#------------------------------------------------------------------------------
#$Date: 2019-11-28 17:07:37 +0100 (jue 28 de nov de 2019) $
#$Revision: 244238 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/85/7238574.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_7238574
loop_
_publ_author_name
'Miró Sabaté, Carles'
'Delalu, Henri'
'Forquet, Valérian'
'Jeanneau, Erwann'
_publ_section_title
;
 Salts of 1-(chloromethyl)-1,1-dimethylhydrazine and ionic liquids
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              3691
_journal_paper_doi               10.1039/c2ra00968d
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C12 H14 Ba N6 O19, H2 O'
_chemical_formula_sum            'C12 H16 Ba N6 O20'
_chemical_formula_weight         701.63
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                84.647(5)
_cell_angle_beta                 80.070(6)
_cell_angle_gamma                86.803(6)
_cell_formula_units_Z            2
_cell_length_a                   6.6417(5)
_cell_length_b                   11.5885(8)
_cell_length_c                   15.0331(9)
_cell_measurement_reflns_used    11802
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.5057
_cell_measurement_theta_min      3.3961
_cell_volume                     1133.82(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28809
_diffrn_reflns_theta_full        26.908
_diffrn_reflns_theta_max         29.569
_diffrn_reflns_theta_min         3.403
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.509
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.80
_refine_ls_extinction_coef       22(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9995
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.0006222
_refine_ls_shift/su_mean         0.0000130
_refine_ls_structure_factor_coef Fsqd
_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:
0.137E+04 0.204E+04 0.109E+04 299.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0773
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0773
_reflns_limit_h_max              9
_reflns_limit_h_min              -8
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5298
_reflns_number_total             5785
_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   0.0398
_oxford_refine_ls_scale          4.35(5)
_oxford_reflns_number_all        5785
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c2ra00968d.txt
_cod_data_source_block           BaPic_6H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C12 H16 Ba1 N6 O20'
_cod_database_code               7238574
_iucr_refine_instruction_details_constraints
;
#
# Punched on 17/01/11 at 10:30:03
#
#LIST 12
BLOCK SCALE X'S, U'S
CONT EXTPARAM
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 20,X'S) H ( 201,X'S)
RIDE C ( 22,X'S) H ( 221,X'S)
RIDE O ( 33,X'S) H ( 332,X'S) H ( 331,X'S)
RIDE O ( 34,X'S) H ( 342,X'S) H ( 341,X'S)
RIDE O ( 35,X'S) H ( 352,X'S) H ( 351,X'S)
RIDE O ( 36,X'S) H ( 362,X'S) H ( 361,X'S)
RIDE O ( 37,X'S) H ( 372,X'S) H ( 371,X'S)
RIDE O ( 38,X'S) H ( 382,X'S) H ( 381,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 17/01/11 at 10:30:03
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;
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
O1 O 0.5061(4) 0.2399(2) 0.30514(18) 0.0196 1.0000 Uani .
C2 C 0.5203(5) 0.3460(3) 0.2826(2) 0.0149 1.0000 Uani .
C3 C 0.5612(5) 0.3990(3) 0.1904(2) 0.0155 1.0000 Uani .
C4 C 0.5657(5) 0.5169(3) 0.1670(2) 0.0151 1.0000 Uani .
C5 C 0.5331(5) 0.5916(3) 0.2356(2) 0.0149 1.0000 Uani .
C6 C 0.4903(5) 0.5504(3) 0.3266(2) 0.0147 1.0000 Uani .
C7 C 0.4851(5) 0.4333(3) 0.3475(2) 0.0145 1.0000 Uani .
N8 N 0.6001(5) 0.3255(3) 0.1157(2) 0.0165 1.0000 Uani .
O9 O 0.6644(4) 0.2244(2) 0.13019(19) 0.0226 1.0000 Uani .
O10 O 0.5704(5) 0.3663(3) 0.04064(18) 0.0243 1.0000 Uani .
N11 N 0.5504(5) 0.7143(3) 0.2122(2) 0.0168 1.0000 Uani .
O12 O 0.5597(4) 0.7514(2) 0.13216(17) 0.0204 1.0000 Uani .
O13 O 0.5572(5) 0.7770(2) 0.27369(19) 0.0238 1.0000 Uani .
N14 N 0.4405(5) 0.3937(3) 0.4436(2) 0.0167 1.0000 Uani .
O15 O 0.3051(4) 0.4462(2) 0.49168(18) 0.0214 1.0000 Uani .
O16 O 0.5453(5) 0.3117(2) 0.47131(18) 0.0233 1.0000 Uani .
O17 O 1.0234(4) 0.1408(2) 0.22585(17) 0.0163 1.0000 Uani .
