#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/22/2102231.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_2102231
loop_
_publ_author_name
'Godino Salido, M. Luz'
'Arranz Mascarós, Paloma'
'López Garzón, Rafael'
'Gutiérrez Valero, M. Dolores'
'Low, John N.'
'Gallagher, John F.'
'Glidewell, Christopher'
_publ_section_title
;
 Hydrated metal(II) complexes of
 N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)
 derivatives of glycine, glycylglycine, threonine, serine, valine and
 methionine: a monomeric complex and coordination polymers in one, two
 and three dimensions linked by hydrogen bonding
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              46
_journal_page_last               64
_journal_paper_doi               10.1107/S0108768103029136
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C14 H26 Ba N10 O13, H2 O'
_chemical_formula_sum            'C14 H28 Ba N10 O14'
_chemical_formula_weight         697.79
_chemical_name_systematic        ?
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.9613(4)
_cell_length_b                   6.91570(10)
_cell_length_c                   14.6427(2)
_cell_measurement_reflns_used    5709
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.95
_cell_volume                     2523.88(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997a) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26202
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.612
_refine_diff_density_min         -4.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+84.2219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2076
_reflns_number_gt                5255
_reflns_number_total             5709
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na5011.cif
_cod_data_source_block           II
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2102231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_type_symbol
Ba1 0.28290(2) 0.15712(8) 0.40763(4) 0.01888(17) Uani d . 1 Ba
N11 0.0197(3) 0.2742(13) 0.5389(5) 0.0230(17) Uani d . 1 N
C12 0.0508(4) 0.2492(15) 0.4676(7) 0.0227(19) Uani d . 1 C
N12 0.1031(3) 0.2668(14) 0.4842(6) 0.0272(19) Uani d . 1 N
C121 0.1288(4) 0.3121(17) 0.5734(7) 0.028(2) Uani d . 1 C
C122 0.1876(4) 0.3548(15) 0.5618(7) 0.025(2) Uani d . 1 C
O121 0.2049(3) 0.3486(14) 0.4846(6) 0.0367(19) Uani d . 1 O
