#------------------------------------------------------------------------------
#$Date: 2016-02-04 02:56:27 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175617 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/47/4344755.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_4344755
loop_
_publ_author_name
'Zeng, Guang'
'Xing, Shanghua'
'Wang, Xiuru'
'Yang, Yulin'
'Ma, Dingxuan'
'Liang, Hongwei'
'Gao, Lu'
'Hua, Jia'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 3d-4f Metal-Organic Framework with Dual Luminescent Centers That
 Efficiently Discriminates the Isomer and Homologues of Small Organic
 Molecules.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1089
_journal_page_last               1095
_journal_paper_doi               10.1021/acs.inorgchem.5b02193
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C46 H47 Cu4 I4 La N3 O13'
_chemical_formula_sum            'C46 H47 Cu4 I4 La N3 O13'
_chemical_formula_weight         1750.54
_chemical_melting_point          ?
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.82(3)
_cell_angle_beta                 100.74(3)
_cell_angle_gamma                95.87(3)
_cell_formula_units_Z            2
_cell_length_a                   9.776(2)
_cell_length_b                   16.337(3)
_cell_length_c                   21.534(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3242.1(13)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31290
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_T_max  0.4616
_exptl_absorpt_correction_T_min  0.4041
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         14184
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0612
_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)+(0.0670P)²+9.3092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                8617
_reflns_number_total             14184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02193_si_002.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        3242.3(11)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4344755
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 0.27874(5) 0.52002(4) -0.00166(2) 0.03512(14) Uani 1 1 d D
I1 I 0.76244(6) 0.99304(4) 0.49955(3) 0.04882(18) Uani 1 1 d .
I2 I 0.98235(7) 0.77672(4) 0.46579(3) 0.04862(18) Uani 1 1 d .
I3 I 1.08137(7) 0.97505(5) 0.66816(3) 0.0562(2) Uani 1 1 d .
I4 I 0.69872(7) 0.78220(5) 0.60712(3) 0.0555(2) Uani 1 1 d .
Cu1 Cu 1.01122(13) 0.94095(9) 0.53717(6) 0.0548(3) Uani 1 1 d .
Cu2 Cu 0.75150(13) 0.82579(9) 0.49858(6) 0.0548(3) Uani 1 1 d .
Cu3 Cu 0.81525(14) 0.94112(10) 0.61767(7) 0.0655(4) Uani 1 1 d .
Cu4 Cu 0.95984(14) 0.81265(9) 0.59212(6) 0.0560(3) Uani 1 1 d .
O1 O 0.1702(6) 0.5549(5) 0.0942(3) 0.0537(19) Uani 1 1 d .
O2 O -0.0510(6) 0.4897(5) 0.0762(3) 0.0507(18) Uani 1 1 d .
O3 O 0.5415(6) 1.3641(4) 0.9268(3) 0.0485(16) Uani 1 1 d .
O4 O 0.3279(7) 1.4018(5) 0.9150(3) 0.0540(18) Uani 1 1 d .
O5 O 1.3530(7) 0.5879(5) 0.9153(3) 0.0548(18) Uani 1 1 d .
O6 O 1.5615(7) 0.5475(5) 0.9356(3) 0.0557(18) Uani 1 1 d .
O7 O 0.1246(7) 0.3812(5) -0.0023(4) 0.067(2) Uani 1 1 d D
N1 N 0.5757(8) 0.7628(5) 0.4308(3) 0.0423(18) Uani 1 1 d .
N2 N 0.7030(8) 1.0212(6) 0.6643(4) 0.054(2) Uani 1 1 d .
N3 N 1.0958(9) 0.7473(6) 0.6334(4) 0.056(2) Uani 1 1 d .
C1 C 0.4516(11) 0.7865(8) 0.4353(5) 0.059(3) Uani 1 1 d .
H1 H 0.4479 0.8343 0.4683 0.071 Uiso 1 1 calc R
C2 C 0.3268(10) 0.7428(7) 0.3927(4) 0.049(2) Uani 1 1 d .
H2 H 0.2415 0.7608 0.3981 0.059 Uiso 1 1 calc R
C3 C 0.3290(10) 0.6738(6) 0.3430(4) 0.043(2) Uani 1 1 d .
C4 C 0.4598(10) 0.6494(6) 0.3371(4) 0.047(2) Uani 1 1 d .
H4 H 0.4665 0.6035 0.3032 0.056 Uiso 1 1 calc R
C5 C 0.5800(10) 0.6949(7) 0.3826(4) 0.048(2) Uani 1 1 d .
H5 H 0.6666 0.6774 0.3794 0.058 Uiso 1 1 calc R
C6 C 0.1993(9) 0.6262(6) 0.2968(4) 0.040(2) Uani 1 1 d .
