#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:14:17 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/54/7225407.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_7225407
loop_
_publ_author_name
'Yang, Bo'
'Gao, Zhong-Zheng'
'Lu, Ji-Hong'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
'Prior, Timothy J.'
'Redshaw, Carl'
'Wei, Gang'
'Xiao, Xin'
_publ_section_title
;
 Interaction of a symmetrical
 α,α′,δ,δ′-tetramethyl-cucurbit[6]uril with Ln3+:
 potential applications for isolation of lanthanides
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5028
_journal_paper_doi               10.1039/C6CE00134C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
;
C120 H126 La2 N72 O44, 4(N O3), 38(O)
;
_chemical_formula_sum            'C120 H126 La2 N76 O94'
_chemical_formula_weight         4414.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-31 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.279(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.400(2)
_cell_length_b                   17.150(3)
_cell_length_c                   35.343(6)
_cell_measurement_reflns_used    5974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.30
_cell_measurement_theta_min      2.24
_cell_volume                     9319(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            63492
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.272
_diffrn_reflns_theta_min         1.154
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.9
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.884
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         17309
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1693P)²+34.1375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.2966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10333
_reflns_number_total             17309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00134c2.cif
_cod_data_source_block           1p
_cod_depositor_comments
'Adding full bibliography for 7225407--7225427.cif.'
_cod_database_code               7225407
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.929
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O5W O 0.7771(8) 0.6666(8) 1.0330(4) 0.128(4) Uiso 1 1 d . .
O21 O 0.6750(7) 0.7040(6) 1.1601(3) 0.092(3) Uiso 1 1 d . .
O20 O 0.5994(10) 0.7635(9) 1.2026(4) 0.140(5) Uiso 1 1 d . .
O22 O 0.6837(9) 0.6655(8) 1.2184(4) 0.138(5) Uiso 1 1 d . .
N40 N 0.6520(10) 0.7122(9) 1.1897(5) 0.111(4) Uiso 1 1 d . .
O23 O 0.9833(10) 0.8652(9) 1.0316(4) 0.150(5) Uiso 1 1 d . .
N41 N 1.0295(11) 0.8113(9) 1.0165(5) 0.117(5) Uiso 1 1 d . .
O24 O 1.0392(10) 0.7996(9) 0.9814(4) 0.146(5) Uiso 1 1 d . .
O6W O 0.2954(7) 0.9197(6) 0.6511(3) 0.097(3) Uiso 1 1 d . .
O25 O 1.0863(9) 0.7878(8) 1.0434(4) 0.133(4) Uiso 1 1 d . .
O7W O 0.7543(7) 0.9938(7) 0.7503(3) 0.101(3) Uiso 1 1 d . .
O10W O 1.0171(8) 0.5381(7) 0.7050(4) 0.124(4) Uiso 1 1 d . .
O9W O 0.1268(8) 0.6521(8) 0.7736(4) 0.127(4) Uiso 1 1 d . .
O8W O 0.9848(10) 0.7967(9) 1.1045(4) 0.155(5) Uiso 1 1 d . .
O11W O 1.1141(9) 0.3320(9) 0.9028(4) 0.143(5) Uiso 1 1 d . .
O14W O 0.3892(10) 0.5622(9) 0.6314(4) 0.154(5) Uiso 1 1 d . .
O13W O 0.1673(11) 0.4907(10) 0.7775(5) 0.173(6) Uiso 1 1 d . .
O12W O 0.3618(11) 0.7585(10) 0.9724(4) 0.163(5) Uiso 1 1 d . .
O15W O 0.8134(9) 0.3103(9) 1.0158(4) 0.145(5) Uiso 1 1 d . .
O16W O 0.8730(11) 1.1845(10) 1.0860(5) 0.169(6) Uiso 1 1 d . .
O17W O 0.6973(11) 0.5412(10) 0.8252(5) 0.180(6) Uiso 1 1 d . .
O18W O 1.2679(13) 0.5498(12) 0.8887(5) 0.202(7) Uiso 1 1 d . .
O19W O 0.2258(13) 0.7113(11) 0.8791(6) 0.206(8) Uiso 1 1 d . .
O21W O 0.6800(12) 1.0706(11) 1.2053(5) 0.189(7) Uiso 1 1 d . .
O20W O 0.5443(15) 0.6096(14) 1.0134(7) 0.243(9) Uiso 1 1 d . .
O22W O 0.9391(19) 1.0911(17) 1.1457(8) 0.304(13) Uiso 1 1 d . .
O23W O 0.8325(18) 1.1854(16) 1.1962(8) 0.284(12) Uiso 1 1 d . .
C1 C 0.4405(5) 0.7520(5) 0.7812(2) 0.0323(19) Uani 1 1 d . .
C2 C 0.5383(6) 0.8422(5) 0.7506(2) 0.034(2) Uani 1 1 d . .
H2A H 0.5299 0.8691 0.7265 0.041 Uiso 1 1 calc R U
H2B H 0.5206 0.8773 0.7702 0.041 Uiso 1 1 calc R U
C3 C 0.6731(5) 0.8263(5) 0.7918(2) 0.0277(18) Uani 1 1 d . .
C4 C 0.8254(6) 0.8384(5) 0.8166(2) 0.036(2) Uani 1 1 d . .
H4A H 0.8638 0.8756 0.8054 0.043 Uiso 1 1 calc R U
H4B H 0.7974 0.8646 0.8370 0.043 Uiso 1 1 calc R U
C5 C 0.8782(6) 0.7566(5) 0.8696(2) 0.0323(19) Uani 1 1 d . .
C6 C 0.9718(6) 0.6779(5) 0.9150(2) 0.037(2) Uani 1 1 d . .
H6A H 1.0348 0.6779 0.9179 0.045 Uiso 1 1 calc R U
H6B H 0.9506 0.7149 0.9330 0.045 Uiso 1 1 calc R U
C7 C 0.8742(6) 0.5941(5) 0.9469(2) 0.033(2) Uani 1 1 d . .
C8 C 0.7860(6) 0.4897(5) 0.9712(2) 0.037(2) Uani 1 1 d . .
H8A H 0.7679 0.5293 0.9888 0.044 Uiso 1 1 calc R U
H8B H 0.8007 0.4433 0.9859 0.044 Uiso 1 1 calc R U
C9 C 0.6457(6) 0.5216(5) 0.9373(2) 0.034(2) Uani 1 1 d . .
C10 C 0.4955(6) 0.5167(5) 0.9101(2) 0.034(2) Uani 1 1 d . .
H10A H 0.4551 0.4816 0.9215 0.041 Uiso 1 1 calc R U
H10B H 0.4936 0.5662 0.9233 0.041 Uiso 1 1 calc R U
C11 C 0.4399(5) 0.5988(4) 0.8569(2) 0.0285(18) Uani 1 1 d . .
C12 C 0.3475(5) 0.6519(5) 0.8037(2) 0.035(2) Uani 1 1 d . .
H12A H 0.2936 0.6302 0.7928 0.041 Uiso 1 1 calc R U
H12B H 0.3326 0.6911 0.8221 0.041 Uiso 1 1 calc R U
C13 C 0.4601(6) 0.7235(5) 0.7174(2) 0.036(2) Uani 1 1 d . .
C14 C 0.4152(7) 0.7715(6) 0.6862(3) 0.047(2) Uani 1 1 d . .
H14A H 0.4542 0.8109 0.6781 0.071 Uiso 1 1 calc R U
H14B H 0.3645 0.7958 0.6955 0.071 Uiso 1 1 calc R U
H14C H 0.3982 0.7382 0.6652 0.071 Uiso 1 1 calc R U
C15 C 0.6857(5) 0.8098(5) 0.7274(2) 0.0304(19) Uani 1 1 d . .
H15 H 0.6806 0.8498 0.7076 0.036 Uiso 1 1 calc R U
C16 C 0.7786(5) 0.8080(5) 0.7477(2) 0.0279(18) Uani 1 1 d . .
H16 H 0.8150 0.8513 0.7398 0.033 Uiso 1 1 calc R U
C17 C 0.9494(6) 0.7399(5) 0.8127(2) 0.0334(19) Uani 1 1 d . .
H17 H 0.9901 0.7795 0.8044 0.040 Uiso 1 1 calc R U
C18 C 0.9906(6) 0.6865(5) 0.8441(2) 0.0311(19) Uani 1 1 d . .
H18 H 1.0532 0.6960 0.8480 0.037 Uiso 1 1 calc R U
C19 C 0.9825(6) 0.5294(5) 0.9158(2) 0.0323(19) Uani 1 1 d . .
C20 C 1.0785(6) 0.5304(7) 0.9300(3) 0.049(3) Uani 1 1 d . .
H20A H 1.1105 0.5641 0.9142 0.074 Uiso 1 1 calc R U
H20B H 1.1017 0.4785 0.9291 0.074 Uiso 1 1 calc R U
H20C H 1.0832 0.5492 0.9557 0.074 Uiso 1 1 calc R U
C21 C 0.9244(6) 0.4674(5) 0.9360(2) 0.034(2) Uani 1 1 d . .
