#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506262.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_4506262
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 Cu2 I La2 N4 O16, H4 O2'
_chemical_formula_sum            'C33 H27 Cu2 I La2 N4 O18'
_chemical_formula_weight         1299.39
_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                 107.647(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2485(5)
_cell_length_b                   31.4732(10)
_cell_length_c                   16.8546(5)
_cell_measurement_reflns_used    6063
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1099
_cell_measurement_theta_min      2.3896
_cell_volume                     7708.2(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18235
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.39
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    4.146
_exptl_absorpt_correction_T_max  0.5454
_exptl_absorpt_correction_T_min  0.1829
_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    2.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             4976
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.279
_refine_ls_extinction_coef       0.00059(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8132
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0334
_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)+(0.0570P)²+28.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                6542
_reflns_number_total             8132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300362d_si_002.cif
_cod_data_source_block           I-C
_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_cell_volume        7708.2(4)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4506262
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 0.358453(16) 0.237740(8) 0.365029(15) 0.01172(9) Uani 1 1 d .
La2 La 0.146796(16) 0.265867(8) 0.142098(15) 0.01182(9) Uani 1 1 d .
I1 I 0.16951(3) 0.004993(12) -0.14739(3) 0.04263(14) Uani 1 1 d .
Cu1 Cu 0.32439(7) 0.01429(2) -0.02380(5) 0.0472(2) Uani 1 1 d .
Cu2 Cu 0.14942(7) 0.00305(2) 0.01773(6) 0.0469(2) Uani 1 1 d .
O1 O 0.1842(2) 0.22453(10) 0.2737(2) 0.0182(7) Uani 1 1 d .
O2 O 0.2337(2) 0.18079(11) 0.3793(2) 0.0247(8) Uani 1 1 d .
O3 O 0.0031(2) 0.26061(10) 0.1852(2) 0.0204(7) Uani 1 1 d .
O4 O 0.3177(2) 0.27998(10) 0.2345(2) 0.0179(7) Uani 1 1 d .
O5 O 0.2667(2) 0.32328(12) 0.1290(2) 0.0285(9) Uani 1 1 d .
O6 O 0.4982(2) 0.24512(10) 0.3159(2) 0.0202(7) Uani 1 1 d .
O7 O 0.3428(2) 0.17982(11) 0.2537(2) 0.0231(8) Uani 1 1 d .
O8 O 0.2588(2) 0.20775(11) 0.1316(2) 0.0254(8) Uani 1 1 d .
O9 O 0.2470(2) 0.29538(10) 0.3803(2) 0.0222(7) Uani 1 1 d .
O10 O 0.1638(2) 0.32317(11) 0.2580(2) 0.0235(8) Uani 1 1 d .
O11 O 0.0429(2) 0.21036(11) 0.0642(2) 0.0297(9) Uani 1 1 d .
O12 O -0.0511(3) 0.19918(11) -0.0638(2) 0.0296(9) Uani 1 1 d .
O13 O 0.4751(2) 0.18809(10) 0.4410(2) 0.0233(8) Uani 1 1 d .
O14 O 0.5545(2) 0.17373(11) 0.5726(2) 0.0274(8) Uani 1 1 d .
O15 O 0.3558(3) 0.23671(12) 0.5185(2) 0.0296(9) Uani 1 1 d .
H15C H 0.4086 0.2320 0.5528 0.044 Uiso 1 1 d R
H15B H 0.3168 0.2191 0.5262 0.044 Uiso 1 1 d R
O16 O 0.1517(2) 0.26116(11) -0.0133(2) 0.0268(8) Uani 1 1 d .
H16C H 0.1897 0.2786 -0.0231 0.040 Uiso 1 1 d R
H16B H 0.0989 0.2646 -0.0485 0.040 Uiso 1 1 d R
N1 N 0.3328(3) 0.06571(14) 0.0423(3) 0.0339(11) Uani 1 1 d .
N2 N 0.2972(3) 0.44959(13) 0.4348(3) 0.0329(11) Uani 1 1 d .
N3 N 0.0858(3) 0.05602(13) 0.0208(3) 0.0332(11) Uani 1 1 d .
N4 N 0.3955(4) 0.03730(14) 0.4754(3) 0.0408(13) Uani 1 1 d .
C1 C 0.1721(3) 0.19304(14) 0.3165(3) 0.0156(9) Uani 1 1 d .
C2 C 0.0000 0.2423(2) 0.2500 0.0161(13) Uani 1 2 d SU
C3 C 0.0000 0.1937(2) 0.2500 0.0146(13) Uani 1 2 d S
C4 C 0.0814(3) 0.17082(15) 0.2865(3) 0.0159(9) Uani 1 1 d .
C5 C 0.0797(3) 0.12670(15) 0.2881(3) 0.0226(11) Uani 1 1 d .
