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#$Date: 2020-07-06 06:03:05 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704388.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_7704388
loop_
_publ_author_name
'Yang, Dongdong'
'Lu, Liping'
'Feng, Sisi'
'Zhu, Miaoli'
_publ_section_title
;
 First Ln-MOF as a trifunctional luminescent probe for the efficient
 sensing of aspartic acid, Fe³⁺ and DMSO.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7514
_journal_page_last               7524
_journal_paper_doi               10.1039/d0dt00938e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C23 H17 La O15'
_chemical_formula_weight         672.28
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-29 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.292(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1270(8)
_cell_length_b                   16.8656(12)
_cell_length_c                   13.2685(9)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.37
_cell_volume                     2303.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29462
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         2.374
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6312
_refine_diff_density_max         2.274
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0473
_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)+(0.0276P)²+11.8595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4275
_reflns_number_total             5712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00938e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7704388--7704392.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704388
_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.
;
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 0.75467(3) 0.00609(2) 0.01294(2) 0.01706(9) Uani 1 1 d . . . . .
C1 C 0.6898(5) 0.0295(3) 0.2498(4) 0.0197(10) Uani 1 1 d . . . . .
C2 C 0.6602(5) 0.0981(3) 0.3088(4) 0.0184(10) Uani 1 1 d . . . . .
C3 C 0.5853(5) 0.0862(3) 0.3713(4) 0.0215(11) Uani 1 1 d . . . . .
H3 H 0.5608 0.0352 0.3823 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5479(5) 0.1506(3) 0.4166(4) 0.0198(10) Uani 1 1 d . . . . .
C5 C 0.5872(5) 0.2264(3) 0.4051(4) 0.0228(11) Uani 1 1 d . . . . .
H5 H 0.5618 0.2691 0.4367 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6651(5) 0.2385(3) 0.3460(4) 0.0193(10) Uani 1 1 d . . . . .
C7 C 0.7015(5) 0.1741(3) 0.2974(4) 0.0197(10) Uani 1 1 d . . . . .
H7 H 0.7534 0.1821 0.2575 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7087(5) 0.3211(3) 0.3374(4) 0.0225(11) Uani 1 1 d . . . . .
C9 C 0.0893(5) 0.0582(3) 0.1611(4) 0.0195(10) Uani 1 1 d . . . . .
C10 C 0.1561(5) 0.0806(3) 0.2790(4) 0.0179(10) Uani 1 1 d . . . . .
C11 C 0.2851(5) 0.1031(3) 0.3198(4) 0.0181(10) Uani 1 1 d . . . . .
H11 H 0.3302 0.1077 0.2737 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3470(5) 0.1187(3) 0.4307(4) 0.0192(10) Uani 1 1 d . . . . .
C13 C 0.2797(5) 0.1120(3) 0.4995(4) 0.0218(11) Uani 1 1 d . . . . .
H13 H 0.3215 0.1212 0.5738 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1503(5) 0.0914(3) 0.4564(4) 0.0205(10) Uani 1 1 d . . . . .
C15 C 0.0861(5) 0.0757(3) 0.3466(4) 0.0206(10) Uani 1 1 d . . . . .
H15 H -0.0015 0.0622 0.3185 0.025 Uiso 1 1 calc R U . . .
C16 C 0.0223(5) 0.1472(3) 0.5465(4) 0.0211(10) Uani 1 1 d . . . . .
C17 C -0.0652(5) 0.1326(3) 0.5968(4) 0.0251(11) Uani 1 1 d . . . . .
H17 H -0.0799 0.0810 0.6141 0.030 Uiso 1 1 calc R U . . .
C18 C -0.1295(5) 0.1947(3) 0.6206(4) 0.0207(10) Uani 1 1 d . . . . .
C19 C -0.1090(5) 0.2723(3) 0.5949(4) 0.0237(11) Uani 1 1 d . . . . .
H19 H -0.1550 0.3139 0.6094 0.028 Uiso 1 1 calc R U . . .
C20 C -0.0191(5) 0.2871(3) 0.5474(4) 0.0185(10) Uani 1 1 d . . . . .
C21 C 0.0460(5) 0.2242(3) 0.5232(4) 0.0222(11) Uani 1 1 d . . . . .
H21 H 0.1058 0.2339 0.4911 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0072(5) 0.3702(3) 0.5227(4) 0.0218(11) Uani 1 1 d . . . . .
C23 C -0.2223(6) 0.1776(3) 0.6739(4) 0.0281(12) Uani 1 1 d . . . . .
O1 O 0.6416(3) -0.0374(2) 0.2559(3) 0.0251(8) Uani 1 1 d . . . . .
O2 O 0.7574(4) 0.0423(2) 0.1949(3) 0.0284(8) Uani 1 1 d . . . . .
