# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 1417605'
_audit_update_record             
;
2015-08-08 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H28 Cu La4 N6 O36 S2, 2(H2 O) '
_chemical_formula_sum            'C42 H28 Cu La4 N6 O38 S2'
_chemical_formula_weight         1912.05

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'
S S 0.1246 0.1234 '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           Triclinic
_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                   9.4008(5)
_cell_length_b                   11.5017(6)
_cell_length_c                   13.7959(7)
_cell_angle_alpha                108.560(1)
_cell_angle_beta                 106.079(2)
_cell_angle_gamma                97.893(2)
_cell_volume                     1316.50(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.976
_cell_measurement_theta_max      30.397

_exptl_crystal_description       polyhedra
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             919
_exptl_absorpt_coefficient_mu    3.775
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_process_details   'SADABS, Bruker'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10281
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5156
_reflns_number_gt                4820
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1999)'
_computing_publication_material  'SHELXTL-NT (Bruker, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0552P)²+0.8940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5156
_refine_ls_number_parameters     445
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_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
La1 La 0.384184(19) 0.756740(16) 0.816150(14) 0.01028(8) Uani 1 1 d . . .
La2 La -0.06040(2) 0.556616(17) 0.703769(14) 0.01112(8) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.0000 0.5000 0.01047(13) Uani 1 2 d S . .
S1 S 0.03200(9) 0.69516(7) 0.55086(6) 0.01134(17) Uani 1 1 d . . .
N1 N 0.1608(3) 0.1250(3) 0.6487(2) 0.0121(6) Uani 1 1 d . . .
N2 N -0.1738(3) 0.0175(3) 0.5594(2) 0.0145(6) Uani 1 1 d . . .
N3 N 1.0094(4) 1.0818(3) 0.8254(3) 0.0293(8) Uani 1 1 d . . .
O1 O 0.1932(3) 0.5093(2) 0.7530(2) 0.0182(5) Uani 1 1 d . . .
O2 O 0.4265(3) 0.5537(2) 0.8672(2) 0.0229(6) Uani 1 1 d . . .
O3 O 0.5218(3) 0.1711(2) 0.98516(19) 0.0223(6) Uani 1 1 d . . .
O4 O 0.3796(3) -0.0192(2) 0.8688(2) 0.0221(5) Uani 1 1 d . . .
O5 O -0.1392(3) 0.3759(3) 0.7570(2) 0.0259(6) Uani 1 1 d . . .
O6 O -0.3279(4) 0.3109(3) 0.8100(3) 0.0499(10) Uani 1 1 d D . .
H6 H -0.307(8) 0.3882(19) 0.852(5) 0.09(2) Uiso 1 1 d D . .
O7 O -0.4898(4) -0.2795(3) 0.5500(2) 0.0373(8) Uani 1 1 d . . .
O8 O -0.5315(3) -0.1503(3) 0.6925(2) 0.0277(6) Uani 1 1 d . . .
O9 O 0.8072(3) 0.7170(3) 0.7684(2) 0.0327(7) Uani 1 1 d . . .
O10 O 0.6590(3) 0.7747(3) 0.8662(2) 0.0260(6) Uani 1 1 d . . .
O11 O 0.8481(3) 1.2437(2) 1.12960(18) 0.0178(5) Uani 1 1 d . . .
O12 O 0.9912(3) 1.3716(3) 1.0859(2) 0.0282(6) Uani 1 1 d . . .
O13 O 0.1323(3) 0.6954(2) 0.65596(18) 0.0163(5) Uani 1 1 d . . .
O14 O 0.0841(3) 0.6293(2) 0.4619(2) 0.0205(6) Uani 1 1 d . . .
O15 O -0.1215(3) 0.6249(2) 0.5354(2) 0.0204(5) Uani 1 1 d . . .
O16 O 0.0334(3) 0.8242(2) 0.55765(19) 0.0195(5) Uani 1 1 d . . .
O1W O 0.3974(3) 0.5736(3) 0.6437(2) 0.0231(6) Uani 1 1 d D . .
H1W H 0.423(5) 0.620(4) 0.611(3) 0.038(14) Uiso 1 1 d D . .
H2W H 0.320(4) 0.516(4) 0.596(4) 0.062(19) Uiso 1 1 d D . .
O2W O -0.3444(3) 0.4713(3) 0.6268(3) 0.0399(8) Uani 1 1 d D . .
