#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/33/2013372.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_2013372
loop_
_publ_author_name
'López Garzón, Rafael'
'Godino Salido, M. Luz'
'Low, John N.'
'Glidewell, Christopher'
_publ_section_title
;
 Barium
 bis[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dionate]
 trihydrate: coordination polymer chains linked by hydrogen bonds
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m255
_journal_page_last               m258
_journal_paper_doi               10.1107/S0108270103009703
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ba (C5 H5 N4 O3)2 (H2 O)3]'
_chemical_formula_moiety         'C10 H16 Ba N8 O9'
_chemical_formula_sum            'C10 H16 Ba N8 O9'
_chemical_formula_weight         529.65
_chemical_name_systematic
;
Barium 6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dionate
trihydrate
;
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.467(2)
_cell_angle_beta                 92.9110(10)
_cell_angle_gamma                99.9350(10)
_cell_formula_units_Z            2
_cell_length_a                   6.75940(10)
_cell_length_b                   11.2513(3)
_cell_length_c                   12.6048(2)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.92
_cell_volume                     900.46(3)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.714
_refine_diff_density_min         -1.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+0.9783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                3892
_reflns_number_total             3946
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1638.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_database_code               2013372
_cod_database_fobs_code          2013372
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ba1 0.369848(18) 0.509100(11) 0.351704(10) 0.00851(7) Uani d . 1 . . Ba
O1 0.2337(3) 0.49118(18) 0.55253(16) 0.0138(4) Uani d . 1 . . O
O2 -0.0037(3) 0.32634(19) 0.32702(18) 0.0200(4) Uani d . 1 . . O
O3 0.0645(3) 0.65064(18) 0.37146(17) 0.0152(4) Uani d . 1 . . O
N11 0.8127(3) 0.5797(2) 0.15918(19) 0.0144(5) Uani d . 1 . . N
C13 0.5650(4) 0.2546(3) -0.0094(3) 0.0183(6) Uani d . 1 . . C
C12 0.7010(4) 0.4606(3) 0.1292(2) 0.0136(5) Uani d . 1 . . C
O12 0.6292(3) 0.4111(2) 0.19801(18) 0.0197(4) Uani d . 1 . . O
N13 0.6609(3) 0.3878(2) 0.01561(19) 0.0124(4) Uani d . 1 . . N
C14 0.6967(4) 0.4394(2) -0.0701(2) 0.0111(5) Uani d . 1 . . C
