#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506260.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_4506260
loop_
_publ_author_name
'Li, Xinfa'
'Huang, Yuanbiao'
'Cao, Rong'
_publ_section_title
;
 Three-Dimensional Pillared-Layer 3d-4f Heterometallic Coordination
 Polymers With or Without Halides
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3549
_journal_paper_doi               10.1021/cg300362d
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C33 H23 Cl Cu2 La2 N4 O16, H4 O2'
_chemical_formula_sum            'C33 H27 Cl Cu2 La2 N4 O18'
_chemical_formula_weight         1207.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.906(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2594(5)
_cell_length_b                   31.5686(7)
_cell_length_c                   16.8770(5)
_cell_measurement_reflns_used    6358
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1469
_cell_measurement_theta_min      2.2506
_cell_volume                     7736.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19104
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.26
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    3.402
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.4637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49. 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow to green'
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet-shaped
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0366
_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)+(0.0590P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                6354
_reflns_number_total             8179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300362d_si_002.cif
_cod_data_source_block           I-A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4506260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.35350(2) 0.232812(9) 0.357816(17) 0.01351(9) Uani 1 1 d .
La2 La 0.141115(19) 0.261387(9) 0.134896(16) 0.01318(9) Uani 1 1 d .
Cu1 Cu 0.14879(9) -0.00404(3) 0.02623(8) 0.0653(3) Uani 1 1 d .
Cu2 Cu 0.17121(11) 0.48453(3) 0.51553(7) 0.0750(4) Uani 1 1 d .
Cl1 Cl 0.3217(2) 0.49208(8) 0.61952(17) 0.0869(9) Uani 1 1 d .
O1 O 0.1826(2) 0.21858(12) 0.2647(2) 0.0193(8) Uani 1 1 d .
O2 O 0.2344(3) 0.17502(14) 0.3697(2) 0.0309(10) Uani 1 1 d .
O3 O 0.0014(3) 0.25307(12) 0.1842(2) 0.0241(9) Uani 1 1 d .
O4 O 0.3155(3) 0.27387(12) 0.2257(2) 0.0202(8) Uani 1 1 d .
O5 O 0.2658(3) 0.31746(13) 0.1201(2) 0.0265(9) Uani 1 1 d .
O6 O 0.4970(3) 0.23813(12) 0.3149(2) 0.0234(9) Uani 1 1 d .
O7 O 0.3369(3) 0.17651(12) 0.2409(2) 0.0258(9) Uani 1 1 d .
O8 O 0.2524(3) 0.20368(12) 0.1183(2) 0.0252(9) Uani 1 1 d .
O9 O 0.2417(3) 0.29071(13) 0.3683(2) 0.0288(9) Uani 1 1 d .
O10 O 0.1582(3) 0.31839(13) 0.2463(2) 0.0252(9) Uani 1 1 d .
O11 O 0.4478(3) 0.17349(13) 0.4299(2) 0.0286(10) Uani 1 1 d .
O12 O 0.5279(3) 0.18688(12) 0.5615(2) 0.0244(9) Uani 1 1 d .
O13 O 0.0493(3) 0.19936(13) 0.0631(2) 0.0322(10) Uani 1 1 d .
O14 O -0.0422(3) 0.21129(13) -0.0651(3) 0.0342(10) Uani 1 1 d .
O15 O 0.3490(3) 0.23800(14) 0.5129(2) 0.0303(10) Uani 1 1 d .
H15C H 0.4019 0.2348 0.5484 0.046 Uiso 1 1 d R
H15B H 0.3111 0.2206 0.5228 0.046 Uiso 1 1 d R
O16 O 0.1431(3) 0.26349(14) -0.0184(2) 0.0314(10) Uani 1 1 d .
H16C H 0.1822 0.2811 -0.0256 0.047 Uiso 1 1 d R
H16B H 0.0902 0.2684 -0.0527 0.047 Uiso 1 1 d R
N1 N 0.2002(5) 0.04956(17) 0.0695(4) 0.0444(15) Uani 1 1 d .
N2 N 0.1632(5) 0.43244(17) 0.4538(3) 0.0416(15) Uani 1 1 d .
N3 N 0.6075(5) 0.03734(18) 0.5205(4) 0.0518(18) Uani 1 1 d .
N4 N -0.0897(4) 0.05805(17) -0.0260(3) 0.0394(14) Uani 1 1 d .
C1 C 0.1718(4) 0.18670(17) 0.3076(3) 0.0174(11) Uani 1 1 d .
C2 C 0.0000 0.2349(2) 0.2500 0.0179(16) Uani 1 2 d S
C3 C 0.0000 0.1867(2) 0.2500 0.0151(15) Uani 1 2 d S
C4 C 0.0824(4) 0.16388(17) 0.2794(3) 0.0173(11) Uani 1 1 d .
C5 C 0.0813(4) 0.12010(18) 0.2818(3) 0.0224(12) Uani 1 1 d .
