# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Qingjin Meng'
'S. Gao'
'Wenlong Liu'
'Jingli Xie'
'Yang Zou'

_publ_contact_author_name        'Prof Qingjin Meng'
_publ_contact_author_address     
;
Chemistry department
Coordination Chemistry Institute
State Key Laboratory of Coordinatio
nanjing
210093
CHINA
;

_publ_contact_author_email       MENGQJ@NETRA.NJU.EDU.CN

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
A novel molecular ladder structure of Cu(II)-Ba(II)
coordination polymer exhibiting ferromagnetic coupling
;

data_21024bm
_database_code_CSD               217031

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 Ba Cu2 N4 O11, 2(H2 O) '
_chemical_formula_sum            'C26 H36 Ba Cu2 N4 O13'
_chemical_formula_weight         877.01

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'
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'

_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2483(13)
_cell_length_b                   9.7341(16)
_cell_length_c                   20.871(3)
_cell_angle_alpha                77.325(3)
_cell_angle_beta                 81.574(3)
_cell_angle_gamma                81.341(3)
_cell_volume                     1605.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8081
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.1529
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5563
_reflns_number_gt                3122
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0004P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5563
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.41775(6) 1.13768(5) 0.41205(2) 0.03580(16) Uani 1 1 d . . .
Cu1 Cu 0.40577(12) 0.76115(9) 0.30851(5) 0.0349(3) Uani 1 1 d . . .
Cu2 Cu 0.84929(12) 0.73867(10) 0.26547(5) 0.0427(3) Uani 1 1 d . . .
N1 N 0.3858(7) 0.6215(6) 0.2597(3) 0.0343(17) Uani 1 1 d . . .
N2 N 0.5405(7) 0.6168(6) 0.3583(3) 0.0312(16) Uani 1 1 d . . .
N3 N 0.7143(8) 0.8877(7) 0.2120(4) 0.048(2) Uani 1 1 d . . .
N4 N 0.8497(8) 0.8732(7) 0.3170(3) 0.0393(18) Uani 1 1 d . . .
C1 C 0.2102(9) 0.8992(9) 0.2073(4) 0.040(2) Uani 1 1 d . . .
C2 C 0.1356(10) 1.0306(9) 0.1716(4) 0.049(2) Uani 1 1 d . . .
H2 H 0.1290 1.1125 0.1884 0.059 Uiso 1 1 calc R . .
C3 C 0.0753(10) 1.0383(11) 0.1147(4) 0.059(3) Uani 1 1 d . . .
H3 H 0.0278 1.1250 0.0924 0.071 Uiso 1 1 calc R . .
C4 C 0.0835(12) 0.9182(11) 0.0893(4) 0.063(3) Uani 1 1 d . . .
H4 H 0.0414 0.9248 0.0496 0.076 Uiso 1 1 calc R . .
C5 C 0.1512(10) 0.7910(10) 0.1207(4) 0.053(3) Uani 1 1 d . . .
H5 H 0.1542 0.7115 0.1025 0.064 Uiso 1 1 calc R . .
C6 C 0.2189(9) 0.7760(9) 0.1818(4) 0.038(2) Uani 1 1 d . . .
C7 C 0.2929(10) 0.6349(8) 0.2128(4) 0.039(2) Uani 1 1 d . . .
C8 C 0.2513(10) 0.5083(9) 0.1904(4) 0.057(3) Uani 1 1 d . . .
H8A H 0.2399 0.4307 0.2282 0.068 Uiso 1 1 calc R . .
H8B H 0.1461 0.5328 0.1726 0.068 Uiso 1 1 calc R . .
C9 C 0.3815(9) 0.4599(8) 0.1383(4) 0.056 Uani 1 1 d . . .
H9A H 0.4003 0.5386 0.1025 0.084 Uiso 1 1 calc R . .
H9B H 0.3444 0.3865 0.1221 0.084 Uiso 1 1 calc R . .
H9C H 0.4824 0.4238 0.1574 0.084 Uiso 1 1 calc R . .
C10 C 0.4583(10) 0.4832(8) 0.2907(4) 0.048(2) Uani 1 1 d . . .
H10A H 0.5448 0.4466 0.2598 0.057 Uiso 1 1 calc R . .