O14 0.6357(3) 0.37826(18) -0.16708(16) 0.0146(4) Uani d . 1 . . O
C15 0.8093(4) 0.5693(3) -0.0372(2) 0.0120(5) Uani d . 1 . . C
N15 0.8521(3) 0.6148(2) -0.1218(2) 0.0141(4) Uani d . 1 . . N
O15 0.9579(3) 0.72742(19) -0.10135(18) 0.0199(4) Uani d . 1 . . O
C16 0.8658(4) 0.6331(3) 0.0807(2) 0.0128(5) Uani d . 1 . . C
N16 0.9716(4) 0.7505(2) 0.1111(2) 0.0171(5) Uani d . 1 . . N
N21 0.5886(3) 0.7722(2) 0.43837(19) 0.0130(4) Uani d . 1 . . N
C22 0.5983(4) 0.7828(2) 0.5479(2) 0.0121(5) Uani d . 1 . . C
O22 0.5342(3) 0.68965(18) 0.57903(18) 0.0175(4) Uani d . 1 . . O
N23 0.6781(4) 0.8980(2) 0.6287(2) 0.0149(5) Uani d . 1 . . N
C23 0.6800(6) 0.9033(3) 0.7461(3) 0.0271(7) Uani d . 1 . . C
C24 0.7623(4) 1.0050(2) 0.6018(2) 0.0146(5) Uani d . 1 . . C
O24 0.8411(3) 1.10250(19) 0.67474(19) 0.0245(5) Uani d . 1 . . O
C25 0.7492(4) 0.9940(2) 0.4835(2) 0.0123(5) Uani d . 1 . . C
N25 0.8242(3) 1.1009(2) 0.4611(2) 0.0161(5) Uani d . 1 . . N
O25 0.8216(3) 1.0996(2) 0.35792(19) 0.0231(5) Uani d . 1 . . O
C26 0.6595(4) 0.8727(2) 0.4049(2) 0.0120(5) Uani d . 1 . . C
N26 0.6451(4) 0.8600(2) 0.2975(2) 0.0205(5) Uani d . 1 . . N
H1A 0.1435 0.4273 0.5622 0.017 Uiso d R 1 . . H
H1B 0.2098 0.5641 0.5973 0.017 Uiso d R 1 . . H
H2A -0.0439 0.2630 0.3457 0.024 Uiso d R 1 . . H
H2B -0.0234 0.2970 0.2591 0.024 Uiso d R 1 . . H
H3A 0.1131 0.7261 0.3983 0.018 Uiso d R 1 . . H
H3B -0.0040 0.6377 0.3123 0.018 Uiso d R 1 . . H
H13A 0.4183 0.2471 -0.0101 0.027 Uiso calc R 1 . . H
H13B 0.6153 0.2201 0.0476 0.027 Uiso calc R 1 . . H
H13C 0.5972 0.2073 -0.0824 0.027 Uiso calc R 1 . . H
H16A 1.0053 0.7915 0.1820 0.021 Uiso calc R 1 . . H
H16B 1.0081 0.7873 0.0602 0.021 Uiso calc R 1 . . H
H21A 0.6780 0.9897 0.7911 0.041 Uiso calc R 1 . . H
H21B 0.8025 0.8779 0.7697 0.041 Uiso calc R 1 . . H
H21C 0.5608 0.8458 0.7562 0.041 Uiso calc R 1 . . H
H26A 0.5898 0.7866 0.2496 0.025 Uiso calc R 1 . . H
H26B 0.6908 0.9249 0.2737 0.025 Uiso calc R 1 . . H
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'
Ba Ba -0.3244 2.2819 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O22 Ba1 O1 2_666 . 64.43(6) no
O22 Ba1 O3 2_666 . 138.34(6) no
O1 Ba1 O3 . . 78.61(6) no
O22 Ba1 O12 2_666 . 77.08(6) no
O1 Ba1 O12 . . 140.80(6) no
O3 Ba1 O12 . . 140.05(6) no
O22 Ba1 O1 2_666 2_666 56.37(6) no
O1 Ba1 O1 . 2_666 86.68(5) no
O3 Ba1 O1 . 2_666 142.83(6) no
O12 Ba1 O1 . 2_666 65.06(6) no
O22 Ba1 O2 2_666 . 72.90(6) no
O1 Ba1 O2 . . 65.94(6) no
O3 Ba1 O2 . . 75.00(6) no