C22 C 0.9706(7) 0.4123(6) 0.9647(3) 0.048(2) Uani 1 1 d . .
H22A H 1.0031 0.4422 0.9835 0.071 Uiso 1 1 calc R U
H22B H 1.0094 0.3789 0.9518 0.071 Uiso 1 1 calc R U
H22C H 0.9282 0.3811 0.9766 0.071 Uiso 1 1 calc R U
C23 C 0.6918(5) 0.3928(5) 0.9330(2) 0.0300(18) Uani 1 1 d . .
H23 H 0.6931 0.3568 0.9546 0.036 Uiso 1 1 calc R U
C24 C 0.5978(6) 0.4010(5) 0.9140(2) 0.0298(18) Uani 1 1 d . .
H24 H 0.5550 0.3720 0.9279 0.036 Uiso 1 1 calc R U
C25 C 0.4324(5) 0.4649(5) 0.8466(2) 0.0286(18) Uani 1 1 d . .
H25 H 0.3888 0.4343 0.8593 0.034 Uiso 1 1 calc R U
C26 C 0.3916(6) 0.5088(5) 0.8118(2) 0.0318(19) Uani 1 1 d . .
H26 H 0.3314 0.4924 0.8058 0.038 Uiso 1 1 calc R U
C27 C 0.4009(6) 0.6593(5) 0.7357(2) 0.034(2) Uani 1 1 d . .
C28 C 0.3129(6) 0.6457(6) 0.7158(3) 0.049(2) Uani 1 1 d . .
H28A H 0.2805 0.6093 0.7301 0.073 Uiso 1 1 calc R U
H28B H 0.3204 0.6249 0.6910 0.073 Uiso 1 1 calc R U
H28C H 0.2818 0.6942 0.7136 0.073 Uiso 1 1 calc R U
C29 C 0.5297(6) 0.6021(5) 0.7158(2) 0.034(2) Uani 1 1 d . .
C30 C 0.6062(6) 0.7102(5) 0.6861(2) 0.036(2) Uani 1 1 d . .
H30A H 0.6262 0.6717 0.6684 0.044 Uiso 1 1 calc R U
H30B H 0.5871 0.7557 0.6716 0.044 Uiso 1 1 calc R U
C31 C 0.7555(6) 0.6932(5) 0.7140(2) 0.032(2) Uani 1 1 d . .
C32 C 0.9029(6) 0.7116(5) 0.7444(2) 0.0333(19) Uani 1 1 d . .
H32A H 0.9164 0.6700 0.7271 0.040 Uiso 1 1 calc R U
H32B H 0.9396 0.7558 0.7391 0.040 Uiso 1 1 calc R U
C33 C 0.9392(5) 0.6105(5) 0.7924(2) 0.0307(19) Uani 1 1 d . .
C34 C 1.0162(6) 0.5397(5) 0.8454(2) 0.036(2) Uani 1 1 d . .
H34A H 1.0203 0.5011 0.8255 0.043 Uiso 1 1 calc R U
H34B H 1.0749 0.5538 0.8541 0.043 Uiso 1 1 calc R U
C35 C 0.9195(6) 0.4419(5) 0.8701(2) 0.034(2) Uani 1 1 d . .
C36 C 0.8343(6) 0.3519(5) 0.9063(2) 0.037(2) Uani 1 1 d . .
H36A H 0.8502 0.3159 0.8866 0.044 Uiso 1 1 calc R U
H36B H 0.8491 0.3275 0.9305 0.044 Uiso 1 1 calc R U
C37 C 0.6909(6) 0.3465(5) 0.8704(2) 0.0308(19) Uani 1 1 d . .
C38 C 0.5354(6) 0.3497(5) 0.8506(2) 0.034(2) Uani 1 1 d . .
H38A H 0.4912 0.3239 0.8645 0.041 Uiso 1 1 calc R U
H38B H 0.5553 0.3129 0.8321 0.041 Uiso 1 1 calc R U
C39 C 0.5035(6) 0.4278(5) 0.7930(2) 0.0326(19) Uani 1 1 d . .
C40 C 0.4291(6) 0.5100(5) 0.7434(2) 0.038(2) Uani 1 1 d . .
H40A H 0.3670 0.5059 0.7373 0.045 Uiso 1 1 calc R U
H40B H 0.4580 0.4737 0.7272 0.045 Uiso 1 1 calc R U
C41 C 0.7058(5) 0.9124(5) 0.9182(2) 0.0263(17) Uani 1 1 d . .
C42 C 0.7688(6) 0.8448(5) 0.9738(2) 0.035(2) Uani 1 1 d . .
H42A H 0.7407 0.8007 0.9610 0.043 Uiso 1 1 calc R U
H42B H 0.8300 0.8324 0.9779 0.043 Uiso 1 1 calc R U
C43 C 0.6643(6) 0.8109(5) 1.0206(2) 0.039(2) Uani 1 1 d . .
C44 C 0.5966(6) 0.7759(5) 1.0798(3) 0.041(2) Uani 1 1 d . .
H44A H 0.6289 0.7563 1.1022 0.049 Uiso 1 1 calc R U
H44B H 0.5778 0.7313 1.0646 0.049 Uiso 1 1 calc R U
C45 C 0.4392(7) 0.8022(5) 1.0760(3) 0.042(2) Uani 1 1 d . .
C46 C 0.2887(7) 0.8375(5) 1.0896(3) 0.058(3) Uani 1 1 d . .
H46A H 0.2615 0.8332 1.1136 0.069 Uiso 1 1 calc R U
H46B H 0.2738 0.7910 1.0750 0.069 Uiso 1 1 calc R U
C47 C 0.9141(6) 0.9491(7) 0.9475(3) 0.049(3) Uani 1 1 d . .
H47A H 0.9295 0.9186 0.9696 0.074 Uiso 1 1 calc R U
H47B H 0.9529 0.9928 0.9464 0.074 Uiso 1 1 calc R U
H47C H 0.9187 0.9175 0.9253 0.074 Uiso 1 1 calc R U
C48 C 0.8218(6) 0.9781(5) 0.9493(2) 0.035(2) Uani 1 1 d . .
C49 C 0.7770(6) 0.8935(5) 1.0425(2) 0.038(2) Uani 1 1 d . .
H49 H 0.8363 0.8734 1.0468 0.046 Uiso 1 1 calc R U
C50 C 0.7197(6) 0.8721(5) 1.0757(2) 0.038(2) Uani 1 1 d . .
H50 H 0.7533 0.8453 1.0962 0.045 Uiso 1 1 calc R U
C51 C 0.5196(6) 0.8661(5) 1.1249(2) 0.035(2) Uani 1 1 d . .
H51 H 0.5459 0.8398 1.1473 0.042 Uiso 1 1 calc R U
C52 C 0.4218(6) 0.8806(5) 1.1286(3) 0.040(2) Uani 1 1 d . .
H52 H 0.4025 0.8607 1.1527 0.048 Uiso 1 1 calc R U
C53 C 0.2140(6) 0.9730(5) 1.0860(2) 0.038(2) Uani 1 1 d D .
C54 C 0.1458(6) 0.9519(7) 1.1160(3) 0.059(3) Uani 1 1 d D .
C55 C 0.7654(6) 1.0974(6) 0.9693(3) 0.047(2) Uani 1 1 d . .
C56 C 0.8362(6) 1.0211(6) 1.0201(3) 0.044(2) Uani 1 1 d . .
H56A H 0.8919 0.9946 1.0218 0.053 Uiso 1 1 calc R U
H56B H 0.8443 1.0718 1.0320 0.053 Uiso 1 1 calc R U
C57 C 0.7269(6) 1.0068(6) 1.0682(3) 0.042(2) Uani 1 1 d . .
C58 C 0.6467(6) 0.9607(6) 1.1228(2) 0.042(2) Uani 1 1 d . .
H58A H 0.6747 0.9282 1.1423 0.051 Uiso 1 1 calc R U
H58B H 0.6548 1.0146 1.1304 0.051 Uiso 1 1 calc R U
C59 C 0.4935(6) 1.0005(5) 1.1245(2) 0.0321(19) Uani 1 1 d . .
C60 C 0.3365(6) 1.0051(5) 1.1366(2) 0.034(2) Uani 1 1 d . .
H60A H 0.3048 0.9724 1.1535 0.041 Uiso 1 1 calc R U
H60B H 0.3531 1.0523 1.1503 0.041 Uiso 1 1 calc R U
N1 N 0.4826(5) 0.7738(4) 0.74998(18) 0.0329(16) Uani 1 1 d . .
N2 N 0.6300(4) 0.8247(4) 0.75728(18) 0.0302(15) Uani 1 1 d . .
N3 N 0.7590(5) 0.8138(4) 0.78796(18) 0.0302(16) Uani 1 1 d . .
N4 N 0.8763(5) 0.7742(4) 0.83214(19) 0.0340(16) Uani 1 1 d . .