H10B H 0.3747 0.4188 0.3020 0.057 Uiso 1 1 calc R . .
C11 C 0.5307(9) 0.4893(9) 0.3532(4) 0.035(2) Uani 1 1 d . . .
C12 C 0.5800(9) 0.6483(7) 0.4181(4) 0.033(2) Uani 1 1 d . . .
H12A H 0.6983 0.6301 0.4198 0.040 Uiso 1 1 calc R . .
H12B H 0.5265 0.5886 0.4564 0.040 Uiso 1 1 calc R . .
C13 C 0.5206(9) 0.8023(8) 0.4187(4) 0.032(2) Uani 1 1 d . . .
C14 C 0.7949(10) 0.6277(10) 0.1580(5) 0.046(2) Uani 1 1 d . . .
C15 C 0.8350(11) 0.5166(10) 0.1235(5) 0.063(3) Uani 1 1 d . . .
H15 H 0.8824 0.4288 0.1449 0.076 Uiso 1 1 calc R . .
C16 C 0.8058(13) 0.5345(12) 0.0592(6) 0.085(4) Uani 1 1 d . . .
H16 H 0.8381 0.4607 0.0365 0.102 Uiso 1 1 calc R . .
C17 C 0.7282(14) 0.6627(14) 0.0278(5) 0.094(4) Uani 1 1 d . . .
H17 H 0.7080 0.6745 -0.0159 0.113 Uiso 1 1 calc R . .
C18 C 0.6820(11) 0.7702(11) 0.0603(4) 0.066(3) Uani 1 1 d . . .
H18 H 0.6286 0.8550 0.0386 0.079 Uiso 1 1 calc R . .
C19 C 0.7123(10) 0.7576(10) 0.1265(4) 0.049(2) Uani 1 1 d . . .
C20 C 0.6642(11) 0.8843(10) 0.1559(4) 0.053(3) Uani 1 1 d . . .
C21 C 0.5565(10) 1.0085(9) 0.1209(4) 0.059(3) Uani 1 1 d . . .
H21A H 0.4856 1.0538 0.1537 0.071 Uiso 1 1 calc R . .
H21B H 0.4861 0.9738 0.0962 0.071 Uiso 1 1 calc R . .
C22 C 0.6538(10) 1.1197(10) 0.0734(4) 0.089(4) Uani 1 1 d . . .
H22A H 0.7227 1.1557 0.0975 0.133 Uiso 1 1 calc R . .
H22B H 0.5782 1.1962 0.0531 0.133 Uiso 1 1 calc R . .
H22C H 0.7214 1.0767 0.0398 0.133 Uiso 1 1 calc R . .
C23 C 0.6772(10) 1.0139(8) 0.2432(4) 0.049(3) Uani 1 1 d . . .
H23A H 0.5585 1.0349 0.2529 0.059 Uiso 1 1 calc R . .
H23B H 0.7170 1.0951 0.2123 0.059 Uiso 1 1 calc R . .
C24 C 0.7547(10) 0.9918(9) 0.3054(4) 0.042(2) Uani 1 1 d . . .
C25 C 0.9503(9) 0.8322(9) 0.3715(4) 0.048(2) Uani 1 1 d . . .
H25A H 0.8818 0.8313 0.4135 0.058 Uiso 1 1 calc R . .
H25B H 1.0308 0.8979 0.3670 0.058 Uiso 1 1 calc R . .
C26 C 1.0355(11) 0.6855(10) 0.3674(4) 0.045(2) Uani 1 1 d . . .
O1 O 0.2732(6) 0.9078(5) 0.2612(2) 0.0439(15) Uani 1 1 d . . .
O2 O 0.5767(6) 0.3722(5) 0.3918(3) 0.0464(15) Uani 1 1 d . . .
O3 O 0.4371(6) 0.8745(5) 0.3724(2) 0.0355(14) Uani 1 1 d . . .
O4 O 0.5509(6) 0.8551(5) 0.4632(2) 0.0425(15) Uani 1 1 d . . .
O5 O 0.8339(6) 0.6000(5) 0.2186(3) 0.0474(16) Uani 1 1 d . . .
O6 O 0.7210(6) 1.0884(5) 0.3386(3) 0.0528(17) Uani 1 1 d . . .
