# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1730
  
data_y768 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C6 H20 Cl2 Cu La N O17' 
_chemical_formula_weight          651.58 
  
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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' 
 'La'  'La'  -0.2871   2.4523 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    Pca2(1) 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 'x+1/2, -y, z' 
 '-x+1/2, y, z+1/2' 
  
_cell_length_a                    15.975(2) 
_cell_length_b                    9.2980(10) 
_cell_length_c                    12.726(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1890.3(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     291(2) 
_cell_measurement_reflns_used     26 
_cell_measurement_theta_min       3.01 
_cell_measurement_theta_max       16.40 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             blue 
_exptl_crystal_size_max           0.48 
_exptl_crystal_size_mid           0.38 
_exptl_crystal_size_min           0.22 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.290 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1276 
_exptl_absorpt_coefficient_mu     3.722 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.3149 
_exptl_absorpt_correction_T_max   0.5158 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       291(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         3.57 
_diffrn_reflns_number             2630 
_diffrn_reflns_av_R_equivalents   0.0210 
_diffrn_reflns_av_sigmaI/netI     0.0230 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.19 
_diffrn_reflns_theta_max          27.00 
_reflns_number_total              2165 
_reflns_number_gt                 1948 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens 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^)+(0.0490P)^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      SHELXL 
_refine_ls_extinction_coef        0.0019(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.02(2) 
_refine_ls_number_reflns          2165 
_refine_ls_number_parameters      275 
_refine_ls_number_restraints      16 
_refine_ls_R_factor_all           0.0310 
_refine_ls_R_factor_gt            0.0273 
_refine_ls_wR_factor_ref          0.0711 
_refine_ls_wR_factor_gt           0.0698 
_refine_ls_goodness_of_fit_ref    1.040 
_refine_ls_restrained_S_all       1.036 
_refine_ls_shift/su_max           0.001 
_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 
La La 0.25360(2) 0.67427(3) 0.49479(6) 0.01762(12) Uani 1 1 d D . . 
Cu Cu 0.42902(5) 1.16703(8) 0.75880(7) 0.0207(2) Uani 1 1 d . . . 
Cl1 Cl 0.44586(12) 1.1540(2) 0.93155(14) 0.0308(4) Uani 1 1 d . . . 
Cl2 Cl 0.1033(2) 1.1711(3) 0.72294(19) 0.0546(7) Uani 1 1 d . . . 
O1 O 0.3494(3) 1.0059(5) 0.7485(4) 0.0288(9) Uani 1 1 d . . . 
O2 O 0.3123(4) 0.8357(6) 0.6380(5) 0.0379(14) Uani 1 1 d . . . 
O3 O 0.3606(3) 1.3750(6) 0.7538(5) 0.0428(13) Uani 1 1 d . . . 
O4 O 0.2882(3) 1.5045(5) 0.6410(4) 0.0283(11) Uani 1 1 d . . . 
O5 O 0.5398(3) 1.2567(6) 0.7313(4) 0.0346(12) Uani 1 1 d . . . 
O6 O 0.6271(4) 1.3080(7) 0.6051(5) 0.0443(16) Uani 1 1 d . . . 
O7 O 0.3279(4) 0.8277(7) 0.3579(5) 0.0462(16) Uani 1 1 d D . . 
O8 O 0.1972(4) 0.9329(7) 0.4762(7) 0.0571(19) Uani 1 1 d D . . 
O9 O 0.4149(4) 0.6289(8) 0.5142(7) 0.058(2) Uani 1 1 d D . . 
O10 O 0.1515(4) 0.6887(7) 0.3395(5) 0.0515(17) Uani 1 1 d . . . 
O11 O 0.1713(4) 0.4391(7) 0.4718(5) 0.0550(18) Uani 1 1 d . . . 
O12 O 0.3137(4) 0.5190(8) 0.3422(6) 0.0563(18) Uani 1 1 d . . . 