H5A H 0.1360 0.1054 0.3051 0.027 Uiso 1 1 calc R
C6 C 0.0000 0.0979(3) 0.2500 0.0272(18) Uani 1 2 d S
H6A H 0.0000 0.0685 0.2500 0.033 Uiso 1 2 calc SR
C7 C 0.3284(4) 0.30554(17) 0.1828(3) 0.0172(11) Uani 1 1 d .
C8 C 0.5000 0.2565(2) 0.2500 0.0163(15) Uani 1 2 d S
C9 C 0.5000 0.3047(2) 0.2500 0.0159(15) Uani 1 2 d S
C10 C 0.4181(4) 0.32757(17) 0.2131(3) 0.0178(11) Uani 1 1 d .
C11 C 0.4203(4) 0.37149(18) 0.2112(4) 0.0244(12) Uani 1 1 d .
H11A H 0.3671 0.3864 0.1832 0.029 Uiso 1 1 calc R
C12 C 0.5000 0.3934(3) 0.2500 0.0301(19) Uani 1 2 d S
H12A H 0.5000 0.4229 0.2500 0.036 Uiso 1 2 calc SR
C13 C 0.2865(4) 0.17374(17) 0.1668(3) 0.0204(11) Uani 1 1 d .
C14 C 0.2613(4) 0.12961(17) 0.1321(4) 0.0246(12) Uani 1 1 d .
C15 C 0.2647(5) 0.0959(2) 0.1854(4) 0.0393(17) Uani 1 1 d .
H15A H 0.2879 0.0995 0.2428 0.047 Uiso 1 1 calc R
C16 C 0.2330(6) 0.0570(2) 0.1517(5) 0.053(2) Uani 1 1 d .
H16A H 0.2343 0.0346 0.1879 0.064 Uiso 1 1 calc R
C17 C 0.1988(6) 0.0822(2) 0.0192(4) 0.0435(19) Uani 1 1 d .
H17A H 0.1773 0.0777 -0.0380 0.052 Uiso 1 1 calc R
C18 C 0.2274(5) 0.1224(2) 0.0477(4) 0.0339(15) Uani 1 1 d .
H18A H 0.2239 0.1445 0.0103 0.041 Uiso 1 1 calc R
C19 C 0.1922(4) 0.31893(18) 0.3239(3) 0.0216(12) Uani 1 1 d .
C20 C 0.1764(4) 0.35816(18) 0.3691(3) 0.0243(13) Uani 1 1 d .
C21 C 0.1276(5) 0.3926(2) 0.3277(4) 0.0428(19) Uani 1 1 d .
H21A H 0.0981 0.3913 0.2707 0.051 Uiso 1 1 calc R
C22 C 0.1231(6) 0.4287(2) 0.3714(4) 0.059(3) Uani 1 1 d .
H22A H 0.0906 0.4518 0.3425 0.071 Uiso 1 1 calc R
C23 C 0.2070(5) 0.39849(19) 0.4936(4) 0.0377(17) Uani 1 1 d .
H23A H 0.2330 0.4000 0.5511 0.045 Uiso 1 1 calc R
C24 C 0.2156(4) 0.36132(18) 0.4542(3) 0.0272(13) Uani 1 1 d .
H24A H 0.2475 0.3385 0.4846 0.033 Uiso 1 1 calc R
C25 C 0.5016(3) 0.16342(18) 0.4993(3) 0.0171(11) Uani 1 1 d .
C26 C 0.5369(4) 0.11853(17) 0.5087(3) 0.0244(12) Uani 1 1 d .
C27 C 0.5998(5) 0.10462(19) 0.5808(3) 0.0336(16) Uani 1 1 d .
H27A H 0.6198 0.1224 0.6268 0.040 Uiso 1 1 calc R
C28 C 0.6331(6) 0.0639(2) 0.5842(4) 0.050(2) Uani 1 1 d .
H28A H 0.6754 0.0546 0.6335 0.060 Uiso 1 1 calc R
C29 C 0.5435(7) 0.0502(2) 0.4522(5) 0.067(3) Uani 1 1 d .
H29A H 0.5221 0.0311 0.4086 0.080 Uiso 1 1 calc R
C30 C 0.5071(6) 0.0907(2) 0.4427(4) 0.050(2) Uani 1 1 d .
H30A H 0.4637 0.0990 0.3932 0.059 Uiso 1 1 calc R
C31 C -0.0054(4) 0.18806(18) -0.0041(3) 0.0201(12) Uani 1 1 d .
C32 C -0.0314(4) 0.14189(17) -0.0133(3) 0.0191(11) Uani 1 1 d .
C33 C -0.0035(5) 0.1150(2) 0.0535(4) 0.0337(15) Uani 1 1 d .
H33A H 0.0364 0.1244 0.1039 0.040 Uiso 1 1 calc R
C34 C -0.0350(5) 0.0739(2) 0.0451(4) 0.0401(17) Uani 1 1 d .
H34A H -0.0172 0.0564 0.0916 0.048 Uiso 1 1 calc R
C35 C -0.1126(5) 0.0836(2) -0.0921(4) 0.0431(18) Uani 1 1 d .