H3W H -0.404(5) 0.516(5) 0.645(5) 0.063(19) Uiso 1 1 d D . .
H4W H -0.398(5) 0.402(2) 0.575(3) 0.039(13) Uiso 1 1 d D . .
O3W O 0.7316(4) 0.5354(3) 0.9354(3) 0.0377(7) Uani 1 1 d . . .
H5W H 0.806(4) 0.583(5) 0.933(5) 0.061(19) Uiso 1 1 d D . .
C1 C 0.2396(4) 0.0797(3) 0.7193(3) 0.0123(6) Uani 1 1 d . . .
H1 H 0.2238 -0.0075 0.6994 0.015 Uiso 1 1 calc R . .
C2 C 0.3445(4) 0.1581(3) 0.8214(3) 0.0125(6) Uani 1 1 d . . .
C3 C 0.3703(4) 0.2876(3) 0.8518(3) 0.0143(7) Uani 1 1 d . . .
H3 H 0.4415 0.3414 0.9187 0.017 Uiso 1 1 calc R . .
C4 C 0.2871(4) 0.3362(3) 0.7798(3) 0.0130(6) Uani 1 1 d . . .
C5 C 0.1852(4) 0.2520(3) 0.6809(3) 0.0141(7) Uani 1 1 d . . .
H5 H 0.1297 0.2847 0.6334 0.017 Uiso 1 1 calc R . .
C6 C 0.4220(4) 0.0980(3) 0.8979(3) 0.0119(6) Uani 1 1 d . . .
C7 C 0.3045(4) 0.4756(3) 0.8036(2) 0.0128(6) Uani 1 1 d . . .
C8 C -0.1764(4) 0.1354(3) 0.6160(3) 0.0178(7) Uani 1 1 d . . .
H8 H -0.1126 0.2031 0.6137 0.021 Uiso 1 1 calc R . .
C9 C -0.2699(4) 0.1602(3) 0.6775(3) 0.0188(7) Uani 1 1 d . . .
C10 C -0.3712(4) 0.0604(3) 0.6774(3) 0.0207(8) Uani 1 1 d . . .
H10 H -0.4353 0.0749 0.7183 0.025 Uiso 1 1 calc R . .
C11 C -0.3744(4) -0.0617(3) 0.6148(3) 0.0170(7) Uani 1 1 d . . .
C12 C -0.2734(4) -0.0795(3) 0.5583(3) 0.0167(7) Uani 1 1 d . . .
H12 H -0.2741 -0.1617 0.5180 0.020 Uiso 1 1 calc R . .
C13 C -0.2424(5) 0.2934(4) 0.7513(3) 0.0243(8) Uani 1 1 d . . .
C14 C -0.4751(4) -0.1729(3) 0.6183(3) 0.0190(7) Uani 1 1 d . . .
C15 C 0.9374(4) 0.9638(4) 0.8063(3) 0.0235(8) Uani 1 1 d . . .
H15 H 0.9530 0.8973 0.7539 0.028 Uiso 1 1 calc R . .
C16 C 0.8408(4) 0.9348(3) 0.8600(3) 0.0173(7) Uani 1 1 d . . .
C17 C 0.8233(4) 1.0327(3) 0.9422(3) 0.0166(7) Uani 1 1 d . . .
H17 H 0.7594 1.0169 0.9797 0.020 Uiso 1 1 calc R . .
C18 C 0.9041(4) 1.1554(3) 0.9668(3) 0.0181(7) Uani 1 1 d . . .
C19 C 0.9916(5) 1.1753(4) 0.9054(3) 0.0252(8) Uani 1 1 d . . .
H19 H 1.0410 1.2580 0.9203 0.030 Uiso 1 1 calc R . .
C20 C 0.7629(4) 0.7988(3) 0.8294(3) 0.0200(7) Uani 1 1 d . . .
C21 C 0.9107(4) 1.2640(3) 1.0640(3) 0.0174(7) Uani 1 1 d . . .


_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
La1 La2 4.0825(3) . ?
La2 Cu1 6.2958(3) . ?