C18 C 1.0321(5) 0.2473(3) 0.2331(2) 0.0148 1.0000 Uani .
C19 C 1.0766(5) 0.3326(3) 0.1565(2) 0.0160 1.0000 Uani .
C20 C 1.0743(5) 0.4500(3) 0.1625(3) 0.0174 1.0000 Uani .
C21 C 1.0363(6) 0.4905(3) 0.2480(3) 0.0168 1.0000 Uani .
C22 C 1.0016(5) 0.4163(3) 0.3265(2) 0.0163 1.0000 Uani .
C23 C 0.9971(5) 0.2992(3) 0.3180(2) 0.0147 1.0000 Uani .
N24 N 1.1186(5) 0.2928(3) 0.0654(2) 0.0173 1.0000 Uani .
O25 O 1.2089(5) 0.1987(2) 0.05472(19) 0.0235 1.0000 Uani .
O26 O 1.0626(5) 0.3566(3) 0.00381(19) 0.0282 1.0000 Uani .
N27 N 1.0392(5) 0.6134(3) 0.2553(2) 0.0191 1.0000 Uani .
O28 O 1.0130(5) 0.6477(2) 0.3318(2) 0.0289 1.0000 Uani .
O29 O 1.0702(5) 0.6794(3) 0.1858(2) 0.0309 1.0000 Uani .
N30 N 0.9615(5) 0.2245(3) 0.4019(2) 0.0177 1.0000 Uani .
O31 O 1.0188(5) 0.2578(3) 0.46903(19) 0.0250 1.0000 Uani .
O32 O 0.8778(4) 0.1319(2) 0.40438(18) 0.0196 1.0000 Uani .
O33 O 1.0407(4) -0.1019(2) 0.29973(19) 0.0207 1.0000 Uani .
O34 O 0.8329(4) -0.0578(2) 0.10903(18) 0.0214 1.0000 Uani .
O35 O 0.3639(4) 0.0013(2) 0.17670(18) 0.0206 1.0000 Uani .
O36 O 0.3167(4) -0.0113(3) 0.39692(19) 0.0286 1.0000 Uani .
O37 O 0.6939(5) -0.1095(3) 0.44320(19) 0.0242 1.0000 Uani .
O38 O 0.7550(5) 0.0998(3) -0.03702(19) 0.0263 1.0000 Uani .
Ba1 Ba 0.67279(3) 0.023006(18) 0.277611(14) 0.0139 1.0000 Uani .
H221 H 0.9801 0.4443 0.3835 0.0199 1.0000 Uiso R
H201 H 1.0990 0.5003 0.1108 0.0210 1.0000 Uiso R
H61 H 0.4645 0.6016 0.3717 0.0181 1.0000 Uiso R
H41 H 0.5913 0.5455 0.1065 0.0180 1.0000 Uiso R
H352 H 0.2808 0.0566 0.1763 0.0310 1.0000 Uiso R
H351 H 0.3675 -0.0305 0.1302 0.0313 1.0000 Uiso R
H372 H 0.7915 -0.1538 0.4539 0.0372 1.0000 Uiso R
H371 H 0.5974 -0.1521 0.4625 0.0373 1.0000 Uiso R
H332 H 1.0432 -0.1727 0.3064 0.0324 1.0000 Uiso R
H331 H 1.1396 -0.0837 0.2603 0.0321 1.0000 Uiso R
H342 H 0.9528 -0.0753 0.0900 0.0318 1.0000 Uiso R
H341 H 0.7648 -0.1089 0.0982 0.0324 1.0000 Uiso R
H382 H 0.7620 0.0594 0.0107 0.0406 1.0000 Uiso R
H381 H 0.7096 0.1656 -0.0282 0.0401 1.0000 Uiso R
H362 H 0.2099 -0.0365 0.3877 0.0428 1.0000 Uiso R
H361 H 0.2830 0.0122 0.4472 0.0434 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'
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'
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'
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'
Ba -0.3244 2.2819 20.3361 3.2160 19.2970 0.2756 10.8880 20.2073 2.6959 167.2020
2.7731 '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
C2 . O1 Ba1 . 145.9(2) yes
O1 . C2 C3 . 125.7(3) yes
O1 . C2 C7 . 123.1(3) yes
C3 . C2 C7 . 111.2(3) yes
C2 . C3 C4 . 124.6(3) yes
C2 . C3 N8 . 119.4(3) yes
C4 . C3 N8 . 116.0(3) yes
C3 . C4 C5 . 118.8(3) yes
