#------------------------------------------------------------------------------
#$Date: 2018-01-19 01:30:08 +0200 (Fri, 19 Jan 2018) $
#$Revision: 205384 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/70/4127053.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_4127053
loop_
_publ_author_name
'McSkimming, Alex'
'Cheisson, Thibault'
'Carroll, Patrick J.'
'Schelter, Eric J.'
_publ_section_title
;
 A Functional Synthetic Model for the Lanthanide-Dependent Quinoid Alcohol
 Dehydrogenase Active Site.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12318
_journal_year                    2017
_chemical_formula_moiety         'C96 H118 La2 N12 O14'
_chemical_formula_sum            'C96 H118 La2 N12 O14'
_chemical_formula_weight         1941.84
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-14
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.10.03 svn.r3461 for OlexSys, GUI svn.r5395)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.754(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0537(8)
_cell_length_b                   17.5258(11)
_cell_length_c                   23.1072(14)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.49
_cell_volume                     5175.5(6)
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66704
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         1.470
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       plank
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         11769
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0318P)²+6.7444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                9012
_reflns_number_total             11769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b12318_si_002.cif
_cod_data_source_block           '[La(LQQ2-)(NO3)]2'
_cod_database_code               4127053
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.831
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.39396(2) 0.42008(2) 0.52085(2) 0.01776(5) Uani 1 1 d . . . . .
O1 O 0.42778(14) 0.54961(11) 0.49146(9) 0.0200(4) Uani 1 1 d . . . . .
O2 O 0.47579(14) 0.68181(11) 0.44135(9) 0.0226(4) Uani 1 1 d . . . . .
O3 O 0.42097(15) 0.33377(11) 0.43034(8) 0.0217(4) Uani 1 1 d . . . . .
O4 O 0.24616(14) 0.42239(11) 0.43274(8) 0.0212(4) Uani 1 1 d . . . . .
O5 O 0.49122(17) 0.48299(13) 0.62448(10) 0.0337(5) Uani 1 1 d . . . . .
O6 O 0.37546(16) 0.39759(13) 0.63107(9) 0.0315(5) Uani 1 1 d . . . . .
O7 O 0.47387(18) 0.44273(14) 0.71115(10) 0.0383(6) Uani 1 1 d . . . . .
N1 N 0.24675(17) 0.53041(13) 0.52514(10) 0.0191(5) Uani 1 1 d . . . . .
N2 N 0.19937(17) 0.38625(14) 0.54880(10) 0.0209(5) Uani 1 1 d . . . . .
N3 N 0.27723(17) 0.27762(13) 0.48490(10) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.48278(18) 0.21949(13) 0.40625(10) 0.0211(5) Uani 1 1 d . . . . .
N5 N 0.14284(17) 0.38311(13) 0.34807(10) 0.0192(5) Uani 1 1 d . . . . .
N6 N 0.44810(19) 0.44144(14) 0.65652(11) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.2623(2) 0.59855(16) 0.50075(13) 0.0209(6) Uani 1 1 d . . . . .
C2 C 0.3595(2) 0.60745(16) 0.48237(12) 0.0190(6) Uani 1 1 d . . . . .
C3 C 0.3846(2) 0.67458(16) 0.45666(12) 0.0202(6) Uani 1 1 d . . . . .
C4 C 0.3066(2) 0.73505(17) 0.44586(14) 0.0252(6) Uani 1 1 d . . . . .
C5 C 0.3276(2) 0.80285(18) 0.41689(15) 0.0323(7) Uani 1 1 d . . . . .
H5 H 0.393200 0.808768 0.405646 0.043 Uiso 1 1 calc R . . . .
C6 C 0.2551(3) 0.8596(2) 0.4049(2) 0.0514(11) Uani 1 1 d . . . . .
H6 H 0.270203 0.904492 0.385181 0.068 Uiso 1 1 calc R . . . .
C7 C 0.1589(3) 0.8521(2) 0.4216(2) 0.0674(15) Uani 1 1 d . . . . .
H7 H 0.108810 0.892082 0.413349 0.090 Uiso 1 1 calc R . . . .
