#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:33:27 +0100 (jue 24 de mar de 2016) $
#$Revision: 179585 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/50/4505070.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_4505070
loop_
_publ_author_name
'Marinescu, Gabriela'
'Andruh, Marius'
'Julve, Miguel'
'Lloret, Francesc'
'Llusar, Rosa'
'Uriel, Santiago'
'Vaissermann, Jacqueline'
_publ_section_title
;
 Heteropolymetallic Supramolecular Solid-State Architectures Constructed
 from [Cr(AA)(C2O4)2]-Tectons, and Sustained by Coordinative, Hydrogen
 Bond and π−π Stacking Interactions (AA = 2,2‘-Bipyridine;
 1,10-Phenanthroline)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              261
_journal_paper_doi               10.1021/cg049944g
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C32 H20 Ba Cr2 N4 O18'
_chemical_formula_weight         989.86
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.520(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7608(12)
_cell_length_b                   21.176(4)
_cell_length_c                   21.462(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3478.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21924
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.823
_exptl_absorpt_correction_T_max  1.955418
_exptl_absorpt_correction_T_min  1.361971
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                4650
_reflns_number_total             7105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049944gsi20040205_063033.cif
_cod_data_source_block           str151m
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3478.5(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4505070
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_type_symbol
_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_symmetry_multiplicity
_atom_site_calc_flag
Ba1 Ba 0.79818(4) 0.256478(12) 0.268376(14) 0.03120(10) Uani 1 1 d
Cr1 Cr 0.61590(11) -0.01300(3) 0.32148(3) 0.0303(2) Uani 1 1 d
N1 N 0.7700(5) -0.07558(18) 0.3804(2) 0.0338(10) Uani 1 1 d
C1 C 0.8554(8) -0.1265(3) 0.3650(3) 0.0472(15) Uani 1 1 d
H1 H 0.841(6) -0.137(2) 0.321(2) 0.032(14) Uiso 1 1 d
O1 O 0.6018(5) -0.06993(16) 0.24838(15) 0.0398(9) Uani 1 1 d
Cr2 Cr 0.33066(11) 0.17304(4) 0.03291(4) 0.0314(2) Uani 1 1 d
N2 N 0.6193(5) 0.03136(18) 0.40758(18) 0.0298(9) Uani 1 1 d
C2 C 0.9568(8) -0.1641(3) 0.4098(3) 0.0512(16) Uani 1 1 d
H2 H 0.988(7) -0.202(3) 0.388(3) 0.061(18) Uiso 1 1 d
O2 O 0.3939(4) -0.05368(15) 0.32945(15) 0.0343(8) Uani 1 1 d
