#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:05:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179439 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/36/4333651.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_4333651
loop_
_publ_author_name
'Zoran D. Matović'
'Vesna D. Miletić'
'Marina Ćendić'
'Auke Meetsma'
'Petra J. van Koningsbruggen'
'Robert J. Deeth'
_publ_contact_author_address
;
  Crystal Structure Center, Chemical Physics,
  Zernike Institute for Advanced Materials,
  University of Groningen,
  Nijenborgh 4,
  NL-9747 AG Groningen, The Netherlands.
;
_publ_contact_author_email       A.Meetsma@rug.nl
_publ_contact_author_fax         '+31 50 3634441'
_publ_contact_author_name
;
  Drs. A. Meetsma
;
_publ_contact_author_phone       '+31 50 3634368'
_publ_section_title
;
 Synthetic, Crystallographic, and Computational Study of Copper(II)
 Complexes of Ethylenediaminetetracarboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1238
_journal_page_last               1247
_journal_paper_doi               10.1021/ic301609t
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C13 H18 Ba Cu N2 O8, 8(H2 O)'
_chemical_formula_sum            'C13 H34 Ba Cu N2 O16'
_chemical_formula_weight         675.29
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_audit_creation_date             '2012-09-10   7:12:07'
_audit_creation_method
;
 PLATON <TABLE ACC> option    (version :: 260511)
 SHELXL97-2 & Manual Editing 
;
_audit_update_record
;
 First refinement :  '2006-04-21  12:23:22'
 2012-09-10     updated : H in riding mode
;
_cell_angle_alpha                101.056(1)
_cell_angle_beta                 108.737(1)
_cell_angle_gamma                95.195(1)
_cell_formula_units_Z            2
_cell_length_a                   9.0778(4)
_cell_length_b                   11.8362(5)
_cell_length_c                   11.9806(5)
_cell_measurement_reflns_used    9337
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.24
_cell_volume                     1180.29(9)
_computing_cell_refinement       'SAINT-Plus, (Bruker, 2001)'
_computing_data_collection       'SMART, (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus, (Bruker, 2001)'
_computing_molecular_graphics
;
 PLUTO (Meetsma, 2006) 
 PLATON (Spek, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 DIRDIF-99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type
;
  Bruker Smart Apex; CCD area detector 
