 0.73326(12) 0.39248(5) 0.22217(5) 0.0222(2) Uani 1 1 d .
O1W O 0.01884(14) 0.06128(6) 0.13117(5) 0.0327(3) Uani 1 1 d .
H1O H 0.0458 0.0306 0.1564 0.049 Uiso 1 1 calc R
O2 O 0.89545(11) 0.45464(5) 0.28143(4) 0.0203(2) Uani 1 1 d .
O3 O 0.94689(11) 0.70353(5) 0.23488(5) 0.0219(2) Uani 1 1 d .
O4 O 0.77400(12) 0.75847(5) 0.17494(5) 0.0217(2) Uani 1 1 d .
C1 C 0.79288(15) 0.44831(6) 0.23869(6) 0.0176(3) Uani 1 1 d .
C1' C 0.69408(16) 0.21875(6) 0.22378(6) 0.0185(3) Uani 1 1 d .
H1A H 0.7012 0.1705 0.2380 0.022 Uiso 1 1 calc R
C1W C 0.10175(15) 0.14568(5) 0.05641(9) 0.0506(5) Uani 1 1 d .
H3WC H 0.0057 0.1443 0.0353 0.076 Uiso 1 1 calc R
H1WA H 0.1770 0.1574 0.0246 0.076 Uiso 1 1 calc R
H2WB H 0.1006 0.1798 0.0908 0.076 Uiso 1 1 calc R
C2 C 0.74077(12) 0.51315(4) 0.20371(4) 0.0166(3) Uani 1 1 d R
C2' C 0.76609(10) 0.22557(4) 0.15577(5) 0.0244(3) Uani 1 1 d R
H2B H 0.7653 0.2736 0.1422 0.029 Uiso 1 1 calc R
H2A H 0.8693 0.2103 0.1579 0.029 Uiso 1 1 calc R
C2W C 0.13609(19) 0.07599(8) 0.08559(8) 0.0298(3) Uani 1 1 d .
H2WA H 0.2310 0.0787 0.1096 0.036 Uiso 1 1 calc R
C3 C 0.62617(16) 0.50937(7) 0.15724(7) 0.0208(3) Uani 1 1 d .
H3 H 0.5813 0.4671 0.1482 0.025 Uiso 1 1 calc R
C3' C 0.68111(19) 0.18217(9) 0.10540(8) 0.0313(4) Uani 1 1 d .
H3A H 0.7245 0.1892 0.0621 0.038 Uiso 1 1 calc R
H3B H 0.6915 0.1337 0.1165 0.038 Uiso 1 1 calc R
C3W C 0.1473(2) 0.01994(10) 0.03407(9) 0.0399(4) Uani 1 1 d .
H3WC H 0.1712 -0.0231 0.0550 0.060 Uiso 1 1 calc R
H3WA H 0.2243 0.0315 0.0030 0.060 Uiso 1 1 calc R
H3WB H 0.0533 0.0158 0.0115 0.060 Uiso 1 1 calc R
C4 C 0.57853(17) 0.56815(7) 0.12439(7) 0.0232(3) Uani 1 1 d .
H4 H 0.5021 0.5652 0.0934 0.028 Uiso 1 1 calc R
C4' C 0.51567(19) 0.20096(10) 0.10334(7) 0.0332(4) Uani 1 1 d .
H4B H 0.4640 0.1703 0.0732 0.040 Uiso 1 1 calc R
H4A H 0.5044 0.2478 0.0871 0.040 Uiso 1 1 calc R
C5 C 0.64497(16) 0.63149(7) 0.13779(7) 0.0196(3) Uani 1 1 d .
H5 H 0.6123 0.6709 0.1160 0.023 Uiso 1 1 calc R
C5' C 0.44559(18) 0.19524(9) 0.17168(8) 0.0312(3) Uani 1 1 d .
H5B H 0.4467 0.1474 0.1857 0.037 Uiso 1 1 calc R
H5A H 0.3422 0.2103 0.1697 0.037 Uiso 1 1 calc R
C6 C 0.76008(15) 0.63613(6) 0.18370(6) 0.0160(2) Uani 1 1 d .
C6' C 0.53048(16) 0.23939(8) 0.22223(7) 0.0236(3) Uani 1 1 d .
H6B H 0.5219 0.2878 0.2105 0.028 Uiso 1 1 calc R
H6A H 0.4868 0.2331 0.2656 0.028 Uiso 1 1 calc R
C7 C 0.80786(15) 0.57686(6) 0.21630(6) 0.0162(3) Uani 1 1 d .