O12 Ba1 O2 . . 110.56(6) no
O1 Ba1 O2 2_666 . 129.04(6) no
O22 Ba1 N21 2_666 . 124.34(6) no
O1 Ba1 N21 . . 96.11(6) no
O3 Ba1 N21 . . 76.09(6) no
O12 Ba1 N21 . . 99.70(6) no
O1 Ba1 N21 2_666 . 71.76(6) no
O2 Ba1 N21 . . 148.43(6) no
O22 Ba1 O14 2_666 2_665 145.45(6) no
O1 Ba1 O14 . 2_665 149.21(5) no
O3 Ba1 O14 . 2_665 70.93(6) no
O12 Ba1 O14 . 2_665 69.99(6) no
O1 Ba1 O14 2_666 2_665 115.16(5) no
O2 Ba1 O14 . 2_665 108.99(6) no
N21 Ba1 O14 . 2_665 72.64(6) no
O22 Ba1 N15 2_666 2_665 104.74(6) no
O1 Ba1 N15 . 2_665 126.89(6) no
O3 Ba1 N15 . 2_665 81.88(6) no
O12 Ba1 N15 . 2_665 68.56(6) no
O1 Ba1 N15 2_666 2_665 132.69(6) no
O2 Ba1 N15 . 2_665 61.41(6) no
N21 Ba1 N15 . 2_665 126.03(6) no
O14 Ba1 N15 2_665 2_665 53.61(6) no
O22 Ba1 O22 2_666 . 89.65(6) no
O1 Ba1 O22 . . 54.65(5) no
O3 Ba1 O22 . . 83.74(6) no
O12 Ba1 O22 . . 121.11(6) no
O1 Ba1 O22 2_666 . 60.19(5) no
O2 Ba1 O22 . . 119.66(6) no
N21 Ba1 O22 . . 44.09(6) no
O14 Ba1 O22 2_665 . 116.01(5) no
N15 Ba1 O22 2_665 . 164.62(6) no
O22 Ba1 C22 2_666 . 107.29(6) no
O1 Ba1 C22 . . 74.06(6) no
O3 Ba1 C22 . . 78.45(6) no
O12 Ba1 C22 . . 112.92(6) no
O1 Ba1 C22 2_666 . 64.67(6) no
O2 Ba1 C22 . . 135.31(6) no
N21 Ba1 C22 . . 23.01(6) no
O14 Ba1 C22 2_665 . 95.11(6) no
N15 Ba1 C22 2_665 . 147.37(6) no
O22 Ba1 C22 . . 21.12(6) no
Ba1 O1 Ba1 . 2_666 93.32(5) no
Ba1 O1 H1A . . 126.4 no
Ba1 O1 H1A 2_666 . 109.9 no
Ba1 O1 H1B . . 114.2 no
Ba1 O1 H1B 2_666 . 100.7 no
H1A O1 H1B . . 108.1 no
Ba1 O2 H2A . . 138.0 no
Ba1 O2 H2B . . 100.9 no
H2A O2 H2B . . 100.5 no
Ba1 O3 H3A . . 110.1 no
Ba1 O3 H3B . . 112.8 no
H3A O3 H3B . . 110.7 no
C16 N11 C12 . . 119.3(2) no
N13 C13 H13A . . 109.5 no
N13 C13 H13B . . 109.5 no
H13A C13 H13B . . 109.5 no
N13 C13 H13C . . 109.5 no
H13A C13 H13C . . 109.5 no
H13B C13 H13C . . 109.5 no
O12 C12 N11 . . 122.2(3) no
O12 C12 N13 . . 117.1(2) no
N11 C12 N13 . . 120.7(2) no
C12 O12 Ba1 . . 125.41(17) no
C14 N13 C12 . . 122.7(2) no
C14 N13 C13 . . 119.7(2) no
C12 N13 C13 . . 117.5(2) no
O14 C14 N13 . . 121.1(2) no
O14 C14 C15 . . 123.4(2) no
N13 C14 C15 . . 115.5(2) no
C14 O14 Ba1 . 2_665 123.64(17) no
N15 C15 C16 . . 127.4(2) no
N15 C15 C14 . . 114.4(2) no
C16 C15 C14 . . 118.1(2) no
O15 N15 C15 . . 119.0(2) no
O15 N15 Ba1 . 2_665 117.78(16) no
C15 N15 Ba1 . 2_665 121.54(17) no
N16 C16 N11 . . 118.8(2) no
N16 C16 C15 . . 118.4(3) no
N11 C16 C15 . . 122.8(2) no
C16 N16 H16A . . 120.0 no
C16 N16 H16B . . 120.0 no
H16A N16 H16B . . 120.0 no
C26 N21 C22 . . 119.9(2) no