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_detector
;
  CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10786
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  0.4953
_exptl_absorpt_correction_T_min  0.4069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001))'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       Block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0174P)²+1.8242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                5496
_reflns_number_total             5613
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic301609t_si_003.cif
_cod_data_source_block           global
_cod_database_code               4333651
#BEGIN Tags that were not found in dictionaries:
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    8.0
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ba Ba Uani 1.23683(1) 0.04164(1) 0.47151(1) 1.0 0.0107(1)
Cu Cu Uani 0.80510(3) 0.21778(2) 0.29180(2) 1.0 0.0113(1)
O1 O Uani 0.98645(19) 0.13973(14) 0.29569(14) 1.0 0.0161(4)
O2 O Uani 1.1839(2) 0.08752(15) 0.23935(15) 1.0 0.0192(5)
O3 O Uani 0.6241(2) 0.03366(14) 0.15797(15) 1.0 0.0190(5)
O4 O Uani 0.7664(2) -0.10408(15) 0.12021(16) 1.0 0.0249(6)
O5 O Uani 0.98434(19) 0.35989(14) 0.44662(14) 1.0 0.0157(4)
O6 O Uani 1.0149(2) 0.35919(16) 0.63848(15) 1.0 0.0206(5)
O7 O Uani 0.74574(19) 0.14838(13) 0.41525(14) 1.0 0.0145(4)
O8 O Uani 0.53672(19) 0.10704(14) 0.46801(14) 1.0 0.0152(5)
O24 O Uani 1.2401(2) -0.12805(16) 0.26496(16) 1.0 0.0194(5)
O25 O Uani 1.2722(2) 0.28326(15) 0.51929(16) 1.0 0.0183(5)
O27 O Uani 1.4459(2) 0.11633(15) 0.71288(16) 1.0 0.0163(5)
O28 O Uani 1.0653(2) 0.11434(15) 0.63277(15) 1.0 0.0162(5)
N1 N Uani 0.7949(3) 0.26769(18) 0.13729(18) 1.0 0.0200(6)
N2 N Uani 0.6307(2) 0.30989(18) 0.30142(18) 1.0 0.0185(6)
C1 C Uani 1.0790(3) 0.1491(2) 0.2359(2) 1.0 0.0164(6)
C2 C Uani 1.0722(3) 0.2382(2) 0.1575(2) 1.0 0.0230(7)
C3 C Uani 0.9554(3) 0.3222(2) 0.1524(2) 1.0 0.0225(7)
C4 C Uani 0.7197(3) 0.1747(2) 0.0220(2) 1.0 0.0213(7)
C5 C Uani 0.7592(3) 0.0513(2) 0.0190(2) 1.0 0.0196(6)
C6 C Uani 0.7131(3) -0.0109(2) 0.1063(2) 1.0 0.0182(6)
C7 C Uani 0.6929(3) 0.3635(2) 0.1349(2) 1.0 0.0203(7)
C8 C Uani 0.5606(3) 0.3303(2) 0.1783(2) 1.0 0.0214(7)
C9 C Uani 0.6870(3) 0.4247(2) 0.3930(2) 1.0 0.0193(6)
C10 C Uani 0.7775(3) 0.4146(2) 0.5203(2) 1.0 0.0175(6)
C11 C Uani 0.9370(3) 0.37473(19) 0.5362(2) 1.0 0.0159(6)
C12 C Uani 0.5171(3) 0.2333(2) 0.3331(2) 1.0 0.0185(6)
