#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179619 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/83/4508308.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_4508308
loop_
_publ_author_name
'Koffer, Jacob H.'
'Olshansky, Jacob H.'
'Smith, Matthew D.'
'Hernandez, Kristen J.'
'Zeller, Matthias'
'Ferrence, Gregory M.'
'Schrier, Joshua'
'Norquist, Alexander J.'
_publ_section_title
;
 Formation Principles for Templated Vanadium Selenite Oxalates
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4504
_journal_paper_doi               10.1021/cg400992q
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C7 H18 N2 O14 Se2 V2'
_chemical_formula_sum            'C7 H18 N2 O14 Se2 V2'
_chemical_formula_weight         614.03
_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   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                110.687(4)
_cell_angle_beta                 90.346(4)
_cell_angle_gamma                114.511(4)
_cell_formula_units_Z            2
_cell_length_a                   9.290(3)
_cell_length_b                   9.723(3)
_cell_length_c                   11.280(3)
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     853.2(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)'
_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      100
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       Area
_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  0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9559
_diffrn_reflns_theta_full        25.228
_diffrn_reflns_theta_max         30.395
_diffrn_reflns_theta_min         1.962
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.439
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.85
_refine_ls_extinction_coef       2.1(19)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.0003510
_refine_ls_shift/su_mean         0.0000157
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 2.47P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         NaN
_refine_ls_wR_factor_gt          NaN
_refine_ls_wR_factor_ref         0.0781
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3592
_reflns_number_total             4820
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0374
_oxford_refine_ls_scale          0.4191(6)
_oxford_reflns_number_all        4807
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            cg400992q_si_002.cif
_cod_data_source_block
'[C~5~H~14~N~2~][(VO)~2~(C~2~O~4~)(SeO~3~)~2~].2H~2~O_Cmp-6'
_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 2.4.2 from
2011-04-26.

'_atom_sites_solution_primary' value 'Other' changed to
'other' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        853.3(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4508308
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
V1 V 0.27539(9) 0.54122(10) 0.63987(7) 0.0077 1.0000 Uani .
V2 V 0.77416(9) 0.54069(10) 0.88735(7) 0.0077 1.0000 Uani .
Se1 Se 0.58130(5) 0.47518(6) 0.62504(4) 0.0073 1.0000 Uani .
Se2 Se 0.09115(5) 0.48792(6) 0.86443(4) 0.0069 1.0000 Uani .
O1 O 0.3859(4) 0.6830(4) 0.7741(3) 0.0109 1.0000 Uani .
O2 O 0.1347(4) 0.6606(4) 0.6368(3) 0.0110 1.0000 Uani .
O3 O 0.0940(4) 0.3719(4) 0.4621(3) 0.0110 1.0000 Uani .
O4 O 0.4017(4) 0.6394(4) 0.5225(3) 0.0125 1.0000 Uani .
O5 O 0.3746(4) 0.3872(4) 0.6077(3) 0.0117 1.0000 Uani .
O6 O 0.1003(4) 0.3993(4) 0.7086(3) 0.0092 1.0000 Uani .
O7 O 0.9011(4) 0.6859(4) 0.8521(3) 0.0119 1.0000 Uani .
O8 O 0.5834(4) 0.3624(4) 0.9515(3) 0.0099 1.0000 Uani .
O9 O 0.6223(4) 0.6463(4) 0.9423(3) 0.0092 1.0000 Uani .
O10 O 0.6280(4) 0.3888(4) 0.7157(3) 0.0108 1.0000 Uani .
O11 O -0.1144(4) 0.3968(4) 0.8562(3) 0.0102 1.0000 Uani .
O12 O 0.1346(4) 0.3684(4) 0.9232(3) 0.0095 1.0000 Uani .
O13 O 0.7584(4) 0.0311(4) 0.1420(3) 0.0187 1.0000 Uani .