N3 N 0.3331(5) 0.09053(17) -0.01968(17) 0.0265(9) Uani 1 1 d
C3 C 0.9710(7) -0.1487(3) 0.4718(3) 0.0484(16) Uani 1 1 d
H3 H 1.039(6) -0.170(2) 0.502(2) 0.027(13) Uiso 1 1 d
O3 O 0.4273(5) -0.14376(17) 0.19662(16) 0.0499(10) Uani 1 1 d
N4 N 0.2404(5) 0.10915(19) 0.09292(18) 0.0327(10) Uani 1 1 d
C4 C 0.8879(7) -0.0949(3) 0.4911(3) 0.0391(13) Uani 1 1 d
O4 O 0.1980(5) -0.12214(16) 0.28113(18) 0.0460(10) Uani 1 1 d
C5 C 0.9037(8) -0.0726(3) 0.5554(3) 0.0467(15) Uani 1 1 d
H5 H 0.976(9) -0.109(3) 0.577(3) 0.10(3) Uiso 1 1 d
O5 O 0.4963(4) 0.05842(15) 0.27551(16) 0.0388(9) Uani 1 1 d
C6 C 0.8296(8) -0.0183(3) 0.5683(3) 0.0451(15) Uani 1 1 d
H6 H 0.853(6) -0.003(2) 0.610(2) 0.029(13) Uiso 1 1 d
O6 O 0.8263(4) 0.03345(15) 0.30830(16) 0.0347(8) Uani 1 1 d
O7 O 0.5526(5) 0.15536(17) 0.24201(18) 0.0494(11) Uani 1 1 d
C7 C 0.7306(7) 0.0204(2) 0.5198(2) 0.0353(13) Uani 1 1 d
O8 O 0.9040(5) 0.13173(15) 0.28788(17) 0.0400(9) Uani 1 1 d
C8 C 0.6525(8) 0.0786(3) 0.5298(3) 0.0410(15) Uani 1 1 d
H8 H 0.671(6) 0.094(2) 0.566(2) 0.029(14) Uiso 1 1 d
O9 O 1.1560(6) 0.2548(2) 0.2513(2) 0.0742(13) Uani 1 1 d
C9 C 0.5608(8) 0.1099(3) 0.4805(3) 0.0393(13) Uani 1 1 d
H9 H 0.519(6) 0.148(2) 0.484(2) 0.031(14) Uiso 1 1 d
O10 O 0.6477(10) 0.2190(3) 0.3713(3) 0.0665(16) Uani 1 1 d
H10A H 0.542(10) 0.225(4) 0.368(4) 0.09(4) Uiso 1 1 d
H10B H 0.693(9) 0.235(3) 0.396(3) 0.04(2) Uiso 1 1 d
C10 C 0.5445(7) 0.0857(2) 0.4198(3) 0.0360(12) Uani 1 1 d
H10 H 0.477(7) 0.105(2) 0.377(3) 0.056(16) Uiso 1 1 d
O11 O 0.7732(5) 0.21412(18) 0.14437(16) 0.0443(9) Uani 1 1 d
C11 C 0.7110(6) -0.0018(2) 0.4574(2) 0.0294(11) Uani 1 1 d
O12 O 0.4962(5) 0.28343(17) 0.17771(18) 0.0556(11) Uani 1 1 d
C12 C 0.7900(6) -0.0593(2) 0.4430(2) 0.0303(12) Uani 1 1 d
C13 C 0.4629(7) -0.1045(2) 0.2387(2) 0.0331(12) Uani 1 1 d
O13 O 0.5749(4) 0.16565(15) 0.07319(15) 0.0352(8) Uani 1 1 d
C14 C 0.3374(7) -0.0937(2) 0.2865(2) 0.0313(12) Uani 1 1 d
O14 O 0.3291(5) 0.24063(16) 0.09447(18) 0.0496(10) Uani 1 1 d
C15 C 0.5992(7) 0.1040(2) 0.2655(2) 0.0340(12) Uani 1 1 d
O15 O 0.0953(5) 0.18962(16) -0.01377(17) 0.0415(9) Uani 1 1 d
C16 C 0.7942(7) 0.0906(2) 0.2886(2) 0.0304(12) Uani 1 1 d
O16 O 0.3993(5) 0.22701(15) -0.03316(17) 0.0429(9) Uani 1 1 d
C17 C 0.6251(7) 0.2062(2) 0.1162(2) 0.0318(12) Uani 1 1 d
O17 O -0.0310(6) 0.2207(2) -0.1096(2) 0.0736(14) Uani 1 1 d
O18 O 0.2897(6) 0.2766(2) -0.1218(2) 0.0649(13) Uani 1 1 d
C18 C 0.4734(7) 0.2481(2) 0.1317(2) 0.0361(12) Uani 1 1 d
C19 C 0.0952(8) 0.2167(3) -0.0672(3) 0.0438(14) Uani 1 1 d
C20 C 0.2743(7) 0.2428(2) -0.0770(3) 0.0427(14) Uani 1 1 d
