#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:45:56 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185092 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/22/1542279.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_1542279
loop_
_publ_author_name
'Cancino, P.'
'Vega, A.'
'Santiago-Portillo, Andrea'
'Navalon, Sergio'
'Alvaro, Mercedes'
'Aguirre, P.'
'Spodine, E.'
'García, Hermenegildo'
_publ_section_title
;
 A novel copper(ii)--lanthanum(iii) metal organic framework as a selective
 catalyst for the aerobic oxidation of benzylic hydrocarbons and
 cycloalkenes
;
_journal_issue                   11
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              3727
_journal_paper_doi               10.1039/C5CY01448D
_journal_volume                  6
_journal_year                    2016
_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
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-08 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                108.560(1)
_cell_angle_beta                 106.079(2)
_cell_angle_gamma                97.893(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4008(5)
_cell_length_b                   11.5017(6)
_cell_length_c                   13.7959(7)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.397
_cell_measurement_theta_min      2.976
_cell_volume                     1316.50(12)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1999)'
_computing_publication_material  'SHELXTL-NT (Bruker, 1999)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10281
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    3.775
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             919
_exptl_crystal_preparation       'Catalyzez Oxidation'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5156
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0552P)²+0.8940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                4820
_reflns_number_total             5156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cy01448d2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (25
times).

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542279.cif.
;
_cod_database_code               1542279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
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 .
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'
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
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_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_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
