#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210952.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_7210952
loop_
_publ_author_name
'Fang, Wei-Hui'
'Yang, Guo-Yu'
_publ_section_title
;
 Three pillared-layer 3d--4f heterometallic frameworks based on
 tetranuclear lanthanide clusters
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9504
_journal_paper_doi               10.1039/c3ce41010b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C102 H80 Cu7 I6 La4 N8 Na O36'
_chemical_formula_weight         3778.62
_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                104.614(11)
_cell_angle_beta                 99.824(9)
_cell_angle_gamma                101.566(8)
_cell_formula_units_Z            2
_cell_length_a                   10.1624(2)
_cell_length_b                   21.5001(2)
_cell_length_c                   27.9291(4)
_cell_measurement_reflns_used    13104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0161
_cell_volume                     5625.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  SATURN70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35635
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.512
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3591
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.303
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1465
_refine_ls_number_reflns         18973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0556
_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)+(0.1052P)²+100.1295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                15263
_reflns_number_total             18973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41010b.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5625.27(15)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7210952
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 0.89887(6) 0.14072(3) 0.50116(2) 0.01797(16) Uani 1 1 d .
La2 La 0.89221(7) 0.34093(3) 0.55990(2) 0.01965(16) Uani 1 1 d .
La3 La 0.47919(7) 0.34655(3) 0.49336(2) 0.01973(16) Uani 1 1 d .
La4 La 0.24536(6) 0.14461(3) 0.44767(2) 0.01758(16) Uani 1 1 d .
Cu1 Cu 1.9068(3) 0.51310(16) 0.97012(8) 0.0749(8) Uani 1 1 d .
Cu2 Cu 0.7697(3) 0.37228(18) 1.07133(8) 0.0841(9) Uani 1 1 d .
Cu3 Cu 0.6771(2) 0.29658(10) 0.97735(6) 0.0477(5) Uani 1 1 d .
Cu4 Cu 0.3099(3) 0.26802(11) 1.00077(7) 0.0600(6) Uani 1 1 d .
Cu5 Cu 0.7954(2) 0.20654(12) 1.01897(7) 0.0565(6) Uani 1 1 d .
Cu6 Cu 0.6720(2) 0.09265(11) 0.92228(7) 0.0543(5) Uani 1 1 d .
Cu7 Cu 0.7906(2) 0.04213(11) 0.98309(7) 0.0518(5) Uani 1 1 d .
Na Na 0.6770(6) 0.0321(3) 0.5647(2) 0.0380(12) Uani 1 1 d .
I1 I 2.11035(11) 0.47668(5) 0.93756(4) 0.0450(2) Uani 1 1 d .
I2 I 0.94738(10) 0.33137(5) 1.02469(4) 0.0408(2) Uani 1 1 d .
I3 I 0.53149(10) 0.37638(5) 1.02369(4) 0.0404(2) Uani 1 1 d .
I4 I 0.53140(9) 0.17472(4) 0.97222(3) 0.0356(2) Uani 1 1 d .
I5 I 0.94291(11) 0.13901(5) 0.96378(4) 0.0454(2) Uani 1 1 d .
I6 I 0.57007(11) -0.03173(5) 0.92268(4) 0.0514(3) Uani 1 1 d .
C1 C 1.7447(16) 0.5119(9) 0.8721(5) 0.048(4) Uani 1 1 d .
H1A H 1.8317 0.5273 0.8669 0.058 Uiso 1 1 calc R
C2 C 1.6136(17) 0.4764(8) 0.9236(5) 0.044(4) Uani 1 1 d .
H2A H 1.6053 0.4671 0.9539 0.053 Uiso 1 1 calc R
C3 C 1.6326(17) 0.5034(8) 0.8340(6) 0.051(4) Uani 1 1 d .
H3A H 1.6432 0.5129 0.8040 0.061 Uiso 1 1 calc R
C4 C 1.4958(17) 0.4660(8) 0.8860(6) 0.046(4) Uani 1 1 d .
H4A H 1.4103 0.4488 0.8917 0.056 Uiso 1 1 calc R
C5 C 1.4996(16) 0.4795(7) 0.8417(5) 0.038(3) Uani 1 1 d .
C6 C 1.3726(15) 0.4712(6) 0.8010(5) 0.035(3) Uani 1 1 d .
C7 C 1.3733(16) 0.4623(7) 0.7502(6) 0.042(3) Uani 1 1 d .
H7A H 1.4556 0.4621 0.7399 0.050 Uiso 1 1 calc R
C8 C 1.2475(16) 0.4719(7) 0.8149(5) 0.040(3) Uani 1 1 d .
H8A H 1.2443 0.4766 0.8487 0.048 Uiso 1 1 calc R
C9 C 1.2547(15) 0.4537(7) 0.7150(5) 0.037(3) Uani 1 1 d .
H9A H 1.2574 0.4469 0.6810 0.045 Uiso 1 1 calc R
C10 C 1.1269(16) 0.4657(7) 0.7797(5) 0.039(3) Uani 1 1 d .
H10A H 1.0458 0.4689 0.7902 0.047 Uiso 1 1 calc R
C11 C 1.1292(14) 0.4548(6) 0.7291(5) 0.035(3) Uani 1 1 d .
C12 C 0.9995(16) 0.4456(7) 0.6901(6) 0.041(3) Uani 1 1 d .
C13 C 0.5382(16) 0.2859(8) 0.8735(5) 0.043(4) Uani 1 1 d .
H13A H 0.4616 0.2684 0.8846 0.052 Uiso 1 1 calc R
C14 C 0.7646(18) 0.3304(8) 0.8891(6) 0.051(4) Uani 1 1 d .
H14A H 0.8513 0.3448 0.9113 0.061 Uiso 1 1 calc R
C15 C 0.5166(16) 0.2908(8) 0.8250(5) 0.040(3) Uani 1 1 d .
H15A H 0.4281 0.2766 0.8041 0.048 Uiso 1 1 calc R
C16 C 0.7569(15) 0.3386(8) 0.8416(5) 0.044(4) Uani 1 1 d .
H16A H 0.8357 0.3581 0.8327 0.053 Uiso 1 1 calc R
C17 C 0.6297(15) 0.3174(7) 0.8071(5) 0.034(3) Uani 1 1 d .
C18 C 0.6123(16) 0.3221(7) 0.7546(5) 0.036(3) Uani 1 1 d .
C19 C 0.4871(15) 0.3253(8) 0.7267(6) 0.041(3) Uani 1 1 d .
H19A H 0.4119 0.3238 0.7416 0.050 Uiso 1 1 calc R
C20 C 0.7213(15) 0.3223(8) 0.7306(5) 0.041(3) Uani 1 1 d .
H20A H 0.8052 0.3190 0.7478 0.049 Uiso 1 1 calc R
C21 C 0.4706(15) 0.3306(7) 0.6775(5) 0.037(3) Uani 1 1 d .
H21A H 0.3860 0.3331 0.6603 0.045 Uiso 1 1 calc R
C22 C 0.7073(13) 0.3274(7) 0.6807(5) 0.032(3) Uani 1 1 d .
H22A H 0.7818 0.3277 0.6654 0.039 Uiso 1 1 calc R
C23 C 0.5817(14) 0.3320(6) 0.6542(5) 0.031(3) Uani 1 1 d .
C24 C 0.5640(13) 0.3383(6) 0.6025(4) 0.025(3) Uani 1 1 d .
C25 C 1.1995(18) 0.3074(7) 0.9147(5) 0.047(4) Uani 1 1 d .
H25A H 1.2173 0.3485 0.9390 0.056 Uiso 1 1 calc R
C26 C 1.1923(16) 0.1964(7) 0.8950(6) 0.041(3) Uani 1 1 d .
H26A H 1.2035 0.1594 0.9051 0.049 Uiso 1 1 calc R
C27 C 1.1475(17) 0.3016(7) 0.8654(5) 0.044(4) Uani 1 1 d .
H27A H 1.1329 0.3389 0.8565 0.053 Uiso 1 1 calc R
C28 C 1.1402(15) 0.1883(7) 0.8439(5) 0.035(3) Uani 1 1 d .
H28A H 1.1217 0.1467 0.8202 0.043 Uiso 1 1 calc R
C29 C 1.1157(13) 0.2415(6) 0.8283(5) 0.031(3) Uani 1 1 d .
C30 C 1.0552(13) 0.2333(6) 0.7739(5) 0.030(3) Uani 1 1 d .
C31 C 1.0941(13) 0.2826(6) 0.7505(5) 0.029(3) Uani 1 1 d .
H31A H 1.1578 0.3222 0.7699 0.035 Uiso 1 1 calc R
C32 C 0.9593(15) 0.1748(6) 0.7441(5) 0.035(3) Uani 1 1 d .
H32A H 0.9322 0.1412 0.7585 0.043 Uiso 1 1 calc R
C33 C 1.0416(13) 0.2742(6) 0.7004(5) 0.030(3) Uani 1 1 d .
H33A H 1.0690 0.3080 0.6863 0.036 Uiso 1 1 calc R
C34 C 0.9037(13) 0.1659(6) 0.6934(4) 0.029(3) Uani 1 1 d .
H34A H 0.8373 0.1270 0.6742 0.035 Uiso 1 1 calc R
C35 C 0.9473(12) 0.2153(6) 0.6705(4) 0.023(2) Uani 1 1 d .