H35A H -0.1478 0.0727 -0.1432 0.052 Uiso 1 1 calc R
C36 C -0.0862(5) 0.1253(2) -0.0879(4) 0.0335(15) Uani 1 1 d .
H36A H -0.1051 0.1423 -0.1351 0.040 Uiso 1 1 calc R
O17 O 0.5000 0.1272(3) 0.2500 0.059(2) Uani 1 2 d SU
O18 O 0.5000 0.0377(5) 0.2500 0.151(5) Uani 1 2 d SU
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'
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
O11 La1 O14 95.75(14) . 8_556
O11 La1 O4 141.60(13) . .
O14 La1 O4 92.00(13) 8_556 .
O11 La1 O6 76.28(13) . .
O14 La1 O6 68.03(14) 8_556 .
O4 La1 O6 71.99(12) . .
O11 La1 O9 145.12(13) . .
O14 La1 O9 77.68(14) 8_556 .
O4 La1 O9 73.26(12) . .
O6 La1 O9 129.38(13) . .
O11 La1 O7 76.09(12) . .
O14 La1 O7 141.65(14) 8_556 .
O4 La1 O7 74.67(12) . .
O6 La1 O7 73.64(13) . .
O9 La1 O7 129.13(13) . .
O11 La1 O2 75.23(14) . .
O14 La1 O2 143.85(14) 8_556 .
O4 La1 O2 117.01(12) . .
O6 La1 O2 138.82(13) . .
O9 La1 O2 89.95(15) . .
O7 La1 O2 71.07(14) . .
O11 La1 O1 119.27(13) . .
O14 La1 O1 142.84(13) 8_556 .
O4 La1 O1 68.86(12) . .
O6 La1 O1 128.97(12) . .
O9 La1 O1 66.56(13) . .
O7 La1 O1 65.48(12) . .
O2 La1 O1 49.18(11) . .
O11 La1 O15 75.26(13) . .
O14 La1 O15 69.00(14) 8_556 .
O4 La1 O15 141.71(13) . .
O6 La1 O15 124.79(13) . .
O9 La1 O15 70.39(12) . .
O7 La1 O15 139.87(13) . .
O2 La1 O15 74.85(13) . .
O1 La1 O15 106.20(12) . .
O12 La2 O1 139.97(13) 8_455 .
O12 La2 O13 94.32(14) 8_455 .
O1 La2 O13 87.36(13) . .
O12 La2 O3 72.39(13) 8_455 .
O1 La2 O3 70.46(12) . .
O13 La2 O3 70.98(14) . .
O12 La2 O10 78.28(13) 8_455 .
O1 La2 O10 78.10(12) . .
O13 La2 O10 145.56(14) . .
O3 La2 O10 74.75(13) . .
O12 La2 O8 144.61(12) 8_455 .
O1 La2 O8 73.27(12) . .
O13 La2 O8 71.40(14) . .
O3 La2 O8 128.02(13) . .
O10 La2 O8 131.22(13) . .
O12 La2 O16 72.44(14) 8_455 .
O1 La2 O16 144.51(13) . .
O13 La2 O16 73.32(13) . .
O3 La2 O16 126.82(13) . .
O10 La2 O16 133.20(13) . .
O8 La2 O16 72.45(13) . .
O12 La2 O4 128.63(12) 8_455 .
O1 La2 O4 68.53(12) . .
O13 La2 O4 135.15(13) . .
O3 La2 O4 128.38(12) . .
O10 La2 O4 67.32(12) . .
O8 La2 O4 65.75(12) . .
O16 La2 O4 104.73(12) . .
O12 La2 O5 85.51(13) 8_455 .
O1 La2 O5 116.62(11) . .
O13 La2 O5 141.81(13) . .
O3 La2 O5 142.92(13) . .
O10 La2 O5 71.79(13) . .
O8 La2 O5 86.88(13) . .
O16 La2 O5 70.27(12) . .
O4 La2 O5 48.66(11) . .
N1 Cu1 N4 156.9(3) . 5
N1 Cu1 Cl1 103.26(19) . 4_545
N4 Cu1 Cl1 99.83(17) 5 4_545
N1 Cu1 Cu2 84.3(2) . 4_545
N4 Cu1 Cu2 110.34(19) 5 4_545
Cl1 Cu1 Cu2 49.97(8) 4_545 4_545
N2 Cu2 N3 143.5(3) . 3_455
N2 Cu2 Cl1 111.2(2) . .
N3 Cu2 Cl1 105.0(2) 3_455 .
N2 Cu2 Cu1 83.6(2) . 4
N3 Cu2 Cu1 113.9(2) 3_455 4
Cl1 Cu2 Cu1 55.95(9) . 4
Cu2 Cl1 Cu1 74.08(8) . 4
C1 O1 La2 152.2(3) . .
C1 O1 La1 94.1(3) . .
La2 O1 La1 111.73(13) . .
C1 O2 La1 95.8(3) . .
C2 O3 La2 125.7(3) . .
C7 O4 La1 151.2(3) . .
C7 O4 La2 95.1(3) . .
La1 O4 La2 110.80(14) . .
