#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:05:58 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179879 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/75/7017514.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_7017514
loop_
_publ_author_name
'Zhou, Xiaoyan'
'Guo, Yanling'
'Shi, Zhaohua'
'Song, Xueqin'
'Tang, Xiaoliang'
'Hu, Xiong'
'Zhu, Zhentong'
'Li, Pengxuan'
'Liu, Weisheng'
_publ_section_title
;
 Diverse lanthanide coordination polymers tuned by the flexibility of
 ligands and the lanthanide contraction effect: syntheses, structures and
 luminescence.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1765
_journal_page_last               1775
_journal_paper_doi               10.1039/c1dt10931f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C96 H96 La2 N12 O33'
_chemical_formula_weight         2223.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 104.303(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9319(10)
_cell_length_b                   22.7781(19)
_cell_length_c                   21.1246(17)
_cell_measurement_reflns_used    5188
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.09
_cell_measurement_theta_min      2.31
_cell_volume                     5563.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29677
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1300
_refine_ls_number_reflns         17682
_refine_ls_number_restraints     391
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0462
_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)+(0.0000P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                10410
_reflns_number_total             17682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10931f.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7017514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.92242(3) 1.056031(15) 0.950443(18) 0.06773(11) Uani 1 1 d . . .
La2 La 0.61430(3) 0.443961(13) 0.531346(16) 0.06527(11) Uani 1 1 d . . .
C1 C 0.4356(6) 1.3657(4) 1.0935(3) 0.088(2) Uani 1 1 d . . .
H1 H 0.4485 1.3639 1.0519 0.106 Uiso 1 1 calc R . .
C2 C 0.4286(7) 1.3142(3) 1.1289(4) 0.104(3) Uani 1 1 d . . .
H2 H 0.4400 1.2780 1.1111 0.125 Uiso 1 1 calc R . .
C3 C 0.4054(7) 1.3162(4) 1.1887(4) 0.100(3) Uani 1 1 d . . .
H3 H 0.3997 1.2817 1.2114 0.119 Uiso 1 1 calc R . .
C4 C 0.3907(6) 1.3696(4) 1.2151(4) 0.097(2) Uani 1 1 d . . .
H4 H 0.3757 1.3717 1.2563 0.117 Uiso 1 1 calc R . .
C5 C 0.3981(6) 1.4199(3) 1.1812(3) 0.081(2) Uani 1 1 d . . .
H5 H 0.3860 1.4560 1.1989 0.097 Uiso 1 1 calc R . .
C6 C 0.4231(6) 1.4177(3) 1.1212(3) 0.0721(19) Uani 1 1 d . . .
C7 C 0.4321(6) 1.4751(3) 1.0865(3) 0.0753(19) Uani 1 1 d . . .
H7A H 0.3813 1.5036 1.0993 0.090 Uiso 1 1 calc R . .
H7B H 0.5106 1.4897 1.1012 0.090 Uiso 1 1 calc R . .
C8 C 0.2994(6) 1.4872(3) 0.9774(3) 0.0653(17) Uani 1 1 d . . .
C9 C 0.2742(6) 1.4726(2) 0.9053(3) 0.0663(17) Uani 1 1 d . . .
C10 C 0.1606(7) 1.4716(3) 0.8733(4) 0.095(3) Uani 1 1 d . . .
H10 H 0.1043 1.4818 0.8949 0.114 Uiso 1 1 calc R . .
C11 C 0.1287(7) 1.4551(4) 0.8070(4) 0.114(3) Uani 1 1 d . . .
H11 H 0.0512 1.4541 0.7844 0.137 Uiso 1 1 calc R . .
C12 C 0.2138(8) 1.4403(4) 0.7761(4) 0.109(2) Uani 1 1 d . . .
H12 H 0.1927 1.4293 0.7323 0.131 Uiso 1 1 calc R . .
C13 C 0.3271(7) 1.4415(4) 0.8075(4) 0.090(2) Uani 1 1 d . . .
H13 H 0.3829 1.4307 0.7858 0.109 Uiso 1 1 calc R . .
C14 C 0.3600(7) 1.4590(2) 0.8729(3) 0.0671(18) Uani 1 1 d . . .
C15 C 0.5575(6) 1.4437(4) 0.8766(3) 0.0884(19) Uani 1 1 d . . .
H15A H 0.5583 1.4692 0.8400 0.106 Uiso 1 1 calc R . .
H15B H 0.5435 1.4038 0.8605 0.106 Uiso 1 1 calc R . .
C16 C 0.6681(6) 1.4472(4) 0.9257(3) 0.094(2) Uani 1 1 d . . .
H16A H 0.7309 1.4374 0.9061 0.113 Uiso 1 1 calc R . .
H16B H 0.6802 1.4869 0.9427 0.113 Uiso 1 1 calc R . .
C17 C 0.7736(6) 1.4077(3) 1.0252(3) 0.085(2) Uani 1 1 d . . .
H17A H 0.7877 1.4461 1.0454 0.102 Uiso 1 1 calc R . .
H17B H 0.8364 1.3988 1.0051 0.102 Uiso 1 1 calc R . .
C18 C 0.7696(6) 1.3632(3) 1.0754(3) 0.084(2) Uani 1 1 d . . .
H18A H 0.8341 1.3688 1.1132 0.101 Uiso 1 1 calc R . .
H18B H 0.6984 1.3672 1.0894 0.101 Uiso 1 1 calc R . .
C19 C 0.7864(6) 1.2575(3) 1.0861(3) 0.0745(19) Uani 1 1 d . . .
C20 C 0.7790(6) 1.2592(4) 1.1527(4) 0.097(2) Uani 1 1 d . . .
H20 H 0.7626 1.2945 1.1706 0.116 Uiso 1 1 calc R . .
C21 C 0.7961(7) 1.2087(5) 1.1910(4) 0.110(3) Uani 1 1 d . . .
H21 H 0.7962 1.2106 1.2350 0.132 Uiso 1 1 calc R . .
C22 C 0.8123(8) 1.1582(5) 1.1640(6) 0.127(3) Uani 1 1 d . . .
H22 H 0.8225 1.1240 1.1888 0.152 Uiso 1 1 calc R . .
C23 C 0.8139(7) 1.1563(3) 1.0984(5) 0.099(2) Uani 1 1 d . . .
H23 H 0.8228 1.1199 1.0803 0.118 Uiso 1 1 calc R . .
C24 C 0.8031(6) 1.2052(4) 1.0581(4) 0.0778(19) Uani 1 1 d . . .
C25 C 0.8109(6) 1.1945(4) 0.9925(4) 0.0757(19) Uani 1 1 d . . .
C26 C 0.8148(9) 1.2334(4) 0.8851(4) 0.157(5) Uani 1 1 d . . .
H26A H 0.8970 1.2349 0.8874 0.189 Uiso 1 1 calc R A 1
H26B H 0.7857 1.1958 0.8665 0.189 Uiso 1 1 calc R A 1
C27 C 0.7616(7) 1.2761(4) 0.8466(3) 0.142(6) Uani 0.50 1 d PGU B 1
C28 C 0.6521(7) 1.2606(3) 0.8099(3) 0.166(6) Uani 0.50 1 d PGU B 1
H28 H 0.6222 1.2237 0.8149 0.199 Uiso 0.50 1 calc PR B 1
C29 C 0.5873(6) 1.3004(3) 0.7657(3) 0.166(6) Uani 0.50 1 d PGU B 1
H29 H 0.5140 1.2900 0.7411 0.199 Uiso 0.50 1 calc PR B 1
C30 C 0.6319(9) 1.3556(3) 0.7582(3) 0.166(6) Uani 0.50 1 d PGU B 1
H30 H 0.5885 1.3822 0.7286 0.199 Uiso 0.50 1 calc PR B 1
C31 C 0.7414(10) 1.3711(3) 0.7949(5) 0.156(6) Uani 0.50 1 d PGU B 1
H31 H 0.7713 1.4080 0.7899 0.188 Uiso 0.50 1 calc PR B 1
C32 C 0.8063(7) 1.3313(5) 0.8391(4) 0.166(6) Uani 0.50 1 d PGU B 1
H32 H 0.8795 1.3417 0.8636 0.199 Uiso 0.50 1 calc PR B 1
C27' C 0.7200(7) 1.2612(3) 0.8340(3) 0.091(4) Uani 0.50 1 d PGU B 2
C28' C 0.6213(9) 1.2274(3) 0.8113(4) 0.110(4) Uani 0.50 1 d PGU B 2
H28' H 0.6178 1.1895 0.8271 0.132 Uiso 0.50 1 calc PR B 2
C29' C 0.5277(8) 1.2502(4) 0.7651(5) 0.119(4) Uani 0.50 1 d PGU B 2
H29' H 0.4616 1.2276 0.7499 0.143 Uiso 0.50 1 calc PR B 2
C30' C 0.5328(7) 1.3069(5) 0.7416(3) 0.112(4) Uani 0.50 1 d PGU B 2
H30' H 0.4702 1.3222 0.7107 0.134 Uiso 0.50 1 calc PR B 2
C31' C 0.6315(8) 1.3407(3) 0.7643(3) 0.112(4) Uani 0.50 1 d PGU B 2
H31' H 0.6350 1.3787 0.7485 0.135 Uiso 0.50 1 calc PR B 2
C32' C 0.7251(6) 1.3179(3) 0.8105(3) 0.107(4) Uani 0.50 1 d PGU B 2
H32' H 0.7912 1.3405 0.8257 0.128 Uiso 0.50 1 calc PR B 2
C33 C 1.0615(8) 0.8874(4) 0.7187(3) 0.097(2) Uani 1 1 d . . .
