# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_FJ-25
_database_code_depnum_ccdc_archive 'CCDC 1417209'
_audit_update_record             
;
2015-08-06 deposited with the CCDC.
2015-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C150 H116 Cl2 Cu3 La6 N12 O56'
_chemical_formula_weight         4077.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P6322

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'

_cell_length_a                   13.0080(2)
_cell_length_b                   13.0080(2)
_cell_length_c                   50.2913(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7369.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8427
_cell_measurement_theta_min      3.5125
_cell_measurement_theta_max      74.4204

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1471
_exptl_crystal_size_min          0.0595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4021
_exptl_absorpt_coefficient_mu    14.746
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            18430
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         74.58
_reflns_number_total             4953
_reflns_number_gt                4678
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0831P)²+47.0956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(13)
_refine_ls_number_reflns         4953
_refine_ls_number_parameters     343
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1662
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.17956(4) -0.28538(4) -0.015396(11) 0.03303(16) Uani 1 1 d . . .
Cu1 Cu 0.3333 -0.3333 -0.2500 0.171(5) Uani 1 6 d S . .
Cu2 Cu 0.0000 0.0000 0.20003(6) 0.0650(9) Uani 1 3 d S . .
Cl1 Cl 0.0000 0.0000 0.2500 0.0247(7) Uani 1 6 d SU . .
Cl2 Cl -0.3333 -0.6667 -0.2500 0.180(9) Uani 1 6 d SD . .
C1 C 0.3560(12) -0.1393(12) -0.0657(3) 0.062(3) Uani 1 1 d . . .
C2 C 0.3066(19) -0.051(2) -0.1337(3) 0.101(7) Uani 1 1 d . . .
H2A H 0.2642 -0.0184 -0.1413 0.121 Uiso 1 1 calc R . .
C3 C 0.3057(17) -0.0638(16) -0.1060(3) 0.080(5) Uani 1 1 d . . .
H3A H 0.2620 -0.0406 -0.0955 0.096 Uiso 1 1 calc R . .
C4 C 0.3684(12) -0.1098(12) -0.0944(3) 0.062(3) Uani 1 1 d . . .
C5 C 0.4354(15) -0.1394(15) -0.1096(3) 0.078(4) Uani 1 1 d . . .
H5A H 0.4804 -0.1684 -0.1017 0.094 Uiso 1 1 calc R . .
C6 C 0.4368(18) -0.126(2) -0.1378(3) 0.098(6) Uani 1 1 d . . .
H6A H 0.4846 -0.1446 -0.1481 0.118 Uiso 1 1 calc R . .
C7 C 0.3694(15) -0.0860(17) -0.1499(3) 0.082(5) Uani 1 1 d . . .
C8 C 0.343(3) -0.071(3) -0.2326(4) 0.147(13) Uani 1 1 d . . .
H8A H 0.3245 -0.0745 -0.2515 0.176 Uiso 1 1 calc R . .
C9 C 0.340(9) 0.005(8) -0.2217(9) 0.19(4) Uani 0.50 1 d P . .
C9' C 0.257(6) -0.091(7) -0.2178(7) 0.15(3) Uani 0.50 1 d P . .
C10 C 0.378(4) 0.013(4) -0.1924(7) 0.086(9) Uani 0.50 1 d PU . .
C10' C 0.279(6) -0.072(6) -0.1911(11) 0.137(18) Uani 0.50 1 d PU . .
C11 C 0.3603(18) -0.082(2) -0.1788(3) 0.097(6) Uani 1 1 d U . .
C12 C 0.364(4) -0.167(3) -0.1941(5) 0.167(13) Uani 1 1 d U . .
H12A H 0.4431 -0.1519 -0.1915 0.200 Uiso 1 1 d R . .
C13 C 0.1200(9) -0.2964(9) 0.04323(18) 0.040(2) Uani 1 1 d . . .
C14 C 0.1062(11) -0.2829(11) 0.0726(2) 0.050(2) Uani 1 1 d . . .
C15 C 0.0144(11) -0.2708(14) 0.0820(2) 0.063(4) Uani 1 1 d . . .
H15A H -0.0431 -0.2742 0.0705 0.076 Uiso 1 1 calc R . .
C16 C 0.0078(14) -0.2530(15) 0.1097(2) 0.070(4) Uani 1 1 d . . .
H16A H -0.0529 -0.2418 0.1161 0.084 Uiso 1 1 calc R . .
C17 C 0.0877(14) -0.2522(15) 0.1269(2) 0.070(4) Uani 1 1 d . . .
C18 C 0.179(2) -0.264(2) 0.1170(3) 0.106(8) Uani 1 1 d . . .
H18A H 0.2375 -0.2589 0.1284 0.127 Uiso 1 1 calc R . .
C19 C 0.1852(18) -0.284(2) 0.0901(3) 0.099(7) Uani 1 1 d . . .
H19A H 0.2443 -0.2984 0.0840 0.119 Uiso 1 1 calc R . .
C20 C 0.0442(13) -0.1514(14) 0.1641(2) 0.067(4) Uani 1 1 d . . .
H20A H 0.0286 -0.1096 0.1512 0.081 Uiso 1 1 calc R . .
C21 C 0.0771(17) -0.2338(16) 0.1557(2) 0.077(5) Uani 1 1 d . . .
C22 C 0.098(2) -0.297(2) 0.1750(3) 0.109(8) Uani 1 1 d . . .
H22A H 0.1167 -0.3549 0.1704 0.131 Uiso 1 1 calc R . .
C23 C 0.090(3) -0.271(3) 0.2015(3) 0.143(12) Uani 1 1 d . . .
H23A H 0.1107 -0.3069 0.2149 0.171 Uiso 1 1 calc R . .
C24 C 0.053(2) -0.196(2) 0.2081(3) 0.100(7) Uani 1 1 d . . .
H24A H 0.0389 -0.1890 0.2259 0.120 Uiso 1 1 calc R . .
C49 C 0.2760(10) 0.0000 0.0000 0.037(3) Uani 1 2 d S . .
C50 C 0.3985(8) 0.0000 0.0000 0.031(2) Uani 1 2 d S . .
N1 N 0.345(2) -0.176(2) -0.2233(5) 0.151(8) Uiso 1 1 d . . .
N2 N 0.0341(12) -0.1298(12) 0.18990(19) 0.073(3) Uani 1 1 d . . .
O1 O 0.2670(8) -0.1443(8) -0.05354(18) 0.068(3) Uani 1 1 d . . .
O1W O 0.0000 0.0000 -0.1076(8) 0.182(16) Uiso 1 3 d S . .
H1WB H -0.0560 0.0082 -0.1013 0.219 Uiso 0.33 1 d PR . .
H1WC H 0.0502 0.0653 -0.1148 0.219 Uiso 0.33 1 d PR . .
O2W O -0.120(4) -0.119(4) -0.0571(7) 0.33(2) Uiso 1 1 d . . .
H2WC H -0.0792 -0.1363 -0.0468 0.395 Uiso 1 1 d R . .
H2WA H -0.1848 -0.1347 -0.0496 0.494 Uiso 1 1 d R . .
O2 O 0.4251(10) -0.1664(9) -0.05480(17) 0.072(3) Uani 1 1 d . . .
O3 O 0.0290(6) -0.3276(7) 0.02788(13) 0.0451(17) Uani 1 1 d . . .
O4 O 0.2153(6) -0.2815(7) 0.03492(13) 0.0472(17) Uani 1 1 d . . .
O6 O 0.1830(6) -0.0974(7) -0.00259(17) 0.0539(19) Uani 1 1 d . . .
O5 O 0.3902(6) -0.0993(6) -0.00250(15) 0.0418(15) Uani 1 1 d . . .
O7 O 0.3333 -0.3333 -0.0057(2) 0.037(2) Uani 1 3 d S . .
H7A H 0.3765 -0.2895 0.0069 0.055 Uiso 0.33 1 d PR . .
O8 O -0.3956(9) -0.7913(18) -0.2500 0.28(4) Uiso 0.67 2 d SPD . .
O9 O -0.3333 -0.6667 -0.2219(4) 0.74(14) Uiso 1 3 d SD . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O7 2.424(2) . ?