La1 O10 2.443(3) . Y
La1 O3 2.448(2) 2_667 Y
La1 O4 2.455(2) 1_565 Y
La1 O11 2.497(2) 2_677 Y
La1 O8 2.522(3) 1_665 Y
La1 O13 2.577(2) . Y
La1 O1W 2.676(3) . Y
La1 O2 2.693(2) . Y
La1 O1 2.870(2) . Y
La2 O9 2.438(3) 1_455 Y
La2 O1 2.477(2) . Y
La2 O5 2.501(3) . Y
La2 O2W 2.503(3) . Y
La2 O14 2.515(2) 2_566 Y
La2 O13 2.608(2) . Y
La2 O12 2.609(3) 2_677 Y
La2 O15 2.624(2) . Y
La2 O11 2.717(2) 2_677 Y
La2 C21 2.999(3) 2_677 Y
Cu1 N2 2.027(3) 2_556 Y
Cu1 N2 2.027(3) . Y
Cu1 N1 2.090(3) 2_556 Y
Cu1 N1 2.090(3) . Y
Cu1 O16 2.425(2) 2_566 Y
Cu1 O16 2.425(2) 1_545 Y
S1 O16 1.455(2) . ?
S1 O14 1.470(2) . ?
S1 O15 1.477(2) . ?
S1 O13 1.493(2) . ?
N1 C1 1.341(4) . ?
N1 C5 1.349(4) . ?
N2 C8 1.339(5) . ?
N2 C12 1.348(4) . ?
N3 C15 1.338(5) . ?
N3 C19 1.341(5) . ?
O1 C7 1.270(4) . ?
O2 C7 1.245(4) . ?
O3 C6 1.245(4) . ?
O3 La1 2.448(2) 2_667 ?
O4 C6 1.248(4) . ?
O4 La1 2.455(2) 1_545 ?
O5 C13 1.228(4) . ?
O6 C13 1.281(5) . ?
O6 H6 0.8500 . ?
O7 C14 1.247(5) . ?
O8 C14 1.252(4) . ?
O8 La1 2.522(3) 1_445 ?
O9 C20 1.251(4) . ?
O9 La2 2.438(3) 1_655 ?
O10 C20 1.256(5) . ?
O11 C21 1.269(4) . ?
O11 La1 2.497(2) 2_677 ?
O11 La2 2.717(2) 2_677 ?
O12 C21 1.255(4) . ?
O12 La2 2.609(3) 2_677 ?
O14 La2 2.515(2) 2_566 ?
O16 Cu1 2.425(2) 1_565 ?
O1W H1W 0.85 . ?
O1W H2W 0.85 . ?
O2W H3W 0.85 . ?
O2W H4W 0.85 . ?
O3W H5W 0.85 . ?
C1 C2 1.395(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(5) . ?
C2 C6 1.516(4) . ?
C3 C4 1.398(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 C7 1.506(5) . ?
C5 H5 0.9300 . ?
C8 C9 1.379(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(5) . ?
C9 C13 1.484(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(5) . ?
C11 C14 1.505(5) . ?
C12 H12 0.9300 . ?
C15 C16 1.391(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(5) . ?
C16 C20 1.502(5) . ?
C17 C18 1.394(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(5) . ?
C18 C21 1.493(5) . ?
C19 H19 0.9300 . ?
C21 La2 2.999(3) 2_677 ?

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
O10 La1 O3 75.13(9) . 2_667 ?
O10 La1 O4 100.72(9) . 1_565 ?
O3 La1 O4 78.48(8) 2_667 1_565 ?
O10 La1 O11 149.01(9) . 2_677 ?
O3 La1 O11 74.36(9) 2_667 2_677 ?
O4 La1 O11 78.39(9) 1_565 2_677 ?
O10 La1 O8 74.58(10) . 1_665 ?
O3 La1 O8 130.07(9) 2_667 1_665 ?
O4 La1 O8 69.39(9) 1_565 1_665 ?
O11 La1 O8 131.19(9) 2_677 1_665 ?
O10 La1 O13 144.69(9) . . ?
O3 La1 O13 140.16(9) 2_667 . ?
O4 La1 O13 90.55(8) 1_565 . ?
O11 La1 O13 65.90(8) 2_677 . ?
O8 La1 O13 78.48(9) 1_665 . ?
O10 La1 O1W 78.66(9) . . ?
O3 La1 O1W 139.29(9) 2_667 . ?
O4 La1 O1W 137.39(8) 1_565 . ?
O11 La1 O1W 123.01(8) 2_677 . ?
O8 La1 O1W 69.51(9) 1_665 . ?
O13 La1 O1W 70.72(8) . . ?
O10 La1 O2 74.72(9) . . ?
O3 La1 O2 72.73(8) 2_667 . ?
O4 La1 O2 151.08(8) 1_565 . ?
