#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:02:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180488 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/57/7215715.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_7215715
loop_
_publ_author_name
'Fang, Wei-Hui'
'Yang, Guo-Yu'
_publ_section_title
;
 Heterometal--organic framework with pcu net constructed from mixed linear
 ligands
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4091
_journal_paper_doi               10.1039/c4ce00282b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C124 H84 Cu2 La2 N10 O28'
_chemical_formula_weight         2566.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.01(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.130(5)
_cell_length_b                   11.761(2)
_cell_length_c                   43.999(13)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0930
_cell_volume                     11061(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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.1388
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            70548
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5175
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         4.626
_refine_diff_density_min         -3.589
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.00202(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1494
_refine_ls_number_reflns         24874
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1368P)²+63.8023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2648
_reflns_number_gt                19645
_reflns_number_total             24874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00282b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        11061(4)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7215715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
La1 La 0.44757(2) 0.41075(4) 0.199456(12) 0.02733(14) Uani 1 1 d .
La2 La 0.05093(2) 0.44106(4) 0.300512(12) 0.02501(14) Uani 0.95 1 d P
La2' La 0.0522(4) 0.5703(8) 0.3004(2) 0.0282(17) Uani 0.05 1 d P
Cu1 Cu 0.56404(5) 0.39759(8) 0.31313(3) 0.0319(2) Uani 1 1 d .
Cu2 Cu -0.06596(5) 0.42108(8) 0.18649(3) 0.0297(2) Uani 1 1 d .
C1 C 0.1416(4) 0.4372(8) -0.1169(2) 0.037(2) Uani 1 1 d .
H1B H 0.1247 0.3769 -0.1342 0.045 Uiso 1 1 calc R
C2 C 0.1499(6) 0.6288(9) -0.1046(3) 0.051(2) Uani 1 1 d .
H2B H 0.1394 0.7030 -0.1138 0.061 Uiso 1 1 calc R
C3 C 0.1845(6) 0.4160(11) -0.0765(3) 0.058(3) Uani 1 1 d .
H3A H 0.1965 0.3418 -0.0676 0.069 Uiso 1 1 calc R
C4 C 0.1900(6) 0.6110(11) -0.0656(3) 0.060(3) Uani 1 1 d .
H4A H 0.2050 0.6728 -0.0489 0.072 Uiso 1 1 calc R
C5 C 0.2084(5) 0.5035(10) -0.0508(3) 0.047(2) Uani 1 1 d .
C6 C 0.2489(5) 0.4813(9) -0.0085(2) 0.048(3) Uani 1 1 d .
C7 C 0.2886(5) 0.3872(10) 0.0081(3) 0.051(3) Uani 1 1 d .
H7B H 0.2902 0.3364 -0.0074 0.061 Uiso 1 1 calc R
C8 C 0.2455(6) 0.5477(12) 0.0158(4) 0.063(3) Uani 1 1 d .
H8A H 0.2161 0.6058 0.0053 0.076 Uiso 1 1 calc R
C9 C 0.3266(6) 0.3683(10) 0.0485(3) 0.056(3) Uani 1 1 d .
H9A H 0.3534 0.3061 0.0591 0.067 Uiso 1 1 calc R
C10 C 0.2836(5) 0.5319(10) 0.0547(3) 0.048(2) Uani 1 1 d .
H10A H 0.2820 0.5842 0.0699 0.058 Uiso 1 1 calc R
C11 C 0.3242(6) 0.4420(8) 0.0724(3) 0.047(2) Uani 1 1 d .
C12 C 0.3647(6) 0.4244(8) 0.1146(3) 0.047(2) Uani 1 1 d .
C13 C 0.8336(5) 0.3208(10) 0.1851(3) 0.043(2) Uani 1 1 d .
H13B H 0.8490 0.2531 0.1830 0.052 Uiso 1 1 calc R
C14 C 0.8373(4) 0.5156(10) 0.1896(3) 0.044(3) Uani 1 1 d .
H14A H 0.8555 0.5843 0.1909 0.052 Uiso 1 1 calc R
C15 C 0.7838(5) 0.3187(9) 0.1860(4) 0.048(3) Uani 1 1 d .
H15B H 0.7664 0.2490 0.1848 0.057 Uiso 1 1 calc R
C16 C 0.7869(4) 0.5164(9) 0.1902(3) 0.036(2) Uani 1 1 d .
H16A H 0.7715 0.5854 0.1915 0.043 Uiso 1 1 calc R
C17 C 0.7591(5) 0.4160(9) 0.1889(3) 0.041(2) Uani 1 1 d .
C18 C 0.7052(5) 0.4116(9) 0.1901(3) 0.039(2) Uani 1 1 d .
C19 C 0.6967(5) 0.3232(9) 0.2068(4) 0.051(3) Uani 1 1 d .
H19B H 0.7240 0.2616 0.2164 0.061 Uiso 1 1 calc R
C20 C 0.6631(5) 0.5032(9) 0.1751(4) 0.051(3) Uani 1 1 d .
H20A H 0.6672 0.5641 0.1633 0.061 Uiso 1 1 calc R
C21 C 0.6485(5) 0.3234(9) 0.2096(3) 0.044(2) Uani 1 1 d .
H21A H 0.6432 0.2618 0.2206 0.052 Uiso 1 1 calc R
C22 C 0.6149(5) 0.5010(9) 0.1783(4) 0.050(3) Uani 1 1 d .
H22A H 0.5863 0.5604 0.1679 0.060 Uiso 1 1 calc R
C23 C 0.6089(5) 0.4137(10) 0.1962(4) 0.042(2) Uani 1 1 d .
C24 C 0.5557(5) 0.4137(9) 0.1984(4) 0.041(2) Uani 1 1 d .
C25 C 0.4713(5) 0.5031(9) 0.3183(4) 0.044(3) Uani 1 1 d .
H25A H 0.4900 0.5702 0.3190 0.053 Uiso 1 1 calc R
C26 C 0.4622(6) 0.3092(9) 0.3136(4) 0.049(3) Uani 1 1 d .
H26A H 0.4772 0.2390 0.3128 0.059 Uiso 1 1 calc R
C27 C 0.4220(5) 0.5083(8) 0.3197(3) 0.039(2) Uani 1 1 d .
H27A H 0.4113 0.5779 0.3243 0.047 Uiso 1 1 calc R
C28 C 0.4117(5) 0.3113(8) 0.3123(4) 0.045(3) Uani 1 1 d .
H28A H 0.3920 0.2434 0.3099 0.054 Uiso 1 1 calc R
C29 C 0.3881(5) 0.4131(9) 0.3145(4) 0.042(2) Uani 1 1 d .
C30 C 0.3314(5) 0.4231(10) 0.3129(3) 0.041(2) Uani 1 1 d .
C31 C 0.3251(5) 0.5038(9) 0.3328(3) 0.047(2) Uani 1 1 d .
H31A H 0.3574 0.5548 0.3488 0.056 Uiso 1 1 calc R
C32 C 0.2820(5) 0.3406(10) 0.2904(4) 0.053(3) Uani 1 1 d .
H32A H 0.2859 0.2828 0.2776 0.064 Uiso 1 1 calc R
C33 C 0.2705(5) 0.5098(9) 0.3293(4) 0.050(3) Uani 1 1 d .
H33A H 0.2663 0.5673 0.3421 0.060 Uiso 1 1 calc R
C34 C 0.2283(5) 0.3485(9) 0.2880(3) 0.046(2) Uani 1 1 d .
H34A H 0.1961 0.2962 0.2732 0.056 Uiso 1 1 calc R
C35 C 0.2226(5) 0.4332(9) 0.3074(3) 0.038(2) Uani 1 1 d .
C36 C 0.1633(5) 0.4444(9) 0.3035(4) 0.042(2) Uani 1 1 d .
C37 C 0.0344(5) 0.5084(10) 0.1867(4) 0.047(3) Uani 1 1 d .
H37A H 0.0196 0.5773 0.1885 0.056 Uiso 1 1 calc R
C38 C 0.0288(5) 0.3156(9) 0.1817(3) 0.042(2) Uani 1 1 d .
H38A H 0.0088 0.2482 0.1794 0.051 Uiso 1 1 calc R
C39 C 0.0849(7) 0.5082(10) 0.1868(4) 0.059(4) Uani 1 1 d .
H39A H 0.1017 0.5774 0.1871 0.071 Uiso 1 1 calc R
C40 C 0.0807(5) 0.3091(9) 0.1825(4) 0.044(3) Uani 1 1 d .