O3 O 0.7822(4) 0.3293(2) 0.2822(3) 0.0290(9) Uani 1 1 d . . . . .
H3A H 0.7944 0.3766 0.2754 0.044 Uiso 1 1 calc R U . . .
O4 O 0.6758(4) 0.3767(2) 0.3823(3) 0.0302(9) Uani 1 1 d . . . . .
O5 O 0.4754(3) 0.1405(2) 0.4811(3) 0.0282(9) Uani 1 1 d . . . . .
O6 O 0.1471(4) 0.0717(2) 0.0963(3) 0.0262(8) Uani 1 1 d . . . . .
O7 O -0.0197(3) 0.0257(2) 0.1323(3) 0.0333(9) Uani 1 1 d . . . . .
O8 O 0.0835(4) 0.08217(19) 0.5255(3) 0.0241(8) Uani 1 1 d . . . . .
O9 O 0.0996(4) 0.3813(2) 0.4913(3) 0.0331(9) Uani 1 1 d . . . . .
O10 O -0.0611(4) 0.4250(2) 0.5369(3) 0.0300(9) Uani 1 1 d . . . . .
O11 O -0.2314(4) 0.1127(3) 0.7096(4) 0.0462(12) Uani 1 1 d . . . . .
O12 O -0.2942(5) 0.2375(2) 0.6781(4) 0.0516(13) Uani 1 1 d . . . . .
H12 H -0.3388 0.2249 0.7125 0.077 Uiso 1 1 calc R U . . .
O13 O 0.6243(4) 0.0349(2) -0.1882(3) 0.0321(9) Uani 1 1 d . . . . .
H13B H 0.5435 0.0423 -0.2167 0.048 Uiso 1 1 d R U . . .
H13A H 0.6443 0.0605 -0.2303 0.048 Uiso 1 1 d R U . . .
O14 O 0.8746(4) 0.1123(2) -0.0588(3) 0.0443(11) Uani 1 1 d . . . . .
H14A H 0.8371 0.1304 -0.1302 0.066 Uiso 1 1 d R U . . .
H14B H 0.9548 0.1320 -0.0128 0.066 Uiso 1 1 d R U . . .
O15 O 0.5517(6) 0.2122(3) 0.7800(5) 0.0749(17) Uani 1 1 d D . . . .
H15A H 0.4731 0.2199 0.7554 0.112 Uiso 1 1 d DR U . . .
H15B H 0.5630 0.1713 0.8161 0.112 Uiso 1 1 d DR U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
La La -0.2871 2.4523 '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
O10 La1 O7 147.85(13) 2_545 1_655 ?
O10 La1 O2 94.92(12) 2_545 . ?
O7 La1 O2 72.77(12) 1_655 . ?
O10 La1 O6 94.89(12) 2_545 3_655 ?
O7 La1 O6 82.99(12) 1_655 3_655 ?
O2 La1 O6 148.15(12) . 3_655 ?
O10 La1 O9 83.93(12) 2_545 4_665 ?
O7 La1 O9 117.87(13) 1_655 4_665 ?
O2 La1 O9 71.25(13) . 4_665 ?
O6 La1 O9 140.00(12) 3_655 4_665 ?
O10 La1 O4 73.72(12) 2_545 2_645 ?
O7 La1 O4 74.67(13) 1_655 2_645 ?
O2 La1 O4 77.91(12) . 2_645 ?
O6 La1 O4 75.93(12) 3_655 2_645 ?
O9 La1 O4 139.93(12) 4_665 2_645 ?
O10 La1 O13 74.25(12) 2_545 . ?
O7 La1 O13 133.79(12) 1_655 . ?
O2 La1 O13 139.71(12) . . ?
O6 La1 O13 72.14(12) 3_655 . ?
O9 La1 O13 69.09(12) 4_665 . ?
O4 La1 O13 131.93(12) 2_645 . ?
O10 La1 O14 144.10(13) 2_545 . ?
O7 La1 O14 66.48(13) 1_655 . ?
O2 La1 O14 111.44(13) . . ?
O6 La1 O14 75.67(13) 3_655 . ?
O9 La1 O14 82.16(13) 4_665 . ?
O4 La1 O14 133.93(13) 2_645 . ?
O13 La1 O14 69.88(12) . . ?
O2 C1 O1 123.7(4) . . ?
O2 C1 C2 118.1(4) . . ?
O1 C1 C2 118.2(4) . . ?
C7 C2 C3 119.6(4) . . ?
C7 C2 C1 120.5(4) . . ?
C3 C2 C1 119.8(4) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 O5 117.7(4) . . ?
C3 C4 O5 120.8(4) . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 C8 118.1(4) . . ?
C7 C6 C8 122.0(4) . . ?