C7 C 0.1892(9) 0.6009(6) 0.2287(4) 0.037(2) Uani 1 1 d .
H7 H 0.2670 0.6152 0.2121 0.044 Uiso 1 1 calc R
C8 C 0.0669(9) 0.5554(6) 0.1855(4) 0.0336(19) Uani 1 1 d .
C9 C -0.0508(9) 0.5326(6) 0.2095(4) 0.040(2) Uani 1 1 d .
H9 H -0.1323 0.5007 0.1808 0.048 Uiso 1 1 calc R
C10 C -0.0455(10) 0.5577(7) 0.2760(4) 0.047(2) Uani 1 1 d .
H10 H -0.1234 0.5429 0.2923 0.056 Uiso 1 1 calc R
C11 C 0.0756(9) 0.6047(6) 0.3179(4) 0.042(2) Uani 1 1 d .
H11 H 0.0760 0.6231 0.3622 0.050 Uiso 1 1 calc R
C12 C 0.0581(9) 0.5310(6) 0.1123(4) 0.040(2) Uani 1 1 d .
C13 C 0.7526(10) 1.0971(7) 0.7071(5) 0.049(2) Uani 1 1 d .
H13 H 0.8500 1.1128 0.7195 0.058 Uiso 1 1 calc R
C14 C 0.6729(10) 1.1533(6) 0.7342(5) 0.048(2) Uani 1 1 d .
H14 H 0.7160 1.2043 0.7646 0.058 Uiso 1 1 calc R
C15 C 0.5265(9) 1.1342(6) 0.7163(4) 0.039(2) Uani 1 1 d .
C16 C 0.4732(12) 1.0541(7) 0.6721(5) 0.060(3) Uani 1 1 d .
H16 H 0.3764 1.0363 0.6589 0.072 Uiso 1 1 calc R
C17 C 0.5634(11) 1.0022(8) 0.6485(6) 0.070(4) Uani 1 1 d .
H17 H 0.5240 0.9498 0.6192 0.084 Uiso 1 1 calc R
C18 C 0.4301(9) 1.1913(6) 0.7425(4) 0.0355(19) Uani 1 1 d .
C19 C 0.4695(9) 1.2476(6) 0.8030(4) 0.041(2) Uani 1 1 d .
H19 H 0.5594 1.2512 0.8282 0.049 Uiso 1 1 calc R
C20 C 0.3768(10) 1.3000(6) 0.8278(4) 0.043(2) Uani 1 1 d .
C21 C 0.2450(10) 1.2944(6) 0.7906(5) 0.048(2) Uani 1 1 d .
H21 H 0.1824 1.3285 0.8069 0.058 Uiso 1 1 calc R
C22 C 0.2033(11) 1.2372(7) 0.7276(5) 0.052(3) Uani 1 1 d .
H22 H 0.1139 1.2334 0.7020 0.063 Uiso 1 1 calc R
C23 C 0.2962(10) 1.1878(6) 0.7050(4) 0.048(2) Uani 1 1 d .
H23 H 0.2696 1.1504 0.6633 0.057 Uiso 1 1 calc R
C24 C 0.4164(10) 1.3592(6) 0.8936(4) 0.044(2) Uani 1 1 d .
C25 C 1.2297(12) 0.7609(9) 0.6304(6) 0.079(4) Uani 1 1 d .
H25 H 1.2547 0.7957 0.6046 0.094 Uiso 1 1 calc R
C26 C 1.3358(11) 0.7264(8) 0.6635(6) 0.070(4) Uani 1 1 d .
H26 H 1.4281 0.7378 0.6590 0.084 Uiso 1 1 calc R
C27 C 1.3029(10) 0.6743(7) 0.7036(4) 0.047(2) Uani 1 1 d .
C28 C 1.1614(10) 0.6621(8) 0.7052(5) 0.059(3) Uani 1 1 d .
H28 H 1.1315 0.6284 0.7309 0.071 Uiso 1 1 calc R
C29 C 1.0651(12) 0.6977(8) 0.6706(5) 0.066(3) Uani 1 1 d .
H29 H 0.9715 0.6864 0.6732 0.080 Uiso 1 1 calc R
C30 C 1.4117(10) 0.6394(7) 0.7419(5) 0.049(2) Uani 1 1 d .
C31 C 1.3944(9) 0.6230(6) 0.8012(5) 0.045(2) Uani 1 1 d .
H31 H 1.3125 0.6341 0.8156 0.054 Uiso 1 1 calc R
C32 C 1.4938(9) 0.5911(6) 0.8389(4) 0.042(2) Uani 1 1 d .