H33 H 0.9999 0.8666 0.6930 0.116 Uiso 1 1 calc R . .
C34 C 1.1741(9) 0.8764(5) 0.7122(4) 0.122(3) Uani 1 1 d . . .
H34 H 1.1874 0.8468 0.6846 0.146 Uiso 1 1 calc R . .
C35 C 1.2611(10) 0.9087(5) 0.7458(5) 0.121(3) Uani 1 1 d . . .
H35 H 1.3348 0.9014 0.7403 0.145 Uiso 1 1 calc R . .
C36 C 1.2493(9) 0.9496(5) 0.7853(5) 0.116(3) Uani 1 1 d . . .
H36 H 1.3130 0.9714 0.8071 0.139 Uiso 1 1 calc R . .
C37 C 1.1368(9) 0.9612(3) 0.7955(3) 0.094(2) Uani 1 1 d . . .
H37 H 1.1281 0.9907 0.8244 0.113 Uiso 1 1 calc R . .
C38 C 1.0401(7) 0.9290(3) 0.7629(3) 0.073(2) Uani 1 1 d . . .
C39 C 0.9208(6) 0.9358(3) 0.7748(3) 0.078(2) Uani 1 1 d . . .
H39A H 0.9113 0.9753 0.7899 0.094 Uiso 1 1 calc R . .
H39B H 0.8622 0.9292 0.7345 0.094 Uiso 1 1 calc R . .
C40 C 0.9086(5) 0.9071(3) 0.8852(3) 0.0532(15) Uani 1 1 d . . .
C41 C 0.9020(5) 0.8585(3) 0.9327(3) 0.0538(16) Uani 1 1 d . . .
C42 C 0.8942(6) 0.8735(3) 0.9935(3) 0.0724(19) Uani 1 1 d . . .
H42 H 0.8946 0.9133 1.0034 0.087 Uiso 1 1 calc R . .
C43 C 0.8860(6) 0.8353(3) 1.0410(3) 0.090(2) Uani 1 1 d . . .
H43 H 0.8829 0.8478 1.0824 0.108 Uiso 1 1 calc R . .
C44 C 0.8825(7) 0.7761(4) 1.0241(4) 0.093(2) Uani 1 1 d . . .
H44 H 0.8767 0.7484 1.0554 0.111 Uiso 1 1 calc R . .
C45 C 0.8871(6) 0.7575(3) 0.9644(4) 0.076(2) Uani 1 1 d . . .
H45 H 0.8842 0.7175 0.9552 0.091 Uiso 1 1 calc R . .
C46 C 0.8963(5) 0.7979(3) 0.9164(3) 0.0614(16) Uani 1 1 d . . .
C47 C 0.8873(6) 0.7216(3) 0.8357(3) 0.088(2) Uani 1 1 d . . .
H47A H 0.8136 0.7074 0.8412 0.106 Uiso 1 1 calc R . .
H47B H 0.9484 0.6971 0.8613 0.106 Uiso 1 1 calc R . .
C48 C 0.8892(7) 0.7201(3) 0.7660(3) 0.090(2) Uani 1 1 d . . .
H48A H 0.9530 0.7436 0.7591 0.108 Uiso 1 1 calc R . .
H48B H 0.8995 0.6801 0.7528 0.108 Uiso 1 1 calc R . .
C49 C 0.7885(7) 0.7704(3) 0.6710(4) 0.098(2) Uani 1 1 d . . .
H49A H 0.8365 0.7474 0.6493 0.118 Uiso 1 1 calc R . .
H49B H 0.8236 0.8088 0.6807 0.118 Uiso 1 1 calc R . .
C50 C 0.6724(7) 0.7766(2) 0.6279(3) 0.085(2) Uani 1 1 d . . .
H50A H 0.6227 0.7964 0.6512 0.102 Uiso 1 1 calc R . .
H50B H 0.6763 0.8006 0.5906 0.102 Uiso 1 1 calc R . .
C51 C 0.5961(5) 0.7072(3) 0.5424(3) 0.0536(16) Uani 1 1 d . . .
C52 C 0.5664(6) 0.7482(3) 0.4928(3) 0.0703(18) Uani 1 1 d . . .
H52 H 0.5683 0.7880 0.5032 0.084 Uiso 1 1 calc R . .
C53 C 0.5341(7) 0.7314(3) 0.4282(3) 0.091(2) Uani 1 1 d . . .
H53 H 0.5145 0.7595 0.3953 0.109 Uiso 1 1 calc R . .
C54 C 0.5311(8) 0.6724(3) 0.4129(3) 0.104(3) Uani 1 1 d . . .
H54 H 0.5094 0.6604 0.3695 0.124 Uiso 1 1 calc R . .
C55 C 0.5608(7) 0.6306(3) 0.4631(3) 0.088(2) Uani 1 1 d . . .
H55 H 0.5590 0.5909 0.4526 0.105 Uiso 1 1 calc R . .
C56 C 0.5921(6) 0.6473(3) 0.5265(3) 0.066(2) Uani 1 1 d . . .
C57 C 0.6180(6) 0.6001(3) 0.5755(3) 0.0643(18) Uani 1 1 d . . .
C58 C 0.6560(7) 0.5670(3) 0.6896(3) 0.092(2) Uani 1 1 d . . .
H58A H 0.7383 0.5650 0.7098 0.110 Uiso 1 1 calc R . .
H58B H 0.6312 0.5286 0.6715 0.110 Uiso 1 1 calc R . .
C59 C 0.5922(8) 0.5824(3) 0.7405(3) 0.073(2) Uani 1 1 d . . .
C60 C 0.4816(8) 0.5651(4) 0.7340(4) 0.088(2) Uani 1 1 d . . .
H60 H 0.4455 0.5422 0.6984 0.106 Uiso 1 1 calc R . .
C61 C 0.4236(7) 0.5802(3) 0.7778(5) 0.093(2) Uani 1 1 d . . .
H61 H 0.3472 0.5682 0.7715 0.112 Uiso 1 1 calc R . .
C62 C 0.4713(9) 0.6118(4) 0.8298(5) 0.109(3) Uani 1 1 d . . .
H62 H 0.4268 0.6254 0.8573 0.131 Uiso 1 1 calc R . .
C63 C 0.5858(10) 0.6243(4) 0.8428(4) 0.122(3) Uani 1 1 d . . .
H63 H 0.6238 0.6408 0.8826 0.147 Uiso 1 1 calc R . .
C64 C 0.6457(8) 0.6118(3) 0.7952(4) 0.104(3) Uani 1 1 d . . .
H64 H 0.7221 0.6237 0.8011 0.124 Uiso 1 1 calc R . .
C65 C 0.9519(9) 0.2536(4) 0.7333(4) 0.150(3) Uani 1 1 d DU . .
H65 H 0.8931 0.2391 0.7508 0.179 Uiso 1 1 calc R . .
C66 C 1.0724(11) 0.2442(5) 0.7698(5) 0.175(4) Uani 1 1 d DU . .
H66 H 1.0940 0.2237 0.8090 0.209 Uiso 1 1 calc R . .
C67 C 1.1504(11) 0.2695(5) 0.7385(6) 0.180(4) Uani 1 1 d DU . .
H67 H 1.2291 0.2678 0.7582 0.216 Uiso 1 1 calc R . .
C68 C 1.1137(12) 0.2970(5) 0.6793(6) 0.190(4) Uani 1 1 d DU . .
H68 H 1.1710 0.3124 0.6613 0.227 Uiso 1 1 calc R . .
C69 C 0.9990(11) 0.3043(5) 0.6426(5) 0.171(4) Uani 1 1 d DU . .
H69 H 0.9779 0.3218 0.6015 0.205 Uiso 1 1 calc R . .
C70 C 0.9221(11) 0.2823(4) 0.6755(4) 0.127(3) Uani 1 1 d DU . .
C71 C 0.7935(9) 0.2893(4) 0.6403(4) 0.158(4) Uani 1 1 d . . .
H71A H 0.7461 0.2705 0.6657 0.190 Uiso 1 1 calc R . .
H71B H 0.7736 0.3307 0.6365 0.190 Uiso 1 1 calc R . .
C72 C 0.7226(6) 0.2918(3) 0.5256(3) 0.0700(18) Uani 1 1 d . . .
C73 C 0.6914(5) 0.2617(3) 0.4584(3) 0.0625(16) Uani 1 1 d . . .
C74 C 0.6580(5) 0.2952(3) 0.4041(3) 0.0716(18) Uani 1 1 d . . .
H74 H 0.6549 0.3358 0.4078 0.086 Uiso 1 1 calc R . .
C75 C 0.6288(6) 0.2692(4) 0.3435(3) 0.085(2) Uani 1 1 d . . .
H75 H 0.6051 0.2928 0.3067 0.102 Uiso 1 1 calc R . .
C76 C 0.6335(6) 0.2095(3) 0.3359(4) 0.083(2) Uani 1 1 d . . .
H76 H 0.6139 0.1925 0.2946 0.100 Uiso 1 1 calc R . .
C77 C 0.6677(6) 0.1755(3) 0.3904(4) 0.086(2) Uani 1 1 d . . .
H77 H 0.6715 0.1351 0.3855 0.103 Uiso 1 1 calc R . .
C78 C 0.6972(5) 0.1992(3) 0.4532(3) 0.0675(17) Uani 1 1 d . . .