C36 C 0.8926(12) 0.2020(6) 0.6146(4) 0.025(3) Uani 1 1 d .
C37 C 1.6811(16) 0.1433(8) 0.8326(5) 0.042(4) Uani 1 1 d .
H37A H 1.7674 0.1695 0.8519 0.051 Uiso 1 1 calc R
C38 C 1.4917(17) 0.0578(10) 0.8210(7) 0.057(5) Uani 1 1 d .
H38A H 1.4458 0.0236 0.8316 0.069 Uiso 1 1 calc R
C39 C 1.6299(15) 0.1543(7) 0.7884(5) 0.039(3) Uani 1 1 d .
H39A H 1.6824 0.1869 0.7780 0.047 Uiso 1 1 calc R
C40 C 1.4317(18) 0.0672(10) 0.7760(6) 0.057(5) Uani 1 1 d .
H40A H 1.3457 0.0399 0.7573 0.069 Uiso 1 1 calc R
C41 C 1.4989(16) 0.1176(8) 0.7580(5) 0.042(3) Uani 1 1 d .
C42 C 1.4333(14) 0.1319(7) 0.7129(5) 0.032(3) Uani 1 1 d .
C43 C 1.2917(15) 0.1232(8) 0.6992(6) 0.043(4) Uani 1 1 d .
H43A H 1.2374 0.1086 0.7198 0.052 Uiso 1 1 calc R
C44 C 1.5117(14) 0.1520(7) 0.6806(5) 0.037(3) Uani 1 1 d .
H44A H 1.6069 0.1579 0.6889 0.045 Uiso 1 1 calc R
C45 C 1.2281(14) 0.1355(7) 0.6555(5) 0.036(3) Uani 1 1 d .
H45A H 1.1332 0.1309 0.6479 0.044 Uiso 1 1 calc R
C46 C 1.4510(13) 0.1631(7) 0.6364(4) 0.030(3) Uani 1 1 d .
H46A H 1.5046 0.1763 0.6151 0.036 Uiso 1 1 calc R
C47 C 1.3064(13) 0.1544(6) 0.6240(5) 0.028(3) Uani 1 1 d .
C48 C 1.2402(14) 0.1603(6) 0.5724(5) 0.029(3) Uani 1 1 d .
C49 C -0.2105(16) -0.0055(8) 0.0720(6) 0.045(4) Uani 1 1 d .
H49A H -0.3042 -0.0227 0.0569 0.054 Uiso 1 1 calc R
C50 C 0.0075(16) 0.0461(8) 0.0686(6) 0.046(4) Uani 1 1 d .
H50A H 0.0675 0.0653 0.0516 0.055 Uiso 1 1 calc R
C51 C -0.1630(15) -0.0126(8) 0.1186(5) 0.042(3) Uani 1 1 d .
H51A H -0.2239 -0.0337 0.1344 0.050 Uiso 1 1 calc R
C52 C 0.0606(15) 0.0397(7) 0.1156(5) 0.041(3) Uani 1 1 d .
H52A H 0.1552 0.0546 0.1295 0.049 Uiso 1 1 calc R
C53 C -0.0242(16) 0.0116(7) 0.1421(5) 0.037(3) Uani 1 1 d .
C54 C 0.0348(13) 0.0068(6) 0.1929(5) 0.030(3) Uani 1 1 d .
C55 C -0.0385(17) 0.0170(8) 0.2313(6) 0.046(4) Uani 1 1 d .
H55A H -0.1266 0.0235 0.2239 0.055 Uiso 1 1 calc R
C56 C 0.1655(15) -0.0037(7) 0.2049(5) 0.037(3) Uani 1 1 d .
H56A H 0.2164 -0.0097 0.1801 0.044 Uiso 1 1 calc R
C57 C 0.0193(16) 0.0174(8) 0.2801(5) 0.042(3) Uani 1 1 d .
H57A H -0.0308 0.0241 0.3051 0.051 Uiso 1 1 calc R
C58 C 0.2202(15) -0.0052(7) 0.2533(5) 0.035(3) Uani 1 1 d .
H58A H 0.3050 -0.0152 0.2603 0.042 Uiso 1 1 calc R
C59 C 0.1486(15) 0.0082(6) 0.2921(5) 0.031(3) Uani 1 1 d .
C60 C 0.2115(14) 0.0091(6) 0.3453(4) 0.030(3) Uani 1 1 d .
C61 C 0.2850(17) 0.3068(8) 0.1041(6) 0.049(4) Uani 1 1 d .
H61A H 0.2695 0.3448 0.0965 0.059 Uiso 1 1 calc R
C62 C 0.3202(16) 0.2040(8) 0.0781(6) 0.046(4) Uani 1 1 d .
H62A H 0.3305 0.1691 0.0528 0.055 Uiso 1 1 calc R
C63 C 0.2919(15) 0.3040(7) 0.1529(5) 0.037(3) Uani 1 1 d .
H63A H 0.2815 0.3401 0.1772 0.045 Uiso 1 1 calc R
C64 C 0.3276(16) 0.1978(7) 0.1277(5) 0.039(3) Uani 1 1 d .
H64A H 0.3417 0.1589 0.1341 0.047 Uiso 1 1 calc R
C65 C 0.3142(13) 0.2483(6) 0.1670(5) 0.029(3) Uani 1 1 d .
C66 C 0.3286(14) 0.2430(6) 0.2199(5) 0.030(3) Uani 1 1 d .
C67 C 0.3162(16) 0.2951(7) 0.2598(6) 0.042(3) Uani 1 1 d .
H67A H 0.3021 0.3339 0.2533 0.051 Uiso 1 1 calc R
C68 C 0.3482(17) 0.1862(7) 0.2306(5) 0.042(4) Uani 1 1 d .
H68A H 0.3546 0.1509 0.2046 0.050 Uiso 1 1 calc R
C69 C 0.3246(17) 0.2896(7) 0.3072(6) 0.045(4) Uani 1 1 d .
H69A H 0.3157 0.3245 0.3329 0.054 Uiso 1 1 calc R
C70 C 0.3587(16) 0.1802(7) 0.2796(5) 0.038(3) Uani 1 1 d .
H70A H 0.3740 0.1417 0.2864 0.046 Uiso 1 1 calc R
C71 C 0.3462(12) 0.2323(6) 0.3181(4) 0.027(3) Uani 1 1 d .
C72 C 0.3506(14) 0.2249(8) 0.3708(5) 0.041(4) Uani 1 1 d .
C73 C 0.9259(16) 0.1948(10) 0.1164(6) 0.055(5) Uani 1 1 d .
H73A H 0.9994 0.1942 0.1007 0.066 Uiso 1 1 calc R
C74 C 0.7073(16) 0.1971(9) 0.1139(6) 0.053(4) Uani 1 1 d .
H74A H 0.6237 0.1999 0.0961 0.064 Uiso 1 1 calc R
C75 C 0.9465(16) 0.1909(10) 0.1669(5) 0.052(5) Uani 1 1 d .
H75A H 1.0324 0.1895 0.1839 0.062 Uiso 1 1 calc R
C76 C 0.7152(15) 0.1912(9) 0.1616(6) 0.048(4) Uani 1 1 d .
H76A H 0.6371 0.1884 0.1749 0.058 Uiso 1 1 calc R
C77 C 0.8380(14) 0.1892(6) 0.1905(5) 0.031(3) Uani 1 1 d .
C78 C 0.8530(14) 0.1835(6) 0.2432(5) 0.030(3) Uani 1 1 d .
C79 C 0.9776(16) 0.1820(10) 0.2711(6) 0.057(3) Uani 1 1 d .
H79A H 1.0541 0.1845 0.2569 0.068 Uiso 1 1 calc R
C80 C 0.7431(16) 0.1816(10) 0.2674(6) 0.057(3) Uani 1 1 d .
H80A H 0.6584 0.1842 0.2503 0.068 Uiso 1 1 calc R
C81 C 0.7577(15) 0.1760(8) 0.3171(5) 0.042(3) Uani 1 1 d .
H81A H 0.6826 0.1743 0.3322 0.051 Uiso 1 1 calc R
C82 C 0.9900(16) 0.1769(9) 0.3196(6) 0.050(4) Uani 1 1 d .
H82A H 1.0758 0.1760 0.3370 0.060 Uiso 1 1 calc R
C83 C 0.8833(15) 0.1730(8) 0.3438(5) 0.042(3) Uani 1 1 d .
C84 C 0.8975(13) 0.1645(6) 0.3962(4) 0.023(3) Uani 1 1 d .
C85 C 0.8981(18) 0.3699(8) 0.1741(6) 0.048(4) Uani 1 1 d .
H85A H 0.9775 0.3704 0.1617 0.058 Uiso 1 1 calc R
C86 C 0.6702(16) 0.3671(8) 0.1632(6) 0.048(4) Uani 1 1 d .
H86A H 0.5870 0.3668 0.1431 0.057 Uiso 1 1 calc R
C87 C 0.9074(16) 0.3698(8) 0.2231(5) 0.042(3) Uani 1 1 d .
H87A H 0.9922 0.3715 0.2430 0.051 Uiso 1 1 calc R
C88 C 0.6711(16) 0.3654(8) 0.2120(6) 0.046(4) Uani 1 1 d .