C33 C 1.6167(10) 0.5758(8) 0.8178(5) 0.060(3) Uani 1 1 d .
H33 H 1.6883 0.5579 0.8439 0.072 Uiso 1 1 calc R
C34 C 1.6327(12) 0.5877(9) 0.7564(6) 0.075(4) Uani 1 1 d .
H34 H 1.7119 0.5735 0.7407 0.090 Uiso 1 1 calc R
C35 C 1.5316(11) 0.6202(7) 0.7198(5) 0.055(3) Uani 1 1 d U
H35 H 1.5440 0.6292 0.6800 0.066 Uiso 1 1 calc R
C36 C 1.4688(10) 0.5737(6) 0.9011(4) 0.041(2) Uani 1 1 d U
H7A H 0.046(6) 0.3780(19) 0.020(4) 0.050 Uiso 1 1 d D
H7B H 0.135(7) 0.3226(10) -0.022(4) 0.050 Uiso 1 1 d D
O9 O 1.1527(14) 0.4723(9) 0.4407(6) 0.150(3) Uani 1 1 d DU
C37 C 1.2958(19) 0.5057(13) 0.4392(9) 0.150(3) Uani 1 1 d DU
H37A H 1.3550 0.4616 0.4395 0.180 Uiso 1 1 calc R
H37B H 1.2955 0.5239 0.3994 0.180 Uiso 1 1 calc R
C38 C 1.350(2) 0.5762(12) 0.4949(8) 0.150(3) Uani 1 1 d DU
H38A H 1.2872 0.6185 0.4968 0.180 Uiso 1 1 calc R
H38B H 1.4417 0.6027 0.4925 0.180 Uiso 1 1 calc R
O10 O 1.3619(15) 0.5442(9) 0.5518(6) 0.150(3) Uani 1 1 d DU
C39 C 1.234(2) 0.5012(13) 0.5558(9) 0.150(3) Uani 1 1 d DU
H39A H 1.1719 0.5426 0.5672 0.180 Uiso 1 1 calc R
H39B H 1.2509 0.4730 0.5908 0.180 Uiso 1 1 calc R
C40 C 1.166(2) 0.4402(12) 0.4972(8) 0.150(3) Uani 1 1 d DU
H40A H 1.0721 0.4190 0.5013 0.180 Uiso 1 1 calc R
H40B H 1.2175 0.3925 0.4911 0.180 Uiso 1 1 calc R
O11 O 0.265(3) 0.0617(16) -0.0812(15) 0.167(6) Uani 0.50 1 d PDU
C41 C 0.355(3) 0.140(2) -0.0410(18) 0.167(6) Uani 0.50 1 d PDU
H41A H 0.4240 0.1262 -0.0080 0.200 Uiso 0.50 1 calc PR
H41B H 0.4061 0.1646 -0.0685 0.200 Uiso 0.50 1 calc PR
C42 C 0.282(4) 0.200(2) -0.0103(15) 0.167(6) Uani 0.50 1 d PDU
H42A H 0.3464 0.2533 0.0104 0.200 Uiso 0.50 1 calc PR
H42B H 0.2468 0.1807 0.0236 0.200 Uiso 0.50 1 calc PR
O12 O 0.170(3) 0.2150(17) -0.0546(16) 0.167(6) Uani 0.50 1 d PDU
C43 C 0.106(4) 0.157(2) -0.1109(18) 0.167(6) Uani 0.50 1 d PDU
H43A H 0.1064 0.1841 -0.1465 0.200 Uiso 0.50 1 calc PR
H43B H 0.0090 0.1418 -0.1093 0.200 Uiso 0.50 1 calc PR
C44 C 0.163(4) 0.084(2) -0.1257(16) 0.167(6) Uani 0.50 1 d PDU
H44A H 0.2036 0.0854 -0.1635 0.200 Uiso 0.50 1 calc PR
H44B H 0.0855 0.0374 -0.1402 0.200 Uiso 0.50 1 calc PR
O15 O 1.723(4) 0.959(3) 0.818(2) 0.249(8) Uani 0.50 1 d PDU
C49 C 1.616(6) 1.010(2) 0.838(3) 0.249(8) Uani 0.50 1 d PDU
H49A H 1.6393 1.0301 0.8851 0.299 Uiso 0.50 1 calc PR
H49B H 1.6227 1.0591 0.8204 0.299 Uiso 0.50 1 calc PR
C50 C 1.478(5) 0.969(3) 0.819(3) 0.249(8) Uani 0.50 1 d PDU
H50A H 1.4506 0.9508 0.7712 0.299 Uiso 0.50 1 calc PR