La1 O3 2.469(7) 12 ?
La1 O2 2.499(8) 3_545 ?
La1 O1 2.501(8) . ?
La1 O6 2.508(7) . ?
La1 O4 2.569(7) . ?
La1 O5 2.652(7) 3_545 ?
La1 O5 2.675(7) . ?
La1 O3 2.793(7) . ?
La1 C13 3.034(9) . ?
La1 La1 4.1126(8) 5_655 ?
La1 La1 4.1126(8) 3_545 ?
Cu1 N1 2.39(3) 7_554 ?
Cu1 N1 2.39(3) . ?
Cu1 N1 2.39(3) 11_654 ?
Cu1 N1 2.39(3) 3_545 ?
Cu1 N1 2.39(3) 5_655 ?
Cu1 N1 2.39(3) 9_544 ?
Cu2 N2 2.015(13) 5 ?
Cu2 N2 2.015(13) 3 ?
Cu2 N2 2.015(13) . ?
Cu2 Cl1 2.513(3) . ?
Cl1 Cu2 2.513(3) 7 ?
Cl2 O8 1.40(2) . ?
Cl2 O8 1.40(2) 3_445 ?
Cl2 O8 1.40(2) 5_545 ?
Cl2 O9 1.41(2) 7_444 ?
Cl2 O9 1.41(2) . ?
C1 O2 1.244(16) . ?
C1 O1 1.282(18) . ?
C1 C4 1.482(17) . ?
C2 C7 1.38(3) . ?
C2 C3 1.40(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.36(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.35(2) . ?
C5 C6 1.425(19) . ?
C5 H5A 0.9300 . ?
C6 C7 1.37(2) . ?
C6 H6A 0.9300 . ?
C7 C11 1.46(2) . ?
C8 C9 1.15(6) . ?
C8 C9' 1.26(7) . ?
C8 N1 1.46(4) . ?
C8 H8A 0.9800 . ?
C9 C9' 1.19(11) . ?
C9 C10 1.54(6) . ?
C9 C10' 1.79(8) . ?
C9' C10' 1.37(7) . ?
C10 C10' 1.21(7) . ?
C10 C11 1.33(4) . ?
C10' C11 1.29(6) . ?
C11 C12 1.37(4) . ?
C12 N1 1.48(3) . ?
C12 H12A 0.9599 . ?
C13 O4 1.228(12) . ?
C13 O3 1.297(12) . ?
C13 C14 1.507(13) . ?
C14 C19 1.361(18) . ?
C14 C15 1.366(16) . ?
C15 C16 1.421(16) . ?
C15 H15A 0.9300 . ?
C16 C17 1.35(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.36(2) . ?
C17 C21 1.487(16) . ?
C18 C19 1.385(19) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 N2 1.348(15) . ?
C20 C21 1.40(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.38(2) . ?
C22 C23 1.40(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.32(3) . ?
C23 H23A 0.9300 . ?
C24 N2 1.36(2) . ?
C24 H24A 0.9300 . ?
C49 O6 1.246(9) . ?
C49 O6 1.246(9) 8 ?
C49 C50 1.594(16) . ?
C50 O5 1.247(8) 8 ?
C50 O5 1.247(8) . ?
O1W H1WB 0.8498 . ?
O1W H1WC 0.8501 . ?
O2W H2WC 0.8501 . ?
O2W H2WA 0.8500 . ?
O2 La1 2.499(8) 5_655 ?
O3 La1 2.469(7) 12 ?
O5 La1 2.652(7) 5_655 ?
O7 La1 2.424(2) 5_655 ?
O7 La1 2.424(2) 3_545 ?
O7 H7A 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 La1 O3 148.0(2) . 12 ?
O7 La1 O2 78.2(3) . 3_545 ?
O3 La1 O2 81.2(3) 12 3_545 ?
O7 La1 O1 102.2(3) . . ?
O3 La1 O1 95.2(3) 12 . ?
O2 La1 O1 73.9(3) 3_545 . ?
O7 La1 O6 125.8(2) . . ?
O3 La1 O6 84.9(3) 12 . ?
O2 La1 O6 142.2(3) 3_545 . ?
O1 La1 O6 72.6(3) . . ?
O7 La1 O4 69.1(3) . . ?
O3 La1 O4 114.3(2) 12 . ?
O2 La1 O4 138.4(3) 3_545 . ?
O1 La1 O4 136.9(3) . . ?
O6 La1 O4 79.2(3) . . ?
O7 La1 O5 65.58(15) . 3_545 ?
O3 La1 O5 84.0(2) 12 3_545 ?
O2 La1 O5 67.9(3) 3_545 3_545 ?
O1 La1 O5 141.4(3) . 3_545 ?
O6 La1 O5 145.0(2) . 3_545 ?
O4 La1 O5 75.4(2) . 3_545 ?
O7 La1 O5 65.21(14) . . ?
O3 La1 O5 146.8(2) 12 . ?
O2 La1 O5 118.9(3) 3_545 . ?
O1 La1 O5 68.8(3) . . ?
O6 La1 O5 62.9(2) . . ?
O4 La1 O5 69.5(2) . . ?
O5 La1 O5 126.9(3) 3_545 . ?
O7 La1 O3 112.4(3) . . ?
O3 La1 O3 66.0(2) 12 . ?
O2 La1 O3 132.5(3) 3_545 . ?
O1 La1 O3 139.4(3) . . ?
O6 La1 O3 70.2(2) . . ?
O4 La1 O3 48.6(2) . . ?
O5 La1 O3 75.0(2) 3_545 . ?
O5 La1 O3 106.8(2) . . ?
O7 La1 C13 91.0(3) . . ?
O3 La1 C13 91.3(2) 12 . ?
O2 La1 C13 143.7(3) 3_545 . ?
O1 La1 C13 142.4(3) . . ?
O6 La1 C13 71.1(3) . . ?
O4 La1 C13 23.5(2) . . ?
O5 La1 C13 76.1(3) 3_545 . ?
O5 La1 C13 85.9(3) . . ?
O3 La1 C13 25.3(2) . . ?
O7 La1 La1 31.96(8) . 5_655 ?
O3 La1 La1 165.02(16) 12 5_655 ?
O2 La1 La1 85.4(2) 3_545 5_655 ?
O1 La1 La1 74.4(2) . 5_655 ?
O6 La1 La1 101.82(16) . 5_655 ?
O4 La1 La1 80.29(16) . 5_655 ?
O5 La1 La1 97.21(15) 3_545 5_655 ?
O5 La1 La1 39.25(14) . 5_655 ?
O3 La1 La1 128.80(14) . 5_655 ?
C13 La1 La1 103.51(19) . 5_655 ?
O7 La1 La1 31.96(8) . 3_545 ?
O3 La1 La1 116.26(19) 12 3_545 ?
O2 La1 La1 55.7(3) 3_545 3_545 ?
O1 La1 La1 111.8(3) . 3_545 ?
O6 La1 La1 156.98(18) . 3_545 ?
O4 La1 La1 83.50(18) . 3_545 ?
O5 La1 La1 39.66(15) 3_545 3_545 ?
O5 La1 La1 96.83(14) . 3_545 ?
O3 La1 La1 108.87(17) . 3_545 ?
C13 La1 La1 98.1(2) . 3_545 ?
La1 La1 La1 60.0 5_655 3_545 ?
N1 Cu1 N1 93.3(13) 7_554 . ?
N1 Cu1 N1 91.4(9) 7_554 11_654 ?
N1 Cu1 N1 84.3(13) . 11_654 ?
N1 Cu1 N1 84.3(13) 7_554 3_545 ?
N1 Cu1 N1 91.4(9) . 3_545 ?
N1 Cu1 N1 173.7(13) 11_654 3_545 ?
N1 Cu1 N1 173.7(13) 7_554 5_655 ?
N1 Cu1 N1 91.4(9) . 5_655 ?
N1 Cu1 N1 93.3(13) 11_654 5_655 ?
N1 Cu1 N1 91.4(9) 3_545 5_655 ?
N1 Cu1 N1 91.4(9) 7_554 9_544 ?
N1 Cu1 N1 173.7(13) . 9_544 ?