O11 La1 O2 91.10(8) 2_677 . ?
O8 La1 O2 133.33(9) 1_665 . ?
O13 La1 O2 109.80(8) . . ?
O1W La1 O2 70.62(8) . . ?
O10 La1 O1 116.43(8) . . ?
O3 La1 O1 102.32(8) 2_667 . ?
O4 La1 O1 141.94(8) 1_565 . ?
O11 La1 O1 65.67(7) 2_677 . ?
O8 La1 O1 126.59(8) 1_665 . ?
O13 La1 O1 64.20(7) . . ?
O1W La1 O1 63.04(8) . . ?
O2 La1 O1 46.36(7) . . ?
O9 La2 O1 140.51(9) 1_455 . ?
O9 La2 O5 107.48(10) 1_455 . ?
O1 La2 O5 83.32(9) . . ?
O9 La2 O2W 68.19(10) 1_455 . ?
O1 La2 O2W 146.97(10) . . ?
O5 La2 O2W 69.15(11) . . ?
O9 La2 O14 141.51(9) 1_455 2_566 ?
O1 La2 O14 77.19(8) . 2_566 ?
O5 La2 O14 78.87(8) . 2_566 ?
O2W La2 O14 79.80(9) . 2_566 ?
O9 La2 O13 97.44(9) 1_455 . ?
O1 La2 O13 69.62(8) . . ?
O5 La2 O13 152.32(8) . . ?
O2W La2 O13 133.52(10) . . ?
O14 La2 O13 89.21(8) 2_566 . ?
O9 La2 O12 69.97(10) 1_455 2_677 ?
O1 La2 O12 79.87(9) . 2_677 ?
O5 La2 O12 68.50(9) . 2_677 ?
O2W La2 O12 105.22(10) . 2_677 ?
O14 La2 O12 141.87(9) 2_566 2_677 ?
O13 La2 O12 110.69(8) . 2_677 ?
O9 La2 O15 82.32(10) 1_455 . ?
O1 La2 O15 113.63(8) . . ?
O5 La2 O15 140.65(8) . . ?
O2W La2 O15 80.43(10) . . ?
O14 La2 O15 71.48(8) 2_566 . ?
O13 La2 O15 53.40(7) . . ?
O12 La2 O15 146.43(9) 2_677 . ?
O9 La2 O11 72.53(9) 1_455 2_677 ?
O1 La2 O11 68.42(8) . 2_677 ?
O5 La2 O11 113.51(8) . 2_677 ?
O2W La2 O11 138.99(9) . 2_677 ?
O14 La2 O11 141.06(8) 2_566 2_677 ?
O13 La2 O11 62.41(7) . 2_677 ?
O12 La2 O11 48.58(8) 2_677 2_677 ?
O15 La2 O11 105.81(8) . 2_677 ?
O9 La2 C21 64.08(10) 1_455 2_677 ?
O1 La2 C21 77.82(9) . 2_677 ?
O5 La2 C21 92.75(9) . 2_677 ?
O2W La2 C21 120.03(10) . 2_677 ?
O14 La2 C21 154.39(9) 2_566 2_677 ?
O13 La2 C21 87.33(8) . 2_677 ?
O12 La2 C21 24.62(9) 2_677 2_677 ?
O15 La2 C21 124.66(9) . 2_677 ?
O11 La2 C21 25.03(8) 2_677 2_677 ?
N2 Cu1 N2 180.0 2_556 . ?
N2 Cu1 N1 91.88(11) 2_556 2_556 ?
N2 Cu1 N1 88.12(11) . 2_556 ?
N2 Cu1 N1 88.12(11) 2_556 . ?
N2 Cu1 N1 91.88(11) . . ?
N1 Cu1 N1 180.0 2_556 . ?
N2 Cu1 O16 89.59(10) 2_556 2_566 ?
N2 Cu1 O16 90.41(10) . 2_566 ?
N1 Cu1 O16 89.99(9) 2_556 2_566 ?
N1 Cu1 O16 90.01(9) . 2_566 ?
N2 Cu1 O16 90.41(10) 2_556 1_545 ?
N2 Cu1 O16 89.59(10) . 1_545 ?
N1 Cu1 O16 90.01(9) 2_556 1_545 ?
N1 Cu1 O16 89.99(9) . 1_545 ?
O16 Cu1 O16 180.000(1) 2_566 1_545 ?