C7 O5 La2 95.9(3) . .
C8 O6 La1 123.5(3) . .
C13 O7 La1 133.5(4) . .
C13 O8 La2 128.3(3) . .
C19 O9 La1 139.5(3) . .
C19 O10 La2 134.0(4) . .
C25 O11 La1 141.2(4) . .
C25 O12 La2 145.7(4) . 8_556
C31 O13 La2 142.4(4) . .
C31 O14 La1 155.7(4) . 8_455
La1 O15 H15C 112.5 . .
La1 O15 H15B 112.3 . .
H15C O15 H15B 110.0 . .
La2 O16 H16C 112.5 . .
La2 O16 H16B 112.6 . .
H16C O16 H16B 110.1 . .
C17 N1 C16 116.9(6) . .
C17 N1 Cu1 121.2(5) . .
C16 N1 Cu1 121.8(5) . .
C23 N2 C22 116.9(5) . .
C23 N2 Cu2 118.3(4) . .
C22 N2 Cu2 124.5(5) . .
C29 N3 C28 117.8(6) . .
C29 N3 Cu2 118.1(5) . 3_545
C28 N3 Cu2 123.4(5) . 3_545
C34 N4 C35 117.2(5) . .
C34 N4 Cu1 119.9(4) . 5
C35 N4 Cu1 122.0(5) . 5
O2 C1 O1 120.9(5) . .
O2 C1 C4 121.4(5) . .
O1 C1 C4 117.7(4) . .
O3 C2 O3 125.7(7) . 2
O3 C2 C3 117.2(4) . .
O3 C2 C3 117.2(4) 2 .
C4 C3 C4 118.1(7) . 2
C4 C3 C2 120.9(3) . .
C4 C3 C2 120.9(3) 2 .
C5 C4 C3 120.4(5) . .
C5 C4 C1 119.6(5) . .
C3 C4 C1 120.0(5) . .
C6 C5 C4 120.8(5) . .
C6 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
C5 C6 C5 119.2(7) . 2
C5 C6 H6A 120.4 . .
C5 C6 H6A 120.4 2 .
O5 C7 O4 120.3(5) . .
O5 C7 C10 122.5(5) . .
O4 C7 C10 117.2(4) . .
O6 C8 O6 125.0(7) 2_655 .
O6 C8 C9 117.5(3) 2_655 .
O6 C8 C9 117.5(3) . .
C10 C9 C10 118.5(7) 2_655 .
C10 C9 C8 120.8(3) 2_655 .
C10 C9 C8 120.8(3) . .
C11 C10 C9 119.8(5) . .
C11 C10 C7 119.2(5) . .
C9 C10 C7 120.8(5) . .
C12 C11 C10 121.0(6) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
C11 C12 C11 119.7(8) . 2_655
C11 C12 H12A 120.1 . .
C11 C12 H12A 120.1 2_655 .
O8 C13 O7 127.1(5) . .
O8 C13 C14 115.9(5) . .
O7 C13 C14 117.0(5) . .
C18 C14 C15 118.3(6) . .
C18 C14 C13 121.4(5) . .
C15 C14 C13 120.1(5) . .
C16 C15 C14 118.7(6) . .
C16 C15 H15A 120.7 . .
C14 C15 H15A 120.7 . .
N1 C16 C15 123.5(6) . .
N1 C16 H16A 118.2 . .
C15 C16 H16A 118.2 . .
N1 C17 C18 123.3(6) . .
N1 C17 H17A 118.4 . .
C18 C17 H17A 118.4 . .
C14 C18 C17 119.3(6) . .
C14 C18 H18A 120.3 . .
C17 C18 H18A 120.3 . .
O10 C19 O9 126.5(5) . .
O10 C19 C20 117.4(5) . .
O9 C19 C20 116.1(4) . .
C24 C20 C21 117.7(5) . .
C24 C20 C19 119.9(5) . .
C21 C20 C19 122.3(5) . .
C22 C21 C20 119.4(6) . .
C22 C21 H21A 120.3 . .
C20 C21 H21A 120.3 . .
N2 C22 C21 123.2(6) . .
N2 C22 H22A 118.4 . .
C21 C22 H22A 118.4 . .
N2 C23 C24 123.4(5) . .
N2 C23 H23A 118.3 . .
C24 C23 H23A 118.3 . .
C23 C24 C20 119.4(5) . .
C23 C24 H24A 120.3 . .
C20 C24 H24A 120.3 . .
O12 C25 O11 126.1(5) . .
O12 C25 C26 117.2(4) . .
O11 C25 C26 116.7(5) . .
C27 C26 C30 118.7(6) . .
C27 C26 C25 121.7(5) . .
C30 C26 C25 119.6(5) . .
C26 C27 C28 119.0(6) . .
C26 C27 H27A 120.5 . .
C28 C27 H27A 120.5 . .
N3 C28 C27 123.0(6) . .
N3 C28 H28A 118.5 . .
C27 C28 H28A 118.5 . .
N3 C29 C30 123.1(7) . .
N3 C29 H29A 118.4 . .