O7 O 0.9979(6) 0.6197(5) 0.3263(3) 0.0452(15) Uani 1 1 d . . .
O8 O 1.1436(7) 0.6329(6) 0.4055(3) 0.0577(17) Uani 1 1 d . . .
O9 O 0.1898(6) 0.9837(5) 0.5037(3) 0.076 Uani 1 1 d . . .
H9E H 0.1456 0.9352 0.4834 0.092 Uiso 1 1 d R . .
H9F H 0.2392 0.9284 0.5343 0.092 Uiso 1 1 d R . .
O10 O 0.1641(6) 1.3397(6) 0.4290(3) 0.077(2) Uani 1 1 d . . .
H10C H 0.1995 1.4201 0.4208 0.092 Uiso 1 1 d R . .
H10D H 0.0935 1.3406 0.4030 0.092 Uiso 1 1 d R . .
O11 O 0.2426(6) 1.1586(5) 0.3084(3) 0.0615(18) Uani 1 1 d . . .
H11B H 0.3070 1.1331 0.2763 0.074 Uiso 1 1 d R . .
H11C H 0.1665 1.1050 0.3200 0.074 Uiso 1 1 d R . .
O12 O 0.1738(6) 0.7021(5) 0.5255(3) 0.0621(18) Uani 1 1 d . . .
H12F H 0.2398 0.6486 0.5036 0.075 Uiso 1 1 d R . .
H12E H 0.0818 0.7212 0.5097 0.075 Uiso 1 1 d R . .
O13 O 0.9394(6) 0.3006(6) 0.2825(3) 0.082(2) Uani 1 1 d . . .
H13D H 0.8777 0.3716 0.2937 0.098 Uiso 1 1 d R . .
H13A H 0.8801 0.2436 0.2744 0.098 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0481(4) 0.0283(3) 0.0312(3) -0.0099(2) -0.0043(3) -0.0002(2)
Cu1 0.0436(7) 0.0296(6) 0.0321(6) -0.0071(5) -0.0083(5) -0.0008(5)
Cu2 0.0496(7) 0.0416(7) 0.0365(6) -0.0140(6) -0.0002(6) 0.0001(5)
N1 0.039(4) 0.031(4) 0.033(4) -0.007(3) -0.006(4) -0.005(3)
N2 0.037(4) 0.021(4) 0.038(4) -0.013(3) -0.008(3) 0.007(3)
N3 0.037(5) 0.038(5) 0.062(5) -0.011(4) 0.007(4) 0.004(4)
N4 0.046(5) 0.030(4) 0.038(4) -0.005(4) -0.003(4) 0.002(3)
C1 0.027(5) 0.047(6) 0.040(6) 0.002(5) -0.005(4) 0.001(4)
C2 0.051(6) 0.044(6) 0.048(6) -0.004(5) -0.013(5) 0.009(5)
C3 0.050(7) 0.083(8) 0.038(6) 0.005(6) -0.007(5) -0.009(6)
C4 0.081(8) 0.084(8) 0.022(5) 0.002(6) -0.013(5) -0.013(7)
C5 0.059(7) 0.072(7) 0.033(6) -0.012(5) -0.017(5) -0.009(5)
C6 0.039(5) 0.039(5) 0.032(5) -0.005(5) -0.001(4) -0.002(4)
C7 0.043(6) 0.041(6) 0.030(5) -0.001(5) 0.001(4) -0.014(5)
C8 0.052(6) 0.069(7) 0.052(6) -0.020(6) -0.016(5) 0.007(5)
C9 0.055 0.056 0.060 -0.013 -0.023 -0.002
C10 0.052(6) 0.044(6) 0.055(6) -0.023(5) -0.022(5) 0.002(5)
C11 0.024(5) 0.039(6) 0.045(6) -0.020(5) -0.002(4) 0.000(4)
C12 0.037(5) 0.024(5) 0.039(5) -0.003(4) 0.000(4) -0.009(4)
C13 0.031(5) 0.028(5) 0.036(5) -0.011(4) 0.008(4) -0.009(4)
C14 0.036(6) 0.055(7) 0.049(6) -0.020(6) 0.006(5) -0.012(5)
C15 0.066(7) 0.078(8) 0.059(7) -0.043(6) -0.009(6) -0.006(6)
C16 0.088(9) 0.097(10) 0.083(9) -0.058(8) -0.011(7) 0.009(7)
C17 0.104(10) 0.144(13) 0.048(7) -0.041(9) -0.007(7) -0.028(9)