H40A H 0.0948 0.2395 0.1804 0.053 Uiso 1 1 calc R
C41 C 0.1112(5) 0.4112(10) 0.1864(3) 0.042(2) Uani 1 1 d .
C42 C 0.1687(5) 0.4134(11) 0.1887(4) 0.051(3) Uani 1 1 d .
C43 C 0.1790(5) 0.3251(10) 0.1713(3) 0.049(2) Uani 1 1 d .
H43A H 0.1492 0.2680 0.1577 0.059 Uiso 1 1 calc R
C44 C 0.2154(5) 0.4916(10) 0.2101(4) 0.051(3) Uani 1 1 d .
H44A H 0.2107 0.5478 0.2230 0.061 Uiso 1 1 calc R
C45 C 0.2331(5) 0.3232(10) 0.1745(4) 0.054(3) Uani 1 1 d .
H45A H 0.2386 0.2668 0.1620 0.065 Uiso 1 1 calc R
C46 C 0.2695(5) 0.4905(9) 0.2133(3) 0.047(2) Uani 1 1 d .
H46A H 0.2993 0.5473 0.2270 0.057 Uiso 1 1 calc R
C47 C 0.2788(5) 0.4051(10) 0.1961(4) 0.047(3) Uani 1 1 d .
C48 C 0.3397(5) 0.4034(10) 0.2004(4) 0.046(3) Uani 1 1 d .
C49 C 0.3627(5) 0.4660(8) 0.6153(2) 0.0402(19) Uani 1 1 d .
H49A H 0.3821 0.4039 0.6318 0.048 Uiso 1 1 calc R
C50 C 0.3449(5) 0.6640(8) 0.6061(3) 0.046(3) Uani 1 1 d .
H50A H 0.3515 0.7366 0.6163 0.055 Uiso 1 1 calc R
C51 C 0.3201(6) 0.4499(9) 0.5751(3) 0.052(3) Uani 1 1 d .
H51A H 0.3119 0.3765 0.5652 0.062 Uiso 1 1 calc R
C52 C 0.3045(6) 0.6463(9) 0.5666(3) 0.056(3) Uani 1 1 d .
H52A H 0.2857 0.7084 0.5501 0.067 Uiso 1 1 calc R
C53 C 0.2915(5) 0.5369(9) 0.5511(3) 0.046(2) Uani 1 1 d .
C54 C 0.2483(5) 0.5170(10) 0.5082(3) 0.049(3) Uani 1 1 d .
C55 C 0.2612(6) 0.4297(12) 0.4924(4) 0.065(3) Uani 1 1 d .
H55A H 0.2953 0.3821 0.5085 0.078 Uiso 1 1 calc R
C56 C 0.1972(5) 0.5866(11) 0.4832(3) 0.057(3) Uani 1 1 d .
H56A H 0.1889 0.6461 0.4934 0.068 Uiso 1 1 calc R
C57 C 0.2222(6) 0.4145(10) 0.4522(3) 0.056(3) Uani 1 1 d .
H57A H 0.2315 0.3568 0.4420 0.067 Uiso 1 1 calc R
C58 C 0.1579(5) 0.5704(11) 0.4434(3) 0.055(3) Uani 1 1 d .
H58A H 0.1234 0.6174 0.4274 0.066 Uiso 1 1 calc R
C59 C 0.1710(6) 0.4816(9) 0.4275(3) 0.047(2) Uani 1 1 d .
C60 C 0.1259(5) 0.4612(9) 0.3846(3) 0.044(2) Uani 1 1 d .
C61 C -0.3386(5) 0.4928(10) 0.3130(3) 0.043(3) Uani 1 1 d .
H61A H -0.3547 0.5589 0.3155 0.052 Uiso 1 1 calc R
C62 C -0.3380(5) 0.2996(9) 0.3094(3) 0.043(2) Uani 1 1 d .
H62A H -0.3545 0.2294 0.3086 0.051 Uiso 1 1 calc R
C63 C -0.2900(5) 0.5025(10) 0.3101(3) 0.046(3) Uani 1 1 d .
H63A H -0.2760 0.5739 0.3094 0.055 Uiso 1 1 calc R
C64 C -0.2885(5) 0.3030(10) 0.3077(4) 0.048(3) Uani 1 1 d .
H64A H -0.2724 0.2357 0.3059 0.057 Uiso 1 1 calc R
C65 C -0.2634(5) 0.4060(10) 0.3085(3) 0.046(3) Uani 1 1 d .
C66 C -0.2109(5) 0.4102(9) 0.3059(3) 0.041(2) Uani 1 1 d .
C67 C -0.2050(5) 0.5058(10) 0.2888(3) 0.048(2) Uani 1 1 d .
H67A H -0.2333 0.5655 0.2797 0.058 Uiso 1 1 calc R
C68 C -0.1688(6) 0.3254(10) 0.3182(4) 0.056(3) Uani 1 1 d .
H68A H -0.1722 0.2614 0.3293 0.067 Uiso 1 1 calc R
C69 C -0.1571(4) 0.5112(8) 0.2854(3) 0.040(2) Uani 1 1 d .
H69A H -0.1542 0.5737 0.2736 0.048 Uiso 1 1 calc R
C70 C -0.1214(5) 0.3292(9) 0.3153(4) 0.054(3) Uani 1 1 d .
H70A H -0.0939 0.2684 0.3239 0.065 Uiso 1 1 calc R
C71 C -0.1144(5) 0.4245(10) 0.2993(4) 0.041(2) Uani 1 1 d .
C72 C -0.0609(5) 0.4278(9) 0.2976(4) 0.042(2) Uani 1 1 d .
C73 C 0.5400(8) 0.3841(11) 0.0663(5) 0.076(4) Uani 1 1 d .
H73A H 0.5597 0.3509 0.0572 0.091 Uiso 1 1 calc R
C74 C 0.4890(6) 0.3676(12) 0.0921(5) 0.077(5) Uani 1 1 d .
H74A H 0.4731 0.3218 0.1015 0.093 Uiso 1 1 calc R
C75 C 0.5333(7) 0.5007(9) 0.0648(4) 0.060(3) Uani 1 1 d .
H75A H 0.5491 0.5444 0.0549 0.072 Uiso 1 1 calc R
C76 C 0.4795(7) 0.4850(10) 0.0912(4) 0.060(3) Uani 1 1 d .
H76A H 0.4580 0.5161 0.0994 0.072 Uiso 1 1 calc R
C77 C 0.5043(6) 0.5532(9) 0.0774(4) 0.055(3) Uani 1 1 d .
C78 C 0.4987(6) 0.6774(10) 0.0767(4) 0.055(3) Uani 1 1 d .
C79 C 0.5454(6) 0.7502(9) 0.0822(4) 0.056(3) Uani 1 1 d .
H79A H 0.5801 0.7190 0.0857 0.067 Uiso 1 1 calc R
C80 C 0.4472(6) 0.7331(11) 0.0717(5) 0.071(4) Uani 1 1 d .
H80A H 0.4150 0.6898 0.0677 0.086 Uiso 1 1 calc R
C81 C 0.5400(5) 0.8673(9) 0.0824(4) 0.054(3) Uani 1 1 d .
H81A H 0.5709 0.9125 0.0855 0.065 Uiso 1 1 calc R
C82 C 0.4446(7) 0.8515(10) 0.0728(5) 0.075(4) Uani 1 1 d .
H82A H 0.4108 0.8853 0.0696 0.090 Uiso 1 1 calc R
C83 C 0.4910(6) 0.9195(9) 0.0783(4) 0.049(3) Uani 1 1 d .
C84 C 0.4840(6) 1.0452(9) 0.0765(4) 0.057(3) Uani 1 1 d .
C85 C 0.2188(13) 0.2454(18) 0.0885(8) 0.123(8) Uani 1 1 d U
H85A H 0.2577 0.2148 0.1081 0.147 Uiso 1 1 calc R
C86 C 0.1205(16) 0.221(3) 0.0357(9) 0.163(12) Uani 1 1 d .
H86A H 0.0870 0.1755 0.0173 0.196 Uiso 1 1 calc R
C87 C 0.2131(9) 0.3522(13) 0.0876(5) 0.086(5) Uani 1 1 d .
H87A H 0.2474 0.3937 0.1074 0.103 Uiso 1 1 calc R
C88 C 0.1115(11) 0.3409(18) 0.0319(6) 0.141(10) Uani 1 1 d .
