#------------------------------------------------------------------------------
#$Date: 2023-08-04 01:49:48 +0300 (Fri, 04 Aug 2023) $
#$Revision: 285440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713652.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_7713652
loop_
_publ_author_name
'Ding, Shunan'
'Zhou, Qi'
'Ren, Guojian'
'Yang, Yonghang'
'Wang, Cong'
'che, guang'
'Li, Meiling'
'He, Danfeng'
'Pan, Qinhe'
_publ_section_title
;
 Single-phase white fluorescence and antibiotic detection of lanthanide
 metal-organic framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01830J
_journal_year                    2023
_chemical_formula_moiety         'C21 H16 La N O8, 3(H2 O), C3 H7 N O'
_chemical_formula_sum            'C24 H29 La N2 O12'
_chemical_formula_weight         676.40
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-12 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3685(3)
_cell_length_b                   12.8587(4)
_cell_length_c                   24.1274(7)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      75.033
_cell_measurement_theta_min      3.901
_cell_volume                     2889.66(15)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20078
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.059
_diffrn_reflns_theta_max         65.059
_diffrn_reflns_theta_min         3.900
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.970
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0091
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.1044.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0669
_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)+(0.1396P)²+1.8500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4501
_reflns_number_total             4910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01830j2.cif
_cod_data_source_block           HNU-84
_cod_database_code               7713652
_shelx_shelxl_version_number     2018/3
_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_max   0.381
_shelx_estimated_absorpt_t_min   0.328
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 La01-H00C \\sim La01-H00D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O00F) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C011)
\\sim Ueq, Uanis(C013) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O00A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(O00A) \\sim Ueq, Uanis(O009) \\sim Ueq, Uanis(O007)
\\sim Ueq, Uanis(O006) \\sim Ueq, Uanis(O00F) \\sim Ueq: with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(O002) = Uanis(O003) = Uanis(O004) = Uanis(O005) = Uanis(O006) =
Uanis(O007) = Uanis(O008) = Uanis(O009) = Uanis(O00F) = Uanis(O1) = Uanis(O12)
4.a Free rotating group:
 O007(H00C,H00D), O00A(H00E,H00F), O1(H1A,H1B), O12(H12A,H12B)
4.b Rotating group:
 O006(H00A,H00B)
4.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011)
4.d Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C013(H01D,H01E,H01F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
La01 La 0.26324(3) 0.52093(2) 0.47979(2) 0.0418(2) Uani 1 1 d D . . . .
O002 O 0.4580(5) 1.3958(4) 0.52060(18) 0.0574(4) Uani 1 1 d . . . . .
O003 O 0.1488(5) 1.0939(4) 0.92214(18) 0.0574(4) Uani 1 1 d . . . . .
O004 O 0.0739(5) 0.6407(4) 0.49533(18) 0.0574(4) Uani 1 1 d . . . . .
O005 O -0.1147(5) 0.6311(4) 0.54319(18) 0.0574(4) Uani 1 1 d . . . . .
O006 O 0.0860(5) 0.5580(4) 0.38831(19) 0.0574(4) Uani 1 1 d . U . . .
H00A H -0.004302 0.547295 0.394874 0.086 Uiso 1 1 d R U . . .
H00B H 0.099909 0.511769 0.362164 0.086 Uiso 1 1 d R U . . .
O007 O 0.3706(5) 0.4487(4) 0.39623(19) 0.0574(4) Uani 1 1 d G U . . .
H00C H 0.444981 0.408023 0.396535 0.086 Uiso 1 1 d DG U . . .
H00D H 0.352205 0.467402 0.361554 0.086 Uiso 1 1 d DG U . . .
O008 O 0.3177(6) 0.9735(3) 0.9240(2) 0.0574(4) Uani 1 1 d . . . . .
O009 O 0.6454(5) 1.3152(4) 0.56236(18) 0.0574(4) Uani 1 1 d . U . . .
O00A O 0.8566(6) 1.2239(5) 0.6379(2) 0.0736(13) Uani 1 1 d G U . . .
H00E H 0.816713 1.208617 0.604626 0.110 Uiso 1 1 d G U . . .
H00F H 0.859189 1.291480 0.638502 0.110 Uiso 1 1 d G U . . .
N00C N 0.1839(6) 1.0317(4) 0.6601(2) 0.0486(12) Uani 1 1 d . . . . .