H88A H 0.5897 0.3631 0.2232 0.055 Uiso 1 1 calc R
C89 C 0.7903(14) 0.3671(6) 0.2446(5) 0.033(3) Uani 1 1 d .
C90 C 0.7950(14) 0.3641(7) 0.2976(5) 0.035(3) Uani 1 1 d .
C91 C 0.9105(15) 0.3593(10) 0.3285(6) 0.051(4) Uani 1 1 d .
H91A H 0.9898 0.3586 0.3162 0.061 Uiso 1 1 calc R
C92 C 0.6818(19) 0.3699(13) 0.3199(7) 0.076(7) Uani 1 1 d .
H92A H 0.6044 0.3772 0.3013 0.091 Uiso 1 1 calc R
C93 C 0.9131(16) 0.3553(9) 0.3771(5) 0.045(4) Uani 1 1 d .
H93A H 0.9935 0.3520 0.3968 0.054 Uiso 1 1 calc R
C94 C 0.682(2) 0.3650(13) 0.3676(7) 0.076(6) Uani 1 1 d .
H94A H 0.6041 0.3677 0.3806 0.091 Uiso 1 1 calc R
C95 C 0.7980(13) 0.3560(7) 0.3969(5) 0.030(3) Uani 1 1 d .
C96 C 0.8037(15) 0.3511(7) 0.4489(6) 0.037(3) Uani 1 1 d .
C97 C 0.5968(12) 0.1955(6) 0.4901(4) 0.021(2) Uani 1 1 d .
C98 C 0.5574(11) 0.1187(6) 0.4758(4) 0.022(2) Uani 1 1 d .
C99 C 1.1985(13) 0.3663(6) 0.5327(5) 0.029(3) Uani 1 1 d .
C100 C 1.1534(11) 0.2902(6) 0.5100(4) 0.020(2) Uani 1 1 d .
C101 C 0.4648(13) 0.4896(6) 0.4724(5) 0.031(3) Uani 1 1 d .
C102 C 0.9414(11) -0.0104(5) 0.5130(4) 0.019(2) Uani 1 1 d .
N1 N 1.7380(15) 0.4996(7) 0.9166(4) 0.048(3) Uani 1 1 d .
N2 N 0.6612(12) 0.3044(5) 0.9060(4) 0.035(3) Uani 1 1 d .
N3 N 1.2266(12) 0.2555(6) 0.9299(4) 0.035(3) Uani 1 1 d .
N4 N 1.6141(14) 0.0966(7) 0.8499(5) 0.046(3) Uani 1 1 d .
N5 N -0.1302(13) 0.0248(6) 0.0465(5) 0.042(3) Uani 1 1 d .
N6 N 0.2993(13) 0.2576(6) 0.0668(4) 0.044(3) Uani 1 1 d .
N7 N 0.8125(11) 0.1990(6) 0.0913(4) 0.031(2) Uani 1 1 d .
N8 N 0.7815(14) 0.3691(7) 0.1418(5) 0.048(3) Uani 1 1 d .
O1 O 0.9843(11) 0.4026(5) 0.6477(3) 0.046(3) Uani 1 1 d .
O2 O 0.9160(15) 0.4784(7) 0.7009(5) 0.084(5) Uani 1 1 d .
O3 O 0.4498(9) 0.3435(5) 0.5808(3) 0.039(2) Uani 1 1 d .
O4 O 0.6626(9) 0.3396(4) 0.5789(3) 0.032(2) Uani 1 1 d .
O5 O 0.9237(10) 0.2498(5) 0.5960(3) 0.036(2) Uani 1 1 d .
O6 O 0.8290(9) 0.1448(4) 0.5868(3) 0.031(2) Uani 1 1 d .
O7 O 1.1200(10) 0.1656(5) 0.5660(3) 0.036(2) Uani 1 1 d .
O8 O 1.3141(10) 0.1581(5) 0.5402(3) 0.041(2) Uani 1 1 d .
O9 O 0.1618(11) 0.0377(5) 0.3803(3) 0.041(2) Uani 1 1 d .
O10 O 0.3083(10) -0.0185(5) 0.3516(4) 0.041(2) Uani 1 1 d .
O11 O 0.3645(12) 0.2759(6) 0.4063(4) 0.056(3) Uani 1 1 d .
O12 O 0.3330(12) 0.1680(6) 0.3754(4) 0.058(3) Uani 1 1 d .
O13 O 1.0091(9) 0.1555(4) 0.4172(3) 0.0297(19) Uani 1 1 d .
O14 O 0.7995(9) 0.1651(5) 0.4173(3) 0.033(2) Uani 1 1 d .
O15 O 0.6968(11) 0.3471(5) 0.4669(4) 0.041(2) Uani 1 1 d .
O16 O 0.9168(11) 0.3509(6) 0.4753(4) 0.049(3) Uani 1 1 d .
O17 O 0.7253(8) 0.2231(4) 0.5071(3) 0.0223(17) Uani 1 1 d .
O18 O 0.5003(8) 0.2228(4) 0.4847(3) 0.0204(16) Uani 1 1 d .
O19 O 0.6515(9) 0.0905(4) 0.4841(3) 0.0294(19) Uani 1 1 d .
O20 O 0.4333(8) 0.0892(4) 0.4563(4) 0.031(2) Uani 1 1 d .
O21 O 1.1373(9) 0.3906(4) 0.5657(4) 0.035(2) Uani 1 1 d .
O22 O 1.0384(8) 0.2603(4) 0.5141(3) 0.0246(18) Uani 1 1 d .
O23 O 1.2878(9) 0.3965(4) 0.5155(4) 0.037(2) Uani 1 1 d .
O24 O 1.2383(8) 0.2629(4) 0.4893(3) 0.0273(18) Uani 1 1 d .
O25 O 0.4534(10) 0.4314(4) 0.4461(3) 0.035(2) Uani 1 1 d .
O26 O 0.4223(10) 0.5328(4) 0.4544(3) 0.037(2) Uani 1 1 d .
O27 O 0.8664(9) 0.0281(4) 0.5228(3) 0.0263(18) Uani 1 1 d .
O28 O 0.9360(8) -0.0640(4) 0.5245(3) 0.0213(17) Uani 1 1 d .
O1W O 0.8003(13) 0.0313(5) 0.4158(4) 0.056(3) Uani 1 1 d .
H1WB H 0.7762 -0.0035 0.4246 0.067 Uiso 1 1 d R
H1WC H 0.8638 0.0269 0.4000 0.067 Uiso 1 1 d R
O2W O 0.8880(16) 0.4593(6) 0.5649(7) 0.094(5) Uani 1 1 d .
H2WC H 0.9697 0.4826 0.5692 0.113 Uiso 1 1 d R
H2WA H 0.8541 0.4748 0.5897 0.142 Uiso 1 1 d R
O3W O 0.4541(12) 0.0464(5) 0.5497(6) 0.066(4) Uani 1 1 d .
H3WC H 0.4391 0.0679 0.5774 0.079 Uiso 1 1 d R
H3WA H 0.3962 0.0086 0.5380 0.099 Uiso 1 1 d R
O5W O 0.272(2) 0.4514(8) 0.2632(6) 0.102(6) Uani 1 1 d .
H5WB H 0.2402 0.4313 0.2316 0.122 Uiso 1 1 d R
H5WA H 0.2160 0.4729 0.2743 0.153 Uiso 1 1 d R
O6W O 0.787(5) 0.531(2) 0.6331(12) 0.34(3) Uani 1 1 d .
H6WD H 0.8069 0.5403 0.6653 0.402 Uiso 1 1 d R
H6WA H 0.8176 0.5666 0.6255 0.402 Uiso 1 1 d R
O7W O 0.500(2) 0.4935(12) 0.3528(7) 0.143(9) Uani 1 1 d .
H7WA H 0.5186 0.5309 0.3472 0.171 Uiso 1 1 d R
H7WB H 0.5023 0.4643 0.3262 0.171 Uiso 1 1 d R
O8W O 0.844(2) 0.4957(9) 0.4801(10) 0.141(9) Uani 1 1 d .
H8WA H 0.7795 0.4948 0.4562 0.169 Uiso 1 1 d R
H8WB H 0.8469 0.5256 0.5071 0.169 Uiso 1 1 d R
O4W O 0.5785(14) 0.0395(8) 0.3490(5) 0.081(4) Uani 1 1 d .
H4WA H 0.5303 0.0168 0.3638 0.097 Uiso 1 1 d R
H4WB H 0.6267 0.0199 0.3313 0.097 Uiso 1 1 d R
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'
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'
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'
Na Na 0.0362 0.0249 '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
O19 La1 O7 142.1(3) . .
O19 La1 O22 132.3(3) . .
O7 La1 O22 70.9(3) . .
O19 La1 O6 70.9(3) . .
O7 La1 O6 74.3(3) . .
O22 La1 O6 104.4(3) . .
O19 La1 O14 76.6(3) . .
O7 La1 O14 141.0(3) . .
O22 La1 O14 76.8(3) . .
O6 La1 O14 136.2(3) . .
O19 La1 O27 72.0(3) . .
O7 La1 O27 80.5(3) . .
O22 La1 O27 151.4(3) . .
O6 La1 O27 65.8(3) . .
O14 La1 O27 129.6(3) . .
O19 La1 O28 119.1(3) . 2_756
O7 La1 O28 65.3(3) . 2_756
O22 La1 O28 105.6(2) . 2_756
O6 La1 O28 116.7(3) . 2_756
O14 La1 O28 104.5(3) . 2_756
O27 La1 O28 61.3(2) . 2_756
O19 La1 O17 61.9(2) . .