H88A H 0.0733 0.3705 0.0112 0.169 Uiso 1 1 calc R
C89 C 0.1590(8) 0.4138(14) 0.0587(5) 0.082(4) Uani 1 1 d .
C90 C 0.1557(6) 0.5344(10) 0.0575(4) 0.057(3) Uani 1 1 d .
C91 C 0.1977(7) 0.6035(15) 0.0920(4) 0.076(4) Uani 1 1 d .
H91A H 0.2248 0.5697 0.1161 0.091 Uiso 1 1 calc R
C92 C 0.1132(9) 0.5986(15) 0.0237(5) 0.094(6) Uani 1 1 d .
H92A H 0.0840 0.5601 0.0008 0.113 Uiso 1 1 calc R
C93 C 0.1963(8) 0.7168(13) 0.0882(5) 0.078(4) Uani 1 1 d .
H93A H 0.2267 0.7594 0.1097 0.093 Uiso 1 1 calc R
C94 C 0.1132(9) 0.7104(14) 0.0232(5) 0.089(5) Uani 1 1 d .
H94A H 0.0843 0.7487 0.0002 0.106 Uiso 1 1 calc R
C95 C 0.1548(9) 0.7712(11) 0.0560(5) 0.076(4) Uani 1 1 d .
C96 C 0.1506(11) 0.9038(13) 0.0518(8) 0.096(5) Uani 1 1 d U
C97 C 0.0379(8) 1.0003(10) 0.0675(5) 0.079(5) Uani 1 1 d .
H97A H 0.0565 1.0352 0.0580 0.095 Uiso 1 1 calc R
C98 C -0.0021(8) 1.0155(11) 0.0998(4) 0.071(4) Uani 1 1 d .
H98A H -0.0131 1.0610 0.1120 0.086 Uiso 1 1 calc R
C99 C 0.0308(8) 0.8845(13) 0.0643(6) 0.086(5) Uani 1 1 d .
H99A H 0.0409 0.8428 0.0509 0.103 Uiso 1 1 calc R
C100 C -0.0093(7) 0.8990(9) 0.0994(4) 0.063(3) Uani 1 1 d .
H10B H -0.0256 0.8664 0.1107 0.076 Uiso 1 1 calc R
C101 C 0.0086(6) 0.8316(10) 0.0815(4) 0.057(3) Uani 1 1 d .
C102 C 0.0028(6) 0.7041(10) 0.0818(4) 0.059(3) Uani 1 1 d .
C103 C 0.0456(6) 0.6327(10) 0.0835(5) 0.066(4) Uani 1 1 d .
H10H H 0.0777 0.6657 0.0845 0.079 Uiso 1 1 calc R
C104 C -0.0449(7) 0.6503(12) 0.0798(5) 0.071(4) Uani 1 1 d .
H10C H -0.0746 0.6943 0.0785 0.085 Uiso 1 1 calc R
C105 C 0.0424(6) 0.5152(10) 0.0837(4) 0.060(3) Uani 1 1 d .
H10F H 0.0723 0.4707 0.0854 0.073 Uiso 1 1 calc R
C106 C -0.0492(7) 0.5361(11) 0.0795(5) 0.072(4) Uani 1 1 d .
H10E H -0.0817 0.5029 0.0781 0.087 Uiso 1 1 calc R
C107 C -0.0051(6) 0.4660(10) 0.0814(4) 0.052(3) Uani 1 1 d .
C108 C -0.0116(6) 0.3411(11) 0.0818(4) 0.063(3) Uani 1 1 d .
C109 C 0.3052(7) 0.6705(10) 0.4253(5) 0.076(4) Uani 1 1 d .
H10G H 0.2722 0.7173 0.4070 0.092 Uiso 1 1 calc R
C110 C 0.4065(8) 0.6500(11) 0.4781(5) 0.078(4) Uani 1 1 d .
H11H H 0.4435 0.6832 0.4989 0.094 Uiso 1 1 calc R
C111 C 0.2972(7) 0.5486(9) 0.4215(4) 0.058(3) Uani 1 1 d .
H11I H 0.2584 0.5160 0.4029 0.070 Uiso 1 1 calc R
C112 C 0.4055(7) 0.5293(11) 0.4742(4) 0.069(4) Uani 1 1 d .
H12A H 0.4415 0.4854 0.4898 0.083 Uiso 1 1 calc R
C113 C 0.3494(6) 0.4826(9) 0.4467(3) 0.047(2) Uani 1 1 d .
C114 C 0.3427(6) 0.3518(7) 0.4427(4) 0.057(3) Uani 1 1 d .
C115 C 0.3831(6) 0.2856(9) 0.4759(3) 0.053(3) Uani 1 1 d .
H11A H 0.4129 0.3194 0.4997 0.064 Uiso 1 1 calc R
C116 C 0.2987(6) 0.3028(11) 0.4084(4) 0.061(3) Uani 1 1 d .
H11C H 0.2714 0.3481 0.3868 0.074 Uiso 1 1 calc R
C117 C 0.3770(6) 0.1649(10) 0.4721(4) 0.061(3) Uani 1 1 d .
H11B H 0.4031 0.1190 0.4936 0.073 Uiso 1 1 calc R
C118 C 0.2934(6) 0.1806(11) 0.4047(4) 0.061(3) Uani 1 1 d .
H11D H 0.2639 0.1459 0.3811 0.074 Uiso 1 1 calc R
C119 C 0.3338(5) 0.1173(9) 0.4376(4) 0.050(3) Uani 1 1 d .
C120 C 0.3239(6) -0.0084(9) 0.4320(4) 0.054(3) Uani 1 1 d .
C121 C 0.5209(4) 0.6299(6) 0.2704(2) 0.0307(15) Uani 1 1 d .
C122 C 0.4818(4) 0.6938(6) 0.2318(2) 0.0294(14) Uani 1 1 d .
C123 C 0.0204(4) 0.7223(5) 0.26723(19) 0.0223(13) Uani 1 1 d .
C124 C -0.0216(4) 0.6564(6) 0.22809(19) 0.0273(14) Uani 1 1 d .
N1 N 0.1256(4) 0.5438(6) -0.12966(18) 0.0345(16) Uani 1 1 d .
N2 N 0.8603(4) 0.4201(8) 0.1871(2) 0.0363(18) Uani 1 1 d .
N3 N 0.4927(4) 0.4039(8) 0.3161(3) 0.041(2) Uani 1 1 d .
N4 N 0.0060(4) 0.4123(8) 0.1840(3) 0.0400(19) Uani 1 1 d .
N5 N 0.3749(4) 0.5717(6) 0.62970(19) 0.0354(15) Uani 1 1 d .
N6 N -0.3628(4) 0.3936(9) 0.3122(2) 0.042(2) Uani 1 1 d .
N7 N 0.5181(5) 0.3167(8) 0.0809(4) 0.066(3) Uani 1 1 d .
N8 N 0.1721(13) 0.171(2) 0.0632(8) 0.149(9) Uani 1 1 d U
N9 N 0.0199(6) 1.0643(10) 0.0833(4) 0.077(3) Uani 1 1 d .
N10 N 0.3592(7) 0.7171(9) 0.4546(4) 0.082(4) Uani 1 1 d .
O1 O 0.3995(4) 0.3416(6) 0.1297(2) 0.060(2) Uani 1 1 d .
O2 O 0.3608(4) 0.4979(6) 0.1344(2) 0.0529(19) Uani 1 1 d .
O3 O 0.5203(4) 0.4987(6) 0.1861(3) 0.059(2) Uani 1 1 d .
O4 O 0.5489(3) 0.3331(7) 0.2140(2) 0.0513(19) Uani 1 1 d .
O5 O 0.1598(4) 0.5185(8) 0.3219(3) 0.070(3) Uani 1 1 d .
O6 O 0.1205(4) 0.3768(9) 0.2824(3) 0.070(3) Uani 1 1 d .
O7 O 0.3772(4) 0.4827(7) 0.2174(3) 0.056(2) Uani 1 1 d .
O8 O 0.3463(4) 0.3225(7) 0.1845(3) 0.063(2) Uani 1 1 d .
O9 O 0.0854(4) 0.5331(7) 0.3640(2) 0.055(2) Uani 1 1 d .
O10 O 0.1349(4) 0.3749(7) 0.3715(2) 0.064(3) Uani 1 1 d .
O11 O -0.0252(4) 0.3454(7) 0.3085(3) 0.067(3) Uani 1 1 d .
O12 O -0.0554(3) 0.5150(7) 0.2824(2) 0.0518(19) Uani 1 1 d .