C00D C 0.2131(7) 1.0313(5) 0.8351(3) 0.0478(14) Uani 1 1 d . . . . .
C00E C 0.0008(6) 0.6725(5) 0.5329(2) 0.0456(12) Uani 1 1 d . . . . .
O00F O 0.3337(5) 0.0758(4) 0.2984(2) 0.0574(4) Uani 1 1 d . U . . .
C00G C 0.0509(6) 0.7646(5) 0.5664(2) 0.0476(12) Uani 1 1 d . . . . .
C00H C 0.1415(7) 0.9413(5) 0.6289(2) 0.0483(13) Uani 1 1 d . . . . .
C00I C 0.1597(7) 0.8278(5) 0.5503(2) 0.0499(13) Uani 1 1 d . . . . .
H00I H 0.204150 0.810723 0.517929 0.060 Uiso 1 1 calc R U . . .
C00J C 0.5112(6) 1.3262(5) 0.5537(2) 0.0454(12) Uani 1 1 d . . . . .
C00K C 0.2597(7) 1.1106(5) 0.6356(2) 0.0470(12) Uani 1 1 d . . . . .
N00L N 0.3354(9) 0.0721(6) 0.3926(3) 0.0783(19) Uani 1 1 d . . . . .
C00M C 0.0360(7) 0.8755(5) 0.6461(2) 0.0525(14) Uani 1 1 d . . . . .
H00M H -0.005631 0.890405 0.679426 0.063 Uiso 1 1 calc R U . . .
C00N C 0.2277(7) 1.0335(4) 0.8970(3) 0.0445(13) Uani 1 1 d . . . . .
C00O C -0.0076(7) 0.7896(5) 0.6151(2) 0.0506(13) Uani 1 1 d . . . . .
H00O H -0.079833 0.745984 0.627346 0.061 Uiso 1 1 calc R U . . .
C00P C 0.3937(7) 1.1417(5) 0.6609(2) 0.0532(14) Uani 1 1 d . . . . .
H00P H 0.430065 1.114001 0.696086 0.064 Uiso 1 1 calc R U . . .
C00Q C 0.4197(7) 1.2562(5) 0.5835(2) 0.0485(13) Uani 1 1 d . . . . .
C00R C 0.4736(7) 1.2134(5) 0.6344(2) 0.0530(14) Uani 1 1 d . . . . .
H00R H 0.565918 1.233348 0.651124 0.064 Uiso 1 1 calc R U . . .
C00S C 0.2558(7) 0.9440(5) 0.8072(2) 0.0496(13) Uani 1 1 d . . . . .
H00S H 0.293218 0.885276 0.827816 0.060 Uiso 1 1 calc R U . . .
C00U C 0.1572(7) 1.1164(5) 0.8045(2) 0.0528(13) Uani 1 1 d . . . . .
H00U H 0.127009 1.176621 0.822908 0.063 Uiso 1 1 calc R U . . .
C00V C 0.1903(8) 1.0287(5) 0.7201(3) 0.0476(14) Uani 1 1 d . . . . .
C00W C 0.2815(6) 1.2295(5) 0.5605(2) 0.0492(13) Uani 1 1 d . . . . .
H00W H 0.241786 1.260990 0.526672 0.059 Uiso 1 1 calc R U . . .
C00X C 0.2039(7) 0.9148(5) 0.5807(3) 0.0529(14) Uani 1 1 d . . . . .
H00X H 0.277585 0.957431 0.568763 0.063 Uiso 1 1 calc R U . . .
C00Y C 0.2442(7) 0.9421(5) 0.7498(3) 0.0497(13) Uani 1 1 d . . . . .
H00Y H 0.272813 0.882209 0.730760 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.2028(7) 1.1581(5) 0.5865(3) 0.0518(14) Uani 1 1 d . . . . .
H00Z H 0.108373 1.140987 0.570751 0.062 Uiso 1 1 calc R U . . .
C010 C 0.1463(7) 1.1121(5) 0.7472(2) 0.0505(13) Uani 1 1 d . . . . .
H010 H 0.106641 1.169725 0.726222 0.061 Uiso 1 1 calc R U . . .
C011 C 0.3072(12) 0.0339(8) 0.3415(5) 0.081(3) Uani 1 1 d . U . . .
H011 H 0.262020 -0.032292 0.338155 0.097 Uiso 1 1 calc R U . . .