C3 . C4 H41 . 120.5 no
C5 . C4 H41 . 120.7 no
C4 . C5 C6 . 121.6(3) yes
C4 . C5 N11 . 119.2(3) yes
C6 . C5 N11 . 119.2(3) yes
C5 . C6 C7 . 118.3(3) yes
C5 . C6 H61 . 120.7 no
C7 . C6 H61 . 121.0 no
C2 . C7 C6 . 125.6(3) yes
C2 . C7 N14 . 117.9(3) yes
C6 . C7 N14 . 116.6(3) yes
C3 . N8 O9 . 118.5(3) yes
C3 . N8 O10 . 118.8(3) yes
O9 . N8 O10 . 122.7(3) yes
N8 . O9 Ba1 . 143.6(2) yes
C5 . N11 O12 . 118.6(3) yes
C5 . N11 O13 . 118.0(3) yes
O12 . N11 O13 . 123.4(3) yes
N11 . O13 Ba1 1_565 133.9(2) yes
C7 . N14 O15 . 117.9(3) yes
C7 . N14 O16 . 117.8(3) yes
O15 . N14 O16 . 124.3(3) yes
C18 . O17 Ba1 . 122.9(2) yes
O17 . C18 C19 . 123.7(3) yes
O17 . C18 C23 . 124.2(3) yes
C19 . C18 C23 . 112.1(3) yes
C18 . C19 C20 . 124.7(3) yes
C18 . C19 N24 . 118.5(3) yes
C20 . C19 N24 . 116.8(3) yes
C19 . C20 C21 . 118.3(3) yes
C19 . C20 H201 . 120.5 no
C21 . C20 H201 . 121.3 no
C20 . C21 C22 . 122.1(3) yes
C20 . C21 N27 . 118.7(3) yes
C22 . C21 N27 . 119.1(3) yes
C21 . C22 C23 . 118.2(3) yes
C21 . C22 H221 . 121.4 no
C23 . C22 H221 . 120.4 no
C18 . C23 C22 . 124.6(3) yes
C18 . C23 N30 . 119.0(3) yes
C22 . C23 N30 . 116.4(3) yes
C19 . N24 O25 . 118.5(3) yes
C19 . N24 O26 . 117.7(3) yes
O25 . N24 O26 . 123.8(3) yes
C21 . N27 O28 . 118.0(3) yes
C21 . N27 O29 . 119.3(3) yes
O28 . N27 O29 . 122.7(3) yes
C23 . N30 O31 . 117.5(3) yes
C23 . N30 O32 . 120.0(3) yes
O31 . N30 O32 . 122.4(3) yes
N30 . O32 Ba1 . 134.3(2) yes
Ba1 . O33 H332 . 120.0 no
Ba1 . O33 H331 . 114.1 no
H332 . O33 H331 . 106.7 no
Ba1 . O34 H342 . 127.0 no
Ba1 . O34 H341 . 110.6 no
H342 . O34 H341 . 107.2 no
Ba1 . O35 H352 . 115.0 no
Ba1 . O35 H351 . 129.8 no
H352 . O35 H351 . 108.0 no
Ba1 . O36 H362 . 128.4 no
Ba1 . O36 H361 . 128.3 no
H362 . O36 H361 . 102.4 no
Ba1 . O37 H372 . 125.4 no
Ba1 . O37 H371 . 115.9 no
H372 . O37 H371 . 100.2 no
H382 . O38 H381 . 112.3 no
O17 . Ba1 O1 . 82.60(8) yes
O17 . Ba1 O36 . 148.96(8) yes
O1 . Ba1 O36 . 74.87(9) yes
O17 . Ba1 O35 . 127.63(8) yes
O1 . Ba1 O35 . 86.11(8) yes
O36 . Ba1 O35 . 72.37(8) yes
O17 . Ba1 O34 . 77.01(8) yes
O1 . Ba1 O34 . 125.60(8) yes
O36 . Ba1 O34 . 133.70(8) yes
O35 . Ba1 O34 . 68.96(8) yes
O17 . Ba1 O37 . 108.88(8) yes
O1 . Ba1 O37 . 111.44(8) yes
O36 . Ba1 O37 . 61.99(9) yes
O35 . Ba1 O37 . 122.80(8) yes
O34 . Ba1 O37 . 122.81(9) yes
O17 . Ba1 O33 . 63.70(8) yes
O1 . Ba1 O33 . 137.08(8) yes
O36 . Ba1 O33 . 122.12(9) yes
O35 . Ba1 O33 . 135.15(8) yes
O34 . Ba1 O33 . 73.81(8) yes
O17 . Ba1 O32 . 56.52(8) yes
O1 . Ba1 O32 . 69.57(8) yes
O36 . Ba1 O32 . 95.12(8) yes
O35 . Ba1 O32 . 155.04(8) yes
O34 . Ba1 O32 . 129.92(8) yes
O17 . Ba1 O13 1_545 135.00(8) yes
O1 . Ba1 O13 1_545 141.85(8) yes
