#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:44:29 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060041.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_7060041
loop_
_publ_author_name
'Zhang, Yingjie'
'Liu, Ming'
'Karatchevtseva, Inna'
'Price, Jason R.'
'Tao, Zhu'
'Wei, Gang'
_publ_section_title
;
 Yttrium and lanthanide (Ln = La and Gd) complexes with cucurbit[10]uril:
 crystals transforming from supramolecular frameworks to coordination
 nanotubes
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18208
_journal_page_last               18215
_journal_paper_doi               10.1039/D0NJ03962D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C60 H60 La4.13 N40 O48, 10(Cl)'
_chemical_formula_sum            'C60 H60 Cl10 La4.12 N40 O48'
_chemical_formula_weight         3036.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   37.033(7)
_cell_length_b                   10.727(2)
_cell_length_c                   22.432(5)
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      1.109
_cell_volume                     7292(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71078
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48495
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.109
_diffrn_source                   'Australian Synchrotron MX2'
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4528
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1466 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.6066.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       prism
_exptl_crystal_F_000             2978
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.033
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1055P)²+38.1970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.1958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6821
_reflns_number_total             7571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03962d2.cif
_cod_data_source_block           c2bym_sq
_cod_depositor_comments
'Adding full bibliography for 7060040--7060043.cif.'
_cod_original_cell_volume        7293(3)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7060041
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: La3(0.03125)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16),
 C19(H19), C20(H20)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C9(H9A,H9B), C13(H13A,H13B), C17(H17A,H17B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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 0.41419(2) 0.5000 0.63226(2) 0.04511(16) Uani 1 2 d S T P . .
La2 La 0.35541(2) 0.5000 0.26617(3) 0.04800(17) Uani 1 2 d S T P . .
La3 La 0.3541(3) 0.5000 0.4335(4) 0.0510(18) Uani 0.0625 2 d S T P . .
O1 O 0.39191(13) 0.2848(3) 0.6430(2) 0.0470(8) Uani 1 1 d . . . . .
O1W O 0.3509(2) 0.5000 0.6478(4) 0.0617(15) Uani 1 2 d S T P . .
O2 O 0.32671(13) 0.2850(3) 0.41268(19) 0.0463(8) Uani 1 1 d . . . . .
O2W O 0.4483(2) 0.5000 0.7685(3) 0.0639(16) Uani 1 2 d S T P . .
O3 O 0.32508(15) 0.2875(3) 0.2284(2) 0.0521(9) Uani 1 1 d . . . . .
O3W O 0.48372(16) 0.6383(5) 0.6966(3) 0.0760(13) Uani 1 1 d . . . . .
O4 O 0.39094(14) 0.2835(3) 0.1235(2) 0.0511(9) Uani 1 1 d . . . . .
O4W O 0.3432(2) 0.5000 0.5073(3) 0.077(2) Uani 1 2 d S T P . .
O5 O 0.49586(13) 0.2831(3) 0.1661(2) 0.0538(9) Uani 1 1 d . . . . .
O5W O 0.4193(2) 0.3645(6) 0.5431(3) 0.098(2) Uani 1 1 d . . . . .
O6W O 0.3095(2) 0.5000 0.3178(4) 0.0682(17) Uani 1 2 d S T P . .
O7W O 0.2731(2) 0.5000 0.1588(3) 0.0667(17) Uani 1 2 d S T P . .
O8W O 0.3524(4) 0.5000 0.1528(5) 0.101(3) Uani 1 2 d S T P . .
O9W O 0.4149(3) 0.6397(7) 0.2751(5) 0.126(3) Uani 1 1 d . . . . .
O10W O 0.39229(19) 0.6373(5) 0.3807(3) 0.0789(14) Uani 1 1 d . . . . .
N1 N 0.39448(13) 0.1140(3) 0.7062(2) 0.0367(8) Uani 1 1 d . . . . .
N2 N 0.34795(13) 0.1130(3) 0.5858(2) 0.0369(8) Uani 1 1 d . . . . .
N3 N 0.31059(14) 0.1137(3) 0.4557(2) 0.0392(9) Uani 1 1 d . . . . .
N4 N 0.28987(14) 0.1134(3) 0.3407(2) 0.0385(9) Uani 1 1 d . . . . .
N5 N 0.29024(14) 0.1135(3) 0.2335(2) 0.0391(9) Uani 1 1 d . . . . .