O13 O 0.1250(9) 1.1834(13) 0.8301(7) 0.130(5) Uani 1 1 d . . . 
O14 O 0.1403(10) 1.0525(11) 0.6748(9) 0.141(5) Uani 1 1 d . . . 
O15 O 0.0184(7) 1.1638(17) 0.7124(12) 0.170(7) Uani 1 1 d . . . 
O16 O 0.1336(8) 1.2935(11) 0.6720(7) 0.110(4) Uani 1 1 d . . . 
O17W O 0.4927(8) 0.4637(14) 0.3398(11) 0.141(5) Uani 1 1 d . . . 
N N 0.4124(3) 1.1819(6) 0.6026(4) 0.0210(11) Uani 1 1 d . . . 
C1 C 0.3899(5) 1.0346(7) 0.5703(6) 0.0297(15) Uani 1 1 d . . . 
H1A H 0.4402 0.9826 0.5509 0.036 Uiso 1 1 calc R . . 
H1B H 0.3538 1.0388 0.5090 0.036 Uiso 1 1 calc R . . 
C2 C 0.3463(4) 0.9564(7) 0.6561(6) 0.0272(15) Uani 1 1 d . . . 
C3 C 0.3419(5) 1.2838(9) 0.5813(6) 0.0338(17) Uani 1 1 d . . . 
H3A H 0.2904 1.2293 0.5752 0.041 Uiso 1 1 calc R . . 
H3B H 0.3518 1.3309 0.5144 0.041 Uiso 1 1 calc R . . 
C4 C 0.3306(4) 1.3981(7) 0.6654(5) 0.0209(13) Uani 1 1 d . . . 
C5 C 0.4920(5) 1.2359(10) 0.5548(6) 0.0387(19) Uani 1 1 d . . . 
H5A H 0.4803 1.3227 0.5152 0.046 Uiso 1 1 calc R . . 
H5B H 0.5132 1.1643 0.5061 0.046 Uiso 1 1 calc R . . 
C6 C 0.5581(4) 1.2678(7) 0.6352(6) 0.0262(14) Uani 1 1 d . . . 
H7A H 0.354(6) 0.780(3) 0.315(6) 0.104 Uiso 1 1 d D . . 
H7B H 0.301(3) 0.892(7) 0.335(6) 0.100 Uiso 1 1 d D . . 
H8A H 0.181(5) 0.963(3) 0.533(2) 0.03(3) Uiso 1 1 d D . . 
H8B H 0.161(5) 0.936(3) 0.431(5) 0.104 Uiso 1 1 d D . . 
H9A H 0.4287(11) 0.667(7) 0.570(3) 0.06(4) Uiso 1 1 d D . . 
H9B H 0.4369(8) 0.670(6) 0.464(3) 0.03(3) Uiso 1 1 d D . . 