C8 C 0.1360(3) 0.7876(2) 0.4497(2) 0.0518(11) Uani 1 1 d . . . . .
H8 H 0.069790 0.783225 0.460493 0.069 Uiso 1 1 calc R . . . .
C9 C 0.2083(2) 0.72748(18) 0.46303(15) 0.0302(7) Uani 1 1 d . . . . .
C10 C 0.1862(2) 0.65832(17) 0.49259(14) 0.0272(7) Uani 1 1 d . . . . .
C11 C 0.0949(2) 0.64441(18) 0.51425(15) 0.0306(7) Uani 1 1 d . . . . .
H11 H 0.043341 0.683172 0.511714 0.041 Uiso 1 1 calc R . . . .
C12 C 0.0796(2) 0.57495(18) 0.53918(14) 0.0291(7) Uani 1 1 d . . . . .
H12 H 0.018145 0.565856 0.554160 0.039 Uiso 1 1 calc R . . . .
C13 C 0.1556(2) 0.51806(17) 0.54218(13) 0.0233(6) Uani 1 1 d . . . . .
C14 C 0.1373(2) 0.43922(17) 0.55875(13) 0.0255(7) Uani 1 1 d . . . . .
H14 H 0.079987 0.427436 0.576731 0.034 Uiso 1 1 calc R . . . .
C15 C 0.1867(2) 0.30976(17) 0.56487(13) 0.0231(6) Uani 1 1 d . . . . .
C16 C 0.1416(2) 0.2880(2) 0.61244(15) 0.0327(8) Uani 1 1 d . . . . .
H16 H 0.114002 0.325835 0.634447 0.043 Uiso 1 1 calc R . . . .
C17 C 0.1370(3) 0.2121(2) 0.62760(16) 0.0414(9) Uani 1 1 d . . . . .
H17 H 0.105532 0.197850 0.659636 0.055 Uiso 1 1 calc R . . . .
C18 C 0.1778(3) 0.1570(2) 0.59641(17) 0.0425(9) Uani 1 1 d . . . . .
H18 H 0.175170 0.104922 0.607340 0.057 Uiso 1 1 calc R . . . .
C19 C 0.2228(2) 0.17705(19) 0.54908(15) 0.0319(7) Uani 1 1 d . . . . .
H19 H 0.249470 0.138430 0.527356 0.042 Uiso 1 1 calc R . . . .
C20 C 0.2292(2) 0.25334(17) 0.53314(12) 0.0214(6) Uani 1 1 d . . . . .
C21 C 0.3609(2) 0.22438(16) 0.47550(13) 0.0207(6) Uani 1 1 d . . . . .
H21a H 0.329459 0.176918 0.456497 0.027 Uiso 1 1 calc R . . . .
H21b H 0.406180 0.210859 0.513940 0.027 Uiso 1 1 calc R . . . .
C22 C 0.4259(2) 0.26346(16) 0.43591(12) 0.0192(6) Uani 1 1 d . . . . .
C23 C 0.5009(2) 0.13723(16) 0.41774(13) 0.0225(6) Uani 1 1 d . . . . .
H23 H 0.472325 0.124580 0.453573 0.030 Uiso 1 1 calc R . . . .
C24 C 0.6178(2) 0.11702(18) 0.43211(15) 0.0324(7) Uani 1 1 d . . . . .
H24a H 0.649585 0.129790 0.397904 0.043 Uiso 1 1 calc R . . . .
H24b H 0.653608 0.147539 0.466373 0.043 Uiso 1 1 calc R . . . .
C25 C 0.6332(3) 0.03185(19) 0.44639(16) 0.0377(8) Uani 1 1 d . . . . .
H25a H 0.607841 0.020269 0.482986 0.050 Uiso 1 1 calc R . . . .
H25b H 0.708732 0.019450 0.453472 0.050 Uiso 1 1 calc R . . . .
C26 C 0.5740(3) -0.0177(2) 0.39571(16) 0.0421(9) Uani 1 1 d . . . . .
H26a H 0.604988 -0.010679 0.360374 0.056 Uiso 1 1 calc R . . . .