N1 Cu1 N1 91.4(9) 11_654 9_544 ?
N1 Cu1 N1 93.3(13) 3_545 9_544 ?
N1 Cu1 N1 84.3(13) 5_655 9_544 ?
N2 Cu2 N2 113.8(2) 5 3 ?
N2 Cu2 N2 113.8(2) 5 . ?
N2 Cu2 N2 113.8(2) 3 . ?
N2 Cu2 Cl1 104.6(3) 5 . ?
N2 Cu2 Cl1 104.6(3) 3 . ?
N2 Cu2 Cl1 104.6(3) . . ?
Cu2 Cl1 Cu2 180.0 . 7 ?
O8 Cl2 O8 120.000(5) . 3_445 ?
O8 Cl2 O8 120.000(5) . 5_545 ?
O8 Cl2 O8 120.0 3_445 5_545 ?
O8 Cl2 O9 90.000(2) . 7_444 ?
O8 Cl2 O9 90.000(2) 3_445 7_444 ?
O8 Cl2 O9 90.0 5_545 7_444 ?
O8 Cl2 O9 90.000(2) . . ?
O8 Cl2 O9 90.000(2) 3_445 . ?
O8 Cl2 O9 90.0 5_545 . ?
O9 Cl2 O9 180.000(6) 7_444 . ?
O2 C1 O1 122.6(12) . . ?
O2 C1 C4 120.1(14) . . ?
O1 C1 C4 117.1(12) . . ?
C7 C2 C3 121.2(16) . . ?
C7 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C4 C3 C2 120.4(17) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 119.7(13) . . ?
C5 C4 C1 118.7(13) . . ?
C3 C4 C1 121.4(15) . . ?
C4 C5 C6 119.9(15) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 121.3(19) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C6 C7 C2 117.2(15) . . ?
C6 C7 C11 122.6(19) . . ?
C2 C7 C11 120.2(16) . . ?
C9 C8 C9' 59(5) . . ?
C9 C8 N1 133(3) . . ?
C9' C8 N1 93(4) . . ?
C9 C8 H8A 112.9 . . ?
C9' C8 H8A 112.9 . . ?
N1 C8 H8A 112.9 . . ?
C8 C9 C9' 65(6) . . ?
C8 C9 C10 111(3) . . ?
C9' C9 C10 91(4) . . ?
C8 C9 C10' 97(5) . . ?
C9' C9 C10' 50(3) . . ?
C10 C9 C10' 42(2) . . ?
C9 C9' C8 56(4) . . ?
C9 C9' C10' 89(6) . . ?
C8 C9' C10' 117(6) . . ?
C10' C10 C11 61(4) . . ?
C10' C10 C9 80(5) . . ?
C11 C10 C9 122(4) . . ?
C10 C10' C11 64(4) . . ?
C10 C10' C9' 98(5) . . ?
C11 C10' C9' 125(6) . . ?
C10 C10' C9 58(5) . . ?
C11 C10' C9 108(5) . . ?
C9' C10' C9 42(5) . . ?
C10' C11 C12 99(3) . . ?
C10' C11 C10 55(3) . . ?
C12 C11 C10 113(2) . . ?
C10' C11 C7 125(3) . . ?
C12 C11 C7 120(2) . . ?
C10 C11 C7 125(3) . . ?
C11 C12 N1 124(3) . . ?
C11 C12 H12A 102.8 . . ?
N1 C12 H12A 105.5 . . ?
O4 C13 O3 122.6(8) . . ?
O4 C13 C14 119.0(9) . . ?
O3 C13 C14 118.4(9) . . ?
O4 C13 La1 56.5(5) . . ?
O3 C13 La1 66.9(5) . . ?
C14 C13 La1 171.3(8) . . ?
C19 C14 C15 119.0(11) . . ?
C19 C14 C13 120.0(11) . . ?
C15 C14 C13 121.1(10) . . ?
C14 C15 C16 119.1(12) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C17 C16 C15 121.4(13) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C16 C17 C18 118.4(12) . . ?
C16 C17 C21 119.6(14) . . ?
C18 C17 C21 122.0(13) . . ?
C17 C18 C19 120.9(14) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C14 C19 C18 121.0(13) . . ?
C14 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
N2 C20 C21 123.2(13) . . ?
N2 C20 H20A 118.4 . . ?
C21 C20 H20A 118.4 . . ?
C22 C21 C20 118.0(12) . . ?
C22 C21 C17 121.7(15) . . ?
C20 C21 C17 120.3(13) . . ?
C21 C22 C23 117.8(17) . . ?
C21 C22 H22A 121.1 . . ?
C23 C22 H22A 121.1 . . ?
C24 C23 C22 121.0(18) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C23 C24 N2 123.1(14) . . ?
C23 C24 H24A 118.5 . . ?
N2 C24 H24A 118.5 . . ?
O6 C49 O6 124.9(13) . 8 ?
O6 C49 C50 117.5(6) . . ?
O6 C49 C50 117.5(6) 8 . ?
O5 C50 O5 129.0(10) 8 . ?
O5 C50 C49 115.5(5) 8 . ?
O5 C50 C49 115.5(5) . . ?
C8 N1 C12 109(2) . . ?
C8 N1 Cu1 126.8(18) . . ?
C12 N1 Cu1 124(2) . . ?
C20 N2 C24 116.6(14) . . ?
C20 N2 Cu2 120.2(10) . . ?
C24 N2 Cu2 123.2(9) . . ?
C1 O1 La1 118.0(8) . . ?
H1WB O1W H1WC 108.2 . . ?
H2WC O2W H2WA 109.8 . . ?
C1 O2 La1 152.5(9) . 5_655 ?
C13 O3 La1 151.5(7) . 12 ?
C13 O3 La1 87.8(5) . . ?
La1 O3 La1 110.7(2) 12 . ?
C13 O4 La1 100.0(6) . . ?
C49 O6 La1 123.6(7) . . ?
C50 O5 La1 136.2(6) . 5_655 ?
C50 O5 La1 118.8(6) . . ?
La1 O5 La1 101.1(2) 5_655 . ?
La1 O7 La1 116.09(16) . 5_655 ?
La1 O7 La1 116.09(16) . 3_545 ?
La1 O7 La1 116.09(16) 5_655 3_545 ?
La1 O7 H7A 109.2 . . ?
La1 O7 H7A 61.1 5_655 . ?
La1 O7 H7A 127.1 3_545 . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        74.58
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         4.590
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.165
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FJ-26
_database_code_depnum_ccdc_archive 'CCDC 1417210'
_audit_update_record             
;
2015-08-06 deposited with the CCDC.
2015-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C150 H101 Br3 Cu4 La6 N12 O39'
_chemical_formula_weight         4022.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           TRIGONAL
_symmetry_space_group_name_H-M   P-3c1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   13.0109(3)
_cell_length_b                   13.0109(3)
_cell_length_c                   51.3152(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7523.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5969
_cell_measurement_theta_min      3.8960
_cell_measurement_theta_max      74.5780

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3920
_exptl_absorpt_coefficient_mu    15.062
_exptl_absorpt_correction_T_min  0.38790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15938
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         68.50
_reflns_number_total             4512
_reflns_number_gt                4060
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1349P)²+393.1186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4512
_refine_ls_number_parameters     323
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_ref         0.2622
_refine_ls_wR_factor_gt          0.2553
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.46556(6) 0.17980(6) 0.235657(12) 0.0106(3) Uani 1 1 d . . .
Cu1 Cu 0.6667 0.3333 0.01725(9) 0.0608(16) Uani 1 3 d S . .
Cu2 Cu 0.0000 0.0000 0.44702(7) 0.0357(10) Uani 1 3 d S . .
Br1 Br 0.6667 0.3333 -0.03225(4) 0.0235(5) Uani 1 3 d SU . .
Br2 Br 0.0000 0.0000 0.5000 0.0076(6) Uiso 1 6 d S . .
C1 C 0.6472(14) 0.1393(14) 0.1868(3) 0.025(3) Uani 1 1 d . . .
C2 C 0.562(2) 0.1292(17) 0.1160(3) 0.040(4) Uani 1 1 d . . .