  
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 
La 0.01736(17) 0.01922(16) 0.01630(16) 0.0006(3) 0.00111(16) 0.00112(16) 
Cu 0.0195(4) 0.0241(4) 0.0184(5) 0.0030(4) -0.0013(4) -0.0029(3) 
Cl1 0.0315(9) 0.0394(10) 0.0215(8) 0.0056(7) -0.0050(7) -0.0074(8) 
Cl2 0.0769(17) 0.0530(14) 0.0338(13) 0.0009(10) 0.0019(12) -0.0240(12) 
O1 0.032(2) 0.030(2) 0.024(2) 0.001(3) -0.004(3) -0.0107(19) 
O2 0.050(3) 0.025(3) 0.039(3) -0.003(3) -0.008(3) -0.008(3) 
O3 0.060(3) 0.044(3) 0.024(2) -0.006(3) -0.009(3) 0.031(3) 
O4 0.033(2) 0.024(2) 0.028(3) 0.004(2) 0.002(2) 0.011(2) 
O5 0.023(2) 0.048(3) 0.033(3) 0.001(2) 0.001(2) -0.012(2) 
O6 0.025(3) 0.059(4) 0.049(4) 0.002(3) 0.015(3) -0.011(3) 
O7 0.055(4) 0.047(4) 0.036(4) 0.011(3) 0.017(3) -0.002(3) 
O8 0.051(4) 0.047(3) 0.073(6) 0.013(4) -0.006(4) 0.016(3) 
O9 0.029(3) 0.057(4) 0.087(8) 0.012(4) 0.012(3) -0.009(3) 
O10 0.053(4) 0.061(4) 0.040(4) 0.016(3) -0.020(3) -0.008(3) 
O11 0.077(4) 0.045(3) 0.043(4) 0.002(3) -0.017(3) -0.028(3) 
O12 0.051(4) 0.067(5) 0.050(4) -0.021(4) 0.009(3) 0.004(3) 
O13 0.184(12) 0.171(13) 0.035(5) 0.002(5) -0.005(6) -0.043(10) 
O14 0.247(15) 0.089(8) 0.088(7) -0.022(6) -0.038(9) 0.065(9) 
O15 0.076(7) 0.30(2) 0.130(11) -0.065(11) 0.027(7) -0.093(9) 
O16 0.170(11) 0.103(7) 0.059(6) 0.014(5) -0.006(6) -0.078(8) 
O17W 0.159(11) 0.128(9) 0.135(12) 0.056(9) -0.019(9) -0.035(9) 
N 0.016(2) 0.023(3) 0.024(3) 0.003(2) 0.002(2) 0.002(2) 
C1 0.042(4) 0.024(3) 0.024(3) -0.003(3) 0.002(3) -0.001(3) 
C2 0.029(3) 0.023(3) 0.029(4) -0.001(3) -0.005(3) 0.005(3) 
C3 0.037(4) 0.034(4) 0.031(4) -0.003(3) -0.006(3) 0.010(3) 
C4 0.020(3) 0.021(3) 0.021(3) 0.004(3) 0.001(3) 0.003(3) 
C5 0.030(4) 0.057(5) 0.029(4) 0.000(4) 0.009(4) -0.009(4) 
C6 0.021(3) 0.024(3) 0.033(4) 0.002(3) 0.003(3) -0.002(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 
La O6 2.466(5) 3_475 ? 
La O4 2.501(5) 1_545 ? 
La O2 2.541(6) . ? 
La O7 2.545(6) . ? 
La O10 2.566(6) . ? 
La O11 2.568(6) . ? 
La O8 2.579(6) . ? 
La O12 2.604(7) . ? 
La O9 2.622(6) . ? 
Cu O1 1.969(4) . ? 
Cu O5 1.988(5) . ? 
Cu N 2.010(6) . ? 
Cu Cl1 2.218(2) . ? 
Cu O3 2.222(5) . ? 
Cl2 O15 1.364(11) . ? 
Cl2 O14 1.394(11) . ? 
Cl2 O16 1.397(9) . ? 
Cl2 O13 1.411(10) . ? 
O1 C2 1.264(9) . ? 
O2 C2 1.267(8) . ? 
O3 C4 1.242(9) . ? 
O4 C4 1.238(8) . ? 
O4 La 2.501(5) 1_565 ? 
O5 C6 1.261(9) . ? 
O6 C6 1.226(8) . ? 
O6 La 2.466(5) 3_575 ? 
N C1 1.475(9) . ? 
N C5 1.496(8) . ? 
N C3 1.497(9) . ? 
C1 C2 1.485(10) . ? 
C3 C4 1.519(10) . ? 
C5 C6 1.500(10) . ? 
  
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 
O6 La O4 78.47(19) 3_475 1_545 ? 
O6 La O2 81.6(2) 3_475 . ? 
O4 La O2 75.97(19) 1_545 . ? 
O6 La O7 137.2(2) 3_475 . ? 
O4 La O7 139.4(2) 1_545 . ? 
