#------------------------------------------------------------------------------
#$Date: 2021-11-17 02:17:27 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708866.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_7708866
loop_
_publ_author_name
'Yao, Qing-Xia'
'Tian, Miaomiao'
'Zheng, Jun'
'Xue, Jintang'
'Pan, Xuze'
'Zhou, Dandan'
'Li, Yun-Wu'
'Duan, Wen-zeng'
'Su, Jie'
'Huang, Xianqiang'
_publ_section_title
;
 A series of microporous and robust Ln-MOFs showing luminescent properties
 and catalytic performances towards Knoevenagel reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03188K
_journal_year                    2021
_chemical_formula_moiety         'C25 H23 La N2 O8, C4 H9 N O'
_chemical_formula_sum            'C29 H32 La N3 O9'
_chemical_formula_weight         705.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-10-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2021-10-28 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                109.003(5)
_cell_angle_beta                 90.770(4)
_cell_angle_gamma                110.333(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6585(4)
_cell_length_b                   13.1770(8)
_cell_length_c                   13.4502(6)
_cell_measurement_reflns_used    6637
_cell_measurement_temperature    139
_cell_measurement_theta_max      71.0300
_cell_measurement_theta_min      3.8080
_cell_volume                     1502.12(15)
_computing_cell_refinement
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      139
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.574
_diffrn_reflns_theta_max         66.574
_diffrn_reflns_theta_min         3.511
_exptl_absorpt_coefficient_mu    11.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.599
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         10302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0857
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8953
_reflns_number_total             10302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03188k2.cif
_cod_data_source_block           1-La_tw
_cod_original_cell_volume        1502.12(14)
_cod_database_code               7708866
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6790(18)
 0.3210(18)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(C24) = Uanis(C25)
4.a Rotating group:
 O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20)
4.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
4.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.23803(5) 0.54292(4) -0.00254(4) 0.0143(2) Uani 1 1 d . . . . .
O1 O 0.0541(10) 0.4522(8) 0.0983(7) 0.034(2) Uani 1 1 d . . . . .
O2 O -0.1707(9) 0.3888(8) 0.1431(7) 0.033(2) Uani 1 1 d . . . . .
O3 O 0.4329(9) 0.5127(7) 0.8814(6) 0.0257(18) Uani 1 1 d . . . . .
O4 O 0.5728(9) 0.4075(8) 0.8488(6) 0.0280(19) Uani 1 1 d . . . . .
O5 O 0.1596(9) -0.3049(7) 0.1129(8) 0.035(2) Uani 1 1 d . . . . .
O6 O -0.0771(9) -0.3588(7) 0.1421(7) 0.0289(19) Uani 1 1 d . . . . .
O7 O 0.2883(10) 0.3555(8) 0.0005(8) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.258926 0.315188 -0.060894 0.055 Uiso 1 1 d R U . . .
H7B H 0.384129 0.358479 0.011003 0.055 Uiso 1 1 d R U . . .
O8 O 0.4443(10) 0.7389(7) 0.0237(8) 0.040(2) Uani 1 1 d . . . . .
N1 N 0.1552(12) 0.1848(8) 0.4015(8) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.6276(19) 0.9052(14) 0.0566(15) 0.082(5) Uani 1 1 d . . . . .
C1 C -0.0345(13) 0.4000(9) 0.1482(8) 0.024(2) Uani 1 1 d . . . . .
C2 C 0.0188(7) 0.3483(6) 0.2181(6) 0.021(2) Uani 1 1 d G . . . .
C3 C -0.0870(5) 0.2715(7) 0.2548(7) 0.035(3) Uani 1 1 d G . . . .
H3 H -0.187927 0.254970 0.237769 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0418(7) 0.2194(7) 0.3169(7) 0.036(3) Uani 1 1 d G . . . .
H4 H -0.112585 0.167976 0.341463 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1091(8) 0.2441(6) 0.3424(6) 0.021(2) Uani 1 1 d G . . . .