O36 . Ba1 O13 1_545 71.91(9) yes
O35 . Ba1 O13 1_545 66.44(8) yes
O34 . Ba1 O13 1_545 69.96(8) yes
O17 . Ba1 O9 . 63.41(8) yes
O1 . Ba1 O9 . 54.62(8) yes
O36 . Ba1 O9 . 116.29(9) yes
O35 . Ba1 O9 . 68.45(8) yes
O34 . Ba1 O9 . 71.17(8) yes
O37 . Ba1 O33 . 61.13(8) yes
O37 . Ba1 O32 . 64.68(8) yes
O33 . Ba1 O32 . 69.81(8) yes
O37 . Ba1 O13 1_545 67.92(8) yes
O33 . Ba1 O13 1_545 78.06(8) yes
O32 . Ba1 O13 1_545 131.22(8) yes
O37 . Ba1 O9 . 163.52(8) yes
O33 . Ba1 O9 . 121.23(8) yes
O32 . Ba1 O9 . 100.02(7) yes
O13 1_545 Ba1 O9 . 128.20(7) yes
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
O1 C2 . 1.248(4) yes
O1 Ba1 . 2.728(3) yes
C2 C3 . 1.450(5) yes
C2 C7 . 1.453(5) yes
C3 C4 . 1.379(5) yes
C3 N8 . 1.452(4) yes
C4 C5 . 1.388(5) yes
C4 H41 . 0.930 no
C5 C6 . 1.393(5) yes
C5 N11 . 1.438(5) yes
C6 C7 . 1.365(5) yes
C6 H61 . 0.931 no
C7 N14 . 1.458(4) yes
N8 O9 . 1.237(4) yes
N8 O10 . 1.225(4) yes
O9 Ba1 . 3.070(3) yes
N11 O12 . 1.231(4) yes
N11 O13 . 1.236(4) yes
O13 Ba1 1_565 3.002(3) yes
N14 O15 . 1.224(4) yes
N14 O16 . 1.230(4) yes
O17 C18 . 1.255(4) yes
O17 Ba1 . 2.724(3) yes
C18 C19 . 1.447(5) yes
C18 C23 . 1.439(5) yes
C19 C20 . 1.370(5) yes
C19 N24 . 1.462(4) yes
C20 C21 . 1.387(5) yes
C20 H201 . 0.924 no
C21 C22 . 1.387(5) yes
C21 N27 . 1.439(5) yes
C22 C23 . 1.378(5) yes
C22 H221 . 0.930 no
C23 N30 . 1.453(5) yes
N24 O25 . 1.226(4) yes
N24 O26 . 1.226(4) yes
N27 O28 . 1.233(4) yes
N27 O29 . 1.229(4) yes
N30 O31 . 1.238(4) yes
N30 O32 . 1.231(4) yes
O32 Ba1 . 2.935(3) yes
O33 Ba1 . 2.823(3) yes
O33 H332 . 0.817 no
O33 H331 . 0.827 no
O34 Ba1 . 2.799(3) yes
O34 H342 . 0.820 no
O34 H341 . 0.809 no
O35 Ba1 . 2.789(3) yes
O35 H352 . 0.823 no
O35 H351 . 0.816 no
O36 Ba1 . 2.735(3) yes
O36 H362 . 0.819 no
O36 H361 . 0.818 no
O37 Ba1 . 2.821(3) yes
O37 H372 . 0.833 no
O37 H371 . 0.826 no
O38 H382 . 0.826 no
O38 H381 . 0.818 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
O35 H352 O17 1_455 152.46(11) 0.82 1.98 2.741(5) yes
O35 H352 O25 1_455 131.49(9) 0.82 2.44 3.043(5) yes
O35 H351 O38 2_655 155 0.82 1.99 2.746(5) yes
O37 H372 O31 2_756 158.33(11) 0.83 2.11 2.901(5) yes
O37 H371 O16 2_656 155.06(11) 0.83 2.20 2.969(5) yes
O33 H332 O28 1_545 173.02(12) 0.82 2.10 2.908(5) yes
O33 H332 O29 1_545 129.37(9) 0.82 2.59 3.167(5) yes
O33 H331 O35 1_655 165.15(10) 0.83 2.01 2.822(5) yes
O34 H342 O38 2_755 173.56(12) 0.82 1.98 2.798(5) yes
O34 H341 O12 1_545 155.08(10) 0.81 2.14 2.896(5) yes
O34 H341 O25 2_755 126.64(9) 0.81 2.59 3.136(5) yes
O38 H382 O34 . 167.00 0.83 2.01 2.822(5) yes
O36 H362 O33 1_455 149.88(11) 0.82 2.09 2.832(5) yes
O36 H361 O37 2_656 156.51(11) 0.82 2.11 2.882(5) yes
