#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:45:22 +0200 (Sat 05 de Apr de 2025) $
#$Revision: 299018 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/36/7063611.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_7063611
loop_
_publ_author_name
'Sen, Charanjeet'
'Singh, Rohit'
'Devi, Swaita'
Niharika,
'Singhaal, Richa'
'Sahoo, Subash Chandra'
'Sheikh, Haq Nawaz'
_publ_section_title
;
 Design and synthesis of 2D coordination polymers from isophthalic and
 adipic acids: exploring Tb-based luminescent sensors for Cr3+, Fe3+ and
 p-NA
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2350
_journal_page_last               2364
_journal_paper_doi               10.1039/D4NJ05061D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C11 H12 La O8'
_chemical_formula_sum            'C11 H12 La O8'
_chemical_formula_weight         411.119
_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_primary     iterative
_audit_creation_date             2024-07-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                95.843(2)
_cell_angle_beta                 107.336(2)
_cell_angle_gamma                106.890(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0722(1)
_cell_length_b                   10.1817(2)
_cell_length_c                   10.6172(2)
_cell_measurement_reflns_used    8728
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0300
_cell_measurement_theta_min      3.4050
_cell_volume                     683.29(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9476
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00 -10.00   0.50    5.00    --   -9.32 116.00 177.00   50
  2  ω    -59.00 -34.00   0.50    5.00    --   -9.32 165.00 -34.00   50
  3  ω     31.00  56.00   0.50    5.00    --    9.60-165.00 -58.00   50
  4  ω      0.00  25.00   0.50    5.00    --    9.60-116.00  89.00   50
  5  ω     18.00  50.00   0.50    5.00    --   -9.32  38.00 120.00   64
  6  ω    -53.00  -9.00   0.50    5.00    --   -9.32 125.00 -30.00   88
  7  ω    -56.00 -31.00   0.50    5.00    --   -9.32 125.00-120.00   50
  8  ω    -41.00  15.00   0.50    5.00    --   -9.32 -77.00 -90.00  112
  9  ω    -20.00  11.00   0.50    5.00    --   -9.32  38.00 120.00   62
 10  ω    -25.00  10.00   0.50    5.00    --   -9.32 -77.00-180.00   70
 11  ω     13.00  56.00   0.50    5.00    --    9.60-125.00-120.00   86
 12  ω     38.00  72.00   0.50    5.00    --    9.60  19.00-120.00   68
 13  ω    -29.00  -4.00   0.50    5.00    --    9.60 122.00 129.36   50
 14  ω    -38.00 -13.00   0.50    5.00    --    9.60 126.00  73.59   50
 15  ω    -12.00  16.00   0.50    5.00    --    9.60 -99.00  30.00   56
 16  ω      7.00  56.00   0.50    5.00    --    9.60-125.00-180.00   98
 17  ω    -61.00  21.00   0.50    5.00    --    9.60 -19.00-150.00  164
 18  ω      0.00  56.00   0.50    5.00    --    9.60  57.00 120.00  112
 19  ω    -34.00  -5.00   0.50    5.00    --    9.60 -77.00-180.00   58
 20  ω    -52.00  22.00   0.50    5.00    --    9.60 -38.00 -60.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1016321000
_diffrn_orient_matrix_UB_12      -0.0204893000
_diffrn_orient_matrix_UB_13      -0.0497160000
_diffrn_orient_matrix_UB_21      -0.0415603000
_diffrn_orient_matrix_UB_22      0.0163230000
_diffrn_orient_matrix_UB_23      0.0503026000
_diffrn_orient_matrix_UB_31      0.0201413000
_diffrn_orient_matrix_UB_32      0.0696405000
_diffrn_orient_matrix_UB_33      -0.0106571000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9476
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9684
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9476
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         3.20
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_description       block
_exptl_crystal_F_000             398.172
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.6774
_refine_diff_density_min         -0.3631
_refine_diff_density_rms         0.0802
_refine_ls_d_res_high            0.7805
_refine_ls_d_res_low             6.3736
_refine_ls_extinction_coef       0.0043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0337
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.0317
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0193P)²+0.6184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0432
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2769
_reflns_number_total             2838
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj05061d2.cif
_cod_data_source_block           GJP-I0_auto
_cod_depositor_comments
'Adding full bibliography for 7063611--7063619.cif.'
_cod_database_code               7063611
_chemical_oxdiff_formula         'C H N O La'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O7-H7a = O7-H7b
 0.85 with sigma of 0.02
 O8-H8a = O8-H8b
 0.85 with sigma of 0.02
 H7a-H7b
 1.34 with sigma of 0.04
 H8a-H8b
 1.34 with sigma of 0.04
 La1-H8a \\sim La1-H8b
 with sigma of 0.02
 La1-H7a \\sim La1-H7b
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C11(H11a,H11b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C6(H6)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.094
_oxdiff_exptl_absorpt_empirical_full_min 0.924
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
La1 La 0.244718(19) 0.914249(12) 0.078126(13) 0.01889(6) Uani 1.000000 D
O6 O 0.9590(3) 0.99525(18) 0.13020(17) 0.0262(4) Uani 1.000000 .