C30 C29 H29A 118.4 . .
C26 C30 C29 118.2(6) . .
C26 C30 H30A 120.9 . .
C29 C30 H30A 120.9 . .
O13 C31 O14 126.3(6) . .
O13 C31 C32 117.1(5) . .
O14 C31 C32 116.5(5) . .
C33 C32 C36 117.5(5) . .
C33 C32 C31 120.7(5) . .
C36 C32 C31 121.8(5) . .
C32 C33 C34 119.3(6) . .
C32 C33 H33A 120.3 . .
C34 C33 H33A 120.3 . .
N4 C34 C33 123.4(6) . .
N4 C34 H34A 118.3 . .
C33 C34 H34A 118.3 . .
N4 C35 C36 122.6(6) . .
N4 C35 H35A 118.7 . .
C36 C35 H35A 118.7 . .
C35 C36 C32 119.8(6) . .
C35 C36 H36A 120.1 . .
C32 C36 H36A 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O11 2.445(4) .
La1 O14 2.463(4) 8_556
La1 O4 2.488(4) .
La1 O6 2.514(4) .
La1 O9 2.544(4) .
La1 O7 2.609(4) .
La1 O2 2.625(4) .
La1 O1 2.637(4) .
La1 O15 2.645(4) .
La2 O12 2.422(4) 8_455
La2 O1 2.484(3) .
La2 O13 2.494(4) .
La2 O3 2.529(4) .
La2 O10 2.557(4) .
La2 O8 2.564(4) .
La2 O16 2.597(4) .
La2 O4 2.661(4) .
La2 O5 2.666(4) .
Cu1 N1 1.913(5) .
Cu1 N4 1.928(5) 5
Cu1 Cl1 2.636(3) 4_545
Cu1 Cu2 3.060(2) 4_545
Cu2 N2 1.931(5) .
Cu2 N3 1.945(6) 3_455
Cu2 Cl1 2.436(3) .
Cu2 Cu1 3.060(2) 4
Cl1 Cu1 2.636(3) 4
O1 C1 1.280(6) .
O2 C1 1.237(6) .
O3 C2 1.256(5) .
O4 C7 1.284(6) .
O5 C7 1.246(6) .
O6 C8 1.253(5) .
O7 C13 1.255(6) .
O8 C13 1.253(7) .
O9 C19 1.256(7) .
O10 C19 1.252(6) .
O11 C25 1.247(6) .
O12 C25 1.247(6) .
O12 La2 2.422(4) 8_556
O13 C31 1.237(6) .
O14 C31 1.247(6) .
O14 La1 2.463(4) 8_455
O15 H15C 0.8501 .
O15 H15B 0.8500 .
O16 H16C 0.8499 .
O16 H16B 0.8501 .
N1 C17 1.330(8) .
N1 C16 1.343(9) .
N2 C23 1.330(8) .
N2 C22 1.340(9) .
N3 C29 1.324(9) .
N3 C28 1.325(8) .
N3 Cu2 1.945(6) 3_545
N4 C34 1.331(8) .
N4 C35 1.333(8) .
N4 Cu1 1.928(5) 5
C1 C4 1.485(7) .
C2 O3 1.256(5) 2
C2 C3 1.522(10) .
C3 C4 1.401(6) .
C3 C4 1.401(6) 2
C4 C5 1.383(7) .
C5 C6 1.381(7) .
C5 H5A 0.9300 .
C6 C5 1.381(7) 2
C6 H6A 0.9300 .
C7 C10 1.480(7) .
C8 O6 1.253(5) 2_655
C8 C9 1.523(10) .
C9 C10 1.411(6) 2_655
C9 C10 1.411(6) .
C10 C11 1.388(8) .
C11 C12 1.378(7) .
C11 H11A 0.9300 .
C12 C11 1.378(7) 2_655
C12 H12A 0.9300 .
C13 C14 1.514(7) .
C14 C18 1.376(8) .
C14 C15 1.383(8) .
C15 C16 1.379(9) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.381(8) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.513(7) .
C20 C24 1.378(7) .
C20 C21 1.379(8) .
C21 C22 1.372(9) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.376(8) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.507(8) .
C26 C27 1.370(8) .
C26 C30 1.381(8) .
C27 C28 1.377(8) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.385(10) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.506(8) .
C32 C33 1.370(8) .
C32 C36 1.383(8) .
C33 C34 1.374(9) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.372(9) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
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
O15 H15C O3 0.85 2.36 3.116(6) 148.6 8_556
O15 H15B O9 0.85 2.25 2.908(6) 134.3 7_556
O16 H16C O8 0.85 2.15 2.848(6) 138.7 7
O16 H16B O6 0.85 2.26 3.005(6) 146.5 8_455
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_4
N2 Cu2 Cl1 Cu1 66.0(2) . 4
N3 Cu2 Cl1 Cu1 -109.0(2) 3_455 4
O12 La2 O1 C1 79.7(8) 8_455 .
O13 La2 O1 C1 -13.9(7) . .
O3 La2 O1 C1 56.8(7) . .