H50B H 1.4166 1.0091 0.8341 0.299 Uiso 0.50 1 calc PR
O16 O 1.463(4) 0.898(3) 0.845(2) 0.249(8) Uani 0.50 1 d PDU
C51 C 1.582(5) 0.858(3) 0.846(3) 0.249(8) Uani 0.50 1 d PDU
H51A H 1.6437 0.8781 0.8896 0.299 Uiso 0.50 1 calc PR
H51B H 1.5543 0.7969 0.8377 0.299 Uiso 0.50 1 calc PR
C52 C 1.655(5) 0.874(3) 0.800(2) 0.249(8) Uani 0.50 1 d PDU
H52A H 1.5894 0.8627 0.7582 0.299 Uiso 0.50 1 calc PR
H52B H 1.7242 0.8360 0.7955 0.299 Uiso 0.50 1 calc PR
O8 O 0.1830(9) 0.6761(5) 0.0042(4) 0.079(2) Uani 1 1 d D
C45 C 0.143(3) 0.7111(17) -0.0545(11) 0.111(4) Uani 0.50 1 d PDU
H45A H 0.1400 0.6657 -0.0933 0.133 Uiso 0.50 1 calc PR
H45B H 0.0476 0.7236 -0.0563 0.133 Uiso 0.50 1 calc PR
C46 C 0.224(3) 0.7827(16) -0.0596(11) 0.111(4) Uani 0.50 1 d PDU
H46A H 0.1687 0.8081 -0.0902 0.133 Uiso 0.50 1 calc PR
H46B H 0.3046 0.7659 -0.0770 0.133 Uiso 0.50 1 calc PR
O13 O 0.272(2) 0.8446(12) 0.0020(10) 0.111(4) Uani 0.50 1 d PDU
C47 C 0.305(3) 0.8161(17) 0.0582(12) 0.111(4) Uani 0.50 1 d PDU
H47A H 0.3093 0.8631 0.0963 0.133 Uiso 0.50 1 calc PR
H47B H 0.3970 0.7986 0.0614 0.133 Uiso 0.50 1 calc PR
C48 C 0.207(3) 0.7479(14) 0.0593(11) 0.111(4) Uani 0.50 1 d PDU
H48A H 0.1177 0.7681 0.0624 0.133 Uiso 0.50 1 calc PR
H48B H 0.2391 0.7297 0.0985 0.133 Uiso 0.50 1 calc PR
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
O6 La1 O2 148.7(2) 2_766 2_565
O6 La1 O4 77.8(2) 2_766 1_544
O2 La1 O4 87.4(2) 2_565 1_544
O6 La1 O3 73.7(2) 2_766 2_676
O2 La1 O3 136.1(2) 2_565 2_676
O4 La1 O3 124.8(2) 1_544 2_676
O6 La1 O1 85.5(2) 2_766 .
O2 La1 O1 90.9(2) 2_565 .
O4 La1 O1 143.8(2) 1_544 .
O3 La1 O1 79.3(2) 2_676 .
O6 La1 O5 122.3(2) 2_766 1_454
O2 La1 O5 79.0(2) 2_565 1_454
O4 La1 O5 75.3(2) 1_544 1_454
O3 La1 O5 81.6(2) 2_676 1_454
O1 La1 O5 139.6(3) . 1_454
O6 La1 O7 76.3(3) 2_766 .
O2 La1 O7 72.9(3) 2_565 .
O4 La1 O7 71.5(2) 1_544 .
O3 La1 O7 140.6(2) 2_676 .
O1 La1 O7 73.5(2) . .
O5 La1 O7 136.9(3) 1_454 .
O6 La1 O8 140.3(3) 2_766 .
O2 La1 O8 65.9(3) 2_565 .
O4 La1 O8 137.9(2) 1_544 .
O3 La1 O8 70.4(2) 2_676 .
O1 La1 O8 71.8(2) . .
O5 La1 O8 68.3(2) 1_454 .
O7 La1 O8 124.5(2) . .
Cu1 I1 Cu1 62.16(5) 2_776 .
Cu1 I1 Cu2 114.66(5) 2_776 .
Cu1 I1 Cu2 63.61(5) . .
Cu1 I1 Cu3 116.66(5) 2_776 .
Cu1 I1 Cu3 60.86(4) . .
Cu2 I1 Cu3 58.38(5) . .
Cu2 I2 Cu4 59.60(5) . .
Cu2 I2 Cu1 64.64(5) . .
Cu4 I2 Cu1 59.64(5) . .
Cu3 I3 Cu1 64.70(5) . .
Cu3 I3 Cu4 59.42(5) . .