H2A H 0.5196 0.1543 0.1058 0.047 Uiso 1 1 calc R . .
C3 C 0.5639(16) 0.1418(15) 0.1428(3) 0.032(4) Uani 1 1 d . . .
H3A H 0.5224 0.1748 0.1506 0.038 Uiso 1 1 calc R . .
C4 C 0.6278(13) 0.1053(14) 0.1580(3) 0.021(3) Uani 1 1 d . . .
C5 C 0.6846(16) 0.0511(17) 0.1466(3) 0.034(4) Uani 1 1 d . . .
H5A H 0.7250 0.0239 0.1568 0.041 Uiso 1 1 calc R . .
C6 C 0.6812(17) 0.0374(16) 0.1197(3) 0.034(4) Uani 1 1 d . . .
H6A H 0.7183 -0.0002 0.1120 0.040 Uiso 1 1 calc R . .
C7 C 0.6226(16) 0.0794(15) 0.1042(3) 0.033(4) Uani 1 1 d . . .
C8 C 0.624(3) 0.156(2) 0.0602(4) 0.070(8) Uani 1 1 d . . .
H8A H 0.6032 0.2050 0.0689 0.084 Uiso 1 1 calc R . .
C9 C 0.6319(19) 0.077(2) 0.0750(3) 0.045(5) Uani 1 1 d . . .
C10 C 0.643(4) -0.004(3) 0.0612(4) 0.097(13) Uani 1 1 d . . .
H10A H 0.6487 -0.0638 0.0700 0.116 Uiso 1 1 calc R . .
C11 C 0.647(3) -0.002(3) 0.0344(5) 0.075(7) Uani 1 1 d U . .
H11A H 0.6470 -0.0631 0.0248 0.090 Uiso 1 1 calc R . .
C12 C 0.652(4) 0.096(3) 0.0224(4) 0.105(14) Uani 1 1 d . . .
H12A H 0.6625 0.1030 0.0045 0.126 Uiso 1 1 calc R . .
C13 C 0.4143(12) 0.1148(12) 0.2933(2) 0.015(3) Uani 1 1 d U . .
C14 C 0.4407(18) 0.1637(19) 0.3655(3) 0.045(5) Uani 1 1 d . . .
H14A H 0.4964 0.2160 0.3773 0.054 Uiso 1 1 calc R . .
C15 C 0.4690(15) 0.1775(17) 0.3393(3) 0.037(4) Uani 1 1 d . . .
H15A H 0.5427 0.2378 0.3337 0.045 Uiso 1 1 calc R . .
C16 C 0.3866(15) 0.1007(14) 0.3215(3) 0.024(3) Uani 1 1 d . . .
C17 C 0.2781(16) 0.0091(15) 0.3303(3) 0.033(4) Uani 1 1 d . . .
H17A H 0.2230 -0.0456 0.3187 0.040 Uiso 1 1 calc R . .
C18 C 0.2539(16) 0.0010(16) 0.3567(3) 0.036(4) Uani 1 1 d . . .
H18A H 0.1802 -0.0580 0.3626 0.043 Uiso 1 1 calc R . .
C19 C 0.3352(15) 0.0774(15) 0.3745(3) 0.028(3) Uani 1 1 d . . .
C20 C 0.239(2) 0.023(2) 0.4537(3) 0.049(5) Uani 1 1 d . . .
H20A H 0.2180 0.0076 0.4712 0.058 Uiso 1 1 calc R . .
C21 C 0.353(2) 0.053(2) 0.4470(3) 0.055(6) Uani 1 1 d . . .
H21A H 0.4063 0.0596 0.4597 0.066 Uiso 1 1 calc R . .
C22 C 0.388(2) 0.075(2) 0.4211(4) 0.047(5) Uani 1 1 d . . .
H22A H 0.4660 0.0995 0.4163 0.056 Uiso 1 1 calc R . .
C23 C 0.3042(18) 0.0602(16) 0.4026(3) 0.036(4) Uani 1 1 d . . .
C24 C 0.1931(16) 0.0317(16) 0.4111(3) 0.033(4) Uani 1 1 d . . .
H24A H 0.1378 0.0238 0.3986 0.040 Uiso 1 1 calc R . .
C25 C 0.3959(14) 0.3959(14) 0.2500 0.014(4) Uani 1 2 d SU . .
C26 C 0.2757(14) 0.2757(14) 0.2500 0.015(4) Uani 1 2 d SU . .
N1 N 0.642(2) 0.1768(19) 0.0347(3) 0.065(6) Uani 1 1 d . . .
N2 N 0.1573(14) 0.0139(15) 0.4366(2) 0.036(3) Uani 1 1 d . . .
O1 O 0.5773(11) 0.1662(11) 0.1972(2) 0.034(3) Uani 1 1 d . . .
O1W O 0.0000 0.0000 0.3536(13) 0.072(17) Uiso 0.50 3 d SP . .
O2 O 0.7333(9) 0.1412(10) 0.19792(19) 0.025(2) Uani 1 1 d . . .
O3 O 0.4956(10) 0.2123(9) 0.28512(19) 0.026(2) Uani 1 1 d . . .
O4 O 0.3560(10) 0.0278(9) 0.27722(18) 0.023(2) Uani 1 1 d . . .
O5 O 0.2805(9) 0.1806(8) 0.2485(2) 0.025(2) Uani 1 1 d . . .
O6 O 0.4891(8) 0.3901(9) 0.24834(19) 0.019(2) Uani 1 1 d . . .
O7 O 0.6667 0.3333 0.2459(3) 0.016(3) Uani 1 3 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La O7 2.426(3) . ?
La O4 2.470(10) 5 ?
La O5 2.501(10) . ?
La O1 2.510(10) . ?
La O2 2.538(9) 3_665 ?
La O3 2.571(10) . ?
La O6 2.651(10) 2_655 ?
La O6 2.676(10) . ?
La O4 2.770(9) . ?
La C13 3.056(12) . ?
La La 4.1025(12) 2_655 ?
La La 4.1025(12) 3_665 ?
Cu1 N1 2.10(2) 2_655 ?
Cu1 N1 2.10(2) . ?
Cu1 N1 2.10(2) 3_665 ?
Cu1 Br1 2.540(5) . ?
Cu2 N2 2.034(15) 3 ?
Cu2 N2 2.034(15) . ?
Cu2 N2 2.034(15) 2 ?
Cu2 Br2 2.719(4) . ?
Br2 Cu2 2.719(4) 7_556 ?
C1 O2 1.246(19) . ?
C1 O1 1.247(19) . ?
C1 C4 1.526(18) . ?
C2 C3 1.38(2) . ?
C2 C7 1.39(3) . ?
C3 C4 1.39(2) . ?
C4 C5 1.38(2) . ?
C5 C6 1.39(2) . ?
C6 C7 1.39(3) . ?
C7 C9 1.508(19) . ?
C8 C9 1.31(3) . ?
C8 N1 1.33(3) . ?
C9 C10 1.35(3) . ?
C10 C11 1.38(3) . ?
C11 C12 1.39(4) . ?
C12 N1 1.29(3) . ?
C13 O3 1.249(17) . ?
C13 O4 1.295(17) . ?
C13 C16 1.480(19) . ?
C14 C19 1.35(3) . ?
C14 C15 1.38(2) . ?
C15 C16 1.38(2) . ?
C16 C17 1.39(2) . ?
C17 C18 1.38(2) . ?
C18 C19 1.37(2) . ?
C19 C23 1.48(2) . ?
C20 N2 1.35(2) . ?
C20 C21 1.37(3) . ?
C21 C22 1.39(3) . ?
C22 C23 1.38(3) . ?
C23 C24 1.37(3) . ?
C24 N2 1.36(2) . ?
C25 O6 1.256(13) . ?
C25 O6 1.256(13) 4 ?
C25 C26 1.56(3) . ?
C26 O5 1.272(12) . ?
C26 O5 1.272(12) 4 ?
O2 La 2.538(9) 2_655 ?
O4 La 2.470(10) 5 ?
O6 La 2.651(10) 3_665 ?
O7 La 2.426(3) 2_655 ?
O7 La 2.426(3) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 La O4 148.3(3) . 5 ?