O122 0.2148(3) 0.3955(13) 0.6343(6) 0.0361(19) Uani d . 1 O
C13 0.0689(5) 0.193(2) 0.3045(8) 0.037(3) Uani d . 1 C
N13 0.0315(3) 0.2104(13) 0.3803(5) 0.0232(17) Uani d . 1 N
C14 -0.0234(4) 0.1826(17) 0.3593(7) 0.029(2) Uani d . 1 C
O14 -0.0390(3) 0.1406(15) 0.2808(5) 0.043(2) Uani d . 1 O
C15 -0.0580(4) 0.2084(15) 0.4343(7) 0.024(2) Uani d . 1 C
N15 -0.1100(3) 0.1776(14) 0.4129(6) 0.0290(19) Uani d . 1 N
O15 -0.1430(3) 0.2029(14) 0.4762(6) 0.041(2) Uani d . 1 O
C16 -0.0339(4) 0.2567(15) 0.5230(7) 0.023(2) Uani d . 1 C
N16 -0.0638(4) 0.2839(16) 0.5935(7) 0.036(2) Uani d . 1 N
N21 0.4570(3) -0.1253(12) 0.1756(5) 0.0219(17) Uani d . 1 N
C22 0.4304(4) -0.1476(14) 0.0969(6) 0.0197(18) Uani d . 1 C
N22 0.3784(3) -0.1054(12) 0.0892(5) 0.0204(16) Uani d . 1 N
C221 0.3502(4) -0.0397(15) 0.1675(6) 0.0220(19) Uani d . 1 C
C222 0.3302(4) -0.2007(15) 0.2291(6) 0.0211(19) Uani d . 1 C
O221 0.3181(3) -0.1531(11) 0.3080(5) 0.0284(16) Uani d . 1 O
O222 0.3252(4) -0.3676(11) 0.1962(5) 0.037(2) Uani d . 1 O
C23 0.4202(4) -0.2492(16) -0.0678(6) 0.027(2) Uani d . 1 C
N23 0.4533(3) -0.2130(12) 0.0163(5) 0.0198(16) Uani d . 1 N
C24 0.5076(4) -0.2567(14) 0.0174(6) 0.0204(19) Uani d . 1 C
O24 0.5274(3) -0.3210(12) -0.0523(5) 0.0301(17) Uani d . 1 O
C25 0.5388(4) -0.2191(15) 0.1021(6) 0.0218(19) Uani d . 1 C
N25 0.5909(3) -0.2507(13) 0.0981(6) 0.0266(18) Uani d . 1 N
O25 0.6215(3) -0.2189(12) 0.1707(5) 0.0299(16) Uani d . 1 O
C26 0.5096(4) -0.1528(14) 0.1798(6) 0.0203(18) Uani d . 1 C
N26 0.5374(4) -0.1197(15) 0.2577(6) 0.031(2) Uani d . 1 N
O1 0.2525(3) 0.3755(12) 0.2564(5) 0.0342(18) Uani d . 1 O
O2 0.3531(3) 0.1068(13) 0.5582(5) 0.0328(18) Uani d . 1 O
O3 0.3013(3) 0.5615(11) 0.4386(5) 0.0304(16) Uani d . 1 O
O4 0.2469(3) -0.1107(15) 0.5340(6) 0.044(2) Uani d . 1 O
O5 0.1944(3) -0.0024(13) 0.3132(6) 0.0388(19) Uani d . 1 O
O6 0.1579(4) -0.3867(15) 0.2901(6) 0.047(2) Uani d . 1 O
H12 0.1239 0.2501 0.4382 0.033 Uiso calc R 1 H
H12A 0.1253 0.2012 0.6154 0.033 Uiso calc R 1 H
H12B 0.1113 0.4257 0.6001 0.033 Uiso calc R 1 H
H13A 0.0913 0.0777 0.3142 0.056 Uiso calc R 1 H
H13B 0.0918 0.3079 0.3036 0.056 Uiso calc R 1 H
H13C 0.0480 0.1818 0.2460 0.056 Uiso calc R 1 H
H16A -0.0486 0.3120 0.6475 0.043 Uiso calc R 1 H
H16B -0.0989 0.2740 0.5865 0.043 Uiso calc R 1 H
H22 0.3608 -0.1176 0.0358 0.024 Uiso calc R 1 H