O13 O 0.4403(6) 1.0922(9) 0.0718(4) 0.099(4) Uani 1 1 d .
O14 O 0.5316(4) 1.0990(7) 0.0820(3) 0.076(3) Uani 1 1 d .
H14B H 0.5258 1.1678 0.0809 0.115 Uiso 1 1 calc R
O15 O 0.1076(10) 0.9504(11) 0.0228(5) 0.140(7) Uani 1 1 d .
O16 O 0.1996(7) 0.9538(10) 0.0841(5) 0.130(6) Uani 1 1 d U
H16B H 0.1965 1.0230 0.0814 0.196 Uiso 1 1 calc R
O18 O 0.0320(5) 0.2837(8) 0.0831(3) 0.082(3) Uani 1 1 d .
H18A H 0.0261 0.2153 0.0830 0.122 Uiso 1 1 calc R
O17 O -0.0546(5) 0.2935(9) 0.0787(4) 0.091(3) Uani 1 1 d .
O20 O 0.3691(6) -0.0652(8) 0.4660(3) 0.087(3) Uani 1 1 d .
H20B H 0.3632 -0.1339 0.4625 0.131 Uiso 1 1 calc R
O19 O 0.2852(6) -0.0575(8) 0.4044(3) 0.090(3) Uani 1 1 d .
O21 O 0.5198(3) 0.5187(6) 0.26600(15) 0.0439(11) Uani 1 1 d .
O22 O 0.4474(3) 0.6214(7) 0.20013(14) 0.0439(11) Uani 1 1 d .
O23 O 0.4890(3) 0.8010(5) 0.23415(16) 0.0334(12) Uani 1 1 d .
O24 O 0.5519(3) 0.6814(4) 0.30059(14) 0.0303(11) Uani 1 1 d .
O25 O -0.0153(3) 0.5486(4) 0.23245(16) 0.0343(12) Uani 1 1 d .
O27 O 0.0516(3) 0.6675(4) 0.29845(15) 0.0376(13) Uani 1 1 d .
O26 O -0.0568(3) 0.7073(4) 0.19863(15) 0.0328(9) Uani 1 1 d .
O28 O 0.0175(3) 0.8274(4) 0.26490(15) 0.0328(9) Uani 1 1 d .
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'
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'
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
O22 La1 O2 66.7(2) . .
O22 La1 O4 111.2(2) . .
O2 La1 O4 121.9(3) . .
O22 La1 O3 67.1(2) . .
O2 La1 O3 83.7(3) . .
O4 La1 O3 49.8(2) . .
O22 La1 O8 113.0(2) . .
O2 La1 O8 77.1(3) . .
O4 La1 O8 135.8(3) . .
O3 La1 O8 158.3(3) . .
O22 La1 O7 70.5(2) . .
O2 La1 O7 82.4(3) . .
O4 La1 O7 154.9(3) . .
O3 La1 O7 137.5(3) . .
O8 La1 O7 49.8(2) . .
O22 La1 O1 108.7(2) . .
O2 La1 O1 50.1(2) . .
O4 La1 O1 82.3(3) . .
O3 La1 O1 76.0(3) . .
O8 La1 O1 83.9(3) . .
O7 La1 O1 121.7(3) . .
O22 La1 O21 60.74(19) . .
O2 La1 O21 126.5(2) . .
O4 La1 O21 86.9(2) . .
O3 La1 O21 84.9(3) . .
O8 La1 O21 114.7(2) . .
O7 La1 O21 72.0(2) . .
O1 La1 O21 160.7(2) . .
O22 La1 O23 118.72(16) . 2_645
O2 La1 O23 164.2(2) . 2_645
O4 La1 O23 71.5(2) . 2_645
O3 La1 O23 112.1(2) . 2_645
O8 La1 O23 87.3(3) . 2_645
O7 La1 O23 85.6(2) . 2_645
O1 La1 O23 131.3(2) . 2_645
O21 La1 O23 58.30(19) . 2_645
O22 La1 O24 179.45(17) . 2_645
O2 La1 O24 113.77(19) . 2_645
O4 La1 O24 68.9(2) . 2_645
O3 La1 O24 113.2(2) . 2_645
O8 La1 O24 66.9(2) . 2_645
O7 La1 O24 109.2(2) . 2_645
O1 La1 O24 71.80(19) . 2_645
O21 La1 O24 118.77(18) . 2_645
O23 La1 O24 60.77(16) 2_645 2_645
O22 La1 C12 87.4(2) . .
O2 La1 C12 25.5(3) . .
O4 La1 C12 101.5(3) . .
O3 La1 C12 77.6(4) . .
O8 La1 C12 80.7(4) . .
O7 La1 C12 103.6(3) . .
O1 La1 C12 24.6(3) . .
O21 La1 C12 147.8(2) . .
O23 La1 C12 153.8(2) 2_645 .
O24 La1 C12 93.1(2) 2_645 .
O22 La1 C48 91.1(3) . .
O2 La1 C48 77.9(3) . .
O4 La1 C48 154.3(3) . .
O3 La1 C48 155.9(3) . .
O8 La1 C48 25.2(3) . .
O7 La1 C48 24.7(3) . .
O1 La1 C48 103.0(3) . .
O21 La1 C48 93.6(3) . .
O23 La1 C48 86.9(3) 2_645 .
O24 La1 C48 88.7(3) 2_645 .
C12 La1 C48 91.7(4) . .
La2' La2 O11 117.4(4) . .
La2' La2 O6 105.8(4) . .
O11 La2 O6 136.1(3) . .
La2' La2 O9 65.7(4) . .
O11 La2 O9 79.7(3) . .
O6 La2 O9 127.9(3) . .
La2' La2 O10 107.3(4) . .
O11 La2 O10 83.6(3) . .
O6 La2 O10 91.0(3) . .
O9 La2 O10 50.2(2) . .
La2' La2 O12 71.9(4) . .
O11 La2 O12 50.0(2) . .
O6 La2 O12 152.0(3) . .
O9 La2 O12 77.6(3) . .
O10 La2 O12 116.7(3) . .
La2' La2 O28 120.4(3) . 2_545
O11 La2 O28 80.8(3) . 2_545
O6 La2 O28 70.8(3) . 2_545
O9 La2 O28 159.9(3) . 2_545
O10 La2 O28 131.8(2) . 2_545
O12 La2 O28 86.2(2) . 2_545
La2' La2 O5 68.6(4) . .
O11 La2 O5 156.9(3) . .
O6 La2 O5 48.8(3) . .
O9 La2 O5 83.7(3) . .
O10 La2 O5 73.5(3) . .
O12 La2 O5 140.4(3) . .
O28 La2 O5 116.4(3) 2_545 .
La2' La2 O27 1.5(3) . .
O11 La2 O27 117.9(3) . .
O6 La2 O27 105.2(3) . .
O9 La2 O27 67.1(2) . .
O10 La2 O27 108.7(2) . .
O12 La2 O27 71.8(2) . .
O28 La2 O27 119.02(16) 2_545 .
O5 La2 O27 68.8(3) . .
La2' La2 O25 61.7(3) . .
O11 La2 O25 108.6(3) . .
O6 La2 O25 84.7(3) . .
O9 La2 O25 124.0(2) . .
O10 La2 O25 166.2(3) . .
O12 La2 O25 69.5(2) . .
O28 La2 O25 58.78(15) 2_545 .
O5 La2 O25 93.9(3) . .
O27 La2 O25 60.26(16) . .
La2' La2 O26 175.8(4) . 2_545
O11 La2 O26 66.6(2) . 2_545
O6 La2 O26 70.3(3) . 2_545
O9 La2 O26 115.2(2) . 2_545
O10 La2 O26 71.6(2) . 2_545
O12 La2 O26 112.3(2) . 2_545
O28 La2 O26 60.26(15) 2_545 2_545
O5 La2 O26 107.2(2) . 2_545
O27 La2 O26 175.5(2) . 2_545
O25 La2 O26 118.71(16) . 2_545
La2' La2 C60 85.6(4) . .
O11 La2 C60 81.6(3) . .
O6 La2 C60 110.0(3) . .
O9 La2 C60 24.8(3) . .
O10 La2 C60 25.5(3) . .
O12 La2 C60 97.7(3) . .
O28 La2 C60 153.3(2) 2_545 .
O5 La2 C60 76.6(3) . .
O27 La2 C60 87.0(2) . .
O25 La2 C60 147.0(2) . .
O26 La2 C60 94.2(2) 2_545 .