C6 C 0.2149(6) 0.3209(7) 0.3057(6) 0.030(3) Uani 1 1 d G . . . .
H6 H 0.315858 0.337449 0.322721 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1697(7) 0.3730(6) 0.2436(6) 0.030(3) Uani 1 1 d G . . . .
H7 H 0.240520 0.424444 0.219027 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2339(12) 0.2456(9) 0.5031(9) 0.020(2) Uani 1 1 d . . . . .
C9 C 0.2223(14) 0.3502(10) 0.5651(9) 0.024(2) Uani 1 1 d . . . . .
H9 H 0.163421 0.379781 0.536819 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2970(13) 0.4098(10) 0.6674(8) 0.022(2) Uani 1 1 d . . . . .
H10 H 0.285852 0.477917 0.707940 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3891(12) 0.3685(9) 0.7106(8) 0.019(2) Uani 1 1 d . . . . .
C12 C 0.4011(12) 0.2656(10) 0.6498(9) 0.023(2) Uani 1 1 d . . . . .
H12 H 0.461722 0.237276 0.678064 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3244(12) 0.2033(9) 0.5471(9) 0.022(2) Uani 1 1 d . . . . .
H13 H 0.333195 0.133757 0.507891 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4704(13) 0.4342(10) 0.8214(8) 0.020(2) Uani 1 1 d . . . . .
C15 C 0.1330(14) 0.0664(9) 0.3451(9) 0.021(2) Uani 1 1 d . . . . .
C16 C 0.0038(14) -0.0210(10) 0.3489(10) 0.030(3) Uani 1 1 d . . . . .
H16 H -0.065041 -0.003482 0.392214 0.035 Uiso 1 1 calc R U . . .
C17 C -0.0216(13) -0.1352(10) 0.2871(10) 0.028(3) Uani 1 1 d . . . . .
H17 H -0.108185 -0.193957 0.289137 0.033 Uiso 1 1 calc R U . . .
C18 C 0.0811(12) -0.1626(9) 0.2221(9) 0.020(2) Uani 1 1 d . . . . .
C19 C 0.2125(14) -0.0729(11) 0.2244(11) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.284369 -0.090312 0.184314 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2389(14) 0.0397(10) 0.2838(11) 0.033(3) Uani 1 1 d . . . . .
H20 H 0.327001 0.098096 0.283217 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0531(13) -0.2846(10) 0.1529(9) 0.025(3) Uani 1 1 d . . . . .
C22 C 0.5286(16) 0.8102(13) -0.0078(14) 0.048(4) Uani 1 1 d . . . . .
C23 C 0.524(3) 0.789(2) -0.1260(17) 0.111(6) Uani 1 1 d . . . . .
H23A H 0.464194 0.709696 -0.165508 0.167 Uiso 1 1 calc R U . . .
H23B H 0.623815 0.805919 -0.143678 0.167 Uiso 1 1 calc R U . . .
H23C H 0.482235 0.838334 -0.143472 0.167 Uiso 1 1 calc R U . . .
C24 C 0.738(3) 0.999(2) 0.0290(18) 0.111(6) Uani 1 1 d . . . . .
H24A H 0.796910 0.967069 -0.019620 0.167 Uiso 1 1 calc R U . . .
H24B H 0.801781 1.056292 0.092299 0.167 Uiso 1 1 calc R U . . .
H24C H 0.686936 1.033083 -0.003632 0.167 Uiso 1 1 calc R U . . .
C25 C 0.634(3) 0.926(2) 0.1727(18) 0.111(6) Uani 1 1 d . . . . .
H25A H 0.543036 0.875396 0.185813 0.167 Uiso 1 1 calc R U . . .
H25B H 0.646787 1.004858 0.210685 0.167 Uiso 1 1 calc R U . . .
H25C H 0.716692 0.910826 0.196339 0.167 Uiso 1 1 calc R U . . .
O9 O 0.5963(14) 0.1666(13) 0.3651(10) 0.068(4) Uani 1 1 d . . . . .