C012 C 0.4012(12) 0.1737(9) 0.4036(4) 0.095(3) Uani 1 1 d . U . . .
H01A H 0.427756 0.203253 0.368660 0.143 Uiso 1 1 calc R U . . .
H01B H 0.487284 0.166276 0.430165 0.143 Uiso 1 1 calc R U . . .
H01C H 0.332755 0.220034 0.419229 0.143 Uiso 1 1 calc R U . . .
C013 C 0.2870(16) 0.0166(10) 0.4394(6) 0.108(4) Uani 1 1 d . U . . .
H01D H 0.242826 -0.049367 0.426363 0.162 Uiso 1 1 calc R U . . .
H01E H 0.216240 0.058879 0.456333 0.162 Uiso 1 1 calc R U . . .
H01F H 0.369050 0.002579 0.467117 0.162 Uiso 1 1 calc R U . . .
O1 O 0.2638(5) 0.2709(3) 0.24790(17) 0.0574(4) Uani 1 1 d G U . . .
H1A H 0.233142 0.208311 0.253362 0.086 Uiso 1 1 d G U . . .
H1B H 0.309586 0.265526 0.218516 0.086 Uiso 1 1 d G U . . .
O12 O 0.1928(5) 0.4518(4) 0.2978(2) 0.0574(4) Uani 1 1 d G . . . .
H12A H 0.186505 0.497432 0.271042 0.086 Uiso 1 1 d G U . . .
H12B H 0.231452 0.397570 0.283877 0.086 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O002 La01 O002 67.48(17) 1_545 3_676 ?
O002 La01 O003 74.48(15) 1_545 2_546 ?
O002 La01 O006 142.26(15) 1_545 . ?
O002 La01 O008 76.82(15) 1_545 2_546 ?
O002 La01 C00J 24.42(14) 3_676 3_676 ?
O002 La01 C00J 91.23(15) 1_545 3_676 ?
O002 La01 C00N 93.20(15) 3_676 2_546 ?
O002 La01 C00N 72.87(15) 1_545 2_546 ?
O003 La01 O002 70.30(14) 2_546 3_676 ?
O003 La01 O006 143.19(15) 2_546 . ?
O003 La01 C00J 81.24(15) 2_546 3_676 ?
O003 La01 C00N 25.27(16) 2_546 2_546 ?
O004 La01 O002 148.41(15) . 1_545 ?
O004 La01 O002 117.07(15) . 3_676 ?
O004 La01 O003 78.11(15) . 2_546 ?
O004 La01 O005 97.85(16) . 3_566 ?
O004 La01 O006 67.04(15) . . ?
O004 La01 O007 136.29(15) . . ?
O004 La01 O008 73.71(15) . 2_546 ?
O004 La01 O009 79.44(15) . 3_676 ?
O004 La01 C00J 99.89(16) . 3_676 ?
O004 La01 C00N 75.63(15) . 2_546 ?
O005 La01 O002 87.07(14) 3_566 1_545 ?
O005 La01 O002 144.28(15) 3_566 3_676 ?
O005 La01 O003 128.10(14) 3_566 2_546 ?
O005 La01 O006 70.32(15) 3_566 . ?
O005 La01 O007 77.83(16) 3_566 . ?
O005 La01 O008 78.43(15) 3_566 2_546 ?
O005 La01 O009 142.11(14) 3_566 3_676 ?
O005 La01 C00J 148.46(15) 3_566 3_676 ?
O005 La01 C00N 103.08(15) 3_566 2_546 ?
O006 La01 O002 115.13(14) . 3_676 ?
O006 La01 C00J 93.05(15) . 3_676 ?
O006 La01 C00N 140.32(16) . 2_546 ?
O007 La01 O002 75.29(15) . 1_545 ?
O007 La01 O002 71.87(14) . 3_676 ?
O007 La01 O003 138.26(15) . 2_546 ?
O007 La01 O006 70.73(15) . . ?
O007 La01 O008 143.98(16) . 2_546 ?
O007 La01 O009 78.71(16) . 3_676 ?
O007 La01 C00J 71.31(16) . 3_676 ?
O007 La01 C00N 148.04(16) . 2_546 ?
O008 La01 O002 116.89(15) 2_546 3_676 ?
O008 La01 O003 50.46(15) 2_546 2_546 ?
O008 La01 O006 124.68(16) 2_546 . ?
O008 La01 C00J 131.70(15) 2_546 3_676 ?