H26b H 0.581439 -0.072117 0.407318 0.056 Uiso 1 1 calc R . . . .
C27 C 0.4594(3) 0.00304(18) 0.38067(15) 0.0365(8) Uani 1 1 d . . . . .
H27a H 0.426579 -0.010888 0.414226 0.049 Uiso 1 1 calc R . . . .
H27b H 0.424727 -0.026958 0.345851 0.049 Uiso 1 1 calc R . . . .
C28 C 0.4416(2) 0.08828(17) 0.36720(14) 0.0289(7) Uani 1 1 d . . . . .
H28a H 0.465449 0.100987 0.330337 0.038 Uiso 1 1 calc R . . . .
H28b H 0.365897 0.099738 0.361007 0.038 Uiso 1 1 calc R . . . .
C29 C 0.5255(12) 0.2479(8) 0.3530(6) 0.0202(13) Uani 0.439(14) 1 d . U P A 1
H29 H 0.560442 0.205035 0.335905 0.027 Uiso 0.439(14) 1 calc R . P A 1
C30 C 0.6031(11) 0.3139(9) 0.3708(5) 0.036(3) Uani 0.439(14) 1 d G U P A 1
H30a H 0.664610 0.295670 0.399973 0.048 Uiso 0.439(14) 1 calc R . P A 1
H30b H 0.569221 0.355166 0.389408 0.048 Uiso 0.439(14) 1 calc R . P A 1
C31 C 0.6385(8) 0.3448(8) 0.3155(6) 0.039(3) Uani 0.439(14) 1 d G U P A 1
H31a H 0.688066 0.387560 0.326801 0.051 Uiso 0.439(14) 1 calc R . P A 1
H31b H 0.674740 0.304038 0.297842 0.051 Uiso 0.439(14) 1 calc R . P A 1
C32 C 0.5425(10) 0.3725(6) 0.2702(5) 0.036(2) Uani 0.439(14) 1 d G U P A 1
H32a H 0.507744 0.414413 0.287556 0.047 Uiso 0.439(14) 1 calc R . P A 1
H32b H 0.565143 0.392435 0.234760 0.047 Uiso 0.439(14) 1 calc R . P A 1
C33 C 0.4649(9) 0.3064(7) 0.2524(5) 0.026(2) Uani 0.439(14) 1 d G U P A 1
H33a H 0.498744 0.265141 0.233843 0.034 Uiso 0.439(14) 1 calc R . P A 1
H33b H 0.403349 0.324627 0.223288 0.034 Uiso 0.439(14) 1 calc R . P A 1
C34 C 0.4295(9) 0.2755(8) 0.3077(6) 0.019(2) Uani 0.439(14) 1 d G U P A 1
H34a H 0.393265 0.316255 0.325434 0.025 Uiso 0.439(14) 1 calc R . P A 1
H34b H 0.379953 0.232730 0.296475 0.025 Uiso 0.439(14) 1 calc R . P A 1
C29' C 0.5256(9) 0.2561(6) 0.3602(5) 0.0202(13) Uani 0.561(14) 1 d . U P A 2
H29' H 0.559366 0.213691 0.341977 0.027 Uiso 0.561(14) 1 calc R . P A 2
C30' C 0.6145(9) 0.3136(7) 0.3808(4) 0.032(2) Uani 0.561(14) 1 d G U P A 2
H30a' H 0.666098 0.291747 0.414078 0.042 Uiso 0.561(14) 1 calc R . P A 2
H30b' H 0.585878 0.360898 0.394817 0.042 Uiso 0.561(14) 1 calc R . P A 2
C31' C 0.6685(7) 0.3323(7) 0.3290(5) 0.048(3) Uani 0.561(14) 1 d G U P A 2
H31a' H 0.725499 0.369588 0.342060 0.063 Uiso 0.561(14) 1 calc R . P A 2
H31b' H 0.699464 0.285347 0.316044 0.063 Uiso 0.561(14) 1 calc R . P A 2
C32' C 0.5878(8) 0.3657(5) 0.2774(4) 0.036(2) Uani 0.561(14) 1 d G U P A 2
H32a' H 0.622399 0.377837 0.244120 0.047 Uiso 0.561(14) 1 calc R . P A 2
H32b' H 0.558700 0.413573 0.290065 0.047 Uiso 0.561(14) 1 calc R . P A 2
C33' C 0.4988(8) 0.3082(6) 0.2567(4) 0.036(2) Uani 0.561(14) 1 d G U P A 2
H33a' H 0.527415 0.260919 0.242745 0.048 Uiso 0.561(14) 1 calc R . P A 2
H33b' H 0.447208 0.330076 0.223499 0.048 Uiso 0.561(14) 1 calc R . P A 2
C34' C 0.4448(7) 0.2895(7) 0.3085(5) 0.029(2) Uani 0.561(14) 1 d G U P A 2
H34a' H 0.413894 0.336474 0.321540 0.039 Uiso 0.561(14) 1 calc R . P A 2
H34b' H 0.387847 0.252233 0.295521 0.039 Uiso 0.561(14) 1 calc R . P A 2
C35 C 0.1984(2) 0.28933(16) 0.42905(13) 0.0232(6) Uani 1 1 d . . . . .