H7 H 0.8853 0.5797 0.2468 0.019 Uiso 1 1 calc R
C7' C 0.73935(16) 0.26036(6) 0.34276(6) 0.0172(3) Uani 1 1 d .
H7A H 0.6359 0.2763 0.3475 0.021 Uiso 1 1 calc R
C8 C 0.83345(16) 0.70495(6) 0.19902(6) 0.0173(3) Uani 1 1 d .
C8' C 0.75158(17) 0.18740(6) 0.37063(6) 0.0211(3) Uani 1 1 d .
H8B H 0.8518 0.1697 0.3634 0.025 Uiso 1 1 calc R
H8A H 0.6816 0.1573 0.3481 0.025 Uiso 1 1 calc R
C9' C 0.71712(19) 0.18813(7) 0.44471(7) 0.0271(3) Uani 1 1 d .
H9A H 0.6139 0.2019 0.4513 0.033 Uiso 1 1 calc R
H9B H 0.7291 0.1419 0.4623 0.033 Uiso 1 1 calc R
C10' C 0.81941(19) 0.23750(7) 0.48234(7) 0.0269(3) Uani 1 1 d .
H10B H 0.9220 0.2215 0.4794 0.032 Uiso 1 1 calc R
H10A H 0.7910 0.2383 0.5285 0.032 Uiso 1 1 calc R
C11' C 0.80799(18) 0.31033(7) 0.45368(7) 0.0235(3) Uani 1 1 d .
H11A H 0.8780 0.3405 0.4762 0.028 Uiso 1 1 calc R
H11B H 0.7079 0.3282 0.4609 0.028 Uiso 1 1 calc R
C12' C 0.84246(17) 0.31009(7) 0.37959(6) 0.0196(3) Uani 1 1 d .
H12B H 0.8298 0.3563 0.3621 0.024 Uiso 1 1 calc R
H12A H 0.9457 0.2965 0.3727 0.024 Uiso 1 1 calc R
C13' C 0.74644(16) 0.92980(6) 0.18174(6) 0.0165(3) Uani 1 1 d .
H13A H 0.7625 0.9781 0.1942 0.020 Uiso 1 1 calc R
C14' C 0.57928(16) 0.91414(7) 0.18554(7) 0.0223(3) Uani 1 1 d .
H14B H 0.5433 0.9232 0.2298 0.027 Uiso 1 1 calc R
H14A H 0.5622 0.8657 0.1758 0.027 Uiso 1 1 calc R
C15' C 0.49349(17) 0.95889(8) 0.13629(7) 0.0285(3) Uani 1 1 d .
H15B H 0.3886 0.9461 0.1370 0.034 Uiso 1 1 calc R
H15A H 0.5010 1.0069 0.1494 0.034 Uiso 1 1 calc R
C16' C 0.55414(18) 0.95067(8) 0.06633(7) 0.0282(3) Uani 1 1 d .
H16A H 0.5362 0.9039 0.0511 0.034 Uiso 1 1 calc R
H16B H 0.5021 0.9821 0.0370 0.034 Uiso 1 1 calc R
C17' C 0.72126(17) 0.96581(7) 0.06444(6) 0.0211(3) Uani 1 1 d .
H17B H 0.7384 1.0137 0.0764 0.025 Uiso 1 1 calc R
H17A H 0.7585 0.9589 0.0200 0.025 Uiso 1 1 calc R
C18' C 0.80628(16) 0.91888(6) 0.11196(6) 0.0179(3) Uani 1 1 d .
H18A H 0.9122 0.9296 0.1105 0.022 Uiso 1 1 calc R
H18B H 0.7933 0.8710 0.0991 0.022 Uiso 1 1 calc R
C19' C 0.79571(16) 0.88772(7) 0.29946(6) 0.0173(3) Uani 1 1 d .
H19A H 0.6934 0.8706 0.3054 0.021 Uiso 1 1 calc R
C20' C 0.80468(17) 0.96158(7) 0.32517(6) 0.0214(3) Uani 1 1 d .
H20A H 0.7283 0.9895 0.3040 0.026 Uiso 1 1 calc R
H20B H 0.9015 0.9811 0.3142 0.026 Uiso 1 1 calc R
C21' C 0.7824(2) 0.96330(8) 0.40006(7) 0.0281(3) Uani 1 1 d .
H21A H 0.7966 1.0102 0.4157 0.034 Uiso 1 1 calc R
H21B H 0.6806 0.9497 0.4103 0.034 Uiso 1 1 calc R
C22' C 0.89038(19) 0.91562(7) 0.43603(7) 0.0271(3) Uani 1 1 d .