C2 C7 C6 120.1(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O4 C8 O3 123.8(5) . . ?
O4 C8 C6 120.4(4) . . ?
O3 C8 C6 115.8(4) . . ?
O7 C9 O6 123.4(4) . . ?
O7 C9 C10 117.8(4) . . ?
O6 C9 C10 118.7(4) . . ?
C11 C10 C15 121.0(4) . . ?
C11 C10 C9 120.4(4) . . ?
C15 C10 C9 118.5(4) . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
O5 C12 C13 115.0(4) . . ?
O5 C12 C11 124.7(4) . . ?
C13 C12 C11 120.3(5) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 O8 119.4(4) . . ?
C15 C14 O8 118.8(4) . . ?
C14 C15 C10 118.3(4) . . ?
C14 C15 H15 120.8 . . ?
C10 C15 H15 120.8 . . ?
O8 C16 C21 123.5(4) . . ?
O8 C16 C17 116.5(4) . . ?
C21 C16 C17 120.0(5) . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 C23 118.6(5) . . ?
C19 C18 C23 120.5(5) . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 C22 120.2(4) . . ?
C19 C20 C22 120.1(4) . . ?
C16 C21 C20 120.3(4) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
O10 C22 O9 123.7(5) . . ?
O10 C22 C20 118.6(4) . . ?
O9 C22 C20 117.6(4) . . ?
O11 C23 O12 122.8(5) . . ?
O11 C23 C18 122.5(5) . . ?
O12 C23 C18 114.7(5) . . ?
C1 O2 La1 137.6(3) . . ?
C8 O3 H3A 109.5 . . ?
C8 O4 La1 145.9(3) . 2_655 ?
C12 O5 C4 118.1(4) . . ?
C9 O6 La1 138.0(3) . 3_655 ?
C9 O7 La1 154.2(3) . 1_455 ?
C16 O8 C14 118.3(4) . . ?
C22 O9 La1 133.3(3) . 4_566 ?
C22 O10 La1 154.3(3) . 2 ?
C23 O12 H12 109.5 . . ?
La1 O13 H13B 125.7 . . ?
La1 O13 H13A 129.2 . . ?
H13B O13 H13A 97.9 . . ?
La1 O14 H14A 120.0 . . ?
La1 O14 H14B 120.0 . . ?
H14A O14 H14B 120.0 . . ?
H15A O15 H15B 105.6 . . ?
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
La1 O10 2.422(4) 2_545 ?
La1 O7 2.430(4) 1_655 ?
La1 O2 2.479(3) . ?
La1 O6 2.493(3) 3_655 ?
La1 O9 2.509(4) 4_665 ?
La1 O4 2.545(3) 2_645 ?
La1 O13 2.555(4) . ?
La1 O14 2.620(4) . ?
C1 O2 1.248(6) . ?
C1 O1 1.266(6) . ?
C1 C2 1.502(6) . ?
C2 C7 1.388(7) . ?
C2 C3 1.395(6) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(7) . ?
C4 O5 1.391(5) . ?
C5 C6 1.387(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(6) . ?
C6 C8 1.493(7) . ?
C7 H7 0.9300 . ?
C8 O4 1.238(6) . ?
C8 O3 1.296(6) . ?
C9 O7 1.251(6) . ?
C9 O6 1.275(6) . ?
C9 C10 1.504(6) . ?
C10 C11 1.381(7) . ?
C10 C15 1.395(6) . ?
C11 C12 1.393(7) . ?
C11 H11 0.9300 . ?
C12 O5 1.378(6) . ?
C12 C13 1.387(6) . ?
C13 C14 1.377(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(7) . ?
C14 O8 1.390(5) . ?
C15 H15 0.9300 . ?
C16 O8 1.375(6) . ?
C16 C21 1.382(7) . ?
C16 C17 1.396(7) . ?
C17 C18 1.371(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(7) . ?
C18 C23 1.485(6) . ?
C19 C20 1.392(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(7) . ?
C20 C22 1.493(7) . ?
C21 H21 0.9300 . ?
C22 O10 1.256(6) . ?
C22 O9 1.262(6) . ?
C23 O11 1.211(6) . ?
C23 O12 1.303(7) . ?
O3 H3A 0.8200 . ?
O4 La1 2.545(3) 2_655 ?
O6 La1 2.493(3) 3_655 ?
O7 La1 2.430(4) 1_455 ?
O9 La1 2.509(4) 4_566 ?
O10 La1 2.422(4) 2 ?
O12 H12 0.8200 . ?
O13 H13B 0.8422 . ?
O13 H13A 0.8016 . ?
O14 H14A 0.9300 . ?
O14 H14B 0.9300 . ?
O15 H15A 0.8196 . ?
O15 H15B 0.8211 . ?
