#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:52:30 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/62/1556278.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_1556278
loop_
_publ_author_name
'Sahoo, Pathik'
'Puranik, Vedavati G.'
'Patra, A. K.'
'Sastry, P. U.'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Ferrocene based organometallic gelators: a supramolecular synthon
 approach
;
_journal_issue                   7
_journal_name_full               'Soft Matter'
_journal_page_first              3634
_journal_paper_doi               10.1039/c0sm01148g
_journal_volume                  7
_journal_year                    2011
_chemical_formula_moiety         '2(C15 H27 N), C12 H8 Fe O4'
_chemical_formula_sum            'C42 H76 Fe N2 O4'
_chemical_formula_weight         728.90
_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_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.624(5)
_cell_angle_beta                 98.504(6)
_cell_angle_gamma                91.086(5)
_cell_formula_units_Z            1
_cell_length_a                   6.418(2)
_cell_length_b                   9.720(3)
_cell_length_c                   18.006(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1073.1(6)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Phi-Omega scan'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_correction_T_min  0.8852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NIDDLE
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0592
_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)+(0.0991P)²+0.4369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                3693
_reflns_number_total             3779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sm01148g.txt
_cod_data_source_block           pso736m
_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
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'TRICLINIC' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1556278
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
Fe1 Fe 0.5000 0.5000 0.5000 0.0415(2) Uani 1 2 d S
O2 O 0.0283(3) 0.2348(2) 0.46193(13) 0.0626(5) Uani 1 1 d .
O3 O 0.3187(3) 0.11921(19) 0.44725(12) 0.0571(5) Uani 1 1 d .
C4 C 0.2095(4) 0.2256(2) 0.44542(14) 0.0450(5) Uani 1 1 d .
C5 C 0.3034(4) 0.3469(3) 0.42260(14) 0.0452(5) Uani 1 1 d .
C6 C 0.5013(4) 0.3547(3) 0.39685(15) 0.0535(6) Uani 1 1 d .
H6 H 0.5975 0.2773 0.3870 0.064 Uiso 1 1 calc R
C7 C 0.5365(5) 0.4942(3) 0.38864(16) 0.0645(8) Uani 1 1 d .
H7 H 0.6614 0.5301 0.3724 0.077 Uiso 1 1 calc R
C8 C 0.3618(5) 0.5728(3) 0.40906(17) 0.0631(8) Uani 1 1 d .
H8 H 0.3449 0.6730 0.4095 0.076 Uiso 1 1 calc R
C9 C 0.2159(4) 0.4831(3) 0.42959(16) 0.0550(6) Uani 1 1 d .
H9 H 0.0805 0.5099 0.4463 0.066 Uiso 1 1 calc R
N10 N 1.2823(3) -0.0272(2) 0.55911(13) 0.0514(5) Uani 1 1 d .
H10A H 1.2641 0.0236 0.5241 0.077 Uiso 1 1 calc R
H10B H 1.1704 -0.0873 0.5520 0.077 Uiso 1 1 calc R
H10C H 1.3973 -0.0762 0.5537 0.077 Uiso 1 1 calc R
C11 C 1.3075(5) 0.0699(3) 0.63844(18) 0.0632(7) Uani 1 1 d .
H11A H 1.4232 0.1396 0.6446 0.076 Uiso 1 1 calc R
H11B H 1.3435 0.0153 0.6763 0.076 Uiso 1 1 calc R
C12 C 1.1119(5) 0.1459(3) 0.65429(17) 0.0615(7) Uani 1 1 d .
H12A H 0.9948 0.0762 0.6457 0.074 Uiso 1 1 calc R
H12B H 1.0797 0.2040 0.6179 0.074 Uiso 1 1 calc R
C13 C 1.1335(5) 0.2406(4) 0.73712(18) 0.0672(8) Uani 1 1 d .
H13A H 1.1737 0.1835 0.7734 0.081 Uiso 1 1 calc R
H13B H 1.2455 0.3136 0.7447 0.081 Uiso 1 1 calc R
C14 C 0.9333(5) 0.3112(4) 0.75500(18) 0.0689(8) Uani 1 1 d .