N5 N 0.9463(5) 0.7047(4) 0.87714(19) 0.0355(17) Uani 1 1 d . .
N6 N 0.9410(5) 0.6017(4) 0.92421(19) 0.0348(17) Uani 1 1 d . .
N7 N 0.8623(5) 0.5165(4) 0.95441(18) 0.0331(16) Uani 1 1 d . .
N8 N 0.7127(5) 0.4716(4) 0.94497(18) 0.0334(17) Uani 1 1 d . .
N9 N 0.5827(5) 0.4847(4) 0.91530(18) 0.0309(16) Uani 1 1 d . .
N10 N 0.4678(5) 0.5284(4) 0.87088(19) 0.0320(16) Uani 1 1 d . .
N11 N 0.3966(5) 0.5902(4) 0.8234(2) 0.0344(17) Uani 1 1 d . .
N12 N 0.3920(5) 0.6892(4) 0.77429(19) 0.0335(16) Uani 1 1 d . .
N13 N 0.5327(5) 0.6783(4) 0.70520(19) 0.0380(18) Uani 1 1 d . .
N14 N 0.6770(5) 0.7317(4) 0.71186(18) 0.0320(16) Uani 1 1 d . .
N15 N 0.8123(5) 0.7340(4) 0.73731(18) 0.0309(16) Uani 1 1 d . .
N16 N 0.9229(4) 0.6859(4) 0.78276(17) 0.0295(15) Uani 1 1 d . .
N17 N 0.9731(5) 0.6084(4) 0.82936(19) 0.0355(17) Uani 1 1 d . .
N18 N 0.9737(5) 0.5055(4) 0.87597(17) 0.0312(16) Uani 1 1 d . .
N19 N 0.8854(5) 0.4223(4) 0.90340(18) 0.0322(16) Uani 1 1 d . .
N20 N 0.7426(5) 0.3637(4) 0.90283(18) 0.0325(16) Uani 1 1 d . .
N21 N 0.6075(5) 0.3689(4) 0.87669(19) 0.0332(16) Uani 1 1 d . .
N22 N 0.4961(5) 0.4157(4) 0.83063(18) 0.0315(16) Uani 1 1 d . .
N23 N 0.4469(5) 0.4879(4) 0.78236(19) 0.0352(17) Uani 1 1 d . .
N24 N 0.4578(5) 0.5900(4) 0.73502(18) 0.0329(16) Uani 1 1 d . .
N25 N 0.7598(4) 0.9128(4) 0.94928(18) 0.0291(15) Uani 1 1 d . .
N26 N 0.7315(5) 0.8557(4) 1.0101(2) 0.0382(18) Uani 1 1 d . .
N27 N 0.6539(5) 0.8227(4) 1.0584(2) 0.0415(18) Uani 1 1 d . .
N28 N 0.5204(5) 0.8168(4) 1.0915(2) 0.0388(18) Uani 1 1 d . .
N29 N 0.3806(5) 0.8396(4) 1.0968(2) 0.0419(19) Uani 1 1 d . .
N30 N 0.2524(6) 0.9049(4) 1.0693(2) 0.048(2) Uani 1 1 d . .
N31 N 0.8097(5) 1.0324(4) 0.9804(2) 0.0426(19) Uani 1 1 d . .
N32 N 0.7759(5) 0.9771(5) 1.0411(2) 0.0418(19) Uani 1 1 d . .
N33 N 0.6900(5) 0.9483(4) 1.08754(19) 0.0392(18) Uani 1 1 d . .
N34 N 0.5552(5) 0.9437(4) 1.12048(19) 0.0348(17) Uani 1 1 d . .
N35 N 0.4154(5) 0.9640(4) 1.1267(2) 0.0374(18) Uani 1 1 d . .
N36 N 0.2794(5) 1.0258(4) 1.10445(19) 0.0316(16) Uani 1 1 d . .
O1 O 0.4455(4) 0.7900(3) 0.81162(16) 0.0362(14) Uani 1 1 d . .
O2 O 0.6390(4) 0.8376(3) 0.82255(15) 0.0350(14) Uani 1 1 d . .
O1W O 0.5905(5) 0.6739(4) 0.8204(2) 0.0546(18) Uani 1 1 d . .
O3 O 0.8291(4) 0.7824(4) 0.89264(17) 0.0420(15) Uani 1 1 d . .
O2W O 0.6661(4) 0.7031(3) 0.89525(19) 0.0464(16) Uani 1 1 d . .
O4 O 0.8315(4) 0.6477(4) 0.95912(17) 0.0428(15) Uani 1 1 d . .
O3W O 0.5135(5) 0.7668(5) 0.93899(18) 0.063(2) Uani 1 1 d . .
O5 O 0.6423(4) 0.5906(3) 0.94760(17) 0.0434(16) Uani 1 1 d . .
O4W O 0.3739(4) 0.8097(4) 0.88514(18) 0.0456(16) Uani 1 1 d . .
O6 O 0.4532(4) 0.6603(3) 0.87423(16) 0.0361(14) Uani 1 1 d . .
O7 O 0.5839(4) 0.5533(4) 0.70883(17) 0.0443(16) Uani 1 1 d . .
O8 O 0.7717(4) 0.6317(4) 0.69731(17) 0.0408(15) Uani 1 1 d . .
O9 O 0.9262(4) 0.5535(3) 0.77186(16) 0.0399(15) Uani 1 1 d . .
O10 O 0.9072(4) 0.4080(4) 0.84006(15) 0.0424(16) Uani 1 1 d . .
O11 O 0.7151(4) 0.3136(4) 0.84265(16) 0.0422(15) Uani 1 1 d . .
O12 O 0.5498(4) 0.3926(3) 0.77188(16) 0.0402(15) Uani 1 1 d . .
O13 O 0.4926(4) 0.9299(3) 0.87296(16) 0.0362(14) Uani 1 1 d . .
O14 O 0.6488(4) 0.8620(3) 0.91061(15) 0.0355(14) Uani 1 1 d . .
O15 O 0.6192(5) 0.7672(4) 1.00022(18) 0.0495(17) Uani 1 1 d . .
O16 O 0.4215(5) 0.7599(4) 1.04822(19) 0.0521(18) Uani 1 1 d . .
O17 O 0.7458(5) 1.1517(4) 0.9898(2) 0.071(2) Uani 1 1 d . .
O18 O 0.7190(5) 1.0772(4) 1.0753(2) 0.062(2) Uani 1 1 d . .
La1 La 0.53685(3) 0.78651(3) 0.87140(2) 0.03026(18) 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
O21 N40 O20 130.0(17) . .
O21 N40 O22 119.9(16) . .
O20 N40 O22 110.1(15) . .
O24 N41 O23 127.5(17) . .
O24 N41 O25 123.0(17) . .
O23 N41 O25 106.1(16) . .
O1 C1 N12 125.8(8) . .
O1 C1 N1 122.8(8) . .
N12 C1 N1 111.4(7) . .
N2 C2 N1 113.8(7) . .
N2 C2 H2A 108.8 . .
N1 C2 H2A 108.8 . .
N2 C2 H2B 108.8 . .
N1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
O2 C3 N3 124.9(7) . .
O2 C3 N2 125.4(8) . .
N3 C3 N2 109.7(7) . .
N4 C4 N3 112.8(7) . .
N4 C4 H4A 109.0 . .
N3 C4 H4A 109.0 . .
N4 C4 H4B 109.0 . .
N3 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
O3 C5 N4 126.1(8) . .
O3 C5 N5 126.3(8) . .
N4 C5 N5 107.6(7) . .
N6 C6 N5 115.1(7) . .
N6 C6 H6A 108.5 . .
N5 C6 H6A 108.5 . .
N6 C6 H6B 108.5 . .
N5 C6 H6B 108.5 . .
H6A C6 H6B 107.5 . .
O4 C7 N6 125.6(8) . .
O4 C7 N7 125.5(8) . .
N6 C7 N7 108.9(7) . .
N7 C8 N8 115.6(7) . .
N7 C8 H8A 108.4 . .
N8 C8 H8A 108.4 . .
N7 C8 H8B 108.4 . .
N8 C8 H8B 108.4 . .
H8A C8 H8B 107.4 . .
O5 C9 N8 126.1(8) . .
O5 C9 N9 124.7(8) . .
N8 C9 N9 109.2(7) . .
N10 C10 N9 113.3(7) . .
N10 C10 H10A 108.9 . .
N9 C10 H10A 108.9 . .
N10 C10 H10B 108.9 . .
N9 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
O6 C11 N11 126.7(8) . .
O6 C11 N10 122.5(7) . .
N11 C11 N10 110.7(7) . .
N12 C12 N11 114.6(7) . .
N12 C12 H12A 108.6 . .
N11 C12 H12A 108.6 . .
N12 C12 H12B 108.6 . .
N11 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
N13 C13 N1 113.4(7) . .
N13 C13 C14 113.8(7) . .