N3 N 0.7215(17) 0.2357(14) 0.5253(12) 0.062(4) Uani 1 1 d . . . . .
C26 C 0.6608(19) 0.2473(17) 0.4456(15) 0.059(4) Uani 1 1 d . . . . .
C27 C 0.673(3) 0.369(2) 0.459(2) 0.099(8) Uani 1 1 d . . . . .
H27A H 0.616191 0.366799 0.398595 0.149 Uiso 1 1 calc R U . . .
H27B H 0.776115 0.416132 0.462956 0.149 Uiso 1 1 calc R U . . .
H27C H 0.635907 0.400307 0.522382 0.149 Uiso 1 1 calc R U . . .
C28 C 0.805(2) 0.3292(19) 0.6247(16) 0.079(6) Uani 1 1 d . . . . .
H28A H 0.817695 0.402489 0.618797 0.118 Uiso 1 1 calc R U . . .
H28B H 0.900709 0.325737 0.637811 0.118 Uiso 1 1 calc R U . . .
H28C H 0.750284 0.320414 0.682524 0.118 Uiso 1 1 calc R U . . .
C29 C 0.707(3) 0.1162(19) 0.5160(18) 0.083(7) Uani 1 1 d . . . . .
H29A H 0.604844 0.064518 0.490348 0.125 Uiso 1 1 calc R U . . .
H29B H 0.735499 0.115817 0.584418 0.125 Uiso 1 1 calc R U . . .
H29C H 0.769932 0.091342 0.467206 0.125 Uiso 1 1 calc R 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'
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'
La La -1.4094 9.0376 '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 O2 123.0(3) . 2_565 ?
O1 La1 O3 143.0(3) . 1_554 ?
O1 La1 O4 85.6(3) . 2_666 ?
O1 La1 O5 73.3(3) . 1_565 ?
O1 La1 O6 77.7(3) . 2 ?
O1 La1 O7 73.1(3) . . ?
O1 La1 O8 138.9(3) . . ?
O2 La1 O3 81.5(3) 2_565 1_554 ?
O2 La1 O7 135.9(3) 2_565 . ?
O2 La1 O8 73.2(3) 2_565 . ?
O3 La1 O7 70.4(3) 1_554 . ?
O3 La1 O8 70.6(3) 1_554 . ?
O4 La1 O2 144.1(3) 2_666 2_565 ?
O4 La1 O3 86.7(3) 2_666 1_554 ?
O4 La1 O7 68.5(3) 2_666 . ?
O4 La1 O8 71.0(3) 2_666 . ?
O5 La1 O2 82.3(3) 1_565 2_565 ?
O5 La1 O3 142.2(3) 1_565 1_554 ?
O5 La1 O4 86.9(3) 1_565 2_666 ?
O5 La1 O6 127.2(3) 1_565 2 ?
O5 La1 O7 139.4(3) 1_565 . ?
O5 La1 O8 72.2(3) 1_565 . ?
O6 La1 O2 77.8(3) 2 2_565 ?
O6 La1 O3 81.9(3) 2 1_554 ?
O6 La1 O4 133.8(3) 2 2_666 ?
O6 La1 O7 65.5(3) 2 . ?
O6 La1 O8 142.3(3) 2 . ?
O8 La1 O7 124.2(3) . . ?
C1 O1 La1 175.3(8) . . ?
C1 O2 La1 110.7(7) . 2_565 ?
C14 O3 La1 141.6(8) . 1_556 ?
C14 O4 La1 142.3(7) . 2_666 ?
C21 O5 La1 144.4(8) . 1_545 ?
C21 O6 La1 136.1(8) . 2 ?
La1 O7 H7A 98.9 . . ?
La1 O7 H7B 120.5 . . ?
H7A O7 H7B 104.0 . . ?
C22 O8 La1 153.4(11) . . ?
C8 N1 C5 120.2(9) . . ?
C8 N1 C15 122.7(9) . . ?
C15 N1 C5 116.6(8) . . ?
C22 N2 C24 127.5(18) . . ?