O27 La2' La2 176.6(8) . .
O27 La2' C123 29.3(4) . .
La2 La2' C123 147.3(6) . .
O27 La2' O25 92.7(6) . .
La2 La2' O25 83.9(4) . .
C123 La2' O25 63.4(3) . .
O27 La2' O9 104.4(6) . .
La2 La2' O9 78.9(4) . .
C123 La2' O9 131.2(5) . .
O25 La2' O9 153.9(5) . .
O27 La2' O5 103.1(7) . .
La2 La2' O5 77.3(4) . .
C123 La2' O5 110.2(5) . .
O25 La2' O5 105.2(4) . .
O9 La2' O5 90.1(4) . .
O27 La2' O12 105.5(7) . .
La2 La2' O12 74.2(4) . .
C123 La2' O12 95.6(4) . .
O25 La2' O12 74.8(4) . .
O9 La2' O12 81.6(4) . .
O5 La2' O12 151.4(5) . .
O27 La2' C124 64.6(5) . .
La2 La2' C124 112.1(5) . .
C123 La2' C124 35.3(3) . .
O25 La2' C124 28.2(2) . .
O9 La2' C124 156.5(5) . .
O5 La2' C124 112.2(5) . .
O12 La2' C124 81.7(4) . .
O23 Cu1 N6 93.1(3) 2_645 1_655
O23 Cu1 N5 155.6(3) 2_645 3_666
N6 Cu1 N5 88.0(3) 1_655 3_666
O23 Cu1 N3 89.0(3) 2_645 .
N6 Cu1 N3 177.8(3) 1_655 .
N5 Cu1 N3 89.9(4) 3_666 .
O23 Cu1 O21 76.0(2) 2_645 .
N6 Cu1 O21 88.2(3) 1_655 .
N5 Cu1 O21 128.4(3) 3_666 .
N3 Cu1 O21 92.8(3) . .
O28 Cu2 N1 158.5(3) 2_545 3_565
O28 Cu2 N2 89.3(3) 2_545 1_455
N1 Cu2 N2 88.4(3) 3_565 1_455
O28 Cu2 N4 90.5(3) 2_545 .
N1 Cu2 N4 90.5(4) 3_565 .
N2 Cu2 N4 176.3(3) 1_455 .
O28 Cu2 O25 76.47(19) 2_545 .
N1 Cu2 O25 125.0(3) 3_565 .
N2 Cu2 O25 93.2(3) 1_455 .
N4 Cu2 O25 90.4(3) . .
N1 C1 C3 119.7(9) . .
N1 C1 H1B 120.2 . .
C3 C1 H1B 120.2 . .
N1 C2 C4 122.2(10) . .
N1 C2 H2B 118.9 . .
C4 C2 H2B 118.9 . .
C5 C3 C1 120.6(10) . .
C5 C3 H3A 119.7 . .
C1 C3 H3A 119.7 . .
C2 C4 C5 120.9(11) . .
C2 C4 H4A 119.6 . .
C5 C4 H4A 119.6 . .
C3 C5 C4 117.1(10) . .
C3 C5 C6 120.8(10) . .
C4 C5 C6 122.0(10) . .
C8 C6 C7 116.2(9) . .
C8 C6 C5 121.4(10) . .
C7 C6 C5 122.2(10) . .
C6 C7 C9 120.8(10) . .
C6 C7 H7B 119.6 . .
C9 C7 H7B 119.6 . .
C10 C8 C6 122.7(11) . .
C10 C8 H8A 118.7 . .
C6 C8 H8A 118.7 . .
C11 C9 C7 120.7(11) . .
C11 C9 H9A 119.6 . .
C7 C9 H9A 119.6 . .
C8 C10 C11 122.7(11) . .
C8 C10 H10A 118.6 . .
C11 C10 H10A 118.6 . .
C10 C11 C9 116.5(9) . .
C10 C11 C12 122.4(9) . .
C9 C11 C12 121.1(10) . .
O1 C12 O2 121.9(9) . .
O1 C12 C11 121.2(10) . .
O2 C12 C11 116.9(9) . .
O1 C12 La1 62.6(5) . .
O2 C12 La1 59.4(5) . .
C11 C12 La1 175.0(7) . .
N2 C13 C15 120.7(10) . .
N2 C13 H13B 119.7 . .
C15 C13 H13B 119.7 . .
N2 C14 C16 122.0(10) . .
N2 C14 H14A 119.0 . .
C16 C14 H14A 119.0 . .
C17 C15 C13 122.0(10) . .
C17 C15 H15B 119.0 . .
C13 C15 H15B 119.0 . .
C17 C16 C14 120.8(9) . .
C17 C16 H16A 119.6 . .
C14 C16 H16A 119.6 . .
C15 C17 C16 115.8(9) . .
C15 C17 C18 121.1(9) . .
C16 C17 C18 123.1(9) . .
C19 C18 C20 118.4(9) . .
C19 C18 C17 122.3(9) . .
C20 C18 C17 119.2(9) . .
C18 C19 C21 121.6(10) . .
C18 C19 H19B 119.2 . .
C21 C19 H19B 119.2 . .
C22 C20 C18 118.7(10) . .
C22 C20 H20A 120.7 . .
C18 C20 H20A 120.7 . .
C23 C21 C19 119.9(10) . .
C23 C21 H21A 120.1 . .
C19 C21 H21A 120.1 . .
C23 C22 C20 121.6(10) . .
C23 C22 H22A 119.2 . .
C20 C22 H22A 119.2 . .
C21 C23 C22 119.6(9) . .
C21 C23 C24 120.3(10) . .
C22 C23 C24 119.9(10) . .
O4 C24 O3 120.6(9) . .
O4 C24 C23 120.5(9) . .
O3 C24 C23 118.8(9) . .
O4 C24 La1 60.0(5) . .
O3 C24 La1 60.9(5) . .
C23 C24 La1 177.6(9) . .
N3 C25 C27 121.4(10) . .
N3 C25 H25A 119.3 . .
C27 C25 H25A 119.3 . .
C28 C26 N3 123.3(9) . .
C28 C26 H26A 118.4 . .
N3 C26 H26A 118.4 . .
C29 C27 C25 121.6(10) . .
C29 C27 H27A 119.2 . .
C25 C27 H27A 119.2 . .
C26 C28 C29 121.3(10) . .
C26 C28 H28A 119.4 . .
C29 C28 H28A 119.4 . .
C27 C29 C28 115.0(9) . .
C27 C29 C30 120.3(10) . .
C28 C29 C30 124.7(10) . .
C31 C30 C32 118.4(9) . .
C31 C30 C29 123.5(10) . .
C32 C30 C29 118.0(9) . .
C30 C31 C33 120.4(10) . .
C30 C31 H31A 119.8 . .
C33 C31 H31A 119.8 . .
C34 C32 C30 119.4(10) . .
C34 C32 H32A 120.3 . .
C30 C32 H32A 120.3 . .
C35 C33 C31 121.8(10) . .
C35 C33 H33A 119.1 . .
C31 C33 H33A 119.1 . .
C35 C34 C32 120.6(10) . .
C35 C34 H34A 119.7 . .
C32 C34 H34A 119.7 . .
C33 C35 C34 119.3(9) . .
C33 C35 C36 120.2(10) . .
C34 C35 C36 120.4(10) . .
O6 C36 O5 122.1(10) . .
O6 C36 C35 118.3(10) . .
O5 C36 C35 119.5(10) . .
O6 C36 La2 59.4(5) . .
O5 C36 La2 63.0(6) . .
C35 C36 La2 173.4(7) . .
N4 C37 C39 121.5(11) . .
N4 C37 H37A 119.2 . .
C39 C37 H37A 119.2 . .
N4 C38 C40 123.9(10) . .
N4 C38 H38A 118.0 . .
C40 C38 H38A 118.0 . .
C41 C39 C37 122.5(11) . .
C41 C39 H39A 118.7 . .
C37 C39 H39A 118.7 . .
C38 C40 C41 117.8(9) . .
C38 C40 H40A 121.1 . .
C41 C40 H40A 121.1 . .
C39 C41 C40 116.5(10) . .
C39 C41 C42 121.3(11) . .
C40 C41 C42 122.1(10) . .
C44 C42 C43 117.2(9) . .
C44 C42 C41 122.9(11) . .
C43 C42 C41 119.6(11) . .
C45 C43 C42 120.5(11) . .
C45 C43 H43A 119.8 . .
C42 C43 H43A 119.8 . .