Cu1 I3 Cu4 59.09(5) . .
Cu4 I4 Cu3 60.00(5) . .
Cu4 I4 Cu2 59.16(5) . .
Cu3 I4 Cu2 60.52(5) . .
I3 Cu1 Cu4 62.16(5) . .
I3 Cu1 I1 106.05(6) . 2_776
Cu4 Cu1 I1 134.07(6) . 2_776
I3 Cu1 I1 110.04(6) . .
Cu4 Cu1 I1 107.47(6) . .
I1 Cu1 I1 117.84(5) 2_776 .
I3 Cu1 I2 118.44(6) . .
Cu4 Cu1 I2 59.93(5) . .
I1 Cu1 I2 99.32(5) 2_776 .
I1 Cu1 I2 105.34(6) . .
I3 Cu1 Cu1 126.85(8) . 2_776
Cu4 Cu1 Cu1 164.53(9) . 2_776
I1 Cu1 Cu1 59.11(5) 2_776 2_776
I1 Cu1 Cu1 58.73(5) . 2_776
I2 Cu1 Cu1 114.41(7) . 2_776
I3 Cu1 Cu3 55.79(5) . .
Cu4 Cu1 Cu3 57.65(5) . .
I1 Cu1 Cu3 154.51(7) 2_776 .
I1 Cu1 Cu3 62.02(5) . .
I2 Cu1 Cu3 105.22(6) . .
Cu1 Cu1 Cu3 114.66(8) 2_776 .
I3 Cu1 Cu2 105.43(6) . .
Cu4 Cu1 Cu2 56.96(5) . .
I1 Cu1 Cu2 147.01(6) 2_776 .
I1 Cu1 Cu2 58.44(4) . .
I2 Cu1 Cu2 56.33(5) . .
Cu1 Cu1 Cu2 107.63(8) 2_776 .
Cu3 Cu1 Cu2 57.21(5) . .
N1 Cu2 I2 111.9(2) . .
N1 Cu2 Cu4 145.2(2) . .
I2 Cu2 Cu4 61.44(5) . .
N1 Cu2 Cu3 137.7(2) . .
I2 Cu2 Cu3 110.35(6) . .
Cu4 Cu2 Cu3 59.32(6) . .
N1 Cu2 I1 106.2(2) . .
I2 Cu2 I1 107.20(5) . .
Cu4 Cu2 I1 108.24(6) . .
Cu3 Cu2 I1 63.12(5) . .
N1 Cu2 I4 100.8(2) . .
I2 Cu2 I4 113.40(6) . .
Cu4 Cu2 I4 58.97(4) . .
Cu3 Cu2 I4 58.73(5) . .
I1 Cu2 I4 117.07(6) . .
N1 Cu2 Cu1 151.4(2) . .
I2 Cu2 Cu1 59.04(4) . .
Cu4 Cu2 Cu1 58.33(5) . .
Cu3 Cu2 Cu1 60.56(6) . .
I1 Cu2 Cu1 57.96(5) . .
I4 Cu2 Cu1 107.65(6) . .
N2 Cu3 I3 113.6(2) . .
N2 Cu3 Cu4 159.5(3) . .
I3 Cu3 Cu4 64.03(5) . .
N2 Cu3 I4 108.0(3) . .
I3 Cu3 I4 114.55(7) . .
Cu4 Cu3 I4 59.59(5) . .
N2 Cu3 Cu2 132.1(3) . .
I3 Cu3 Cu2 112.91(6) . .
Cu4 Cu3 Cu2 59.11(5) . .
I4 Cu3 Cu2 60.75(5) . .
N2 Cu3 Cu1 139.4(3) . .
I3 Cu3 Cu1 59.51(4) . .
Cu4 Cu3 Cu1 58.86(5) . .
I4 Cu3 Cu1 110.58(6) . .
Cu2 Cu3 Cu1 62.23(5) . .
N2 Cu3 I1 95.5(3) . .
I3 Cu3 I1 108.99(6) . .
Cu4 Cu3 I1 104.50(6) . .
I4 Cu3 I1 114.69(6) . .
Cu2 Cu3 I1 58.50(5) . .
Cu1 Cu3 I1 57.12(4) . .
N3 Cu4 I4 115.2(2) . .
N3 Cu4 Cu2 152.6(3) . .
I4 Cu4 Cu2 61.87(5) . .
N3 Cu4 Cu3 143.6(3) . .
I4 Cu4 Cu3 60.40(5) . .
Cu2 Cu4 Cu3 61.57(6) . .
N3 Cu4 Cu1 129.0(2) . .
I4 Cu4 Cu1 115.21(6) . .