O5 O 0.6394(3) 0.97604(18) 0.12011(17) 0.0261(4) Uani 1.000000 .
O4 O 0.5952(3) 0.81382(18) 0.83539(17) 0.0266(4) Uani 1.000000 .
O3 O 0.5768(3) 0.94387(18) 0.68215(18) 0.0314(4) Uani 1.000000 .
O1 O 0.2242(4) 0.7438(2) 0.2108(2) 0.0479(6) Uani 1.000000 .
O7 O -0.1026(3) 0.7165(2) -0.0341(3) 0.0567(7) Uani 1.000000 D
H7a H -0.210(4) 0.726(4) -0.082(4) 0.0850(10) Uiso 1.000000 DR
H7b H -0.127(5) 0.649(3) 0.005(4) 0.0850(10) Uiso 1.000000 DR
O8 O 0.2882(4) 0.7237(2) -0.0639(3) 0.0684(9) Uani 1.000000 D
H8a H 0.207(6) 0.641(2) -0.092(4) 0.1025(13) Uiso 1.000000 DR
H8b H 0.372(6) 0.736(4) -0.106(4) 0.1025(13) Uiso 1.000000 DR
C9 C 0.8134(4) 0.9623(2) 0.1798(2) 0.0195(5) Uani 1.000000 .
O2 O -0.0369(4) 0.5413(2) 0.1442(2) 0.0560(7) Uani 1.000000 .
C8 C 0.5351(4) 0.8261(3) 0.7119(3) 0.0233(5) Uani 1.000000 .
C4 C 0.4099(4) 0.6985(2) 0.6035(3) 0.0252(5) Uani 1.000000 .
C10 C 0.8499(4) 0.9103(3) 0.3099(3) 0.0283(6) Uani 1.000000 .
H10a H 0.7149(4) 0.8630(3) 0.3178(3) 0.0340(7) Uiso 1.000000 R
H10b H 0.9207(4) 0.8421(3) 0.3068(3) 0.0340(7) Uiso 1.000000 R
C3 C 0.3364(4) 0.7157(3) 0.4725(3) 0.0267(5) Uani 1.000000 .
H3 H 0.3713(4) 0.8051(3) 0.4539(3) 0.0320(6) Uiso 1.000000 R
C2 C 0.2108(4) 0.6006(3) 0.3683(3) 0.0283(6) Uani 1.000000 .
C11 C 0.9814(4) 1.0272(3) 0.4346(2) 0.0302(6) Uani 1.000000 .
H11a H 0.9101(4) 1.0950(3) 0.4384(2) 0.0362(7) Uiso 1.000000 R
H11b H 1.1162(4) 1.0751(3) 0.4265(2) 0.0362(7) Uiso 1.000000 R
C1 C 0.1247(5) 0.6272(3) 0.2303(3) 0.0342(6) Uani 1.000000 .
C5 C 0.3643(4) 0.5641(3) 0.6307(3) 0.0323(6) Uani 1.000000 .
H5 H 0.4154(4) 0.5517(3) 0.7185(3) 0.0388(7) Uiso 1.000000 R
C7 C 0.1644(5) 0.4666(3) 0.3969(3) 0.0342(6) Uani 1.000000 .
H7 H 0.0802(5) 0.3889(3) 0.3280(3) 0.0411(7) Uiso 1.000000 R
C6 C 0.2427(5) 0.4489(3) 0.5268(3) 0.0359(6) Uani 1.000000 .
H6 H 0.2138(5) 0.3591(3) 0.5448(3) 0.0431(8) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
La -0.10497 2.62773 20.57800 19.59900 11.37270 3.28719 2.94817 0.24448 18.77260
133.12399 2.14678 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O5 La1 O6 145.64(6) . 1_455 ?
O5 La1 O6 114.02(5) . 2_675 ?
O5 La1 O6 113.07(5) 2_675 1_455 ?
O5 La1 O6 47.87(5) 2_675 2_675 ?
O4 La1 O6 72.77(5) 2_676 1_455 ?
O4 La1 O6 78.22(5) 2_676 2_675 ?
O4 La1 O5 74.76(5) 2_676 . ?
O4 La1 O5 73.27(5) 2_676 2_675 ?
O3 La1 O6 75.58(6) 2_676 1_455 ?
O3 La1 O6 124.59(6) 2_676 2_675 ?
O3 La1 O5 75.29(6) 2_676 . ?
O3 La1 O5 118.47(5) 2_676 2_675 ?