H22A 0.3191 0.0390 0.1452 0.026 Uiso calc R 1 H
H22B 0.3745 0.0457 0.2050 0.026 Uiso calc R 1 H
H23A 0.3928 -0.3463 -0.0559 0.040 Uiso calc R 1 H
H23B 0.4429 -0.2967 -0.1154 0.040 Uiso calc R 1 H
H23C 0.4027 -0.1288 -0.0883 0.040 Uiso calc R 1 H
H26A 0.5209 -0.0800 0.3059 0.037 Uiso calc R 1 H
H26B 0.5724 -0.1374 0.2614 0.037 Uiso calc R 1 H
H11C 0.2795 0.4410 0.2349 0.041 Uiso d R 1 H
H12D 0.2315 0.3045 0.2110 0.041 Uiso d R 1 H
H21C 0.3886 0.1322 0.5474 0.039 Uiso d R 1 H
H22D 0.3582 0.0155 0.6014 0.039 Uiso d R 1 H
H31C 0.3075 0.6608 0.3987 0.036 Uiso d R 1 H
H32D 0.2719 0.6050 0.4772 0.036 Uiso d R 1 H
H41C 0.2119 -0.1490 0.5410 0.053 Uiso d R 1 H
H42D 0.2678 -0.1216 0.5870 0.053 Uiso d R 1 H
H51C 0.1875 -0.1461 0.3192 0.047 Uiso d R 1 H
H51D 0.1976 0.0241 0.2532 0.047 Uiso d R 1 H
H61C 0.1394 -0.3681 0.2295 0.056 Uiso d R 1 H
H62D 0.1898 -0.4768 0.2937 0.056 Uiso d 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
O121 Ba1 O1 . . 83.8(3) no
O121 Ba1 O2 . . 99.9(2) no
O1 Ba1 O2 . . 147.8(2) no
O121 Ba1 O221 . . 150.7(2) no
O1 Ba1 O221 . . 94.8(2) no
O2 Ba1 O221 . . 96.8(2) no
O121 Ba1 O5 . . 80.1(3) no
O1 Ba1 O5 . . 68.9(2) no
O2 Ba1 O5 . . 143.3(2) no
O221 Ba1 O5 . . 72.3(2) no
O121 Ba1 O4 . . 77.3(3) no
O1 Ba1 O4 . . 144.1(2) no
O2 Ba1 O4 . . 66.5(2) no
O221 Ba1 O4 . . 87.6(3) no
O5 Ba1 O4 . . 77.9(3) no
O121 Ba1 O25 . 2_655 132.3(3) no
O1 Ba1 O25 . 2_655 73.1(2) no
O2 Ba1 O25 . 2_655 81.4(2) no
O221 Ba1 O25 . 2_655 73.9(2) no
O5 Ba1 O25 . 2_655 125.8(2) no
O4 Ba1 O25 . 2_655 140.8(2) no
O121 Ba1 O3 . . 64.0(2) no
O1 Ba1 O3 . . 68.1(2) no
O2 Ba1 O3 . . 84.7(2) no
O221 Ba1 O3 . . 142.0(2) no
O5 Ba1 O3 . . 125.7(2) no
O4 Ba1 O3 . . 126.5(3) no
O25 Ba1 O3 2_655 . 68.8(2) no
O121 Ba1 N25 . 2_655 130.8(2) no
O1 Ba1 N25 . 2_655 95.6(2) no
O2 Ba1 N25 . 2_655 57.8(2) no
O221 Ba1 N25 . 2_655 78.5(2) no
O5 Ba1 N25 . 2_655 145.1(2) no
O4 Ba1 N25 . 2_655 119.9(2) no
O25 Ba1 N25 2_655 2_655 23.6(2) no
O3 Ba1 N25 . 2_655 70.3(2) no
C12 N11 C16 . . 117.6(8) no
N12 C12 N11 . . 116.9(9) no
N12 C12 N13 . . 119.0(9) no
N11 C12 N13 . . 124.2(9) no
C12 N12 C121 . . 124.6(9) no
C12 N12 H12 . . 117.7 no
C121 N12 H12 . . 117.7 no
N12 C121 C122 . . 108.8(8) no
N12 C121 H12A . . 109.9 no
C122 C121 H12A . . 109.9 no
N12 C121 H12B . . 109.9 no
C122 C121 H12B . . 109.9 no
H12A C121 H12B . . 108.3 no