C79 C 0.7354(7) 0.1045(3) 0.5052(4) 0.099(3) Uani 1 1 d . . .
H79A H 0.7910 0.0918 0.4814 0.119 Uiso 1 1 calc R . .
H79B H 0.6599 0.0892 0.4834 0.119 Uiso 1 1 calc R . .
C80 C 0.7692(7) 0.0840(3) 0.5723(5) 0.111(3) Uani 1 1 d . . .
H80A H 0.7181 0.1006 0.5969 0.133 Uiso 1 1 calc R . .
H80B H 0.7628 0.0416 0.5734 0.133 Uiso 1 1 calc R . .
C81 C 0.9167(8) 0.0851(4) 0.6678(4) 0.124(3) Uani 1 1 d . . .
H81A H 0.9049 0.0434 0.6726 0.149 Uiso 1 1 calc R . .
H81B H 0.8695 0.1061 0.6917 0.149 Uiso 1 1 calc R . .
C82 C 1.0431(9) 0.1001(4) 0.6958(4) 0.120(3) Uani 1 1 d . . .
H82A H 1.0574 0.1410 0.6875 0.144 Uiso 1 1 calc R . .
H82B H 1.0646 0.0935 0.7426 0.144 Uiso 1 1 calc R . .
C83 C 1.2271(7) 0.0638(4) 0.6815(4) 0.083(2) Uani 1 1 d . . .
C84 C 1.2877(10) 0.0963(4) 0.7354(4) 0.108(3) Uani 1 1 d . . .
H84 H 1.2475 0.1194 0.7587 0.130 Uiso 1 1 calc R . .
C85 C 1.4004(13) 0.0943(5) 0.7530(5) 0.138(4) Uani 1 1 d . . .
H85 H 1.4409 0.1155 0.7890 0.166 Uiso 1 1 calc R . .
C86 C 1.4578(8) 0.0608(6) 0.7180(5) 0.132(4) Uani 1 1 d . . .
H86 H 1.5382 0.0597 0.7298 0.158 Uiso 1 1 calc R . .
C87 C 1.3987(9) 0.0287(4) 0.6658(5) 0.105(3) Uani 1 1 d . . .
H87 H 1.4395 0.0051 0.6433 0.126 Uiso 1 1 calc R . .
C88 C 1.2835(8) 0.0306(3) 0.6465(3) 0.0713(19) Uani 1 1 d . . .
C89 C 1.2285(8) -0.0035(3) 0.5865(4) 0.088(2) Uani 1 1 d . . .
C90 C 1.0373(9) -0.0244(4) 0.5033(4) 0.146(4) Uani 1 1 d . . .
H90A H 0.9827 0.0065 0.4853 0.175 Uiso 1 1 calc R . .
H90B H 1.0836 -0.0322 0.4724 0.175 Uiso 1 1 calc R . .
C91 C 0.9718(6) -0.0791(2) 0.5118(3) 0.120(3) Uani 1 1 d GU . .
C92 C 1.0410(4) -0.1267(3) 0.5376(3) 0.147(3) Uani 1 1 d GU . .
H92 H 1.1206 -0.1221 0.5523 0.177 Uiso 1 1 calc R . .
C93 C 0.9911(6) -0.1814(3) 0.5414(3) 0.145(3) Uani 1 1 d GU . .
H93 H 1.0374 -0.2132 0.5586 0.174 Uiso 1 1 calc R . .
C94 C 0.8721(6) -0.1884(2) 0.5195(3) 0.133(3) Uani 1 1 d GU . .
H94 H 0.8387 -0.2249 0.5220 0.160 Uiso 1 1 calc R . .
C95 C 0.8029(4) -0.1407(3) 0.4937(3) 0.157(3) Uani 1 1 d GU . .
H95 H 0.7233 -0.1454 0.4790 0.189 Uiso 1 1 calc R . .
C96 C 0.8528(5) -0.0861(2) 0.4899(3) 0.149(3) Uani 1 1 d GU . .
H96 H 0.8065 -0.0542 0.4726 0.179 Uiso 1 1 calc R . .
N1 N 0.4020(5) 1.4713(2) 1.0138(2) 0.0730(15) Uani 1 1 d . . .
H1A H 0.4530 1.4583 0.9949 0.088 Uiso 1 1 calc R . .
N2 N 0.7973(6) 1.2381(3) 0.9517(3) 0.100(2) Uani 1 1 d . B .
H2A H 0.7770 1.2716 0.9642 0.119 Uiso 1 1 calc R . .
N3 N 0.9082(4) 0.8935(2) 0.8236(2) 0.0661(14) Uani 1 1 d . . .
H3A H 0.8998 0.8572 0.8123 0.079 Uiso 1 1 calc R . .
N4 N 0.6348(5) 0.6103(2) 0.6374(2) 0.0740(16) Uani 1 1 d . . .
H4A H 0.6332 0.6465 0.6488 0.089 Uiso 1 1 calc R . .
N5 N 0.7706(5) 0.2635(3) 0.5768(3) 0.094(2) Uani 1 1 d . . .
H5A H 0.7900 0.2276 0.5732 0.112 Uiso 1 1 calc R . .
N6 N 1.1161(7) -0.0036(3) 0.5680(4) 0.137(3) Uani 1 1 d . . .
H6 H 1.0813 0.0098 0.5961 0.164 Uiso 1 1 calc R . .
N7 N 1.0763(7) 1.0398(5) 1.0863(4) 0.120(3) Uani 1 1 d . . .
N8 N 1.1312(7) 1.1067(4) 0.9158(4) 0.113(2) Uani 1 1 d . . .
N9 N 0.7844(6) 1.0836(3) 0.8123(4) 0.092(2) Uani 1 1 d . . .
N10 N 0.8040(8) 0.4480(5) 0.6525(5) 0.134(4) Uani 1 1 d . . .
N11 N 0.4371(7) 0.4180(4) 0.6108(3) 0.094(2) Uani 1 1 d . . .
N12 N 0.4044(6) 0.4377(3) 0.4137(3) 0.0886(17) Uani 1 1 d . . .
O1 O 0.2244(4) 1.5112(2) 1.0013(2) 0.0787(13) Uani 1 1 d . . .
O2 O 0.4708(4) 1.46150(18) 0.90727(18) 0.0808(13) Uani 1 1 d . . .
O3 O 0.6666(4) 1.40798(19) 0.9768(2) 0.0803(13) Uani 1 1 d . . .
O4 O 0.7755(4) 1.3064(2) 1.0483(2) 0.0813(13) Uani 1 1 d . . .
O5 O 0.8309(4) 1.1447(2) 0.9737(2) 0.0956(16) Uani 1 1 d . . .
O6 O 0.9221(4) 0.95848(15) 0.90566(18) 0.0692(12) Uani 1 1 d . . .
O7 O 0.9048(4) 0.78246(18) 0.8560(2) 0.0751(13) Uani 1 1 d . . .
O8 O 0.7824(4) 0.7430(2) 0.7285(2) 0.0979(15) Uani 1 1 d . . .
O9 O 0.6253(5) 0.72214(17) 0.6063(2) 0.0946(17) Uani 1 1 d . . .
O10 O 0.6246(4) 0.54767(19) 0.55697(18) 0.0884(13) Uani 1 1 d . . .
O11 O 0.6947(4) 0.34526(18) 0.5263(2) 0.0831(14) Uani 1 1 d . . .
O12 O 0.7324(4) 0.16788(18) 0.5085(2) 0.0848(14) Uani 1 1 d . . .
O13 O 0.8828(5) 0.1008(2) 0.6007(3) 0.0951(15) Uani 1 1 d . . .
O14 O 1.1086(5) 0.0625(3) 0.6638(2) 0.0972(14) Uani 1 1 d . . .
O15 O 1.2829(5) -0.0270(2) 0.5504(2) 0.1044(17) Uani 1 1 d . . .
O16 O 1.0371(6) 1.0894(3) 1.0664(3) 0.123(2) Uani 1 1 d . . .
O17 O 1.1324(6) 1.0299(3) 1.1405(3) 0.175(4) Uani 1 1 d . . .
O18 O 1.0531(4) 0.9982(3) 1.0447(3) 0.0968(16) Uani 1 1 d . . .
O19 O 1.1197(4) 1.0531(3) 0.9221(3) 0.1096(16) Uani 1 1 d . . .
O20 O 1.2052(6) 1.1282(3) 0.8919(4) 0.170(3) Uani 1 1 d . . .
O21 O 1.0609(5) 1.1385(2) 0.9364(3) 0.1173(19) Uani 1 1 d . . .
O22 O 0.7381(4) 1.0653(2) 0.8549(2) 0.0862(15) Uani 1 1 d . . .
O23 O 0.7304(5) 1.0996(3) 0.7588(3) 0.157(3) Uani 1 1 d . . .
O24 O 0.8914(5) 1.0863(2) 0.8290(2) 0.1043(17) Uani 1 1 d . . .
O25 O 0.7058(6) 0.4322(3) 0.6531(3) 0.104(2) Uani 1 1 d . . .
O26 O 0.8795(6) 0.4521(4) 0.7030(4) 0.230(5) Uani 1 1 d . . .
O27 O 0.8263(6) 0.4592(3) 0.5992(3) 0.139(3) Uani 1 1 d . . .
O28 O 0.4854(5) 0.3785(2) 0.5854(2) 0.0969(16) Uani 1 1 d . . .