N6 N 0.31048(15) 0.1137(4) 0.1575(2) 0.0421(9) Uani 1 1 d . . . . .
N7 N 0.34595(14) 0.1135(4) 0.0949(2) 0.0413(9) Uani 1 1 d . . . . .
N8 N 0.39121(13) 0.1136(3) 0.0606(2) 0.0386(8) Uani 1 1 d . . . . .
N9 N 0.46514(13) 0.1136(4) 0.0911(2) 0.0387(9) Uani 1 1 d . . . . .
N10 N 0.53697(13) 0.1127(4) 0.1738(2) 0.0420(9) Uani 1 1 d . . . . .
C1 C 0.42002(16) 0.1685(4) 0.7783(2) 0.0430(11) Uani 1 1 d . . . . .
H1A H 0.4236 0.2569 0.7741 0.052 Uiso 1 1 calc R . . . .
H1B H 0.4038 0.1596 0.7999 0.052 Uiso 1 1 calc R . . . .
C2 C 0.37917(16) 0.1806(4) 0.6449(3) 0.0381(10) Uani 1 1 d . . . . .
C3 C 0.3694(2) 0.0000 0.6921(3) 0.0342(13) Uani 1 2 d S T P . .
H3 H 0.3538 0.0000 0.7156 0.041 Uiso 1 2 calc RS T P . .
C4 C 0.3372(2) 0.0000 0.6074(3) 0.0359(13) Uani 1 2 d S T P . .
H4 H 0.3063 0.0000 0.5912 0.043 Uiso 1 2 calc RS T P . .
C5 C 0.31527(18) 0.1733(4) 0.5176(2) 0.0416(11) Uani 1 1 d . . . . .
H5A H 0.2870 0.1722 0.5111 0.050 Uiso 1 1 calc R . . . .
H5B H 0.3236 0.2597 0.5196 0.050 Uiso 1 1 calc R . . . .
C6 C 0.31062(17) 0.1806(4) 0.4040(2) 0.0389(10) Uani 1 1 d . . . . .
C7 C 0.2851(2) 0.0000 0.4262(4) 0.0386(14) Uani 1 2 d S T P . .
H7 H 0.2598 0.0000 0.4292 0.046 Uiso 1 2 calc RS T P . .
C8 C 0.2702(2) 0.0000 0.3450(3) 0.0376(14) Uani 1 2 d S T P . .
H8 H 0.2380 0.0000 0.3104 0.045 Uiso 1 2 calc RS T P . .
C9 C 0.27363(18) 0.1718(4) 0.2715(3) 0.0425(11) Uani 1 1 d . . . . .
H9A H 0.2821 0.2590 0.2796 0.051 Uiso 1 1 calc R . . . .
H9B H 0.2417 0.1681 0.2410 0.051 Uiso 1 1 calc R . . . .
C10 C 0.31003(18) 0.1804(4) 0.2081(3) 0.0423(11) Uani 1 1 d . . . . .
C11 C 0.2710(3) 0.0000 0.1921(4) 0.0377(14) Uani 1 2 d S T P . .
H11 H 0.2388 0.0000 0.1659 0.045 Uiso 1 2 calc RS T P . .
C12 C 0.2847(3) 0.0000 0.1390(4) 0.0393(15) Uani 1 2 d S T P . .
H12 H 0.2591 0.0000 0.0880 0.047 Uiso 1 2 calc RS T P . .
C13 C 0.31423(18) 0.1744(4) 0.1032(3) 0.0431(11) Uani 1 1 d . . . . .
H13A H 0.2856 0.1743 0.0567 0.052 Uiso 1 1 calc R . . . .
H13B H 0.3230 0.2605 0.1174 0.052 Uiso 1 1 calc R . . . .
C14 C 0.37729(17) 0.1810(5) 0.0957(3) 0.0434(11) Uani 1 1 d . . . . .
C15 C 0.3345(2) 0.0000 0.0521(4) 0.0362(13) Uani 1 2 d S T P . .
H15 H 0.3036 0.0000 0.0101 0.043 Uiso 1 2 calc RS T P . .
C16 C 0.3661(2) 0.0000 0.0287(4) 0.0355(13) Uani 1 2 d S T P . .
H16 H 0.3501 0.0000 -0.0244 0.043 Uiso 1 2 calc RS T P . .