C13 C Uani 0.6047(3) 0.15829(19) 0.4123(2) 1.0 0.0143(6)
O21 O Uani 0.7659(2) 0.66118(17) 0.06159(17) 1.0 0.0232(5)
O22 O Uani 0.0769(2) 0.65073(16) 0.17716(17) 1.0 0.0210(5)
O23 O Uani 0.5838(2) 0.65497(17) 0.21733(18) 1.0 0.0235(6)
O26 O Uani 0.2937(3) 0.51643(19) 0.1445(2) 1.0 0.0317(6)
H2 H Uiso 1.17865 0.28532 0.18556 1.0 0.0276
H2' H Uiso 1.05102 0.19405 0.07340 1.0 0.0276
H3 H Uiso 0.99552 0.38445 0.22805 1.0 0.0270
H3' H Uiso 0.94890 0.35952 0.08411 1.0 0.0270
H4 H Uiso 0.74767 0.20228 -0.04275 1.0 0.0257
H4' H Uiso 0.60396 0.16887 0.00002 1.0 0.0257
H5 H Uiso 0.70587 0.00304 -0.06441 1.0 0.0235
H5' H Uiso 0.87417 0.05562 0.03726 1.0 0.0235
H7 H Uiso 0.75789 0.43811 0.18776 1.0 0.0244
H7' H Uiso 0.64913 0.37435 0.05126 1.0 0.0244
H8 H Uiso 0.49690 0.39369 0.18078 1.0 0.0256
H8' H Uiso 0.49103 0.25861 0.12246 1.0 0.0256
H9 H Uiso 0.59474 0.46272 0.39452 1.0 0.0232
H9' H Uiso 0.75558 0.47573 0.36688 1.0 0.0232
H10 H Uiso 0.71173 0.35878 0.54374 1.0 0.0210
H10' H Uiso 0.79480 0.49156 0.57660 1.0 0.0210
H12 H Uiso 0.43825 0.18293 0.25799 1.0 0.0222
H12' H Uiso 0.46044 0.28218 0.37655 1.0 0.0222
H24 H Uiso 1.184(4) -0.200(3) 0.236(3) 1.0 0.0291
H24' H Uiso 1.205(4) -0.084(3) 0.234(3) 1.0 0.0291
H25 H Uiso 1.313(4) 0.306(3) 0.591(3) 1.0 0.0275
H25' H Uiso 1.182(4) 0.308(3) 0.499(3) 1.0 0.0275
H27 H Uiso 1.427(4) 0.079(3) 0.754(3) 1.0 0.0244
H27' H Uiso 1.518(4) 0.121(3) 0.715(3) 1.0 0.0244
H28 H Uiso 1.113(4) 0.112(3) 0.700(3) 1.0 0.0243
H28' H Uiso 1.059(4) 0.179(3) 0.638(3) 1.0 0.0243
H21 H Uiso 0.861(5) 0.659(3) 0.094(3) 1.0 0.0347
H21' H Uiso 0.761(4) 0.727(3) 0.068(3) 1.0 0.0347
H22 H Uiso 0.125(4) 0.615(3) 0.165(3) 1.0 0.0315
H22' H Uiso 0.061(4) 0.639(3) 0.240(3) 1.0 0.0315
H23 H Uiso 0.633(4) 0.646(3) 0.176(3) 1.0 0.0352
H23' H Uiso 0.567(5) 0.708(3) 0.221(3) 1.0 0.0352
H26 H Uiso 0.265(5) 0.467(4) 0.083(4) 1.0 0.0475
H26' H Uiso 0.360(5) 0.552(4) 0.152(4) 1.0 0.0475
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
_geom_angle_publ_flag
O1 Ba O2 43.87(5) . . yes
O1 Ba O24 87.72(5) . . yes
O1 Ba O25 64.79(5) . . yes
O1 Ba O27 137.07(5) . . yes
O1 Ba O28 82.97(5) . . yes
O1 Ba O8 112.16(5) . 1_655 yes
O1 Ba O7 138.06(5) . 2_756 yes
O1 Ba O8 154.10(4) . 2_756 yes
O1 Ba O28 67.53(5) . 2_756 yes
O2 Ba O24 56.41(5) . . yes
O2 Ba O25 77.09(5) . . yes
O2 Ba O27 141.16(5) . . yes
O2 Ba O28 126.36(5) . . yes
O2 Ba O8 75.49(5) . 1_655 yes
O2 Ba O7 140.21(5) . 2_756 yes