O7 La1 O17 122.5(3) . .
O22 La1 O17 70.8(2) . .
O6 La1 O17 75.7(3) . .
O14 La1 O17 63.2(3) . .
O27 La1 O17 127.2(2) . .
O28 La1 O17 167.5(2) 2_756 .
O19 La1 O1W 65.9(3) . .
O7 La1 O1W 125.8(3) . .
O22 La1 O1W 131.8(3) . .
O6 La1 O1W 123.2(3) . .
O14 La1 O1W 64.4(3) . .
O27 La1 O1W 67.0(3) . .
O28 La1 O1W 61.3(3) 2_756 .
O17 La1 O1W 111.7(3) . .
O19 La1 O13 117.2(3) . .
O7 La1 O13 98.9(3) . .
O22 La1 O13 66.7(3) . .
O6 La1 O13 170.5(3) . .
O14 La1 O13 47.1(3) . .
O27 La1 O13 120.3(2) . .
O28 La1 O13 64.7(2) 2_756 .
O17 La1 O13 103.4(2) . .
O1W La1 O13 66.1(3) . .
O19 La1 O5 98.1(3) . .
O7 La1 O5 66.3(3) . .
O22 La1 O5 59.1(2) . .
O6 La1 O5 45.7(3) . .
O14 La1 O5 114.1(3) . .
O27 La1 O5 108.7(2) . .
O28 La1 O5 131.6(3) 2_756 .
O17 La1 O5 57.6(2) . .
O1W La1 O5 164.0(3) . .
O13 La1 O5 125.8(2) . .
O19 La1 Na 46.9(2) . .
O7 La1 Na 95.7(2) . .
O22 La1 Na 142.8(2) . .
O6 La1 Na 38.7(2) . .
O14 La1 Na 123.3(2) . .
O27 La1 Na 37.89(19) . .
O28 La1 Na 99.20(17) 2_756 .
O17 La1 Na 89.93(18) . .
O1W La1 Na 84.5(2) . .
O13 La1 Na 150.4(2) . .
O5 La1 Na 83.65(19) . .
O1 La2 O21 75.3(3) . .
O1 La2 O5 79.9(3) . .
O21 La2 O5 98.0(3) . .
O1 La2 O16 138.7(4) . .
O21 La2 O16 71.5(3) . .
O5 La2 O16 128.2(4) . .
O1 La2 O4 85.8(3) . .
O21 La2 O4 155.3(3) . .
O5 La2 O4 94.0(3) . .
O16 La2 O4 116.7(3) . .
O1 La2 O2W 74.8(5) . .
O21 La2 O2W 79.1(4) . .
O5 La2 O2W 154.4(5) . .
O16 La2 O2W 75.5(5) . .
O4 La2 O2W 80.7(4) . .
O1 La2 O17 137.0(3) . .
O21 La2 O17 132.0(3) . .
O5 La2 O17 65.4(3) . .
O16 La2 O17 84.2(3) . .
O4 La2 O17 72.7(3) . .
O2W La2 O17 134.4(4) . .
O1 La2 O22 117.7(3) . .
O21 La2 O22 62.4(3) . .
O5 La2 O22 64.4(3) . .
O16 La2 O22 66.1(3) . .
O4 La2 O22 142.1(3) . .
O2W La2 O22 131.9(5) . .
O17 La2 O22 70.0(2) . .
O1 La2 O15 139.4(3) . .
O21 La2 O15 113.7(3) . .
O5 La2 O15 133.2(3) . .
O16 La2 O15 45.4(3) . .
O4 La2 O15 71.3(3) . .
O2W La2 O15 68.9(4) . .
O17 La2 O15 67.8(2) . .
O22 La2 O15 100.2(2) . .
O1 La2 La1 122.5(3) . .
O21 La2 La1 96.9(2) . .
O5 La2 La1 44.2(2) . .
O16 La2 La1 85.6(3) . .
O4 La2 La1 106.8(2) . .
O2W La2 La1 161.0(4) . .
O17 La2 La1 39.09(17) . .
O22 La2 La1 36.04(16) . .
O15 La2 La1 96.50(18) . .
O15 La3 O11 86.5(4) . .
O15 La3 O23 154.2(3) . 1_455
O11 La3 O23 99.3(4) . 1_455
O15 La3 O3 123.5(3) . .
O11 La3 O3 134.4(4) . .
O23 La3 O3 69.1(3) 1_455 .
O15 La3 O26 89.4(3) . 2_666
O11 La3 O26 141.8(4) . 2_666
O23 La3 O26 70.4(3) 1_455 2_666
O3 La3 O26 77.9(3) . 2_666
O15 La3 O25 86.2(3) . .
O11 La3 O25 77.6(4) . .
O23 La3 O25 70.8(3) 1_455 .
O3 La3 O25 131.8(3) . .
O26 La3 O25 64.2(3) 2_666 .
O15 La3 O18 77.4(3) . .
O11 La3 O18 71.0(3) . .
O23 La3 O18 128.4(3) 1_455 .
O3 La3 O18 82.3(3) . .
O26 La3 O18 144.4(2) 2_666 .
O25 La3 O18 145.2(3) . .
O15 La3 O24 141.2(3) . 1_455
O11 La3 O24 67.8(3) . 1_455
O23 La3 O24 62.4(3) 1_455 1_455
O3 La3 O24 68.0(3) . 1_455
O26 La3 O24 128.8(3) 2_666 1_455
O25 La3 O24 114.1(3) . 1_455
O18 La3 O24 67.3(2) . 1_455
O15 La3 O4 75.6(3) . .
O11 La3 O4 137.9(3) . .
O23 La3 O4 113.4(3) 1_455 .
O3 La3 O4 47.9(3) . .
O26 La3 O4 76.7(3) 2_666 .
O25 La3 O4 136.9(3) . .
O18 La3 O4 68.1(2) . .
O24 La3 O4 104.1(3) 1_455 .
O20 La4 O9 75.0(3) . .
O20 La4 O12 84.1(4) . .
O9 La4 O12 76.2(3) . .
O20 La4 O13 157.3(3) . 1_455
O9 La4 O13 82.9(3) . 1_455
O12 La4 O13 95.4(4) . 1_455
O20 La4 O8 75.3(3) . 1_455
O9 La4 O8 125.2(3) . 1_455
O12 La4 O8 143.2(3) . 1_455
O13 La4 O8 115.2(3) 1_455 1_455
O20 La4 O24 130.7(3) . 1_455
O9 La4 O24 152.9(3) . 1_455
O12 La4 O24 95.8(3) . 1_455
O13 La4 O24 72.0(3) 1_455 1_455
O8 La4 O24 76.3(3) 1_455 1_455
O20 La4 O28 97.9(3) . 2_656
O9 La4 O28 71.1(3) . 2_656
O12 La4 O28 145.4(3) . 2_656
O13 La4 O28 69.9(3) 1_455 2_656
O8 La4 O28 68.8(3) 1_455 2_656
O24 La4 O28 108.1(2) 1_455 2_656
O20 La4 O18 63.3(2) . .
O9 La4 O18 129.5(3) . .
O12 La4 O18 72.6(3) . .
O13 La4 O18 138.1(3) 1_455 .
O8 La4 O18 71.0(3) 1_455 .
O24 La4 O18 69.7(2) 1_455 .
O28 La4 O18 138.9(2) 2_656 .
O20 La4 Na 36.9(2) . 2_656
O9 La4 Na 47.2(3) . 2_656
O12 La4 Na 98.7(3) . 2_656
O13 La4 Na 121.6(2) 1_455 2_656
O8 La4 Na 82.8(3) 1_455 2_656
O24 La4 Na 158.8(2) 1_455 2_656
O28 La4 Na 66.81(18) 2_656 2_656
O18 La4 Na 100.03(18) . 2_656
O20 La4 La1 134.5(2) . 1_455
O9 La4 La1 97.8(2) . 1_455
O12 La4 La1 138.8(3) . 1_455
O13 La4 La1 43.59(19) 1_455 1_455
O8 La4 La1 73.1(2) 1_455 1_455
O24 La4 La1 70.93(18) 1_455 1_455
O28 La4 La1 39.92(16) 2_656 1_455
O18 La4 La1 131.54(17) . 1_455
Na La4 La1 106.73(8) 2_656 1_455
N1 Cu1 Cu1 160.2(4) . 2_967
N1 Cu1 I1 120.1(4) . 2_967
Cu1 Cu1 I1 60.44(9) 2_967 2_967
N1 Cu1 I1 115.5(4) . .
Cu1 Cu1 I1 60.14(10) 2_967 .
I1 Cu1 I1 120.59(9) 2_967 .
N1 Cu1 I2 96.9(4) . 2_867
Cu1 Cu1 I2 102.19(16) 2_967 2_867
I1 Cu1 I2 103.02(9) 2_967 2_867
I1 Cu1 I2 89.10(9) . 2_867
N8 Cu2 I2 118.4(4) 1_556 .
N8 Cu2 I3 115.3(4) 1_556 .
I2 Cu2 I3 122.53(8) . .
N8 Cu2 Cu3 141.2(4) 1_556 .
I2 Cu2 Cu3 62.85(8) . .