Cu2 Cu4 Cu1 64.71(6) . .
Cu3 Cu4 Cu1 63.49(5) . .
N3 Cu4 I2 104.3(2) . .
I4 Cu4 I2 113.76(6) . .
Cu2 Cu4 I2 58.96(5) . .
Cu3 Cu4 I2 110.17(6) . .
Cu1 Cu4 I2 60.44(5) . .
N3 Cu4 I3 98.0(3) . .
I4 Cu4 I3 108.89(6) . .
Cu2 Cu4 I3 108.76(6) . .
Cu3 Cu4 I3 56.54(5) . .
Cu1 Cu4 I3 58.76(5) . .
I2 Cu4 I3 115.75(6) . .
C12 O1 La1 139.4(6) . .
C12 O2 La1 151.3(7) . 2_565
C24 O3 La1 135.3(6) . 2_676
C24 O4 La1 148.1(6) . 1_566
C36 O5 La1 116.5(6) . 1_656
C36 O6 La1 172.6(7) . 2_766
La1 O7 H7A 125.5(17) . .
La1 O7 H7B 128.1(18) . .
H7A O7 H7B 106.4(18) . .
C1 N1 C5 118.2(8) . .
C1 N1 Cu2 120.0(7) . .
C5 N1 Cu2 121.8(6) . .
C17 N2 C13 114.5(9) . .
C17 N2 Cu3 118.4(7) . .
C13 N2 Cu3 126.8(6) . .
C29 N3 C25 115.9(9) . .
C29 N3 Cu4 124.3(7) . .
C25 N3 Cu4 119.3(7) . .
N1 C1 C2 122.6(9) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 120.2(9) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 117.6(9) . .
C2 C3 C6 121.8(9) . .
C4 C3 C6 120.6(8) . .
C5 C4 C3 119.0(9) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 122.5(9) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C7 C6 C11 115.6(8) . .
C7 C6 C3 122.5(7) . .
C11 C6 C3 121.9(7) . .
C8 C7 C6 122.1(7) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C7 C8 C9 119.8(7) . .
C7 C8 C12 120.9(7) . .
C9 C8 C12 119.3(8) . .
C10 C9 C8 119.7(8) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C11 C10 C9 119.6(8) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C6 123.2(8) . .
C10 C11 H11 118.4 . .
C6 C11 H11 118.4 . .
O2 C12 O1 125.8(7) . .
O2 C12 C8 118.6(7) . .
O1 C12 C8 115.5(7) . .
N2 C13 C14 125.5(9) . .
N2 C13 H13 117.2 . .
C14 C13 H13 117.2 . .
C13 C14 C15 119.8(9) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C16 115.1(9) . .
C14 C15 C18 124.0(8) . .
C16 C15 C18 120.8(8) . .
C17 C16 C15 120.1(10) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
N2 C17 C16 124.9(10) . .
N2 C17 H17 117.6 . .
C16 C17 H17 117.6 . .
C19 C18 C23 118.8(8) . .
C19 C18 C15 121.4(8) . .
C23 C18 C15 119.8(8) . .
C18 C19 C20 121.0(8) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
C21 C20 C19 119.2(8) . .
C21 C20 C24 119.2(8) . .
C19 C20 C24 121.6(8) . .
C20 C21 C22 120.4(9) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C23 C22 C21 118.7(9) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C22 C23 C18 121.9(9) . .
C22 C23 H23 119.1 . .
C18 C23 H23 119.1 . .
O4 C24 O3 123.0(9) . .
O4 C24 C20 119.4(9) . .
O3 C24 C20 117.7(8) . .
N3 C25 C26 124.1(9) . .
N3 C25 H25 117.9 . .
C26 C25 H25 117.9 . .
C25 C26 C27 119.7(9) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C28 C27 C26 114.0(9) . .
C28 C27 C30 124.0(8) . .
C26 C27 C30 122.0(9) . .
C29 C28 C27 122.0(9) . .
C29 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
N3 C29 C28 124.2(10) . .
N3 C29 H29 117.9 . .
C28 C29 H29 117.9 . .
C35 C30 C31 118.4(9) . .
C35 C30 C27 121.1(8) . .
C31 C30 C27 120.5(8) . .
C32 C31 C30 122.5(8) . .
C32 C31 H31 118.8 . .
C30 C31 H31 118.8 . .
C31 C32 C33 118.6(8) . .
C31 C32 C36 120.2(8) . .
C33 C32 C36 121.2(8) . .
C32 C33 C34 119.6(9) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 120.4(9) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C30 120.3(9) . .
C34 C35 H35 119.8 . .
C30 C35 H35 119.8 . .
O6 C36 O5 124.3(8) . .