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
O2 C1 C2 C7 3.3(7) . . . . ?
O1 C1 C2 C7 -174.6(5) . . . . ?
O2 C1 C2 C3 -179.8(5) . . . . ?
O1 C1 C2 C3 2.3(7) . . . . ?
C7 C2 C3 C4 3.2(7) . . . . ?
C1 C2 C3 C4 -173.7(4) . . . . ?
C2 C3 C4 C5 -2.6(7) . . . . ?
C2 C3 C4 O5 -178.7(4) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
O5 C4 C5 C6 176.8(4) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C4 C5 C6 C8 -178.5(4) . . . . ?
C3 C2 C7 C6 -1.8(7) . . . . ?
C1 C2 C7 C6 175.2(4) . . . . ?
C5 C6 C7 C2 -0.3(7) . . . . ?
C8 C6 C7 C2 179.1(5) . . . . ?
C5 C6 C8 O4 0.2(7) . . . . ?
C7 C6 C8 O4 -179.2(5) . . . . ?
C5 C6 C8 O3 179.4(4) . . . . ?
C7 C6 C8 O3 0.0(7) . . . . ?
O7 C9 C10 C11 168.1(4) . . . . ?
O6 C9 C10 C11 -10.6(7) . . . . ?
O7 C9 C10 C15 -9.7(7) . . . . ?
O6 C9 C10 C15 171.5(4) . . . . ?
C15 C10 C11 C12 1.9(7) . . . . ?
C9 C10 C11 C12 -175.9(4) . . . . ?
C10 C11 C12 O5 179.1(4) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
O5 C12 C13 C14 179.2(4) . . . . ?
C11 C12 C13 C14 -1.4(7) . . . . ?
C12 C13 C14 C15 1.4(7) . . . . ?
C12 C13 C14 O8 177.9(4) . . . . ?
C13 C14 C15 C10 0.4(7) . . . . ?
O8 C14 C15 C10 -176.3(4) . . . . ?
C11 C10 C15 C14 -2.0(7) . . . . ?
C9 C10 C15 C14 175.8(4) . . . . ?
O8 C16 C17 C18 179.8(5) . . . . ?
C21 C16 C17 C18 1.5(8) . . . . ?
C16 C17 C18 C19 0.2(8) . . . . ?
C16 C17 C18 C23 179.9(5) . . . . ?
C17 C18 C19 C20 -1.9(8) . . . . ?
C23 C18 C19 C20 178.4(5) . . . . ?
C18 C19 C20 C21 2.0(7) . . . . ?
C18 C19 C20 C22 -178.0(4) . . . . ?
O8 C16 C21 C20 -179.6(5) . . . . ?
C17 C16 C21 C20 -1.4(8) . . . . ?
C19 C20 C21 C16 -0.4(7) . . . . ?
C22 C20 C21 C16 179.7(5) . . . . ?
C21 C20 C22 O10 173.9(5) . . . . ?
C19 C20 C22 O10 -6.1(7) . . . . ?
C21 C20 C22 O9 -7.9(7) . . . . ?
C19 C20 C22 O9 172.2(5) . . . . ?
C17 C18 C23 O11 9.6(8) . . . . ?
C19 C18 C23 O11 -170.7(5) . . . . ?
C17 C18 C23 O12 -169.7(5) . . . . ?
C19 C18 C23 O12 10.0(8) . . . . ?
O1 C1 O2 La1 42.1(8) . . . . ?
C2 C1 O2 La1 -135.6(4) . . . . ?
O3 C8 O4 La1 -37.5(9) . . . 2_655 ?
C6 C8 O4 La1 141.7(5) . . . 2_655 ?
C13 C12 O5 C4 -178.1(4) . . . . ?
C11 C12 O5 C4 2.5(7) . . . . ?
C5 C4 O5 C12 111.7(5) . . . . ?
C3 C4 O5 C12 -72.1(6) . . . . ?
O7 C9 O6 La1 -65.8(7) . . . 3_655 ?
C10 C9 O6 La1 112.8(5) . . . 3_655 ?
O6 C9 O7 La1 -46.2(10) . . . 1_455 ?
C10 C9 O7 La1 135.1(6) . . . 1_455 ?
C21 C16 O8 C14 -14.7(7) . . . . ?
C17 C16 O8 C14 167.0(5) . . . . ?
C13 C14 O8 C16 90.3(6) . . . . ?
C15 C14 O8 C16 -93.0(5) . . . . ?
O10 C22 O9 La1 29.4(7) . . . 4_566 ?
C20 C22 O9 La1 -148.7(3) . . . 4_566 ?
O9 C22 O10 La1 102.5(8) . . . 2 ?
C20 C22 O10 La1 -79.4(8) . . . 2 ?