O29 O 0.3781(6) 0.4085(3) 0.6469(3) 0.134(2) Uani 1 1 d . . .
O30 O 0.4571(5) 0.4700(2) 0.5928(2) 0.0935(16) Uani 1 1 d . . .
O31 O 0.4708(5) 0.3948(2) 0.4326(2) 0.1012(18) Uani 1 1 d . . .
O32 O 0.3238(5) 0.4362(3) 0.3669(3) 0.135(2) Uani 1 1 d . . .
O33 O 0.4344(4) 0.4851(2) 0.4468(2) 0.0934(16) 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'
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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 La1 O6 153.67(15) . .
O5 La1 O1 81.82(18) . 2_647
O6 La1 O1 81.23(14) . 2_647
O5 La1 O21 75.3(2) . .
O6 La1 O21 124.54(18) . .
O1 La1 O21 153.87(17) 2_647 .
O5 La1 O18 119.48(17) . .
O6 La1 O18 76.93(16) . .
O1 La1 O18 79.86(15) 2_647 .
O21 La1 O18 100.38(18) . .
O5 La1 O19 123.95(19) . .
O6 La1 O19 78.32(17) . .
O1 La1 O19 150.96(17) 2_647 .
O21 La1 O19 48.65(19) . .
O18 La1 O19 75.59(17) . .
O5 La1 O24 91.00(17) . .
O6 La1 O24 82.61(14) . .
O1 La1 O24 125.37(15) 2_647 .
O21 La1 O24 68.24(18) . .
O18 La1 O24 144.51(17) . .
O19 La1 O24 72.04(17) . .
O5 La1 O22 75.51(16) . .
O6 La1 O22 81.48(16) . .
O1 La1 O22 78.60(15) 2_647 .
O21 La1 O22 107.20(18) . .
O18 La1 O22 151.47(17) . .
O19 La1 O22 118.01(16) . .
O24 La1 O22 47.48(15) . .
O5 La1 O16 73.9(2) . .
O6 La1 O16 125.90(19) . .
O1 La1 O16 89.67(19) 2_647 .
O21 La1 O16 72.0(2) . .
O18 La1 O16 49.00(19) . .
O19 La1 O16 85.87(19) . .
O24 La1 O16 139.9(2) . .
O22 La1 O16 148.47(19) . .
O10 La2 O15 83.51(14) . 2_756
O10 La2 O11 154.71(15) . .
O15 La2 O11 86.99(16) 2_756 .
O10 La2 O25 83.76(16) . .
O15 La2 O25 125.2(2) 2_756 .
O11 La2 O25 82.71(16) . .
O10 La2 O28 117.67(16) . .
O15 La2 O28 156.99(16) 2_756 .
O11 La2 O28 76.95(17) . .
O25 La2 O28 69.43(19) . .
O10 La2 O30 70.65(16) . .
O15 La2 O30 147.27(17) 2_756 .
O11 La2 O30 124.62(17) . .
O25 La2 O30 72.66(19) . .
O28 La2 O30 48.19(17) . .
O10 La2 O31 125.89(16) . .
O15 La2 O31 84.01(18) 2_756 .
O11 La2 O31 76.01(15) . .
O25 La2 O31 142.86(19) . .
O28 La2 O31 76.26(17) . .
O30 La2 O31 94.92(17) . .
O10 La2 O33 77.88(15) . .
O15 La2 O33 83.74(18) 2_756 .
O11 La2 O33 124.33(14) . .
O25 La2 O33 143.62(18) . .
O28 La2 O33 91.75(16) . .
O30 La2 O33 71.70(17) . .
O31 La2 O33 48.49(14) . .
O10 La2 O27 76.0(2) . .
O15 La2 O27 76.4(2) 2_756 .
O11 La2 O27 79.0(2) . .
O25 La2 O27 48.9(2) . .
O28 La2 O27 115.7(2) . .
O30 La2 O27 114.63(19) . .
O31 La2 O27 148.9(2) . .
O33 La2 O27 148.6(2) . .
C6 C1 C2 118.4(7) . .
C6 C1 H1 120.8 . .
C2 C1 H1 120.8 . .
C3 C2 C1 121.3(7) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C2 C3 C4 119.0(7) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 120.0(7) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.7(7) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C1 C6 C5 120.5(7) . .
C1 C6 C7 121.4(7) . .
C5 C6 C7 118.1(6) . .
N1 C7 C6 114.8(5) . .
N1 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
N1 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.5 . .
O1 C8 N1 122.2(6) . .
O1 C8 C9 121.1(6) . .
N1 C8 C9 116.7(7) . .
C10 C9 C14 121.0(7) . .
C10 C9 C8 115.4(7) . .
C14 C9 C8 123.6(6) . .
C9 C10 C11 119.4(7) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C12 C11 C10 119.1(7) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C13 C12 C11 121.8(7) . .
C13 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C12 C13 C14 119.6(8) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
O2 C14 C13 123.0(6) . .
O2 C14 C9 117.9(6) . .
C13 C14 C9 119.1(6) . .
O2 C15 C16 107.0(5) . .
O2 C15 H15A 110.3 . .
C16 C15 H15A 110.3 . .
O2 C15 H15B 110.3 . .
C16 C15 H15B 110.3 . .
H15A C15 H15B 108.6 . .
O3 C16 C15 109.2(6) . .
O3 C16 H16A 109.8 . .
C15 C16 H16A 109.8 . .
O3 C16 H16B 109.8 . .
C15 C16 H16B 109.8 . .
H16A C16 H16B 108.3 . .
O3 C17 C18 109.7(6) . .
O3 C17 H17A 109.7 . .
C18 C17 H17A 109.7 . .
O3 C17 H17B 109.7 . .
C18 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
O4 C18 C17 108.8(5) . .
O4 C18 H18A 109.9 . .
C17 C18 H18A 109.9 . .
O4 C18 H18B 109.9 . .
C17 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
O4 C19 C24 117.6(7) . .
O4 C19 C20 122.3(7) . .
C24 C19 C20 120.1(7) . .
C21 C20 C19 120.8(7) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C22 C21 C20 119.1(8) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C21 C22 C23 119.8(9) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 124.3(8) . .
C24 C23 H23 117.9 . .
C22 C23 H23 117.9 . .
C19 C24 C23 115.8(7) . .
C19 C24 C25 128.3(8) . .
C23 C24 C25 115.9(8) . .
O5 C25 N2 119.2(7) . .
O5 C25 C24 121.9(7) . .
N2 C25 C24 118.9(7) . .
C27 C26 N2 111.9(7) . .
C27 C26 C27' 23.78(17) . .
N2 C26 C27' 113.3(7) . .
C27 C26 H26A 109.2 . .
N2 C26 H26A 109.2 . .
C27' C26 H26A 126.5 . .
C27 C26 H26B 109.2 . .
N2 C26 H26B 109.2 . .
C27' C26 H26B 87.1 . .
H26A C26 H26B 107.9 . .
C26 C27 C28 113.5(9) . .
C26 C27 C32 126.5(9) . .
C28 C27 C32 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
C28' C27' C32' 120.0 . .
C28' C27' C26 116.0(8) . .
C32' C27' C26 123.9(8) . .
C27' C28' C29' 120.0 . .
C27' C28' H28' 120.0 . .
C29' C28' H28' 120.0 . .
C28' C29' C30' 120.0 . .
C28' C29' H29' 120.0 . .
C30' C29' H29' 120.0 . .
C31' C30' C29' 120.0 . .
C31' C30' H30' 120.0 . .
C29' C30' H30' 120.0 . .
C30' C31' C32' 120.0 . .
C30' C31' H31' 120.0 . .
C32' C31' H31' 120.0 . .
C31' C32' C27' 120.0 . .
C31' C32' H32' 120.0 . .
C27' C32' H32' 120.0 . .
C38 C33 C34 121.6(8) . .
C38 C33 H33 119.2 . .
C34 C33 H33 119.2 . .
C35 C34 C33 119.2(9) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C36 C35 C34 123.7(12) . .
C36 C35 H35 118.1 . .
C34 C35 H35 118.1 . .
C35 C36 C37 119.3(10) . .
C35 C36 H36 120.3 . .
C37 C36 H36 120.3 . .
C38 C37 C36 121.1(8) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C33 C38 C37 114.9(8) . .
C33 C38 C39 121.1(7) . .
C37 C38 C39 124.0(7) . .
N3 C39 C38 108.6(5) . .
N3 C39 H39A 110.0 . .
C38 C39 H39A 110.0 . .
N3 C39 H39B 110.0 . .
C38 C39 H39B 110.0 . .
H39A C39 H39B 108.4 . .
O6 C40 N3 121.7(5) . .
O6 C40 C41 118.8(5) . .
N3 C40 C41 119.3(5) . .
C42 C41 C46 117.6(6) . .
C42 C41 C40 118.3(6) . .
C46 C41 C40 123.9(6) . .
C43 C42 C41 125.3(7) . .
C43 C42 H42 117.3 . .
C41 C42 H42 117.3 . .
C42 C43 C44 115.9(7) . .
C42 C43 H43 122.0 . .
C44 C43 H43 122.0 . .
C45 C44 C43 122.6(7) . .
C45 C44 H44 118.7 . .
C43 C44 H44 118.7 . .
C44 C45 C46 120.2(7) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
O7 C46 C45 123.5(6) . .
O7 C46 C41 118.2(6) . .
C45 C46 C41 118.2(6) . .
O7 C47 C48 106.3(5) . .