O008 La01 C00N 25.24(16) 2_546 2_546 ?
O009 La01 O002 47.88(14) 3_676 3_676 ?
O009 La01 O002 114.96(15) 3_676 1_545 ?
O009 La01 O003 88.70(14) 3_676 2_546 ?
O009 La01 O006 74.04(14) 3_676 . ?
O009 La01 O008 134.49(14) 3_676 2_546 ?
O009 La01 C00J 23.74(15) 3_676 3_676 ?
O009 La01 C00N 112.52(15) 3_676 2_546 ?
C00N La01 C00J 106.46(16) 2_546 3_676 ?
La01 O002 La01 112.52(17) 1_565 3_676 ?
C00J O002 La01 155.1(4) . 1_565 ?
C00J O002 La01 88.2(3) . 3_676 ?
C00N O003 La01 94.0(4) . 2_556 ?
C00E O004 La01 141.7(4) . . ?
C00E O005 La01 141.5(4) . 3_566 ?
La01 O006 H00A 110.3 . . ?
La01 O006 H00B 110.1 . . ?
H00A O006 H00B 103.8 . . ?
La01 O007 H00C 127.0 . . ?
La01 O007 H00D 127.7 . . ?
H00C O007 H00D 104.5 . . ?
C00N O008 La01 94.3(4) . 2_556 ?
C00J O009 La01 102.4(4) . 3_676 ?
H00E O00A H00F 104.4 . . ?
C00H N00C C00V 119.4(5) . . ?
C00K N00C C00H 119.5(5) . . ?
C00K N00C C00V 118.3(5) . . ?
C00S C00D C00N 120.1(6) . . ?
C00S C00D C00U 119.4(6) . . ?
C00U C00D C00N 120.5(6) . . ?
O004 C00E C00G 119.1(5) . . ?
O005 C00E O004 123.4(6) . . ?
O005 C00E C00G 117.5(5) . . ?
C00I C00G C00E 120.9(5) . . ?
C00O C00G C00E 121.1(5) . . ?
C00O C00G C00I 118.0(6) . . ?
C00M C00H N00C 120.3(5) . . ?
C00M C00H C00X 118.1(6) . . ?
C00X C00H N00C 121.6(6) . . ?
C00G C00I H00I 119.5 . . ?
C00X C00I C00G 120.9(5) . . ?
C00X C00I H00I 119.5 . . ?
O002 C00J La01 67.4(3) . 3_676 ?
O002 C00J C00Q 121.8(5) . . ?
O009 C00J La01 53.9(3) . 3_676 ?
O009 C00J O002 120.2(5) . . ?
O009 C00J C00Q 118.0(5) . . ?
C00Q C00J La01 166.2(4) . 3_676 ?
C00P C00K N00C 119.7(5) . . ?
C00Z C00K N00C 120.8(6) . . ?
C00Z C00K C00P 119.5(6) . . ?
C011 N00L C012 122.6(8) . . ?
C011 N00L C013 119.5(9) . . ?
C013 N00L C012 117.6(8) . . ?
C00H C00M H00M 119.9 . . ?
C00O C00M C00H 120.3(6) . . ?
C00O C00M H00M 119.9 . . ?
O003 C00N La01 60.7(3) . 2_556 ?
O003 C00N C00D 119.7(6) . . ?
O008 C00N La01 60.5(3) . 2_556 ?
O008 C00N O003 121.0(6) . . ?
O008 C00N C00D 119.3(6) . . ?
C00D C00N La01 174.5(4) . 2_556 ?
C00G C00O H00O 119.1 . . ?
C00M C00O C00G 121.8(6) . . ?
C00M C00O H00O 119.1 . . ?
C00K C00P H00P 120.2 . . ?
C00R C00P C00K 119.7(6) . . ?
C00R C00P H00P 120.2 . . ?
C00R C00Q C00J 119.7(5) . . ?
C00R C00Q C00W 119.2(6) . . ?
C00W C00Q C00J 121.1(5) . . ?
C00P C00R C00Q 120.5(6) . . ?
C00P C00R H00R 119.7 . . ?
C00Q C00R H00R 119.7 . . ?
C00D C00S H00S 119.8 . . ?
C00Y C00S C00D 120.4(6) . . ?
C00Y C00S H00S 119.8 . . ?
C00D C00U H00U 120.5 . . ?
C010 C00U C00D 118.9(6) . . ?