C42 C44 C46 122.7(10) . .
C42 C44 H44A 118.7 . .
C46 C44 H44A 118.7 . .
C47 C45 C43 120.1(11) . .
C47 C45 H45A 119.9 . .
C43 C45 H45A 119.9 . .
C47 C46 C44 119.6(10) . .
C47 C46 H46A 120.2 . .
C44 C46 H46A 120.2 . .
C46 C47 C45 119.8(9) . .
C46 C47 C48 119.3(10) . .
C45 C47 C48 120.9(10) . .
O7 C48 O8 124.1(10) . .
O7 C48 C47 119.0(10) . .
O8 C48 C47 116.8(10) . .
O7 C48 La1 62.1(5) . .
O8 C48 La1 62.1(5) . .
C47 C48 La1 173.4(9) . .
N5 C49 C51 119.4(9) . .
N5 C49 H49A 120.3 . .
C51 C49 H49A 120.3 . .
N5 C50 C52 118.3(9) . .
N5 C50 H50A 120.8 . .
C52 C50 H50A 120.8 . .
C53 C51 C49 121.5(9) . .
C53 C51 H51A 119.3 . .
C49 C51 H51A 119.3 . .
C50 C52 C53 121.1(10) . .
C50 C52 H52A 119.4 . .
C53 C52 H52A 119.4 . .
C51 C53 C52 118.4(9) . .
C51 C53 C54 120.1(9) . .
C52 C53 C54 121.5(10) . .
C56 C54 C55 118.2(9) . .
C56 C54 C53 122.0(10) . .
C55 C54 C53 119.7(9) . .
C54 C55 C57 119.6(11) . .
C54 C55 H55A 120.2 . .
C57 C55 H55A 120.2 . .
C54 C56 C58 122.3(11) . .
C54 C56 H56A 118.9 . .
C58 C56 H56A 118.9 . .
C59 C57 C55 122.4(11) . .
C59 C57 H57A 118.8 . .
C55 C57 H57A 118.8 . .
C56 C58 C59 119.4(11) . .
C56 C58 H58A 120.3 . .
C59 C58 H58A 120.3 . .
C57 C59 C58 118.1(9) . .
C57 C59 C60 123.2(10) . .
C58 C59 C60 118.5(10) . .
O9 C60 O10 123.5(10) . .
O9 C60 C59 118.7(10) . .
O10 C60 C59 117.6(9) . .
O9 C60 La2 61.1(5) . .
O10 C60 La2 62.5(5) . .
C59 C60 La2 171.5(8) . .
N6 C61 C63 123.0(10) . .
N6 C61 H61A 118.5 . .
C63 C61 H61A 118.5 . .
N6 C62 C64 122.5(10) . .
N6 C62 H62A 118.7 . .
C64 C62 H62A 118.7 . .
C65 C63 C61 119.5(10) . .
C65 C63 H63A 120.3 . .
C61 C63 H63A 120.3 . .
C65 C64 C62 120.1(10) . .
C65 C64 H64A 119.9 . .
C62 C64 H64A 119.9 . .
C63 C65 C64 117.4(9) . .
C63 C65 C66 122.3(10) . .
C64 C65 C66 120.3(10) . .
C68 C66 C67 117.1(9) . .
C68 C66 C65 123.5(10) . .
C67 C66 C65 119.4(10) . .
C69 C67 C66 120.6(10) . .
C69 C67 H67A 119.7 . .
C66 C67 H67A 119.7 . .
C66 C68 C70 123.1(11) . .
C66 C68 H68A 118.4 . .
C70 C68 H68A 118.4 . .
C71 C69 C67 120.2(9) . .
C71 C69 H69A 119.9 . .
C67 C69 H69A 119.9 . .
C68 C70 C71 120.1(10) . .
C68 C70 H70A 120.0 . .
C71 C70 H70A 120.0 . .
C69 C71 C70 118.8(9) . .
C69 C71 C72 122.3(10) . .
C70 C71 C72 118.9(10) . .
O11 C72 O12 121.0(9) . .
O11 C72 C71 120.7(10) . .
O12 C72 C71 118.2(10) . .
O11 C72 La2 59.2(5) . .
O12 C72 La2 62.4(5) . .
C71 C72 La2 175.5(9) . .
N7 C73 C75 121.2(13) . .
N7 C73 H73A 119.4 . .
C75 C73 H73A 119.4 . .
N7 C74 C76 125.9(14) . .
N7 C74 H74A 117.0 . .
C76 C74 H74A 117.0 . .
C77 C75 C73 121.6(12) . .
C77 C75 H75A 119.2 . .
C73 C75 H75A 119.2 . .
C74 C76 C77 116.4(12) . .
C74 C76 H76A 121.8 . .
C77 C76 H76A 121.8 . .
C75 C77 C76 118.1(10) . .
C75 C77 C78 121.5(11) . .
C76 C77 C78 120.5(11) . .
C79 C78 C80 115.6(11) . .
C79 C78 C77 121.8(11) . .
C80 C78 C77 122.5(11) . .
C81 C79 C78 120.8(11) . .
C81 C79 H79A 119.6 . .
C78 C79 H79A 119.6 . .
C82 C80 C78 121.1(12) . .
C82 C80 H80A 119.5 . .
C78 C80 H80A 119.5 . .
C83 C81 C79 123.0(11) . .
C83 C81 H81A 118.5 . .
C79 C81 H81A 118.5 . .
C83 C82 C80 121.7(12) . .
C83 C82 H82A 119.2 . .
C80 C82 H82A 119.2 . .
C81 C83 C82 117.8(11) . .
C81 C83 C84 122.2(10) . .
C82 C83 C84 119.8(11) . .
O13 C84 O14 124.0(11) . .
O13 C84 C83 122.9(12) . .
O14 C84 C83 113.0(10) . .
C87 C85 N8 125(3) . .
C87 C85 H85A 117.4 . .
N8 C85 H85A 117.4 . .
N8 C86 C88 125(3) . .
N8 C86 H86A 117.7 . .
C88 C86 H86A 117.7 . .
C85 C87 C89 125(2) . .
C85 C87 H87A 117.4 . .
C89 C87 H87A 117.4 . .
C89 C88 C86 121(2) . .
C89 C88 H88A 119.6 . .
C86 C88 H88A 119.6 . .
C88 C89 C87 110.8(16) . .
C88 C89 C90 125.7(18) . .
C87 C89 C90 123.5(16) . .
C92 C90 C89 124.3(15) . .
C92 C90 C91 113.9(13) . .
C89 C90 C91 121.8(14) . .
C93 C91 C90 118.6(15) . .
C93 C91 H91A 120.7 . .
C90 C91 H91A 120.7 . .
C94 C92 C90 122.8(16) . .
C94 C92 H92A 118.6 . .
C90 C92 H92A 118.6 . .
C95 C93 C91 124.0(16) . .
C95 C93 H93A 118.0 . .
C91 C93 H93A 118.0 . .
C92 C94 C95 121.0(16) . .
C92 C94 H94A 119.5 . .
C95 C94 H94A 119.5 . .
C93 C95 C94 119.2(14) . .
C93 C95 C96 124.5(18) . .
C94 C95 C96 116.3(18) . .
O15 C96 O16 127.0(16) . .
O15 C96 C95 122(2) . .
O16 C96 C95 111(2) . .
N9 C97 C99 123.7(15) . .
N9 C97 H97A 118.1 . .
C99 C97 H97A 118.1 . .
N9 C98 C100 122.2(13) . .
N9 C98 H98A 118.9 . .
C100 C98 H98A 118.9 . .
C97 C99 C101 118.3(15) . .
C97 C99 H99A 120.9 . .
C101 C99 H99A 120.9 . .
C98 C100 C101 118.3(13) . .
C98 C100 H10B 120.8 . .
C101 C100 H10B 120.8 . .
C99 C101 C100 118.4(12) . .
C99 C101 C102 122.5(12) . .
C100 C101 C102 119.1(11) . .
C104 C102 C103 116.0(11) . .
C104 C102 C101 123.2(11) . .
C103 C102 C101 120.8(11) . .
C105 C103 C102 123.2(12) . .
C105 C103 H10H 118.4 . .
C102 C103 H10H 118.4 . .
C106 C104 C102 121.6(12) . .
C106 C104 H10C 119.2 . .
C102 C104 H10C 119.2 . .
C107 C105 C103 119.0(11) . .
C107 C105 H10F 120.5 . .
C103 C105 H10F 120.5 . .
C104 C106 C107 121.1(12) . .