H5A H 0.1332 0.1119 0.3153 0.027 Uiso 1 1 calc R
C6 C 0.0000 0.1045(2) 0.2500 0.0247(16) Uani 1 2 d S
H6A H 0.0000 0.0749 0.2500 0.030 Uiso 1 2 calc SR
C7 C 0.3287(3) 0.31143(14) 0.1912(3) 0.0152(9) Uani 1 1 d .
C8 C 0.5000 0.2630(2) 0.2500 0.0154(13) Uani 1 2 d SU
C9 C 0.5000 0.3114(2) 0.2500 0.0140(13) Uani 1 2 d S
C10 C 0.4179(3) 0.33441(15) 0.2198(3) 0.0164(9) Uani 1 1 d .
C11 C 0.4185(3) 0.37843(15) 0.2182(3) 0.0193(10) Uani 1 1 d .
H11A H 0.3637 0.3932 0.1956 0.023 Uiso 1 1 calc R
C12 C 0.5000 0.4006(2) 0.2500 0.0211(15) Uani 1 2 d S
H12A H 0.5000 0.4302 0.2500 0.025 Uiso 1 2 calc SR
C13 C 0.3080(3) 0.17927(15) 0.1766(3) 0.0195(10) Uani 1 1 d .
C14 C 0.3228(3) 0.14015(15) 0.1298(3) 0.0209(10) Uani 1 1 d .
C15 C 0.2849(4) 0.13777(16) 0.0447(3) 0.0264(12) Uani 1 1 d .
H15A H 0.2544 0.1612 0.0154 0.032 Uiso 1 1 calc R
C16 C 0.2917(4) 0.10118(16) 0.0030(3) 0.0313(13) Uani 1 1 d .
H16A H 0.2672 0.1007 -0.0547 0.038 Uiso 1 1 calc R
C17 C 0.3721(4) 0.06850(19) 0.1253(4) 0.0433(16) Uani 1 1 d .
H17A H 0.4024 0.0448 0.1537 0.052 Uiso 1 1 calc R
C18 C 0.3693(4) 0.10482(18) 0.1698(3) 0.0372(14) Uani 1 1 d .
H18A H 0.3989 0.1056 0.2268 0.045 Uiso 1 1 calc R
C19 C 0.2127(3) 0.32572(14) 0.3319(3) 0.0167(10) Uani 1 1 d .
C20 C 0.2379(3) 0.36990(15) 0.3685(3) 0.0198(10) Uani 1 1 d .
C21 C 0.2352(4) 0.40448(16) 0.3179(3) 0.0310(13) Uani 1 1 d .
H21A H 0.2120 0.4017 0.2604 0.037 Uiso 1 1 calc R
C22 C 0.2669(4) 0.44333(17) 0.3527(4) 0.0393(15) Uani 1 1 d .
H22A H 0.2672 0.4661 0.3175 0.047 Uiso 1 1 calc R
C23 C 0.2969(4) 0.41623(17) 0.4838(3) 0.0341(13) Uani 1 1 d .
H23A H 0.3166 0.4202 0.5412 0.041 Uiso 1 1 calc R
C24 C 0.2685(4) 0.37606(16) 0.4534(3) 0.0290(12) Uani 1 1 d .
H24A H 0.2700 0.3536 0.4896 0.035 Uiso 1 1 calc R
C25 C 0.0042(3) 0.18712(16) 0.0031(3) 0.0177(10) Uani 1 1 d .
C26 C 0.0287(3) 0.14044(15) 0.0115(3) 0.0181(10) Uani 1 1 d .
C27 C 0.0851(4) 0.12356(17) 0.0851(3) 0.0302(12) Uani 1 1 d .
H27A H 0.1050 0.1404 0.1325 0.036 Uiso 1 1 calc R
C28 C 0.1114(4) 0.08188(18) 0.0875(4) 0.0382(14) Uani 1 1 d .
H28A H 0.1486 0.0709 0.1376 0.046 Uiso 1 1 calc R
C29 C 0.0276(4) 0.07218(17) -0.0492(4) 0.0342(13) Uani 1 1 d .
H29A H 0.0063 0.0546 -0.0953 0.041 Uiso 1 1 calc R
C30 C -0.0019(4) 0.11371(15) -0.0555(3) 0.0264(12) Uani 1 1 d .
H30A H -0.0425 0.1236 -0.1051 0.032 Uiso 1 1 calc R
C31 C 0.5020(3) 0.16395(15) 0.5027(3) 0.0168(10) Uani 1 1 d .
C32 C 0.4667(3) 0.11865(15) 0.4916(3) 0.0211(10) Uani 1 1 d .
C33 C 0.4094(4) 0.10486(16) 0.4167(3) 0.0285(12) Uani 1 1 d .
H33A H 0.3937 0.1228 0.3707 0.034 Uiso 1 1 calc R
C34 C 0.3754(4) 0.06428(17) 0.4104(3) 0.0386(15) Uani 1 1 d .
H34A H 0.3371 0.0550 0.3593 0.046 Uiso 1 1 calc R
C35 C 0.4542(5) 0.05031(19) 0.5465(4) 0.0482(18) Uani 1 1 d .