H14A H 0.8216 0.2377 0.7465 0.083 Uiso 1 1 calc R
H14B H 0.8941 0.3681 0.7185 0.083 Uiso 1 1 calc R
C15 C 0.9460(5) 0.4058(3) 0.83687(17) 0.0663(8) Uani 1 1 d .
H15A H 0.9788 0.3485 0.8736 0.080 Uiso 1 1 calc R
H15B H 1.0608 0.4775 0.8463 0.080 Uiso 1 1 calc R
C16 C 0.7443(5) 0.4796(4) 0.85167(18) 0.0699(8) Uani 1 1 d .
H16A H 0.7081 0.5325 0.8130 0.084 Uiso 1 1 calc R
H16B H 0.6314 0.4074 0.8444 0.084 Uiso 1 1 calc R
C17 C 0.7542(5) 0.5802(4) 0.93131(18) 0.0692(8) Uani 1 1 d .
H17A H 0.7855 0.5270 0.9701 0.083 Uiso 1 1 calc R
H17B H 0.8694 0.6511 0.9393 0.083 Uiso 1 1 calc R
C18 C 0.5539(5) 0.6556(4) 0.94380(19) 0.0713(8) Uani 1 1 d .
H18A H 0.4392 0.5844 0.9357 0.086 Uiso 1 1 calc R
H18B H 0.5225 0.7080 0.9046 0.086 Uiso 1 1 calc R
C19 C 0.5596(5) 0.7579(4) 1.0232(2) 0.0720(8) Uani 1 1 d .
H19A H 0.5905 0.7057 1.0624 0.086 Uiso 1 1 calc R
H19B H 0.6741 0.8294 1.0313 0.086 Uiso 1 1 calc R
C20 C 0.3587(5) 0.8320(4) 1.0344(2) 0.0745(9) Uani 1 1 d .
H20A H 0.2442 0.7601 1.0251 0.089 Uiso 1 1 calc R
H20B H 0.3294 0.8850 0.9955 0.089 Uiso 1 1 calc R
C21 C 0.3584(6) 0.9333(4) 1.1139(2) 0.0770(9) Uani 1 1 d .
H21A H 0.3870 0.8806 1.1531 0.092 Uiso 1 1 calc R
H21B H 0.4722 1.0057 1.1234 0.092 Uiso 1 1 calc R
C22 C 0.1554(6) 1.0055(4) 1.1232(3) 0.0932(12) Uani 1 1 d .
H22A H 0.1262 1.0565 1.0833 0.112 Uiso 1 1 calc R
H22B H 0.0423 0.9327 1.1141 0.112 Uiso 1 1 calc R
C23 C 0.1505(9) 1.1077(6) 1.2006(4) 0.131(2) Uani 1 1 d .
C24A C -0.0885(13) 1.1740(9) 1.1855(5) 0.094(2) Uiso 0.60 1 d P
C24B C -0.066(2) 1.1438(14) 1.2436(8) 0.108(3) Uiso 0.40 1 d P
C25A C -0.1224(13) 1.2817(8) 1.2536(5) 0.125(2) Uiso 0.79 1 d P
C25B C -0.051(5) 1.259(4) 1.2019(19) 0.124(8) Uiso 0.21 1 d P
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'
Fe Fe 0.3463 0.8444 '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
C5 Fe1 C5 179.998(2) . 2_666
C5 Fe1 C6 138.98(10) . 2_666
C5 Fe1 C6 41.02(10) 2_666 2_666
C5 Fe1 C6 41.02(10) . .
C5 Fe1 C6 138.98(10) 2_666 .
C6 Fe1 C6 179.999(1) 2_666 .
C5 Fe1 C8 111.08(11) . 2_666
C5 Fe1 C8 68.91(11) 2_666 2_666
C6 Fe1 C8 68.48(13) 2_666 2_666
C6 Fe1 C8 111.52(13) . 2_666
C5 Fe1 C8 68.92(11) . .
C5 Fe1 C8 111.09(11) 2_666 .
C6 Fe1 C8 111.52(13) 2_666 .
C6 Fe1 C8 68.48(13) . .
C8 Fe1 C8 180.000(1) 2_666 .
C5 Fe1 C9 41.22(10) . .
C5 Fe1 C9 138.78(10) 2_666 .
C6 Fe1 C9 111.14(12) 2_666 .
C6 Fe1 C9 68.86(12) . .