C17 C 0.42106(15) 0.1626(4) 0.0451(3) 0.0390(10) Uani 1 1 d . . . . .
H17A H 0.4223 0.2525 0.0504 0.047 Uiso 1 1 calc R . . . .
H17B H 0.4095 0.1443 -0.0053 0.047 Uiso 1 1 calc R . . . .
C18 C 0.49908(16) 0.1802(4) 0.1459(3) 0.0414(10) Uani 1 1 d . . . . .
C19 C 0.4791(2) 0.0000 0.0748(4) 0.0371(13) Uani 1 2 d S T P . .
H19 H 0.4719 0.0000 0.0254 0.045 Uiso 1 2 calc RS T P . .
C20 C 0.5299(2) 0.0000 0.1345(4) 0.0382(14) Uani 1 2 d S T P . .
H20 H 0.5465 0.0000 0.1127 0.046 Uiso 1 2 calc RS T P . .
Cl1 Cl 0.20326(6) 0.22256(16) 0.34992(10) 0.0663(4) Uani 1 1 d . . . . .
Cl2 Cl 0.13453(9) 0.5000 0.14209(14) 0.0702(6) Uani 1 2 d S T P . .
Cl3 Cl 0.21282(6) 0.25730(18) 0.07336(10) 0.0754(5) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 La3 96.52(10) 6_565 . ?
O1 La1 La3 96.52(10) . . ?
O1 La1 O1 133.86(18) . 6_565 ?
O1 La1 O1W 67.03(9) . . ?
O1 La1 O1W 67.03(9) 6_565 . ?
O1 La1 O2W 81.30(10) 6_565 . ?
O1 La1 O2W 81.31(10) . . ?
O1 La1 O3W 72.22(16) . 6_565 ?
O1 La1 O3W 138.91(16) 6_565 6_565 ?
O1 La1 O3W 72.22(16) 6_565 . ?
O1 La1 O3W 138.91(15) . . ?
O1 La1 O4W 85.17(11) 6_565 . ?
O1 La1 O4W 85.17(11) . . ?
O1 La1 O5W 74.25(19) . . ?
O1 La1 O5W 74.26(19) 6_565 6_565 ?
O1 La1 O5W 140.51(15) 6_565 . ?
O1 La1 O5W 140.50(15) . 6_565 ?
O1W La1 La3 101.7(2) . . ?
O1W La1 O3W 128.48(16) . . ?
O1W La1 O3W 128.48(16) . 6_565 ?
O1W La1 O5W 126.1(2) . . ?
O1W La1 O5W 126.1(2) . 6_565 ?
O2W La1 La3 174.1(2) . . ?
O2W La1 O1W 72.5(2) . . ?
O2W La1 O3W 71.43(18) . . ?
O2W La1 O3W 71.43(18) . 6_565 ?
O2W La1 O5W 136.61(15) . 6_565 ?
O2W La1 O5W 136.61(15) . . ?
O3W La1 La3 113.18(17) 6_565 . ?
O3W La1 La3 113.18(17) . . ?
O3W La1 O3W 70.3(3) 6_565 . ?
O4W La1 La3 29.2(2) . . ?
O4W La1 O1W 72.4(2) . . ?
O4W La1 O2W 144.9(2) . . ?
O4W La1 O3W 133.93(16) . 6_565 ?
O4W La1 O3W 133.93(16) . . ?
O4W La1 O5W 68.21(19) . . ?
O4W La1 O5W 68.21(19) . 6_565 ?
O5W La1 La3 46.90(15) . . ?
O5W La1 La3 46.90(15) 6_565 . ?
O5W La1 O3W 105.4(2) . . ?
O5W La1 O3W 67.22(18) 6_565 . ?
O5W La1 O3W 105.4(2) 6_565 6_565 ?
O5W La1 O3W 67.22(17) . 6_565 ?
O5W La1 O5W 69.1(3) 6_565 . ?
O3 La2 La3 94.49(10) 6_565 . ?
O3 La2 La3 94.49(10) . . ?
O3 La2 O3 135.1(2) 6_565 . ?
O3 La2 O6W 82.27(11) . . ?
O3 La2 O6W 82.27(11) 6_565 . ?
O3 La2 O7W 67.58(10) . . ?
