#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/56/2225631.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_2225631
loop_
_publ_author_name
'Vidovic, Dragoslav'
'Jevtovic, Violeta'
_publ_section_title
;
 Bis[4-(2-carbamoylhydrazin-1-ylidene-κ²N¹,O)-5-hydroxymethyl-2-methylpyridinium-3-olato-κO³]cobalt(II)
 dinitrate dihydrate
;
_journal_coeditor_code           LH2980
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m408
_journal_page_last               m409
_journal_paper_doi               10.1107/S1600536810003570
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C9 H12 N4 O3)2] (N O3)2, 2H2 O'
_chemical_formula_moiety         'C18 H24 Co N8 O6 2+, 2(N O3 -), 2(H2 O)'
_chemical_formula_sum            'C18 H28 Co N10 O14'
_chemical_formula_weight         667.41
_chemical_name_systematic
;
Bis[4-(2-carbamoylhydrazin-1-ylidene-κ²N¹,O)-5-
hydroxymethyl-2-methylpyridinium-3-olato-κO³]cobalt(II)
dinitrate dihydrate
;
_space_group_IT_number           14
_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
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 106.5705(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.03580(10)
_cell_length_b                   18.4859(2)
_cell_length_c                   13.83800(10)
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2705.80(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'CAMERON (Watkin et al.,  1996) and SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CRYSTALS (Betteridge et al.,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al.,  2003)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Nonius KappaCCD'
_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  0.056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38405
_diffrn_reflns_theta_full        26.928
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         5.112
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       80(17)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.1374
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000842
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)²]²
 Ai are:
 0.444 0.165 0.244
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0413
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                4121
_reflns_number_total             6133
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2980.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/c'
_cod_original_formula_sum        'C18 H28 Co1 N10 O14'
_cod_database_code               2225631
_cod_database_fobs_code          2225631
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
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_adp_type
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.97214(3) 0.479038(15) 0.21508(2) 0.0178 Uani 1.0000 . .
O O2 1.10949(15) 0.41005(8) 0.18293(11) 0.0221 Uani 1.0000 . .
C C3 1.1436(2) 0.35913(12) 0.24402(16) 0.0197 Uani 1.0000 . .
N N4 1.22358(19) 0.30776(11) 0.23500(15) 0.0266 Uani 1.0000 . .
N N5 1.09857(18) 0.35397(10) 0.32629(14) 0.0237 Uani 1.0000 . .
N N6 1.01658(17) 0.40702(10) 0.33633(13) 0.0189 Uani 1.0000 . .
C C7 0.9609(2) 0.39890(12) 0.40564(16) 0.0191 Uani 1.0000 . .
C C8 0.8744(2) 0.45254(11) 0.42558(16) 0.0183 Uani 1.0000 . .
C C9 0.8127(2) 0.43675(12) 0.50011(16) 0.0200 Uani 1.0000 . .
C C10 0.8221(2) 0.36423(12) 0.55277(17) 0.0232 Uani 1.0000 . .
O O11 0.94816(15) 0.34273(8) 0.60528(11) 0.0235 Uani 1.0000 . .
C C12 0.7357(2) 0.48771(12) 0.52394(17) 0.0229 Uani 1.0000 . .
N N13 0.71667(17) 0.55170(10) 0.47433(14) 0.0226 Uani 1.0000 . .
C C14 0.7688(2) 0.56970(12) 0.40180(16) 0.0201 Uani 1.0000 . .
C C15 0.85115(19) 0.52005(12) 0.37386(15) 0.0186 Uani 1.0000 . .
O O16 0.90135(15) 0.54119(8) 0.30417(12) 0.0230 Uani 1.0000 . .
C C17 0.7403(2) 0.64164(12) 0.35176(18) 0.0256 Uani 1.0000 . .
O O18 1.11612(15) 0.55823(9) 0.23239(11) 0.0246 Uani 1.0000 . .
C C19 1.1000(2) 0.59940(12) 0.15863(16) 0.0195 Uani 1.0000 . .
N N20 0.99748(17) 0.59111(10) 0.07567(14) 0.0211 Uani 1.0000 . .