O10 La2 O1 C1 134.7(7) . .
O8 La2 O1 C1 -85.3(7) . .
O16 La2 O1 C1 -69.9(8) . .
O4 La2 O1 C1 -155.2(8) . .
O5 La2 O1 C1 -162.9(7) . .
O12 La2 O1 La1 -123.00(18) 8_455 .
O13 La2 O1 La1 143.41(17) . .
O3 La2 O1 La1 -145.85(18) . .
O10 La2 O1 La1 -68.00(15) . .
O8 La2 O1 La1 72.05(15) . .
O16 La2 O1 La1 87.4(2) . .
O4 La2 O1 La1 2.09(12) . .
O5 La2 O1 La1 -5.6(2) . .
O11 La1 O1 C1 29.1(3) . .
O14 La1 O1 C1 -129.2(3) 8_556 .
O4 La1 O1 C1 167.4(3) . .
O6 La1 O1 C1 125.1(3) . .
O9 La1 O1 C1 -112.3(3) . .
O7 La1 O1 C1 85.2(3) . .
O2 La1 O1 C1 -0.4(3) . .
O15 La1 O1 C1 -52.8(3) . .
O11 La1 O1 La2 -140.52(15) . .
O14 La1 O1 La2 61.1(3) 8_556 .
O4 La1 O1 La2 -2.23(13) . .
O6 La1 O1 La2 -44.6(2) . .
O9 La1 O1 La2 78.04(16) . .
O7 La1 O1 La2 -84.46(16) . .
O2 La1 O1 La2 -170.0(2) . .
O15 La1 O1 La2 137.59(15) . .
O11 La1 O2 C1 -153.2(4) . .
O14 La1 O2 C1 127.5(3) 8_556 .
O4 La1 O2 C1 -12.3(4) . .
O6 La1 O2 C1 -105.5(4) . .
O9 La1 O2 C1 58.8(3) . .
O7 La1 O2 C1 -73.1(3) . .
O1 La1 O2 C1 0.4(3) . .
O15 La1 O2 C1 128.4(4) . .
O12 La2 O3 C2 -161.3(5) 8_455 .
O1 La2 O3 C2 3.5(5) . .
O13 La2 O3 C2 97.6(5) . .
O10 La2 O3 C2 -79.0(5) . .
O8 La2 O3 C2 51.9(5) . .
O16 La2 O3 C2 148.0(5) . .
O4 La2 O3 C2 -35.5(5) . .
O5 La2 O3 C2 -105.1(5) . .
O11 La1 O4 C7 -94.0(7) . .
O14 La1 O4 C7 7.8(7) 8_556 .
O6 La1 O4 C7 -58.3(7) . .
O9 La1 O4 C7 84.3(7) . .
O7 La1 O4 C7 -135.7(7) . .
O2 La1 O4 C7 165.5(7) . .
O1 La1 O4 C7 155.1(7) . .
O15 La1 O4 C7 65.5(8) . .
O11 La1 O4 La2 112.9(2) . .
O14 La1 O4 La2 -145.22(16) 8_556 .
O6 La1 O4 La2 148.67(17) . .
O9 La1 O4 La2 -68.72(15) . .
O7 La1 O4 La2 71.25(15) . .
O2 La1 O4 La2 12.4(2) . .
O1 La1 O4 La2 2.07(12) . .
O15 La1 O4 La2 -87.5(2) . .
O12 La2 O4 C7 -31.9(3) 8_455 .
O1 La2 O4 C7 -169.6(3) . .
O13 La2 O4 C7 128.2(3) . .
O3 La2 O4 C7 -129.9(3) . .
O10 La2 O4 C7 -83.9(3) . .
O8 La2 O4 C7 109.8(3) . .
O16 La2 O4 C7 47.2(3) . .
O5 La2 O4 C7 1.3(3) . .
O12 La2 O4 La1 135.45(15) 8_455 .
O1 La2 O4 La1 -2.20(12) . .
O13 La2 O4 La1 -64.5(2) . .
O3 La2 O4 La1 37.5(2) . .
O10 La2 O4 La1 83.45(15) . .
O8 La2 O4 La1 -82.87(15) . .
O16 La2 O4 La1 -145.46(14) . .
O5 La2 O4 La1 168.7(2) . .
O12 La2 O5 C7 153.2(3) 8_455 .
O1 La2 O5 C7 8.2(4) . .
O13 La2 O5 C7 -115.5(3) . .
O3 La2 O5 C7 100.6(4) . .
O10 La2 O5 C7 74.1(3) . .
O8 La2 O5 C7 -61.4(3) . .
O16 La2 O5 C7 -133.8(4) . .
O4 La2 O5 C7 -1.4(3) . .
O11 La1 O6 C8 157.0(5) . .
O14 La1 O6 C8 -100.9(5) 8_556 .
O4 La1 O6 C8 -1.1(4) . .
O9 La1 O6 C8 -49.9(5) . .
O7 La1 O6 C8 77.7(5) . .
O2 La1 O6 C8 109.6(4) . .
O1 La1 O6 C8 40.3(5) . .