O3 La2 O7W 67.58(10) 6_565 . ?
O3 La2 O8W 84.51(13) 6_565 . ?
O3 La2 O8W 84.51(13) . . ?
O3 La2 O9W 139.86(19) 6_565 6_565 ?
O3 La2 O9W 71.9(2) . 6_565 ?
O3 La2 O9W 139.86(19) . . ?
O3 La2 O9W 71.9(2) 6_565 . ?
O3 La2 O10W 138.50(15) 6_565 6_565 ?
O3 La2 O10W 138.50(15) . . ?
O3 La2 O10W 71.90(16) 6_565 . ?
O3 La2 O10W 71.90(16) . 6_565 ?
O6W La2 La3 32.5(2) . . ?
O6W La2 O7W 71.7(2) . . ?
O6W La2 O9W 136.82(18) . . ?
O6W La2 O9W 136.82(18) . 6_565 ?
O6W La2 O10W 69.84(18) . . ?
O6W La2 O10W 69.85(18) . 6_565 ?
O7W La2 La3 104.2(2) . . ?
O8W La2 La3 177.3(3) . . ?
O8W La2 O6W 144.8(3) . . ?
O8W La2 O7W 73.2(3) . . ?
O8W La2 O9W 67.1(3) . . ?
O8W La2 O9W 67.1(3) . 6_565 ?
O8W La2 O10W 135.22(19) . 6_565 ?
O8W La2 O10W 135.22(19) . . ?
O9W La2 La3 114.9(2) 6_565 . ?
O9W La2 La3 114.9(2) . . ?
O9W La2 O7W 124.9(3) 6_565 . ?
O9W La2 O7W 124.9(3) . . ?
O9W La2 O9W 71.1(4) . 6_565 ?
O10W La2 La3 46.37(15) . . ?
O10W La2 La3 46.38(15) 6_565 . ?
O10W La2 O7W 126.69(18) . . ?
O10W La2 O7W 126.69(18) 6_565 . ?
O10W La2 O9W 108.4(3) . 6_565 ?
O10W La2 O9W 69.5(2) 6_565 6_565 ?
O10W La2 O9W 69.5(2) . . ?
O10W La2 O9W 108.4(3) 6_565 . ?
O10W La2 O10W 69.9(2) 6_565 . ?
La1 La3 La2 149.6(3) . . ?
O2 La3 La1 97.29(18) . . ?
O2 La3 La1 97.29(18) 6_565 . ?
O2 La3 La2 92.92(18) 6_565 . ?
O2 La3 La2 92.93(18) . . ?
O2 La3 O2 140.0(4) 6_565 . ?
O2 La3 O5W 137.8(3) 6_565 . ?
O2 La3 O5W 73.7(2) . . ?
O2 La3 O5W 73.7(2) 6_565 6_565 ?
O2 La3 O5W 137.8(3) . 6_565 ?
O2 La3 O10W 70.85(18) . 6_565 ?
O2 La3 O10W 133.1(3) . . ?
O2 La3 O10W 133.1(3) 6_565 6_565 ?
O2 La3 O10W 70.84(18) 6_565 . ?
O4W La3 La1 39.7(3) . . ?
O4W La3 La2 170.6(4) . . ?
O4W La3 O2 84.0(2) . . ?
O4W La3 O2 84.0(2) . 6_565 ?
O4W La3 O5W 74.5(3) . 6_565 ?
O4W La3 O5W 74.5(3) . . ?
O4W La3 O6W 130.6(5) . . ?
O4W La3 O10W 142.3(2) . . ?
O4W La3 O10W 142.3(2) . 6_565 ?
O5W La3 La1 44.40(15) 6_565 . ?
O5W La3 La1 44.40(15) . . ?
O5W La3 La2 113.2(3) 6_565 . ?
O5W La3 La2 113.2(3) . . ?
O5W La3 O5W 65.8(4) 6_565 . ?
O5W La3 O10W 71.8(2) . 6_565 ?
O5W La3 O10W 105.8(4) 6_565 6_565 ?
O5W La3 O10W 71.8(2) 6_565 . ?
O5W La3 O10W 105.8(4) . . ?
O6W La3 La1 170.4(4) . . ?
O6W La3 La2 40.0(2) . . ?
O6W La3 O2 79.7(2) . . ?
O6W La3 O2 79.7(2) . 6_565 ?