I3 Cu2 Cu3 62.96(8) . .
N8 Cu2 I1 113.8(4) 1_556 2_867
I2 Cu2 I1 89.56(9) . 2_867
I3 Cu2 I1 86.73(9) . 2_867
Cu3 Cu2 I1 104.83(9) . 2_867
N2 Cu3 Cu2 139.1(3) . .
N2 Cu3 I4 108.9(3) . .
Cu2 Cu3 I4 111.49(10) . .
N2 Cu3 I2 108.5(4) . .
Cu2 Cu3 I2 57.80(7) . .
I4 Cu3 I2 116.54(8) . .
N2 Cu3 I3 107.0(3) . .
Cu2 Cu3 I3 58.08(8) . .
I4 Cu3 I3 102.22(7) . .
I2 Cu3 I3 113.17(7) . .
N2 Cu3 Cu5 127.6(3) . .
Cu2 Cu3 Cu5 81.63(10) . .
I4 Cu3 Cu5 56.85(6) . .
I2 Cu3 Cu5 59.69(7) . .
I3 Cu3 Cu5 124.89(8) . .
N6 Cu4 N3 151.6(5) 1_556 1_455
N6 Cu4 I3 102.8(4) 1_556 .
N3 Cu4 I3 103.2(3) 1_455 .
N6 Cu4 I4 99.2(4) 1_556 .
N3 Cu4 I4 93.6(4) 1_455 .
I3 Cu4 I4 86.32(7) . .
N7 Cu5 I4 109.4(3) 1_556 .
N7 Cu5 I5 114.8(3) 1_556 .
I4 Cu5 I5 112.33(8) . .
N7 Cu5 I2 108.4(3) 1_556 .
I4 Cu5 I2 115.98(8) . .
I5 Cu5 I2 95.53(7) . .
N7 Cu5 Cu3 127.6(4) 1_556 .
I4 Cu5 Cu3 58.57(6) . .
I5 Cu5 Cu3 116.62(8) . .
I2 Cu5 Cu3 57.41(7) . .
N7 Cu5 Cu6 125.3(3) 1_556 .
I4 Cu5 Cu6 57.55(6) . .
I5 Cu5 Cu6 55.38(7) . .
I2 Cu5 Cu6 125.32(8) . .
Cu3 Cu5 Cu6 92.65(7) . .
N7 Cu5 Cu7 86.1(3) 1_556 .
I4 Cu5 Cu7 89.09(8) . .
I5 Cu5 Cu7 47.96(6) . .
I2 Cu5 Cu7 142.82(9) . .
Cu3 Cu5 Cu7 137.88(9) . .
Cu6 Cu5 Cu7 45.34(6) . .
N4 Cu6 Cu7 149.4(4) 1_455 .
N4 Cu6 I6 107.8(4) 1_455 .
Cu7 Cu6 I6 58.03(7) . .
N4 Cu6 I5 114.5(4) 1_455 .
Cu7 Cu6 I5 59.31(7) . .
I6 Cu6 I5 113.47(8) . .
N4 Cu6 I4 101.1(4) 1_455 .
Cu7 Cu6 I4 109.12(9) . .
I6 Cu6 I4 109.39(9) . .
I5 Cu6 I4 109.79(8) . .
N4 Cu6 Cu5 128.5(4) 1_455 .
Cu7 Cu6 Cu5 75.54(8) . .
I6 Cu6 Cu5 122.57(8) . .
I5 Cu6 Cu5 56.07(6) . .
I4 Cu6 Cu5 54.28(6) . .
N5 Cu7 Cu6 161.9(4) 1_656 .
N5 Cu7 I6 122.3(4) 1_656 .
Cu6 Cu7 I6 64.29(7) . .
N5 Cu7 I5 114.3(4) 1_656 .
Cu6 Cu7 I5 63.60(8) . .
I6 Cu7 I5 123.14(8) . .
N5 Cu7 Cu5 104.7(4) 1_656 .
Cu6 Cu7 Cu5 59.13(7) . .
I6 Cu7 Cu5 114.13(8) . .
I5 Cu7 Cu5 51.26(6) . .
O3W Na O10 98.7(5) . 2_656
O3W Na O27 139.5(5) . .
O10 Na O27 121.8(4) 2_656 .
O3W Na O6 104.7(4) . .
O10 Na O6 100.1(4) 2_656 .
O27 Na O6 70.7(3) . .
O3W Na O20 86.7(4) . 2_656
O10 Na O20 78.6(3) 2_656 2_656
O27 Na O20 100.2(3) . 2_656
O6 Na O20 168.6(4) . 2_656
O3W Na O19 73.1(4) . .
O10 Na O19 160.8(4) 2_656 .
O27 Na O19 68.2(3) . .
O6 Na O19 66.4(3) . .
O20 Na O19 117.4(4) 2_656 .
O3W Na O9 139.2(4) . 2_656
O10 Na O9 48.1(3) 2_656 2_656
O27 Na O9 77.8(3) . 2_656
O6 Na O9 104.2(3) . 2_656
O20 Na O9 66.3(3) 2_656 2_656
O19 Na O9 146.0(3) . 2_656
O3W Na C60 121.1(5) . 2_656
O10 Na C60 24.0(4) 2_656 2_656
O27 Na C60 99.0(4) . 2_656
O6 Na C60 100.2(4) . 2_656
O20 Na C60 73.8(3) 2_656 2_656
O19 Na C60 163.6(4) . 2_656
O9 Na C60 24.5(3) 2_656 2_656
O3W Na La1 108.5(3) . .
O10 Na La1 136.6(3) 2_656 .
O27 Na La1 41.5(2) . .
O6 Na La1 41.2(2) . .
O20 Na La1 134.7(3) 2_656 .
O19 Na La1 38.89(18) . .
O9 Na La1 112.2(2) 2_656 .
C60 Na La1 124.7(3) 2_656 .
O3W Na La4 122.9(3) . 2_656
O10 Na La4 74.9(3) 2_656 2_656
O27 Na La4 72.6(2) . 2_656
O6 Na La4 132.4(3) . 2_656
O20 Na La4 36.2(2) 2_656 2_656
O19 Na La4 124.2(2) . 2_656
O9 Na La4 38.01(19) 2_656 2_656
C60 Na La4 57.1(3) 2_656 2_656
La1 Na La4 113.94(13) . 2_656
Cu1 I1 Cu1 59.41(9) 2_967 .
Cu1 I1 Cu2 108.60(9) 2_967 2_867
Cu1 I1 Cu2 90.14(9) . 2_867
Cu2 I2 Cu3 59.34(7) . .
Cu2 I2 Cu5 84.09(10) . .
Cu3 I2 Cu5 62.90(7) . .
Cu2 I2 Cu1 90.08(10) . 2_867
Cu3 I2 Cu1 110.53(6) . 2_867
Cu5 I2 Cu1 172.88(7) . 2_867
Cu2 I3 Cu3 58.96(7) . .
Cu2 I3 Cu4 119.16(10) . .
Cu3 I3 Cu4 89.73(8) . .
Cu5 I4 Cu3 64.58(7) . .
Cu5 I4 Cu6 68.17(7) . .
Cu3 I4 Cu6 102.71(7) . .
Cu5 I4 Cu4 124.62(7) . .
Cu3 I4 Cu4 78.07(6) . .
Cu6 I4 Cu4 164.30(6) . .
Cu7 I5 Cu6 57.09(6) . .
Cu7 I5 Cu5 80.78(8) . .
Cu6 I5 Cu5 68.55(7) . .
Cu7 I6 Cu6 57.68(6) . .
N1 C1 C3 124.6(16) . .
N1 C1 H1A 117.7 . .
C3 C1 H1A 117.7 . .
N1 C2 C4 120.5(13) . .
N1 C2 H2A 119.8 . .
C4 C2 H2A 119.8 . .
C1 C3 C5 117.9(15) . .
C1 C3 H3A 121.1 . .
C5 C3 H3A 121.1 . .
C5 C4 C2 123.1(16) . .
C5 C4 H4A 118.5 . .
C2 C4 H4A 118.5 . .
C4 C5 C3 116.3(14) . .
C4 C5 C6 124.2(14) . .
C3 C5 C6 119.5(13) . .
C7 C6 C8 117.8(13) . .
C7 C6 C5 123.5(14) . .
C8 C6 C5 118.7(12) . .
C9 C7 C6 120.9(14) . .
C9 C7 H7A 119.5 . .
C6 C7 H7A 119.5 . .
C6 C8 C10 121.9(13) . .
C6 C8 H8A 119.1 . .
C10 C8 H8A 119.1 . .
C7 C9 C11 121.3(13) . .
C7 C9 H9A 119.3 . .
C11 C9 H9A 119.3 . .
C11 C10 C8 119.3(14) . .
C11 C10 H10A 120.4 . .
C8 C10 H10A 120.4 . .
C10 C11 C9 118.7(12) . .
C10 C11 C12 120.4(14) . .
C9 C11 C12 120.9(13) . .
O2 C12 O1 124.9(14) . .
O2 C12 C11 119.7(13) . .
O1 C12 C11 115.4(13) . .
N2 C13 C15 124.6(14) . .
N2 C13 H13A 117.7 . .
C15 C13 H13A 117.7 . .
N2 C14 C16 126.0(15) . .
N2 C14 H14A 117.0 . .
C16 C14 H14A 117.0 . .