H35a H 0.127979 0.278551 0.436762 0.031 Uiso 1 1 calc R . . . .
H35b H 0.211976 0.252025 0.399325 0.031 Uiso 1 1 calc R . . . .
C36 C 0.1984(2) 0.37014(16) 0.40284(12) 0.0185(6) Uani 1 1 d . . . . .
C37 C 0.0783(2) 0.32457(16) 0.31075(12) 0.0216(6) Uani 1 1 d . . . . .
H37 H 0.079954 0.277459 0.335332 0.029 Uiso 1 1 calc R . . . .
C38 C -0.0364(2) 0.34998(18) 0.29313(13) 0.0273(7) Uani 1 1 d . . . . .
H38a H -0.065150 0.357666 0.329184 0.036 Uiso 1 1 calc R . . . .
H38b H -0.040263 0.399275 0.271869 0.036 Uiso 1 1 calc R . . . .
C39 C -0.1022(2) 0.29064(19) 0.25363(15) 0.0329(7) Uani 1 1 d . . . . .
H39a H -0.105366 0.243313 0.276597 0.044 Uiso 1 1 calc R . . . .
H39b H -0.174480 0.310089 0.240797 0.044 Uiso 1 1 calc R . . . .
C40 C -0.0572(2) 0.27236(19) 0.19946(14) 0.0321(7) Uani 1 1 d . . . . .
H40a H -0.058938 0.318638 0.174710 0.043 Uiso 1 1 calc R . . . .
H40b H -0.100355 0.232601 0.175584 0.043 Uiso 1 1 calc R . . . .
C41 C 0.0558(2) 0.24411(18) 0.21834(14) 0.0304(7) Uani 1 1 d . . . . .
H41a H 0.056634 0.196046 0.240954 0.040 Uiso 1 1 calc R . . . .
H41b H 0.084565 0.233231 0.182750 0.040 Uiso 1 1 calc R . . . .
C42 C 0.1243(2) 0.30333(17) 0.25640(13) 0.0240(6) Uani 1 1 d . . . . .
H42a H 0.129233 0.349653 0.232596 0.032 Uiso 1 1 calc R . . . .
H42b H 0.195808 0.282585 0.269705 0.032 Uiso 1 1 calc R . . . .
C43 C 0.1472(2) 0.46047(16) 0.32149(13) 0.0202(6) Uani 1 1 d . . . . .
H43 H 0.103574 0.457307 0.280611 0.027 Uiso 1 1 calc R . . . .
C44 C 0.2576(2) 0.48265(18) 0.31416(14) 0.0274(7) Uani 1 1 d . . . . .
H44a H 0.304689 0.486663 0.353457 0.036 Uiso 1 1 calc R . . . .
H44b H 0.285619 0.442861 0.291220 0.036 Uiso 1 1 calc R . . . .
C45 C 0.2532(2) 0.55930(18) 0.28191(15) 0.0330(8) Uani 1 1 d . . . . .