O14 O 0.2322(4) 0.1625(4) 0.7348(3) 0.0160 1.0000 Uani .
N1 N 0.2524(5) -0.0755(5) 0.3160(4) 0.0119 1.0000 Uani .
N2 N 0.2970(5) 0.0551(5) 0.1169(4) 0.0130 1.0000 Uani .
C1 C 0.0115(5) 0.5836(5) 0.5504(4) 0.0089 1.0000 Uani .
C2 C 0.5099(5) 0.5830(6) 0.9978(5) 0.0108 1.0000 Uani .
C3 C 0.1775(6) 0.0327(6) 0.3093(5) 0.0172 1.0000 Uani .
C4 C 0.1467(6) 0.0186(6) 0.1733(5) 0.0157 1.0000 Uani .
C5 C 0.3741(6) -0.0488(6) 0.1270(5) 0.0130 1.0000 Uani .
C6 C 0.4053(6) -0.0314(6) 0.2643(5) 0.0139 1.0000 Uani .
C7 C 0.2767(7) -0.0672(7) 0.4499(5) 0.0182 1.0000 Uani .
H1 H 0.7936 0.1402 0.2036 0.0233 1.0000 Uiso R
H2 H 0.7481 -0.0396 0.1852 0.0233 1.0000 Uiso R
H3 H 0.2890 0.2210 0.6847 0.0202 1.0000 Uiso R
H4 H 0.1895 0.2255 0.7948 0.0202 1.0000 Uiso R
H5 H 0.1806 -0.1854 0.2619 0.0149 1.0000 Uiso R
H6 H 0.0753 -0.0011 0.3392 0.0200 1.0000 Uiso R
H7 H 0.2492 0.1461 0.3630 0.0200 1.0000 Uiso R
H8 H 0.1072 0.0969 0.1723 0.0201 1.0000 Uiso R
H9 H 0.0688 -0.0926 0.1216 0.0203 1.0000 Uiso R
H10 H 0.3709 0.1671 0.1629 0.0170 1.0000 Uiso R
H11 H 0.2716 0.0357 0.0290 0.0170 1.0000 Uiso R
H12 H 0.4765 -0.0169 0.0968 0.0168 1.0000 Uiso R
H13 H 0.3027 -0.1631 0.0766 0.0168 1.0000 Uiso R
H14 H 0.4486 -0.1067 0.2641 0.0187 1.0000 Uiso R
H15 H 0.4828 0.0796 0.3167 0.0181 1.0000 Uiso R
H16 H 0.3543 0.0426 0.5042 0.0278 1.0000 Uiso R
H17 H 0.1774 -0.0899 0.4824 0.0282 1.0000 Uiso R
H18 H 0.3140 -0.1449 0.4518 0.0280 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
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'
Ga 0.2307 1.6083 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135
1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Te -0.5308 1.6751 19.9644 4.8174 19.0138 0.4209 6.1449 28.5284 2.5239 70.8403
4.3520 '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'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
V 0.3005 0.5294 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.4780
1.2199 '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_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Se1 2_666 V1 Se1 . 65.32(3) yes
Se1 2_666 V1 Se2 . 169.19(3) yes
Se1 . V1 Se2 . 115.73(3) yes
Se1 2_666 V1 O1 . 118.84(12) yes