O6 C36 C32 119.3(8) . .
O5 C36 C32 116.4(8) . .
C40 O9 C37 105.7(14) . .
C38 C37 O9 109.2(15) . .
C38 C37 H37A 109.8 . .
O9 C37 H37A 109.8 . .
C38 C37 H37B 109.8 . .
O9 C37 H37B 109.8 . .
H37A C37 H37B 108.3 . .
C37 C38 O10 107.4(15) . .
C37 C38 H38A 110.2 . .
O10 C38 H38A 110.2 . .
C37 C38 H38B 110.2 . .
O10 C38 H38B 110.2 . .
H38A C38 H38B 108.5 . .
C39 O10 C38 112.6(14) . .
O10 C39 C40 113.2(16) . .
O10 C39 H39A 108.9 . .
C40 C39 H39A 108.9 . .
O10 C39 H39B 108.9 . .
C40 C39 H39B 108.9 . .
H39A C39 H39B 107.8 . .
C39 C40 O9 113.7(16) . .
C39 C40 H40A 108.8 . .
O9 C40 H40A 108.8 . .
C39 C40 H40B 108.8 . .
O9 C40 H40B 108.8 . .
H40A C40 H40B 107.7 . .
C44 O11 C41 107(2) . .
C42 C41 O11 114(2) . .
C42 C41 H41A 108.9 . .
O11 C41 H41A 108.9 . .
C42 C41 H41B 108.9 . .
O11 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
C41 C42 O12 111(2) . .
C41 C42 H42A 109.3 . .
O12 C42 H42A 109.3 . .
C41 C42 H42B 109.3 . .
O12 C42 H42B 109.3 . .
H42A C42 H42B 108.0 . .
C43 O12 C42 123(2) . .
O12 C43 C44 116(2) . .
O12 C43 H43A 108.2 . .
C44 C43 H43A 108.2 . .
O12 C43 H43B 108.2 . .
C44 C43 H43B 108.2 . .
H43A C43 H43B 107.3 . .
C43 C44 O11 123(2) . .
C43 C44 H44A 106.6 . .
O11 C44 H44A 106.6 . .
C43 C44 H44B 106.6 . .
O11 C44 H44B 106.6 . .
H44A C44 H44B 106.5 . .
C52 O15 C49 105(2) . .
C50 C49 O15 117(3) . .
C50 C49 H49A 108.1 . .
O15 C49 H49A 108.1 . .
C50 C49 H49B 108.1 . .
O15 C49 H49B 108.1 . .
H49A C49 H49B 107.3 . .
C49 C50 O16 110(3) . .
C49 C50 H50A 109.7 . .
O16 C50 H50A 109.7 . .
C49 C50 H50B 109.7 . .
O16 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
C51 O16 C50 111(2) . .
C52 C51 O16 111(3) . .
C52 C51 H51A 109.4 . .
O16 C51 H51A 109.4 . .
C52 C51 H51B 109.4 . .
O16 C51 H51B 109.4 . .
H51A C51 H51B 108.0 . .
C51 C52 O15 112(3) . .
C51 C52 H52A 109.3 . .
O15 C52 H52A 109.3 . .
C51 C52 H52B 109.3 . .
O15 C52 H52B 109.3 . .
H52A C52 H52B 107.9 . .
C48 O8 C45 104.9(15) . .
C48 O8 La1 127.7(13) . .
C45 O8 La1 124.1(12) . .
C46 C45 O8 120(2) . .
C46 C45 H45A 107.3 . .
O8 C45 H45A 107.3 . .
C46 C45 H45B 107.3 . .
O8 C45 H45B 107.3 . .
H45A C45 H45B 106.9 . .
C45 C46 O13 112(2) . .
C45 C46 H46A 109.2 . .
O13 C46 H46A 109.2 . .
C45 C46 H46B 109.2 . .
O13 C46 H46B 109.2 . .
H46A C46 H46B 107.9 . .
C47 O13 C46 118.5(19) . .
O13 C47 C48 113(2) . .
O13 C47 H47A 108.9 . .
C48 C47 H47A 108.9 . .
O13 C47 H47B 108.9 . .
C48 C47 H47B 108.9 . .
H47A C47 H47B 107.7 . .
C47 C48 O8 115(2) . .
C47 C48 H48A 108.5 . .
O8 C48 H48A 108.5 . .
C47 C48 H48B 108.5 . .
O8 C48 H48B 108.5 . .
H48A C48 H48B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O6 2.440(6) 2_766
La1 O2 2.456(6) 2_565
La1 O4 2.458(6) 1_544
La1 O3 2.465(6) 2_676
La1 O1 2.468(5) .