O7 C47 H47A 110.5 . .
C48 C47 H47A 110.5 . .
O7 C47 H47B 110.5 . .
C48 C47 H47B 110.5 . .
H47A C47 H47B 108.7 . .
O8 C48 C47 108.3(6) . .
O8 C48 H48A 110.0 . .
C47 C48 H48A 110.0 . .
O8 C48 H48B 110.0 . .
C47 C48 H48B 110.0 . .
H48A C48 H48B 108.4 . .
O8 C49 C50 110.0(7) . .
O8 C49 H49A 109.7 . .
C50 C49 H49A 109.7 . .
O8 C49 H49B 109.7 . .
C50 C49 H49B 109.7 . .
H49A C49 H49B 108.2 . .
O9 C50 C49 111.1(5) . .
O9 C50 H50A 109.4 . .
C49 C50 H50A 109.4 . .
O9 C50 H50B 109.4 . .
C49 C50 H50B 109.4 . .
H50A C50 H50B 108.0 . .
O9 C51 C52 122.8(6) . .
O9 C51 C56 118.0(5) . .
C52 C51 C56 119.2(6) . .
C53 C52 C51 121.3(6) . .
C53 C52 H52 119.3 . .
C51 C52 H52 119.3 . .
C52 C53 C54 119.1(6) . .
C52 C53 H53 120.4 . .
C54 C53 H53 120.4 . .
C53 C54 C55 119.8(6) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C56 C55 C54 121.0(6) . .
C56 C55 H55 119.5 . .
C54 C55 H55 119.5 . .
C55 C56 C51 119.6(6) . .
C55 C56 C57 116.8(6) . .
C51 C56 C57 123.5(6) . .
O10 C57 N4 118.5(6) . .
O10 C57 C56 119.3(6) . .
N4 C57 C56 122.2(6) . .
N4 C58 C59 111.1(5) . .
N4 C58 H58A 109.4 . .
C59 C58 H58A 109.4 . .
N4 C58 H58B 109.4 . .
C59 C58 H58B 109.4 . .
H58A C58 H58B 108.0 . .
C64 C59 C60 118.3(7) . .
C64 C59 C58 120.7(8) . .
C60 C59 C58 120.9(8) . .
C61 C60 C59 121.1(8) . .
C61 C60 H60 119.4 . .
C59 C60 H60 119.4 . .
C62 C61 C60 122.0(9) . .
C62 C61 H61 119.0 . .
C60 C61 H61 119.0 . .
C61 C62 C63 119.2(9) . .
C61 C62 H62 120.4 . .
C63 C62 H62 120.4 . .
C62 C63 C64 118.7(8) . .
C62 C63 H63 120.6 . .
C64 C63 H63 120.6 . .
C59 C64 C63 119.9(8) . .
C59 C64 H64 120.1 . .
C63 C64 H64 120.1 . .
C70 C65 C66 123.3(11) . .
C70 C65 H65 118.4 . .
C66 C65 H65 118.4 . .
C67 C66 C65 111.9(11) . .
C67 C66 H66 124.1 . .
C65 C66 H66 124.1 . .
C68 C67 C66 121.5(12) . .
C68 C67 H67 119.3 . .
C66 C67 H67 119.3 . .
C67 C68 C69 127.3(13) . .
C67 C68 H68 116.4 . .
C69 C68 H68 116.4 . .
C70 C69 C68 110.9(11) . .
C70 C69 H69 124.5 . .
C68 C69 H69 124.5 . .
C65 C70 C69 125.0(12) . .
C65 C70 C71 119.6(11) . .
C69 C70 C71 115.3(9) . .
N5 C71 C70 110.4(7) . .
N5 C71 H71A 109.6 . .
C70 C71 H71A 109.6 . .
N5 C71 H71B 109.6 . .
C70 C71 H71B 109.6 . .
H71A C71 H71B 108.1 . .
O11 C72 N5 123.0(6) . .
O11 C72 C73 115.9(6) . .
N5 C72 C73 121.1(6) . .
C74 C73 C78 120.3(6) . .
C74 C73 C72 119.0(6) . .
C78 C73 C72 120.7(6) . .
C73 C74 C75 120.1(6) . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
C74 C75 C76 121.8(6) . .
C74 C75 H75 119.1 . .
C76 C75 H75 119.1 . .
C77 C76 C75 118.4(7) . .
C77 C76 H76 120.8 . .
C75 C76 H76 120.8 . .
C76 C77 C78 122.5(7) . .
C76 C77 H77 118.8 . .
C78 C77 H77 118.8 . .
O12 C78 C77 124.9(6) . .
O12 C78 C73 118.1(6) . .
C77 C78 C73 116.9(6) . .
O12 C79 C80 106.2(6) . .
O12 C79 H79A 110.5 . .
C80 C79 H79A 110.5 . .
O12 C79 H79B 110.5 . .
C80 C79 H79B 110.5 . .
H79A C79 H79B 108.7 . .
O13 C80 C79 109.7(7) . .
O13 C80 H80A 109.7 . .
C79 C80 H80A 109.7 . .
O13 C80 H80B 109.7 . .
C79 C80 H80B 109.7 . .
H80A C80 H80B 108.2 . .
O13 C81 C82 110.0(7) . .
O13 C81 H81A 109.7 . .
C82 C81 H81A 109.7 . .
O13 C81 H81B 109.7 . .
C82 C81 H81B 109.7 . .
H81A C81 H81B 108.2 . .
O14 C82 C81 106.7(7) . .
O14 C82 H82A 110.4 . .
C81 C82 H82A 110.4 . .
O14 C82 H82B 110.4 . .
C81 C82 H82B 110.4 . .
H82A C82 H82B 108.6 . .
C88 C83 O14 117.3(8) . .
C88 C83 C84 121.0(8) . .
O14 C83 C84 121.6(9) . .
C85 C84 C83 120.1(10) . .
C85 C84 H84 119.9 . .
C83 C84 H84 120.0 . .
C84 C85 C86 119.2(11) . .
C84 C85 H85 120.4 . .
C86 C85 H85 120.4 . .
C85 C86 C87 120.7(10) . .
C85 C86 H86 119.6 . .
C87 C86 H86 119.6 . .
C88 C87 C86 121.1(9) . .
C88 C87 H87 119.4 . .
C86 C87 H87 119.4 . .
C87 C88 C83 117.8(8) . .
C87 C88 C89 116.5(9) . .
C83 C88 C89 125.7(8) . .
O15 C89 N6 118.2(8) . .
O15 C89 C88 124.1(8) . .
N6 C89 C88 117.4(8) . .
C91 C90 N6 111.8(7) . .
C91 C90 H90A 109.3 . .
N6 C90 H90A 109.3 . .
C91 C90 H90B 109.3 . .
N6 C90 H90B 109.3 . .
H90A C90 H90B 107.9 . .
C92 C91 C96 120.0 . .
C92 C91 C90 114.7(6) . .
C96 C91 C90 124.9(6) . .
C93 C92 C91 120.0 . .
C93 C92 H92 120.0 . .
C91 C92 H92 120.0 . .
C92 C93 C94 120.0 . .
C92 C93 H93 120.0 . .
C94 C93 H93 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 H94 120.0 . .
C93 C94 H94 120.0 . .
C94 C95 C96 120.0 . .
C94 C95 H95 120.0 . .
C96 C95 H95 120.0 . .
C95 C96 C91 120.0 . .
C95 C96 H96 120.0 . .
C91 C96 H96 120.0 . .
C8 N1 C7 122.3(6) . .
C8 N1 H1A 118.8 . .
C7 N1 H1A 118.8 . .
C25 N2 C26 123.5(6) . .
C25 N2 H2A 118.3 . .
C26 N2 H2A 118.3 . .
C40 N3 C39 124.3(5) . .
C40 N3 H3A 117.8 . .
C39 N3 H3A 117.8 . .
C57 N4 C58 126.8(5) . .
C57 N4 H4A 116.6 . .
C58 N4 H4A 116.6 . .
C72 N5 C71 122.3(6) . .
C72 N5 H5A 118.8 . .
C71 N5 H5A 118.8 . .
C89 N6 C90 129.0(8) . .
C89 N6 H6 115.5 . .
C90 N6 H6 115.5 . .
O17 N7 O16 124.4(9) . .
O17 N7 O18 119.6(10) . .
O16 N7 O18 116.1(9) . .
O20 N8 O19 123.3(10) . .
O20 N8 O21 121.4(9) . .
O19 N8 O21 115.3(8) . .
O23 N9 O24 121.6(7) . .
O23 N9 O22 123.3(7) . .
O24 N9 O22 115.0(7) . .
O26 N10 O25 121.1(12) . .
O26 N10 O27 119.9(12) . .
O25 N10 O27 119.0(10) . .
O29 N11 O28 123.8(8) . .
O29 N11 O30 123.0(8) . .
O28 N11 O30 113.2(7) . .
O32 N12 O31 123.6(7) . .
O32 N12 O33 122.2(8) . .
O31 N12 O33 114.1(6) . .
C8 O1 La1 178.7(4) . 2_657
C14 O2 C15 118.4(5) . .
C16 O3 C17 112.1(6) . .
C19 O4 C18 121.1(5) . .
C25 O5 La1 164.5(5) . .
C40 O6 La1 171.6(4) . .
C46 O7 C47 119.4(5) . .
C49 O8 C48 114.9(6) . .
C51 O9 C50 122.3(5) . .
C57 O10 La2 170.7(4) . .