O3 La1 O4 50.49(5) 2_676 2_676 ?
O1 La1 O6 94.69(7) . 1_455 ?
O1 La1 O6 146.49(6) . 2_675 ?
O1 La1 O5 95.72(7) . . ?
O1 La1 O5 150.68(7) . 2_675 ?
O1 La1 O4 126.68(6) . 2_676 ?
O1 La1 O3 76.23(6) . 2_676 ?
O7 La1 O6 72.55(7) . 1_455 ?
O7 La1 O6 75.74(6) . 2_675 ?
O7 La1 O5 141.69(7) . . ?
O7 La1 O5 107.18(8) . 2_675 ?
O7 La1 O4 142.04(6) . 2_676 ?
O7 La1 O3 131.64(8) . 2_676 ?
O7 La1 O1 71.24(7) . . ?
O8 La1 O6 141.45(8) . 1_455 ?
O8 La1 O6 94.59(9) . 2_675 ?
O8 La1 O5 72.80(7) . . ?
O8 La1 O5 73.23(7) . 2_675 ?
O8 La1 O4 140.23(6) . 2_676 ?
O8 La1 O3 137.10(9) . 2_676 ?
O8 La1 O1 79.20(9) . . ?
O8 La1 O7 69.45(9) . . ?
C9 La1 O6 91.67(6) 2_675 1_455 ?
C9 La1 O6 23.97(5) 2_675 2_675 ?
C9 La1 O5 90.51(6) 2_675 . ?
C9 La1 O5 23.91(5) 2_675 2_675 ?
C9 La1 O4 74.89(5) 2_675 2_676 ?
C9 La1 O3 125.35(6) 2_675 2_676 ?
C9 La1 O1 158.42(6) 2_675 . ?
C9 La1 O7 91.18(7) 2_675 . ?
C9 La1 O8 82.98(9) 2_675 . ?
C8 La1 O6 73.20(6) 2_676 1_455 ?
C8 La1 O6 102.32(6) 2_676 2_675 ?
C8 La1 O5 72.70(6) 2_676 . ?
C8 La1 O5 96.13(6) 2_676 2_675 ?
C8 La1 O4 25.75(6) 2_676 2_676 ?
C8 La1 O3 24.76(6) 2_676 2_676 ?
C8 La1 O1 100.99(7) 2_676 . ?
C8 La1 O7 144.00(8) 2_676 . ?
C8 La1 O8 145.33(8) 2_676 . ?
C8 La1 C9 100.59(6) 2_676 2_675 ?
C9 O6 La1 143.06(15) . 1_655 ?
C9 O6 La1 97.37(13) . 2_675 ?
C9 O5 La1 149.85(15) . . ?
C9 O5 La1 95.60(13) . 2_675 ?
C8 O4 La1 92.07(14) . 2_676 ?
C8 O3 La1 96.69(15) . 2_676 ?
C1 O1 La1 149.79(19) . . ?
H7a O7 La1 124(2) . . ?
H7b O7 La1 117(2) . . ?
H7b O7 H7a 113(3) . . ?
H8a O8 La1 127(3) . . ?
H8b O8 La1 125(2) . . ?
H8b O8 H8a 107(3) . . ?
O6 C9 La1 58.66(11) . 2_675 ?
O5 C9 La1 60.49(12) . 2_675 ?
O5 C9 O6 119.1(2) . . ?
C10 C9 La1 176.76(16) . 2_675 ?
C10 C9 O6 120.3(2) . . ?
C10 C9 O5 120.6(2) . . ?
O4 C8 La1 62.18(12) . 2_676 ?
O3 C8 La1 58.55(13) . 2_676 ?
O3 C8 O4 120.7(2) . . ?
C4 C8 La1 175.73(17) . 2_676 ?
C4 C8 O4 119.6(2) . . ?
C4 C8 O3 119.8(2) . . ?
C3 C4 C8 118.2(2) . . ?
C5 C4 C8 122.1(2) . . ?
C5 C4 C3 119.7(2) . . ?
H10a C10 C9 108.90(13) . . ?
H10b C10 C9 108.90(14) . . ?
H10b C10 H10a 107.7 . . ?
C11 C10 C9 113.3(2) . . ?
C11 C10 H10a 108.90(14) . . ?
C11 C10 H10b 108.90(14) . . ?
H3 C3 C4 119.67(14) . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.67(15) . . ?
C1 C2 C3 118.0(2) . . ?
C7 C2 C3 119.1(2) . . ?
C7 C2 C1 122.9(2) . . ?
C11 C11 C10 112.7(3) 2_776 . ?
H11a C11 C10 109.05(14) . . ?
H11b C11 C10 109.05(14) . . ?
H11b C11 H11a 107.8 . . ?
O2 C1 O1 123.5(3) . . ?