H35A H 0.4719 0.0313 0.5907 0.058 Uiso 1 1 calc R
C36 C 0.4905(4) 0.09086(17) 0.5579(4) 0.0380(15) Uani 1 1 d .
H36A H 0.5301 0.0992 0.6091 0.046 Uiso 1 1 calc R
O17 O 0.0000 0.3722(2) 0.2500 0.0506(17) Uani 1 2 d SU
O18 O -0.0270(8) 0.4606(4) 0.2475(11) 0.082(4) Uani 0.50 1 d PU
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'
I I -0.4742 1.8119 '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
O13 La1 O4 139.52(11) . .
O13 La1 O12 92.78(11) . 8_556
O4 La1 O12 87.35(11) . 8_556
O13 La1 O6 70.99(11) . .
O4 La1 O6 70.70(10) . .
O12 La1 O6 71.75(12) 8_556 .
O13 La1 O9 144.13(11) . .
O4 La1 O9 73.32(11) . .
O12 La1 O9 71.06(12) 8_556 .
O6 La1 O9 128.55(11) . .
O13 La1 O7 79.60(11) . .
O4 La1 O7 77.89(11) . .
O12 La1 O7 145.67(12) 8_556 .
O6 La1 O7 74.14(11) . .
O9 La1 O7 131.24(10) . .
O13 La1 O15 72.32(12) . .
O4 La1 O15 144.40(11) . .
O12 La1 O15 72.89(12) 8_556 .
O6 La1 O15 126.71(11) . .
O9 La1 O15 72.34(11) . .
O7 La1 O15 133.67(11) . .
O13 La1 O1 130.37(10) . .
O4 La1 O1 68.54(10) . .
O12 La1 O1 134.98(11) 8_556 .
O6 La1 O1 128.19(11) . .
O9 La1 O1 65.90(10) . .
O7 La1 O1 67.24(11) . .
O15 La1 O1 105.00(11) . .
O13 La1 O2 87.05(11) . .
O4 La1 O2 116.37(10) . .
O12 La1 O2 142.21(12) 8_556 .
O6 La1 O2 141.81(11) . .
O9 La1 O2 87.34(11) . .
O7 La1 O2 71.34(11) . .
O15 La1 O2 71.11(11) . .
O1 La1 O2 48.48(10) . .
O14 La2 O11 96.49(12) 8_455 .
O14 La2 O1 141.17(12) 8_455 .
O11 La2 O1 92.35(11) . .
O14 La2 O3 76.37(12) 8_455 .
O11 La2 O3 68.29(12) . .
O1 La2 O3 72.05(10) . .
O14 La2 O8 145.78(12) 8_455 .
O11 La2 O8 77.83(12) . .
O1 La2 O8 73.05(11) . .
O3 La2 O8 129.41(11) . .
O14 La2 O10 74.56(11) 8_455 .
O11 La2 O10 142.46(12) . .
O1 La2 O10 75.53(11) . .
O3 La2 O10 74.17(11) . .
O8 La2 O10 129.14(10) . .
O14 La2 O5 74.83(12) 8_455 .
O11 La2 O5 142.89(12) . .
O1 La2 O5 117.27(10) . .
O3 La2 O5 139.39(12) . .
O8 La2 O5 89.41(12) . .
O10 La2 O5 70.98(12) . .
O14 La2 O4 118.33(11) 8_455 .
O11 La2 O4 142.92(11) . .
O1 La2 O4 69.05(10) . .
O3 La2 O4 129.20(11) . .
O8 La2 O4 66.31(11) . .
O10 La2 O4 65.52(11) . .
O5 La2 O4 49.13(10) . .
O14 La2 O16 75.74(11) 8_455 .
O11 La2 O16 68.79(12) . .
O1 La2 O16 141.86(11) . .
O3 La2 O16 124.81(11) . .
O8 La2 O16 70.74(11) . .
O10 La2 O16 138.77(11) . .
O5 La2 O16 74.10(11) . .
O4 La2 O16 105.94(11) . .
Cu1 I1 Cu2 64.84(3) . .
N1 Cu1 N4 138.9(2) . 6
N1 Cu1 I1 115.48(14) . .
N4 Cu1 I1 105.50(15) 6 .
N2 Cu2 N3 152.8(2) 4_545 .
N2 Cu2 I1 105.21(14) 4_545 .
N3 Cu2 I1 101.98(14) . .
C1 O1 La2 151.8(3) . .
C1 O1 La1 94.9(2) . .
La2 O1 La1 110.63(11) . .
C1 O2 La1 95.2(3) . .
C2 O3 La2 123.4(2) . .
C7 O4 La1 152.2(3) . .
C7 O4 La2 94.1(2) . .
La1 O4 La2 111.75(11) . .
C7 O5 La2 95.4(3) . .
C8 O6 La1 125.5(2) . .
C13 O7 La1 133.3(3) . .