N1 C13 C14 109.3(7) . .
N13 C13 C27 102.8(7) . .
N1 C13 C27 101.7(6) . .
C14 C13 C27 115.1(7) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 N14 113.6(7) . .
N2 C15 C16 103.6(6) . .
N14 C15 C16 102.6(7) . .
N2 C15 H15 112.1 . .
N14 C15 H15 112.1 . .
C16 C15 H15 112.1 . .
N15 C16 N3 114.0(6) . .
N15 C16 C15 103.5(6) . .
N3 C16 C15 102.2(6) . .
N15 C16 H16 112.1 . .
N3 C16 H16 112.1 . .
C15 C16 H16 112.1 . .
N16 C17 N4 113.8(7) . .
N16 C17 C18 103.5(6) . .
N4 C17 C18 101.2(6) . .
N16 C17 H17 112.5 . .
N4 C17 H17 112.5 . .
C18 C17 H17 112.5 . .
N5 C18 N17 114.2(7) . .
N5 C18 C17 105.3(7) . .
N17 C18 C17 103.2(6) . .
N5 C18 H18 111.3 . .
N17 C18 H18 111.3 . .
C17 C18 H18 111.3 . .
N6 C19 N18 115.1(7) . .
N6 C19 C20 110.8(7) . .
N18 C19 C20 110.7(7) . .
N6 C19 C21 102.5(7) . .
N18 C19 C21 102.8(6) . .
C20 C19 C21 114.7(7) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N7 C21 N19 113.7(7) . .
N7 C21 C22 110.7(7) . .
N19 C21 C22 110.1(7) . .
N7 C21 C19 102.4(7) . .
N19 C21 C19 102.4(6) . .
C22 C21 C19 117.3(7) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N8 C23 N20 114.7(7) . .
N8 C23 C24 103.1(6) . .
N20 C23 C24 103.9(6) . .
N8 C23 H23 111.5 . .
N20 C23 H23 111.5 . .
C24 C23 H23 111.5 . .
N21 C24 N9 115.4(7) . .
N21 C24 C23 102.5(6) . .
N9 C24 C23 102.8(6) . .
N21 C24 H24 111.8 . .
N9 C24 H24 111.8 . .
C23 C24 H24 111.8 . .
N22 C25 N10 115.2(7) . .
N22 C25 C26 103.3(6) . .
N10 C25 C26 102.9(6) . .
N22 C25 H25 111.6 . .
N10 C25 H25 111.6 . .
C26 C25 H25 111.6 . .
N23 C26 N11 115.1(7) . .
N23 C26 C25 103.0(7) . .
N11 C26 C25 103.3(6) . .
N23 C26 H26 111.6 . .
N11 C26 H26 111.6 . .
C25 C26 H26 111.6 . .
N12 C27 N24 112.6(6) . .
N12 C27 C28 111.0(7) . .
N24 C27 C28 112.6(8) . .
N12 C27 C13 102.8(7) . .
N24 C27 C13 101.3(7) . .
C28 C27 C13 115.9(7) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O7 C29 N24 126.1(8) . .
O7 C29 N13 124.7(8) . .
N24 C29 N13 109.2(8) . .
N14 C30 N13 112.7(7) . .
N14 C30 H30A 109.1 . .
N13 C30 H30A 109.1 . .
N14 C30 H30B 109.1 . .
N13 C30 H30B 109.1 . .
H30A C30 H30B 107.8 . .
O8 C31 N15 125.9(8) . .
O8 C31 N14 125.5(8) . .
N15 C31 N14 108.7(7) . .
N16 C32 N15 113.1(7) . .
N16 C32 H32A 109.0 . .
N15 C32 H32A 109.0 . .
N16 C32 H32B 109.0 . .
N15 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
O9 C33 N16 126.0(7) . .
O9 C33 N17 125.4(8) . .
N16 C33 N17 108.5(7) . .
N18 C34 N17 114.3(7) . .
N18 C34 H34A 108.7 . .
N17 C34 H34A 108.7 . .
N18 C34 H34B 108.7 . .
N17 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
O10 C35 N19 126.0(8) . .
O10 C35 N18 124.9(8) . .
N19 C35 N18 109.1(7) . .
N20 C36 N19 114.6(7) . .
N20 C36 H36A 108.6 . .
N19 C36 H36A 108.6 . .
N20 C36 H36B 108.6 . .
N19 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
O11 C37 N21 126.7(8) . .
O11 C37 N20 125.5(8) . .
N21 C37 N20 107.7(7) . .
N21 C38 N22 114.8(7) . .
N21 C38 H38A 108.6 . .
N22 C38 H38A 108.6 . .
N21 C38 H38B 108.6 . .
N22 C38 H38B 108.6 . .
H38A C38 H38B 107.5 . .
O12 C39 N22 127.4(8) . .
O12 C39 N23 125.7(8) . .
N22 C39 N23 107.0(7) . .
N23 C40 N24 113.2(7) . .
N23 C40 H40A 108.9 . .
N24 C40 H40A 108.9 . .
N23 C40 H40B 108.9 . .
N24 C40 H40B 108.9 . .
H40A C40 H40B 107.8 . .
O14 C41 N25 125.0(7) . .
O14 C41 N36 123.7(7) . 3_677
N25 C41 N36 111.3(7) . 3_677
N26 C42 N25 113.3(7) . .
N26 C42 H42A 108.9 . .
N25 C42 H42A 108.9 . .
N26 C42 H42B 108.9 . .
N25 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
O15 C43 N26 126.8(8) . .
O15 C43 N27 124.7(9) . .
N26 C43 N27 108.5(8) . .
N27 C44 N28 114.4(7) . .
N27 C44 H44A 108.7 . .
N28 C44 H44A 108.7 . .
N27 C44 H44B 108.7 . .
N28 C44 H44B 108.7 . .
H44A C44 H44B 107.6 . .
O16 C45 N29 125.7(10) . .
O16 C45 N28 125.7(9) . .
N29 C45 N28 108.6(8) . .
N29 C46 N30 114.7(8) . .
N29 C46 H46A 108.6 . .
N30 C46 H46A 108.6 . .
N29 C46 H46B 108.6 . .
N30 C46 H46B 108.6 . .
H46A C46 H46B 107.6 . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N31 C48 N25 112.0(7) . .
N31 C48 C47 113.7(8) . .
N25 C48 C47 111.2(7) . .
N31 C48 C53 101.7(7) . 3_677
N25 C48 C53 102.0(6) . 3_677
C47 C48 C53 115.5(7) . 3_677
N32 C49 N26 114.3(7) . .
N32 C49 C50 104.9(7) . .
N26 C49 C50 102.7(7) . .
N32 C49 H49 111.5 . .
N26 C49 H49 111.5 . .
C50 C49 H49 111.5 . .
N27 C50 N33 115.3(7) . .
N27 C50 C49 103.6(7) . .
N33 C50 C49 101.9(7) . .
N27 C50 H50 111.7 . .
N33 C50 H50 111.7 . .
C49 C50 H50 111.7 . .
N28 C51 N34 115.2(7) . .
N28 C51 C52 102.6(7) . .
N34 C51 C52 103.8(7) . .
N28 C51 H51 111.5 . .
N34 C51 H51 111.5 . .
C52 C51 H51 111.5 . .
N35 C52 N29 115.0(7) . .
N35 C52 C51 102.9(7) . .
N29 C52 C51 104.0(7) . .
N35 C52 H52 111.4 . .
N29 C52 H52 111.4 . .
C51 C52 H52 111.4 . .
N30 C53 N36 112.9(7) . .
N30 C53 C48 103.8(7) . 3_677
N36 C53 C48 102.8(6) . 3_677
N30 C53 C54 113.2(8) . .
N36 C53 C54 107.8(7) . .
C48 C53 C54 116.0(7) 3_677 .
O17 C55 N31 126.2(10) . .
O17 C55 N30 124.4(10) . 3_677
N31 C55 N30 109.4(8) . 3_677
N32 C56 N31 114.5(7) . .
N32 C56 H56A 108.6 . .
N31 C56 H56A 108.6 . .
N32 C56 H56B 108.6 . .
N31 C56 H56B 108.6 . .
H56A C56 H56B 107.6 . .
O18 C57 N32 125.1(9) . .
O18 C57 N33 124.7(9) . .
N32 C57 N33 110.2(8) . .
N34 C58 N33 114.7(7) . .
N34 C58 H58A 108.6 . .
N33 C58 H58A 108.6 . .
N34 C58 H58B 108.6 . .
N33 C58 H58B 108.6 . .
H58A C58 H58B 107.6 . .
O13 C59 N35 126.9(8) 3_677 .
O13 C59 N34 125.6(8) 3_677 .
N35 C59 N34 107.4(8) . .
N36 C60 N35 114.0(7) . .
N36 C60 H60A 108.7 . .
N35 C60 H60A 108.7 . .
N36 C60 H60B 108.7 . .
N35 C60 H60B 108.7 . .
H60A C60 H60B 107.6 . .