N N21 0.91416(17) 0.53710(9) 0.08134(13) 0.0187 Uani 1.0000 . .
C C22 0.8162(2) 0.52824(12) 0.00484(16) 0.0191 Uani 1.0000 . .
C C23 0.7192(2) 0.47389(12) 0.00103(16) 0.0197 Uani 1.0000 . .
C C24 0.7303(2) 0.42092(12) 0.07771(17) 0.0212 Uani 1.0000 . .
O O25 0.82772(15) 0.41181(8) 0.15522(12) 0.0231 Uani 1.0000 . .
C C26 0.6286(2) 0.37144(13) 0.06785(18) 0.0271 Uani 1.0000 . .
N N27 0.52905(19) 0.37585(12) -0.01369(16) 0.0308 Uani 1.0000 . .
C C28 0.5171(2) 0.42374(14) -0.08929(18) 0.0288 Uani 1.0000 . .
C C29 0.6111(2) 0.47329(13) -0.08471(16) 0.0225 Uani 1.0000 . .
C C30 0.5993(2) 0.52333(13) -0.17260(16) 0.0253 Uani 1.0000 . .
O O31 0.49006(17) 0.50463(10) -0.25181(14) 0.0361 Uani 1.0000 . .
C C32 0.6314(3) 0.31578(15) 0.1459(2) 0.0380 Uani 1.0000 . .
N N33 1.17911(19) 0.65324(11) 0.15436(15) 0.0266 Uani 1.0000 . .
O O34 0.92284(17) 0.30192(9) 0.05176(13) 0.0298 Uani 1.0000 . .
O O35 0.71622(18) 0.80490(10) 0.60566(13) 0.0335 Uani 1.0000 . .
N N36 0.75110(18) 0.79336(10) 0.52883(14) 0.0225 Uani 1.0000 . .
O O37 0.68648(16) 0.81769(9) 0.44575(12) 0.0291 Uani 1.0000 . .
O O38 0.85047(15) 0.75880(9) 0.53404(13) 0.0298 Uani 1.0000 . .
O O39 0.41254(18) 0.62823(12) 0.31113(15) 0.0467 Uani 1.0000 . .
O O40 0.5576(2) 0.67311(12) 0.50711(15) 0.0484 Uani 1.0000 . .
N N41 0.51580(19) 0.64733(13) 0.57582(15) 0.0311 Uani 1.0000 . .
O O42 0.5441(2) 0.58280(11) 0.59929(16) 0.0453 Uani 1.0000 . .
O O43 0.4521(2) 0.68264(14) 0.61762(18) 0.0566 Uani 1.0000 . .
H H71 0.9774 0.3573 0.4460 0.0228 Uiso 1.0000 . .
H H101 0.7720 0.3664 0.6016 0.0279 Uiso 1.0000 . .
H H102 0.7876 0.3265 0.5016 0.0267 Uiso 1.0000 . .
H H121 0.6942 0.4791 0.5765 0.0442 Uiso 1.0000 . .
H H172 0.8136 0.6724 0.3747 0.0384 Uiso 1.0000 . .
H H173 0.7197 0.6360 0.2794 0.0387 Uiso 1.0000 . .
H H221 0.8066 0.5589 -0.0502 0.0232 Uiso 1.0000 . .
H H271 0.4677 0.3462 -0.0184 0.0362 Uiso 1.0000 . .
H H301 0.5918 0.5725 -0.1507 0.0287 Uiso 1.0000 . .
H H302 0.6725 0.5194 -0.1970 0.0290 Uiso 1.0000 . .
H H321 0.5552 0.2872 0.1270 0.0565 Uiso 1.0000 . .
H H322 0.6385 0.3400 0.2085 0.0563 Uiso 1.0000 . .
H H323 0.7039 0.2852 0.1537 0.0561 Uiso 1.0000 . .
H H325 0.9802 0.3770 0.6409 0.0357 Uiso 1.0000 . .
H H11 0.4517 0.6415 0.3701 0.0682 Uiso 1.0000 . .
H H17 0.4888 0.5336 -0.2964 0.0494 Uiso 1.0000 . .