C13 O8 La2 139.2(3) . .
C19 O9 La1 129.1(3) . .
C19 O10 La2 133.3(3) . .
C25 O11 La2 156.9(3) . .
C25 O12 La1 143.0(3) . 8_455
C31 O13 La1 146.5(3) . .
C31 O14 La2 139.3(3) . 8_556
La1 O15 H15C 112.5 . .
La1 O15 H15B 112.5 . .
H15C O15 H15B 110.1 . .
La2 O16 H16C 112.3 . .
La2 O16 H16B 112.2 . .
H16C O16 H16B 109.9 . .
C17 N1 C16 116.7(5) . .
C17 N1 Cu1 125.4(4) . .
C16 N1 Cu1 117.8(4) . .
C22 N2 C23 117.4(4) . .
C22 N2 Cu2 121.8(4) . 4
C23 N2 Cu2 120.5(4) . 4
C29 N3 C28 116.9(4) . .
C29 N3 Cu2 120.4(4) . .
C28 N3 Cu2 121.5(4) . .
C35 N4 C34 117.7(5) . .
C35 N4 Cu1 118.4(4) . 6_556
C34 N4 Cu1 122.7(4) . 6_556
O2 C1 O1 121.4(4) . .
O2 C1 C4 121.7(4) . .
O1 C1 C4 116.8(4) . .
O3 C2 O3 125.0(6) . 2
O3 C2 C3 117.5(3) . .
O3 C2 C3 117.5(3) 2 .
C4 C3 C4 118.4(6) 2 .
C4 C3 C2 120.8(3) 2 .
C4 C3 C2 120.8(3) . .
C5 C4 C3 120.1(4) . .
C5 C4 C1 118.8(4) . .
C3 C4 C1 120.8(4) . .
C6 C5 C4 121.1(5) . .
C6 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
C5 C6 C5 119.1(6) . 2
C5 C6 H6A 120.4 . .
C5 C6 H6A 120.4 2 .
O5 C7 O4 121.4(4) . .
O5 C7 C10 121.2(4) . .
O4 C7 C10 117.5(4) . .
O6 C8 O6 126.6(6) 2_655 .
O6 C8 C9 116.7(3) 2_655 .
O6 C8 C9 116.7(3) . .
C10 C9 C10 117.7(6) . 2_655
C10 C9 C8 121.2(3) . .
C10 C9 C8 121.2(3) 2_655 .
C11 C10 C9 120.9(4) . .
C11 C10 C7 119.4(4) . .
C9 C10 C7 119.7(4) . .
C12 C11 C10 120.5(4) . .
C12 C11 H11A 119.8 . .
C10 C11 H11A 119.8 . .
C11 C12 C11 119.4(6) 2_655 .
C11 C12 H12A 120.3 2_655 .
C11 C12 H12A 120.3 . .
O7 C13 O8 127.2(4) . .
O7 C13 C14 118.1(4) . .
O8 C13 C14 114.8(4) . .
C15 C14 C18 117.2(4) . .
C15 C14 C13 120.3(4) . .
C18 C14 C13 122.4(4) . .
C16 C15 C14 120.5(5) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
N1 C16 C15 122.6(5) . .
N1 C16 H16A 118.7 . .
C15 C16 H16A 118.7 . .
N1 C17 C18 122.9(5) . .
N1 C17 H17A 118.5 . .
C18 C17 H17A 118.5 . .
C17 C18 C14 120.0(5) . .
C17 C18 H18A 120.0 . .
C14 C18 H18A 120.0 . .
O10 C19 O9 127.1(4) . .
O10 C19 C20 117.7(4) . .
O9 C19 C20 115.2(4) . .
C21 C20 C24 118.0(4) . .
C21 C20 C19 121.0(4) . .
C24 C20 C19 120.9(4) . .
C20 C21 C22 119.9(5) . .
C20 C21 H21A 120.1 . .
C22 C21 H21A 120.1 . .
N2 C22 C21 122.6(5) . .
N2 C22 H22A 118.7 . .
C21 C22 H22A 118.7 . .
N2 C23 C24 123.2(5) . .
N2 C23 H23A 118.4 . .
C24 C23 H23A 118.4 . .
C20 C24 C23 118.9(5) . .
C20 C24 H24A 120.5 . .
C23 C24 H24A 120.5 . .
O12 C25 O11 125.9(5) . .
O12 C25 C26 117.5(4) . .
O11 C25 C26 116.6(4) . .
C30 C26 C27 117.8(5) . .
C30 C26 C25 120.4(4) . .
C27 C26 C25 121.7(4) . .
C28 C27 C26 119.4(5) . .
C28 C27 H27A 120.3 . .
C26 C27 H27A 120.3 . .
N3 C28 C27 123.1(5) . .
N3 C28 H28A 118.4 . .
C27 C28 H28A 118.4 . .
N3 C29 C30 122.8(5) . .
N3 C29 H29A 118.6 . .
C30 C29 H29A 118.6 . .