C22 N2 C25 117.8(17) . . ?
C24 N2 C25 114.6(16) . . ?
O1 C1 O2 122.4(10) . . ?
O1 C1 C2 120.2(10) . . ?
O2 C1 C2 117.4(10) . . ?
C3 C2 C1 118.5(6) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 121.5(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 N1 119.9(6) . . ?
C4 C5 C6 120.0 . . ?
C6 C5 N1 120.0(6) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
N1 C8 C9 120.5(10) . . ?
N1 C8 C13 121.0(10) . . ?
C13 C8 C9 118.4(10) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(10) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(10) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C14 120.1(10) . . ?
C12 C11 C10 118.7(10) . . ?
C12 C11 C14 121.2(10) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(10) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.8(10) . . ?
C12 C13 H13 120.1 . . ?
O3 C14 C11 118.9(10) . . ?
O4 C14 O3 123.5(10) . . ?
O4 C14 C11 117.5(10) . . ?
C16 C15 N1 120.0(11) . . ?
C16 C15 C20 120.3(11) . . ?
C20 C15 N1 119.7(11) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(11) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(11) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C21 121.4(10) . . ?
C19 C18 C17 118.0(10) . . ?
C19 C18 C21 120.6(10) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 121.9(12) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.5(12) . . ?
C19 C20 H20 120.3 . . ?
O5 C21 O6 125.6(11) . . ?
O5 C21 C18 117.3(11) . . ?
O6 C21 C18 117.1(10) . . ?
O8 C22 N2 121.9(18) . . ?
O8 C22 C23 120.6(16) . . ?
N2 C22 C23 117.5(17) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 N3 C28 126.2(18) . . ?
C26 N3 C29 117.2(17) . . ?
C28 N3 C29 116.6(17) . . ?
O9 C26 N3 122.7(19) . . ?
O9 C26 C27 121.2(19) . . ?
N3 C26 C27 116.1(19) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 O1 2.463(9) . ?
La1 O2 2.507(8) 2_565 ?
La1 O3 2.516(8) 1_554 ?
La1 O4 2.496(7) 2_666 ?
La1 O5 2.464(8) 1_565 ?
La1 O6 2.482(8) 2 ?
La1 O7 2.690(9) . ?
La1 O8 2.564(9) . ?
O1 C1 1.250(14) . ?
O2 C1 1.271(14) . ?
O3 C14 1.256(14) . ?
O4 C14 1.246(14) . ?
O5 C21 1.237(14) . ?
O6 C21 1.267(14) . ?
O7 H7A 0.8054 . ?
O7 H7B 0.9196 . ?
O8 C22 1.209(17) . ?
N1 C5 1.441(10) . ?
N1 C8 1.387(14) . ?
N1 C15 1.431(14) . ?
N2 C22 1.29(2) . ?
N2 C24 1.48(3) . ?
N2 C25 1.49(3) . ?
C1 C2 1.504(11) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.403(16) . ?
C8 C13 1.402(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(15) . ?
C11 C12 1.382(16) . ?
C11 C14 1.497(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(15) . ?
C13 H13 0.9300 . ?
C15 C16 1.388(17) . ?
C15 C20 1.391(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(16) . ?
C18 C19 1.392(17) . ?
C18 C21 1.497(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(17) . ?
C20 H20 0.9300 . ?
C22 C23 1.52(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O9 C26 1.21(2) . ?
N3 C26 1.29(2) . ?
N3 C28 1.47(2) . ?
N3 C29 1.49(2) . ?
C26 C27 1.51(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7B O3 0.92 2.08 2.762(12) 129.5 2_666 yes
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
La1 O2 C1 O1 8.4(14) 2_565 . . . ?
La1 O2 C1 C2 -171.9(7) 2_565 . . . ?
La1 O3 C14 O4 -101.1(14) 1_556 . . . ?
La1 O3 C14 C11 79.0(15) 1_556 . . . ?
La1 O4 C14 O3 1(2) 2_666 . . . ?