C8 Fe1 C9 139.31(12) 2_666 .
C8 Fe1 C9 40.69(12) . .
C5 Fe1 C9 138.78(10) . 2_666
C5 Fe1 C9 41.22(10) 2_666 2_666
C6 Fe1 C9 68.85(12) 2_666 2_666
C6 Fe1 C9 111.15(12) . 2_666
C8 Fe1 C9 40.69(12) 2_666 2_666
C8 Fe1 C9 139.31(12) . 2_666
C9 Fe1 C9 180.0 . 2_666
C5 Fe1 C7 68.89(11) . .
C5 Fe1 C7 111.11(11) 2_666 .
C6 Fe1 C7 139.23(11) 2_666 .
C6 Fe1 C7 40.77(11) . .
C8 Fe1 C7 139.53(14) 2_666 .
C8 Fe1 C7 40.47(14) . .
C9 Fe1 C7 68.49(13) . .
C9 Fe1 C7 111.51(13) 2_666 .
C5 Fe1 C7 111.11(11) . 2_666
C5 Fe1 C7 68.89(11) 2_666 2_666
C6 Fe1 C7 40.77(11) 2_666 2_666
C6 Fe1 C7 139.23(11) . 2_666
C8 Fe1 C7 40.47(14) 2_666 2_666
C8 Fe1 C7 139.53(14) . 2_666
C9 Fe1 C7 111.51(13) . 2_666
C9 Fe1 C7 68.49(13) 2_666 2_666
C7 Fe1 C7 180.00(18) . 2_666
O2 C4 O3 123.7(2) . .
O2 C4 C5 118.0(2) . .
O3 C4 C5 118.3(2) . .
C6 C5 C9 107.5(2) . .
C6 C5 C4 127.3(2) . .
C9 C5 C4 125.0(2) . .
C6 C5 Fe1 69.64(14) . .
C9 C5 Fe1 69.85(14) . .
C4 C5 Fe1 121.80(17) . .
C7 C6 C5 108.2(3) . .
C7 C6 Fe1 69.95(16) . .
C5 C6 Fe1 69.34(14) . .
C7 C6 H6 125.9 . .
C5 C6 H6 125.9 . .
Fe1 C6 H6 125.9 . .
C8 C7 C6 108.1(3) . .
C8 C7 Fe1 69.64(16) . .
C6 C7 Fe1 69.28(15) . .
C8 C7 H7 126.0 . .
C6 C7 H7 126.0 . .
Fe1 C7 H7 126.0 . .
C7 C8 C9 108.6(2) . .
C7 C8 Fe1 69.89(15) . .
C9 C8 Fe1 69.76(15) . .
C7 C8 H8 125.7 . .
C9 C8 H8 125.7 . .
Fe1 C8 H8 125.7 . .
C8 C9 C5 107.6(3) . .
C8 C9 Fe1 69.55(15) . .
C5 C9 Fe1 68.92(13) . .
C8 C9 H9 126.2 . .
C5 C9 H9 126.2 . .
Fe1 C9 H9 126.2 . .
C11 N10 H10A 109.5 . .
C11 N10 H10B 109.5 . .
H10A N10 H10B 109.5 . .
C11 N10 H10C 109.5 . .
H10A N10 H10C 109.5 . .
H10B N10 H10C 109.5 . .
N10 C11 C12 112.4(2) . .
N10 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
N10 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.9 . .
C11 C12 C13 112.6(2) . .
C11 C12 H12A 109.1 . .
C13 C12 H12A 109.1 . .
C11 C12 H12B 109.1 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C14 C13 C12 113.0(2) . .
C14 C13 H13A 109.0 . .
C12 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C13 C14 C15 115.1(3) . .
C13 C14 H14A 108.5 . .
C15 C14 H14A 108.5 . .
C13 C14 H14B 108.5 . .
C15 C14 H14B 108.5 . .
H14A C14 H14B 107.5 . .
C16 C15 C14 113.5(3) . .
C16 C15 H15A 108.9 . .
C14 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
C14 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
C17 C16 C15 115.1(3) . .
C17 C16 H16A 108.5 . .
C15 C16 H16A 108.5 . .
C17 C16 H16B 108.5 . .
C15 C16 H16B 108.5 . .
