#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305592.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_4305592
loop_
_publ_author_name
'Desmond J. Hubbard'
'Alexander R. Johnston'
'Hernan Sanchez Casalongue'
'Amy Narducci Sarjeant'
'Alexander J. Norquist'
_publ_section_title
;
Synthetic Approaches for Noncentrosymmetric Molybdates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8518
_journal_page_last               8525
_journal_paper_doi               10.1021/ic800572g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C12 H36 Mo8 N4 O26'
_chemical_formula_sum            'C12 H36 Mo8 N4 O26'
_chemical_formula_weight         1419.95
_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
_audit_creation_date             07-12-02
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                104.13(2)
_cell_angle_beta                 103.93(2)
_cell_angle_gamma                95.297(17)
_cell_formula_units_Z            1
_cell_length_a                   9.0306(16)
_cell_length_b                   9.633(2)
_cell_length_c                   10.538(3)
_cell_measurement_reflns_used    4508
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.7170
_cell_measurement_theta_min      4.1102
_cell_volume                     851.6(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9627
_diffrn_reflns_theta_full        25.599
_diffrn_reflns_theta_max         29.766
_diffrn_reflns_theta_min         4.125
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.769
_exptl_crystal_description       rod
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.5841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.000314
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0927
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0708
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2352
_reflns_number_total             4381
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          2.314(18)
_oxford_structure_analysis_title '7051550 Compound X'
_cod_data_source_file            ic800572g-file002_3.cif
_cod_data_source_block           x0264_compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4305592
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mo1 Mo 0.35691(6) 0.26580(5) 0.40170(5) 0.0051 1.0000 Uani . . . . . .
Mo2 Mo 0.62705(6) 0.39980(5) 0.71214(5) 0.0051 1.0000 Uani . . . . . .
Mo3 Mo 0.67687(6) 0.10618(5) 0.51541(5) 0.0048 1.0000 Uani . . . . . .
Mo4 Mo 0.39329(6) -0.03766(5) 0.20608(5) 0.0052 1.0000 Uani . . . . . .
O1 O 0.1621(5) 0.2302(4) 0.3398(4) 0.0120 1.0000 Uani . . . . . .
O2 O 0.4039(5) 0.4353(4) 0.3594(4) 0.0108 1.0000 Uani . . . . . .
O3 O 0.3810(5) 0.3321(4) 0.5802(4) 0.0071 1.0000 Uani . . . . . .
O4 O 0.4217(5) 0.1624(4) 0.2376(4) 0.0080 1.0000 Uani . . . . . .
O5 O 0.6328(5) 0.2896(4) 0.5063(4) 0.0068 1.0000 Uani . . . . . .
O6 O 0.3910(5) 0.0614(4) 0.4228(4) 0.0068 1.0000 Uani . . . . . .
O7 O 0.5484(5) 0.4456(4) 0.8470(4) 0.0089 1.0000 Uani . . . . . .
O8 O 0.8211(5) 0.4449(4) 0.7834(4) 0.0114 1.0000 Uani . . . . . .
O9 O 0.6093(5) 0.1911(4) 0.6969(4) 0.0053 1.0000 Uani . . . . . .
O10 O 0.8715(5) 0.1344(4) 0.5842(4) 0.0094 1.0000 Uani . . . . . .
O11 O 0.6444(5) 0.0122(4) 0.3458(4) 0.0091 1.0000 Uani . . . . . .
O12 O 0.4807(5) -0.1057(4) 0.0832(4) 0.0098 1.0000 Uani . . . . . .
O13 O 0.1976(5) -0.0840(4) 0.1268(4) 0.0103 1.0000 Uani . . . . . .
N1 N 0.2358(6) 0.5029(5) 0.7593(5) 0.0115 1.0000 Uani . . . . . .
N2 N 0.1067(6) 0.1684(6) 0.8591(5) 0.0148 1.0000 Uani . . . . . .
C1 C 0.1874(8) 0.4188(6) 0.8480(6) 0.0124 1.0000 Uani . . . . . .
C2 C 0.1928(7) 0.2588(6) 0.7944(6) 0.0106 1.0000 Uani . . . . . .
C3 C 0.3004(8) 0.6585(7) 0.8368(7) 0.0210 1.0000 Uani . . . . . .
C4 C 0.1133(8) 0.4930(8) 0.6364(7) 0.0218 1.0000 Uani . . . . . .
C5 C 0.1219(7) 0.0144(6) 0.8120(7) 0.0137 1.0000 Uani . . . . . .