C1 N1 C2 121.2(7) . .
C1 N1 C13 111.8(7) . .
C2 N1 C13 126.9(7) . .
C3 N2 C15 112.8(7) . .
C3 N2 C2 124.4(7) . .
C15 N2 C2 122.6(6) . .
C3 N3 C4 122.3(7) . .
C3 N3 C16 111.2(6) . .
C4 N3 C16 121.0(7) . .
C5 N4 C4 121.4(7) . .
C5 N4 C17 113.1(7) . .
C4 N4 C17 122.7(7) . .
C5 N5 C18 112.1(7) . .
C5 N5 C6 122.9(7) . .
C18 N5 C6 124.9(7) . .
C7 N6 C6 119.9(7) . .
C7 N6 C19 113.9(7) . .
C6 N6 C19 125.7(7) . .
C7 N7 C8 121.1(7) . .
C7 N7 C21 112.1(7) . .
C8 N7 C21 125.4(7) . .
C9 N8 C23 112.2(7) . .
C9 N8 C8 123.1(7) . .
C23 N8 C8 122.5(7) . .
C9 N9 C10 121.3(7) . .
C9 N9 C24 111.4(7) . .
C10 N9 C24 121.2(7) . .
C11 N10 C10 122.8(7) . .
C11 N10 C25 110.2(6) . .
C10 N10 C25 122.5(7) . .
C11 N11 C12 124.3(7) . .
C11 N11 C26 111.9(7) . .
C12 N11 C26 123.0(7) . .
C1 N12 C12 121.3(7) . .
C1 N12 C27 111.8(7) . .
C12 N12 C27 126.3(7) . .
C29 N13 C13 113.2(8) . .
C29 N13 C30 121.8(8) . .
C13 N13 C30 124.9(7) . .
C31 N14 C30 123.2(7) . .
C31 N14 C15 111.1(7) . .
C30 N14 C15 122.0(7) . .
C31 N15 C16 112.5(7) . .
C31 N15 C32 123.1(7) . .
C16 N15 C32 123.3(7) . .
C33 N16 C32 123.6(7) . .
C33 N16 C17 112.6(6) . .
C32 N16 C17 121.9(7) . .
C33 N17 C34 122.0(7) . .
C33 N17 C18 111.5(7) . .
C34 N17 C18 122.4(7) . .
C35 N18 C34 120.8(7) . .
C35 N18 C19 112.7(7) . .
C34 N18 C19 126.5(7) . .
C35 N19 C36 120.4(7) . .
C35 N19 C21 112.5(7) . .
C36 N19 C21 125.3(7) . .
C37 N20 C36 123.9(7) . .
C37 N20 C23 111.9(7) . .
C36 N20 C23 124.1(7) . .
C37 N21 C38 121.8(7) . .
C37 N21 C24 113.7(7) . .
C38 N21 C24 123.7(7) . .
C39 N22 C25 113.1(7) . .
C39 N22 C38 122.8(7) . .
C25 N22 C38 123.0(7) . .
C39 N23 C26 112.4(7) . .
C39 N23 C40 122.5(7) . .
C26 N23 C40 122.8(7) . .
C29 N24 C40 120.6(7) . .
C29 N24 C27 112.9(7) . .
C40 N24 C27 124.0(7) . .
C41 N25 C42 121.1(7) . .
C41 N25 C48 112.1(6) . .
C42 N25 C48 124.8(7) . .
C43 N26 C42 121.1(7) . .
C43 N26 C49 112.0(7) . .
C42 N26 C49 123.8(7) . .
C43 N27 C50 112.7(8) . .
C43 N27 C44 122.7(8) . .
C50 N27 C44 123.0(7) . .
C45 N28 C44 122.5(8) . .
C45 N28 C51 112.6(8) . .
C44 N28 C51 124.1(8) . .
C45 N29 C46 125.1(9) . .
C45 N29 C52 112.1(8) . .
C46 N29 C52 122.8(8) . .
C55 N30 C53 111.4(8) 3_677 .
C55 N30 C46 121.0(8) 3_677 .
C53 N30 C46 126.4(8) . .
C55 N31 C56 120.0(8) . .
C55 N31 C48 113.0(8) . .
C56 N31 C48 127.0(8) . .
C57 N32 C49 111.0(8) . .
C57 N32 C56 124.8(8) . .
C49 N32 C56 122.5(7) . .
C57 N33 C50 111.8(7) . .
C57 N33 C58 123.2(8) . .
C50 N33 C58 122.8(7) . .
C59 N34 C58 122.2(8) . .
C59 N34 C51 111.7(7) . .
C58 N34 C51 123.7(7) . .
C59 N35 C52 113.7(8) . .
C59 N35 C60 122.7(7) . .
C52 N35 C60 121.7(8) . .
C41 N36 C60 122.9(7) 3_677 .
C41 N36 C53 110.6(7) 3_677 .
C60 N36 C53 124.6(7) . .
C1 O1 La1 136.3(5) . .
C3 O2 La1 147.1(5) . .
C11 O6 La1 141.7(5) . .
C59 O13 La1 154.3(6) 3_677 .
C41 O14 La1 157.9(5) . .
O3W La1 O1 136.6(2) . .
O3W La1 O14 70.6(2) . .
O1 La1 O14 143.06(19) . .
O3W La1 O6 75.0(2) . .
O1 La1 O6 77.73(19) . .
O14 La1 O6 139.20(18) . .
O3W La1 O13 93.3(2) . .
O1 La1 O13 81.67(18) . .
O14 La1 O13 70.55(19) . .
O6 La1 O13 133.41(19) . .
O3W La1 O2W 75.9(3) . .
O1 La1 O2W 133.7(2) . .
O14 La1 O2W 66.99(19) . .
O6 La1 O2W 84.09(19) . .
O13 La1 O2W 137.4(2) . .
O3W La1 O2 146.4(2) . .
O1 La1 O2 75.92(19) . .
O14 La1 O2 76.48(18) . .
O6 La1 O2 131.01(18) . .
O13 La1 O2 81.95(19) . .
O2W La1 O2 85.2(2) . .
O3W La1 O4W 69.2(2) . .
O1 La1 O4W 69.5(2) . .
O14 La1 O4W 117.10(19) . .
O6 La1 O4W 68.0(2) . .
O13 La1 O4W 65.7(2) . .
O2W La1 O4W 139.7(2) . .
O2 La1 O4W 135.1(2) . .
O3W La1 O1W 126.6(3) . .
O1 La1 O1W 68.9(2) . .
O14 La1 O1W 119.5(2) . .
O6 La1 O1W 66.7(2) . .
O13 La1 O1W 140.12(19) . .
O2W La1 O1W 64.7(2) . .
O2 La1 O1W 65.51(19) . .
O4W La1 O1W 123.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O21 N40 1.133(16) .
O20 N40 1.295(18) .
O22 N40 1.360(17) .
O23 N41 1.300(19) .
N41 O24 1.272(18) .
N41 O25 1.318(18) .
C1 O1 1.257(10) .
C1 N12 1.325(11) .
C1 N1 1.363(11) .
C2 N2 1.450(11) .
C2 N1 1.452(11) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O2 1.249(9) .
C3 N3 1.354(11) .
C3 N2 1.355(10) .
C4 N4 1.443(11) .
C4 N3 1.460(11) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O3 1.226(10) .
C5 N4 1.356(10) .
C5 N5 1.389(11) .
C6 N6 1.434(11) .
C6 N5 1.447(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O4 1.224(10) .
C7 N6 1.346(11) .
C7 N7 1.371(11) .
C8 N7 1.424(11) .
C8 N8 1.454(11) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O5 1.240(10) .
C9 N8 1.356(11) .
C9 N9 1.365(11) .
C10 N10 1.442(10) .
C10 N9 1.452(11) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O6 1.231(9) .
C11 N11 1.332(10) .
C11 N10 1.365(10) .
C12 N12 1.428(10) .
C12 N11 1.456(11) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N13 1.446(11) .
C13 N1 1.465(10) .
C13 C14 1.511(12) .
C13 C27 1.590(13) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 N2 1.423(10) .
C15 N14 1.450(10) .
C15 C16 1.564(11) .
C15 H15 0.9800 .
C16 N15 1.429(10) .
C16 N3 1.473(9) .
C16 H16 0.9800 .
C17 N16 1.449(10) .
C17 N4 1.473(11) .
C17 C18 1.546(12) .
C17 H17 0.9800 .
C18 N5 1.419(11) .
C18 N17 1.458(11) .
C18 H18 0.9800 .
C19 N6 1.435(11) .
C19 N18 1.464(10) .
C19 C20 1.534(12) .
C19 C21 1.586(12) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 N7 1.456(11) .
C21 N19 1.485(10) .
C21 C22 1.531(12) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 N8 1.447(10) .
C23 N20 1.448(10) .
C23 C24 1.566(12) .
C23 H23 0.9800 .
C24 N21 1.446(10) .
C24 N9 1.455(10) .