C13 C15 C17 119.3(14) . .
C13 C15 H15A 120.4 . .
C17 C15 H15A 120.4 . .
C14 C16 C17 118.9(14) . .
C14 C16 H16A 120.5 . .
C17 C16 H16A 120.5 . .
C16 C17 C15 116.0(12) . .
C16 C17 C18 122.7(13) . .
C15 C17 C18 121.3(13) . .
C20 C18 C19 117.2(12) . .
C20 C18 C17 120.4(13) . .
C19 C18 C17 122.4(13) . .
C21 C19 C18 122.6(13) . .
C21 C19 H19A 118.7 . .
C18 C19 H19A 118.7 . .
C18 C20 C22 121.3(13) . .
C18 C20 H20A 119.3 . .
C22 C20 H20A 119.3 . .
C19 C21 C23 119.6(13) . .
C19 C21 H21A 120.2 . .
C23 C21 H21A 120.2 . .
C23 C22 C20 120.1(13) . .
C23 C22 H22A 120.0 . .
C20 C22 H22A 120.0 . .
C21 C23 C22 119.1(12) . .
C21 C23 C24 119.4(12) . .
C22 C23 C24 121.5(12) . .
O3 C24 O4 119.0(10) . .
O3 C24 C23 118.8(11) . .
O4 C24 C23 122.2(11) . .
N3 C25 C27 122.2(13) . .
N3 C25 H25A 118.9 . .
C27 C25 H25A 118.9 . .
N3 C26 C28 122.1(12) . .
N3 C26 H26A 119.0 . .
C28 C26 H26A 119.0 . .
C25 C27 C29 121.2(13) . .
C25 C27 H27A 119.4 . .
C29 C27 H27A 119.4 . .
C29 C28 C26 120.2(13) . .
C29 C28 H28A 119.9 . .
C26 C28 H28A 119.9 . .
C28 C29 C27 116.6(12) . .
C28 C29 C30 121.1(12) . .
C27 C29 C30 122.3(12) . .
C32 C30 C31 117.7(11) . .
C32 C30 C29 120.0(11) . .
C31 C30 C29 122.2(11) . .
C33 C31 C30 122.1(11) . .
C33 C31 H31A 119.0 . .
C30 C31 H31A 119.0 . .
C34 C32 C30 120.9(12) . .
C34 C32 H32A 119.5 . .
C30 C32 H32A 119.5 . .
C31 C33 C35 120.2(11) . .
C31 C33 H33A 119.9 . .
C35 C33 H33A 119.9 . .
C32 C34 C35 120.3(11) . .
C32 C34 H34A 119.9 . .
C35 C34 H34A 119.9 . .
C33 C35 C34 118.8(11) . .
C33 C35 C36 122.3(11) . .
C34 C35 C36 119.0(10) . .
O6 C36 O5 121.3(11) . .
O6 C36 C35 121.0(10) . .
O5 C36 C35 117.4(11) . .
N4 C37 C39 123.4(15) . .
N4 C37 H37A 118.3 . .
C39 C37 H37A 118.3 . .
N4 C38 C40 121.9(15) . .
N4 C38 H38A 119.1 . .
C40 C38 H38A 119.1 . .
C37 C39 C41 121.3(15) . .
C37 C39 H39A 119.4 . .
C41 C39 H39A 119.4 . .
C38 C40 C41 121.0(15) . .
C38 C40 H40A 119.5 . .
C41 C40 H40A 119.5 . .
C39 C41 C40 114.5(13) . .
C39 C41 C42 123.4(14) . .
C40 C41 C42 122.1(14) . .
C43 C42 C44 117.7(12) . .
C43 C42 C41 121.9(13) . .
C44 C42 C41 120.3(13) . .
C42 C43 C45 122.1(13) . .
C42 C43 H43A 118.9 . .
C45 C43 H43A 118.9 . .
C46 C44 C42 121.4(13) . .
C46 C44 H44A 119.3 . .
C42 C44 H44A 119.3 . .
C47 C45 C43 119.3(13) . .
C47 C45 H45A 120.4 . .
C43 C45 H45A 120.4 . .
C44 C46 C47 119.2(12) . .
C44 C46 H46A 120.4 . .
C47 C46 H46A 120.4 . .
C45 C47 C46 120.2(11) . .
C45 C47 C48 121.5(12) . .
C46 C47 C48 118.1(11) . .
O7 C48 O8 126.6(11) . .
O7 C48 C47 117.3(11) . .
O8 C48 C47 116.1(12) . .
N5 C49 C51 124.2(14) . .
N5 C49 H49A 117.9 . .
C51 C49 H49A 117.9 . .
N5 C50 C52 121.8(14) . .
N5 C50 H50A 119.1 . .
C52 C50 H50A 119.1 . .
C49 C51 C53 119.8(14) . .
C49 C51 H51A 120.1 . .
C53 C51 H51A 120.1 . .
C53 C52 C50 121.1(14) . .
C53 C52 H52A 119.4 . .
C50 C52 H52A 119.4 . .
C52 C53 C51 116.9(13) . .
C52 C53 C54 120.1(13) . .
C51 C53 C54 123.1(13) . .
C56 C54 C55 118.6(12) . .
C56 C54 C53 121.7(12) . .
C55 C54 C53 119.6(13) . .
C57 C55 C54 120.5(14) . .
C57 C55 H55A 119.7 . .
C54 C55 H55A 119.7 . .
C58 C56 C54 120.4(13) . .
C58 C56 H56A 119.8 . .
C54 C56 H56A 119.8 . .
C59 C57 C55 121.0(14) . .
C59 C57 H57A 119.5 . .
C55 C57 H57A 119.5 . .
C56 C58 C59 120.6(13) . .
C56 C58 H58A 119.7 . .
C59 C58 H58A 119.7 . .
C57 C59 C58 118.8(12) . .
C57 C59 C60 120.9(12) . .
C58 C59 C60 120.3(13) . .
O9 C60 O10 124.8(11) . .
O9 C60 C59 116.8(12) . .
O10 C60 C59 118.4(12) . .
O9 C60 Na 75.1(7) . 2_656
O10 C60 Na 51.3(6) . 2_656
C59 C60 Na 162.8(9) . 2_656
N6 C61 C63 123.3(14) . .
N6 C61 H61A 118.3 . .
C63 C61 H61A 118.3 . .
N6 C62 C64 122.1(15) . .
N6 C62 H62A 119.0 . .
C64 C62 H62A 119.0 . .
C61 C63 C65 121.5(14) . .
C61 C63 H63A 119.2 . .
C65 C63 H63A 119.2 . .
C65 C64 C62 121.4(13) . .
C65 C64 H64A 119.3 . .
C62 C64 H64A 119.3 . .
C64 C65 C63 114.2(12) . .
C64 C65 C66 121.4(11) . .
C63 C65 C66 124.3(12) . .
C68 C66 C67 118.1(12) . .
C68 C66 C65 120.8(11) . .
C67 C66 C65 121.0(12) . .
C69 C67 C66 121.1(14) . .
C69 C67 H67A 119.4 . .
C66 C67 H67A 119.4 . .
C66 C68 C70 121.3(13) . .
C66 C68 H68A 119.3 . .
C70 C68 H68A 119.3 . .
C67 C69 C71 120.7(13) . .
C67 C69 H69A 119.7 . .
C71 C69 H69A 119.7 . .
C71 C70 C68 119.2(13) . .
C71 C70 H70A 120.4 . .
C68 C70 H70A 120.4 . .
C70 C71 C69 119.5(12) . .
C70 C71 C72 119.6(12) . .
C69 C71 C72 120.9(12) . .
O12 C72 O11 124.2(13) . .
O12 C72 C71 118.0(13) . .
O11 C72 C71 117.7(14) . .
N7 C73 C75 123.9(13) . .
N7 C73 H73A 118.1 . .
C75 C73 H73A 118.1 . .
N7 C74 C76 123.7(14) . .
N7 C74 H74A 118.2 . .
C76 C74 H74A 118.2 . .
C77 C75 C73 119.2(13) . .
C77 C75 H75A 120.4 . .
C73 C75 H75A 120.4 . .
C74 C76 C77 120.6(14) . .
C74 C76 H76A 119.7 . .
C77 C76 H76A 119.7 . .
C75 C77 C76 115.6(12) . .
C75 C77 C78 121.5(12) . .
C76 C77 C78 122.9(12) . .
C79 C78 C80 116.6(12) . .
C79 C78 C77 121.5(12) . .
C80 C78 C77 121.9(12) . .
C82 C79 C78 120.9(14) . .
C82 C79 H79A 119.6 . .
C78 C79 H79A 119.6 . .
C78 C80 C81 121.7(14) . .
C78 C80 H80A 119.2 . .
C81 C80 H80A 119.2 . .
C83 C81 C80 120.3(14) . .
C83 C81 H81A 119.8 . .
C80 C81 H81A 119.8 . .
C79 C82 C83 123.9(14) . .
C79 C82 H82A 118.1 . .
C83 C82 H82A 118.1 . .
C82 C83 C81 116.6(13) . .
C82 C83 C84 123.1(12) . .
C81 C83 C84 120.3(13) . .
O14 C84 O13 121.4(10) . .
O14 C84 C83 120.1(11) . .
O13 C84 C83 118.5(11) . .
N8 C85 C87 124.9(15) . .
N8 C85 H85A 117.6 . .