Se1 . V1 O1 . 80.58(12) yes
Se2 . V1 O1 . 71.42(12) yes
Se1 2_666 V1 O2 . 101.47(10) yes
Se1 . V1 O2 . 158.29(10) yes
Se2 . V1 O2 . 80.62(10) yes
O1 . V1 O2 . 92.30(15) yes
Se1 2_666 V1 O3 . 65.89(9) yes
Se1 . V1 O3 . 110.30(9) yes
Se2 . V1 O3 . 104.70(9) yes
O1 . V1 O3 . 168.83(14) yes
O2 . V1 O3 . 76.64(13) yes
Se1 2_666 V1 O4 . 25.84(10) yes
Se1 . V1 O4 . 72.44(10) yes
Se2 . V1 O4 . 164.03(10) yes
O1 . V1 O4 . 97.68(15) yes
O2 . V1 O4 . 88.40(14) yes
Se1 2_666 V1 O5 . 73.42(10) yes
Se1 . V1 O5 . 29.45(9) yes
Se2 . V1 O5 . 102.25(10) yes
O1 . V1 O5 . 100.49(16) yes
O2 . V1 O5 . 167.16(14) yes
Se1 2_666 V1 O6 . 140.39(9) yes
Se1 . V1 O6 . 114.08(10) yes
Se2 . V1 O6 . 28.80(9) yes
O1 . V1 O6 . 99.05(15) yes
O2 . V1 O6 . 87.20(13) yes
O3 . V1 O4 . 83.76(13) yes
O3 . V1 O5 . 90.54(13) yes
O4 . V1 O5 . 91.03(14) yes
O3 . V1 O6 . 79.10(13) yes
O4 . V1 O6 . 162.85(14) yes
O5 . V1 O6 . 89.62(14) yes
O12 2_667 V2 O11 1_655 87.77(13) yes
O12 2_667 V2 Se2 1_655 80.88(10) yes
O11 1_655 V2 Se2 1_655 28.70(9) yes
O12 2_667 V2 Se2 2_667 27.64(9) yes
O11 1_655 V2 Se2 2_667 63.32(9) yes
Se2 1_655 V2 Se2 2_667 66.09(2) yes
O12 2_667 V2 Se1 . 161.74(10) yes
O11 1_655 V2 Se1 . 110.47(10) yes
Se2 1_655 V2 Se1 . 115.40(3) yes
Se2 2_667 V2 Se1 . 165.59(3) yes
O12 2_667 V2 O7 . 98.63(15) yes
O11 1_655 V2 O7 . 99.94(15) yes
Se2 1_655 V2 O7 . 73.57(12) yes
Se2 2_667 V2 O7 . 113.88(12) yes
Se1 . V2 O7 . 79.47(12) yes
O12 2_667 V2 O8 . 78.89(13) yes
O11 1_655 V2 O8 . 87.60(13) yes
Se2 1_655 V2 O8 . 113.23(9) yes
Se2 2_667 V2 O8 . 67.11(9) yes
Se1 . V2 O8 . 100.47(9) yes
O12 2_667 V2 O9 . 86.70(13) yes
O11 1_655 V2 O9 . 164.29(14) yes
Se2 1_655 V2 O9 . 161.82(10) yes
Se2 2_667 V2 O9 . 107.26(9) yes
Se1 . V2 O9 . 75.49(9) yes
O12 2_667 V2 O10 . 160.07(14) yes
O11 1_655 V2 O10 . 89.20(13) yes
Se2 1_655 V2 O10 . 105.14(10) yes
Se2 2_667 V2 O10 . 137.88(10) yes
Se1 . V2 O10 . 28.22(9) yes
O7 . V2 O8 . 172.01(15) yes
O7 . V2 O9 . 95.42(15) yes
O8 . V2 O9 . 76.91(13) yes
O7 . V2 O10 . 101.29(16) yes
O8 . V2 O10 . 81.31(13) yes
O9 . V2 O10 . 91.01(13) yes
O4 2_666 Se1 V1 . 116.46(12) yes
O4 2_666 Se1 V2 . 124.09(12) yes
V1 . Se1 V2 . 117.24(2) yes
O4 2_666 Se1 V1 2_666 31.05(12) yes