C24 H24 0.9800 .
C25 N22 1.434(10) .
C25 N10 1.473(10) .
C25 C26 1.545(11) .
C25 H25 0.9800 .
C26 N23 1.427(11) .
C26 N11 1.457(11) .
C26 H26 0.9800 .
C27 N12 1.470(10) .
C27 N24 1.479(11) .
C27 C28 1.509(12) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 O7 1.217(10) .
C29 N24 1.348(11) .
C29 N13 1.361(11) .
C30 N14 1.429(11) .
C30 N13 1.458(11) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 O8 1.241(10) .
C31 N15 1.359(11) .
C31 N14 1.376(11) .
C32 N16 1.443(10) .
C32 N15 1.454(11) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 O9 1.227(10) .
C33 N16 1.358(11) .
C33 N17 1.379(10) .
C34 N18 1.422(11) .
C34 N17 1.450(11) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 O10 1.217(10) .
C35 N19 1.359(11) .
C35 N18 1.382(11) .
C36 N20 1.425(11) .
C36 N19 1.448(11) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 O11 1.208(10) .
C37 N21 1.372(11) .
C37 N20 1.389(10) .
C38 N21 1.439(10) .
C38 N22 1.448(10) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 O12 1.221(10) .
C39 N22 1.358(10) .
C39 N23 1.387(11) .
C40 N23 1.440(10) .
C40 N24 1.477(11) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 O14 1.251(10) .
C41 N25 1.341(10) .
C41 N36 1.354(10) 3_677
C42 N26 1.449(11) .
C42 N25 1.454(10) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O15 1.228(11) .
C43 N26 1.357(12) .
C43 N27 1.368(11) .
C44 N27 1.440(12) .
C44 N28 1.447(12) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 O16 1.238(11) .
C45 N29 1.357(12) .
C45 N28 1.360(12) .
C46 N29 1.425(13) .
C46 N30 1.455(12) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.511(13) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 N31 1.463(11) .
C48 N25 1.472(11) .
C48 C53 1.575(12) 3_677
C49 N32 1.434(12) .
C49 N26 1.461(11) .
C49 C50 1.552(13) .
C49 H49 0.9800 .
C50 N27 1.431(12) .
C50 N33 1.454(11) .
C50 H50 0.9800 .
C51 N28 1.451(11) .
C51 N34 1.452(11) .
C51 C52 1.539(13) .
C51 H51 0.9800 .
C52 N35 1.434(11) .
C52 N29 1.443(12) .
C52 H52 0.9800 .
C53 N30 1.450(11) .
C53 N36 1.479(11) .
C53 C48 1.575(12) 3_677
C53 C54 1.577(8) .
C55 O17 1.226(12) .
C55 N31 1.353(12) .
C55 N30 1.377(13) 3_677
C56 N32 1.435(12) .
C56 N31 1.451(12) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 O18 1.239(11) .
C57 N32 1.352(12) .
C57 N33 1.358(12) .
C58 N34 1.435(12) .
C58 N33 1.461(11) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 O13 1.216(10) 3_677
C59 N35 1.362(12) .
C59 N34 1.374(11) .
C60 N36 1.440(10) .
C60 N35 1.464(11) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
N30 C55 1.377(13) 3_677
N36 C41 1.354(10) 3_677
O1 La1 2.472(6) .
O2 La1 2.557(6) .
O1W La1 2.799(7) .
O2W La1 2.556(6) .
O3W La1 2.459(6) .
O4W La1 2.614(6) .
O6 La1 2.523(6) .
O13 C59 1.216(10) 3_677
O13 La1 2.553(6) .
O14 La1 2.509(6) .
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
N2 C15 C16 N15 124.9(7) . .
N14 C15 C16 N15 6.4(8) . .
N2 C15 C16 N3 6.2(8) . .
N14 C15 C16 N3 -112.2(6) . .
N16 C17 C18 N5 -126.0(7) . .
N4 C17 C18 N5 -7.9(8) . .
N16 C17 C18 N17 -6.0(8) . .
N4 C17 C18 N17 112.1(7) . .
N6 C19 C21 N7 -3.2(7) . .
N18 C19 C21 N7 -122.9(7) . .
C20 C19 C21 N7 116.9(8) . .
N6 C19 C21 N19 114.7(7) . .
N18 C19 C21 N19 -4.9(8) . .
C20 C19 C21 N19 -125.1(8) . .
N6 C19 C21 C22 -124.6(8) . .
N18 C19 C21 C22 115.7(8) . .
C20 C19 C21 C22 -4.5(11) . .
N8 C23 C24 N21 124.7(6) . .
N20 C23 C24 N21 4.8(8) . .
N8 C23 C24 N9 4.6(8) . .
N20 C23 C24 N9 -115.3(7) . .
N22 C25 C26 N23 -8.9(8) . .
N10 C25 C26 N23 111.2(7) . .
N22 C25 C26 N11 -129.0(7) . .
N10 C25 C26 N11 -8.9(8) . .
N13 C13 C27 N12 123.8(6) . .
N1 C13 C27 N12 6.2(8) . .
C14 C13 C27 N12 -111.9(8) . .
N13 C13 C27 N24 7.3(7) . .
N1 C13 C27 N24 -110.3(7) . .
C14 C13 C27 N24 131.6(7) . .
N13 C13 C27 C28 -114.9(8) . .
N1 C13 C27 C28 127.5(8) . .
C14 C13 C27 C28 9.4(11) . .
N32 C49 C50 N27 122.8(7) . .
N26 C49 C50 N27 3.0(9) . .
N32 C49 C50 N33 2.7(9) . .
N26 C49 C50 N33 -117.1(7) . .
N28 C51 C52 N35 -121.5(7) . .
N34 C51 C52 N35 -1.2(8) . .
N28 C51 C52 N29 -1.3(8) . .
N34 C51 C52 N29 119.1(7) . .
O1 C1 N1 C2 1.7(12) . .
N12 C1 N1 C2 178.7(7) . .
O1 C1 N1 C13 -175.0(7) . .
N12 C1 N1 C13 1.9(10) . .
N2 C2 N1 C1 97.7(9) . .
N2 C2 N1 C13 -86.0(10) . .
N13 C13 N1 C1 -114.9(8) . .
C14 C13 N1 C1 117.0(8) . .
C27 C13 N1 C1 -5.2(8) . .
N13 C13 N1 C2 68.6(10) . .
C14 C13 N1 C2 -59.5(11) . .
C27 C13 N1 C2 178.3(7) . .
O2 C3 N2 C15 -179.4(8) . .
N3 C3 N2 C15 0.7(9) . .
O2 C3 N2 C2 5.2(13) . .
N3 C3 N2 C2 -174.8(7) . .
N14 C15 N2 C3 106.0(8) . .
C16 C15 N2 C3 -4.5(9) . .
N14 C15 N2 C2 -78.4(9) . .
C16 C15 N2 C2 171.0(7) . .
N1 C2 N2 C3 -94.5(9) . .
N1 C2 N2 C15 90.5(9) . .
O2 C3 N3 C4 -22.0(12) . .
N2 C3 N3 C4 158.0(7) . .
O2 C3 N3 C16 -176.0(7) . .
N2 C3 N3 C16 3.9(9) . .
N4 C4 N3 C3 119.9(8) . .
N4 C4 N3 C16 -88.5(9) . .
N15 C16 N3 C3 -117.3(8) . .
C15 C16 N3 C3 -6.3(8) . .
N15 C16 N3 C4 88.2(9) . .
C15 C16 N3 C4 -160.8(7) . .
O3 C5 N4 C4 12.5(13) . .
N5 C5 N4 C4 -167.0(7) . .
O3 C5 N4 C17 174.1(8) . .
N5 C5 N4 C17 -5.3(9) . .
N3 C4 N4 C5 -119.4(8) . .
N3 C4 N4 C17 80.8(10) . .
N16 C17 N4 C5 118.6(8) . .
C18 C17 N4 C5 8.3(9) . .
N16 C17 N4 C4 -80.0(10) . .
C18 C17 N4 C4 169.7(7) . .
O3 C5 N5 C18 -180.0(8) . .
N4 C5 N5 C18 -0.5(9) . .
O3 C5 N5 C6 -4.3(13) . .
N4 C5 N5 C6 175.1(7) . .
N17 C18 N5 C5 -106.8(8) . .
C17 C18 N5 C5 5.6(9) . .
N17 C18 N5 C6 77.6(10) . .
C17 C18 N5 C6 -169.9(7) . .
N6 C6 N5 C5 100.7(10) . .
N6 C6 N5 C18 -84.2(10) . .
O4 C7 N6 C6 5.1(13) . .
N7 C7 N6 C6 -174.3(7) . .
O4 C7 N6 C19 176.8(8) . .
N7 C7 N6 C19 -2.6(9) . .
N5 C6 N6 C7 -104.3(9) . .
N5 C6 N6 C19 85.0(10) . .
N18 C19 N6 C7 114.4(8) . .