H45a H 0.324946 0.574676 0.278896 0.044 Uiso 1 1 calc R . . . .
H45b H 0.211322 0.553615 0.241322 0.044 Uiso 1 1 calc R . . . .
C46 C 0.2052(3) 0.62105(18) 0.31406(15) 0.0360(8) Uani 1 1 d . . . . .
H46a H 0.201679 0.669354 0.291526 0.048 Uiso 1 1 calc R . . . .
H46b H 0.250194 0.629652 0.353485 0.048 Uiso 1 1 calc R . . . .
C47 C 0.0959(3) 0.59905(18) 0.32134(15) 0.0339(8) Uani 1 1 d . . . . .
H47a H 0.048977 0.595546 0.281941 0.045 Uiso 1 1 calc R . . . .
H47b H 0.068135 0.639125 0.344162 0.045 Uiso 1 1 calc R . . . .
C48 C 0.0968(2) 0.52236(17) 0.35339(14) 0.0267(7) Uani 1 1 d . . . . .
H48a H 0.136504 0.527527 0.394538 0.035 Uiso 1 1 calc R . . . .
H48b H 0.024211 0.507361 0.354768 0.035 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 La1 La1 31.04(4) 3_666 3_666
O1 La1 La1 31.38(4) . 3_666
O1 La1 O1 62.41(7) . 3_666
O1 La1 O2 66.55(6) 3_666 3_666
O1 La1 O2 127.94(6) . 3_666
O1 La1 O3 104.48(6) . .
O1 La1 O3 75.64(6) 3_666 .
O1 La1 O4 84.93(6) . .
O1 La1 O4 119.54(6) 3_666 .
O1 La1 O5 77.76(7) . .
O1 La1 O5 74.33(6) 3_666 .
O1 La1 O6 114.77(6) 3_666 .
O1 La1 O6 117.79(7) . .
O1 La1 N1 61.38(6) . .
O1 La1 N1 122.58(6) 3_666 .
O1 La1 N2 173.48(7) 3_666 .
O1 La1 N2 118.99(6) . .
O1 La1 N3 126.58(6) 3_666 .
O1 La1 N3 145.25(6) . .
O2 La1 La1 97.12(4) 3_666 3_666
O2 La1 O3 71.26(6) 3_666 .
O2 La1 O4 130.76(6) 3_666 .
O2 La1 O5 79.55(7) 3_666 .
O2 La1 O6 75.23(7) 3_666 .
O2 La1 N1 157.48(7) 3_666 .
O2 La1 N2 110.59(6) 3_666 .
O2 La1 N3 76.67(6) 3_666 .
O3 La1 La1 89.99(4) . 3_666
O3 La1 O5 144.42(6) . .
O3 La1 N1 129.42(6) . .
O3 La1 N2 109.36(6) . .
O3 La1 N3 56.10(6) . .
O4 La1 La1 103.78(4) . 3_666
O4 La1 O3 64.77(6) . .
O4 La1 O5 149.08(7) . .
O4 La1 O6 125.51(6) . .
O4 La1 N1 65.69(7) . .
O4 La1 N2 66.88(6) . .
O4 La1 N3 61.13(6) . .
O5 La1 La1 73.62(4) . 3_666
O5 La1 N1 83.49(7) . .
O5 La1 N2 99.54(6) . .
O5 La1 N3 135.65(6) . .
O6 La1 La1 121.16(5) . 3_666
O6 La1 O3 136.62(6) . .
O6 La1 O5 47.53(6) . .
O6 La1 N1 82.40(7) . .
O6 La1 N2 58.75(7) . .
O6 La1 N3 90.10(6) . .
N1 La1 La1 92.16(5) . 3_666
N1 La1 N2 57.81(7) . .
N1 La1 N3 106.32(6) . .
N2 La1 La1 149.95(5) . 3_666
N2 La1 N3 56.46(7) . .
N3 La1 La1 145.90(4) . 3_666
La1 O1 La1 117.59(7) . 3_666
C2 O1 La1 115.70(16) . 3_666
C2 O1 La1 126.69(16) . .
C3 O2 La1 115.22(17) . 3_666
C22 O3 La1 119.73(17) . .