H22B H 0.8690 0.9164 0.4829 0.033 Uiso 1 1 calc R
H22A H 0.9920 0.9318 0.4296 0.033 Uiso 1 1 calc R
C23' C 0.87612(19) 0.84185(7) 0.41024(7) 0.0243(3) Uani 1 1 d .
H23A H 0.9482 0.8125 0.4324 0.029 Uiso 1 1 calc R
H23B H 0.7768 0.8244 0.4198 0.029 Uiso 1 1 calc R
C24' C 0.90359(16) 0.83976(7) 0.33596(6) 0.0190(3) Uani 1 1 d .
H24A H 0.8906 0.7929 0.3201 0.023 Uiso 1 1 calc R
H24B H 1.0057 0.8537 0.3268 0.023 Uiso 1 1 calc 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
C7' N1 C1' 118.03(10) . .
C7' N1 H2N 107.8 . .
C1' N1 H2N 107.8 . .
C7' N1 H1N 107.8 . .
C1' N1 H1N 107.8 . .
H2N N1 H1N 107.1 . .
C13' N2 C19' 116.96(10) . .
C13' N2 H3N 108.1 . .
C19' N2 H3N 108.1 . .
C13' N2 H4N 108.1 . .
C19' N2 H4N 108.1 . .
H3N N2 H4N 107.3 . .
O1 O1 C1 0(10) 1 .
C2W O1W H1O 109.5 . .
O4 O4 C8 0(10) 1 .
O1 C1 O1 0.00(13) 1 .
O1 C1 O2 125.08(12) 1 .
O1 C1 O2 125.08(12) . .
O1 C1 C2 117.38(11) 1 .
O1 C1 C2 117.38(11) . .
O2 C1 C2 117.53(11) . .
N1 C1' C6' 111.39(10) . .
N1 C1' C2' 108.02(10) . .
C6' C1' C2' 111.40(11) . .
N1 C1' H1A 108.7 . .
C6' C1' H1A 108.7 . .
C2' C1' H1A 108.7 . .
C2W C1W H3WC 109.5 . .
C2W C1W H1WA 109.5 . .
H3WC C1W H1WA 109.5 . .
C2W C1W H2WB 109.5 . .
H3WC C1W H2WB 109.5 . .
H1WA C1W H2WB 109.5 . .
C3 C2 C7 119.09(10) . .
C3 C2 C1 119.91(9) . .
C7 C2 C1 120.99(10) . .
C3' C2' C1' 110.29(9) . .
C3' C2' H2B 109.6 . .
C1' C2' H2B 109.6 . .
C3' C2' H2A 109.6 . .
C1' C2' H2A 109.6 . .
H2B C2' H2A 108.1 . .
O1W C2W C1W 106.49(14) . .
O1W C2W C3W 110.68(13) . .
C1W C2W C3W 112.73(14) . .
O1W C2W H2WA 108.9 . .
C1W C2W H2WA 108.9 . .
C3W C2W H2WA 108.9 . .
C4 C3 C2 120.49(12) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C4' C3' C2' 111.73(12) . .
C4' C3' H3A 109.3 . .
C2' C3' H3A 109.3 . .
C4' C3' H3B 109.3 . .
C2' C3' H3B 109.3 . .
H3A C3' H3B 107.9 . .
C2W C3W H3WC 109.5 . .
C2W C3W H3WA 109.5 . .
H3WC C3W H3WA 109.5 . .
C2W C3W H3WB 109.5 . .
H3WC C3W H3WB 109.5 . .
H3WA C3W H3WB 109.5 . .
C3 C4 C5 119.98(13) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C3' C4' C5' 110.89(14) . .
C3' C4' H4B 109.5 . .
C5' C4' H4B 109.5 . .
C3' C4' H4A 109.5 . .
C5' C4' H4A 109.5 . .
H4B C4' H4A 108.0 . .
C4 C5 C6 120.28(12) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C4' C5' C6' 111.29(13) . .
C4' C5' H5B 109.4 . .
C6' C5' H5B 109.4 . .
C4' C5' H5A 109.4 . .
C6' C5' H5A 109.4 . .
H5B C5' H5A 108.0 . .
C5 C6 C7 119.46(11) . .
C5 C6 C8 120.90(11) . .
C7 C6 C8 119.64(12) . .
C1' C6' C5' 110.11(12) . .
C1' C6' H6B 109.6 . .
C5' C6' H6B 109.6 . .
C1' C6' H6A 109.6 . .
C5' C6' H6A 109.6 . .
H6B C6' H6A 108.2 . .
C6 C7 C2 120.70(11) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
N1 C7' C8' 111.69(10) . .
N1 C7' C12' 107.51(10) . .