C18 0.078(8) 0.081(8) 0.035(6) -0.015(6) -0.010(6) 0.005(6)
C19 0.046(6) 0.065(7) 0.037(6) -0.017(6) -0.004(5) -0.006(5)
C20 0.047(6) 0.072(7) 0.039(6) -0.005(6) -0.005(5) -0.014(5)
C21 0.048(6) 0.072(7) 0.047(6) -0.003(6) -0.007(5) 0.012(5)
C22 0.064(7) 0.104(9) 0.066(7) 0.031(7) 0.001(6) 0.016(6)
C23 0.047(6) 0.031(5) 0.060(6) -0.007(5) 0.011(5) 0.006(4)
C24 0.045(6) 0.044(6) 0.038(6) -0.013(5) 0.012(5) -0.014(5)
C25 0.045(6) 0.062(6) 0.044(6) -0.027(5) 0.002(5) -0.009(5)
C26 0.036(6) 0.063(7) 0.031(6) -0.001(5) 0.003(5) -0.007(5)
O1 0.055(4) 0.041(4) 0.036(3) -0.010(3) -0.023(3) 0.012(3)
O2 0.061(4) 0.025(3) 0.055(4) -0.011(3) -0.017(3) 0.004(3)
O3 0.040(4) 0.025(3) 0.044(4) -0.006(3) -0.016(3) 0.001(3)
O4 0.068(4) 0.038(3) 0.026(3) -0.017(3) -0.014(3) 0.003(3)
O5 0.059(4) 0.041(4) 0.044(4) -0.012(3) -0.007(3) -0.005(3)
O6 0.065(4) 0.036(4) 0.058(4) -0.019(3) 0.011(3) -0.011(3)
O7 0.048(4) 0.046(4) 0.045(4) -0.018(3) -0.012(3) 0.002(3)
O8 0.056(4) 0.060(4) 0.060(4) -0.024(4) -0.004(4) -0.002(3)
O9 0.054 0.060 0.113 -0.024 -0.010 0.013
O10 0.062(4) 0.069(5) 0.099(5) -0.022(4) -0.017(4) 0.010(3)
O11 0.070(4) 0.063(4) 0.058(4) -0.019(4) -0.014(3) -0.012(3)
O12 0.051(4) 0.070(4) 0.071(4) -0.027(4) -0.017(3) 0.004(3)
O13 0.055(4) 0.052(4) 0.130(6) -0.012(4) 0.005(4) -0.005(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ba1 O4 2.670(5) 2_676 ?
Ba1 O10 2.687(5) . ?
Ba1 O11 2.728(5) . ?
Ba1 O2 2.725(5) 1_565 ?
Ba1 O6 2.770(5) . ?
Ba1 O9 2.825(5) . ?
Ba1 O4 2.839(5) . ?
Ba1 O3 2.835(5) . ?
Ba1 C13 3.225(7) . ?
Ba1 Ba1 4.3070(11) 2_676 ?
Cu1 O1 1.853(5) . ?
Cu1 N2 1.875(6) . ?
Cu1 N1 1.907(6) . ?
Cu1 O3 1.974(5) . ?
Cu2 N4 1.869(6) . ?
Cu2 O5 1.860(5) . ?
Cu2 N3 1.939(7) . ?
Cu2 O7 1.960(5) . ?
N1 C7 1.302(9) . ?
N1 C10 1.441(8) . ?
N2 C11 1.284(8) . ?
N2 C12 1.441(8) . ?
N3 C20 1.306(10) . ?
N3 C23 1.485(9) . ?
N4 C24 1.291(9) . ?
N4 C25 1.455(9) . ?
C1 O1 1.331(9) . ?
C1 C2 1.432(9) . ?
C1 C6 1.404(10) . ?
C2 C3 1.336(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.349(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.434(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.467(10) . ?
C7 C8 1.511(10) . ?
C8 C9 1.511(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.528(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O2 1.285(8) . ?
C12 C13 1.507(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O4 1.228(8) . ?
C13 O3 1.285(8) . ?