O7 La O5 125.7(3) . . ?
O4 La O5 84.5(4) 5 . ?
O7 La O1 78.7(4) . . ?
O4 La O1 80.8(4) 5 . ?
O5 La O1 143.1(4) . . ?
O7 La O2 103.6(4) . 3_665 ?
O4 La O2 94.0(3) 5 3_665 ?
O5 La O2 72.5(4) . 3_665 ?
O1 La O2 75.0(4) . 3_665 ?
O7 La O3 68.8(4) . . ?
O4 La O3 114.3(3) 5 . ?
O5 La O3 78.9(4) . . ?
O1 La O3 137.9(4) . . ?
O2 La O3 137.3(4) 3_665 . ?
O7 La O6 65.6(2) . 2_655 ?
O4 La O6 84.3(3) 5 2_655 ?
O5 La O6 144.2(3) . 2_655 ?
O1 La O6 67.4(3) . 2_655 ?
O2 La O6 142.2(3) 3_665 2_655 ?
O3 La O6 75.1(3) . 2_655 ?
O7 La O6 65.2(2) . . ?
O4 La O6 146.5(3) 5 . ?
O5 La O6 63.3(3) . . ?
O1 La O6 119.3(3) . . ?
O2 La O6 68.8(3) 3_665 . ?
O3 La O6 70.2(3) . . ?
O6 La O6 127.1(4) 2_655 . ?
O7 La O4 112.3(4) . . ?
O4 La O4 66.0(4) 5 . ?
O5 La O4 69.4(3) . . ?
O1 La O4 131.7(3) . . ?
O2 La O4 138.1(3) 3_665 . ?
O3 La O4 48.6(3) . . ?
O6 La O4 75.0(3) 2_655 . ?
O6 La O4 107.3(3) . . ?
O7 La C13 90.9(4) . . ?
O4 La C13 91.0(3) 5 . ?
O5 La C13 70.7(4) . . ?
O1 La C13 142.7(4) . . ?
O2 La C13 142.1(4) 3_665 . ?
O3 La C13 23.7(3) . . ?
O6 La C13 75.7(3) 2_655 . ?
O6 La C13 86.9(3) . . ?
O4 La C13 25.1(3) . . ?
O7 La La 32.27(13) . 2_655 ?
O4 La La 116.4(3) 5 2_655 ?
O5 La La 157.2(2) . 2_655 ?
O1 La La 55.2(3) . 2_655 ?
O2 La La 112.6(3) 3_665 2_655 ?
O3 La La 83.8(2) . 2_655 ?
O6 La La 39.9(2) 2_655 2_655 ?
O6 La La 97.0(2) . 2_655 ?
O4 La La 109.3(2) . 2_655 ?
C13 La La 98.4(2) . 2_655 ?
O7 La La 32.27(13) . 3_665 ?
O4 La La 164.3(2) 5 3_665 ?
O5 La La 102.4(2) . 3_665 ?
O1 La La 85.4(3) . 3_665 ?
O2 La La 75.0(2) 3_665 3_665 ?
O3 La La 81.1(2) . 3_665 ?
O6 La La 97.4(2) 2_655 3_665 ?
O6 La La 39.4(2) . 3_665 ?
O4 La La 129.6(2) . 3_665 ?
C13 La La 104.6(3) . 3_665 ?
La La La 60.0 2_655 3_665 ?
N1 Cu1 N1 103.1(6) 2_655 . ?
N1 Cu1 N1 103.1(6) 2_655 3_665 ?
N1 Cu1 N1 103.1(6) . 3_665 ?
N1 Cu1 Br1 115.3(5) 2_655 . ?
N1 Cu1 Br1 115.3(5) . . ?
N1 Cu1 Br1 115.3(5) 3_665 . ?
N2 Cu2 N2 113.3(3) 3 . ?
N2 Cu2 N2 113.3(3) 3 2 ?
N2 Cu2 N2 113.3(3) . 2 ?
N2 Cu2 Br2 105.3(4) 3 . ?
N2 Cu2 Br2 105.3(4) . . ?
N2 Cu2 Br2 105.3(4) 2 . ?
Cu2 Br2 Cu2 180.000(1) 7_556 . ?
O2 C1 O1 124.9(13) . . ?
O2 C1 C4 117.9(13) . . ?
O1 C1 C4 117.2(14) . . ?
C3 C2 C7 120.6(17) . . ?
C2 C3 C4 119.8(16) . . ?
C5 C4 C3 120.1(13) . . ?
C5 C4 C1 120.3(14) . . ?
C3 C4 C1 119.1(13) . . ?
C4 C5 C6 119.7(16) . . ?
C7 C6 C5 120.4(16) . . ?
C2 C7 C6 119.3(14) . . ?
C2 C7 C9 120.8(17) . . ?
C6 C7 C9 119.9(17) . . ?
C9 C8 N1 131(2) . . ?
C8 C9 C10 112.9(18) . . ?
C8 C9 C7 122(2) . . ?
C10 C9 C7 125(2) . . ?
C9 C10 C11 122(2) . . ?
C10 C11 C12 116(2) . . ?
N1 C12 C11 124(2) . . ?
O3 C13 O4 120.2(11) . . ?
O3 C13 C16 118.9(12) . . ?
O4 C13 C16 120.9(12) . . ?
O3 C13 La 55.8(7) . . ?
O4 C13 La 65.0(7) . . ?
C16 C13 La 170.4(10) . . ?
C19 C14 C15 122.4(16) . . ?
C14 C15 C16 119.3(16) . . ?
C15 C16 C17 119.4(14) . . ?
C15 C16 C13 120.2(14) . . ?
C17 C16 C13 120.3(14) . . ?
C18 C17 C16 118.7(15) . . ?
C19 C18 C17 122.2(16) . . ?
C14 C19 C18 118.0(14) . . ?
C14 C19 C23 123.1(16) . . ?
C18 C19 C23 118.9(16) . . ?
N2 C20 C21 123.7(16) . . ?
C20 C21 C22 120.1(18) . . ?
C23 C22 C21 117.9(19) . . ?
C24 C23 C22 118.1(15) . . ?
C24 C23 C19 121.4(16) . . ?
C22 C23 C19 120.5(17) . . ?
N2 C24 C23 125.1(16) . . ?
O6 C25 O6 126.1(18) . 4 ?
O6 C25 C26 116.9(9) . . ?
O6 C25 C26 116.9(9) 4 . ?
O5 C26 O5 124.9(18) . 4 ?
O5 C26 C25 117.5(9) . . ?
O5 C26 C25 117.5(9) 4 . ?
C12 N1 C8 113(2) . . ?
C12 N1 Cu1 123.8(15) . . ?
C8 N1 Cu1 123.0(17) . . ?
C20 N2 C24 115.0(16) . . ?
C20 N2 Cu2 123.7(12) . . ?
C24 N2 Cu2 120.6(12) . . ?
C1 O1 La 152.4(10) . . ?
C1 O2 La 115.3(9) . 2_655 ?
C13 O3 La 100.5(8) . . ?
C13 O4 La 149.4(9) . 5 ?
C13 O4 La 89.9(7) . . ?
La O4 La 110.6(3) 5 . ?
C26 O5 La 122.4(10) . . ?
C25 O6 La 137.1(10) . 3_665 ?
C25 O6 La 117.2(10) . . ?
La O6 La 100.7(3) 3_665 . ?
La O7 La 115.5(3) 2_655 . ?
La O7 La 115.5(3) 2_655 3_665 ?
La O7 La 115.5(3) . 3_665 ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        68.50
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         11.105
_refine_diff_density_min         -5.616
_refine_diff_density_rms         0.363
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FJ-27
_database_code_depnum_ccdc_archive 'CCDC 1417211'
_audit_update_record             
;
2015-08-06 deposited with the CCDC.