O2 Ba O8 113.49(5) . 2_756 yes
O2 Ba O28 87.59(5) . 2_756 yes
O24 Ba O25 131.25(5) . . yes
O24 Ba O27 132.80(5) . . yes
O24 Ba O28 146.04(5) . . yes
O8 Ba O24 78.19(5) 1_655 . yes
O7 Ba O24 84.61(5) 2_756 . yes
O8 Ba O24 66.55(5) 2_756 . yes
O24 Ba O28 71.26(5) . 2_756 yes
O25 Ba O27 75.59(5) . . yes
O25 Ba O28 72.84(5) . . yes
O8 Ba O25 76.66(5) 1_655 . yes
O7 Ba O25 142.65(5) 2_756 . yes
O8 Ba O25 130.39(5) 2_756 . yes
O25 Ba O28 124.61(5) . 2_756 yes
O27 Ba O28 69.74(5) . . yes
O8 Ba O27 71.73(5) 1_655 . yes
O7 Ba O27 70.58(5) 2_756 . yes
O8 Ba O27 67.31(5) 2_756 . yes
O27 Ba O28 130.85(5) . 2_756 yes
O8 Ba O28 135.43(5) 1_655 . yes
O7 Ba O28 80.91(5) 2_756 . yes
O8 Ba O28 119.91(5) 2_756 . yes
O28 Ba O28 75.01(5) . 2_756 yes
O7 Ba O8 106.45(5) 2_756 1_655 yes
O8 Ba O8 61.43(5) 1_655 2_756 yes
O8 Ba O28 149.45(5) 1_655 2_756 yes
O7 Ba O8 46.29(5) 2_756 2_756 yes
O7 Ba O28 70.96(5) 2_756 2_756 yes
O8 Ba O28 104.66(5) 2_756 2_756 yes
O1 Cu O3 89.66(7) . . yes
O1 Cu O5 84.82(7) . . yes
O1 Cu O7 97.12(7) . . yes
O1 Cu N1 93.38(9) . . yes
O1 Cu N2 174.68(8) . . yes
O3 Cu O5 166.67(6) . . yes
O3 Cu O7 79.26(6) . . yes
O3 Cu N1 86.79(7) . . yes
O3 Cu N2 95.42(7) . . yes
O5 Cu O7 89.37(6) . . yes
O5 Cu N1 105.62(8) . . yes
O5 Cu N2 89.88(7) . . yes
O7 Cu N1 162.44(9) . . yes
O7 Cu N2 82.31(8) . . yes
N1 Cu N2 88.50(10) . . yes
Ba O1 Cu 139.32(7) . . yes
Ba O1 C1 88.71(14) . . yes
Cu O1 C1 128.14(16) . . yes
Ba O2 C1 99.50(14) . . yes
Cu O3 C6 100.24(15) . . yes
Cu O5 C11 108.27(15) . . yes
Cu O7 C13 113.09(14) . . yes
Ba O7 Cu 145.23(8) 2_756 . yes
Ba O7 C13 94.14(13) 2_756 . yes
Ba O8 C13 140.90(16) 1_455 . yes
Ba O8 C13 95.04(15) 2_756 . yes
Ba O8 Ba 118.57(6) 1_455 2_756 yes
Ba O28 Ba 104.99(5) . 2_756 yes
Ba O24 H24' 81(3) . . no
H24 O24 H24' 115(4) . . no
Ba O24 H24 126(2) . . no
H25 O25 H25' 107(4) . . no
Ba O25 H25 106(3) . . no
Ba O25 H25' 112(2) . . no
Ba O27 H27 112(3) . . no
H27 O27 H27' 114(4) . . no
Ba O27 H27' 111(3) . . no
Ba O28 H28 111(3) . . no
Ba O28 H28' 114(3) 2_756 . no
Ba O28 H28 113(3) 2_756 . no
Ba O28 H28' 110(3) . . no
H28 O28 H28' 103(4) . . no
H21 O21 H21' 105(4) . . no
H22 O22 H22' 108(4) . . no
H23 O23 H23' 108(5) . . no
H26 O26 H26' 113(5) . . no
Cu N1 C4 115.60(16) . . yes
Cu N1 C7 103.51(15) . . yes
C3 N1 C7 107.71(19) . . yes
C4 N1 C7 108.3(2) . . yes
C3 N1 C4 113.2(2) . . yes
Cu N1 C3 107.86(15) . . yes
Cu N2 C12 105.94(15) . . yes
C8 N2 C9 109.63(19) . . yes