C6 C 0.1581(8) 0.2200(7) 1.0111(6) 0.0156 1.0000 Uani . . . . . .
H1 H 0.3219 0.4586 0.7292 0.0130 1.0000 Uiso R . . . . .
H2 H 0.0834 0.4330 0.8517 0.0170 1.0000 Uiso R . . . . .
H3 H 0.2576 0.4549 0.9389 0.0170 1.0000 Uiso R . . . . .
H4 H 0.2992 0.2423 0.8120 0.0139 1.0000 Uiso R . . . . .
H5 H 0.1441 0.2282 0.6971 0.0144 1.0000 Uiso R . . . . .
H6 H -0.0053 0.1764 0.8294 0.0169 1.0000 Uiso R . . . . .
H7 H 0.3399 0.7072 0.7796 0.0300 1.0000 Uiso R . . . . .
H8 H 0.2183 0.7038 0.8637 0.0301 1.0000 Uiso R . . . . .
H9 H 0.3811 0.6614 0.9161 0.0299 1.0000 Uiso R . . . . .
H10 H 0.0309 0.5394 0.6619 0.0329 1.0000 Uiso R . . . . .
H11 H 0.0742 0.3926 0.5892 0.0329 1.0000 Uiso R . . . . .
H12 H 0.1539 0.5407 0.5790 0.0330 1.0000 Uiso R . . . . .
H13 H 0.0578 -0.0436 0.8460 0.0222 1.0000 Uiso R . . . . .
H14 H 0.2277 0.0042 0.8453 0.0220 1.0000 Uiso R . . . . .
H15 H 0.0916 -0.0164 0.7145 0.0219 1.0000 Uiso R . . . . .
H16 H 0.1302 0.3137 1.0415 0.0208 1.0000 Uiso R . . . . .
H17 H 0.1096 0.1531 1.0490 0.0209 1.0000 Uiso R . . . . .
H18 H 0.2684 0.2258 1.0416 0.0210 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mo3 . Mo1 . Mo4 . 62.48(3) yes
Mo3 . Mo1 . O1 . 142.31(14) yes
Mo4 . Mo1 . O1 . 91.63(15) yes
Mo3 . Mo1 . O2 . 114.46(13) yes
Mo4 . Mo1 . O2 . 119.28(14) yes
O1 . Mo1 . O2 . 101.8(2) yes
Mo3 . Mo1 . O3 . 81.62(13) yes
Mo4 . Mo1 . O3 . 134.02(13) yes
O1 . Mo1 . O3 . 102.0(2) yes
O2 . Mo1 . O3 . 100.74(19) yes
Mo3 . Mo1 . O4 . 72.04(12) yes
Mo4 . Mo1 . O4 . 31.85(11) yes
O1 . Mo1 . O4 . 100.92(19) yes
O2 . Mo1 . O4 . 87.48(18) yes
O3 . Mo1 . O4 . 153.45(18) yes
Mo3 . Mo1 . O5 . 30.56(9) yes
Mo4 . Mo1 . O5 . 85.67(10) yes
O1 . Mo1 . O5 . 171.82(17) yes
O2 . Mo1 . O5 . 86.20(16) yes
O3 . Mo1 . O5 . 74.71(16) yes
Mo3 . Mo1 . O6 . 44.57(11) yes
Mo4 . Mo1 . O6 . 43.86(11) yes
O1 . Mo1 . O6 . 97.74(18) yes
O2 . Mo1 . O6 . 154.77(18) yes
O3 . Mo1 . O6 . 90.50(17) yes
O4 . Mo1 . O5 . 80.78(15) yes
O4 . Mo1 . O6 . 73.21(16) yes
O5 . Mo1 . O6 . 74.99(14) yes
O2 2_666 Mo2 . Mo3 . 118.56(13) yes
O2 2_666 Mo2 . O3 . 78.57(16) yes
Mo3 . Mo2 . O3 . 82.67(10) yes
O2 2_666 Mo2 . O5 . 84.43(17) yes
Mo3 . Mo2 . O5 . 34.20(10) yes
O3 . Mo2 . O5 . 71.94(15) yes
O2 2_666 Mo2 . O7 . 99.7(2) yes
Mo3 . Mo2 . O7 . 136.72(14) yes
O3 . Mo2 . O7 . 86.15(18) yes