C2 C1 O1 115.2(2) . . ?
C2 C1 O2 121.3(2) . . ?
H5 C5 C4 120.08(16) . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.08(15) . . ?
H7 C7 C2 119.86(16) . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.86(16) . . ?
C7 C6 C5 120.4(2) . . ?
H6 C6 C5 119.81(15) . . ?
H6 C6 C7 119.81(16) . . ?
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 O6 2.5713(17) 1_455 ?
La1 O6 2.6653(17) 2_675 ?
La1 O5 2.7062(16) 2_675 ?
La1 O5 2.5628(16) . ?
La1 O4 2.6138(17) 2_676 ?
La1 O3 2.5368(18) 2_676 ?
La1 O1 2.3436(18) . ?
La1 O7 2.530(2) . ?
La1 O8 2.482(2) . ?
La1 C9 3.095(2) 2_675 ?
La1 C8 2.953(2) 2_676 ?
O6 C9 1.268(3) . ?
O5 C9 1.260(3) . ?
O4 C8 1.284(3) . ?
O3 C8 1.245(3) . ?
O1 C1 1.264(3) . ?
O7 H7a 0.816(17) . ?
O7 H7b 0.836(17) . ?
O8 H8a 0.832(17) . ?
O8 H8b 0.834(17) . ?
C9 C10 1.506(3) . ?
O2 C1 1.241(3) . ?
C8 C4 1.489(3) . ?
C4 C3 1.381(4) . ?
C4 C5 1.393(3) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C10 C11 1.529(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.390(4) . ?
C2 C1 1.495(4) . ?
C2 C7 1.395(3) . ?
C11 C11 1.526(5) 2_776 ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.385(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(4) . ?
C6 H6 0.9300 . ?
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 O6 C9 La1 -138.8(3) 1_655 . . 2_675 ?
La1 O6 C9 O5 2.31(14) 2_675 . . . ?
La1 O6 C9 O5 -136.5(2) 1_655 . . . ?
La1 O6 C9 C10 44.7(3) 1_655 . . . ?
La1 O6 C9 C10 -176.41(13) 2_675 . . . ?
La1 O5 C9 La1 162.6(4) . . . 2_675 ?
La1 O5 C9 O6 -2.27(14) 2_675 . . . ?
La1 O5 C9 O6 160.3(3) . . . . ?
La1 O5 C9 C10 -21.0(3) . . . . ?
La1 O5 C9 C10 176.45(13) 2_675 . . . ?
La1 O4 C8 O3 3.01(15) 2_676 . . . ?
La1 O4 C8 C4 -175.56(12) 2_676 . . . ?
La1 O3 C8 O4 -3.12(15) 2_676 . . . ?
La1 O3 C8 C4 175.45(12) 2_676 . . . ?
La1 O1 C1 O2 10.1(5) . . . . ?
La1 O1 C1 C2 -167.8(4) . . . . ?
La1 C9 O6 La1 -138.85(17) 2_675 . . 1_655 ?
La1 C9 O5 La1 162.6(2) 2_675 . . . ?
O6 C9 C10 C11 76.5(2) . . . . ?
O5 C9 C10 C11 -102.2(2) . . . . ?
O4 C8 C4 C3 176.0(2) . . . . ?
O4 C8 C4 C5 -3.4(3) . . . . ?
O3 C8 C4 C3 -2.5(3) . . . . ?
O3 C8 C4 C5 178.0(2) . . . . ?
O1 C1 C2 C3 21.8(3) . . . . ?
O1 C1 C2 C7 -160.5(3) . . . . ?
C9 C10 C11 C11 -179.5(3) . . . 2_776 ?
O2 C1 C2 C3 -156.1(3) . . . . ?
O2 C1 C2 C7 21.6(4) . . . . ?
C8 C4 C3 C2 -177.1(2) . . . . ?
C8 C4 C5 C6 178.4(3) . . . . ?
C4 C3 C2 C1 176.0(3) . . . . ?
C4 C3 C2 C7 -1.8(3) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C10 C11 C11 C10 180.0(3) . . 2_776 2_776 ?
C3 C2 C7 C6 -0.2(3) . . . . ?
C2 C7 C6 C5 1.5(3) . . . . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O7 H7a 1 0.8500 0.0200 0.0338
O7 H7b 1 0.8500 0.0200 0.0138
H7a H7b 1 1.3400 0.0400 -0.0371
O8 H8a 1 0.8500 0.0200 0.0175
O8 H8b 1 0.8500 0.0200 0.0158
H8a H8b 1 1.3400 0.0400 0.0040
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
La1 H7a 1 2
La1 H7b 1 2
La1 H8a 1 1
La1 H8b 1 1
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 3.0473 0.0100 0.0100
2 0.0200 3.0344 0.0317 0.0317