O121 C122 O122 . . 125.5(10) no
O121 C122 C121 . . 119.1(9) no
O122 C122 C121 . . 115.4(9) no
C122 O121 Ba1 . . 135.1(7) 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
C12 N13 C14 . . 121.5(8) no
C12 N13 C13 . . 120.6(8) no
C14 N13 C13 . . 117.9(8) no
O14 C14 N13 . . 119.6(10) no
O14 C14 C15 . . 124.6(10) no
N13 C14 C15 . . 115.7(9) no
N15 C15 C16 . . 127.0(10) no
N15 C15 C14 . . 114.5(9) no
C16 C15 C14 . . 118.4(9) no
O15 N15 C15 . . 117.6(9) no
N16 C16 N11 . . 116.7(9) no
N16 C16 C15 . . 120.8(9) no
N11 C16 C15 . . 122.5(9) no
C16 N16 H16A . . 120.0 no
C16 N16 H16B . . 120.0 no
H16A N16 H16B . . 120.0 no
C22 N21 C26 . . 118.6(8) no
N21 C22 N22 . . 119.8(8) no
N21 C22 N23 . . 124.3(9) no
N22 C22 N23 . . 115.9(8) no
C22 N22 C221 . . 121.0(8) no
C22 N22 H22 . . 119.5 no
C221 N22 H22 . . 119.5 no
N22 C221 C222 . . 115.1(8) no
N22 C221 H22A . . 108.5 no
C222 C221 H22A . . 108.5 no
N22 C221 H22B . . 108.5 no
C222 C221 H22B . . 108.5 no
H22A C221 H22B . . 107.5 no
O222 C222 O221 . . 124.9(10) no
O222 C222 C221 . . 118.1(8) no
O221 C222 C221 . . 117.0(9) no
C222 O221 Ba1 . . 142.1(7) no
N23 C23 H23A . . 109.5 no
N23 C23 H23B . . 109.5 no
H23A C23 H23B . . 109.5 no
N23 C23 H23C . . 109.5 no
H23A C23 H23C . . 109.5 no
H23B C23 H23C . . 109.5 no
C24 N23 C22 . . 120.0(8) no
C24 N23 C23 . . 118.5(8) no
C22 N23 C23 . . 121.4(8) no
O24 C24 N23 . . 120.2(9) no
O24 C24 C25 . . 123.3(9) no
N23 C24 C25 . . 116.6(8) no
N25 C25 C24 . . 114.5(9) no
N25 C25 C26 . . 128.3(9) no
C24 C25 C26 . . 117.2(8) no
O25 N25 C25 . . 118.3(9) no
O25 N25 Ba1 . 2_645 61.3(5) no
C25 N25 Ba1 . 2_645 177.8(7) no
N25 O25 Ba1 . 2_645 95.1(5) no
N26 C26 N21 . . 119.1(9) no
N26 C26 C25 . . 117.9(9) no
N21 C26 C25 . . 123.0(9) no
C26 N26 H26A . . 120.0 no
C26 N26 H26B . . 120.0 no
H26A N26 H26B . . 120.0 no
Ba1 O1 H11C . . 112.7 no
Ba1 O1 H12D . . 113.1 no
H11C O1 H12D . . 114.4 no
Ba1 O2 H21C . . 114.3 no
Ba1 O2 H22D . . 135.3 no
H21C O2 H22D . . 98.8 no
Ba1 O3 H31C . . 131.2 no
Ba1 O3 H32D . . 105.6 no
H31C O3 H32D . . 106.8 no
Ba1 O4 H41C . . 127.1 no
Ba1 O4 H42D . . 115.2 no
H41C O4 H42D . . 112.5 no
Ba1 O5 H51C . . 118.7 no
Ba1 O5 H51D . . 107.0 no
H51C O5 H51D . . 107.9 no
H61C O6 H62D . . 117.2 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
Ba1 O121 . 2.656(8) no
Ba1 O1 . 2.752(8) no
Ba1 O2 . 2.762(7) no