C8 N2 C12 112.14(19) . . yes
C9 N2 C12 110.32(18) . . yes
Cu N2 C8 104.97(15) . . yes
Cu N2 C9 113.75(15) . . yes
O1 C1 O2 122.0(2) . . yes
O2 C1 C2 115.2(2) . . yes
O1 C1 C2 122.8(2) . . yes
C1 C2 C3 119.7(2) . . no
N1 C3 C2 114.3(2) . . yes
N1 C4 C5 119.0(2) . . yes
C4 C5 C6 115.8(2) . . no
O3 C6 O4 125.0(2) . . yes
O3 C6 C5 117.9(2) . . yes
O4 C6 C5 117.1(2) . . yes
N1 C7 C8 109.6(2) . . yes
N2 C8 C7 108.1(2) . . yes
N2 C9 C10 113.9(2) . . yes
C9 C10 C11 114.8(2) . . no
O5 C11 O6 123.6(3) . . yes
O5 C11 C10 118.5(2) . . yes
O6 C11 C10 117.9(2) . . yes
N2 C12 C13 110.0(2) . . yes
O7 C13 C12 117.4(2) . . yes
O8 C13 C12 119.2(2) . . yes
O7 C13 O8 123.4(2) . . yes
C3 C2 H2' 107 . . no
C1 C2 H2 107 . . no
C1 C2 H2' 107 . . no
H2 C2 H2' 107 . . no
C3 C2 H2 107 . . no
N1 C3 H3 109 . . no
N1 C3 H3' 109 . . no
C2 C3 H3 109 . . no
C2 C3 H3' 109 . . no
H3 C3 H3' 108 . . no
N1 C4 H4' 108 . . no
C5 C4 H4 108 . . no
C5 C4 H4' 108 . . no
N1 C4 H4 108 . . no
H4 C4 H4' 107 . . no
C6 C5 H5' 108 . . no
H5 C5 H5' 107 . . no
C4 C5 H5 108 . . no
C4 C5 H5' 108 . . no
C6 C5 H5 108 . . no
N1 C7 H7' 110 . . no
C8 C7 H7 110 . . no
N1 C7 H7 110 . . no
C8 C7 H7' 110 . . no
H7 C7 H7' 108 . . no
H8 C8 H8' 108 . . no
C7 C8 H8 110 . . no
C7 C8 H8' 110 . . no
N2 C8 H8 110 . . no
N2 C8 H8' 110 . . no
H9 C9 H9' 108 . . no
N2 C9 H9 109 . . no
N2 C9 H9' 109 . . no
C10 C9 H9 109 . . no
C10 C9 H9' 109 . . no
C9 C10 H10' 109 . . no
C11 C10 H10 109 . . no
C9 C10 H10 109 . . no
C11 C10 H10' 109 . . no
H10 C10 H10' 108 . . no
H12 C12 H12' 108 . . no
C13 C12 H12 110 . . no
C13 C12 H12' 110 . . no
N2 C12 H12 110 . . no
N2 C12 H12' 110 . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba O1 3.0481(17) . yes
Ba O2 2.8337(17) . yes
Ba O24 2.8828(18) . yes
Ba O25 2.7744(18) . yes
Ba O27 2.8170(18) . yes
Ba O28 2.9044(18) . yes
Ba O8 2.7778(18) 1_655 yes
Ba O7 2.8321(16) 2_756 yes
Ba O8 2.8346(18) 2_756 yes
Ba O28 2.9135(19) 2_756 yes
Cu O1 1.9515(18) . yes
Cu O3 2.5177(17) . yes
Cu O5 2.2991(17) . yes
Cu O7 2.0126(16) . yes
Cu N1 2.026(2) . yes
Cu N2 2.022(2) . yes
O1 C1 1.277(3) . yes
O2 C1 1.246(3) . yes
O3 C6 1.260(3) . yes
O4 C6 1.262(3) . yes
O5 C11 1.267(3) . yes
O6 C11 1.261(3) . yes
O7 C13 1.286(3) . yes
O8 C13 1.244(3) . yes
O24 H24' 0.73(4) . no
O24 H24 0.89(4) . no
O25 H25' 0.87(4) . no
O25 H25 0.80(3) . no
O27 H27 0.77(4) . no
O27 H27' 0.64(4) . no
O28 H28 0.79(3) . no
O28 H28' 0.77(4) . no
O21 H21 0.83(4) . no
O21 H21' 0.78(4) . no