C26 C30 C29 119.8(5) . .
C26 C30 H30A 120.1 . .
C29 C30 H30A 120.1 . .
O14 C31 O13 126.2(5) . .
O14 C31 C32 116.9(4) . .
O13 C31 C32 117.0(4) . .
C33 C32 C36 118.9(5) . .
C33 C32 C31 121.0(4) . .
C36 C32 C31 120.1(4) . .
C34 C33 C32 119.1(5) . .
C34 C33 H33A 120.4 . .
C32 C33 H33A 120.4 . .
N4 C34 C33 122.5(5) . .
N4 C34 H34A 118.7 . .
C33 C34 H34A 118.7 . .
N4 C35 C36 123.0(5) . .
N4 C35 H35A 118.5 . .
C36 C35 H35A 118.5 . .
C32 C36 C35 118.6(5) . .
C32 C36 H36A 120.7 . .
C35 C36 H36A 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O13 2.422(3) .
La1 O4 2.483(3) .
La1 O12 2.506(3) 8_556
La1 O6 2.520(3) .
La1 O9 2.552(3) .
La1 O7 2.575(3) .
La1 O15 2.599(4) .
La1 O1 2.669(3) .
La1 O2 2.677(3) .
La2 O14 2.443(3) 8_455
La2 O11 2.454(3) .
La2 O1 2.484(3) .
La2 O3 2.515(3) .
La2 O8 2.545(3) .
La2 O10 2.613(3) .
La2 O5 2.627(3) .
La2 O4 2.636(3) .
La2 O16 2.648(4) .
I1 Cu1 2.6494(10) .
I1 Cu2 2.8913(11) .
Cu1 N1 1.947(4) .
Cu1 N4 1.955(4) 6
Cu2 N2 1.933(4) 4_545
Cu2 N3 1.938(4) .
O1 C1 1.272(5) .
O2 C1 1.244(5) .
O3 C2 1.248(4) .
O4 C7 1.271(5) .
O5 C7 1.238(5) .
O6 C8 1.253(4) .
O7 C13 1.245(6) .
O8 C13 1.263(6) .
O9 C19 1.262(6) .
O10 C19 1.245(5) .
O11 C25 1.256(6) .
O12 C25 1.244(5) .
O12 La1 2.506(3) 8_455
O13 C31 1.252(5) .
O14 C31 1.245(5) .
O14 La2 2.443(3) 8_556
O15 H15C 0.8500 .
O15 H15B 0.8501 .
O16 H16C 0.8500 .
O16 H16B 0.8499 .
N1 C17 1.347(7) .
N1 C16 1.351(6) .
N2 C22 1.335(7) .
N2 C23 1.337(7) .
N2 Cu2 1.933(4) 4
N3 C29 1.343(7) .
N3 C28 1.346(7) .
N4 C35 1.324(7) .
N4 C34 1.346(7) .
N4 Cu1 1.955(4) 6_556
C1 C4 1.494(6) .
C2 O3 1.248(4) 2
C2 C3 1.530(9) .
C3 C4 1.405(5) 2
C3 C4 1.405(5) .
C4 C5 1.389(6) .
C5 C6 1.381(6) .
C5 H5A 0.9300 .
C6 C5 1.381(6) 2
C6 H6A 0.9300 .
C7 C10 1.486(6) .
C8 O6 1.253(4) 2_655
C8 C9 1.522(8) .
C9 C10 1.401(5) .
C9 C10 1.401(5) 2_655
C10 C11 1.386(6) .
C11 C12 1.384(6) .
C11 H11A 0.9300 .
C12 C11 1.384(6) 2_655
C12 H12A 0.9300 .
C13 C14 1.515(7) .
C14 C15 1.376(6) .
C14 C18 1.380(7) .
C15 C16 1.370(7) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.375(8) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.523(6) .
C20 C21 1.375(7) .
C20 C24 1.378(7) .
C21 C22 1.379(7) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.384(7) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.512(7) .
C26 C30 1.372(7) .
C26 C27 1.384(7) .
C27 C28 1.368(7) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.376(7) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.515(7) .
C32 C33 1.370(7) .
C32 C36 1.378(7) .
C33 C34 1.370(7) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.381(8) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
O18 O18 0.80(2) 2
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 2.27 3.020(5) 147.0 8_556
O15 H15B O9 0.85 2.14 2.830(5) 138.4 7_556
O16 H16C O8 0.85 2.24 2.905(5) 135.2 7
O16 H16B O6 0.85 2.35 3.117(5) 149.5 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
Cu2 I1 Cu1 N1 -65.23(17) . .
Cu2 I1 Cu1 N4 111.75(18) . 6
Cu1 I1 Cu2 N2 -71.27(15) . 4_545
Cu1 I1 Cu2 N3 110.26(15) . .
O14 La2 O1 C1 95.9(7) 8_455 .
O11 La2 O1 C1 -7.5(6) . .
O3 La2 O1 C1 58.8(6) . .