C010 C00U H00U 120.5 . . ?
C00Y C00V N00C 120.9(6) . . ?
C010 C00V N00C 119.1(6) . . ?
C010 C00V C00Y 120.1(6) . . ?
C00Q C00W H00W 119.9 . . ?
C00Z C00W C00Q 120.2(5) . . ?
C00Z C00W H00W 119.9 . . ?
C00H C00X H00X 119.6 . . ?
C00I C00X C00H 120.8(6) . . ?
C00I C00X H00X 119.6 . . ?
C00S C00Y C00V 119.3(6) . . ?
C00S C00Y H00Y 120.3 . . ?
C00V C00Y H00Y 120.3 . . ?
C00K C00Z H00Z 119.7 . . ?
C00W C00Z C00K 120.6(6) . . ?
C00W C00Z H00Z 119.7 . . ?
C00U C010 H010 119.1 . . ?
C00V C010 C00U 121.9(6) . . ?
C00V C010 H010 119.1 . . ?
O00F C011 N00L 126.2(9) . . ?
O00F C011 H011 116.9 . . ?
N00L C011 H011 116.9 . . ?
N00L C012 H01A 109.5 . . ?
N00L C012 H01B 109.5 . . ?
N00L C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
N00L C013 H01D 109.5 . . ?
N00L C013 H01E 109.5 . . ?
N00L C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
H1A O1 H1B 104.4 . . ?
H12A O12 H12B 104.6 . . ?
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
La01 O002 2.550(5) 1_545 ?
La01 O002 2.823(5) 3_676 ?
La01 O003 2.596(4) 2_546 ?
La01 O004 2.409(5) . ?
La01 O005 2.429(5) 3_566 ?
La01 O006 2.658(5) . ?
La01 O007 2.525(5) . ?
La01 O008 2.591(5) 2_546 ?
La01 O009 2.529(5) 3_676 ?
La01 C00J 3.057(6) 3_676 ?
La01 C00N 2.969(6) 2_546 ?
O002 C00J 1.265(7) . ?
O003 C00N 1.271(8) . ?
O004 C00E 1.263(7) . ?
O005 C00E 1.254(8) . ?
O006 H00A 0.8878 . ?
O006 H00B 0.8865 . ?
O007 H00C 0.8704 . ?
O007 H00D 0.8698 . ?
O008 C00N 1.270(8) . ?
O009 C00J 1.260(7) . ?
O00A H00E 0.8709 . ?
O00A H00F 0.8699 . ?
N00C C00H 1.418(8) . ?
N00C C00K 1.404(8) . ?
N00C C00V 1.441(8) . ?
C00D C00N 1.485(9) . ?
C00D C00S 1.390(9) . ?
C00D C00U 1.390(9) . ?
C00E C00G 1.481(8) . ?
O00F C011 1.221(12) . ?
C00G C00I 1.391(9) . ?
C00G C00O 1.387(8) . ?
C00H C00M 1.398(9) . ?
C00H C00X 1.398(9) . ?
C00I H00I 0.9500 . ?
C00I C00X 1.376(9) . ?
C00J C00Q 1.483(8) . ?
C00K C00P 1.394(9) . ?
C00K C00Z 1.388(9) . ?
N00L C011 1.328(13) . ?
N00L C012 1.456(14) . ?
N00L C013 1.449(15) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.372(9) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00R 1.386(9) . ?
C00Q C00R 1.389(9) . ?
C00Q C00W 1.395(9) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.377(9) . ?
C00U H00U 0.9500 . ?
C00U C010 1.378(8) . ?
C00V C00Y 1.390(10) . ?
C00V C010 1.344(9) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.372(9) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
O1 H1A 0.8699 . ?
O1 H1B 0.8699 . ?
O12 H12A 0.8696 . ?
O12 H12B 0.8700 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La01 O002 C00J La01 -147.3(9) 1_565 . . 3_676 ?
La01 O002 C00J O009 -158.5(7) 1_565 . . . ?
La01 O002 C00J O009 -11.2(6) 3_676 . . . ?
La01 O002 C00J C00Q 168.4(5) 3_676 . . . ?
La01 O002 C00J C00Q 21.1(13) 1_565 . . . ?
La01 O003 C00N O008 -5.3(6) 2_556 . . . ?
La01 O003 C00N C00D 173.7(5) 2_556 . . . ?
La01 O004 C00E O005 -89.2(8) . . . . ?