C14 O5 1.312(9) . ?
C14 C19 1.415(11) . ?
C14 C15 1.400(11) . ?
C15 C16 1.368(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.348(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.416(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.472(11) . ?
C20 C21 1.505(10) . ?
C21 C22 1.535(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.490(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O6 1.262(8) . ?
C25 C26 1.508(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O8 1.258(9) . ?
C26 O7 1.273(10) . ?
O2 Ba1 2.725(5) 1_545 ?
O4 Ba1 2.670(5) 2_676 ?
O9 H9E 0.8500 . ?
O9 H9F 0.8500 . ?
O10 H10C 0.8500 . ?
O10 H10D 0.8499 . ?
O11 H11B 0.8501 . ?
O11 H11C 0.8500 . ?
O12 H12F 0.8500 . ?
O12 H12E 0.8500 . ?
O13 H13D 0.8500 . ?
O13 H13A 0.8500 . ?

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
O4 Ba1 O10 82.64(17) 2_676 . ?
O4 Ba1 O11 153.99(15) 2_676 . ?
O10 Ba1 O11 75.50(17) . . ?
O4 Ba1 O2 79.83(15) 2_676 1_565 ?
O10 Ba1 O2 78.50(16) . 1_565 ?
O11 Ba1 O2 108.86(16) . 1_565 ?
O4 Ba1 O6 112.02(16) 2_676 . ?
O10 Ba1 O6 142.77(16) . . ?
O11 Ba1 O6 93.96(16) . . ?
O2 Ba1 O6 71.28(15) 1_565 . ?
O4 Ba1 O9 67.88(17) 2_676 . ?
O10 Ba1 O9 77.80(16) . . ?
O11 Ba1 O9 93.51(17) . . ?
O2 Ba1 O9 141.88(16) 1_565 . ?
O6 Ba1 O9 139.15(15) . . ?
O4 Ba1 O4 77.20(16) 2_676 . ?
O10 Ba1 O4 143.87(16) . . ?
O11 Ba1 O4 113.16(15) . . ?
O2 Ba1 O4 125.84(16) 1_565 . ?
O6 Ba1 O4 73.21(15) . . ?
O9 Ba1 O4 66.94(14) . . ?
O4 Ba1 O3 120.45(14) 2_676 . ?
O10 Ba1 O3 132.07(16) . . ?
O11 Ba1 O3 67.95(14) . . ?
O2 Ba1 O3 141.97(14) 1_565 . ?
O6 Ba1 O3 71.20(14) . . ?
O9 Ba1 O3 74.69(15) . . ?
O4 Ba1 O3 45.53(13) . . ?
O4 Ba1 C13 98.7(2) 2_676 . ?
O10 Ba1 C13 144.56(19) . . ?
O11 Ba1 C13 91.27(19) . . ?
O2 Ba1 C13 136.80(17) 1_565 . ?
O6 Ba1 C13 69.48(16) . . ?
O9 Ba1 C13 70.25(16) . . ?
O4 Ba1 C13 22.22(16) . . ?
O3 Ba1 C13 23.37(16) . . ?
O4 Ba1 Ba1 40.00(10) 2_676 2_676 ?
O10 Ba1 Ba1 116.93(13) . 2_676 ?
O11 Ba1 Ba1 144.73(11) . 2_676 ?
O2 Ba1 Ba1 106.05(11) 1_565 2_676 ?
O6 Ba1 Ba1 92.41(12) . 2_676 ?
O9 Ba1 Ba1 60.55(12) . 2_676 ?
O4 Ba1 Ba1 37.20(10) . 2_676 ?
O3 Ba1 Ba1 81.51(10) . 2_676 ?
C13 Ba1 Ba1 58.91(16) . 2_676 ?
O1 Cu1 N2 178.1(3) . . ?
O1 Cu1 N1 96.6(3) . . ?
N2 Cu1 N1 85.3(3) . . ?
O1 Cu1 O3 93.5(2) . . ?
N2 Cu1 O3 84.6(2) . . ?
N1 Cu1 O3 169.1(2) . . ?
N4 Cu2 O5 175.4(3) . . ?
N4 Cu2 N3 84.9(3) . . ?
O5 Cu2 N3 95.2(3) . . ?
N4 Cu2 O7 84.0(3) . . ?