H16A C16 H16B 107.5 . .
C18 C17 C16 114.1(3) . .
C18 C17 H17A 108.7 . .
C16 C17 H17A 108.7 . .
C18 C17 H17B 108.7 . .
C16 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
C17 C18 C19 115.3(3) . .
C17 C18 H18A 108.5 . .
C19 C18 H18A 108.5 . .
C17 C18 H18B 108.5 . .
C19 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
C20 C19 C18 114.5(3) . .
C20 C19 H19A 108.6 . .
C18 C19 H19A 108.6 . .
C20 C19 H19B 108.6 . .
C18 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
C19 C20 C21 115.6(3) . .
C19 C20 H20A 108.4 . .
C21 C20 H20A 108.4 . .
C19 C20 H20B 108.4 . .
C21 C20 H20B 108.4 . .
H20A C20 H20B 107.4 . .
C22 C21 C20 114.3(3) . .
C22 C21 H21A 108.7 . .
C20 C21 H21A 108.7 . .
C22 C21 H21B 108.7 . .
C20 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C23 C22 C21 115.7(4) . .
C23 C22 H22A 108.3 . .
C21 C22 H22A 108.3 . .
C23 C22 H22B 108.3 . .
C21 C22 H22B 108.3 . .
H22A C22 H22B 107.4 . .
C22 C23 C24A 101.3(5) . .
C22 C23 C24B 125.5(6) . .
C24A C23 C24B 39.7(5) . .
C22 C23 C25B 116.1(11) . .
C24A C23 C25B 24.4(9) . .
C24B C23 C25B 47.8(10) . .
C25B C24A C24B 99(3) . .
C25B C24A C25A 47(2) . .
C24B C24A C25A 62.6(8) . .
C25B C24A C23 98(2) . .
C24B C24A C23 70.3(8) . .
C25A C24A C23 110.4(6) . .
C24A C24B C25A 69.4(9) . .
C24A C24B C25B 32.7(13) . .
C25A C24B C25B 43.5(12) . .
C24A C24B C23 70.0(8) . .
C25A C24B C23 114.2(10) . .
C25B C24B C23 76.0(14) . .
C25B C25A C24B 75.1(18) . .
C25B C25A C24A 34.3(18) . .
C24B C25A C24A 48.0(6) . .
C24A C25B C25A 98(3) . .
C24A C25B C24B 48.8(19) . .
C25A C25B C24B 61.4(17) . .
C24A C25B C23 58(2) . .
C25A C25B C23 112(2) . .
C24B C25B C23 56.2(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C5 2.027(2) .
Fe1 C5 2.027(2) 2_666
Fe1 C6 2.031(3) 2_666
Fe1 C6 2.031(3) .
Fe1 C8 2.037(3) 2_666
Fe1 C8 2.037(3) .
Fe1 C9 2.040(3) .
Fe1 C9 2.040(3) 2_666
Fe1 C7 2.040(3) .
Fe1 C7 2.040(3) 2_666
O2 C4 1.241(3) .
O3 C4 1.264(3) .
C4 C5 1.488(3) .
C5 C6 1.422(4) .
C5 C9 1.432(4) .
C6 C7 1.418(4) .
C6 H6 0.9800 .
C7 C8 1.410(5) .
C7 H7 0.9800 .
C8 C9 1.417(4) .
C8 H8 0.9800 .
C9 H9 0.9800 .
N10 C11 1.484(4) .
N10 H10A 0.8900 .
N10 H10B 0.8900 .
N10 H10C 0.8900 .
C11 C12 1.496(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.527(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.506(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.518(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.517(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.510(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.509(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.516(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.504(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.519(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.503(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.498(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24A 1.687(10) .
C23 C24B 1.690(14) .
C23 C25B 1.97(3) .
C24A C25B 0.82(3) .
C24A C24B 1.146(14) .
C24A C25A 1.444(11) .
C24B C25A 1.370(14) .
C24B C25B 1.51(3) .
C25A C25B 1.07(3) .
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
N10 H10A O3 0.89 1.92 2.777(3) 161.3 1_655
N10 H10B O2 0.89 1.84 2.725(3) 170.2 2_656
N10 H10C O3 0.89 1.88 2.737(3) 161.3 2_756