C26 N21 Ba1 . . 141.34(18) no
C22 N21 Ba1 . . 98.61(15) no
O22 C22 N21 . . 120.0(2) no
O22 C22 N23 . . 118.5(3) no
N21 C22 N23 . . 121.5(2) no
O22 C22 Ba1 . . 61.73(14) no
N21 C22 Ba1 . . 58.38(13) no
N23 C22 Ba1 . . 175.73(17) no
C22 O22 Ba1 . 2_666 146.43(17) no
C22 O22 Ba1 . . 97.15(17) no
Ba1 O22 Ba1 2_666 . 90.35(6) no
C24 N23 C22 . . 122.6(2) no
C24 N23 C23 . . 118.8(2) no
C22 N23 C23 . . 118.6(2) no
N23 C23 H21A . . 109.5 no
N23 C23 H21B . . 109.5 no
H21A C23 H21B . . 109.5 no
N23 C23 H21C . . 109.5 no
H21A C23 H21C . . 109.5 no
H21B C23 H21C . . 109.5 no
O24 C24 N23 . . 120.8(3) no
O24 C24 C25 . . 123.4(3) no
N23 C24 C25 . . 115.7(2) no
N25 C25 C26 . . 127.5(3) no
N25 C25 C24 . . 114.0(2) no
C26 C25 C24 . . 118.5(2) no
O25 N25 C25 . . 118.4(2) no
N26 C26 N21 . . 118.5(2) no
N26 C26 C25 . . 119.8(2) no
N21 C26 C25 . . 121.7(2) no
C26 N26 H26A . . 120.0 no
C26 N26 H26B . . 120.0 no
H26A N26 H26B . . 120.0 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
Ba1 O1 . 2.7852(19) y
Ba1 O2 . 2.910(2) y
Ba1 O3 . 2.7966(19) y
Ba1 O12 . 2.800(2) y
Ba1 O22 . 3.028(2) y
O1 H1A . 0.90 no
O1 H1B . 0.90 no
O2 H2A . 0.82 no
O2 H2B . 0.82 no
O3 H3A . 0.82 no
O3 H3B . 0.82 no
N11 C12 . 1.358(4) y
C12 N13 . 1.419(3) y
N13 C14 . 1.377(3) y
C14 C15 . 1.459(4) y
C15 C16 . 1.453(4) y
C16 N11 . 1.329(4) y
C12 O12 . 1.234(3) y
C13 N13 . 1.464(3) y
C14 O14 . 1.230(3) y
C15 N15 . 1.332(4) y
N15 O15 . 1.291(3) y
C16 N16 . 1.328(4) y
C13 H13A . 0.98 no
C13 H13B . 0.98 no
C13 H13C . 0.98 no
N16 H16A . 0.88 no
N16 H16B . 0.88 no
Ba1 N21 . 2.938(2) y
Ba1 N15 2_665 3.023(2) y
Ba1 O1 2_666 2.8836(19) y
Ba1 O14 2_665 2.9501(19) y
Ba1 O22 2_666 2.7809(19) y
N21 C22 . 1.349(4) y
C22 N23 . 1.401(3) y
N23 C24 . 1.379(4) y
C24 C25 . 1.457(4) y
C25 C26 . 1.449(4) y
C26 N21 . 1.338(3) y
C22 O22 . 1.239(3) y
N23 C23 . 1.464(4) y
C24 O24 . 1.228(3) y
C25 N25 . 1.335(3) y
N25 O25 . 1.295(3) y
C26 N26 . 1.316(4) y
C23 H21A . 0.98 no
C23 H21B . 0.98 no
C23 H21C . 0.98 no
N26 H26A . 0.88 no
N26 H26B . 0.88 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_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A O3 2_566 0.90 1.88 2.735(3) 157 y
O1 H1B O2 2_566 0.90 2.11 2.918(3) 150 y
O2 H2A O25 1_445 0.82 1.96 2.761(3) 167 y
O2 H2B O15 2_665 0.82 2.01 2.781(3) 156 y
O3 H3A N25 2_676 0.82 2.19 2.934(3) 151 y
O3 H3A O24 2_676 0.82 2.34 2.967(3) 133 y
O3 H3B N11 1_455 0.82 2.11 2.924(3) 173 y
N16 H16A O24 2_776 0.88 1.98 2.833(3) 163 y