La1 O4 C14 C11 -179.5(8) 2_666 . . . ?
La1 O5 C21 O6 2(2) 1_545 . . . ?
La1 O5 C21 C18 -179.9(9) 1_545 . . . ?
La1 O6 C21 O5 -30.4(19) 2 . . . ?
La1 O6 C21 C18 151.1(8) 2 . . . ?
La1 O8 C22 N2 -175.2(15) . . . . ?
La1 O8 C22 C23 3(3) . . . . ?
O1 C1 C2 C3 -167.0(8) . . . . ?
O1 C1 C2 C7 11.0(13) . . . . ?
O2 C1 C2 C3 13.4(12) . . . . ?
O2 C1 C2 C7 -168.6(8) . . . . ?
N1 C5 C6 C7 176.3(8) . . . . ?
N1 C8 C9 C10 178.2(12) . . . . ?
N1 C8 C13 C12 -179.4(11) . . . . ?
N1 C15 C16 C17 175.0(11) . . . . ?
N1 C15 C20 C19 -175.5(11) . . . . ?
C1 C2 C3 C4 178.1(8) . . . . ?
C1 C2 C7 C6 -178.0(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 N1 -176.3(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 N1 C8 C9 24.3(17) . . . . ?
C5 N1 C8 C13 -157.0(10) . . . . ?
C5 N1 C15 C16 -93.7(13) . . . . ?
C5 N1 C15 C20 84.0(14) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C8 N1 C5 C4 -114.4(10) . . . . ?
C8 N1 C5 C6 69.2(12) . . . . ?
C8 N1 C15 C16 94.5(15) . . . . ?
C8 N1 C15 C20 -87.8(15) . . . . ?
C8 C9 C10 C11 1.7(19) . . . . ?
C9 C8 C13 C12 -0.6(17) . . . . ?
C9 C10 C11 C12 -1.5(18) . . . . ?
C9 C10 C11 C14 179.6(11) . . . . ?
C10 C11 C12 C13 0.4(18) . . . . ?
C10 C11 C14 O3 13.9(17) . . . . ?
C10 C11 C14 O4 -166.0(11) . . . . ?
C11 C12 C13 C8 0.7(18) . . . . ?
C12 C11 C14 O3 -165.0(11) . . . . ?
C12 C11 C14 O4 15.1(17) . . . . ?
C13 C8 C9 C10 -0.6(18) . . . . ?
C14 C11 C12 C13 179.2(11) . . . . ?
C15 N1 C5 C4 73.5(12) . . . . ?
C15 N1 C5 C6 -102.8(10) . . . . ?
C15 N1 C8 C9 -164.2(12) . . . . ?
C15 N1 C8 C13 14.6(18) . . . . ?
C15 C16 C17 C18 0.2(19) . . . . ?
C16 C15 C20 C19 2.2(19) . . . . ?
C16 C17 C18 C19 2.7(18) . . . . ?
C16 C17 C18 C21 -178.2(11) . . . . ?
C17 C18 C19 C20 -3.3(19) . . . . ?
C17 C18 C21 O5 -167.1(11) . . . . ?
C17 C18 C21 O6 11.6(17) . . . . ?
C18 C19 C20 C15 1(2) . . . . ?
C19 C18 C21 O5 12.0(17) . . . . ?
C19 C18 C21 O6 -169.4(11) . . . . ?
C20 C15 C16 C17 -2.7(19) . . . . ?
C21 C18 C19 C20 177.6(12) . . . . ?
C24 N2 C22 O8 179(2) . . . . ?
C24 N2 C22 C23 1(3) . . . . ?
C25 N2 C22 O8 -1(3) . . . . ?
C25 N2 C22 C23 -179(2) . . . . ?
C28 N3 C26 O9 178.5(18) . . . . ?
C28 N3 C26 C27 -2(3) . . . . ?
C29 N3 C26 O9 -1(3) . . . . ?
C29 N3 C26 C27 178.1(19) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6790(18)
2 0.3210(18)