C20 C19 N6 C7 -119.2(8) . .
C21 C19 N6 C7 3.7(8) . .
N18 C19 N6 C6 -74.4(10) . .
C20 C19 N6 C6 52.0(10) . .
C21 C19 N6 C6 174.8(7) . .
O4 C7 N7 C8 13.4(12) . .
N6 C7 N7 C8 -167.2(7) . .
O4 C7 N7 C21 -179.3(8) . .
N6 C7 N7 C21 0.1(9) . .
N8 C8 N7 C7 87.6(9) . .
N8 C8 N7 C21 -77.9(10) . .
N19 C21 N7 C7 -107.6(8) . .
C22 C21 N7 C7 127.9(8) . .
C19 C21 N7 C7 2.1(8) . .
N19 C21 N7 C8 59.0(10) . .
C22 C21 N7 C8 -65.5(10) . .
C19 C21 N7 C8 168.7(7) . .
O5 C9 N8 C23 172.7(8) . .
N9 C9 N8 C23 -9.1(9) . .
O5 C9 N8 C8 9.0(13) . .
N9 C9 N8 C8 -172.9(7) . .
N20 C23 N8 C9 114.6(8) . .
C24 C23 N8 C9 2.4(8) . .
N20 C23 N8 C8 -81.5(9) . .
C24 C23 N8 C8 166.3(7) . .
N7 C8 N8 C9 -98.6(10) . .
N7 C8 N8 C23 99.3(9) . .
O5 C9 N9 C10 -16.6(12) . .
N8 C9 N9 C10 165.2(7) . .
O5 C9 N9 C24 -169.3(8) . .
N8 C9 N9 C24 12.5(9) . .
N10 C10 N9 C9 124.1(8) . .
N10 C10 N9 C24 -85.8(9) . .
N21 C24 N9 C9 -121.0(8) . .
C23 C24 N9 C9 -10.4(8) . .
N21 C24 N9 C10 86.2(9) . .
C23 C24 N9 C10 -163.1(6) . .
O6 C11 N10 C10 15.6(13) . .
N11 C11 N10 C10 -163.0(8) . .
O6 C11 N10 C25 172.2(8) . .
N11 C11 N10 C25 -6.4(9) . .
N9 C10 N10 C11 -124.3(8) . .
N9 C10 N10 C25 81.9(10) . .
N22 C25 N10 C11 121.1(7) . .
C26 C25 N10 C11 9.5(8) . .
N22 C25 N10 C10 -82.2(9) . .
C26 C25 N10 C10 166.2(7) . .
O6 C11 N11 C12 -8.1(14) . .
N10 C11 N11 C12 170.4(7) . .
O6 C11 N11 C26 -178.5(8) . .
N10 C11 N11 C26 0.0(10) . .
N12 C12 N11 C11 99.5(10) . .
N12 C12 N11 C26 -91.1(10) . .
N23 C26 N11 C11 -105.6(8) . .
C25 C26 N11 C11 5.9(9) . .
N23 C26 N11 C12 83.8(10) . .
C25 C26 N11 C12 -164.7(7) . .
O1 C1 N12 C12 -8.4(13) . .
N1 C1 N12 C12 174.8(7) . .
O1 C1 N12 C27 179.6(8) . .
N1 C1 N12 C27 2.7(10) . .
N11 C12 N12 C1 -91.1(10) . .
N11 C12 N12 C27 79.8(10) . .
N24 C27 N12 C1 102.5(8) . .
C28 C27 N12 C1 -130.3(8) . .
C13 C27 N12 C1 -5.7(9) . .
N24 C27 N12 C12 -69.1(10) . .
C28 C27 N12 C12 58.2(11) . .
C13 C27 N12 C12 -177.3(7) . .
O7 C29 N13 C13 -179.7(8) . .
N24 C29 N13 C13 0.3(10) . .
O7 C29 N13 C30 -4.1(13) . .
N24 C29 N13 C30 175.9(7) . .
N1 C13 N13 C29 103.9(8) . .
C14 C13 N13 C29 -130.3(8) . .
C27 C13 N13 C29 -5.1(9) . .
N1 C13 N13 C30 -71.5(10) . .
C14 C13 N13 C30 54.3(11) . .
C27 C13 N13 C30 179.5(7) . .
N14 C30 N13 C29 -83.1(10) . .
N14 C30 N13 C13 92.0(9) . .
O8 C31 N14 C30 -7.9(13) . .
N15 C31 N14 C30 171.8(7) . .
O8 C31 N14 C15 -166.6(8) . .
N15 C31 N14 C15 13.1(9) . .
N13 C30 N14 C31 111.8(9) . .
N13 C30 N14 C15 -91.8(9) . .
N2 C15 N14 C31 -123.0(7) . .
C16 C15 N14 C31 -11.9(8) . .
N2 C15 N14 C30 77.9(9) . .
C16 C15 N14 C30 -170.9(7) . .
O8 C31 N15 C16 171.2(8) . .
N14 C31 N15 C16 -8.4(9) . .
O8 C31 N15 C32 2.9(13) . .
N14 C31 N15 C32 -176.8(7) . .
N3 C16 N15 C31 111.0(8) . .
C15 C16 N15 C31 0.9(8) . .
N3 C16 N15 C32 -80.7(9) . .
C15 C16 N15 C32 169.1(7) . .
N16 C32 N15 C31 -112.4(8) . .
N16 C32 N15 C16 80.6(9) . .
O9 C33 N16 C32 -12.3(13) . .
N17 C33 N16 C32 167.7(7) . .
O9 C33 N16 C17 -177.1(8) . .
N17 C33 N16 C17 2.9(9) . .
N15 C32 N16 C33 108.2(9) . .
N15 C32 N16 C17 -88.3(9) . .
N4 C17 N16 C33 -106.7(8) . .
C18 C17 N16 C33 2.2(9) . .
N4 C17 N16 C32 88.1(9) . .
C18 C17 N16 C32 -162.9(7) . .
O9 C33 N17 C34 14.8(13) . .
N16 C33 N17 C34 -165.2(7) . .
O9 C33 N17 C18 172.7(8) . .
N16 C33 N17 C18 -7.2(9) . .
N18 C34 N17 C33 -116.7(8) . .
N18 C34 N17 C18 87.7(10) . .
N5 C18 N17 C33 121.9(8) . .
C17 C18 N17 C33 8.2(9) . .
N5 C18 N17 C34 -80.2(10) . .
C17 C18 N17 C34 166.1(7) . .
O10 C35 N18 C34 4.1(13) . .
N19 C35 N18 C34 -178.1(7) . .
O10 C35 N18 C19 -174.3(8) . .
N19 C35 N18 C19 3.5(10) . .
N17 C34 N18 C35 98.3(9) . .
N17 C34 N18 C19 -83.6(10) . .
N6 C19 N18 C35 -109.3(8) . .
C20 C19 N18 C35 124.1(8) . .
C21 C19 N18 C35 1.2(9) . .
N6 C19 N18 C34 72.4(11) . .
C20 C19 N18 C34 -54.2(11) . .
C21 C19 N18 C34 -177.1(7) . .
O10 C35 N19 C36 5.1(13) . .
N18 C35 N19 C36 -172.7(7) . .
O10 C35 N19 C21 170.6(8) . .
N18 C35 N19 C21 -7.2(10) . .
N20 C36 N19 C35 -98.2(9) . .
N20 C36 N19 C21 98.3(9) . .
N7 C21 N19 C35 117.2(8) . .
C22 C21 N19 C35 -118.0(8) . .
C19 C21 N19 C35 7.6(9) . .
N7 C21 N19 C36 -78.1(10) . .
C22 C21 N19 C36 46.7(11) . .
C19 C21 N19 C36 172.2(7) . .
O11 C37 N20 C36 6.9(13) . .
N21 C37 N20 C36 -177.0(7) . .
O11 C37 N20 C23 -171.5(8) . .
N21 C37 N20 C23 4.6(9) . .
N19 C36 N20 C37 103.4(9) . .
N19 C36 N20 C23 -78.4(10) . .
N8 C23 N20 C37 -117.6(8) . .
C24 C23 N20 C37 -5.9(9) . .
N8 C23 N20 C36 64.0(10) . .
C24 C23 N20 C36 175.8(7) . .
O11 C37 N21 C38 4.5(13) . .
N20 C37 N21 C38 -171.5(7) . .
O11 C37 N21 C24 174.9(8) . .
N20 C37 N21 C24 -1.1(9) . .
N22 C38 N21 C37 -111.9(9) . .
N22 C38 N21 C24 78.7(10) . .
N9 C24 N21 C37 108.5(8) . .
C23 C24 N21 C37 -2.4(9) . .
N9 C24 N21 C38 -81.3(10) . .
C23 C24 N21 C38 167.8(7) . .
O12 C39 N22 C25 -177.1(8) . .
N23 C39 N22 C25 2.2(9) . .
O12 C39 N22 C38 -8.9(13) . .
N23 C39 N22 C38 170.4(7) . .