Ba1 O221 . 2.765(7) no
Ba1 O5 . 2.771(8) no
Ba1 O4 . 2.802(8) no
Ba1 O25 2_655 2.837(7) no
Ba1 O3 . 2.866(8) no
Ba1 N25 2_655 3.220(9) no
N11 C12 . 1.346(12) no
N11 C16 . 1.350(12) no
C12 N12 . 1.321(12) no
C12 N13 . 1.367(12) no
N12 C121 . 1.458(13) no
N12 H12 . 0.88 no
C121 C122 . 1.516(14) no
C121 H12A . 0.99 no
C121 H12B . 0.99 no
C122 O121 . 1.233(13) no
C122 O122 . 1.259(13) no
C13 N13 . 1.493(13) no
C13 H13A . 0.98 no
C13 H13B . 0.98 no
C13 H13C . 0.98 no
N13 C14 . 1.402(13) no
C14 O14 . 1.227(13) no
C14 C15 . 1.446(15) no
C15 N15 . 1.334(12) no
C15 C16 . 1.440(13) no
N15 O15 . 1.285(12) no
C16 N16 . 1.320(13) no
N16 H16A . 0.88 no
N16 H16B . 0.88 no
N21 C22 . 1.308(12) no
N21 C26 . 1.325(12) no
C22 N22 . 1.329(12) no
C22 N23 . 1.414(11) no
N22 C221 . 1.450(11) no
N22 H22 . 0.88 no
C221 C222 . 1.534(13) no
C221 H22A . 0.99 no
C221 H22B . 0.99 no
C222 O222 . 1.254(12) no
C222 O221 . 1.255(11) no
C23 N23 . 1.466(12) no
C23 H23A . 0.98 no
C23 H23B . 0.98 no
C23 H23C . 0.98 no
N23 C24 . 1.390(12) no
C24 O24 . 1.240(11) no
C24 C25 . 1.451(13) no
C25 N25 . 1.323(12) no
C25 C26 . 1.457(12) no
N25 O25 . 1.293(11) no
N25 Ba1 2_645 3.220(9) no
O25 Ba1 2_645 2.837(7) no
C26 N26 . 1.323(13) no
N26 H26A . 0.88 no
N26 H26B . 0.88 no
O1 H11C . 0.8841 no
O1 H12D . 0.9597 no
O2 H21C . 0.9255 no
O2 H22D . 0.8979 no
O3 H31C . 0.9206 no
O3 H32D . 0.9965 no
O4 H41C . 0.9226 no
O4 H42D . 0.9147 no
O5 H51C . 1.0132 no
O5 H51D . 0.9046 no
O6 H61C . 0.9868 no
O6 H62D . 1.0088 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
N16 H16A O14 4_566 0.88 1.98 2.827(13) 161 y
N16 H16B O15 . 0.88 1.97 2.608(13) 129 y
N22 H22 O3 4_565 0.88 2.04 2.862(10) 156 y
N26 H26A O24 4_556 0.88 2.18 2.837(12) 131 y
N26 H26B O25 . 0.88 1.94 2.607(12) 131 y
O1 H11C O222 1_565 0.88 1.86 2.721(12) 165 y
O1 H12D O122 4_565 0.96 1.82 2.722(12) 156 y
O2 H21C O24 2_655 0.93 2.11 3.030(11) 168 y
O2 H21C N25 2_655 0.93 2.36 2.918(11) 118 y
O2 H22D O222 4_556 0.90 1.94 2.731(11) 145 y
O3 H31C O221 1_565 0.92 1.88 2.796(11) 174 y
O3 H32D O4 1_565 1.00 2.24 3.024(12) 135 y
O4 H41C O15 3_556 0.92 1.76 2.667(11) 165 y
O4 H42D O222 4_556 0.91 2.09 2.996(12) 171 y
O5 H51C O6 . 1.01 1.86 2.824(14) 158 y
O5 H51D O122 4_565 0.91 1.90 2.795(12) 170 y
O6 H61C N15 2_545 0.99 2.20 3.174(12) 172 y
O6 H62D O1 1_545 1.01 1.97 2.941(13) 160 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