O22 H22 0.66(4) . no
O22 H22' 0.85(3) . no
O23 H23' 0.66(4) . no
O23 H23 0.77(4) . no
O26 H26' 0.67(5) . no
O26 H26 0.80(4) . no
N1 C7 1.526(4) . yes
N1 C3 1.479(4) . yes
N1 C4 1.504(3) . yes
N2 C9 1.501(3) . yes
N2 C12 1.498(3) . yes
N2 C8 1.483(3) . yes
C1 C2 1.534(3) . no
C2 C3 1.513(4) . no
C4 C5 1.532(3) . no
C5 C6 1.527(3) . no
C7 C8 1.504(4) . no
C9 C10 1.516(3) . no
C10 C11 1.529(4) . no
C12 C13 1.512(3) . no
C2 H2' 0.99 . no
C2 H2 0.99 . no
C3 H3 0.99 . no
C3 H3' 0.99 . no
C4 H4 0.99 . no
C4 H4' 0.99 . no
C5 H5 0.99 . no
C5 H5' 0.99 . no
C7 H7 0.99 . no
C7 H7' 0.99 . no
C8 H8' 0.99 . no
C8 H8 0.99 . no
C9 H9' 0.99 . no
C9 H9 0.99 . no
C10 H10 0.99 . no
C10 H10' 0.99 . no
C12 H12 0.99 . no
C12 H12' 0.99 . no
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
_geom_hbond_publ_flag
O21 H21 O22 0.83(4) 1.91(4) 2.742(3) 176(4) 1_655 yes
O21 H21' O4 0.78(4) 1.97(4) 2.731(3) 168(3) 1_565 yes
O22 H22 O26 0.66(4) 2.06(4) 2.716(3) 173(3) . yes
O22 H22' O6 0.85(3) 1.80(4) 2.618(3) 163(4) 2_666 yes
O23 H23 O21 0.77(4) 2.12(4) 2.869(3) 167(4) . yes
O23 H23' O27 0.66(4) 2.11(4) 2.740(3) 163(4) 2_766 yes
O24 H24 O22 0.89(4) 1.83(4) 2.720(3) 178(4) 1_645 yes
O25 H25 O23 0.80(3) 2.12(3) 2.914(3) 173(4) 2_766 yes
O25 H25' O5 0.87(4) 1.90(4) 2.771(3) 177(3) . yes
O26 H26 O21 0.80(4) 2.00(5) 2.785(3) 170(5) 2_665 yes
O26 H26' O23 0.67(5) 2.10(5) 2.753(3) 166(5) . yes
O27 H27 O3 0.77(4) 1.96(4) 2.726(3) 173(4) 2_756 yes
O27 H27' O24 0.64(4) 2.12(4) 2.765(3) 175(4) 2_856 yes
O28 H28 O4 0.79(3) 2.10(3) 2.894(2) 178(5) 2_756 yes
O28 H28' O6 0.77(4) 2.21(4) 2.966(3) 174(4) . yes
C8 H8 O26 0.9900 2.4300 3.401(4) 166 . yes
C12 H12 O2 0.9900 2.4000 3.085(3) 126 1_455 yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ba O1 Cu -170.01(16) . . . no
O2 Ba O1 C1 -12.87(13) . . . no
O24 Ba O1 Cu 149.24(12) . . . no
O24 Ba O1 C1 -53.62(13) . . . no
O25 Ba O1 Cu -72.34(12) . . . no
O25 Ba O1 C1 84.81(14) . . . no
O27 Ba O1 Cu -47.88(15) . . . no
O27 Ba O1 C1 109.26(14) . . . no
O28 Ba O1 Cu 1.96(12) . . . no
O28 Ba O1 C1 159.11(14) . . . no
O8 Ba O1 Cu -134.49(11) 1_655 . . no
O8 Ba O1 C1 22.66(14) 1_655 . . no
O7 Ba O1 Cu 69.91(14) 2_756 . . no
O7 Ba O1 C1 -132.95(13) 2_756 . . no
O8 Ba O1 Cu 155.59(10) 2_756 . . no
O8 Ba O1 C1 -47.26(19) 2_756 . . no
O28 Ba O1 Cu 78.60(12) 2_756 . . no
O28 Ba O1 C1 -124.25(14) 2_756 . . no
O1 Ba O2 C1 13.38(14) . . . no
O24 Ba O2 C1 141.84(17) . . . no