O5 . Mo2 . O7 . 156.54(18) yes
O2 2_666 Mo2 . O8 . 97.93(19) yes
Mo3 . Mo2 . O8 . 90.27(15) yes
O3 . Mo2 . O8 . 169.26(18) yes
O5 . Mo2 . O8 . 97.70(18) yes
O7 . Mo2 . O8 . 104.5(2) yes
O2 2_666 Mo2 . O9 . 153.64(17) yes
Mo3 . Mo2 . O9 . 40.56(12) yes
O3 . Mo2 . O9 . 81.97(16) yes
O5 . Mo2 . O9 . 72.67(16) yes
O7 . Mo2 . O9 . 96.54(19) yes
O8 . Mo2 . O9 . 97.93(19) yes
Mo2 . Mo3 . Mo4 2_656 70.55(3) yes
Mo2 . Mo3 . O6 2_656 109.30(12) yes
Mo4 2_656 Mo3 . O6 2_656 40.77(12) yes
Mo2 . Mo3 . Mo1 . 61.55(3) yes
Mo4 2_656 Mo3 . Mo1 . 100.96(3) yes
O6 2_656 Mo3 . Mo1 . 109.19(12) yes
Mo2 . Mo3 . O5 . 41.17(12) yes
Mo4 2_656 Mo3 . O5 . 109.96(13) yes
O6 2_656 Mo3 . O5 . 141.66(17) yes
Mo1 . Mo3 . O5 . 41.53(13) yes
Mo2 . Mo3 . O6 . 85.33(10) yes
Mo4 2_656 Mo3 . O6 . 85.17(9) yes
O6 2_656 Mo3 . O6 . 76.16(17) yes
Mo1 . Mo3 . O6 . 35.90(9) yes
O5 . Mo3 . O6 . 77.28(16) yes
Mo2 . Mo3 . O9 . 36.63(10) yes
Mo4 2_656 Mo3 . O9 . 34.45(10) yes
O6 2_656 Mo3 . O9 . 72.80(15) yes
Mo1 . Mo3 . O9 . 76.80(11) yes
O5 . Mo3 . O9 . 75.58(16) yes
Mo2 . Mo3 . O10 . 94.23(14) yes
Mo4 2_656 Mo3 . O10 . 92.53(14) yes
O6 2_656 Mo3 . O10 . 101.86(18) yes
Mo1 . Mo3 . O10 . 145.38(14) yes
O5 . Mo3 . O10 . 103.89(19) yes
Mo2 . Mo3 . O11 . 142.99(14) yes
Mo4 2_656 Mo3 . O11 . 136.86(14) yes
O6 2_656 Mo3 . O11 . 96.62(18) yes
Mo1 . Mo3 . O11 . 85.51(14) yes
O5 . Mo3 . O11 . 102.92(19) yes
O6 . Mo3 . O9 . 79.52(15) yes
O6 . Mo3 . O10 . 177.67(16) yes
O9 . Mo3 . O10 . 98.77(18) yes
O6 . Mo3 . O11 . 75.51(17) yes
O9 . Mo3 . O11 . 154.62(18) yes
O10 . Mo3 . O11 . 106.1(2) yes
Mo1 . Mo4 . Mo3 2_656 72.47(3) yes
Mo1 . Mo4 . O9 2_656 109.36(12) yes
Mo3 2_656 Mo4 . O9 2_656 37.45(11) yes
Mo1 . Mo4 . O4 . 35.03(13) yes
Mo3 2_656 Mo4 . O4 . 106.71(13) yes
O9 2_656 Mo4 . O4 . 141.55(17) yes
Mo1 . Mo4 . O6 . 39.64(10) yes
Mo3 2_656 Mo4 . O6 . 35.01(10) yes
O9 2_656 Mo4 . O6 . 70.13(15) yes
O4 . Mo4 . O6 . 72.15(16) yes
Mo1 . Mo4 . O11 . 83.93(10) yes
Mo3 2_656 Mo4 . O11 . 80.77(11) yes
O9 2_656 Mo4 . O11 . 78.61(16) yes
O4 . Mo4 . O11 . 82.30(17) yes
O6 . Mo4 . O11 . 70.78(15) yes
Mo1 . Mo4 . O12 . 141.58(14) yes
Mo3 2_656 Mo4 . O12 . 139.71(14) yes
O9 2_656 Mo4 . O12 . 103.14(18) yes
O4 . Mo4 . O12 . 107.25(19) yes
O6 . Mo4 . O12 . 153.62(18) yes
Mo1 . Mo4 . O13 . 93.61(14) yes