N16 H16B O15 . 0.88 1.95 2.611(3) 131 y
N26 H26A O14 2_665 0.88 2.15 2.987(3) 159 y
N26 H26B O25 . 0.88 1.97 2.628(3) 130 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O22 Ba1 O1 Ba1 2_666 2_666 54.04(6) no
O3 Ba1 O1 Ba1 . 2_666 -145.68(6) no
O12 Ba1 O1 Ba1 . 2_666 42.31(11) no
O2 Ba1 O1 Ba1 . 2_666 135.81(7) no
N21 Ba1 O1 Ba1 . 2_666 -71.24(6) no
O14 Ba1 O1 Ba1 2_665 2_666 -137.25(8) no
N15 Ba1 O1 Ba1 2_665 2_666 143.67(6) no
O22 Ba1 O1 Ba1 . 2_666 -55.30(6) no
C22 Ba1 O1 Ba1 . 2_666 -64.59(6) no
C16 N11 C12 O12 . . -172.1(2) no
C16 N11 C12 N13 . . 7.3(4) no
N11 C12 O12 Ba1 . . 56.9(3) no
N13 C12 O12 Ba1 . . -122.6(2) no
O22 Ba1 O12 C12 2_666 . -170.5(2) no
O1 Ba1 O12 C12 . . -159.64(19) no
O3 Ba1 O12 C12 . . 32.6(3) no
O1 Ba1 O12 C12 2_666 . -111.8(2) no
O2 Ba1 O12 C12 . . 123.6(2) no
N21 Ba1 O12 C12 . . -47.3(2) no
O14 Ba1 O12 C12 2_665 . 20.1(2) no
N15 Ba1 O12 C12 2_665 . 77.8(2) no
O22 Ba1 O12 C12 . . -88.9(2) no
C22 Ba1 O12 C12 . . -67.0(2) no
Ba1 Ba1 O12 C12 2_666 . -130.8(2) no
O12 C12 N13 C14 . . 166.7(2) no
N11 C12 N13 C14 . . -12.8(4) no
O12 C12 N13 C13 . . -9.1(3) no
N11 C12 N13 C13 . . 171.4(2) no
C12 N13 C14 O14 . . -170.1(2) no
C13 N13 C14 O14 . . 5.7(4) no
C12 N13 C14 C15 . . 9.6(3) no
C13 N13 C14 C15 . . -174.6(2) no
N13 C14 O14 Ba1 . 2_665 167.43(16) no
C15 C14 O14 Ba1 . 2_665 -12.3(3) no
O14 C14 C15 N15 . . -3.9(4) no
N13 C14 C15 N15 . . 176.4(2) no
O14 C14 C15 C16 . . 177.5(2) no
N13 C14 C15 C16 . . -2.2(3) no
C16 C15 N15 O15 . . 1.0(4) no
C14 C15 N15 O15 . . -177.4(2) no
C16 C15 N15 Ba1 . 2_665 -164.07(19) no
C14 C15 N15 Ba1 . 2_665 17.5(3) no
C12 N11 C16 N16 . . 178.7(2) no
C12 N11 C16 C15 . . 0.0(4) no
N15 C15 C16 N16 . . 0.3(4) no
C14 C15 C16 N16 . . 178.7(2) no
N15 C15 C16 N11 . . 179.0(2) no
C14 C15 C16 N11 . . -2.6(4) no
O22 Ba1 N21 C26 2_666 . 138.8(3) no
O1 Ba1 N21 C26 . . -158.1(3) no
O3 Ba1 N21 C26 . . -81.5(3) no
O12 Ba1 N21 C26 . . 57.9(3) no
O1 Ba1 N21 C26 2_666 . 117.4(3) no
O2 Ba1 N21 C26 . . -105.7(3) no
O14 Ba1 N21 C26 2_665 . -7.5(3) no
N15 Ba1 N21 C26 2_665 . -12.6(3) no
O22 Ba1 N21 C26 . . -176.9(3) no
C22 Ba1 N21 C26 . . -174.7(4) no
Ba1 Ba1 N21 C26 2_666 . 159.9(3) no
O22 Ba1 N21 C22 2_666 . -46.54(18) no
O1 Ba1 N21 C22 . . 16.54(16) no
O3 Ba1 N21 C22 . . 93.18(16) no
O12 Ba1 N21 C22 . . -127.46(15) no
O1 Ba1 N21 C22 2_666 . -67.91(15) no
O2 Ba1 N21 C22 . . 69.0(2) no
O14 Ba1 N21 C22 2_665 . 167.20(16) no
N15 Ba1 N21 C22 2_665 . 162.07(14) no
O22 Ba1 N21 C22 . . -2.24(13) no