O8 La2 O1 C1 -84.0(6) . .
O10 La2 O1 C1 136.5(6) . .
O5 La2 O1 C1 -164.3(6) . .
O4 La2 O1 C1 -154.6(7) . .
O16 La2 O1 C1 -65.2(7) . .
O14 La2 O1 La1 -110.84(17) 8_455 .
O11 La2 O1 La1 145.78(14) . .
O3 La2 O1 La1 -147.96(15) . .
O8 La2 O1 La1 69.25(13) . .
O10 La2 O1 La1 -70.23(13) . .
O5 La2 O1 La1 -11.00(18) . .
O4 La2 O1 La1 -1.29(10) . .
O16 La2 O1 La1 88.06(19) . .
O13 La1 O1 C1 31.4(3) . .
O4 La1 O1 C1 169.0(3) . .
O12 La1 O1 C1 -128.5(3) 8_556 .
O6 La1 O1 C1 128.6(3) . .
O9 La1 O1 C1 -110.3(3) . .
O7 La1 O1 C1 83.6(3) . .
O15 La1 O1 C1 -47.9(3) . .
O2 La1 O1 C1 -1.1(3) . .
O13 La1 O1 La2 -136.23(14) . .
O4 La1 O1 La2 1.38(10) . .
O12 La1 O1 La2 63.8(2) 8_556 .
O6 La1 O1 La2 -39.06(18) . .
O9 La1 O1 La2 82.06(14) . .
O7 La1 O1 La2 -84.07(14) . .
O15 La1 O1 La2 144.42(13) . .
O2 La1 O1 La2 -168.8(2) . .
O13 La1 O2 C1 -154.6(3) . .
O4 La1 O2 C1 -9.1(3) . .
O12 La1 O2 C1 114.7(3) 8_556 .
O6 La1 O2 C1 -101.0(3) . .
O9 La1 O2 C1 60.8(3) . .
O7 La1 O2 C1 -74.6(3) . .
O15 La1 O2 C1 133.1(3) . .
O1 La1 O2 C1 1.1(3) . .
O14 La2 O3 C2 -155.8(4) 8_455 .
O11 La2 O3 C2 101.4(4) . .
O1 La2 O3 C2 1.3(4) . .
O8 La2 O3 C2 49.8(4) . .
O10 La2 O3 C2 -78.3(4) . .
O5 La2 O3 C2 -109.9(4) . .
O4 La2 O3 C2 -40.2(4) . .
O16 La2 O3 C2 142.7(4) . .
O13 La1 O4 C7 -76.5(7) . .
O12 La1 O4 C7 14.7(6) 8_556 .
O6 La1 O4 C7 -56.9(6) . .
O9 La1 O4 C7 85.7(7) . .
O7 La1 O4 C7 -134.1(7) . .
O15 La1 O4 C7 69.9(7) . .
O1 La1 O4 C7 155.8(7) . .
O2 La1 O4 C7 164.0(6) . .
O13 La1 O4 La2 126.39(15) . .
O12 La1 O4 La2 -142.43(14) 8_556 .
O6 La1 O4 La2 146.00(16) . .
O9 La1 O4 La2 -71.41(13) . .
O7 La1 O4 La2 68.77(13) . .
O15 La1 O4 La2 -87.2(2) . .
O1 La1 O4 La2 -1.31(10) . .
O2 La1 O4 La2 6.90(17) . .
O14 La2 O4 C7 -30.3(3) 8_455 .
O11 La2 O4 C7 127.6(3) . .
O1 La2 O4 C7 -168.1(3) . .
O3 La2 O4 C7 -125.7(3) . .
O8 La2 O4 C7 111.8(3) . .
O10 La2 O4 C7 -85.0(3) . .
O5 La2 O4 C7 0.4(3) . .
O16 La2 O4 C7 51.8(3) . .
O14 La2 O4 La1 139.23(13) 8_455 .
O11 La2 O4 La1 -62.9(2) . .
O1 La2 O4 La1 1.40(11) . .
O3 La2 O4 La1 43.82(18) . .
O8 La2 O4 La1 -78.65(14) . .
O10 La2 O4 La1 84.53(14) . .
O5 La2 O4 La1 170.0(2) . .
O16 La2 O4 La1 -138.64(13) . .
O14 La2 O5 C7 151.8(3) 8_455 .
O11 La2 O5 C7 -127.7(3) . .
O1 La2 O5 C7 11.6(3) . .
O3 La2 O5 C7 105.5(3) . .
O8 La2 O5 C7 -59.0(3) . .
O10 La2 O5 C7 73.2(3) . .
O4 La2 O5 C7 -0.4(3) . .
O16 La2 O5 C7 -129.1(3) . .
O13 La1 O6 C8 163.4(4) . .
O4 La1 O6 C8 -3.3(4) . .
O12 La1 O6 C8 -96.9(4) 8_556 .
O9 La1 O6 C8 -51.4(4) . .
O7 La1 O6 C8 79.2(4) . .