C104 C106 H10E 119.5 . .
C107 C106 H10E 119.5 . .
C105 C107 C106 119.1(11) . .
C105 C107 C108 122.4(11) . .
C106 C107 C108 118.5(11) . .
O17 C108 O18 122.2(12) . .
O17 C108 C107 124.4(13) . .
O18 C108 C107 113.2(11) . .
N10 C109 C111 121.2(13) . .
N10 C109 H10G 119.4 . .
C111 C109 H10G 119.4 . .
N10 C110 C112 124.7(14) . .
N10 C110 H11H 117.6 . .
C112 C110 H11H 117.6 . .
C113 C111 C109 117.3(13) . .
C113 C111 H11I 121.3 . .
C109 C111 H11I 121.3 . .
C113 C112 C110 116.1(14) . .
C113 C112 H12A 122.0 . .
C110 C112 H12A 122.0 . .
C112 C113 C111 121.7(11) . .
C112 C113 C114 119.7(11) . .
C111 C113 C114 118.6(11) . .
C116 C114 C115 120.9(10) . .
C116 C114 C113 120.9(11) . .
C115 C114 C113 118.2(11) . .
C114 C115 C117 118.0(11) . .
C114 C115 H11A 121.0 . .
C117 C115 H11A 121.0 . .
C114 C116 C118 120.6(11) . .
C114 C116 H11C 119.7 . .
C118 C116 H11C 119.7 . .
C119 C117 C115 120.3(12) . .
C119 C117 H11B 119.8 . .
C115 C117 H11B 119.8 . .
C119 C118 C116 117.5(11) . .
C119 C118 H11D 121.2 . .
C116 C118 H11D 121.2 . .
C117 C119 C118 122.6(11) . .
C117 C119 C120 122.9(11) . .
C118 C119 C120 114.5(11) . .
O19 C120 O20 121.2(11) . .
O19 C120 C119 128.5(13) . .
O20 C120 C119 110.3(10) . .
O24 C121 O21 126.4(7) . .
O24 C121 C122 120.7(7) . .
O21 C121 C122 112.7(6) . .
O23 C122 O22 131.7(7) . .
O23 C122 C121 115.3(6) . .
O22 C122 C121 112.9(6) . .
O28 C123 O27 124.5(7) . .
O28 C123 C124 115.9(6) . .
O27 C123 C124 119.5(6) . .
O28 C123 La2' 150.9(6) . .
O27 C123 La2' 26.5(4) . .
C124 C123 La2' 93.0(5) . .
O26 C124 O25 127.1(7) . .
O26 C124 C123 120.0(6) . .
O25 C124 C123 112.7(6) . .
O26 C124 La2' 169.3(7) . .
O25 C124 La2' 61.2(4) . .
C123 C124 La2' 51.7(4) . .
C2 N1 C1 119.5(8) . .
C2 N1 Cu2 119.1(7) . 3_565
C1 N1 Cu2 121.4(6) . 3_565
C14 N2 C13 118.8(8) . .
C14 N2 Cu2 121.2(7) . 1_655
C13 N2 Cu2 120.0(7) . 1_655
C25 N3 C26 117.0(9) . .
C25 N3 Cu1 121.0(7) . .
C26 N3 Cu1 121.9(7) . .
C38 N4 C37 117.5(9) . .
C38 N4 Cu2 123.9(7) . .
C37 N4 Cu2 118.5(7) . .
C49 N5 C50 121.2(7) . .
C49 N5 Cu1 121.9(6) . 3_666
C50 N5 Cu1 116.9(6) . 3_666
C61 N6 C62 117.4(8) . .
C61 N6 Cu1 117.2(7) . 1_455
C62 N6 Cu1 125.4(7) . 1_455
C74 N7 C73 116.7(11) . .
C86 N8 C85 113(3) . .
C97 N9 C98 118.9(12) . .
C110 N10 C109 118.3(11) . .
C12 O1 La1 92.8(6) . .
C12 O2 La1 95.0(6) . .
C24 O3 La1 94.1(6) . .
C24 O4 La1 95.2(6) . .
C36 O5 La2' 117.6(8) . .
C36 O5 La2 92.5(7) . .
La2' O5 La2 34.1(2) . .
C36 O6 La2 96.3(7) . .
C48 O7 La1 93.2(6) . .
C48 O8 La1 92.7(6) . .
C60 O9 La2' 120.6(7) . .
C60 O9 La2 94.2(6) . .
La2' O9 La2 35.4(2) . .
C60 O10 La2 92.0(6) . .
C72 O11 La2 96.1(7) . .
C72 O12 La2' 120.7(7) . .
C72 O12 La2 92.0(6) . .
La2' O12 La2 33.9(2) . .
C84 O14 H14B 109.5 . .
C96 O16 H16B 109.5 . .
C108 O18 H18A 109.5 . .
C120 O20 H20B 109.5 . .
C121 O21 Cu1 124.2(5) . .
C121 O21 La1 125.0(5) . .
Cu1 O21 La1 109.9(3) . .
C122 O22 La1 128.2(5) . .
C122 O23 Cu1 120.1(5) . 2_655
C122 O23 La1 122.6(5) . 2_655
Cu1 O23 La1 115.7(2) 2_655 2_655
C121 O24 La1 120.0(5) . 2_655
C124 O25 Cu2 126.2(5) . .
C124 O25 La2' 90.6(4) . .
Cu2 O25 La2' 142.8(3) . .
C124 O25 La2 124.9(4) . .
Cu2 O25 La2 108.4(2) . .
La2' O25 La2 34.4(2) . .
La2' O27 C123 124.2(7) . .
La2' O27 La2 1.9(4) . .
C123 O27 La2 122.3(5) . .
C124 O26 La2 119.0(5) . 2
C123 O28 Cu2 119.4(5) . 2
C123 O28 La2 124.3(5) . 2
Cu2 O28 La2 116.28(18) 2 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O22 2.478(8) .
La1 O2 2.547(7) .
La1 O4 2.575(7) .
La1 O3 2.594(7) .
La1 O8 2.613(8) .
La1 O7 2.615(7) .
La1 O1 2.620(8) .
La1 O21 2.638(6) .
La1 O23 2.640(6) 2_645
La1 O24 2.698(5) 2_645
La1 C12 2.947(9) .
La1 C48 2.954(10) .
La2 La2' 1.520(9) .
La2 O11 2.558(8) .
La2 O6 2.572(8) .
La2 O9 2.576(7) .
La2 O10 2.606(7) .
La2 O12 2.625(7) .
La2 O28 2.634(5) 2_545
La2 O5 2.649(8) .
La2 O27 2.666(5) .
La2 O25 2.677(6) .
La2 O26 2.753(4) 2_545
La2 C60 2.936(10) .
La2' O27 1.146(10) .
La2' C123 2.126(11) .
La2' O25 2.371(10) .
La2' O9 2.392(11) .
La2' O5 2.528(12) .
La2' O12 2.593(12) .
La2' C124 2.705(11) .
Cu1 O23 2.001(6) 2_645
Cu1 N6 2.011(8) 1_655
Cu1 N5 2.017(7) 3_666
Cu1 N3 2.020(8) .
Cu1 O21 2.169(6) .
Cu2 O28 2.014(5) 2_545
Cu2 N1 2.015(7) 3_565
Cu2 N2 2.018(8) 1_455
Cu2 N4 2.025(8) .
Cu2 O25 2.192(5) .
C1 N1 1.333(12) .
C1 C3 1.422(13) .
C1 H1B 0.9300 .
C2 N1 1.324(12) .
C2 C4 1.370(14) .
C2 H2B 0.9300 .
C3 C5 1.363(16) .
C3 H3A 0.9300 .
C4 C5 1.367(16) .
C4 H4A 0.9300 .
C5 C6 1.488(13) .
C6 C8 1.373(17) .
C6 C7 1.396(15) .
C7 C9 1.418(14) .
C7 H7B 0.9300 .
C8 C10 1.361(15) .
C8 H8A 0.9300 .
C9 C11 1.395(15) .
C9 H9A 0.9300 .
C10 C11 1.371(15) .
C10 H10A 0.9300 .
C11 C12 1.479(13) .
C12 O1 1.229(12) .
C12 O2 1.276(12) .
C13 N2 1.347(14) .
C13 C15 1.380(14) .
C13 H13B 0.9300 .
C14 N2 1.320(14) .
C14 C16 1.384(13) .
C14 H14A 0.9300 .
C15 C17 1.368(14) .