La01 O004 C00E C00G 92.0(7) . . . . ?
La01 O005 C00E O004 9.3(10) 3_566 . . . ?
La01 O005 C00E C00G -171.8(4) 3_566 . . . ?
La01 O008 C00N O003 5.3(6) 2_556 . . . ?
La01 O008 C00N C00D -173.7(5) 2_556 . . . ?
La01 O009 C00J O002 12.8(6) 3_676 . . . ?
La01 O009 C00J C00Q -166.8(4) 3_676 . . . ?
La01 C00J C00Q C00R -24(2) 3_676 . . . ?
La01 C00J C00Q C00W 158.1(14) 3_676 . . . ?
O002 C00J C00Q C00R -153.0(6) . . . . ?
O002 C00J C00Q C00W 29.2(9) . . . . ?
O004 C00E C00G C00I 12.6(8) . . . . ?
O004 C00E C00G C00O -166.5(6) . . . . ?
O005 C00E C00G C00I -166.3(6) . . . . ?
O005 C00E C00G C00O 14.6(8) . . . . ?
O009 C00J C00Q C00R 26.7(9) . . . . ?
O009 C00J C00Q C00W -151.2(6) . . . . ?
N00C C00H C00M C00O 178.3(6) . . . . ?
N00C C00H C00X C00I -178.9(6) . . . . ?
N00C C00K C00P C00R 174.7(6) . . . . ?
N00C C00K C00Z C00W -175.1(6) . . . . ?
N00C C00V C00Y C00S 176.6(6) . . . . ?
N00C C00V C010 C00U -176.3(6) . . . . ?
C00D C00S C00Y C00V 0.5(10) . . . . ?
C00D C00U C010 C00V -1.1(10) . . . . ?
C00E C00G C00I C00X 178.4(6) . . . . ?
C00E C00G C00O C00M -178.9(6) . . . . ?
C00G C00I C00X C00H 0.7(10) . . . . ?
C00H N00C C00K C00P -123.0(6) . . . . ?
C00H N00C C00K C00Z 57.1(8) . . . . ?
C00H N00C C00V C00Y 40.6(9) . . . . ?
C00H N00C C00V C010 -140.9(6) . . . . ?
C00H C00M C00O C00G 0.4(10) . . . . ?
C00I C00G C00O C00M 2.0(9) . . . . ?
C00J C00Q C00R C00P -175.2(6) . . . . ?
C00J C00Q C00W C00Z 174.7(6) . . . . ?
C00K N00C C00H C00M -163.2(6) . . . . ?
C00K N00C C00H C00X 17.3(9) . . . . ?
C00K N00C C00V C00Y -120.2(7) . . . . ?
C00K N00C C00V C010 58.2(9) . . . . ?
C00K C00P C00R C00Q 1.6(10) . . . . ?
C00M C00H C00X C00I 1.7(10) . . . . ?
C00N C00D C00S C00Y -179.2(6) . . . . ?
C00N C00D C00U C010 179.4(6) . . . . ?
C00O C00G C00I C00X -2.5(9) . . . . ?
C00P C00K C00Z C00W 5.0(10) . . . . ?
C00Q C00W C00Z C00K -0.7(10) . . . . ?
C00R C00Q C00W C00Z -3.1(9) . . . . ?
C00S C00D C00N O003 -156.6(6) . . . . ?
C00S C00D C00N O008 22.5(9) . . . . ?
C00S C00D C00U C010 -0.3(10) . . . . ?
C00U C00D C00N O003 23.7(9) . . . . ?
C00U C00D C00N O008 -157.3(6) . . . . ?
C00U C00D C00S C00Y 0.6(10) . . . . ?
C00V N00C C00H C00M 36.2(9) . . . . ?
C00V N00C C00H C00X -143.3(6) . . . . ?
C00V N00C C00K C00P 37.9(9) . . . . ?
C00V N00C C00K C00Z -142.0(6) . . . . ?
C00W C00Q C00R C00P 2.7(10) . . . . ?
C00X C00H C00M C00O -2.2(9) . . . . ?
C00Y C00V C010 C00U 2.2(10) . . . . ?
C00Z C00K C00P C00R -5.4(10) . . . . ?
C010 C00V C00Y C00S -1.8(10) . . . . ?
C012 N00L C011 O00F 1.5(16) . . . . ?
C013 N00L C011 O00F 175.1(10) . . . . ?