C87 C85 H85A 117.6 . .
N8 C86 C88 125.3(14) . .
N8 C86 H86A 117.4 . .
C88 C86 H86A 117.4 . .
C85 C87 C89 121.2(14) . .
C85 C87 H87A 119.4 . .
C89 C87 H87A 119.4 . .
C86 C88 C89 121.1(14) . .
C86 C88 H88A 119.5 . .
C89 C88 H88A 119.5 . .
C88 C89 C87 114.4(13) . .
C88 C89 C90 122.7(13) . .
C87 C89 C90 122.9(12) . .
C91 C90 C92 115.9(13) . .
C91 C90 C89 122.7(13) . .
C92 C90 C89 121.3(13) . .
C90 C91 C93 122.4(13) . .
C90 C91 H91A 118.8 . .
C93 C91 H91A 118.8 . .
C94 C92 C90 122.4(16) . .
C94 C92 H92A 118.8 . .
C90 C92 H92A 118.8 . .
C91 C93 C95 120.8(13) . .
C91 C93 H93A 119.6 . .
C95 C93 H93A 119.6 . .
C92 C94 C95 120.1(16) . .
C92 C94 H94A 119.9 . .
C95 C94 H94A 119.9 . .
C93 C95 C94 118.2(13) . .
C93 C95 C96 119.5(12) . .
C94 C95 C96 122.3(13) . .
O16 C96 O15 120.2(13) . .
O16 C96 C95 118.8(12) . .
O15 C96 C95 121.0(13) . .
O18 C97 O17 127.9(10) . .
O18 C97 C98 117.0(10) . .
O17 C97 C98 115.1(10) . .
O20 C98 O19 124.6(11) . .
O20 C98 C97 117.3(10) . .
O19 C98 C97 118.1(10) . .
O23 C99 O21 128.0(12) . .
O23 C99 C100 116.4(11) . .
O21 C99 C100 115.6(10) . .
O22 C100 O24 125.7(11) . .
O22 C100 C99 117.8(10) . .
O24 C100 C99 116.5(10) . .
O25 C101 O26 123.4(12) . .
O25 C101 C101 118.6(14) . 2_666
O26 C101 C101 118.0(15) . 2_666
O27 C102 O28 126.3(10) . .
O27 C102 C102 117.7(12) . 2_756
O28 C102 C102 115.9(12) . 2_756
C2 N1 C1 117.5(13) . .
C2 N1 Cu1 120.4(10) . .
C1 N1 Cu1 122.1(12) . .
C14 N2 C13 115.2(12) . .
C14 N2 Cu3 124.4(10) . .
C13 N2 Cu3 120.3(9) . .
C26 N3 C25 117.6(11) . .
C26 N3 Cu4 122.2(9) . 1_655
C25 N3 Cu4 120.2(9) . 1_655
C37 N4 C38 117.9(12) . .
C37 N4 Cu6 122.9(10) . 1_655
C38 N4 Cu6 118.4(11) . 1_655
C49 N5 C50 116.0(12) . .
C49 N5 Cu7 121.8(10) . 1_454
C50 N5 Cu7 122.1(10) . 1_454
C62 N6 C61 117.4(12) . .
C62 N6 Cu4 120.7(11) . 1_554
C61 N6 Cu4 121.6(10) . 1_554
C73 N7 C74 116.9(11) . .
C73 N7 Cu5 120.6(9) . 1_554
C74 N7 Cu5 122.4(9) . 1_554
C85 N8 C86 113.1(13) . .
C85 N8 Cu2 124.8(11) . 1_554
C86 N8 Cu2 122.1(10) . 1_554
C12 O1 La2 159.2(10) . .
C24 O3 La3 104.1(7) . .
C24 O4 La2 161.8(8) . .
C24 O4 La3 88.9(7) . .
La2 O4 La3 109.3(3) . .
C36 O5 La2 158.4(8) . .
C36 O5 La1 83.8(7) . .
La2 O5 La1 100.7(3) . .
C36 O6 Na 156.5(8) . .
C36 O6 La1 103.3(7) . .
Na O6 La1 100.2(3) . .
C48 O7 La1 144.3(8) . .
C48 O8 La4 129.0(8) . 1_655
C60 O9 La4 133.2(8) . .
C60 O9 Na 80.5(7) . 2_656
La4 O9 Na 94.8(3) . 2_656
C60 O10 Na 104.8(8) . 2_656
C72 O11 La3 149.5(11) . .
C72 O12 La4 119.7(10) . .
C84 O13 La4 170.4(8) . 1_655
C84 O13 La1 90.3(7) . .
La4 O13 La1 99.1(3) 1_655 .
C84 O14 La1 101.2(7) . .
C96 O15 La3 172.3(9) . .
C96 O15 La2 83.3(8) . .
La3 O15 La2 103.8(3) . .
C96 O16 La2 111.0(8) . .
C97 O17 La2 139.6(7) . .
C97 O17 La1 116.6(7) . .
La2 O17 La1 103.3(3) . .
C97 O18 La4 117.5(7) . .
C97 O18 La3 135.9(7) . .
La4 O18 La3 106.3(3) . .
C98 O19 La1 125.9(7) . .
C98 O19 Na 121.2(8) . .
La1 O19 Na 94.2(3) . .
C98 O20 La4 124.5(7) . .
C98 O20 Na 127.6(7) . 2_656
La4 O20 Na 106.8(3) . 2_656
C99 O21 La2 121.3(8) . .
C100 O22 La1 139.3(7) . .
C100 O22 La2 114.7(7) . .
La1 O22 La2 105.6(3) . .
C99 O23 La3 119.6(8) . 1_655
C100 O24 La4 135.6(7) . 1_655
C100 O24 La3 115.4(7) . 1_655
La4 O24 La3 109.0(3) 1_655 1_655
C101 O25 La3 117.0(8) . .
C101 O26 La3 116.9(8) . 2_666
C102 O27 Na 136.4(7) . .
C102 O27 La1 122.9(7) . .
Na O27 La1 100.7(3) . .
C102 O28 La4 135.7(7) . 2_656
C102 O28 La1 122.0(7) . 2_756
La4 O28 La1 100.5(2) 2_656 2_756
La1 O1W H1WB 109.7 . .
La1 O1W H1WC 109.5 . .
H1WB O1W H1WC 108.2 . .
La2 O2W H2WC 109.7 . .
La2 O2W H2WA 109.0 . .
H2WC O2W H2WA 109.8 . .
Na O3W H3WC 109.5 . .
Na O3W H3WA 109.4 . .
H3WC O3W H3WA 109.8 . .
H5WB O5W H5WA 109.8 . .
H6WD O6W H6WA 108.5 . .
H7WA O7W H7WB 107.2 . .
H8WA O8W H8WB 110.1 . .
H4WA O4W H4WB 116.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O19 2.441(8) .
La1 O7 2.501(9) .
La1 O22 2.578(8) .
La1 O6 2.593(8) .
La1 O14 2.608(8) .
La1 O27 2.612(8) .
La1 O28 2.641(8) 2_756
La1 O17 2.735(8) .
La1 O1W 2.762(11) .
La1 O13 2.826(9) .
La1 O5 2.997(10) .
La1 Na 3.877(5) .
La2 O1 2.393(8) .
La2 O21 2.466(9) .
La2 O5 2.469(9) .
La2 O16 2.475(9) .
La2 O4 2.476(9) .
La2 O2W 2.522(12) .
La2 O17 2.647(7) .
La2 O22 2.722(8) .
La2 O15 3.036(11) .
La3 O15 2.446(10) .
La3 O11 2.457(10) .
La3 O23 2.496(9) 1_455
La3 O3 2.527(8) .
La3 O26 2.532(9) 2_666
La3 O25 2.535(9) .
La3 O18 2.666(7) .
La3 O24 2.698(8) 1_455
La3 O4 2.825(9) .
La4 O20 2.454(8) .
La4 O9 2.457(9) .
La4 O12 2.462(10) .
La4 O13 2.484(8) 1_455
La4 O8 2.486(8) 1_455
La4 O24 2.537(8) 1_455
La4 O28 2.624(7) 2_656
La4 O18 2.659(7) .
La4 Na 3.976(5) 2_656
La4 La1 4.0469(9) 1_455
Cu1 N1 1.992(13) .
Cu1 Cu1 2.552(4) 2_967
Cu1 I1 2.571(2) 2_967
Cu1 I1 2.579(3) .
Cu1 I2 3.331(3) 2_867
Cu2 N8 1.970(12) 1_556
Cu2 I2 2.567(3) .
Cu2 I3 2.586(3) .
Cu2 Cu3 2.610(3) .
Cu2 I1 3.319(4) 2_867
Cu3 N2 2.023(10) .
Cu3 I4 2.695(2) .
Cu3 I2 2.700(2) .
Cu3 I3 2.713(2) .
Cu3 Cu5 2.852(3) .
Cu4 N6 1.930(11) 1_556
Cu4 N3 1.942(11) 1_455
Cu4 I3 2.750(2) .
Cu4 I4 3.368(3) .
Cu5 N7 2.048(10) 1_556
Cu5 I4 2.644(2) .
Cu5 I5 2.695(3) .
Cu5 I2 2.766(2) .
Cu5 Cu6 3.023(3) .
Cu5 Cu7 3.410(3) .
Cu6 N4 2.036(12) 1_455
Cu6 Cu7 2.505(2) .