O2 La O7 89.29(19) . . ? 
O6 La O10 85.1(2) 3_475 . ? 
O4 La O10 138.28(19) 1_545 . ? 
O2 La O10 139.1(2) . . ? 
O7 La O10 74.9(2) . . ? 
O6 La O11 72.7(2) 3_475 . ? 
O4 La O11 70.17(19) 1_545 . ? 
O2 La O11 140.7(2) . . ? 
O7 La O11 129.6(2) . . ? 
O10 La O11 68.4(2) . . ? 
O6 La O8 72.8(2) 3_475 . ? 
O4 La O8 137.2(2) 1_545 . ? 
O2 La O8 69.1(2) . . ? 
O7 La O8 65.0(2) . . ? 
O10 La O8 70.0(2) . . ? 
O11 La O8 127.2(2) . . ? 
O6 La O12 139.8(2) 3_475 . ? 
O4 La O12 97.08(19) 1_545 . ? 
O2 La O12 136.6(2) . . ? 
O7 La O12 68.2(2) . . ? 
O10 La O12 71.9(2) . . ? 
O11 La O12 68.4(2) . . ? 
O8 La O12 125.3(3) . . ? 
O6 La O9 139.7(2) 3_475 . ? 
O4 La O9 67.1(2) 1_545 . ? 
O2 La O9 70.4(2) . . ? 
O7 La O9 72.3(2) . . ? 
O10 La O9 134.9(3) . . ? 
O11 La O9 112.1(2) . . ? 
O8 La O9 120.1(2) . . ? 
O12 La O9 67.6(2) . . ? 
O1 Cu O5 151.9(2) . . ? 
O1 Cu N 84.3(2) . . ? 
O5 Cu N 85.1(2) . . ? 
O1 Cu Cl1 95.90(17) . . ? 
O5 Cu Cl1 95.13(16) . . ? 
N Cu Cl1 178.97(18) . . ? 
O1 Cu O3 110.0(2) . . ? 
O5 Cu O3 93.9(2) . . ? 
N Cu O3 81.2(2) . . ? 
Cl1 Cu O3 97.80(17) . . ? 
O15 Cl2 O14 109.8(9) . . ? 
O15 Cl2 O16 109.9(9) . . ? 
O14 Cl2 O16 107.1(8) . . ? 
O15 Cl2 O13 110.1(9) . . ? 
O14 Cl2 O13 112.6(8) . . ? 
O16 Cl2 O13 107.3(7) . . ? 
C2 O1 Cu 111.4(5) . . ? 
C2 O2 La 144.2(6) . . ? 
C4 O3 Cu 111.5(4) . . ? 
C4 O4 La 144.3(5) . 1_565 ? 
C6 O5 Cu 114.3(5) . . ? 
C6 O6 La 159.3(6) . 3_575 ? 
C1 N C5 113.9(6) . . ? 
C1 N C3 110.7(6) . . ? 
C5 N C3 110.7(6) . . ? 
C1 N Cu 104.1(4) . . ? 
C5 N Cu 108.2(4) . . ? 
C3 N Cu 108.8(4) . . ? 
N C1 C2 111.3(6) . . ? 
O1 C2 O2 120.5(7) . . ? 
O1 C2 C1 119.2(6) . . ? 
O2 C2 C1 120.1(7) . . ? 
N C3 C4 113.9(6) . . ? 
O4 C4 O3 125.2(6) . . ? 
O4 C4 C3 116.6(6) . . ? 
O3 C4 C3 118.1(6) . . ? 
N C5 C6 112.8(6) . . ? 
O6 C6 O5 122.4(7) . . ? 
O6 C6 C5 118.7(7) . . ? 
O5 C6 C5 118.8(6) . . ? 
  
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_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
O5 Cu O1 C2 -47.3(7) . . . . ? 
N Cu O1 C2 21.1(5) . . . . ? 
Cl1 Cu O1 C2 -159.9(4) . . . . ? 