2015-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C150 H101 Cu4 I3 La6 N12 O39'
_chemical_formula_weight         4163.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   P-3c1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'

_cell_length_a                   13.0142(3)
_cell_length_b                   13.0142(3)
_cell_length_c                   51.3233(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7528.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5737
_cell_measurement_theta_min      3.8920
_cell_measurement_theta_max      74.4690

_exptl_crystal_description       HEXAGONAL
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4027
_exptl_absorpt_coefficient_mu    18.950
_exptl_absorpt_correction_T_min  0.13141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15778
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         68.46
_reflns_number_total             4596
_reflns_number_gt                4020
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1433P)²+226.4572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4596
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0955
_refine_ls_wR_factor_ref         0.2509
_refine_ls_wR_factor_gt          0.2446
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La' La 0.467(3) 0.185(3) 0.2354(7) 0.109(18) Uiso 0.10 1 d P . .
La1 La 0.46567(9) 0.17974(9) 0.235630(18) 0.0086(3) Uani 0.90 1 d P . .
Cu1 Cu 0.6667 0.3333 0.01721(8) 0.0626(15) Uani 1 3 d S . .
Cu2 Cu 0.0000 0.0000 0.44711(6) 0.0379(10) Uani 1 3 d S . .
I1 I 0.6667 0.3333 -0.03229(3) 0.0619(7) Uani 1 3 d S . .
I2 I 0.0000 0.0000 0.5000 0.0420(7) Uani 1 6 d S . .
C1 C 0.6484(13) 0.1402(12) 0.1868(2) 0.028(3) Uani 1 1 d . . .
C2 C 0.5631(15) 0.1292(14) 0.1161(3) 0.035(3) Uani 1 1 d . . .
H2A H 0.5203 0.1543 0.1061 0.043 Uiso 1 1 calc R . .
C3 C 0.5660(14) 0.1421(13) 0.1426(3) 0.032(3) Uani 1 1 d . . .
H3A H 0.5246 0.1753 0.1503 0.038 Uiso 1 1 calc R . .
C4 C 0.6292(12) 0.1068(12) 0.1583(2) 0.027(3) Uani 1 1 d . . .
C5 C 0.6855(14) 0.0515(14) 0.1463(3) 0.034(3) Uani 1 1 d . . .
H5A H 0.7263 0.0243 0.1564 0.041 Uiso 1 1 calc R . .
C6 C 0.6809(14) 0.0371(14) 0.1197(3) 0.037(4) Uani 1 1 d . . .
H6A H 0.7171 -0.0016 0.1121 0.045 Uiso 1 1 calc R . .
C7 C 0.6235(14) 0.0790(14) 0.1042(3) 0.034(3) Uani 1 1 d . . .
C8 C 0.628(2) 0.163(2) 0.0606(3) 0.070(7) Uani 1 1 d . . .
H8A H 0.6136 0.2177 0.0694 0.084 Uiso 1 1 calc R . .
C9 C 0.6314(15) 0.0764(14) 0.0752(3) 0.040(4) Uani 1 1 d . . .
C10 C 0.641(3) -0.008(3) 0.0615(4) 0.096(10) Uani 1 1 d . . .
H10A H 0.6398 -0.0711 0.0701 0.115 Uiso 1 1 calc R . .
C11 C 0.652(4) 0.003(3) 0.0345(4) 0.127(15) Uani 1 1 d . . .
H11A H 0.6568 -0.0552 0.0248 0.152 Uiso 1 1 calc R . .
C12 C 0.656(3) 0.098(2) 0.0222(3) 0.084(8) Uani 1 1 d . . .
H12A H 0.6694 0.1071 0.0044 0.101 Uiso 1 1 calc R . .
C13 C 0.4149(10) 0.1154(10) 0.2932(2) 0.016(2) Uani 1 1 d . . .
C14 C 0.4424(14) 0.1660(15) 0.3653(3) 0.043(4) Uani 1 1 d . . .
H14A H 0.4985 0.2190 0.3770 0.051 Uiso 1 1 calc R . .
C15 C 0.4677(14) 0.1774(15) 0.3392(3) 0.042(4) Uani 1 1 d . . .
H15A H 0.5403 0.2392 0.3335 0.050 Uiso 1 1 calc R . .
C16 C 0.3881(12) 0.0993(12) 0.3211(2) 0.023(3) Uani 1 1 d . . .
C17 C 0.2790(14) 0.0091(13) 0.3303(3) 0.037(4) Uani 1 1 d . . .
H17A H 0.2235 -0.0447 0.3186 0.044 Uiso 1 1 calc R . .
C18 C 0.2526(15) -0.0012(14) 0.3564(3) 0.042(4) Uani 1 1 d . . .
H18A H 0.1790 -0.0610 0.3621 0.051 Uiso 1 1 calc R . .
C19 C 0.3351(14) 0.0773(13) 0.3745(2) 0.032(3) Uani 1 1 d . . .
C20 C 0.2387(18) 0.023(2) 0.4536(3) 0.055(5) Uani 1 1 d . . .
H20A H 0.2165 0.0082 0.4710 0.066 Uiso 1 1 calc R . .
C21 C 0.3531(18) 0.053(2) 0.4471(3) 0.060(6) Uani 1 1 d . . .
H21A H 0.4067 0.0596 0.4599 0.072 Uiso 1 1 calc R . .
C22 C 0.3866(18) 0.0728(18) 0.4214(3) 0.050(4) Uani 1 1 d . . .
H22A H 0.4636 0.0938 0.4166 0.059 Uiso 1 1 calc R . .
C23 C 0.3052(15) 0.0614(14) 0.4026(2) 0.036(4) Uani 1 1 d . . .
C24 C 0.1915(14) 0.0324(14) 0.4111(3) 0.034(3) Uani 1 1 d . . .
H24A H 0.1364 0.0257 0.3987 0.041 Uiso 1 1 calc R . .
C25 C 0.3966(13) 0.3966(13) 0.2500 0.014(3) Uani 1 2 d S . .
C26 C 0.2747(11) 0.2747(11) 0.2500 0.015(3) Uani 1 2 d S . .
N1 N 0.6425(18) 0.1757(16) 0.0347(3) 0.066(5) Uani 1 1 d . . .
N2 N 0.1576(13) 0.0136(13) 0.4363(2) 0.039(3) Uani 1 1 d . . .
O1 O 0.5767(10) 0.1658(9) 0.19731(17) 0.037(2) Uani 1 1 d . . .
O1W O 0.0000 0.0000 0.3536(9) 0.059(11) Uiso 0.50 3 d SP . .
O2 O 0.7346(8) 0.1424(9) 0.19779(16) 0.031(2) Uani 1 1 d . . .
O3 O 0.4942(8) 0.2117(8) 0.28499(17) 0.028(2) Uani 1 1 d . . .
O4 O 0.3579(9) 0.0290(8) 0.27703(16) 0.027(2) Uani 1 1 d . . .
O5 O 0.2809(7) 0.1803(7) 0.2482(2) 0.029(2) Uani 1 1 d . . .
O6 O 0.4880(7) 0.3904(7) 0.24813(16) 0.0198(18) Uani 1 1 d . . .
O7 O 0.6667 0.3333 0.2458(3) 0.021(3) Uani 1 3 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La' O7 2.40(4) . ?
La' O5 2.48(4) . ?
La' O2 2.50(4) 3_665 ?
La' O1 2.50(4) . ?
La' O4 2.52(4) 6 ?
La' O3 2.57(4) . ?
La' O6 2.64(4) . ?
La' O6 2.69(4) 2_655 ?
La' O4 2.79(4) . ?
La' La' 4.05(6) 3_665 ?
La' La' 4.05(6) 2_655 ?
La' La1 4.05(4) 3_665 ?
La1 O7 2.425(3) . ?
La1 O4 2.477(9) 6 ?
La1 O5 2.494(9) . ?
La1 O1 2.500(9) . ?
La1 O2 2.534(9) 3_665 ?
La1 O3 2.564(8) . ?
La1 O6 2.658(8) 2_655 ?
La1 O6 2.686(9) . ?
La1 O4 2.753(9) . ?
La1 La' 4.05(4) 2_655 ?
La1 La' 4.10(4) 3_665 ?
La1 La1 4.1022(18) 3_665 ?
Cu1 N1 2.114(17) . ?
Cu1 N1 2.114(18) 2_655 ?
Cu1 N1 2.114(17) 3_665 ?
Cu1 I1 2.540(4) . ?
Cu2 N2 2.045(14) 3 ?
Cu2 N2 2.045(14) 2 ?