V1 . Se1 V1 2_666 114.68(2) yes
V2 . Se1 V1 2_666 125.17(3) yes
O4 2_666 Se1 O5 . 98.97(16) yes
V1 . Se1 O5 . 34.71(11) yes
V2 . Se1 O5 . 116.63(12) yes
V1 2_666 Se1 O5 . 115.72(12) yes
O4 2_666 Se1 O10 . 100.67(16) yes
V1 . Se1 O10 . 122.66(11) yes
V2 . Se1 O10 . 34.39(11) yes
V1 2_666 Se1 O10 . 119.21(12) yes
O5 . Se1 O10 . 101.25(16) yes
V1 . Se2 V2 1_455 118.62(3) yes
V1 . Se2 V2 2_667 126.14(3) yes
V2 1_455 Se2 V2 2_667 113.91(2) yes
V1 . Se2 O6 . 35.24(11) yes
V2 1_455 Se2 O6 . 110.17(11) yes
V2 2_667 Se2 O6 . 129.45(11) yes
V1 . Se2 O11 . 126.98(11) yes
V2 1_455 Se2 O11 . 33.88(11) yes
V2 2_667 Se2 O11 . 103.18(11) yes
O6 . Se2 O11 . 99.64(15) yes
V1 . Se2 O12 . 112.18(11) yes
V2 1_455 Se2 O12 . 125.23(11) yes
V2 2_667 Se2 O12 . 33.56(11) yes
O6 . Se2 O12 . 99.27(16) yes
O11 . Se2 O12 . 97.80(15) yes
V1 . O2 C1 . 117.0(3) yes
V1 . O3 C1 2_566 112.7(3) yes
V1 . O4 Se1 2_666 123.11(19) yes
V1 . O5 Se1 . 115.85(18) yes
V1 . O6 Se2 . 115.96(17) yes
V2 . O8 C2 2_667 111.6(3) yes
V2 . O9 C2 . 118.3(3) yes
V2 . O10 Se1 . 117.39(18) yes
V2 1_455 O11 Se2 . 117.41(18) yes
V2 2_667 O12 Se2 . 118.80(17) yes
H1 . O13 H2 . 109.5 no
H3 . O14 H4 . 109.5 no
C3 . N1 C6 . 109.9(4) yes
C3 . N1 C7 . 111.2(4) yes
C6 . N1 C7 . 112.1(4) yes
C3 . N1 H5 . 107.7 no
C6 . N1 H5 . 107.5 no
C7 . N1 H5 . 108.1 no
C4 . N2 C5 . 111.2(4) yes
C4 . N2 H10 . 109.0 no
C5 . N2 H10 . 108.3 no
C4 . N2 H11 . 109.2 no
C5 . N2 H11 . 109.6 no
H10 . N2 H11 . 109.5 no
C1 2_566 C1 O2 . 116.4(5) yes
C1 2_566 C1 O3 2_566 116.8(5) yes
O2 . C1 O3 2_566 126.8(4) yes
C2 2_667 C2 O9 . 115.0(5) yes
C2 2_667 C2 O8 2_667 117.4(5) yes
O9 . C2 O8 2_667 127.6(4) yes
N1 . C3 C4 . 111.1(4) yes
N1 . C3 H6 . 109.0 no
C4 . C3 H6 . 108.5 no
N1 . C3 H7 . 109.4 no
C4 . C3 H7 . 108.7 no
H6 . C3 H7 . 110.1 no
C3 . C4 N2 . 111.4(4) yes
C3 . C4 H8 . 109.7 no
N2 . C4 H8 . 108.0 no
C3 . C4 H9 . 108.4 no
N2 . C4 H9 . 108.5 no
H8 . C4 H9 . 110.8 no
N2 . C5 C6 . 111.4(4) yes
N2 . C5 H12 . 110.2 no
C6 . C5 H12 . 108.3 no
N2 . C5 H13 . 109.4 no
C6 . C5 H13 . 107.2 no
H12 . C5 H13 . 110.3 no
C5 . C6 N1 . 110.3(4) yes
C5 . C6 H14 . 107.8 no
N1 . C6 H14 . 108.9 no
C5 . C6 H15 . 109.8 no