C72 O11 La2 171.6(5) . .
C78 O12 C79 119.6(5) . .
C80 O13 C81 111.5(7) . .
C83 O14 C82 120.2(7) . .
C89 O15 La2 169.4(5) . 2_746
N7 O16 La1 96.7(5) . .
N7 O18 La1 98.0(6) . .
N8 O19 La1 97.6(5) . .
N8 O21 La1 96.9(5) . .
N9 O22 La1 98.5(5) . .
N9 O24 La1 98.8(5) . .
N10 O25 La2 97.6(7) . .
N10 O27 La2 94.3(6) . .
N11 O28 La2 99.3(5) . .
N11 O30 La2 98.4(5) . .
N12 O31 La2 99.1(4) . .
N12 O33 La2 98.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O5 2.403(5) .
La1 O6 2.415(4) .
La1 O1 2.456(5) 2_647
La1 O21 2.568(6) .
La1 O18 2.569(5) .
La1 O19 2.569(5) .
La1 O24 2.593(5) .
La1 O22 2.600(4) .
La1 O16 2.607(6) .
La2 O10 2.420(4) .
La2 O15 2.443(6) 2_756
La2 O11 2.457(4) .
La2 O25 2.547(5) .
La2 O28 2.599(5) .
La2 O30 2.600(5) .
La2 O31 2.602(5) .
La2 O33 2.603(5) .
La2 O27 2.604(7) .
C1 C6 1.346(8) .
C1 C2 1.405(9) .
C1 H1 0.9300 .
C2 C3 1.360(9) .
C2 H2 0.9300 .
C3 C4 1.368(10) .
C3 H3 0.9300 .
C4 C5 1.366(8) .
C4 H4 0.9300 .
C5 C6 1.373(8) .
C5 H5 0.9300 .
C6 C7 1.517(8) .
C7 N1 1.490(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O1 1.256(7) .
C8 N1 1.325(7) .
C8 C9 1.516(8) .
C9 C10 1.357(9) .
C9 C14 1.398(8) .
C10 C11 1.408(9) .
C10 H10 0.9300 .
C11 C12 1.379(10) .
C11 H11 0.9300 .
C12 C13 1.351(9) .
C12 H12 0.9300 .
C13 C14 1.398(8) .
C13 H13 0.9300 .
C14 O2 1.343(7) .
C15 O2 1.410(6) .
C15 C16 1.466(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O3 1.404(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O3 1.426(7) .
C17 C18 1.475(8) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 O4 1.424(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O4 1.358(7) .
C19 C24 1.365(9) .
C19 C20 1.431(9) .
C20 C21 1.392(10) .
C20 H20 0.9300 .
C21 C22 1.318(11) .
C21 H21 0.9300 .
C22 C23 1.392(10) .
C22 H22 0.9300 .
C23 C24 1.388(9) .
C23 H23 0.9300 .
C24 C25 1.433(9) .
C25 O5 1.245(7) .
C25 N2 1.300(8) .
C26 C27 1.326(9) .
C26 N2 1.476(8) .
C26 C27' 1.498(9) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 C31 1.3900 .
C30 H30 0.9300 .
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 H32 0.9300 .
C27' C28' 1.3899 .
C27' C32' 1.3901 .
C28' C29' 1.3900 .
C28' H28' 0.9300 .
C29' C30' 1.3900 .
C29' H29' 0.9300 .
C30' C31' 1.3900 .
C30' H30' 0.9300 .
C31' C32' 1.3900 .
C31' H31' 0.9300 .
C32' H32' 0.9300 .
C33 C38 1.396(9) .
C33 C34 1.407(10) .
C33 H33 0.9300 .
C34 C35 1.327(11) .
C34 H34 0.9300 .
C35 C36 1.279(11) .
C35 H35 0.9300 .
C36 C37 1.438(11) .
C36 H36 0.9300 .
C37 C38 1.398(9) .
C37 H37 0.9300 .
C38 C39 1.513(9) .
C39 N3 1.447(7) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 O6 1.244(6) .
C40 N3 1.335(6) .
C40 C41 1.510(8) .
C41 C42 1.354(8) .
C41 C46 1.421(8) .
C42 C43 1.348(8) .
C42 H42 0.9300 .
C43 C44 1.393(9) .
C43 H43 0.9300 .
C44 C45 1.344(8) .
C44 H44 0.9300 .
C45 C46 1.395(8) .
C45 H45 0.9300 .
C46 O7 1.351(7) .
C47 O7 1.452(7) .
C47 C48 1.477(8) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 O8 1.423(7) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 O8 1.384(8) .
C49 C50 1.465(9) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 O9 1.392(6) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 O9 1.351(6) .
C51 C52 1.384(7) .
C51 C56 1.405(8) .
C52 C53 1.377(8) .
C52 H52 0.9300 .
C53 C54 1.381(8) .
C53 H53 0.9300 .
C54 C55 1.404(9) .
C54 H54 0.9300 .
C55 C56 1.352(8) .
C55 H55 0.9300 .
C56 C57 1.472(8) .
C57 O10 1.265(6) .
C57 N4 1.294(6) .
C58 N4 1.455(7) .
C58 C59 1.505(8) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C64 1.351(9) .
C59 C60 1.351(9) .
C60 C61 1.330(9) .
C60 H60 0.9300 .
C61 C62 1.320(9) .
C61 H61 0.9300 .
C62 C63 1.355(11) .
C62 H62 0.9300 .
C63 C64 1.400(10) .
C63 H63 0.9300 .
C64 H64 0.9300 .
C65 C70 1.353(9) .
C65 C66 1.470(11) .
C65 H65 0.9300 .
C66 C67 1.393(12) .
C66 H66 0.9300 .
C67 C68 1.370(11) .
C67 H67 0.9300 .
C68 C69 1.406(12) .
C68 H68 0.9300 .
C69 C70 1.377(12) .
C69 H69 0.9300 .
C70 C71 1.539(13) .
C71 N5 1.428(8) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 O11 1.264(7) .
C72 N5 1.267(7) .
C72 C73 1.537(8) .
C73 C74 1.354(7) .
C73 C78 1.430(8) .
C74 C75 1.374(8) .
C74 H74 0.9300 .
C75 C76 1.374(9) .
C75 H75 0.9300 .
C76 C77 1.362(8) .
C76 H76 0.9300 .
C77 C78 1.394(8) .
C77 H77 0.9300 .
C78 O12 1.344(7) .
C79 O12 1.446(7) .
C79 C80 1.452(9) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 O13 1.393(8) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 O13 1.421(8) .
C81 C82 1.516(11) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 O14 1.436(9) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C83 C88 1.348(9) .
C83 O14 1.371(8) .
C83 C84 1.400(10) .
C84 C85 1.304(12) .
C84 H84 0.9300 .
C85 C86 1.359(13) .
C85 H85 0.9300 .
C86 C87 1.365(11) .
C86 H86 0.9300 .
C87 C88 1.335(10) .
C87 H87 0.9300 .
C88 C89 1.494(10) .
C89 O15 1.238(8) .
C89 N6 1.301(9) .
C90 C91 1.504(8) .
C90 N6 1.531(9) .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C91 C92 1.3900 .
C91 C96 1.3900 .
C92 C93 1.3900 .
C92 H92 0.9300 .
C93 C94 1.3900 .
C93 H93 0.9300 .
C94 C95 1.3900 .
C94 H94 0.9300 .
C95 C96 1.3900 .
C95 H95 0.9300 .
C96 H96 0.9300 .
N1 H1A 0.8600 .
N2 H2A 0.8600 .
N3 H3A 0.8600 .
N4 H4A 0.8600 .
N5 H5A 0.8600 .
N6 H6 0.8600 .
N7 O17 1.197(9) .
N7 O16 1.255(9) .
N7 O18 1.275(8) .
N8 O20 1.221(8) .
N8 O19 1.240(9) .
N8 O21 1.264(8) .
N9 O23 1.212(7) .
N9 O24 1.239(7) .
N9 O22 1.240(7) .
N10 O26 1.217(9) .
N10 O25 1.228(10) .
N10 O27 1.246(10) .
N11 O29 1.178(8) .
N11 O28 1.257(7) .
N11 O30 1.286(7) .
N12 O32 1.198(6) .
N12 O31 1.259(8) .
N12 O33 1.288(7) .
O1 La1 2.456(5) 2_657
O15 La2 2.443(6) 2_746
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 2.5(12) . .
C1 C2 C3 C4 -1.1(13) . .
C2 C3 C4 C5 0.7(12) . .
C3 C4 C5 C6 -1.7(11) . .
C2 C1 C6 C5 -3.4(11) . .
C2 C1 C6 C7 178.7(6) . .
C4 C5 C6 C1 3.1(11) . .
C4 C5 C6 C7 -178.9(6) . .
C1 C6 C7 N1 26.5(10) . .
C5 C6 C7 N1 -151.5(6) . .
O1 C8 C9 C10 -17.6(8) . .
N1 C8 C9 C10 159.8(6) . .
O1 C8 C9 C14 164.5(6) . .
N1 C8 C9 C14 -18.1(8) . .
C14 C9 C10 C11 1.7(11) . .
C8 C9 C10 C11 -176.3(7) . .
C9 C10 C11 C12 -0.1(13) . .
C10 C11 C12 C13 -0.2(16) . .
C11 C12 C13 C14 -1.1(15) . .
C12 C13 C14 O2 -179.7(7) . .
C12 C13 C14 C9 2.6(11) . .