O15 La1 O6 C8 -147.7(4) . .
O1 La1 O6 C8 36.5(4) . .
O2 La1 O6 C8 105.1(4) . .
O13 La1 O7 C13 -161.5(4) . .
O4 La1 O7 C13 -15.4(4) . .
O12 La1 O7 C13 -81.9(5) 8_556 .
O6 La1 O7 C13 -88.5(4) . .
O9 La1 O7 C13 39.3(5) . .
O15 La1 O7 C13 145.5(4) . .
O1 La1 O7 C13 56.2(4) . .
O2 La1 O7 C13 108.1(4) . .
O14 La2 O8 C13 173.3(4) 8_455 .
O11 La2 O8 C13 -103.1(5) . .
O1 La2 O8 C13 -6.8(5) . .
O3 La2 O8 C13 -54.9(5) . .
O10 La2 O8 C13 47.4(5) . .
O5 La2 O8 C13 112.0(5) . .
O4 La2 O8 C13 67.3(5) . .
O16 La2 O8 C13 -174.6(5) . .
O13 La1 O9 C19 155.2(3) . .
O4 La1 O9 C19 -5.0(4) . .
O12 La1 O9 C19 88.0(4) 8_556 .
O6 La1 O9 C19 42.2(4) . .
O7 La1 O9 C19 -61.3(4) . .
O15 La1 O9 C19 165.5(4) . .
O1 La1 O9 C19 -78.5(4) . .
O2 La1 O9 C19 -123.5(4) . .
O14 La2 O10 C19 -172.4(4) 8_455 .
O11 La2 O10 C19 107.2(4) . .
O1 La2 O10 C19 32.6(4) . .
O3 La2 O10 C19 107.7(4) . .
O8 La2 O10 C19 -20.6(5) . .
O5 La2 O10 C19 -93.5(4) . .
O4 La2 O10 C19 -40.6(4) . .
O16 La2 O10 C19 -127.1(4) . .
O14 La2 O11 C25 74.6(9) 8_455 .
O1 La2 O11 C25 -143.3(8) . .
O3 La2 O11 C25 147.1(9) . .
O8 La2 O11 C25 -71.2(8) . .
O10 La2 O11 C25 147.6(8) . .
O5 La2 O11 C25 1.2(9) . .
O4 La2 O11 C25 -85.9(9) . .
O16 La2 O11 C25 2.6(8) . .
O4 La1 O13 C31 -175.8(5) . .
O12 La1 O13 C31 95.0(6) 8_556 .
O6 La1 O13 C31 164.6(6) . .
O9 La1 O13 C31 34.2(6) . .
O7 La1 O13 C31 -118.7(6) . .
O15 La1 O13 C31 24.0(5) . .
O1 La1 O13 C31 -70.9(6) . .
O2 La1 O13 C31 -47.1(6) . .
N4 Cu1 N1 C17 -33.0(7) 6 .
I1 Cu1 N1 C17 142.5(5) . .
N4 Cu1 N1 C16 150.8(4) 6 .
I1 Cu1 N1 C16 -33.6(5) . .
N2 Cu2 N3 C29 -145.8(5) 4_545 .
I1 Cu2 N3 C29 31.0(5) . .
N2 Cu2 N3 C28 47.8(7) 4_545 .
I1 Cu2 N3 C28 -135.4(5) . .
La1 O2 C1 O1 -2.1(5) . .
La1 O2 C1 C4 176.1(4) . .
La2 O1 C1 O2 157.1(4) . .
La1 O1 C1 O2 2.1(5) . .
La2 O1 C1 C4 -21.2(9) . .
La1 O1 C1 C4 -176.2(4) . .
La2 O3 C2 O3 104.7(3) . 2
La2 O3 C2 C3 -75.3(3) . .
O3 C2 C3 C4 -80.9(3) . 2
O3 C2 C3 C4 99.1(3) 2 2
O3 C2 C3 C4 99.1(3) . .
O3 C2 C3 C4 -80.9(3) 2 .
C4 C3 C4 C5 -1.9(3) 2 .
C2 C3 C4 C5 178.1(3) . .
C4 C3 C4 C1 172.2(5) 2 .
C2 C3 C4 C1 -7.8(5) . .
O2 C1 C4 C5 -40.6(7) . .
O1 C1 C4 C5 137.8(5) . .
O2 C1 C4 C3 145.3(4) . .
O1 C1 C4 C3 -36.3(6) . .
C3 C4 C5 C6 3.8(7) . .
C1 C4 C5 C6 -170.3(4) . .
C4 C5 C6 C5 -1.9(3) . 2
La2 O5 C7 O4 0.8(5) . .
La2 O5 C7 C10 -177.1(4) . .
La1 O4 C7 O5 -159.6(4) . .
La2 O4 C7 O5 -0.8(5) . .
La1 O4 C7 C10 18.3(9) . .
La2 O4 C7 C10 177.1(4) . .