Cu6 I6 2.671(2) .
Cu6 I5 2.672(3) .
Cu6 I4 2.748(2) .
Cu7 N5 1.971(11) 1_656
Cu7 I6 2.514(2) .
Cu7 I5 2.566(2) .
Na O3W 2.328(13) .
Na O10 2.412(11) 2_656
Na O27 2.423(9) .
Na O6 2.461(10) .
Na O20 2.497(9) 2_656
Na O19 2.841(10) .
Na O9 2.930(12) 2_656
Na C60 2.990(13) 2_656
Na La4 3.976(5) 2_656
I1 Cu1 2.571(2) 2_967
I1 Cu2 3.319(4) 2_867
I2 Cu1 3.331(3) 2_867
C1 N1 1.344(19) .
C1 C3 1.37(2) .
C1 H1A 0.9300 .
C2 N1 1.33(2) .
C2 C4 1.39(2) .
C2 H2A 0.9300 .
C3 C5 1.42(2) .
C3 H3A 0.9300 .
C4 C5 1.35(2) .
C4 H4A 0.9300 .
C5 C6 1.515(19) .
C6 C7 1.383(19) .
C6 C8 1.39(2) .
C7 C9 1.37(2) .
C7 H7A 0.9300 .
C8 C10 1.395(19) .
C8 H8A 0.9300 .
C9 C11 1.40(2) .
C9 H9A 0.9300 .
C10 C11 1.378(19) .
C10 H10A 0.9300 .
C11 C12 1.503(19) .
C12 O2 1.24(2) .
C12 O1 1.268(17) .
C13 N2 1.333(18) .
C13 C15 1.371(18) .
C13 H13A 0.9300 .
C14 N2 1.306(19) .
C14 C16 1.374(19) .
C14 H14A 0.9300 .
C15 C17 1.405(19) .
C15 H15A 0.9300 .
C16 C17 1.386(19) .
C16 H16A 0.9300 .
C17 C18 1.480(17) .
C18 C20 1.39(2) .
C18 C19 1.40(2) .
C19 C21 1.391(19) .
C19 H19A 0.9300 .
C20 C22 1.411(17) .
C20 H20A 0.9300 .
C21 C23 1.395(18) .
C21 H21A 0.9300 .
C22 C23 1.397(18) .
C22 H22A 0.9300 .
C23 C24 1.470(16) .
C24 O3 1.253(15) .
C24 O4 1.288(15) .
C25 N3 1.351(18) .
C25 C27 1.353(19) .
C25 H25A 0.9300 .
C26 N3 1.330(19) .
C26 C28 1.387(19) .
C26 H26A 0.9300 .
C27 C29 1.376(19) .
C27 H27A 0.9300 .
C28 C29 1.375(18) .
C28 H28A 0.9300 .
C29 C30 1.491(17) .
C30 C32 1.388(18) .
C30 C31 1.404(17) .
C31 C33 1.362(17) .
C31 H31A 0.9300 .
C32 C34 1.382(17) .
C32 H32A 0.9300 .
C33 C35 1.389(17) .
C33 H33A 0.9300 .
C34 C35 1.408(17) .
C34 H34A 0.9300 .
C35 C36 1.497(15) .
C36 O6 1.250(15) .
C36 O5 1.274(14) .
C37 N4 1.34(2) .
C37 C39 1.351(18) .
C37 H37A 0.9300 .
C38 N4 1.34(2) .
C38 C40 1.38(2) .
C38 H38A 0.9300 .
C39 C41 1.41(2) .
C39 H39A 0.9300 .
C40 C41 1.41(2) .
C40 H40A 0.9300 .
C41 C42 1.454(18) .
C42 C43 1.39(2) .
C42 C44 1.393(19) .
C43 C45 1.393(19) .
C43 H43A 0.9300 .
C44 C46 1.382(17) .
C44 H44A 0.9300 .
C45 C47 1.366(19) .
C45 H45A 0.9300 .
C46 C47 1.413(18) .
C46 H46A 0.9300 .
C47 C48 1.529(16) .
C48 O7 1.236(16) .
C48 O8 1.263(16) .
C49 N5 1.350(19) .
C49 C51 1.36(2) .
C49 H49A 0.9300 .
C50 N5 1.362(19) .
C50 C52 1.383(19) .
C50 H50A 0.9300 .
C51 C53 1.38(2) .
C51 H51A 0.9300 .
C52 C53 1.38(2) .
C52 H52A 0.9300 .
C53 C54 1.480(18) .
C54 C56 1.390(19) .
C54 C55 1.40(2) .
C55 C57 1.39(2) .
C55 H55A 0.9300 .
C56 C58 1.382(18) .
C56 H56A 0.9300 .
C57 C59 1.37(2) .
C57 H57A 0.9300 .
C58 C59 1.409(18) .
C58 H58A 0.9300 .
C59 C60 1.508(16) .
C60 O9 1.255(16) .
C60 O10 1.256(17) .
C60 Na 2.990(13) 2_656
C61 N6 1.33(2) .
C61 C63 1.369(19) .
C61 H61A 0.9300 .
C62 N6 1.32(2) .
C62 C64 1.42(2) .
C62 H62A 0.9300 .
C63 C65 1.401(18) .
C63 H63A 0.9300 .
C64 C65 1.380(19) .
C64 H64A 0.9300 .
C65 C66 1.497(16) .
C66 C68 1.373(19) .
C66 C67 1.407(19) .
C67 C69 1.35(2) .
C67 H67A 0.9300 .
C68 C70 1.396(18) .
C68 H68A 0.9300 .
C69 C71 1.39(2) .
C69 H69A 0.9300 .
C70 C71 1.385(19) .
C70 H70A 0.9300 .
C71 C72 1.516(17) .
C72 O12 1.243(19) .
C72 O11 1.244(18) .
C73 N7 1.276(18) .
C73 C75 1.415(18) .
C73 H73A 0.9300 .
C74 N7 1.33(2) .
C74 C76 1.360(19) .
C74 H74A 0.9300 .
C75 C77 1.376(19) .
C75 H75A 0.9300 .
C76 C77 1.379(19) .
C76 H76A 0.9300 .
C77 C78 1.493(16) .
C78 C79 1.38(2) .
C78 C80 1.40(2) .
C79 C82 1.372(19) .
C79 H79A 0.9300 .
C80 C81 1.410(19) .
C80 H80A 0.9300 .
C81 C83 1.385(19) .
C81 H81A 0.9300 .
C82 C83 1.37(2) .
C82 H82A 0.9300 .
C83 C84 1.506(16) .
C84 O14 1.243(15) .
C84 O13 1.259(14) .
C85 N8 1.36(2) .
C85 C87 1.36(2) .
C85 H85A 0.9300 .
C86 N8 1.37(2) .
C86 C88 1.37(2) .
C86 H86A 0.9300 .
C87 C89 1.42(2) .
C87 H87A 0.9300 .
C88 C89 1.37(2) .
C88 H88A 0.9300 .
C89 C90 1.491(18) .
C90 C91 1.37(2) .
C90 C92 1.41(2) .
C91 C93 1.376(19) .
C91 H91A 0.9300 .
C92 C94 1.36(2) .
C92 H92A 0.9300 .
C93 C95 1.377(19) .
C93 H93A 0.9300 .
C94 C95 1.39(2) .
C94 H94A 0.9300 .
C95 C96 1.476(18) .
C96 O16 1.257(17) .
C96 O15 1.270(17) .
C97 O18 1.247(14) .
C97 O17 1.272(14) .
C97 C98 1.546(16) .
C98 O20 1.250(14) .
C98 O19 1.250(14) .
C99 O23 1.243(15) .
C99 O21 1.261(15) .
C99 C100 1.539(17) .
C100 O22 1.254(13) .
C100 O24 1.275(14) .
C101 O25 1.253(16) .
C101 O26 1.275(15) .
C101 C101 1.49(3) 2_666
C102 O27 1.245(14) .
C102 O28 1.267(13) .
C102 C102 1.55(2) 2_756
N3 Cu4 1.942(11) 1_655
N4 Cu6 2.036(12) 1_655
N5 Cu7 1.971(11) 1_454
N6 Cu4 1.930(11) 1_554
N7 Cu5 2.048(10) 1_554
N8 Cu2 1.970(12) 1_554
O8 La4 2.486(8) 1_655
O9 Na 2.930(12) 2_656
O10 Na 2.412(11) 2_656
O13 La4 2.484(8) 1_655
O20 Na 2.497(9) 2_656
O23 La3 2.496(9) 1_655
O24 La4 2.537(8) 1_655
O24 La3 2.698(8) 1_655
O26 La3 2.532(9) 2_666
O28 La4 2.624(7) 2_656
O28 La1 2.641(8) 2_756
O1W H1WB 0.8500 .
O1W H1WC 0.8500 .
O2W H2WC 0.8500 .
O2W H2WA 0.8501 .
O3W H3WC 0.8502 .
O3W H3WA 0.8497 .
O5W H5WB 0.8501 .
O5W H5WA 0.8501 .
O6W H6WD 0.8500 .
O6W H6WA 0.8500 .
O7W H7WA 0.8499 .
O7W H7WB 0.8500 .
O8W H8WA 0.8498 .
O8W H8WB 0.8500 .
O4W H4WA 0.8500 .
O4W H4WB 0.8500 .