O15 La1 O6 C8 -142.2(4) . .
O11 La1 O7 C13 170.9(5) . .
O14 La1 O7 C13 -107.5(5) 8_556 .
O4 La1 O7 C13 -34.3(5) . .
O6 La1 O7 C13 -109.6(5) . .
O9 La1 O7 C13 18.3(6) . .
O2 La1 O7 C13 92.0(5) . .
O1 La1 O7 C13 39.1(5) . .
O15 La1 O7 C13 125.4(5) . .
O12 La2 O8 C13 -158.9(4) 8_455 .
O1 La2 O8 C13 4.4(4) . .
O13 La2 O8 C13 -88.5(5) . .
O3 La2 O8 C13 -42.9(5) . .
O10 La2 O8 C13 61.0(5) . .
O16 La2 O8 C13 -166.3(5) . .
O4 La2 O8 C13 77.9(4) . .
O5 La2 O8 C13 123.4(5) . .
O11 La1 O9 C19 -174.8(5) . .
O14 La1 O9 C19 102.9(6) 8_556 .
O4 La1 O9 C19 7.0(6) . .
O6 La1 O9 C19 55.3(6) . .
O7 La1 O9 C19 -46.1(7) . .
O2 La1 O9 C19 -111.4(6) . .
O1 La1 O9 C19 -66.8(6) . .
O15 La1 O9 C19 174.7(6) . .
O12 La2 O10 C19 161.4(5) 8_455 .
O1 La2 O10 C19 14.0(5) . .
O13 La2 O10 C19 81.0(6) . .
O3 La2 O10 C19 86.7(5) . .
O8 La2 O10 C19 -40.9(6) . .
O16 La2 O10 C19 -146.7(5) . .
O4 La2 O10 C19 -57.5(5) . .
O5 La2 O10 C19 -109.5(5) . .
O14 La1 O11 C25 33.0(6) 8_556 .
O4 La1 O11 C25 133.6(6) . .
O6 La1 O11 C25 98.7(6) . .
O9 La1 O11 C25 -43.6(7) . .
O7 La1 O11 C25 174.9(6) . .
O2 La1 O11 C25 -111.3(6) . .
O1 La1 O11 C25 -134.0(6) . .
O15 La1 O11 C25 -33.5(6) . .
O12 La2 O13 C31 33.4(7) 8_455 .
O1 La2 O13 C31 173.3(7) . .
O3 La2 O13 C31 103.1(7) . .
O10 La2 O13 C31 108.9(6) . .
O8 La2 O13 C31 -113.5(7) . .
O16 La2 O13 C31 -36.9(6) . .
O4 La2 O13 C31 -131.2(6) . .
O5 La2 O13 C31 -54.9(7) . .
N4 Cu1 N1 C17 -150.1(7) 5 .
Cl1 Cu1 N1 C17 32.4(7) 4_545 .
Cu2 Cu1 N1 C17 78.9(6) 4_545 .
N4 Cu1 N1 C16 24.7(11) 5 .
Cl1 Cu1 N1 C16 -152.8(6) 4_545 .
Cu2 Cu1 N1 C16 -106.2(7) 4_545 .
N3 Cu2 N2 C23 -153.1(6) 3_455 .
Cl1 Cu2 N2 C23 35.0(6) . .
Cu1 Cu2 N2 C23 84.7(6) 4 .
N3 Cu2 N2 C22 32.8(10) 3_455 .
Cl1 Cu2 N2 C22 -139.0(7) . .
Cu1 Cu2 N2 C22 -89.4(7) 4 .
La1 O2 C1 O1 -0.8(5) . .
La1 O2 C1 C4 177.9(4) . .
La2 O1 C1 O2 159.7(5) . .
La1 O1 C1 O2 0.8(5) . .
La2 O1 C1 C4 -19.0(10) . .
La1 O1 C1 C4 -178.0(4) . .
La2 O3 C2 O3 103.0(4) . 2
La2 O3 C2 C3 -77.0(4) . .
O3 C2 C3 C4 94.2(3) . .
O3 C2 C3 C4 -85.8(3) 2 .
O3 C2 C3 C4 -85.8(3) . 2
O3 C2 C3 C4 94.2(3) 2 2
C4 C3 C4 C5 -2.3(4) 2 .
C2 C3 C4 C5 177.7(4) . .
C4 C3 C4 C1 177.3(5) 2 .
C2 C3 C4 C1 -2.7(5) . .
O2 C1 C4 C5 -40.2(8) . .
O1 C1 C4 C5 138.6(5) . .
O2 C1 C4 C3 140.3(5) . .
O1 C1 C4 C3 -40.9(7) . .
C3 C4 C5 C6 4.6(7) . .
C1 C4 C5 C6 -175.0(4) . .
C4 C5 C6 C5 -2.3(4) . 2
La2 O5 C7 O4 2.4(5) . .
La2 O5 C7 C10 -175.3(4) . .
La1 O4 C7 O5 -157.3(5) . .
La2 O4 C7 O5 -2.4(5) . .
La1 O4 C7 C10 20.6(10) . .