O25 Ba O2 C1 -53.53(15) . . . no
O27 Ba O2 C1 -99.75(16) . . . no
O28 Ba O2 C1 3.47(17) . . . no
O8 Ba O2 C1 -132.85(16) 1_655 . . no
O7 Ba O2 C1 128.73(15) 2_756 . . no
O8 Ba O2 C1 177.77(14) 2_756 . . no
O28 Ba O2 C1 72.83(15) 2_756 . . no
O1 Ba O28 Ba 68.55(5) . . 2_756 no
O2 Ba O28 Ba 75.45(7) . . 2_756 no
O24 Ba O28 Ba -6.68(12) . . 2_756 no
O25 Ba O28 Ba 134.27(7) . . 2_756 no
O27 Ba O28 Ba -145.15(7) . . 2_756 no
O8 Ba O28 Ba -176.85(5) 1_655 . 2_756 no
O7 Ba O28 Ba -72.60(6) 2_756 . 2_756 no
O8 Ba O28 Ba -98.52(6) 2_756 . 2_756 no
O28 Ba O28 Ba 0.00(4) 2_756 . 2_756 no
O1 Ba O8 C13 -6.2(2) . 1_655 1_655 no
O2 Ba O8 C13 18.4(2) . 1_655 1_655 no
O24 Ba O8 C13 76.4(2) . 1_655 1_655 no
O25 Ba O8 C13 -61.5(2) . 1_655 1_655 no
O27 Ba O8 C13 -140.5(2) . 1_655 1_655 no
O28 Ba O8 C13 -109.2(2) . 1_655 1_655 no
O1 Ba O7 Cu -68.80(15) . 2_756 2_756 no
O1 Ba O7 C13 148.67(12) . 2_756 2_756 no
O2 Ba O7 Cu -138.37(12) . 2_756 2_756 no
O2 Ba O7 C13 79.10(15) . 2_756 2_756 no
O24 Ba O7 Cu -149.31(14) . 2_756 2_756 no
O24 Ba O7 C13 68.16(13) . 2_756 2_756 no
O25 Ba O7 Cu 45.26(18) . 2_756 2_756 no
O25 Ba O7 C13 -97.27(14) . 2_756 2_756 no
O27 Ba O7 Cu 71.50(13) . 2_756 2_756 no
O27 Ba O7 C13 -71.04(13) . 2_756 2_756 no
O28 Ba O7 Cu -0.12(13) . 2_756 2_756 no
O28 Ba O7 C13 -142.65(13) . 2_756 2_756 no
O1 Ba O8 C13 -118.70(15) . 2_756 2_756 no
O2 Ba O8 C13 -143.97(13) . 2_756 2_756 no
O24 Ba O8 C13 -111.77(14) . 2_756 2_756 no
O25 Ba O8 C13 123.17(13) . 2_756 2_756 no
O27 Ba O8 C13 78.40(13) . 2_756 2_756 no
O28 Ba O8 C13 30.74(15) . 2_756 2_756 no
O1 Ba O28 Ba -88.49(6) . 2_756 2_756 no
O2 Ba O28 Ba -128.72(6) . 2_756 2_756 no
O24 Ba O28 Ba 176.07(7) . 2_756 2_756 no
O25 Ba O28 Ba -56.22(8) . 2_756 2_756 no
O27 Ba O28 Ba 45.13(9) . 2_756 2_756 no
O28 Ba O28 Ba 0.00(6) . 2_756 2_756 no
O3 Cu O1 Ba -107.87(11) . . . no
O3 Cu O1 C1 101.72(19) . . . no
O5 Cu O1 Ba 59.98(11) . . . no
O5 Cu O1 C1 -90.44(19) . . . no
O7 Cu O1 Ba -28.73(12) . . . no
O7 Cu O1 C1 -179.15(19) . . . no
N1 Cu O1 Ba 165.37(12) . . . no
N1 Cu O1 C1 15.0(2) . . . no
O1 Cu O3 C6 -27.69(14) . . . no
O7 Cu O3 C6 -125.00(15) . . . no
N1 Cu O3 C6 65.71(16) . . . no
N2 Cu O3 C6 153.90(15) . . . no
O1 Cu O5 C11 -124.50(16) . . . no
O7 Cu O5 C11 -27.29(16) . . . no
N1 Cu O5 C11 143.43(16) . . . no
N2 Cu O5 C11 55.02(16) . . . no
O1 Cu O7 C13 -162.92(15) . . . no
O1 Cu O7 Ba -24.19(14) . . 2_756 no
O3 Cu O7 C13 -74.62(15) . . . no
O3 Cu O7 Ba 64.11(13) . . 2_756 no