N10 C25 N22 C39 -107.0(8) . .
C26 C25 N22 C39 4.4(9) . .
N10 C25 N22 C38 84.9(9) . .
C26 C25 N22 C38 -163.7(7) . .
N21 C38 N22 C39 110.0(9) . .
N21 C38 N22 C25 -83.0(10) . .
O12 C39 N23 C26 170.5(8) . .
N22 C39 N23 C26 -8.8(9) . .
O12 C39 N23 C40 7.3(13) . .
N22 C39 N23 C40 -171.9(8) . .
N11 C26 N23 C39 122.7(8) . .
C25 C26 N23 C39 11.1(9) . .
N11 C26 N23 C40 -74.2(10) . .
C25 C26 N23 C40 174.2(7) . .
N24 C40 N23 C39 -116.2(9) . .
N24 C40 N23 C26 82.4(10) . .
O7 C29 N24 C40 -12.0(13) . .
N13 C29 N24 C40 168.0(7) . .
O7 C29 N24 C27 -174.8(8) . .
N13 C29 N24 C27 5.3(9) . .
N23 C40 N24 C29 105.0(9) . .
N23 C40 N24 C27 -94.2(9) . .
N12 C27 N24 C29 -117.0(8) . .
C28 C27 N24 C29 116.5(8) . .
C13 C27 N24 C29 -7.9(8) . .
N12 C27 N24 C40 80.9(9) . .
C28 C27 N24 C40 -45.5(10) . .
C13 C27 N24 C40 -169.9(7) . .
O14 C41 N25 C42 12.9(12) . .
N36 C41 N25 C42 -167.2(7) 3_677 .
O14 C41 N25 C48 177.8(8) . .
N36 C41 N25 C48 -2.3(9) 3_677 .
N26 C42 N25 C41 -109.7(8) . .
N26 C42 N25 C48 87.4(10) . .
N31 C48 N25 C41 116.3(8) . .
C47 C48 N25 C41 -115.3(8) . .
C53 C48 N25 C41 8.3(9) 3_677 .
N31 C48 N25 C42 -79.5(10) . .
C47 C48 N25 C42 48.9(10) . .
C53 C48 N25 C42 172.5(7) 3_677 .
O15 C43 N26 C42 -12.4(14) . .
N27 C43 N26 C42 168.1(8) . .
O15 C43 N26 C49 -173.4(9) . .
N27 C43 N26 C49 7.1(10) . .
N25 C42 N26 C43 117.7(9) . .
N25 C42 N26 C49 -83.7(10) . .
N32 C49 N26 C43 -119.3(8) . .
C50 C49 N26 C43 -6.2(10) . .
N32 C49 N26 C42 80.4(10) . .
C50 C49 N26 C42 -166.6(7) . .
O15 C43 N27 C50 175.6(9) . .
N26 C43 N27 C50 -4.9(10) . .
O15 C43 N27 C44 9.6(14) . .
N26 C43 N27 C44 -170.9(8) . .
N33 C50 N27 C43 111.4(9) . .
C49 C50 N27 C43 0.9(10) . .
N33 C50 N27 C44 -82.7(10) . .
C49 C50 N27 C44 166.8(8) . .
N28 C44 N27 C43 -110.7(10) . .
N28 C44 N27 C50 84.8(11) . .
O16 C45 N28 C44 -7.9(13) . .
N29 C45 N28 C44 170.1(7) . .
O16 C45 N28 C51 -177.6(8) . .
N29 C45 N28 C51 0.4(10) . .
N27 C44 N28 C45 108.7(10) . .
N27 C44 N28 C51 -82.8(10) . .
N34 C51 N28 C45 -111.5(9) . .
C52 C51 N28 C45 0.6(9) . .
N34 C51 N28 C44 78.9(10) . .
C52 C51 N28 C44 -169.0(7) . .
O16 C45 N29 C46 -1.3(14) . .
N28 C45 N29 C46 -179.3(8) . .
O16 C45 N29 C52 176.7(8) . .
N28 C45 N29 C52 -1.3(10) . .
N30 C46 N29 C45 -99.0(11) . .
N30 C46 N29 C52 83.2(12) . .
N35 C52 N29 C45 113.3(9) . .
C51 C52 N29 C45 1.6(9) . .
N35 C52 N29 C46 -68.6(11) . .
C51 C52 N29 C46 179.6(8) . .
N36 C53 N30 C55 -118.3(8) . 3_677
C48 C53 N30 C55 -7.6(10) 3_677 3_677
C54 C53 N30 C55 118.9(9) . 3_677
N36 C53 N30 C46 74.8(11) . .
C48 C53 N30 C46 -174.5(9) 3_677 .
C54 C53 N30 C46 -48.0(13) . .
N29 C46 N30 C55 97.7(11) . 3_677
N29 C46 N30 C53 -96.6(12) . .
O17 C55 N31 C56 2.1(15) . .
N30 C55 N31 C56 -180.0(8) 3_677 .
O17 C55 N31 C48 179.3(10) . .
N30 C55 N31 C48 -2.7(11) 3_677 .
N32 C56 N31 C55 93.3(10) . .
N32 C56 N31 C48 -83.6(12) . .
N25 C48 N31 C55 -101.1(9) . .
C47 C48 N31 C55 131.8(9) . .
C53 C48 N31 C55 7.1(10) 3_677 .
N25 C48 N31 C56 75.9(11) . .
C47 C48 N31 C56 -51.1(12) . .
C53 C48 N31 C56 -175.9(8) 3_677 .
O18 C57 N32 C49 174.9(9) . .
N33 C57 N32 C49 -3.0(11) . .
O18 C57 N32 C56 9.8(16) . .
N33 C57 N32 C56 -168.1(8) . .
N26 C49 N32 C57 111.7(9) . .
C50 C49 N32 C57 0.0(10) . .
N26 C49 N32 C56 -82.8(10) . .
C50 C49 N32 C56 165.5(8) . .
N31 C56 N32 C57 -110.4(10) . .
N31 C56 N32 C49 86.1(11) . .
O18 C57 N33 C50 -172.9(9) . .
N32 C57 N33 C50 5.0(10) . .
O18 C57 N33 C58 -9.5(15) . .
N32 C57 N33 C58 168.5(8) . .
N27 C50 N33 C57 -116.2(9) . .
C49 C50 N33 C57 -4.7(9) . .
N27 C50 N33 C58 80.3(10) . .
C49 C50 N33 C58 -168.2(8) . .
N34 C58 N33 C57 115.8(10) . .
N34 C58 N33 C50 -82.5(11) . .
O13 C59 N34 C58 6.8(12) 3_677 .
N35 C59 N34 C58 -170.9(7) . .
O13 C59 N34 C51 170.1(8) 3_677 .
N35 C59 N34 C51 -7.6(9) . .
N33 C58 N34 C59 -114.7(9) . .
N33 C58 N34 C51 84.0(10) . .
N28 C51 N34 C59 116.8(8) . .
C52 C51 N34 C59 5.4(9) . .
N28 C51 N34 C58 -80.2(10) . .
C52 C51 N34 C58 168.4(7) . .
O13 C59 N35 C52 -170.8(8) 3_677 .
N34 C59 N35 C52 6.8(9) . .
O13 C59 N35 C60 -6.7(13) 3_677 .
N34 C59 N35 C60 171.0(7) . .
N29 C52 N35 C59 -115.8(9) . .
C51 C52 N35 C59 -3.4(9) . .
N29 C52 N35 C60 79.9(10) . .
C51 C52 N35 C60 -167.7(7) . .
N36 C60 N35 C59 99.2(9) . .
N36 C60 N35 C52 -97.9(9) . .
N35 C60 N36 C41 -78.4(10) . 3_677
N35 C60 N36 C53 84.1(9) . .
N30 C53 N36 C41 101.1(8) . 3_677
C48 C53 N36 C41 -10.1(8) 3_677 3_677
C54 C53 N36 C41 -133.1(8) . 3_677
N30 C53 N36 C60 -63.2(10) . .
C48 C53 N36 C60 -174.4(7) 3_677 .
C54 C53 N36 C60 62.6(10) . .
N12 C1 O1 La1 90.3(10) . .
N1 C1 O1 La1 -93.2(10) . .
N3 C3 O2 La1 -113.1(10) . .
N2 C3 O2 La1 66.9(13) . .
N11 C11 O6 La1 -69.1(13) . .
N10 C11 O6 La1 112.5(9) . .
N25 C41 O14 La1 -165.8(10) . .
N36 C41 O14 La1 14(2) 3_677 .
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
_platon_squeeze_void_content
1 -0.344 1.329 0.156 2155 885 ' '
2 0.000 0.500 0.500 120 46 ' '
3 0.143 0.064 0.528 26 11 ' '
4 0.357 0.564 0.972 26 11 ' '
5 0.500 0.000 0.000 113 45 ' '
6 0.643 0.436 0.028 26 11 ' '
7 0.857 0.936 0.472 26 11 ' '