La2 O4 C7 C10 175.4(4) . .
La1 O6 C8 O6 -104.8(3) . 2_655
La1 O6 C8 C9 75.2(3) . .
O6 C8 C9 C10 -99.1(3) 2_655 2_655
O6 C8 C9 C10 80.9(3) . 2_655
O6 C8 C9 C10 80.9(3) 2_655 .
O6 C8 C9 C10 -99.1(3) . .
C10 C9 C10 C11 2.3(4) 2_655 .
C8 C9 C10 C11 -177.7(4) . .
C10 C9 C10 C7 -172.3(5) 2_655 .
C8 C9 C10 C7 7.7(5) . .
O5 C7 C10 C11 39.8(8) . .
O4 C7 C10 C11 -138.0(5) . .
O5 C7 C10 C9 -145.6(5) . .
O4 C7 C10 C9 36.7(7) . .
C9 C10 C11 C12 -4.6(7) . .
C7 C10 C11 C12 170.1(4) . .
C10 C11 C12 C11 2.3(4) . 2_655
La2 O8 C13 O7 -60.5(8) . .
La2 O8 C13 C14 117.6(5) . .
La1 O7 C13 O8 28.0(9) . .
La1 O7 C13 C14 -150.1(4) . .
O8 C13 C14 C18 18.7(9) . .
O7 C13 C14 C18 -162.9(6) . .
O8 C13 C14 C15 -155.9(6) . .
O7 C13 C14 C15 22.4(9) . .
C18 C14 C15 C16 -0.9(11) . .
C13 C14 C15 C16 173.9(7) . .
C17 N1 C16 C15 -0.3(13) . .
Cu1 N1 C16 C15 -175.4(7) . .
C14 C15 C16 N1 1.3(13) . .
C16 N1 C17 C18 -1.1(12) . .
Cu1 N1 C17 C18 174.0(6) . .
C15 C14 C18 C17 -0.4(10) . .
C13 C14 C18 C17 -175.1(6) . .
N1 C17 C18 C14 1.4(12) . .
La2 O10 C19 O9 11.6(10) . .
La2 O10 C19 C20 -171.4(4) . .
La1 O9 C19 O10 27.2(10) . .
La1 O9 C19 C20 -149.8(4) . .
O10 C19 C20 C24 -177.1(6) . .
O9 C19 C20 C24 0.1(9) . .
O10 C19 C20 C21 -0.8(9) . .
O9 C19 C20 C21 176.5(6) . .
C24 C20 C21 C22 2.6(11) . .
C19 C20 C21 C22 -173.8(7) . .
C23 N2 C22 C21 -1.9(13) . .
Cu2 N2 C22 C21 172.3(7) . .
C20 C21 C22 N2 -0.8(14) . .
C22 N2 C23 C24 2.7(12) . .
Cu2 N2 C23 C24 -171.8(6) . .
N2 C23 C24 C20 -0.9(11) . .
C21 C20 C24 C23 -1.8(10) . .
C19 C20 C24 C23 174.7(6) . .
La2 O12 C25 O11 -87.7(8) 8_556 .
La2 O12 C25 C26 93.1(7) 8_556 .
La1 O11 C25 O12 -2.9(10) . .
La1 O11 C25 C26 176.3(4) . .
O12 C25 C26 C27 -4.0(9) . .
O11 C25 C26 C27 176.7(6) . .
O12 C25 C26 C30 177.5(6) . .
O11 C25 C26 C30 -1.8(9) . .
C30 C26 C27 C28 1.8(11) . .
C25 C26 C27 C28 -176.7(7) . .
C29 N3 C28 C27 -3.6(14) . .
Cu2 N3 C28 C27 166.8(6) 3_545 .
C26 C27 C28 N3 0.5(13) . .
C28 N3 C29 C30 4.4(15) . .
Cu2 N3 C29 C30 -166.5(8) 3_545 .
C27 C26 C30 C29 -1.0(12) . .
C25 C26 C30 C29 177.5(8) . .
N3 C29 C30 C26 -2.2(15) . .
La2 O13 C31 O14 -7.6(11) . .
La2 O13 C31 C32 173.4(4) . .
La1 O14 C31 O13 -69.2(12) 8_455 .
La1 O14 C31 C32 109.8(9) 8_455 .
O13 C31 C32 C33 7.2(8) . .
O14 C31 C32 C33 -172.0(6) . .
O13 C31 C32 C36 -174.8(6) . .
O14 C31 C32 C36 6.1(8) . .
C36 C32 C33 C34 -3.9(10) . .
C31 C32 C33 C34 174.3(6) . .
C35 N4 C34 C33 1.5(11) . .
Cu1 N4 C34 C33 -168.1(6) 5 .
C32 C33 C34 N4 2.3(12) . .
C34 N4 C35 C36 -3.6(11) . .
Cu1 N4 C35 C36 165.8(6) 5 .
N4 C35 C36 C32 2.0(12) . .
C33 C32 C36 C35 1.9(10) . .
C31 C32 C36 C35 -176.3(6) . .