H H23 0.6697 0.6643 0.3664 0.0389 Uiso 1.0000 . .
H H45 0.4494 0.5912 0.2972 0.0683 Uiso 1.0000 . .
H H7 0.9433 0.2609 0.0759 0.0456 Uiso 1.0000 . .
H H19 0.9005 0.3256 0.0950 0.0455 Uiso 1.0000 . .
H H324 0.4444 0.4228 -0.1444 0.0326 Uiso 1.0000 . .
H H131 0.6742 0.5791 0.4884 0.0126 Uiso 1.0000 . .
H H2 1.1172 0.3178 0.3671 0.0294 Uiso 1.0000 . .
H H3 1.2527 0.3079 0.1833 0.0331 Uiso 1.0000 . .
H H4 1.2454 0.6582 0.2043 0.0307 Uiso 1.0000 . .
H H5 1.1634 0.6795 0.0993 0.0304 Uiso 1.0000 . .
H H6 1.2462 0.2740 0.2810 0.0331 Uiso 1.0000 . .
H H9 0.9850 0.6186 0.0235 0.0258 Uiso 1.0000 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 'International Tables Vol C 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
O2 Co1 N6 . . . 76.54(6) n
O2 Co1 O16 . . . 154.44(7) n
N6 Co1 O16 . . . 85.09(7) n
O2 Co1 O18 . . . 83.21(6) n
N6 Co1 O18 . . . 110.63(7) n
O16 Co1 O18 . . . 86.89(6) n
O2 Co1 N21 . . . 100.41(6) n
N6 Co1 N21 . . . 171.12(7) n
O16 Co1 N21 . . . 100.21(7) n
O18 Co1 N21 . . . 76.98(6) n
O2 Co1 O25 . . . 94.13(6) n
N6 Co1 O25 . . . 85.04(7) n
O16 Co1 O25 . . . 101.92(7) n
O18 Co1 O25 . . . 162.82(6) n
N21 Co1 O25 . . . 86.88(7) n
Co1 O2 C3 . . . 113.95(13) n
O2 C3 N4 . . . 123.8(2) n
O2 C3 N5 . . . 120.31(19) n
N4 C3 N5 . . . 115.94(19) n
C3 N4 H3 . . . 119.3 no
C3 N4 H6 . . . 120.1 no
H3 N4 H6 . . . 120.6 no
C3 N5 N6 . . . 116.22(18) n
C3 N5 H2 . . . 121.6 no
N6 N5 H2 . . . 122.1 no
Co1 N6 N5 . . . 112.70(13) n
Co1 N6 C7 . . . 128.37(15) n
N5 N6 C7 . . . 117.54(18) n
N6 C7 C8 . . . 122.68(19) n
N6 C7 H71 . . . 119.1 no
C8 C7 H71 . . . 118.2 no
C7 C8 C9 . . . 118.30(19) n
C7 C8 C15 . . . 122.33(19) n
C9 C8 C15 . . . 119.37(19) n
C8 C9 C10 . . . 123.38(19) n
C8 C9 C12 . . . 119.5(2) n
C10 C9 C12 . . . 117.05(19) n
C9 C10 O11 . . . 114.45(18) n
C9 C10 H101 . . . 108.5 no
O11 C10 H101 . . . 108.5 no
C9 C10 H102 . . . 108.7 no
O11 C10 H102 . . . 106.7 no
H101 C10 H102 . . . 110.0 no
C10 O11 H325 . . . 106.4 no
C9 C12 N13 . . . 119.7(2) n
C9 C12 H121 . . . 121.5 no
N13 C12 H121 . . . 118.8 no
C12 N13 C14 . . . 124.19(19) n
C12 N13 H131 . . . 118.4 no
C14 N13 H131 . . . 117.4 no
N13 C14 C15 . . . 119.4(2) n
N13 C14 C17 . . . 119.5(2) n
C15 C14 C17 . . . 121.12(19) n
C8 C15 C14 . . . 117.81(19) n
C8 C15 O16 . . . 125.55(19) n
C14 C15 O16 . . . 116.61(19) n
Co1 O16 C15 . . . 127.43(14) n