C21 C 0.3741(7) 0.0836(2) -0.0769(2) 0.0340(12) Uani 1 1 d
H21 H 0.414(6) 0.124(2) -0.0993(19) 0.024(12) Uiso 1 1 d
C22 C 0.3547(7) 0.0253(3) -0.1085(3) 0.0407(14) Uani 1 1 d
H22 H 0.389(6) 0.0237(19) -0.146(2) 0.021(12) Uiso 1 1 d
C23 C 0.2961(7) -0.0259(3) -0.0809(3) 0.0395(13) Uani 1 1 d
H23 H 0.276(7) -0.071(3) -0.103(2) 0.059(17) Uiso 1 1 d
C24 C 0.2544(6) -0.0208(2) -0.0200(2) 0.0314(12) Uani 1 1 d
C25 C 0.1921(7) -0.0716(3) 0.0148(3) 0.0401(14) Uani 1 1 d
H25 H 0.183(7) -0.108(3) -0.014(3) 0.063(19) Uiso 1 1 d
C26 C 0.1543(7) -0.0630(3) 0.0733(3) 0.0439(15) Uani 1 1 d
H26 H 0.121(8) -0.098(3) 0.098(3) 0.067(19) Uiso 1 1 d
C27 C 0.1677(6) -0.0022(3) 0.1025(2) 0.0366(13) Uani 1 1 d
C28 C 0.1227(8) 0.0103(3) 0.1618(3) 0.0498(16) Uani 1 1 d
H28 H 0.077(7) -0.022(2) 0.183(2) 0.042(15) Uiso 1 1 d
C29 C 0.1357(7) 0.0707(4) 0.1848(3) 0.0552(18) Uani 1 1 d
H29 H 0.104(7) 0.080(2) 0.228(3) 0.050(16) Uiso 1 1 d
C30 C 0.1923(7) 0.1193(3) 0.1491(3) 0.0459(15) Uani 1 1 d
H30 H 0.203(7) 0.161(2) 0.166(2) 0.047(16) Uiso 1 1 d
C31 C 0.2282(6) 0.0490(2) 0.0704(2) 0.0283(11) Uani 1 1 d
C32 C 0.2747(6) 0.0396(2) 0.0090(2) 0.0242(10) Uani 1 1 d
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'
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'
Cr Cr 0.3209 0.6236 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O17 Ba1 O8 86.56(13) 4_666 .
O17 Ba1 O10 59.84(19) 4_666 .
O8 Ba1 O10 76.20(15) . .
O17 Ba1 O4 99.56(13) 4_666 2_655
O8 Ba1 O4 156.10(11) . 2_655
O10 Ba1 O4 126.82(15) . 2_655
O17 Ba1 O11 154.81(13) 4_666 .
O8 Ba1 O11 79.03(11) . .
O10 Ba1 O11 134.07(16) . .
O4 Ba1 O11 86.33(11) 2_655 .
O17 Ba1 O12 145.23(13) 4_666 .
O8 Ba1 O12 118.91(10) . .
O10 Ba1 O12 101.19(19) . .
O4 Ba1 O12 67.24(11) 2_655 .
O11 Ba1 O12 59.44(11) . .
O17 Ba1 O7 121.04(13) 4_666 .
O8 Ba1 O7 59.24(10) . .
O10 Ba1 O7 65.78(17) . .
O4 Ba1 O7 131.65(10) 2_655 .
O11 Ba1 O7 68.34(11) . .
O12 Ba1 O7 64.43(11) . .
O17 Ba1 O9 78.49(14) 4_666 .
O8 Ba1 O9 74.82(12) . .
O10 Ba1 O9 129.97(18) . .
O4 Ba1 O9 83.74(12) 2_655 .
O11 Ba1 O9 77.84(12) . .
O12 Ba1 O9 128.48(13) . .
O7 Ba1 O9 126.48(13) . .
O17 Ba1 O3 81.05(12) 4_666 2_655
O8 Ba1 O3 145.52(10) . 2_655
O10 Ba1 O3 69.73(15) . 2_655
O4 Ba1 O3 58.31(10) 2_655 2_655
O11 Ba1 O3 121.94(10) . 2_655
O12 Ba1 O3 64.53(11) . 2_655
O7 Ba1 O3 100.63(12) . 2_655
O9 Ba1 O3 132.67(13) . 2_655
O5 Cr1 O2 91.90(14) . .
O5 Cr1 O6 82.91(14) . .
O2 Cr1 O6 174.75(14) . .
O5 Cr1 O1 96.45(15) . .
O2 Cr1 O1 82.32(14) . .
O6 Cr1 O1 97.46(14) . .
O5 Cr1 N2 91.97(15) . .
O2 Cr1 N2 90.18(14) . .
O6 Cr1 N2 90.76(14) . .