C16 N11 C12 N12 . . 180.0(9)
C16 N11 C12 N13 . . 1.1(15)
N11 C12 N12 C121 . . -0.4(16)
N13 C12 N12 C121 . . 178.6(10)
C12 N12 C121 C122 . . -170.1(10)
N12 C121 C122 O121 . . 0.7(14)
N12 C121 C122 O122 . . -179.7(9)
O122 C122 O121 Ba1 . . 56.6(17)
C121 C122 O121 Ba1 . . -123.8(9)
O1 Ba1 O121 C122 . . -176.3(11)
O2 Ba1 O121 C122 . . -28.6(11)
O221 Ba1 O121 C122 . . 95.1(11)
O5 Ba1 O121 C122 . . 114.1(11)
O4 Ba1 O121 C122 . . 34.4(10)
O25 Ba1 O121 C122 2_655 . -115.9(10)
O3 Ba1 O121 C122 . . -107.7(11)
N25 Ba1 O121 C122 2_655 . -84.3(11)
N12 C12 N13 C14 . . 177.4(10)
N11 C12 N13 C14 . . -3.7(16)
N12 C12 N13 C13 . . -1.4(15)
N11 C12 N13 C13 . . 177.4(10)
C12 N13 C14 O14 . . -177.2(11)
C13 N13 C14 O14 . . 1.7(17)
C12 N13 C14 C15 . . 3.4(15)
C13 N13 C14 C15 . . -177.7(10)
O14 C14 C15 N15 . . 1.7(17)
N13 C14 C15 N15 . . -178.8(9)
O14 C14 C15 C16 . . 179.7(11)
N13 C14 C15 C16 . . -0.9(15)
C16 C15 N15 O15 . . 3.9(17)
C14 C15 N15 O15 . . -178.3(10)
C12 N11 C16 N16 . . -179.2(10)
C12 N11 C16 C15 . . 1.5(15)
N15 C15 C16 N16 . . -3.1(17)
C14 C15 C16 N16 . . 179.2(10)
N15 C15 C16 N11 . . 176.1(10)
C14 C15 C16 N11 . . -1.6(15)
C26 N21 C22 N22 . . -174.4(9)
C26 N21 C22 N23 . . 4.7(14)
N21 C22 N22 C221 . . -1.7(14)
N23 C22 N22 C221 . . 179.1(8)
C22 N22 C221 C222 . . -84.1(11)
N22 C221 C222 O222 . . -20.0(13)
N22 C221 C222 O221 . . 162.5(9)
O222 C222 O221 Ba1 . . -150.4(9)
C221 C222 O221 Ba1 . . 26.9(15)
O121 Ba1 O221 C222 . . 100.1(11)
O1 Ba1 O221 C222 . . 14.3(11)
O2 Ba1 O221 C222 . . -135.6(11)
O5 Ba1 O221 C222 . . 80.3(11)
O4 Ba1 O221 C222 . . 158.4(11)
O25 Ba1 O221 C222 2_655 . -56.6(11)
O3 Ba1 O221 C222 . . -45.6(12)
N25 Ba1 O221 C222 2_655 . -80.5(11)
N21 C22 N23 C24 . . -0.6(14)
N22 C22 N23 C24 . . 178.6(9)
N21 C22 N23 C23 . . 175.2(9)
N22 C22 N23 C23 . . -5.7(13)
C22 N23 C24 O24 . . 177.3(9)
C23 N23 C24 O24 . . 1.4(14)
C22 N23 C24 C25 . . -4.0(13)
C23 N23 C24 C25 . . -179.8(9)
O24 C24 C25 N25 . . 2.9(15)
N23 C24 C25 N25 . . -175.8(9)
O24 C24 C25 C26 . . -176.9(9)
N23 C24 C25 C26 . . 4.4(13)
C24 C25 N25 O25 . . 179.4(9)
C26 C25 N25 O25 . . -0.7(16)
C25 N25 O25 Ba1 . 2_645 177.6(8)
C22 N21 C26 N26 . . 176.1(9)
C22 N21 C26 C25 . . -4.1(14)
N25 C25 C26 N26 . . -0.5(16)
C24 C25 C26 N26 . . 179.4(9)
N25 C25 C26 N21 . . 179.7(10)
C24 C25 C26 N21 . . -0.4(14)