La1 O6 C8 O6 -103.4(3) . 2_655
La1 O6 C8 C9 76.6(3) . .
O6 C8 C9 C10 85.1(3) 2_655 .
O6 C8 C9 C10 -94.9(3) . .
O6 C8 C9 C10 -94.9(3) 2_655 2_655
O6 C8 C9 C10 85.1(3) . 2_655
C10 C9 C10 C11 1.4(3) 2_655 .
C8 C9 C10 C11 -178.6(3) . .
C10 C9 C10 C7 -176.8(5) 2_655 .
C8 C9 C10 C7 3.2(5) . .
O5 C7 C10 C11 40.9(7) . .
O4 C7 C10 C11 -137.1(5) . .
O5 C7 C10 C9 -140.9(4) . .
O4 C7 C10 C9 41.2(6) . .
C9 C10 C11 C12 -2.9(7) . .
C7 C10 C11 C12 175.3(4) . .
C10 C11 C12 C11 1.4(3) . 2_655
La1 O7 C13 O8 -9.5(8) . .
La1 O7 C13 C14 172.2(3) . .
La2 O8 C13 O7 -28.8(8) . .
La2 O8 C13 C14 149.6(4) . .
O7 C13 C14 C15 179.2(5) . .
O8 C13 C14 C15 0.7(7) . .
O7 C13 C14 C18 3.0(8) . .
O8 C13 C14 C18 -175.5(5) . .
C18 C14 C15 C16 1.7(8) . .
C13 C14 C15 C16 -174.7(5) . .
C17 N1 C16 C15 -3.7(9) . .
Cu1 N1 C16 C15 172.8(5) . .
C14 C15 C16 N1 2.0(9) . .
C16 N1 C17 C18 1.8(10) . .
Cu1 N1 C17 C18 -174.4(5) . .
N1 C17 C18 C14 1.8(10) . .
C15 C14 C18 C17 -3.5(9) . .
C13 C14 C18 C17 172.9(6) . .
La2 O10 C19 O9 -25.5(7) . .
La2 O10 C19 C20 152.2(3) . .
La1 O9 C19 O10 59.9(6) . .
La1 O9 C19 C20 -117.9(4) . .
O10 C19 C20 C21 -21.8(7) . .
O9 C19 C20 C21 156.2(5) . .
O10 C19 C20 C24 161.5(5) . .
O9 C19 C20 C24 -20.5(7) . .
C24 C20 C21 C22 3.2(8) . .
C19 C20 C21 C22 -173.6(5) . .
C23 N2 C22 C21 0.6(9) . .
Cu2 N2 C22 C21 174.9(5) 4 .
C20 C21 C22 N2 -2.9(10) . .
C22 N2 C23 C24 1.2(9) . .
Cu2 N2 C23 C24 -173.1(5) 4 .
C21 C20 C24 C23 -1.5(8) . .
C19 C20 C24 C23 175.4(5) . .
N2 C23 C24 C20 -0.8(9) . .
La1 O12 C25 O11 -7.4(8) 8_455 .
La1 O12 C25 C26 173.6(4) 8_455 .
La2 O11 C25 O12 -67.4(10) . .
La2 O11 C25 C26 111.6(8) . .
O12 C25 C26 C30 6.6(7) . .
O11 C25 C26 C30 -172.4(5) . .
O12 C25 C26 C27 -176.0(5) . .
O11 C25 C26 C27 5.0(7) . .
C30 C26 C27 C28 2.9(8) . .
C25 C26 C27 C28 -174.6(5) . .
C29 N3 C28 C27 -3.8(9) . .
Cu2 N3 C28 C27 163.0(5) . .
C26 C27 C28 N3 0.8(9) . .
C28 N3 C29 C30 3.3(9) . .
Cu2 N3 C29 C30 -163.7(5) . .
C27 C26 C30 C29 -3.4(8) . .
C25 C26 C30 C29 174.2(5) . .
N3 C29 C30 C26 0.2(9) . .
La2 O14 C31 O13 -4.9(8) 8_556 .
La2 O14 C31 C32 175.6(3) 8_556 .
La1 O13 C31 O14 -91.0(7) . .
La1 O13 C31 C32 88.5(6) . .
O14 C31 C32 C33 -179.3(5) . .
O13 C31 C32 C33 1.2(7) . .
O14 C31 C32 C36 2.2(7) . .
O13 C31 C32 C36 -177.3(5) . .
C36 C32 C33 C34 1.7(9) . .
C31 C32 C33 C34 -176.8(5) . .
C35 N4 C34 C33 -3.6(10) . .
Cu1 N4 C34 C33 163.6(5) 6_556 .
C32 C33 C34 N4 0.6(10) . .
C34 N4 C35 C36 4.3(11) . .
Cu1 N4 C35 C36 -163.5(6) 6_556 .
C33 C32 C36 C35 -1.1(9) . .
C31 C32 C36 C35 177.5(6) . .
N4 C35 C36 C32 -2.0(11) . .