O5 Cu O7 C13 112.38(15) . . . no
O5 Cu O7 Ba -108.89(13) . . 2_756 no
N2 Cu O7 C13 22.42(15) . . . no
N2 Cu O7 Ba 161.15(14) . . 2_756 no
O1 Cu N1 C3 -49.04(16) . . . no
O1 Cu N1 C4 78.7(2) . . . no
O1 Cu N1 C7 -163.00(15) . . . no
O3 Cu N1 C3 -138.51(16) . . . no
O3 Cu N1 C4 -10.7(2) . . . no
O3 Cu N1 C7 107.53(15) . . . no
O5 Cu N1 C3 36.52(17) . . . no
O5 Cu N1 C4 164.30(18) . . . no
O5 Cu N1 C7 -77.44(16) . . . no
N2 Cu N1 C3 125.97(16) . . . no
N2 Cu N1 C4 -106.3(2) . . . no
N2 Cu N1 C7 12.02(16) . . . no
O3 Cu N2 C8 -69.85(15) . . . no
O3 Cu N2 C9 170.31(15) . . . no
O3 Cu N2 C12 48.96(14) . . . no
O5 Cu N2 C8 122.40(15) . . . no
O5 Cu N2 C9 2.56(15) . . . no
O5 Cu N2 C12 -118.78(14) . . . no
O7 Cu N2 C8 -148.22(15) . . . no
O7 Cu N2 C9 91.94(16) . . . no
O7 Cu N2 C12 -29.40(13) . . . no
N1 Cu N2 C8 16.78(16) . . . no
N1 Cu N2 C9 -103.06(16) . . . no
N1 Cu N2 C12 135.60(15) . . . no
Ba O1 C1 O2 24.4(2) . . . no
Ba O1 C1 C2 -154.1(2) . . . no
Cu O1 C1 O2 -174.33(16) . . . no
Cu O1 C1 C2 7.2(3) . . . no
Ba O2 C1 O1 -26.8(2) . . . no
Ba O2 C1 C2 151.79(16) . . . no
Cu O3 C6 O4 113.4(2) . . . no
Cu O3 C6 C5 -67.3(2) . . . no
Cu O5 C11 O6 119.8(2) . . . no
Cu O5 C11 C10 -60.7(2) . . . no
Cu O7 C13 O8 169.20(18) . . . no
Cu O7 C13 C12 -8.7(2) . . . no
Ba O7 C13 O8 11.4(2) 2_756 . . no
Ba O7 C13 C12 -166.51(17) 2_756 . . no
Ba O8 C13 O7 -161.79(15) 1_455 . . no
Ba O8 C13 C12 16.1(4) 1_455 . . no
Ba O8 C13 O7 -11.4(2) 2_756 . . no
Ba O8 C13 C12 166.47(18) 2_756 . . no
Cu N1 C3 C2 68.4(2) . . . no
C4 N1 C3 C2 -60.7(3) . . . no
C7 N1 C3 C2 179.55(18) . . . no
Cu N1 C4 C5 -42.3(3) . . . no
C3 N1 C4 C5 82.8(3) . . . no
C7 N1 C4 C5 -157.8(2) . . . no
Cu N1 C7 C8 -39.3(2) . . . no
C3 N1 C7 C8 -153.39(18) . . . no
C4 N1 C7 C8 83.9(2) . . . no
Cu N2 C8 C7 -42.9(2) . . . no
C9 N2 C8 C7 79.7(2) . . . no
C12 N2 C8 C7 -157.41(19) . . . no
Cu N2 C9 C10 -56.2(3) . . . no
C8 N2 C9 C10 -173.4(2) . . . no
C12 N2 C9 C10 62.6(3) . . . no
Cu N2 C12 C13 32.3(2) . . . no
C8 N2 C12 C13 146.27(19) . . . no
C9 N2 C12 C13 -91.2(2) . . . no
O1 C1 C2 C3 2.0(3) . . . no
O2 C1 C2 C3 -176.6(2) . . . no
C1 C2 C3 N1 -45.1(3) . . . no
N1 C4 C5 C6 62.0(3) . . . no
C4 C5 C6 O3 11.8(3) . . . no
C4 C5 C6 O4 -168.8(2) . . . no
N1 C7 C8 N2 57.0(2) . . . no
N2 C9 C10 C11 67.5(3) . . . no
C9 C10 C11 O5 3.8(3) . . . no
C9 C10 C11 O6 -176.7(2) . . . no
N2 C12 C13 O7 -16.7(3) . . . no
N2 C12 C13 O8 165.3(2) . . . no