O16 S1 O14 110.16(15) . . ?
O16 S1 O15 111.26(15) . . ?
O14 S1 O15 110.42(15) . . ?
O16 S1 O13 110.32(14) . . ?
O14 S1 O13 109.89(15) . . ?
O15 S1 O13 104.66(14) . . ?
C1 N1 C5 117.1(3) . . ?
C1 N1 Cu1 119.9(2) . . ?
C5 N1 Cu1 123.0(2) . . ?
C8 N2 C12 117.9(3) . . ?
C8 N2 Cu1 116.5(2) . . ?
C12 N2 Cu1 125.0(2) . . ?
C15 N3 C19 116.8(3) . . ?
C7 O1 La2 158.8(2) . . ?
C7 O1 La1 90.85(19) . . ?
La2 O1 La1 99.31(8) . . ?
C7 O2 La1 99.9(2) . . ?
C6 O3 La1 147.2(2) . 2_667 ?
C6 O4 La1 161.2(2) . 1_545 ?
C13 O5 La2 148.3(3) . . ?
C13 O6 H6 111(5) . . ?
C14 O8 La1 143.1(3) . 1_445 ?
C20 O9 La2 162.1(3) . 1_655 ?
C20 O10 La1 137.3(2) . . ?
C21 O11 La1 145.7(2) . 2_677 ?
C21 O11 La2 90.0(2) . 2_677 ?
La1 O11 La2 103.00(8) 2_677 2_677 ?
C21 O12 La2 95.4(2) . 2_677 ?
S1 O13 La1 155.11(14) . . ?
S1 O13 La2 101.00(11) . . ?
La1 O13 La2 103.88(8) . . ?
S1 O14 La2 152.65(16) . 2_566 ?
S1 O15 La2 100.79(12) . . ?
S1 O16 Cu1 159.71(15) . 1_565 ?
La1 O1W H1W 98(3) . . ?
La1 O1W H2W 124(4) . . ?
H1W O1W H2W 105(5) . . ?
La2 O2W H3W 121(4) . . ?
La2 O2W H4W 130(3) . . ?
H3W O2W H4W 108(5) . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C6 121.7(3) . . ?
C1 C2 C6 118.8(3) . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C7 118.1(3) . . ?
C3 C4 C7 123.7(3) . . ?
N1 C5 C4 124.1(3) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
O3 C6 O4 125.8(3) . . ?
O3 C6 C2 116.6(3) . . ?
O4 C6 C2 117.6(3) . . ?
O2 C7 O1 121.6(3) . . ?
O2 C7 C4 120.7(3) . . ?
O1 C7 C4 117.6(3) . . ?
N2 C8 C9 122.6(3) . . ?
N2 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 C13 117.0(3) . . ?
C10 C9 C13 123.1(3) . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 C14 120.8(3) . . ?
C10 C11 C14 119.9(3) . . ?
N2 C12 C11 122.6(3) . . ?
N2 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
O5 C13 O6 124.8(4) . . ?
O5 C13 C9 120.4(3) . . ?
O6 C13 C9 114.7(3) . . ?
O7 C14 O8 125.9(3) . . ?
O7 C14 C11 117.3(3) . . ?
O8 C14 C11 116.7(3) . . ?
N3 C15 C16 123.8(3) . . ?
N3 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 C20 122.4(3) . . ?
C15 C16 C20 119.0(3) . . ?
C16 C17 C18 118.1(3) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 C21 118.9(3) . . ?
C17 C18 C21 121.9(3) . . ?
N3 C19 C18 123.6(4) . . ?
N3 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
O10 C20 O9 124.6(3) . . ?
O10 C20 C16 118.5(3) . . ?
O9 C20 C16 116.9(3) . . ?
O12 C21 O11 120.7(3) . . ?
O12 C21 C18 119.5(3) . . ?
O11 C21 C18 119.4(3) . . ?
O12 C21 La2 60.00(18) . 2_677 ?
O11 C21 La2 64.93(17) . 2_677 ?
C18 C21 La2 152.4(2) . 2_677 ?

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
O1W H1W O7 0.85 1.861 2.704(4) 171 1_665
O1W H1W O8 0.85 2.44 2.966(4) 121 1_665
O2W H4W O7 0.85 1.767 2.602(4) 167 2_456
O2W H3W O9 0.85 2.56 2.770(4) 96 1_455

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.172
_exptl_crystal_preparation       'Catalyzez Oxidation'