N1 . C6 H15 . 110.6 no
H14 . C6 H15 . 109.3 no
N1 . C7 H16 . 108.5 no
N1 . C7 H17 . 110.1 no
H16 . C7 H17 . 108.2 no
N1 . C7 H18 . 110.7 no
H16 . C7 H18 . 110.1 no
H17 . C7 H18 . 109.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V1 Se1 2_666 3.2581(12) yes
V1 Se1 . 3.1562(12) yes
V1 Se2 . 3.1399(11) yes
V1 O1 . 1.606(3) yes
V1 O2 . 2.085(3) yes
V1 O3 . 2.213(3) yes
V1 O4 . 2.006(3) yes
V1 O5 . 1.997(3) yes
V1 O6 . 2.015(3) yes
V2 O12 2_667 2.022(3) yes
V2 O11 1_655 2.003(3) yes
V2 Se2 1_655 3.1895(12) yes
V2 Se2 2_667 3.2062(11) yes
V2 Se1 . 3.1667(11) yes
V2 O7 . 1.601(3) yes
V2 O8 . 2.241(3) yes
V2 O9 . 2.047(3) yes
V2 O10 . 2.014(3) yes
Se1 O4 2_666 1.696(3) yes
Se1 O5 . 1.724(3) yes
Se1 O10 . 1.687(3) yes
Se2 O6 . 1.682(3) yes
Se2 O11 . 1.726(3) yes
Se2 O12 . 1.698(3) yes
O2 C1 . 1.257(5) yes
O3 C1 2_566 1.249(5) yes
O8 C2 2_667 1.239(6) yes
O9 C2 . 1.268(6) yes
O13 H1 . 0.950 no
O13 H2 . 0.950 no
O14 H3 . 0.950 no
O14 H4 . 0.950 no
N1 C3 . 1.503(6) yes
N1 C6 . 1.491(6) yes
N1 C7 . 1.494(6) yes
N1 H5 . 0.950 no
N2 C4 . 1.496(6) yes
N2 C5 . 1.493(6) yes
N2 H10 . 0.950 no
N2 H11 . 0.950 no
C1 C1 2_566 1.544(9) yes
C2 C2 2_667 1.565(9) yes
C3 C4 . 1.506(8) yes
C3 H6 . 0.973 no
C3 H7 . 0.970 no
C4 H8 . 0.977 no
C4 H9 . 0.966 no
C5 C6 . 1.509(7) yes
C5 H12 . 0.975 no
C5 H13 . 0.968 no
C6 H14 . 0.970 no
C6 H15 . 0.965 no
C7 H16 . 0.963 no
C7 H17 . 0.963 no
C7 H18 . 0.959 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_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O13 H1 O2 2_666 165.05(14) 0.950 1.972 2.900(8) yes
O13 H2 O14 2_656 169.25(16) 0.950 1.793 2.733(8) yes
O14 H3 O5 . 161.91(14) 0.950 1.983 2.902(8) yes
O14 H4 O12 . 172.22(15) 0.950 1.861 2.805(8) yes
N1 H5 O11 2_556 158.34(16) 0.950 1.839 2.745(8) yes
C3 H6 O14 2_556 144.01(15) 0.973 2.578 3.414(8) yes
C4 H8 O7 2_666 159.84(15) 0.977 2.255 3.190(8) yes
C4 H9 O12 2_556 157.28(15) 0.966 2.418 3.330(8) yes
N2 H10 O1 2_666 140.96(14) 0.950 2.061 2.862(8) yes
N2 H11 O13 2_655 167.75(17) 0.950 1.783 2.719(8) yes
C5 H12 O13 . 143.58(14) 0.975 2.477 3.313(8) yes
C5 H13 O11 2_556 131.41(13) 0.968 2.594 3.315(8) yes
C6 H15 O4 2_666 160.75(14) 0.965 2.439 3.366(8) yes