C14 C17 H172 . . . 109.0 no
C14 C17 H173 . . . 109.9 no
H172 C17 H173 . . . 109.3 no
C14 C17 H23 . . . 111.7 no
H172 C17 H23 . . . 109.2 no
H173 C17 H23 . . . 107.6 no
Co1 O18 C19 . . . 113.69(14) n
O18 C19 N20 . . . 120.60(19) n
O18 C19 N33 . . . 123.3(2) n
N20 C19 N33 . . . 116.08(19) n
C19 N20 N21 . . . 116.04(17) n
C19 N20 H9 . . . 122.1 no
N21 N20 H9 . . . 121.8 no
Co1 N21 N20 . . . 112.65(13) n
Co1 N21 C22 . . . 129.72(15) n
N20 N21 C22 . . . 117.59(18) n
N21 C22 C23 . . . 123.5(2) n
N21 C22 H221 . . . 117.8 no
C23 C22 H221 . . . 118.6 no
C22 C23 C24 . . . 122.8(2) n
C22 C23 C29 . . . 117.9(2) n
C24 C23 C29 . . . 119.3(2) n
C23 C24 O25 . . . 125.6(2) n
C23 C24 C26 . . . 118.2(2) n
O25 C24 C26 . . . 116.2(2) n
Co1 O25 C24 . . . 129.50(14) n
C24 C26 N27 . . . 118.6(2) n
C24 C26 C32 . . . 121.5(2) n
N27 C26 C32 . . . 119.9(2) n
C26 N27 C28 . . . 124.9(2) n
C26 N27 H271 . . . 117.8 no
C28 N27 H271 . . . 117.4 no
N27 C28 C29 . . . 119.8(2) n
N27 C28 H324 . . . 119.4 no
C29 C28 H324 . . . 120.8 no
C23 C29 C28 . . . 119.2(2) n
C23 C29 C30 . . . 121.9(2) n
C28 C29 C30 . . . 118.9(2) n
C29 C30 O31 . . . 109.48(19) n
C29 C30 H301 . . . 108.6 no
O31 C30 H301 . . . 109.9 no
C29 C30 H302 . . . 110.4 no
O31 C30 H302 . . . 108.9 no
H301 C30 H302 . . . 109.6 no
C30 O31 H17 . . . 104.6 no
C26 C32 H321 . . . 110.3 no
C26 C32 H322 . . . 108.3 no
H321 C32 H322 . . . 109.9 no
C26 C32 H323 . . . 109.5 no
H321 C32 H323 . . . 110.0 no
H322 C32 H323 . . . 108.8 no
C19 N33 H4 . . . 117.6 no
C19 N33 H5 . . . 118.7 no
H4 N33 H5 . . . 123.5 no
H7 O34 H19 . . . 107.0 no
O35 N36 O37 . . . 119.20(19) n
O35 N36 O38 . . . 121.04(19) n
O37 N36 O38 . . . 119.76(18) n
H11 O39 H45 . . . 108.0 no
O40 N41 O42 . . . 115.9(2) n
O40 N41 O43 . . . 122.6(2) n
O42 N41 O43 . . . 121.4(2) n
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
Co1 O2 . . 2.1228(15) n
Co1 N6 . . 2.0878(18) n
Co1 O16 . . 2.0000(15) n
Co1 O18 . . 2.1232(16) n
Co1 N21 . . 2.0763(18) n
Co1 O25 . . 2.0044(16) n
O2 C3 . . 1.249(3) n
C3 N4 . . 1.327(3) n
C3 N5 . . 1.369(3) n
N4 H3 . . 0.864 no
N4 H6 . . 0.875 no
N5 N6 . . 1.368(2) n
N5 H2 . . 0.861 no
N6 C7 . . 1.287(3) n
C7 C8 . . 1.457(3) n
C7 H71 . . 0.937 no
C8 C9 . . 1.419(3) n
C8 C15 . . 1.425(3) n
C9 C10 . . 1.515(3) n
C9 C12 . . 1.370(3) n
C10 O11 . . 1.430(3) n
C10 H101 . . 0.988 no