Cu2 N2 2.045(14) . ?
Cu2 I2 2.715(3) . ?
I2 Cu2 2.715(3) 7_556 ?
C1 O2 1.243(18) . ?
C1 O1 1.259(18) . ?
C1 C4 1.512(17) . ?
C2 C3 1.368(19) . ?
C2 C7 1.39(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.40(2) . ?
C5 C6 1.374(19) . ?
C5 H5A 0.9300 . ?
C6 C7 1.38(2) . ?
C6 H6A 0.9300 . ?
C7 C9 1.495(18) . ?
C8 N1 1.34(2) . ?
C8 C9 1.38(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.35(3) . ?
C10 C11 1.39(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.37(3) . ?
C11 H11A 0.9300 . ?
C12 N1 1.28(3) . ?
C12 H12A 0.9300 . ?
C13 O3 1.233(16) . ?
C13 O4 1.291(14) . ?
C13 C16 1.463(17) . ?
C14 C15 1.37(2) . ?
C14 C19 1.38(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.386(19) . ?
C15 H15A 0.9300 . ?
C16 C17 1.40(2) . ?
C17 C18 1.372(19) . ?
C17 H17A 0.9300 . ?
C18 C19 1.40(2) . ?
C18 H18A 0.9300 . ?
C19 C23 1.480(18) . ?
C20 N2 1.34(2) . ?
C20 C21 1.38(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.37(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.39(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.40(2) . ?
C24 N2 1.350(18) . ?
C24 H24A 0.9300 . ?
C25 O6 1.236(11) . ?
C25 O6 1.236(11) 4 ?
C25 C26 1.59(2) . ?
C26 O5 1.274(11) . ?
C26 O5 1.274(11) 4 ?
O2 La' 2.50(4) 2_655 ?
O2 La1 2.534(9) 2_655 ?
O4 La1 2.477(9) 6 ?
O4 La' 2.52(4) 6 ?
O6 La1 2.658(8) 3_665 ?
O6 La' 2.69(4) 3_665 ?
O7 La' 2.40(4) 2_655 ?
O7 La' 2.40(4) 3_665 ?
O7 La1 2.425(3) 2_655 ?
O7 La1 2.425(3) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 La' O5 127.6(15) . . ?
O7 La' O2 105.6(14) . 3_665 ?
O5 La' O2 73.2(11) . 3_665 ?
O7 La' O1 79.2(11) . . ?
O5 La' O1 143.3(16) . . ?
O2 La' O1 75.4(10) 3_665 . ?
O7 La' O4 146.4(16) . 6 ?
O5 La' O4 83.8(11) . 6 ?
O2 La' O4 93.9(12) 3_665 6 ?
O1 La' O4 79.7(11) . 6 ?
O7 La' O3 69.5(10) . . ?
O5 La' O3 78.8(10) . . ?
O2 La' O3 139.3(16) 3_665 . ?
O1 La' O3 137.8(15) . . ?
O4 La' O3 112.1(14) 6 . ?
O7 La' O6 66.7(9) . . ?
O5 La' O6 64.0(9) . . ?
O2 La' O6 70.1(10) 3_665 . ?
O1 La' O6 121.2(14) . . ?
O4 La' O6 146.8(16) 6 . ?
O3 La' O6 71.2(9) . . ?
O7 La' O6 65.8(9) . 2_655 ?
O5 La' O6 142.8(15) . 2_655 ?
O2 La' O6 141.9(15) 3_665 2_655 ?
O1 La' O6 66.6(9) . 2_655 ?
O4 La' O6 81.9(11) 6 2_655 ?
O3 La' O6 75.0(10) . 2_655 ?
O6 La' O6 128.6(14) . 2_655 ?
O7 La' O4 111.6(13) . . ?
O5 La' O4 69.2(9) . . ?
O2 La' O4 138.1(15) 3_665 . ?
O1 La' O4 129.4(15) . . ?
O4 La' O4 64.6(9) 6 . ?
O3 La' O4 47.7(7) . . ?
O6 La' O4 107.7(12) . . ?
O6 La' O4 73.6(9) 2_655 . ?
O7 La' La' 32.4(3) . 3_665 ?
O5 La' La' 104.8(16) . 3_665 ?
O2 La' La' 76.9(12) 3_665 3_665 ?
O1 La' La' 86.0(7) . 3_665 ?
O4 La' La' 164.6(9) 6 3_665 ?
O3 La' La' 82.4(8) . 3_665 ?
O6 La' La' 41.0(10) . 3_665 ?
O6 La' La' 97.6(9) 2_655 3_665 ?
O4 La' La' 130.1(7) . 3_665 ?
O7 La' La' 32.4(3) . 2_655 ?
O5 La' La' 158.9(12) . 2_655 ?
O2 La' La' 113.6(9) 3_665 2_655 ?
O1 La' La' 55.1(10) . 2_655 ?
O4 La' La' 114.6(16) 6 2_655 ?
O3 La' La' 84.3(8) . 2_655 ?
O6 La' La' 98.6(9) . 2_655 ?
O6 La' La' 40.0(10) 2_655 2_655 ?
O4 La' La' 108.2(12) . 2_655 ?
La' La' La' 60.000(5) 3_665 2_655 ?
O7 La' La1 33.0(5) . 3_665 ?
O5 La' La1 104.0(11) . 3_665 ?
O2 La' La1 76.5(9) 3_665 3_665 ?
O1 La' La1 86.6(10) . 3_665 ?
O4 La' La1 165.0(13) 6 3_665 ?
O3 La' La1 82.3(9) . 3_665 ?
O6 La' La1 40.2(5) . 3_665 ?
O6 La' La1 98.3(10) 2_655 3_665 ?
O4 La' La1 130.0(11) . 3_665 ?
La' La' La1 0.8(5) 3_665 3_665 ?
La' La' La1 60.8(5) 2_655 3_665 ?
O7 La1 O4 148.0(2) . 6 ?
O7 La1 O5 125.9(3) . . ?
O4 La1 O5 84.6(3) 6 . ?
O7 La1 O1 78.7(4) . . ?
O4 La1 O1 80.7(3) 6 . ?
O5 La1 O1 142.9(4) . . ?
O7 La1 O2 103.7(3) . 3_665 ?
O4 La1 O2 94.2(3) 6 3_665 ?
O5 La1 O2 72.5(3) . 3_665 ?
O1 La1 O2 74.9(3) . 3_665 ?
O7 La1 O3 69.2(4) . . ?
O4 La1 O3 113.8(3) 6 . ?
O5 La1 O3 78.7(3) . . ?
O1 La1 O3 138.3(3) . . ?
O2 La1 O3 137.4(3) 3_665 . ?
O7 La1 O6 65.98(19) . 2_655 ?
O4 La1 O6 83.5(3) 6 2_655 ?
O5 La1 O6 144.4(3) . 2_655 ?
O1 La1 O6 67.1(3) . 2_655 ?
O2 La1 O6 141.8(3) 3_665 2_655 ?
O3 La1 O6 75.7(3) . 2_655 ?
O7 La1 O6 65.52(18) . . ?
O4 La1 O6 146.5(3) 6 . ?
O5 La1 O6 63.1(3) . . ?
O1 La1 O6 119.4(3) . . ?
O2 La1 O6 68.8(3) 3_665 . ?
O3 La1 O6 70.5(3) . . ?
O6 La1 O6 127.9(3) 2_655 . ?
O7 La1 O4 112.1(4) . . ?
O4 La1 O4 65.8(3) 6 . ?
O5 La1 O4 69.7(3) . . ?
O1 La1 O4 131.5(3) . . ?
O2 La1 O4 138.4(3) 3_665 . ?
O3 La1 O4 48.2(3) . . ?
O6 La1 O4 74.8(3) 2_655 . ?
O6 La1 O4 107.4(3) . . ?
O7 La1 La' 32.6(5) . 2_655 ?
O4 La1 La' 115.7(5) 6 2_655 ?
O5 La1 La' 157.7(6) . 2_655 ?
O1 La1 La' 55.1(5) . 2_655 ?
O2 La1 La' 112.6(6) 3_665 2_655 ?
O3 La1 La' 84.3(5) . 2_655 ?