C8' C7' C12' 111.07(11) . .
N1 C7' H7A 108.8 . .
C8' C7' H7A 108.8 . .
C12' C7' H7A 108.8 . .
O3 C8 O4 125.81(12) . 1
O3 C8 O4 125.81(12) . .
O4 C8 O4 0.00(11) 1 .
O3 C8 C6 116.81(11) . .
O4 C8 C6 117.38(12) 1 .
O4 C8 C6 117.38(12) . .
C7' C8' C9' 109.87(11) . .
C7' C8' H8B 109.7 . .
C9' C8' H8B 109.7 . .
C7' C8' H8A 109.7 . .
C9' C8' H8A 109.7 . .
H8B C8' H8A 108.2 . .
C10' C9' C8' 112.01(12) . .
C10' C9' H9A 109.2 . .
C8' C9' H9A 109.2 . .
C10' C9' H9B 109.2 . .
C8' C9' H9B 109.2 . .
H9A C9' H9B 107.9 . .
C9' C10' C11' 110.36(12) . .
C9' C10' H10B 109.6 . .
C11' C10' H10B 109.6 . .
C9' C10' H10A 109.6 . .
C11' C10' H10A 109.6 . .
H10B C10' H10A 108.1 . .
C10' C11' C12' 110.85(11) . .
C10' C11' H11A 109.5 . .
C12' C11' H11A 109.5 . .
C10' C11' H11B 109.5 . .
C12' C11' H11B 109.5 . .
H11A C11' H11B 108.1 . .
C7' C12' C11' 111.06(11) . .
C7' C12' H12B 109.4 . .
C11' C12' H12B 109.4 . .
C7' C12' H12A 109.4 . .
C11' C12' H12A 109.4 . .
H12B C12' H12A 108.0 . .
N2 C13' C14' 111.68(10) . .
N2 C13' C18' 107.84(10) . .
C14' C13' C18' 111.22(11) . .
N2 C13' H13A 108.7 . .
C14' C13' H13A 108.7 . .
C18' C13' H13A 108.7 . .
C13' C14' C15' 110.21(11) . .
C13' C14' H14B 109.6 . .
C15' C14' H14B 109.6 . .
C13' C14' H14A 109.6 . .
C15' C14' H14A 109.6 . .
H14B C14' H14A 108.1 . .
C16' C15' C14' 111.69(13) . .
C16' C15' H15B 109.3 . .
C14' C15' H15B 109.3 . .
C16' C15' H15A 109.3 . .
C14' C15' H15A 109.3 . .
H15B C15' H15A 107.9 . .
C17' C16' C15' 110.59(12) . .
C17' C16' H16A 109.5 . .
C15' C16' H16A 109.5 . .
C17' C16' H16B 109.5 . .
C15' C16' H16B 109.5 . .
H16A C16' H16B 108.1 . .
C16' C17' C18' 110.96(11) . .
C16' C17' H17B 109.4 . .
C18' C17' H17B 109.4 . .
C16' C17' H17A 109.4 . .
C18' C17' H17A 109.4 . .
H17B C17' H17A 108.0 . .
C17' C18' C13' 109.13(11) . .
C17' C18' H18A 109.9 . .
C13' C18' H18A 109.9 . .
C17' C18' H18B 109.9 . .
C13' C18' H18B 109.9 . .
H18A C18' H18B 108.3 . .
N2 C19' C20' 110.94(10) . .
N2 C19' C24' 107.38(10) . .
C20' C19' C24' 111.78(11) . .
N2 C19' H19A 108.9 . .
C20' C19' H19A 108.9 . .
C24' C19' H19A 108.9 . .
C19' C20' C21' 110.65(11) . .
C19' C20' H20A 109.5 . .
C21' C20' H20A 109.5 . .
C19' C20' H20B 109.5 . .
C21' C20' H20B 109.5 . .
H20A C20' H20B 108.1 . .
C22' C21' C20' 112.29(12) . .
C22' C21' H21A 109.1 . .
C20' C21' H21A 109.1 . .
C22' C21' H21B 109.1 . .
C20' C21' H21B 109.1 . .
H21A C21' H21B 107.9 . .
C21' C22' C23' 110.53(12) . .
C21' C22' H22B 109.5 . .
C23' C22' H22B 109.5 . .
C21' C22' H22A 109.5 . .
C23' C22' H22A 109.5 . .
H22B C22' H22A 108.1 . .
C24' C23' C22' 110.44(11) . .
C24' C23' H23A 109.6 . .
C22' C23' H23A 109.6 . .
C24' C23' H23B 109.6 . .
C22' C23' H23B 109.6 . .
H23A C23' H23B 108.1 . .