Mo3 2_656 Mo4 . O13 . 88.65(15) yes
O9 2_656 Mo4 . O13 . 92.57(19) yes
O4 . Mo4 . O13 . 101.59(19) yes
O6 . Mo4 . O13 . 100.82(18) yes
O11 . Mo4 . O12 . 82.93(18) yes
O11 . Mo4 . O13 . 169.40(18) yes
O12 . Mo4 . O13 . 105.0(2) yes
Mo2 2_666 O2 . Mo1 . 159.1(3) yes
Mo2 . O3 . Mo1 . 116.14(19) yes
Mo1 . O4 . Mo4 . 113.1(2) yes
Mo1 . O5 . Mo2 . 96.10(16) yes
Mo1 . O5 . Mo3 . 107.91(17) yes
Mo2 . O5 . Mo3 . 104.63(18) yes
Mo4 . O6 . Mo3 . 94.88(15) yes
Mo4 . O6 . Mo1 . 96.50(16) yes
Mo3 . O6 . Mo1 . 99.53(15) yes
Mo4 . O6 . Mo3 2_656 104.22(17) yes
Mo3 . O6 . Mo3 2_656 103.84(17) yes
Mo1 . O6 . Mo3 2_656 147.1(2) yes
Mo3 . O9 . Mo4 2_656 108.10(17) yes
Mo3 . O9 . Mo2 . 102.81(17) yes
Mo4 2_656 O9 . Mo2 . 146.5(2) yes
Mo4 . O11 . Mo3 . 118.4(2) yes
C1 . N1 . C3 . 111.6(5) yes
C1 . N1 . C4 . 113.2(5) yes
C3 . N1 . C4 . 111.1(5) yes
C2 . N2 . C5 . 110.6(5) yes
C2 . N2 . C6 . 112.3(5) yes
C5 . N2 . C6 . 110.4(5) yes
N1 . C1 . C2 . 111.0(5) yes
C1 . C2 . N2 . 111.5(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 . O1 . 1.693(4) yes
Mo1 . O2 . 1.834(4) yes
Mo1 . O3 . 1.784(4) yes
Mo1 . O4 . 2.019(4) yes
Mo1 . O5 . 2.434(4) yes
Mo1 . O6 . 2.077(4) yes
Mo2 . O2 2_666 1.933(4) yes
Mo2 . O3 . 2.258(4) yes
Mo2 . O5 . 2.186(4) yes
Mo2 . O7 . 1.720(4) yes
Mo2 . O8 . 1.700(4) yes
Mo2 . O9 . 1.966(4) yes
Mo3 . O6 2_656 1.982(4) yes
Mo3 . O5 . 1.866(4) yes
Mo3 . O6 . 2.486(4) yes
Mo3 . O9 . 2.142(4) yes
Mo3 . O10 . 1.700(4) yes
Mo3 . O11 . 1.735(4) yes
Mo4 . O9 2_656 1.993(4) yes
Mo4 . O4 . 1.856(4) yes
Mo4 . O6 . 2.256(4) yes
Mo4 . O11 . 2.321(4) yes
Mo4 . O12 . 1.704(4) yes
Mo4 . O13 . 1.727(4) yes
N1 . C1 . 1.491(8) yes
N1 . C3 . 1.506(8) yes
N1 . C4 . 1.463(8) yes
N1 . H1 . 1.000 no
N2 . C2 . 1.499(7) yes
N2 . C5 . 1.475(8) yes
N2 . C6 . 1.496(8) yes
N2 . H6 . 1.000 no
C1 . C2 . 1.516(8) yes
C1 . H2 . 0.970 no
C1 . H3 . 0.972 no
C2 . H4 . 0.969 no
C2 . H5 . 0.971 no
C3 . H7 . 0.960 no
C3 . H8 . 0.960 no
C3 . H9 . 0.960 no
C4 . H10 . 0.961 no
C4 . H11 . 0.962 no
C4 . H12 . 0.961 no
C5 . H13 . 0.955 no
C5 . H14 . 0.959 no
C5 . H15 . 0.959 no
C6 . H16 . 0.960 no
C6 . H17 . 0.963 no
C6 . H18 . 0.962 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H1 . O3 . 146 1.00 1.96 2.839(2) yes
N1 . H1 . O7 . 130 1.00 2.15 2.899(2) yes
N2 . H6 . O13 2_556 132 1.00 2.08 2.842(2) yes