C36 O4 La1 131.27(18) . .
N6 O5 La1 95.74(16) . .
N6 O6 La1 98.65(16) . .
C1 N1 La1 116.22(16) . .
C13 N1 La1 124.43(18) . .
C13 N1 C1 118.7(2) . .
C14 N2 La1 121.45(19) . .
C14 N2 C15 121.9(2) . .
C15 N2 La1 114.94(16) . .
C20 N3 La1 108.11(17) . .
C20 N3 C21 112.0(2) . .
C20 N3 C35 112.1(2) . .
C21 N3 La1 102.66(15) . .
C21 N3 C35 111.0(2) . .
C35 N3 La1 110.62(16) . .
C22 N4 C23 123.4(2) . .
C22 N4 C29 123.4(6) . .
C22 N4 C29' 117.0(6) . .
C23 N4 C29 112.9(6) . .
C29' N4 C23 119.5(6) . .
C36 N5 C37 124.3(2) . .
C36 N5 C43 118.8(2) . .
C37 N5 C43 116.9(2) . .
O5 N6 O6 117.5(2) . .
O7 N6 O5 122.1(3) . .
O7 N6 O6 120.4(3) . .
N1 C1 C2 116.0(2) . .
N1 C1 C10 122.9(2) . .
C2 C1 C10 121.1(3) . .
O1 C2 C1 118.3(2) . .
O1 C2 C3 120.2(2) . .
C3 C2 C1 121.4(2) . .
O2 C3 C2 120.1(2) . .
O2 C3 C4 121.6(3) . .
C2 C3 C4 118.3(2) . .
C5 C4 C3 119.7(3) . .
C5 C4 C9 118.8(3) . .
C9 C4 C3 121.5(3) . .
C6 C5 C4 121.0(3) . .
C5 C6 C7 120.2(3) . .
C8 C7 C6 120.4(3) . .
C7 C8 C9 121.5(3) . .
C4 C9 C10 119.1(3) . .
C8 C9 C4 118.2(3) . .
C8 C9 C10 122.7(3) . .
C1 C10 C9 118.4(3) . .
C11 C10 C1 116.3(3) . .
C11 C10 C9 125.3(3) . .
C12 C11 C10 120.5(3) . .
C11 C12 C13 119.3(3) . .
N1 C13 C12 122.1(3) . .
N1 C13 C14 115.4(2) . .
C12 C13 C14 122.3(3) . .
N2 C14 C13 119.6(2) . .
N2 C15 C20 116.7(2) . .
C16 C15 N2 123.8(3) . .
C16 C15 C20 119.3(3) . .
C17 C16 C15 120.6(3) . .
C18 C17 C16 120.1(3) . .
C17 C18 C19 120.5(3) . .
C18 C19 C20 120.6(3) . .
C15 C20 N3 118.1(2) . .
C19 C20 N3 122.9(3) . .
C19 C20 C15 119.0(3) . .
N3 C21 C22 108.7(2) . .
O3 C22 N4 122.5(2) . .
O3 C22 C21 118.9(2) . .
N4 C22 C21 118.5(2) . .
N4 C23 C24 112.3(2) . .
N4 C23 C28 111.9(2) . .
C28 C23 C24 111.3(2) . .
C25 C24 C23 110.6(3) . .
C24 C25 C26 111.3(3) . .
C27 C26 C25 111.2(3) . .
C26 C27 C28 112.5(3) . .
C23 C28 C27 111.1(3) . .
C30 C29 N4 110.8(9) . .
C34 C29 N4 105.6(9) . .
C34 C29 C30 110.3 . .
C29 C30 C31 109.5 . .
C32 C31 C30 109.5 . .
C33 C32 C31 110.2 . .
C32 C33 C34 109.5 . .
C29 C34 C33 109.5 . .
N4 C29' C30' 116.2(7) . .
N4 C29' C34' 115.6(7) . .
C34' C29' C30' 110.3 . .
C29' C30' C31' 109.5 . .
C32' C31' C30' 109.5 . .
C31' C32' C33' 110.2 . .
C32' C33' C34' 109.5 . .