C23' C24' C19' 111.09(11) . .
C23' C24' H24A 109.4 . .
C19' C24' H24A 109.4 . .
C23' C24' H24B 109.4 . .
C19' C24' H24B 109.4 . .
H24A C24' H24B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C7' 1.4986(16) .
N1 C1' 1.5053(16) .
N1 H2N 0.9000 .
N1 H1N 0.9000 .
N2 C13' 1.4997(16) .
N2 C19' 1.5034(16) .
N2 H3N 0.9000 .
N2 H4N 0.9000 .
O1 O1 0.000(3) 1
O1 C1 1.2512(16) .
O1W C2W 1.426(2) .
O1W H1O 0.8200 .
O2 C1 1.2675(17) .
O3 C8 1.2481(17) .
O4 O4 0.000(3) 1
O4 C8 1.2631(16) .
C1 O1 1.2512(16) 1
C1 C2 1.5157(15) .
C1' C6' 1.517(2) .
C1' C2' 1.5275(16) .
C1' H1A 0.9800 .
C1W C2W 1.5054(17) .
C1W H3WC 0.9600 .
C1W H1WA 0.9600 .
C1W H2WB 0.9600 .
C2 C3 1.3937(17) .
C2 C7 1.3955(15) .
C2' C3' 1.5252(17) .
C2' H2B 0.9700 .
C2' H2A 0.9700 .
C2W C3W 1.510(2) .
C2W H2WA 0.9800 .
C3 C4 1.3861(19) .
C3 H3 0.9300 .
C3' C4' 1.524(2) .
C3' H3A 0.9700 .
C3' H3B 0.9700 .
C3W H3WC 0.9600 .
C3W H3WA 0.9600 .
C3W H3WB 0.9600 .
C4 C5 1.3899(19) .
C4 H4 0.9300 .
C4' C5' 1.525(2) .
C4' H4B 0.9700 .
C4' H4A 0.9700 .
C5 C6 1.3905(19) .
C5 H5 0.9300 .
C5' C6' 1.535(2) .
C5' H5B 0.9700 .
C5' H5A 0.9700 .
C6 C7 1.3918(17) .
C6 C8 1.5177(17) .
C6' H6B 0.9700 .
C6' H6A 0.9700 .
C7 H7 0.9300 .
C7' C8' 1.5259(17) .
C7' C12' 1.5280(18) .
C7' H7A 0.9800 .
C8 O4 1.2631(16) 1
C8' C9' 1.5331(18) .
C8' H8B 0.9700 .
C8' H8A 0.9700 .
C9' C10' 1.527(2) .
C9' H9A 0.9700 .
C9' H9B 0.9700 .
C10' C11' 1.5289(19) .
C10' H10B 0.9700 .
C10' H10A 0.9700 .
C11' C12' 1.5335(18) .
C11' H11A 0.9700 .
C11' H11B 0.9700 .
C12' H12B 0.9700 .
C12' H12A 0.9700 .
C13' C14' 1.527(2) .
C13' C18' 1.5273(17) .
C13' H13A 0.9800 .
C14' C15' 1.5287(19) .
C14' H14B 0.9700 .
C14' H14A 0.9700 .
C15' C16' 1.527(2) .
C15' H15B 0.9700 .
C15' H15A 0.9700 .
C16' C17' 1.523(2) .
C16' H16A 0.9700 .
C16' H16B 0.9700 .
C17' C18' 1.5272(18) .
C17' H17B 0.9700 .
C17' H17A 0.9700 .
C18' H18A 0.9700 .
C18' H18B 0.9700 .
C19' C20' 1.5246(18) .
C19' C24' 1.5300(18) .
C19' H19A 0.9800 .
C20' C21' 1.5315(18) .
C20' H20A 0.9700 .
C20' H20B 0.9700 .
C21' C22' 1.522(2) .
C21' H21A 0.9700 .
C21' H21B 0.9700 .
C22' C23' 1.527(2) .
C22' H22B 0.9700 .
C22' H22A 0.9700 .
C23' C24' 1.5262(18) .
C23' H23A 0.9700 .
C23' H23B 0.9700 .
C24' H24A 0.9700 .
C24' H24B 0.9700 .
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
N1 H2N O3 0.90 1.81 2.6888(15) 164.5 3_745
N1 H1N O1 0.90 1.84 2.7356(14) 170.8 1
N2 H3N O2 0.90 1.92 2.7713(15) 157.3 3_755
N2 H4N O4 0.90 1.83 2.7201(14) 168.1 1
O1W H1O O2 0.82 2.01 2.8271(14) 178.1 3_645
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145643