O6W La3 O5W 141.1(2) . . ?
O6W La3 O5W 141.1(2) . 6_565 ?
O6W La3 O10W 72.9(3) . 6_565 ?
O6W La3 O10W 72.9(3) . . ?
O10W La3 La1 115.0(3) 6_565 . ?
O10W La3 La1 115.0(3) . . ?
O10W La3 La2 42.83(14) 6_565 . ?
O10W La3 La2 42.83(14) . . ?
O10W La3 O10W 65.1(3) . 6_565 ?
C2 O1 La1 176.8(4) . . ?
C6 O2 La3 174.4(4) . . ?
C10 O3 La2 178.4(4) . . ?
La3 O4W La1 111.0(4) . . ?
La1 O5W La3 88.7(2) . . ?
La3 O6W La2 107.5(4) . . ?
La2 O10W La3 90.8(2) . . ?
C1 N1 C3 120.6(4) . . ?
C2 N1 C1 123.1(4) . . ?
C2 N1 C3 112.3(4) . . ?
C2 N2 C4 111.4(4) . . ?
C2 N2 C5 121.1(4) . . ?
C4 N2 C5 120.3(4) . . ?
C5 N3 C7 119.9(4) . . ?
C6 N3 C5 121.7(4) . . ?
C6 N3 C7 111.9(4) . . ?
C6 N4 C8 112.0(4) . . ?
C6 N4 C9 121.7(4) . . ?
C9 N4 C8 121.4(4) . . ?
C10 N5 C9 122.1(4) . . ?
C10 N5 C11 111.0(4) . . ?
C11 N5 C9 121.5(5) . . ?
C10 N6 C12 111.3(4) . . ?
C10 N6 C13 121.2(4) . . ?
C12 N6 C13 119.8(4) . . ?
C13 N7 C15 120.9(5) . . ?
C14 N7 C13 120.5(4) . . ?
C14 N7 C15 112.1(4) . . ?
C14 N8 C16 112.4(4) . . ?
C14 N8 C17 122.9(4) . . ?
C17 N8 C16 123.7(4) . . ?
C17 N9 C19 123.2(4) . . ?
C18 N9 C17 122.6(4) . . ?
C18 N9 C19 113.1(4) . . ?
C18 N10 C1 121.6(4) . 2_656 ?
C18 N10 C20 112.9(4) . . ?
C20 N10 C1 122.8(5) . 2_656 ?
N10 C1 N1 113.4(4) 2_656 . ?
O1 C2 N1 125.0(4) . . ?
O1 C2 N2 125.6(4) . . ?
N1 C2 N2 109.4(4) . . ?
N1 C3 N1 114.2(5) 6 . ?
N1 C3 C4 102.3(3) . . ?
N1 C3 C4 102.3(3) 6 . ?
N2 C4 N2 114.2(5) 6 . ?
N2 C4 C3 104.0(4) . . ?
N2 C4 C3 104.0(3) 6 . ?
N3 C5 N2 112.6(4) . . ?
O2 C6 N3 125.5(4) . . ?
O2 C6 N4 125.1(4) . . ?
N3 C6 N4 109.4(4) . . ?
N3 C7 N3 114.8(6) . 6 ?
N3 C7 C8 103.5(4) . . ?
N3 C7 C8 103.5(4) 6 . ?
N4 C8 N4 114.1(6) 6 . ?
N4 C8 C7 102.9(4) 6 . ?
N4 C8 C7 102.9(4) . . ?
N4 C9 N5 112.9(4) . . ?
O3 C10 N5 124.6(4) . . ?
O3 C10 N6 125.4(5) . . ?
N6 C10 N5 110.0(4) . . ?
N5 C11 N5 114.6(6) 6 . ?
N5 C11 C12 103.7(4) 6 . ?
N5 C11 C12 103.7(4) . . ?
N6 C12 N6 114.0(6) 6 . ?
N6 C12 C11 103.4(4) 6 . ?
N6 C12 C11 103.4(4) . . ?
N7 C13 N6 112.4(4) . . ?
O4 C14 N7 125.8(5) . . ?
O4 C14 N8 126.0(5) . . ?
N7 C14 N8 108.2(4) . . ?
N7 C15 N7 113.6(5) . 6 ?
N7 C15 C16 103.7(4) 6 . ?
N7 C15 C16 103.7(4) . . ?