O1 Cr1 N2 168.88(15) . .
O5 Cr1 N1 169.10(15) . .
O2 Cr1 N1 95.33(15) . .
O6 Cr1 N1 89.92(15) . .
O1 Cr1 N1 92.59(16) . .
N2 Cr1 N1 79.89(16) . .
C1 N1 C12 117.8(5) . .
C1 N1 Cr1 128.7(4) . .
C12 N1 Cr1 113.4(3) . .
N1 C1 C2 122.6(6) . .
C13 O1 Cr1 114.2(3) . .
O14 Cr2 O13 82.71(14) . .
O14 Cr2 O16 95.45(17) . .
O13 Cr2 O16 90.40(15) . .
O14 Cr2 O15 96.03(15) . .
O13 Cr2 O15 172.56(16) . .
O16 Cr2 O15 82.41(15) . .
O14 Cr2 N4 91.01(17) . .
O13 Cr2 N4 94.34(15) . .
O16 Cr2 N4 172.43(15) . .
O15 Cr2 N4 93.01(15) . .
O14 Cr2 N3 170.19(16) . .
O13 Cr2 N3 94.44(14) . .
O16 Cr2 N3 93.96(15) . .
O15 Cr2 N3 87.98(14) . .
N4 Cr2 N3 79.81(15) . .
C10 N2 C11 118.3(4) . .
C10 N2 Cr1 128.7(3) . .
C11 N2 Cr1 113.0(3) . .
C3 C2 C1 119.0(6) . .
C14 O2 Cr1 115.6(3) . .
C21 N3 C32 118.8(4) . .
C21 N3 Cr2 128.3(3) . .
C32 N3 Cr2 112.8(3) . .
C2 C3 C4 121.2(6) . .
C13 O3 Ba1 111.9(3) . 2_645
C30 N4 C31 117.2(5) . .
C30 N4 Cr2 129.1(4) . .
C31 N4 Cr2 113.7(3) . .
C12 C4 C3 116.2(5) . .
C12 C4 C5 118.6(5) . .
C3 C4 C5 125.2(5) . .
C14 O4 Ba1 115.2(3) . 2_645
C6 C5 C4 120.6(5) . .
C15 O5 Cr1 114.0(3) . .
C5 C6 C7 122.4(5) . .
C16 O6 Cr1 113.3(3) . .
C15 O7 Ba1 116.1(3) . .
C11 C7 C8 117.3(5) . .
C11 C7 C6 117.3(5) . .
C8 C7 C6 125.4(5) . .
C16 O8 Ba1 119.4(3) . .
C9 C8 C7 119.7(5) . .
C8 C9 C10 120.7(6) . .
N2 C10 C9 121.9(5) . .
C17 O11 Ba1 115.4(3) . .
N2 C11 C7 122.0(5) . .
N2 C11 C12 117.1(4) . .
C7 C11 C12 120.9(5) . .
C18 O12 Ba1 114.9(3) . .
N1 C12 C4 123.1(5) . .
N1 C12 C11 116.5(4) . .
C4 C12 C11 120.3(5) . .
O3 C13 O1 125.7(5) . .
O3 C13 C14 120.0(5) . .
O1 C13 C14 114.3(4) . .
C17 O13 Cr2 115.1(3) . .
O4 C14 O2 126.0(5) . .
O4 C14 C13 120.5(4) . .
O2 C14 C13 113.5(4) . .
C18 O14 Cr2 114.4(3) . .
O7 C15 O5 125.6(5) . .
O7 C15 C16 120.2(5) . .
O5 C15 C16 114.2(4) . .
C19 O15 Cr2 113.5(4) . .
O8 C16 O6 125.1(5) . .
O8 C16 C15 121.0(4) . .
O6 C16 C15 113.9(4) . .
C20 O16 Cr2 114.9(3) . .
O11 C17 O13 127.0(5) . .
O11 C17 C18 120.1(4) . .
O13 C17 C18 112.8(4) . .
C19 O17 Ba1 155.8(4) . 4_465
O12 C18 O14 125.1(5) . .
O12 C18 C17 120.4(5) . .
O14 C18 C17 114.4(4) . .