C10 H102 . . 0.990 no
O11 H325 . . 0.818 no
C12 N13 . . 1.354(3) n
C12 H121 . . 0.977 no
N13 C14 . . 1.334(3) n
N13 H131 . . 0.753 no
C14 C15 . . 1.421(3) n
C14 C17 . . 1.491(3) n
C15 O16 . . 1.302(3) n
C17 H172 . . 0.965 no
C17 H173 . . 0.967 no
C17 H23 . . 0.955 no
O18 C19 . . 1.245(3) n
C19 N20 . . 1.371(3) n
C19 N33 . . 1.336(3) n
N20 N21 . . 1.375(2) n
N20 H9 . . 0.861 no
N21 C22 . . 1.290(3) n
C22 C23 . . 1.458(3) n
C22 H221 . . 0.931 no
C23 C24 . . 1.423(3) n
C23 C29 . . 1.422(3) n
C24 O25 . . 1.295(3) n
C24 C26 . . 1.424(3) n
C26 N27 . . 1.334(3) n
C26 C32 . . 1.485(3) n
N27 C28 . . 1.348(3) n
N27 H271 . . 0.859 no
C28 C29 . . 1.372(3) n
C28 H324 . . 0.935 no
C29 C30 . . 1.504(3) n
C30 O31 . . 1.421(3) n
C30 H301 . . 0.970 no
C30 H302 . . 0.964 no
O31 H17 . . 0.814 no
C32 H321 . . 0.964 no
C32 H322 . . 0.959 no
C32 H323 . . 0.961 no
N33 H4 . . 0.856 no
N33 H5 . . 0.878 no
O34 H7 . . 0.834 no
O34 H19 . . 0.833 no
O35 N36 . . 1.248(2) n
N36 O37 . . 1.251(2) n
N36 O38 . . 1.253(2) n
O39 H11 . . 0.844 no
O39 H45 . . 0.847 no
O40 N41 . . 1.262(3) n
N41 O42 . . 1.252(3) n
N41 O43 . . 1.219(3) n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
C7 H71 O11 . . . 0.94 2.33 2.992(3) 127 yes
C17 H172 O11 . . 2_766 0.97 2.58 3.331(3) 135 yes
C22 H221 O2 . . 2_765 0.93 2.35 3.153(3) 144 yes
N27 H271 O35 . . 3_645 0.86 2.18 2.950(3) 149 yes
N27 H271 N36 . . 3_645 0.86 2.57 3.400(3) 163 yes
N27 H271 O37 . . 3_645 0.86 2.27 2.995(3) 142 yes
C30 H301 O37 . . 4_564 0.97 2.49 3.369(3) 151 yes
O11 H325 O16 . . 2_766 0.82 2.00 2.783(3) 159 yes
O11 H325 O18 . . 2_766 0.82 2.59 3.132(3) 125 yes
O39 H11 O40 . . . 0.84 2.01 2.851(3) 175 yes
O31 H17 O42 . . 1_554 0.81 1.95 2.718(3) 158 yes
C17 H23 O40 . . . 0.96 2.59 3.391(3) 141 yes
O39 H45 O31 . . 2_665 0.85 2.05 2.892(3) 171 yes
O34 H7 O11 . . 4_554 0.83 1.96 2.767(3) 164 yes
O34 H19 C24 . . . 0.83 2.54 3.149(3) 131 yes
O34 H19 O25 . . . 0.83 2.06 2.852(3) 158 yes
N13 H131 O40 . . . 0.75 2.22 2.963(3) 169 yes
N13 H131 O42 . . . 0.75 2.38 2.971(3) 136 yes
N5 H2 O38 . . 2_766 0.86 1.93 2.789(3) 174 yes
N4 H3 O37 . . 3_745 0.86 2.09 2.948(3) 174 yes
N33 H4 O39 . . 1_655 0.86 2.08 2.893(3) 158 yes
N33 H5 O34 . . 2_765 0.88 2.06 2.874(3) 153 yes
N4 H6 O35 . . 2_766 0.88 2.09 2.967(3) 174 yes
N20 H9 O34 . . 2_765 0.86 2.21 2.946(3) 143 yes