C29' C34' C33' 109.5 . .
N3 C35 C36 114.3(2) . .
O4 C36 N5 121.0(2) . .
O4 C36 C35 120.1(2) . .
N5 C36 C35 118.9(2) . .
N5 C37 C38 111.1(2) . .
N5 C37 C42 111.7(2) . .
C38 C37 C42 112.0(2) . .
C39 C38 C37 111.1(3) . .
C40 C39 C38 111.8(3) . .
C39 C40 C41 110.1(3) . .
C42 C41 C40 111.2(2) . .
C41 C42 C37 110.7(2) . .
N5 C43 C44 113.0(2) . .
N5 C43 C48 112.9(2) . .
C48 C43 C44 112.2(2) . .
C45 C44 C43 109.5(2) . .
C46 C45 C44 111.4(3) . .
C45 C46 C47 111.4(3) . .
C46 C47 C48 111.1(3) . .
C43 C48 C47 110.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 La1 4.1864(3) 3_666
La1 O1 2.4354(19) .
La1 O1 2.4591(18) 3_666
La1 O2 2.4976(19) 3_666
La1 O3 2.6621(19) .
La1 O4 2.5037(18) .
La1 O5 2.706(2) .
La1 O6 2.637(2) .
La1 N1 2.742(2) .
La1 N2 2.809(2) .
La1 N3 2.955(2) .
O1 C2 1.338(3) .
O2 C3 1.316(3) .
O3 C22 1.239(3) .
O4 C36 1.237(3) .
O5 N6 1.251(3) .
O6 N6 1.268(3) .
O7 N6 1.239(3) .
N1 C1 1.353(4) .
N1 C13 1.345(3) .
N2 C14 1.283(4) .
N2 C15 1.410(4) .
N3 C20 1.450(3) .
N3 C21 1.486(3) .
N3 C35 1.491(4) .
N4 C22 1.350(3) .
N4 C23 1.476(4) .
N4 C29 1.534(12) .
N4 C29' 1.449(8) .
N5 C36 1.343(3) .
N5 C37 1.486(3) .
N5 C43 1.494(3) .
C1 C2 1.427(4) .
C1 C10 1.429(4) .
C2 C3 1.387(4) .
C3 C4 1.455(4) .
C4 C5 1.418(4) .
C4 C9 1.424(4) .
C5 C6 1.362(5) .
C6 C7 1.393(5) .
C7 C8 1.368(5) .
C8 C9 1.406(4) .
C9 C10 1.449(4) .
C10 C11 1.404(4) .
C11 C12 1.379(4) .
C12 C13 1.398(4) .
C13 C14 1.466(4) .
C15 C16 1.401(4) .
C15 C20 1.410(4) .
C16 C17 1.380(5) .
C17 C18 1.375(5) .
C18 C19 1.388(4) .
C19 C20 1.394(4) .
C21 C22 1.530(4) .
C23 C24 1.536(4) .
C23 C28 1.527(4) .
C24 C25 1.533(5) .
C25 C26 1.534(5) .
C26 C27 1.510(5) .
C27 C28 1.534(4) .
C29 C30 1.5379 .
C29 C34 1.5375 .
C30 C31 1.5425 .
C31 C32 1.5385 .
C32 C33 1.5384 .
C33 C34 1.5426 .
C29' C30' 1.5377 .
C29' C34' 1.5377 .
C30' C31' 1.5424 .
C31' C32' 1.5381 .
C32' C33' 1.5383 .
C33' C34' 1.5423 .
C35 C36 1.540(4) .
C37 C38 1.536(4) .
C37 C42 1.544(4) .
C38 C39 1.527(4) .
C39 C40 1.521(4) .
C40 C41 1.533(4) .
C41 C42 1.527(4) .
C43 C44 1.535(4) .
C43 C48 1.533(4) .
C44 C45 1.532(4) .
C45 C46 1.519(5) .
C46 C47 1.520(5) .
C47 C48 1.534(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
_platon_squeeze_void_content
1 0.000 0.000 0.500 529 180 ' '
2 0.500 0.500 1.000 529 180 ' '