C15 H15B 0.9300 .
C16 C17 1.383(14) .
C16 H16A 0.9300 .
C17 C18 1.498(12) .
C18 C19 1.371(15) .
C18 C20 1.404(14) .
C19 C21 1.390(13) .
C19 H19B 0.9300 .
C20 C22 1.396(13) .
C20 H20A 0.9300 .
C21 C23 1.360(15) .
C21 H21A 0.9300 .
C22 C23 1.365(16) .
C22 H22A 0.9300 .
C23 C24 1.506(13) .
C24 O4 1.248(12) .
C24 O3 1.255(12) .
C25 N3 1.335(13) .
C25 C27 1.376(14) .
C25 H25A 0.9300 .
C26 C28 1.334(14) .
C26 N3 1.351(14) .
C26 H26A 0.9300 .
C27 C29 1.376(14) .
C27 H27A 0.9300 .
C28 C29 1.389(13) .
C28 H28A 0.9300 .
C29 C30 1.501(13) .
C30 C31 1.371(15) .
C30 C32 1.443(15) .
C31 C33 1.393(13) .
C31 H31A 0.9300 .
C32 C34 1.398(14) .
C32 H32A 0.9300 .
C33 C35 1.372(15) .
C33 H33A 0.9300 .
C34 C35 1.381(15) .
C34 H34A 0.9300 .
C35 C36 1.514(13) .
C36 O6 1.230(14) .
C36 O5 1.235(14) .
C37 N4 1.332(13) .
C37 C39 1.365(15) .
C37 H37A 0.9300 .
C38 N4 1.328(13) .
C38 C40 1.388(13) .
C38 H38A 0.9300 .
C39 C41 1.351(15) .
C39 H39A 0.9300 .
C40 C41 1.408(14) .
C40 H40A 0.9300 .
C41 C42 1.500(13) .
C42 C44 1.368(17) .
C42 C43 1.414(16) .
C43 C45 1.387(14) .
C43 H43A 0.9300 .
C44 C46 1.384(13) .
C44 H44A 0.9300 .
C45 C47 1.386(16) .
C45 H45A 0.9300 .
C46 C47 1.371(16) .
C46 H46A 0.9300 .
C47 C48 1.542(13) .
C48 O7 1.234(13) .
C48 O8 1.259(13) .
C49 N5 1.340(11) .
C49 C51 1.408(12) .
C49 H49A 0.9300 .
C50 N5 1.371(12) .
C50 C52 1.384(13) .
C50 H50A 0.9300 .
C51 C53 1.325(15) .
C51 H51A 0.9300 .
C52 C53 1.396(15) .
C52 H52A 0.9300 .
C53 C54 1.506(13) .
C54 C56 1.386(15) .
C54 C55 1.399(16) .
C55 C57 1.407(16) .
C55 H55A 0.9300 .
C56 C58 1.393(15) .
C56 H56A 0.9300 .
C57 C59 1.368(16) .
C57 H57A 0.9300 .
C58 C59 1.420(15) .
C58 H58A 0.9300 .
C59 C60 1.505(13) .
C60 O9 1.233(12) .
C60 O10 1.263(13) .
C61 N6 1.328(14) .
C61 C63 1.405(13) .
C61 H61A 0.9300 .
C62 N6 1.338(14) .
C62 C64 1.392(13) .
C62 H62A 0.9300 .
C63 C65 1.371(16) .
C63 H63A 0.9300 .
C64 C65 1.380(16) .
C64 H64A 0.9300 .
C65 C66 1.497(13) .
C66 C68 1.353(16) .
C66 C67 1.415(15) .
C67 C69 1.400(13) .
C67 H67A 0.9300 .
C68 C70 1.372(14) .
C68 H68A 0.9300 .
C69 C71 1.372(14) .
C69 H69A 0.9300 .
C70 C71 1.396(16) .
C70 H70A 0.9300 .
C71 C72 1.500(12) .
C72 O11 1.239(13) .
C72 O12 1.280(13) .
C73 N7 1.366(17) .
C73 C75 1.379(16) .
C73 H73A 0.9300 .
C74 N7 1.30(2) .
C74 C76 1.401(18) .
C74 H74A 0.9300 .
C75 C77 1.357(17) .
C75 H75A 0.9300 .
C76 C77 1.405(17) .
C76 H76A 0.9300 .
C77 C78 1.467(15) .
C78 C79 1.420(15) .
C78 C80 1.433(17) .
C79 C81 1.386(15) .
C79 H79A 0.9300 .
C80 C82 1.396(17) .
C80 H80A 0.9300 .
C81 C83 1.371(16) .
C81 H81A 0.9300 .
C82 C83 1.379(17) .
C82 H82A 0.9300 .
C83 C84 1.486(14) .
C84 O13 1.206(15) .
C84 O14 1.317(14) .
C85 C87 1.26(2) .
C85 N8 1.37(3) .
C85 H85A 0.9300 .
C86 N8 1.30(3) .
C86 C88 1.42(3) .
C86 H86A 0.9300 .
C87 C89 1.41(2) .
C87 H87A 0.9300 .
C88 C89 1.38(2) .
C88 H88A 0.9300 .
C89 C90 1.42(2) .
C90 C92 1.41(2) .
C90 C91 1.460(19) .
C91 C93 1.34(2) .
C91 H91A 0.9300 .
C92 C94 1.32(2) .
C92 H92A 0.9300 .
C93 C95 1.31(2) .
C93 H93A 0.9300 .
C94 C95 1.37(2) .
C94 H94A 0.9300 .
C95 C96 1.57(2) .
C96 O15 1.21(3) .
C96 O16 1.34(3) .
C97 N9 1.303(18) .
C97 C99 1.371(19) .
C97 H97A 0.9300 .
C98 N9 1.322(19) .
C98 C100 1.382(17) .
C98 H98A 0.9300 .
C99 C101 1.373(19) .
C99 H99A 0.9300 .
C100 C101 1.396(17) .
C100 H10B 0.9300 .
C101 C102 1.508(16) .
C102 C104 1.395(18) .
C102 C103 1.396(15) .
C103 C105 1.386(16) .
C103 H10H 0.9300 .
C104 C106 1.347(19) .
C104 H10C 0.9300 .
C105 C107 1.358(17) .
C105 H10F 0.9300 .
C106 C107 1.412(17) .
C106 H10E 0.9300 .
C107 C108 1.482(17) .
C108 O17 1.223(15) .
C108 O18 1.331(16) .
C109 N10 1.335(19) .
C109 C111 1.443(15) .
C109 H10G 0.9300 .
C110 N10 1.30(2) .
C110 C112 1.429(17) .
C110 H11H 0.9300 .
C111 C113 1.379(17) .
C111 H11I 0.9300 .
C112 C113 1.348(18) .
C112 H12A 0.9300 .
C113 C114 1.547(13) .
C114 C116 1.348(18) .
C114 C115 1.404(17) .
C115 C117 1.427(15) .
C115 H11A 0.9300 .
C116 C118 1.443(17) .
C116 H11C 0.9300 .
C117 C119 1.341(17) .
C117 H11B 0.9300 .
C118 C119 1.376(16) .
C118 H11D 0.9300 .
C119 C120 1.495(15) .
C120 O19 1.157(15) .
C120 O20 1.389(16) .
C121 O24 1.210(9) .
C121 O21 1.320(10) .
C121 C122 1.535(10) .
C122 O23 1.270(9) .
C122 O22 1.390(9) .
C123 O28 1.239(8) .
C123 O27 1.259(8) .
C123 C124 1.565(9) .
C124 O26 1.194(9) .
C124 O25 1.278(9) .
N1 Cu2 2.015(7) 3_565
N2 Cu2 2.018(8) 1_655
N5 Cu1 2.017(7) 3_666
N6 Cu1 2.011(8) 1_455
O14 H14B 0.8200 .
O16 H16B 0.8200 .
O18 H18A 0.8200 .
O20 H20B 0.8200 .
O23 Cu1 2.001(6) 2_655
O23 La1 2.640(6) 2_655
O24 La1 2.698(5) 2_655
O26 La2 2.753(4) 2
O28 Cu2 2.014(5) 2
O28 La2 2.634(5) 2
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H14B N7 0.82 1.76 2.582(12) 176.6 1_565
O16 H16B N8 0.82 1.86 2.66(3) 166.1 1_565
O18 H18A N9 0.82 1.78 2.601(15) 174.6 1_545
O20 H20B N10 0.82 1.78 2.591(14) 171.9 1_545