C10 C9 C14 O2 179.2(6) . .
C8 C9 C14 O2 -3.0(8) . .
C10 C9 C14 C13 -3.0(9) . .
C8 C9 C14 C13 174.8(6) . .
O2 C15 C16 O3 62.6(8) . .
O3 C17 C18 O4 72.5(7) . .
O4 C19 C20 C21 -176.9(7) . .
C24 C19 C20 C21 4.2(11) . .
C19 C20 C21 C22 -4.1(13) . .
C20 C21 C22 C23 1.1(15) . .
C21 C22 C23 C24 2.2(15) . .
O4 C19 C24 C23 180.0(6) . .
C20 C19 C24 C23 -1.1(10) . .
O4 C19 C24 C25 0.0(11) . .
C20 C19 C24 C25 178.9(7) . .
C22 C23 C24 C19 -2.1(12) . .
C22 C23 C24 C25 177.9(8) . .
C19 C24 C25 O5 177.2(7) . .
C23 C24 C25 O5 -2.8(11) . .
C19 C24 C25 N2 -2.5(12) . .
C23 C24 C25 N2 177.5(7) . .
N2 C26 C27 C28 -94.5(8) . .
C27' C26 C27 C28 3.9(2) . .
N2 C26 C27 C32 87.6(10) . .
C27' C26 C27 C32 -174.0(5) . .
C26 C27 C28 C29 -178.1(6) . .
C32 C27 C28 C29 0.0 . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C31 0.0 . .
C29 C30 C31 C32 0.0 . .
C30 C31 C32 C27 0.0 . .
C26 C27 C32 C31 177.8(7) . .
C28 C27 C32 C31 0.0 . .
C27 C26 C27' C28' -173.81(5) . .
N2 C26 C27' C28' -82.2(8) . .
C27 C26 C27' C32' 4.5(6) . .
N2 C26 C27' C32' 96.1(9) . .
C32' C27' C28' C29' 0.0 . .
C26 C27' C28' C29' 178.3(5) . .
C27' C28' C29' C30' 0.0 . .
C28' C29' C30' C31' 0.0 . .
C29' C30' C31' C32' 0.0 . .
C30' C31' C32' C27' 0.0 . .
C28' C27' C32' C31' 0.0 . .
C26 C27' C32' C31' -178.2(6) . .
C38 C33 C34 C35 -4.3(13) . .
C33 C34 C35 C36 1.1(15) . .
C34 C35 C36 C37 1.1(15) . .
C35 C36 C37 C38 -0.4(12) . .
C34 C33 C38 C37 4.7(10) . .
C34 C33 C38 C39 -173.3(7) . .
C36 C37 C38 C33 -2.5(9) . .
C36 C37 C38 C39 175.5(6) . .
C33 C38 C39 N3 85.0(7) . .
C37 C38 C39 N3 -92.8(8) . .
O6 C40 C41 C42 9.4(9) . .
N3 C40 C41 C42 -175.3(6) . .
O6 C40 C41 C46 -174.7(6) . .
N3 C40 C41 C46 0.6(9) . .
C46 C41 C42 C43 2.8(11) . .
C40 C41 C42 C43 179.0(6) . .
C41 C42 C43 C44 -1.7(11) . .
C42 C43 C44 C45 0.1(12) . .
C43 C44 C45 C46 0.2(12) . .
C44 C45 C46 O7 178.0(7) . .
C44 C45 C46 C41 0.8(10) . .
C42 C41 C46 O7 -179.6(6) . .
C40 C41 C46 O7 4.5(9) . .
C42 C41 C46 C45 -2.2(9) . .
C40 C41 C46 C45 -178.2(6) . .
O7 C47 C48 O8 -75.4(7) . .
O8 C49 C50 O9 -66.9(8) . .
O9 C51 C52 C53 -178.2(6) . .
C56 C51 C52 C53 -0.6(10) . .
C51 C52 C53 C54 0.2(11) . .
C52 C53 C54 C55 0.0(12) . .
C53 C54 C55 C56 0.3(12) . .
C54 C55 C56 C51 -0.7(11) . .
C54 C55 C56 C57 178.1(7) . .
O9 C51 C56 C55 178.6(6) . .
C52 C51 C56 C55 0.8(10) . .
O9 C51 C56 C57 -0.1(10) . .
C52 C51 C56 C57 -177.8(6) . .
C55 C56 C57 O10 9.0(10) . .
C51 C56 C57 O10 -172.4(6) . .
C55 C56 C57 N4 -171.2(7) . .
C51 C56 C57 N4 7.4(11) . .
N4 C58 C59 C64 -96.1(8) . .
N4 C58 C59 C60 86.7(8) . .
C64 C59 C60 C61 4.9(11) . .
C58 C59 C60 C61 -177.7(6) . .
C59 C60 C61 C62 -1.1(12) . .
C60 C61 C62 C63 -6.9(13) . .
C61 C62 C63 C64 10.6(14) . .
C60 C59 C64 C63 -0.9(11) . .
C58 C59 C64 C63 -178.2(7) . .
C62 C63 C64 C59 -6.8(13) . .
C70 C65 C66 C67 1.5(14) . .
C65 C66 C67 C68 -2.8(16) . .
C66 C67 C68 C69 0.6(19) . .
C67 C68 C69 C70 3.0(16) . .
C66 C65 C70 C69 2.4(15) . .
C66 C65 C70 C71 179.2(8) . .
C68 C69 C70 C65 -4.4(15) . .
C68 C69 C70 C71 178.7(8) . .
C65 C70 C71 N5 -121.4(9) . .
C69 C70 C71 N5 55.7(11) . .
O11 C72 C73 C74 12.4(9) . .
N5 C72 C73 C74 -169.3(6) . .
O11 C72 C73 C78 -167.4(6) . .
N5 C72 C73 C78 10.9(9) . .
C78 C73 C74 C75 0.4(9) . .
C72 C73 C74 C75 -179.4(5) . .
C73 C74 C75 C76 -0.8(10) . .
C74 C75 C76 C77 0.4(11) . .
C75 C76 C77 C78 0.4(11) . .
C76 C77 C78 O12 -179.4(7) . .
C76 C77 C78 C73 -0.7(10) . .
C74 C73 C78 O12 179.1(6) . .
C72 C73 C78 O12 -1.1(9) . .
C74 C73 C78 C77 0.3(9) . .
C72 C73 C78 C77 -179.9(6) . .
O12 C79 C80 O13 -66.9(7) . .
O13 C81 C82 O14 -66.2(8) . .
C88 C83 C84 C85 -0.8(13) . .
O14 C83 C84 C85 176.6(8) . .
C83 C84 C85 C86 0.6(15) . .
C84 C85 C86 C87 -1.2(16) . .
C85 C86 C87 C88 1.9(13) . .
C86 C87 C88 C83 -2.1(11) . .
C86 C87 C88 C89 176.5(7) . .
O14 C83 C88 C87 -176.0(6) . .
C84 C83 C88 C87 1.5(10) . .
O14 C83 C88 C89 5.6(10) . .
C84 C83 C88 C89 -176.9(7) . .
C87 C88 C89 O15 -8.7(10) . .
C83 C88 C89 O15 169.7(7) . .
C87 C88 C89 N6 178.0(7) . .
C83 C88 C89 N6 -3.6(11) . .
N6 C90 C91 C92 -58.7(8) . .
N6 C90 C91 C96 128.4(7) . .
C96 C91 C92 C93 0.0 . .
C90 C91 C92 C93 -173.3(6) . .
C91 C92 C93 C94 0.0 . .
C92 C93 C94 C95 0.0 . .
C93 C94 C95 C96 0.0 . .
C94 C95 C96 C91 0.0 . .
C92 C91 C96 C95 0.0 . .
C90 C91 C96 C95 172.5(6) . .
O1 C8 N1 C7 6.2(9) . .
C9 C8 N1 C7 -171.1(5) . .
C6 C7 N1 C8 99.5(7) . .
O5 C25 N2 C26 -5.9(12) . .
C24 C25 N2 C26 173.8(8) . .
C27 C26 N2 C25 159.7(9) . .
C27' C26 N2 C25 134.0(9) . .
O6 C40 N3 C39 -1.1(10) . .
C41 C40 N3 C39 -176.2(6) . .
C38 C39 N3 C40 107.0(7) . .
O10 C57 N4 C58 -3.0(11) . .
C56 C57 N4 C58 177.3(6) . .
C59 C58 N4 C57 -139.7(7) . .
O11 C72 N5 C71 2.4(12) . .
C73 C72 N5 C71 -175.8(7) . .
C70 C71 N5 C72 -126.0(8) . .
O15 C89 N6 C90 -6.1(13) . .
C88 C89 N6 C90 167.6(7) . .
C91 C90 N6 C89 111.1(10) . .
N1 C8 O1 La1 -63(21) . 2_657
C9 C8 O1 La1 114(20) . 2_657
C13 C14 O2 C15 -2.3(9) . .
C9 C14 O2 C15 175.4(6) . .
C16 C15 O2 C14 -176.5(6) . .
C15 C16 O3 C17 177.8(5) . .
C18 C17 O3 C16 -176.6(5) . .
C24 C19 O4 C18 -173.6(6) . .
C20 C19 O4 C18 7.5(10) . .
C17 C18 O4 C19 172.6(6) . .
N2 C25 O5 La1 96.3(19) . .
C24 C25 O5 La1 -83(2) . .
O6 La1 O5 C25 -179.3(18) . .
O1 La1 O5 C25 130(2) 2_647 .