O17 C19 O15 125.3(6) . .
O17 C19 C20 120.1(5) . .
O15 C19 C20 114.5(5) . .
O18 C20 O16 124.9(5) . .
O18 C20 C19 121.7(5) . .
O16 C20 C19 113.4(5) . .
N3 C21 C22 121.4(5) . .
C23 C22 C21 120.7(5) . .
C22 C23 C24 119.7(5) . .
C23 C24 C32 116.8(5) . .
C23 C24 C25 125.3(5) . .
C32 C24 C25 118.0(5) . .
C26 C25 C24 121.8(5) . .
C25 C26 C27 121.2(5) . .
C28 C27 C31 117.0(5) . .
C28 C27 C26 123.9(5) . .
C31 C27 C26 119.0(5) . .
C29 C28 C27 119.4(6) . .
C28 C29 C30 120.1(6) . .
N4 C30 C29 122.5(6) . .
N4 C31 C27 123.8(5) . .
N4 C31 C32 116.3(4) . .
C27 C31 C32 119.9(4) . .
N3 C32 C24 122.7(4) . .
N3 C32 C31 117.3(4) . .
C24 C32 C31 120.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O17 2.775(4) 4_666
Ba1 O8 2.778(3) .
Ba1 O10 2.779(5) .
Ba1 O4 2.783(3) 2_655
Ba1 O11 2.785(3) .
Ba1 O12 2.845(4) .
Ba1 O7 2.860(4) .
Ba1 O9 2.861(5) .
Ba1 O3 2.920(4) 2_655
Cr1 O5 1.954(3) .
Cr1 O2 1.959(3) .
Cr1 O6 1.966(3) .
Cr1 O1 1.967(3) .
Cr1 N2 2.069(4) .
Cr1 N1 2.070(4) .
N1 C1 1.335(7) .
N1 C12 1.372(6) .
C1 C2 1.389(8) .
O1 C13 1.291(6) .
Cr2 O14 1.949(3) .
Cr2 O13 1.955(3) .
Cr2 O16 1.962(4) .
Cr2 O15 1.964(4) .
Cr2 N4 2.068(4) .
Cr2 N3 2.082(4) .
N2 C10 1.334(6) .
N2 C11 1.376(6) .
C2 C3 1.358(9) .
O2 C14 1.274(5) .
N3 C21 1.327(6) .
N3 C32 1.357(6) .
C3 C4 1.403(8) .
O3 C13 1.226(6) .
O3 Ba1 2.920(4) 2_645
N4 C30 1.337(7) .
N4 C31 1.361(6) .
C4 C12 1.397(7) .
C4 C5 1.445(8) .
O4 C14 1.227(5) .
O4 Ba1 2.783(3) 2_645
C5 C6 1.336(8) .
O5 C15 1.294(6) .
C6 C7 1.444(7) .
O6 C16 1.292(5) .
O7 C15 1.227(6) .
C7 C11 1.402(7) .
C7 C8 1.406(8) .
O8 C16 1.221(5) .
C8 C9 1.347(8) .
C9 C10 1.387(7) .
O11 C17 1.218(6) .
C11 C12 1.419(7) .
O12 C18 1.228(6) .
C13 C14 1.544(7) .
O13 C17 1.274(5) .
O14 C18 1.273(6) .
C15 C16 1.539(7) .
O15 C19 1.282(6) .
O16 C20 1.279(6) .
C17 C18 1.553(7) .
O17 C19 1.225(6) .
O17 Ba1 2.775(4) 4_465
O18 C20 1.221(6) .
C19 C20 1.543(8) .
C21 C22 1.406(7) .
C22 C23 1.349(8) .
C23 C24 1.402(7) .
C24 C32 1.420(6) .
C24 C25 1.436(7) .
C25 C26 1.348(8) .
C26 C27 1.429(8) .
C27 C28 1.399(8) .
C27 C31 1.406(7) .
C28 C29 1.369(9) .
C29 C30 1.396(9) .
C31 C32 1.436(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10A O18 0.82(8) 2.01(8) 2.809(8) 165(8) 4_566
O10 H10B O17 0.68(6) 2.35(7) 2.770(9) 122(7) 4_666