Ba1 Ba1 N21 C22 2_666 . -25.39(15) no
C26 N21 C22 O22 . . -179.4(2) no
Ba1 N21 C22 O22 . . 4.4(3) no
C26 N21 C22 N23 . . 1.2(4) no
Ba1 N21 C22 N23 . . -175.0(2) no
C26 N21 C22 Ba1 . . 176.2(3) no
O22 Ba1 C22 O22 2_666 . -34.56(19) no
O1 Ba1 C22 O22 . . 21.44(15) no
O3 Ba1 C22 O22 . . 102.74(16) no
O12 Ba1 C22 O22 . . -117.52(16) no
O1 Ba1 C22 O22 2_666 . -72.48(15) no
O2 Ba1 C22 O22 . . 48.36(18) no
N21 Ba1 C22 O22 . . -175.7(3) no
O14 Ba1 C22 O22 2_665 . 172.07(15) no
N15 Ba1 C22 O22 2_665 . 156.83(15) no
Ba1 Ba1 C22 O22 2_666 . -24.68(14) no
O22 Ba1 C22 N21 2_666 . 141.11(15) no
O1 Ba1 C22 N21 . . -162.88(16) no
O3 Ba1 C22 N21 . . -81.58(16) no
O12 Ba1 C22 N21 . . 58.16(16) no
O1 Ba1 C22 N21 2_666 . 103.20(16) no
O2 Ba1 C22 N21 . . -135.97(15) no
O14 Ba1 C22 N21 2_665 . -12.26(16) no
N15 Ba1 C22 N21 2_665 . -27.5(2) no
O22 Ba1 C22 N21 . . 175.7(3) no
Ba1 Ba1 C22 N21 2_666 . 150.99(17) n
N21 C22 O22 Ba1 . 2_666 97.3(4) no
N23 C22 O22 Ba1 . 2_666 -83.3(4) no
Ba1 C22 O22 Ba1 . 2_666 101.5(3) no
N21 C22 O22 Ba1 . . -4.2(3) no
N23 C22 O22 Ba1 . . 175.1(2) no
O22 Ba1 O22 C22 2_666 . 147.20(18) no
O1 Ba1 O22 C22 . . -154.47(18) no
O3 Ba1 O22 C22 . . -74.02(16) no
O12 Ba1 O22 C22 . . 72.56(17) no
O1 Ba1 O22 C22 2_666 . 96.60(16) no
O2 Ba1 O22 C22 . . -142.79(15) no
N21 Ba1 O22 C22 . . 2.43(15) no
O14 Ba1 O22 C22 2_665 . -8.80(17) no
N15 Ba1 O22 C22 2_665 . -53.1(3) no
Ba1 Ba1 O22 C22 2_666 . 147.20(18) no
O1 Ba1 O22 Ba1 . 2_666 58.33(6) no
O3 Ba1 O22 Ba1 . 2_666 138.79(6) no
O12 Ba1 O22 Ba1 . 2_666 -74.64(7) no
O1 Ba1 O22 Ba1 2_666 2_666 -50.60(5) no
O2 Ba1 O22 Ba1 . 2_666 70.01(7) no
N21 Ba1 O22 Ba1 . 2_666 -144.77(10) no
O14 Ba1 O22 Ba1 2_665 2_666 -156.00(5) no
N15 Ba1 O22 Ba1 2_665 2_666 159.65(19) no
C22 Ba1 O22 Ba1 . 2_666 -147.20(18) no
O22 C22 N23 C24 . . 176.6(2) no
N21 C22 N23 C24 . . -4.0(4) no
O22 C22 N23 C23 . . -0.7(4) no
N21 C22 N23 C23 . . 178.7(3) no
C22 N23 C24 O24 . . -175.9(3) no
C23 N23 C24 O24 . . 1.4(4) no
C22 N23 C24 C25 . . 4.6(4) no
C23 N23 C24 C25 . . -178.1(3) no
O24 C24 C25 N25 . . -2.3(4) no
N23 C24 C25 N25 . . 177.2(2) no
O24 C24 C25 C26 . . 177.7(3) no
N23 C24 C25 C26 . . -2.8(3) no
C26 C25 N25 O25 . . -0.9(4) no
C24 C25 N25 O25 . . 179.1(2) no
C22 N21 C26 N26 . . -179.0(2) no
Ba1 N21 C26 N26 . . -5.0(4) no
C22 N21 C26 C25 . . 0.5(4) no
Ba1 N21 C26 C25 . . 174.47(18) no
N25 C25 C26 N26 . . -0.2(4) no
C24 C25 C26 N26 . . 179.8(2) no
N25 C25 C26 N21 . . -179.7(3) no
C24 C25 C26 N21 . . 0.3(4) no