O6 La1 La' 39.8(5) 2_655 2_655 ?
O6 La1 La' 97.7(5) . 2_655 ?
O4 La1 La' 109.0(5) . 2_655 ?
O7 La1 La' 31.6(5) . 3_665 ?
O4 La1 La' 164.2(5) 6 3_665 ?
O5 La1 La' 103.2(5) . 3_665 ?
O1 La1 La' 85.0(6) . 3_665 ?
O2 La1 La' 75.6(5) 3_665 3_665 ?
O3 La1 La' 81.4(5) . 3_665 ?
O6 La1 La' 97.0(6) 2_655 3_665 ?
O6 La1 La' 40.4(5) . 3_665 ?
O4 La1 La' 129.6(5) . 3_665 ?
La' La1 La' 59.6(5) 2_655 3_665 ?
O7 La1 La1 32.25(11) . 3_665 ?
O4 La1 La1 164.5(2) 6 3_665 ?
O5 La1 La1 102.45(19) . 3_665 ?
O1 La1 La1 85.6(2) . 3_665 ?
O2 La1 La1 75.3(2) 3_665 3_665 ?
O3 La1 La1 81.3(2) . 3_665 ?
O6 La1 La1 97.75(19) 2_655 3_665 ?
O6 La1 La1 39.61(17) . 3_665 ?
O4 La1 La1 129.47(19) . 3_665 ?
La' La1 La1 60.4(5) 2_655 3_665 ?
La' La1 La1 0.8(5) 3_665 3_665 ?
N1 Cu1 N1 103.2(5) . 2_655 ?
N1 Cu1 N1 103.2(5) . 3_665 ?
N1 Cu1 N1 103.2(5) 2_655 3_665 ?
N1 Cu1 I1 115.2(4) . . ?
N1 Cu1 I1 115.2(4) 2_655 . ?
N1 Cu1 I1 115.2(4) 3_665 . ?
N2 Cu2 N2 112.9(3) 3 2 ?
N2 Cu2 N2 112.9(3) 3 . ?
N2 Cu2 N2 112.9(3) 2 . ?
N2 Cu2 I2 105.7(3) 3 . ?
N2 Cu2 I2 105.7(3) 2 . ?
N2 Cu2 I2 105.7(3) . . ?
Cu2 I2 Cu2 180.0 . 7_556 ?
O2 C1 O1 125.4(12) . . ?
O2 C1 C4 117.7(12) . . ?
O1 C1 C4 116.9(13) . . ?
C3 C2 C7 120.5(14) . . ?
C3 C2 H2A 119.8 . . ?
C7 C2 H2A 119.8 . . ?
C2 C3 C4 121.5(14) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 C5 117.9(12) . . ?
C3 C4 C1 120.5(13) . . ?
C5 C4 C1 121.2(13) . . ?
C6 C5 C4 120.5(14) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 121.0(15) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C6 C7 C2 118.4(13) . . ?
C6 C7 C9 120.7(14) . . ?
C2 C7 C9 120.8(14) . . ?
N1 C8 C9 125.0(18) . . ?
N1 C8 H8A 117.5 . . ?
C9 C8 H8A 117.5 . . ?
C10 C9 C8 116.0(16) . . ?
C10 C9 C7 124.6(16) . . ?
C8 C9 C7 119.5(15) . . ?
C9 C10 C11 119(2) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C12 C11 C10 120(2) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
N1 C12 C11 121.7(17) . . ?
N1 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
O3 C13 O4 119.4(11) . . ?
O3 C13 C16 119.9(10) . . ?
O4 C13 C16 120.8(11) . . ?
C15 C14 C19 120.9(13) . . ?
C15 C14 H14A 119.5 . . ?
C19 C14 H14A 119.5 . . ?
C14 C15 C16 121.8(14) . . ?
C14 C15 H15A 119.1 . . ?
C16 C15 H15A 119.1 . . ?
C15 C16 C17 117.4(12) . . ?
C15 C16 C13 121.0(12) . . ?
C17 C16 C13 121.5(11) . . ?
C18 C17 C16 120.8(13) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 120.8(14) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C14 C19 C18 118.2(12) . . ?
C14 C19 C23 122.4(13) . . ?
C18 C19 C23 119.4(14) . . ?
N2 C20 C21 123.9(14) . . ?
N2 C20 H20A 118.1 . . ?
C21 C20 H20A 118.1 . . ?
C22 C21 C20 118.8(16) . . ?
C22 C21 H21A 120.6 . . ?
C20 C21 H21A 120.6 . . ?
C21 C22 C23 119.8(17) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C24 117.3(13) . . ?
C22 C23 C19 122.0(15) . . ?
C24 C23 C19 120.7(13) . . ?
N2 C24 C23 123.6(14) . . ?
N2 C24 H24A 118.2 . . ?
C23 C24 H24A 118.2 . . ?
O6 C25 O6 126.7(17) . 4 ?
O6 C25 C26 116.7(8) . . ?
O6 C25 C26 116.7(8) 4 . ?
O5 C26 O5 126.4(14) . 4 ?
O5 C26 C25 116.8(7) . . ?
O5 C26 C25 116.8(7) 4 . ?
C12 N1 C8 118.1(18) . . ?
C12 N1 Cu1 122.6(13) . . ?
C8 N1 Cu1 118.7(14) . . ?
C20 N2 C24 116.7(14) . . ?
C20 N2 Cu2 122.7(10) . . ?
C24 N2 Cu2 119.9(11) . . ?
C1 O1 La1 152.7(9) . . ?
C1 O1 La' 153.5(12) . . ?
La1 O1 La' 1.3(9) . . ?
C1 O2 La' 114.4(12) . 2_655 ?
C1 O2 La1 115.1(8) . 2_655 ?
La' O2 La1 1.0(8) 2_655 2_655 ?
C13 O3 La1 101.1(7) . . ?
C13 O3 La' 102.2(11) . . ?
La1 O3 La' 1.3(8) . . ?
C13 O4 La1 149.4(8) . 6 ?
C13 O4 La' 149.2(11) . 6 ?
La1 O4 La' 0.7(9) 6 6 ?
C13 O4 La1 90.5(7) . . ?
La1 O4 La1 111.0(3) 6 . ?
La' O4 La1 111.6(9) 6 . ?
C13 O4 La' 89.9(10) . . ?
La1 O4 La' 111.8(8) 6 . ?
La' O4 La' 112.4(10) 6 . ?
La1 O4 La' 0.8(8) . . ?
C26 O5 La' 121.9(11) . . ?
C26 O5 La1 123.1(8) . . ?
La' O5 La1 1.3(9) . . ?
C25 O6 La' 118.2(12) . . ?
C25 O6 La1 137.3(9) . 3_665 ?
La' O6 La1 99.9(8) . 3_665 ?
C25 O6 La1 118.0(9) . . ?
La' O6 La1 0.5(8) . . ?
La1 O6 La1 100.3(3) 3_665 . ?
C25 O6 La' 138.3(12) . 3_665 ?
La' O6 La' 99.0(15) . 3_665 ?
La1 O6 La' 1.0(8) 3_665 3_665 ?
La1 O6 La' 99.3(8) . 3_665 ?
La' O7 La' 115.2(6) 2_655 . ?
La' O7 La' 115.2(6) 2_655 3_665 ?
La' O7 La' 115.2(6) . 3_665 ?
La' O7 La1 1.2(9) 2_655 2_655 ?
La' O7 La1 116.4(9) . 2_655 ?
La' O7 La1 114.3(9) 3_665 2_655 ?
La' O7 La1 114.3(9) 2_655 . ?
La' O7 La1 1.2(9) . . ?
La' O7 La1 116.4(9) 3_665 . ?
La1 O7 La1 115.5(2) 2_655 . ?
La' O7 La1 116.4(9) 2_655 3_665 ?
La' O7 La1 114.3(9) . 3_665 ?
La' O7 La1 1.2(9) 3_665 3_665 ?
La1 O7 La1 115.5(2) 2_655 3_665 ?
La1 O7 La1 115.5(2) . 3_665 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        68.46
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         6.664
_refine_diff_density_min         -3.422
_refine_diff_density_rms         0.331