O5 Cu2 O7 96.1(2) . . ?
N3 Cu2 O7 168.3(3) . . ?
C7 N1 C10 120.4(7) . . ?
C7 N1 Cu1 127.1(6) . . ?
C10 N1 Cu1 111.1(5) . . ?
C11 N2 C12 121.7(7) . . ?
C11 N2 Cu1 116.5(6) . . ?
C12 N2 Cu1 115.1(4) . . ?
C20 N3 C23 123.1(8) . . ?
C20 N3 Cu2 127.1(6) . . ?
C23 N3 Cu2 109.8(6) . . ?
C24 N4 C25 123.8(7) . . ?
C24 N4 Cu2 119.1(6) . . ?
C25 N4 Cu2 116.9(5) . . ?
O1 C1 C2 115.3(8) . . ?
O1 C1 C6 125.8(7) . . ?
C2 C1 C6 118.8(8) . . ?
C3 C2 C1 121.5(9) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 120.1(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.3(9) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.3(9) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.0(8) . . ?
C1 C6 C7 124.6(8) . . ?
C5 C6 C7 118.4(8) . . ?
N1 C7 C6 120.1(8) . . ?
N1 C7 C8 122.2(8) . . ?
C6 C7 C8 117.6(8) . . ?
C9 C8 C7 112.4(7) . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 111.3(6) . . ?
N1 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O2 C11 N2 128.7(8) . . ?
O2 C11 C10 118.6(7) . . ?
N2 C11 C10 112.6(7) . . ?
N2 C12 C13 108.5(6) . . ?
N2 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
N2 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O4 C13 O3 121.7(7) . . ?
O4 C13 C12 119.7(7) . . ?
O3 C13 C12 118.5(7) . . ?
O4 C13 Ba1 60.9(4) . . ?
O3 C13 Ba1 61.1(4) . . ?
C12 C13 Ba1 175.7(5) . . ?
O5 C14 C19 125.2(8) . . ?
O5 C14 C15 116.1(9) . . ?
C19 C14 C15 118.7(9) . . ?
C16 C15 C14 121.4(10) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.9(10) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.3(10) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.8(10) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C14 C19 C18 117.8(9) . . ?
C14 C19 C20 125.0(8) . . ?
C18 C19 C20 117.2(9) . . ?
N3 C20 C19 120.0(9) . . ?
N3 C20 C21 120.7(9) . . ?
C19 C20 C21 119.3(8) . . ?
C20 C21 C22 113.7(7) . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 112.1(7) . . ?
N3 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N3 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
O6 C24 N4 129.3(9) . . ?
O6 C24 C23 117.4(8) . . ?
N4 C24 C23 113.3(8) . . ?
N4 C25 C26 105.6(7) . . ?
N4 C25 H25A 110.6 . . ?
C26 C25 H25A 110.6 . . ?
N4 C25 H25B 110.6 . . ?
C26 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
O8 C26 O7 122.3(9) . . ?
O8 C26 C25 117.5(9) . . ?
O7 C26 C25 120.2(8) . . ?
C1 O1 Cu1 124.1(5) . . ?
C11 O2 Ba1 122.8(5) . 1_545 ?
C13 O3 Cu1 112.6(5) . . ?
C13 O3 Ba1 95.6(5) . . ?
Cu1 O3 Ba1 151.4(2) . . ?
C13 O4 Ba1 155.5(5) . 2_676 ?
C13 O4 Ba1 96.8(5) . . ?
Ba1 O4 Ba1 102.80(16) 2_676 . ?
C14 O5 Cu2 123.9(6) . . ?
C24 O6 Ba1 123.1(5) . . ?
C26 O7 Cu2 112.7(5) . . ?
Ba1 O9 H9E 108.2 . . ?
Ba1 O9 H9F 110.1 . . ?
H9E O9 H9F 109.5 . . ?
Ba1 O10 H10C 109.5 . . ?
Ba1 O10 H10D 109.7 . . ?
H10C O10 H10D 109.5 . . ?
Ba1 O11 H11B 109.3 . . ?
Ba1 O11 H11C 109.6 . . ?
H11B O11 H11C 109.5 . . ?
H12F O12 H12E 109.5 . . ?
H13D O13 H13A 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.123