O21 La1 O5 C25 -36.8(19) . .
O18 La1 O5 C25 57(2) . .
O19 La1 O5 C25 -35(2) . .
O24 La1 O5 C25 -104(2) . .
O22 La1 O5 C25 -149(2) . .
O16 La1 O5 C25 38.3(19) . .
N3 C40 O6 La1 127(2) . .
C41 C40 O6 La1 -58(3) . .
O5 La1 O6 C40 -37(3) . .
O1 La1 O6 C40 14(3) 2_647 .
O21 La1 O6 C40 -171(3) . .
O18 La1 O6 C40 95(3) . .
O19 La1 O6 C40 173(3) . .
O24 La1 O6 C40 -114(3) . .
O22 La1 O6 C40 -66(3) . .
O16 La1 O6 C40 97(3) . .
C45 C46 O7 C47 9.1(9) . .
C41 C46 O7 C47 -173.7(5) . .
C48 C47 O7 C46 173.9(6) . .
C50 C49 O8 C48 163.5(5) . .
C47 C48 O8 C49 150.4(6) . .
C52 C51 O9 C50 -26.3(9) . .
C56 C51 O9 C50 156.0(7) . .
C49 C50 O9 C51 -118.4(7) . .
N4 C57 O10 La2 54(3) . .
C56 C57 O10 La2 -126(3) . .
O15 La2 O10 C57 166(3) 2_756 .
O11 La2 O10 C57 -125(3) . .
O25 La2 O10 C57 -67(3) . .
O28 La2 O10 C57 -4(3) . .
O30 La2 O10 C57 7(3) . .
O31 La2 O10 C57 88(3) . .
O33 La2 O10 C57 81(3) . .
O27 La2 O10 C57 -116(3) . .
N5 C72 O11 La2 -84(3) . .
C73 C72 O11 La2 94(3) . .
O10 La2 O11 C72 143(3) . .
O15 La2 O11 C72 -149(3) 2_756 .
O25 La2 O11 C72 85(3) . .
O28 La2 O11 C72 14(3) . .
O30 La2 O11 C72 22(3) . .
O31 La2 O11 C72 -64(3) . .
O33 La2 O11 C72 -69(3) . .
O27 La2 O11 C72 134(3) . .
C77 C78 O12 C79 -3.5(9) . .
C73 C78 O12 C79 177.9(6) . .
C80 C79 O12 C78 -176.3(6) . .
C79 C80 O13 C81 176.0(6) . .
C82 C81 O13 C80 176.0(7) . .
C88 C83 O14 C82 -175.3(6) . .
C84 C83 O14 C82 7.2(10) . .
C81 C82 O14 C83 -176.6(6) . .
N6 C89 O15 La2 84(3) . 2_746
C88 C89 O15 La2 -89(3) . 2_746
O17 N7 O16 La1 -175.8(8) . .
O18 N7 O16 La1 4.2(8) . .
O5 La1 O16 N7 155.9(6) . .
O6 La1 O16 N7 -4.6(7) . .
O1 La1 O16 N7 74.4(6) 2_647 .
O21 La1 O16 N7 -124.6(6) . .
O18 La1 O16 N7 -2.5(5) . .
O19 La1 O16 N7 -76.9(6) . .
O24 La1 O16 N7 -132.4(6) . .
O22 La1 O16 N7 141.6(5) . .
O17 N7 O18 La1 175.8(7) . .
O16 N7 O18 La1 -4.2(9) . .
O5 La1 O18 N7 -21.6(5) . .
O6 La1 O18 N7 -179.3(5) . .
O1 La1 O18 N7 -96.1(5) 2_647 .
O21 La1 O18 N7 57.4(5) . .
O19 La1 O18 N7 99.6(5) . .
O24 La1 O18 N7 124.3(5) . .
O22 La1 O18 N7 -137.5(5) . .
O16 La1 O18 N7 2.4(5) . .
O20 N8 O19 La1 -168.1(7) . .
O21 N8 O19 La1 12.4(7) . .
O5 La1 O19 N8 -9.5(5) . .
O6 La1 O19 N8 155.1(5) . .
O1 La1 O19 N8 -158.8(4) 2_647 .
O21 La1 O19 N8 -7.3(4) . .
O18 La1 O19 N8 -125.6(5) . .
O24 La1 O19 N8 69.1(5) . .
O22 La1 O19 N8 81.4(5) . .
O16 La1 O19 N8 -77.0(5) . .
O20 N8 O21 La1 168.1(7) . .
O19 N8 O21 La1 -12.4(7) . .
O5 La1 O21 N8 -174.7(5) . .
O6 La1 O21 N8 -13.9(5) . .
O1 La1 O21 N8 155.4(4) 2_647 .
O18 La1 O21 N8 67.3(5) . .
O19 La1 O21 N8 7.2(4) . .
O24 La1 O21 N8 -77.6(5) . .
O22 La1 O21 N8 -105.3(5) . .
O16 La1 O21 N8 107.8(5) . .
O23 N9 O22 La1 -173.4(7) . .
O24 N9 O22 La1 4.1(6) . .
O5 La1 O22 N9 102.7(4) . .
O6 La1 O22 N9 -90.2(4) . .
O1 La1 O22 N9 -172.9(4) 2_647 .
O21 La1 O22 N9 33.4(5) . .
O18 La1 O22 N9 -131.2(4) . .
O19 La1 O22 N9 -18.3(5) . .
O24 La1 O22 N9 -2.4(4) . .
O16 La1 O22 N9 117.0(5) . .
O23 N9 O24 La1 173.4(7) . .
O22 N9 O24 La1 -4.2(7) . .
O5 La1 O24 N9 -66.7(4) . .
O6 La1 O24 N9 87.6(4) . .
O1 La1 O24 N9 13.9(5) 2_647 .
O21 La1 O24 N9 -140.5(5) . .
O18 La1 O24 N9 142.5(4) . .
O19 La1 O24 N9 167.7(5) . .
O22 La1 O24 N9 2.4(4) . .
O16 La1 O24 N9 -132.5(4) . .
O26 N10 O25 La2 176.4(9) . .
O27 N10 O25 La2 -4.3(12) . .
O10 La2 O25 N10 -74.4(6) . .
O15 La2 O25 N10 3.1(7) 2_756 .
O11 La2 O25 N10 84.2(6) . .
O28 La2 O25 N10 162.9(7) . .
O30 La2 O25 N10 -146.1(7) . .
O31 La2 O25 N10 139.2(6) . .
O33 La2 O25 N10 -134.1(6) . .
O27 La2 O25 N10 2.4(6) . .
O26 N10 O27 La2 -176.5(9) . .
O25 N10 O27 La2 4.2(11) . .
O10 La2 O27 N10 91.6(7) . .
O15 La2 O27 N10 178.3(7) 2_756 .
O11 La2 O27 N10 -92.2(7) . .
O25 La2 O27 N10 -2.3(6) . .
O28 La2 O27 N10 -22.6(8) . .
O30 La2 O27 N10 31.0(8) . .
O31 La2 O27 N10 -129.3(6) . .
O33 La2 O27 N10 126.1(6) . .
O29 N11 O28 La2 -172.0(7) . .
O30 N11 O28 La2 9.0(7) . .
O10 La2 O28 N11 8.4(5) . .
O15 La2 O28 N11 -146.9(5) 2_756 .
O11 La2 O28 N11 166.3(4) . .
O25 La2 O28 N11 79.3(4) . .
O30 La2 O28 N11 -5.5(4) . .
O31 La2 O28 N11 -115.2(4) . .
O33 La2 O28 N11 -68.8(4) . .
O27 La2 O28 N11 95.5(4) . .
O29 N11 O30 La2 172.0(7) . .
O28 N11 O30 La2 -9.0(7) . .
O10 La2 O30 N11 -161.6(5) . .
O15 La2 O30 N11 158.5(4) 2_756 .
O11 La2 O30 N11 -4.4(5) . .
O25 La2 O30 N11 -72.3(4) . .
O28 La2 O30 N11 5.4(4) . .
O31 La2 O30 N11 72.0(4) . .
O33 La2 O30 N11 115.2(4) . .
O27 La2 O30 N11 -98.0(5) . .
O32 N12 O31 La2 178.1(6) . .
O33 N12 O31 La2 2.2(6) . .
O10 La2 O31 N12 -10.7(5) . .
O15 La2 O31 N12 -88.2(4) 2_756 .
O11 La2 O31 N12 -176.6(5) . .
O25 La2 O31 N12 126.5(4) . .
O28 La2 O31 N12 103.7(5) . .
O30 La2 O31 N12 58.9(5) . .
O33 La2 O31 N12 -1.3(4) . .
O27 La2 O31 N12 -139.0(5) . .
O32 N12 O33 La2 -178.2(6) . .
O31 N12 O33 La2 -2.1(6) . .
O10 La2 O33 N12 173.5(4) . .
O15 La2 O33 N12 88.8(4) 2_756 .
O11 La2 O33 N12 6.8(5) . .
O25 La2 O33 N12 -125.1(4) . .
O28 La2 O33 N12 -68.6(4) . .
O30 La2 O33 N12 -113.1(4) . .
O31 La2 O33 N12 1.3(4) . .
O27 La2 O33 N12 139.4(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.015 0.123 0.422 208.4 49.3
2 -0.015 0.623 0.578 208.2 49.4
3 0.445 0.199 0.951 178.2 44.2
4 0.555 0.699 0.048 178.2 44.4