O3 Cu O1 C2 99.6(5) . . . . ? 
O6 La O2 C2 -122.0(9) 3_475 . . . ? 
O4 La O2 C2 157.9(9) 1_545 . . . ? 
O7 La O2 C2 16.1(9) . . . . ? 
O10 La O2 C2 -49.6(10) . . . . ? 
O11 La O2 C2 -171.1(8) . . . . ? 
O8 La O2 C2 -47.3(9) . . . . ? 
O12 La O2 C2 72.5(10) . . . . ? 
O9 La O2 C2 87.6(9) . . . . ? 
O1 Cu O3 C4 -69.7(6) . . . . ? 
O5 Cu O3 C4 95.4(5) . . . . ? 
N Cu O3 C4 11.0(5) . . . . ? 
Cl1 Cu O3 C4 -168.9(5) . . . . ? 
O1 Cu O5 C6 59.8(7) . . . . ? 
N Cu O5 C6 -8.4(5) . . . . ? 
Cl1 Cu O5 C6 172.6(5) . . . . ? 
O3 Cu O5 C6 -89.2(5) . . . . ? 
O1 Cu N C1 -27.2(4) . . . . ? 
O5 Cu N C1 126.8(5) . . . . ? 
Cl1 Cu N C1 -130(10) . . . . ? 
O3 Cu N C1 -138.5(5) . . . . ? 
O1 Cu N C5 -148.7(5) . . . . ? 
O5 Cu N C5 5.2(5) . . . . ? 
Cl1 Cu N C5 108(10) . . . . ? 
O3 Cu N C5 100.0(5) . . . . ? 
O1 Cu N C3 90.9(5) . . . . ? 
O5 Cu N C3 -115.1(5) . . . . ? 
Cl1 Cu N C3 -12(10) . . . . ? 
O3 Cu N C3 -20.4(5) . . . . ? 
C5 N C1 C2 147.0(6) . . . . ? 
C3 N C1 C2 -87.4(7) . . . . ? 
Cu N C1 C2 29.3(7) . . . . ? 
Cu O1 C2 O2 165.5(6) . . . . ? 
Cu O1 C2 C1 -8.7(8) . . . . ? 
La O2 C2 O1 164.4(6) . . . . ? 
La O2 C2 C1 -21.4(13) . . . . ? 
N C1 C2 O1 -15.3(9) . . . . ? 
N C1 C2 O2 170.5(6) . . . . ? 
C1 N C3 C4 142.0(7) . . . . ? 
C5 N C3 C4 -90.6(8) . . . . ? 
Cu N C3 C4 28.2(8) . . . . ? 
La O4 C4 O3 147.0(6) 1_565 . . . ? 
La O4 C4 C3 -36.6(11) 1_565 . . . ? 
Cu O3 C4 O4 178.7(6) . . . . ? 
Cu O3 C4 C3 2.4(8) . . . . ? 
N C3 C4 O4 162.8(6) . . . . ? 
N C3 C4 O3 -20.5(10) . . . . ? 
C1 N C5 C6 -117.5(7) . . . . ? 
C3 N C5 C6 117.0(7) . . . . ? 
Cu N C5 C6 -2.2(8) . . . . ? 
La O6 C6 O5 145.3(13) 3_575 . . . ? 
La O6 C6 C5 -37(2) 3_575 . . . ? 
Cu O5 C6 O6 -173.0(6) . . . . ? 
Cu O5 C6 C5 9.4(9) . . . . ? 
N C5 C6 O6 177.5(7) . . . . ? 
N C5 C6 O5 -4.8(11) . . . . ? 
  
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 
O7 H7A O5  0.81(2) 2.04(4) 2.772(8) 150(9) 2_674 
O8 H8A O14  0.81(2) 2.09(2) 2.907(14) 176(3) . 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              27.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.637 
_refine_diff_density_min   -1.170 
_refine_diff_density_rms    0.115