N8 C16 N8 114.6(5) 6 . ?
N8 C16 C15 103.4(4) 6 . ?
N8 C16 C15 103.4(4) . . ?
N8 C17 N9 113.9(4) . . ?
O5 C18 N9 125.2(5) . . ?
O5 C18 N10 126.8(5) . . ?
N9 C18 N10 108.0(4) . . ?
N9 C19 N9 114.2(6) 6 . ?
N9 C19 C20 102.3(4) 6 . ?
N9 C19 C20 102.3(4) . . ?
N10 C20 N10 115.6(6) . 6 ?
N10 C20 C19 103.4(4) 6 . ?
N10 C20 C19 103.4(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 La3 3.665(7) . ?
La1 O1 2.509(3) . ?
La1 O1 2.509(3) 6_565 ?
La1 O1W 2.559(6) . ?
La1 O2W 2.550(6) . ?
La1 O3W 2.577(5) 6_565 ?
La1 O3W 2.577(5) . ?
La1 O4W 2.510(6) . ?
La1 O5W 2.565(5) 6_565 ?
La1 O5W 2.565(5) . ?
La2 La3 3.781(7) . ?
La2 O3 2.466(4) . ?
La2 O3 2.466(4) 6_565 ?
La2 O6W 2.549(6) . ?
La2 O7W 2.579(7) . ?
La2 O8W 2.481(8) . ?
La2 O9W 2.576(6) . ?
La2 O9W 2.576(6) 6_565 ?
La2 O10W 2.570(5) 6_565 ?
La2 O10W 2.570(5) . ?
La3 O2 2.454(5) . ?
La3 O2 2.454(4) 6_565 ?
La3 O4W 1.918(10) . ?
La3 O5W 2.677(9) 6_565 ?
La3 O5W 2.677(8) . ?
La3 O6W 2.129(10) . ?
La3 O10W 2.737(9) 6_565 ?
La3 O10W 2.737(9) . ?
O1 C2 1.223(6) . ?
O2 C6 1.231(6) . ?
O3 C10 1.243(6) . ?
O4 C14 1.221(6) . ?
O5 C18 1.224(6) . ?
N1 C1 1.447(6) . ?
N1 C2 1.353(6) . ?
N1 C3 1.456(5) . ?
N2 C2 1.363(6) . ?
N2 C4 1.444(5) . ?
N2 C5 1.449(6) . ?
N3 C5 1.445(6) . ?
N3 C6 1.364(6) . ?
N3 C7 1.448(5) . ?
N4 C6 1.368(6) . ?
N4 C8 1.450(5) . ?
N4 C9 1.446(6) . ?
N5 C9 1.448(6) . ?
N5 C10 1.364(6) . ?
N5 C11 1.447(5) . ?
N6 C10 1.349(6) . ?
N6 C12 1.454(6) . ?
N6 C13 1.457(6) . ?
N7 C13 1.447(6) . ?
N7 C14 1.360(7) . ?
N7 C15 1.455(5) . ?
N8 C14 1.370(6) . ?
N8 C16 1.448(5) . ?
N8 C17 1.435(6) . ?
N9 C17 1.439(6) . ?
N9 C18 1.351(6) . ?
N9 C19 1.451(5) . ?
N10 C1 1.443(6) 2_656 ?
N10 C18 1.369(6) . ?
N10 C20 1.430(5) . ?
C1 N10 1.443(6) 2_656 ?
C3 N1 1.456(5) 6 ?
C3 C4 1.558(8) . ?
C4 N2 1.444(5) 6 ?
C7 N3 1.448(5) 6 ?
C7 C8 1.569(9) . ?
C8 N4 1.450(5) 6 ?
C11 N5 1.447(5) 6 ?
C11 C12 1.541(9) . ?
C12 N6 1.454(6) 6 ?
C15 N7 1.455(5) 6 ?
C15 C16 1.532(10) . ?
C16 N8 1.448(5) 6 ?
C19 N9 1.451(5) 6 ?
C19 C20 1.560(9) . ?
C20 N10 1.430(5) 6 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.228 0.000 666.0 252.9 ?
2 0.000 -0.178 0.500 612.8 200.8 ?
3 0.500 -0.616 0.000 666.0 252.9 ?
4 0.500 -0.554 0.500 612.8 200.8 ?