La1 O5 2.495(6) 1_454
La1 O7 2.587(7) .
La1 O8 2.787(9) .
I1 Cu1 2.6936(15) 2_776
I1 Cu1 2.7044(16) .
I1 Cu2 2.7185(17) .
I1 Cu3 2.8439(18) .
I2 Cu2 2.6320(16) .
I2 Cu4 2.6982(15) .
I2 Cu1 2.7120(18) .
I3 Cu3 2.5731(17) .
I3 Cu1 2.6810(16) .
I3 Cu4 2.773(2) .
I4 Cu4 2.6443(15) .
I4 Cu3 2.6660(19) .
I4 Cu2 2.7215(15) .
Cu1 Cu4 2.6903(19) .
Cu1 I1 2.6936(15) 2_776
Cu1 Cu1 2.787(3) 2_776
Cu1 Cu3 2.8128(19) .
Cu1 Cu2 2.858(2) .
Cu2 N1 2.032(7) .
Cu2 Cu4 2.650(2) .
Cu2 Cu3 2.715(2) .
Cu3 N2 2.000(8) .
Cu3 Cu4 2.655(2) .
Cu4 N3 2.000(8) .
O1 C12 1.285(10) .
O2 C12 1.221(10) .
O2 La1 2.456(6) 2_565
O3 C24 1.281(11) .
O3 La1 2.465(6) 2_676
O4 C24 1.250(11) .
O4 La1 2.458(6) 1_566
O5 C36 1.256(11) .
O5 La1 2.495(6) 1_656
O6 C36 1.240(11) .
O6 La1 2.440(6) 2_766
O7 H7A 0.987(17) .
O7 H7B 0.974(16) .
N1 C1 1.324(12) .
N1 C5 1.336(12) .
N2 C17 1.328(13) .
N2 C13 1.337(12) .
N3 C29 1.318(12) .
N3 C25 1.322(13) .
C1 C2 1.390(13) .
C1 H1 0.9300 .
C2 C3 1.362(12) .
C2 H2 0.9300 .
C3 C4 1.397(13) .
C3 C6 1.470(12) .
C4 C5 1.393(13) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.406(11) .
C6 C11 1.409(12) .
C7 C8 1.386(11) .
C7 H7 0.9300 .
C8 C9 1.399(11) .
C8 C12 1.513(10) .
C9 C10 1.382(12) .
C9 H9 0.9300 .
C10 C11 1.375(13) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C13 C14 1.360(13) .
C13 H13 0.9300 .
C14 C15 1.393(13) .
C14 H14 0.9300 .
C15 C16 1.403(13) .
C15 C18 1.485(12) .
C16 C17 1.366(14) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.363(11) .
C18 C23 1.392(13) .
C19 C20 1.401(12) .
C19 H19 0.9300 .
C20 C21 1.366(13) .
C20 C24 1.470(12) .
C21 C22 1.411(13) .
C21 H21 0.9300 .
C22 C23 1.355(13) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 C26 1.391(15) .
C25 H25 0.9300 .
C26 C27 1.404(13) .
C26 H26 0.9300 .
C27 C28 1.386(13) .
C27 C30 1.468(13) .
C28 C29 1.356(14) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C35 1.382(13) .
C30 C31 1.403(12) .
C31 C32 1.373(12) .
C31 H31 0.9300 .
C32 C33 1.387(12) .
C32 C36 1.493(12) .
C33 C34 1.417(14) .
C33 H33 0.9300 .
C34 C35 1.377(15) .
C34 H34 0.9300 .
C35 H35 0.9300 .
O9 C40 1.427(13) .
O9 C37 1.458(13) .
C37 C38 1.424(14) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 O10 1.432(13) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
O10 C39 1.400(13) .
C39 C40 1.408(14) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
O11 C44 1.386(19) .
O11 C41 1.46(2) .
C41 C42 1.39(2) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 O12 1.393(19) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
O12 C43 1.343(19) .
C43 C44 1.36(2) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
O15 C52 1.40(2) .
O15 C49 1.46(2) .
C49 C50 1.38(2) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 O16 1.42(2) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
O16 C51 1.39(2) .
C51 C52 1.38(2) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
O8 C48 1.420(18) .
O8 C45 1.512(18) .
C45 C46 1.38(2) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 O13 1.427(19) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
O13 C47 1.391(19) .
C47 C48 1.40(2) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O8 0.987(17) 2.24(5) 3.046(11) 139(6) 2_565
O7 H7A O2 0.987(17) 2.32(3) 3.036(9) 128(2) .
O7 H7B O12 0.974(16) 1.82(3) 2.80(3) 175(7) .
