#------------------------------------------------------------------------------
#$Date: 2021-12-07 04:54:56 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/37/7243751.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_7243751
loop_
_publ_author_name
'Liu, Jian-Jun'
'Fu, Jia-Jia'
'Li, Gui-Jun'
'Liu, Teng'
'Xia, Shu-Biao'
'Cheng, Fei-Xiang'
_publ_section_title
;
 A water-stable photochromic MOF with controllable iodine sorption and
 efficient removal of dichromate
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              7628
_journal_page_last               7634
_journal_paper_doi               10.1039/D1CE00935D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C26 H14 La N2.30 O10.90'
_chemical_formula_sum            'C26 H14 La N2.3 O10.9'
_chemical_formula_weight         671.90
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-12 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                92.007(6)
_cell_angle_beta                 101.500(7)
_cell_angle_gamma                101.086(7)
_cell_formula_units_Z            2
_cell_length_a                   9.3815(8)
_cell_length_b                   12.1909(10)
_cell_length_c                   14.0591(11)
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.7070
_cell_measurement_theta_min      2.6190
_cell_volume                     1541.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11154
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         2.955
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             661
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0507
_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)+(0.0649P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4381
_reflns_number_total             5227
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00935d2.cif
_cod_data_source_block           1-NO3
_cod_depositor_comments          'Adding full bibliography for 7243751.cif.'
_cod_original_formula_sum        'C26 H14 La N2.30 O10.90'
_cod_database_code               7243751
_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, -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 0.92508(3) 0.83416(3) -0.06051(2) 0.03062(15) Uani 1 1 d . . . . .
O6 O 0.7961(4) 1.1711(3) 0.9774(3) 0.0372(10) Uani 1 1 d . . . . .
O5 O 0.8774(4) 1.0318(3) 0.9141(3) 0.0353(10) Uani 1 1 d . . . . .
O7 O 0.2368(4) 1.1076(4) 0.9442(3) 0.0427(11) Uani 1 1 d . . . . .
O8 O 0.1100(4) 0.9510(3) 0.8561(3) 0.0410(10) Uani 1 1 d . . . . .
O4 O 0.0756(4) 0.3080(3) -0.0586(3) 0.0418(10) Uani 1 1 d . . . . .
N1 N 0.3756(5) 0.6586(4) 0.1453(4) 0.0353(12) Uani 1 1 d . . . . .
O3 O 0.1404(6) 0.3209(4) -0.2017(4) 0.0683(16) Uani 1 1 d . . . . .
C5 C 0.2582(6) 0.5156(5) 0.0117(4) 0.0337(14) Uani 1 1 d . . . . .
H5 H 0.1935 0.4810 0.0510 0.040 Uiso 1 1 calc R U . . .
O1 O 0.6715(4) 0.7361(4) -0.1168(4) 0.0570(14) Uani 1 1 d . . . . .
C2 C 0.4482(6) 0.6169(5) -0.1016(4) 0.0333(14) Uani 1 1 d . . . . .
C4 C 0.2487(6) 0.4700(5) -0.0817(4) 0.0338(14) Uani 1 1 d . . . . .
C23 C 0.3549(6) 1.0149(5) 0.8417(4) 0.0309(13) Uani 1 1 d . . . . .
C22 C 0.4983(6) 1.0595(4) 0.8939(4) 0.0296(13) Uani 1 1 d . . . . .
H22 H 0.5125 1.1021 0.9541 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4619(6) 0.6612(5) -0.0083(5) 0.0363(14) Uani 1 1 d . . . . .
H7 H 0.5379 0.7245 0.0179 0.044 Uiso 1 1 calc R U . . .
N2 N 0.4403(5) 0.8926(4) 0.6177(4) 0.0381(12) Uani 1 1 d . . . . .
C6 C 0.3637(6) 0.6128(5) 0.0473(4) 0.0322(14) Uani 1 1 d . . . . .
C21 C 0.6220(6) 1.0418(5) 0.8577(4) 0.0316(14) Uani 1 1 d . . . . .
C24 C 0.3353(6) 0.9575(5) 0.7520(5) 0.0359(14) Uani 1 1 d . . . . .
H24 H 0.2381 0.9260 0.7161 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3390(6) 0.5242(5) -0.1387(4) 0.0330(14) Uani 1 1 d . . . . .
H3 H 0.3260 0.4972 -0.2047 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1460(6) 0.3580(5) -0.1188(5) 0.0398(15) Uani 1 1 d . . . . .
C25 C 0.2235(6) 1.0253(5) 0.8842(4) 0.0309(13) Uani 1 1 d . . . . .
C26 C 0.7747(6) 1.0865(5) 0.9217(4) 0.0315(14) Uani 1 1 d . . . . .
O9 O 0.8461(6) 0.8178(5) -0.2530(4) 0.0743(16) Uani 1 1 d . . . . .
C13 C 0.2507(7) 0.6678(5) 0.1770(5) 0.0433(16) Uani 1 1 d . . . . .
H13 H 0.1563 0.6435 0.1346 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5100(6) 0.6969(5) 0.2051(5) 0.0366(15) Uani 1 1 d . . . . .
H9 H 0.5974 0.6924 0.1821 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4588(6) 0.9460(5) 0.7142(4) 0.0337(14) Uani 1 1 d . . . . .
C20 C 0.6018(6) 0.9860(5) 0.7680(4) 0.0344(14) Uani 1 1 d . . . . .
H20 H 0.6852 0.9748 0.7428 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5229(7) 0.7414(5) 0.2970(5) 0.0416(16) Uani 1 1 d . . . . .
H10 H 0.6182 0.7679 0.3376 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3965(7) 0.7480(5) 0.3310(5) 0.0399(15) Uani 1 1 d . . . . .
C12 C 0.2592(7) 0.7113(5) 0.2686(5) 0.0455(17) Uani 1 1 d . . . . .
H12 H 0.1709 0.7167 0.2901 0.055 Uiso 1 1 calc R U . . .
C1 C 0.5591(7) 0.6696(6) -0.1618(5) 0.0539(19) Uani 1 1 d . . . . .
C17 C 0.3330(7) 0.9149(6) 0.5438(5) 0.0454(17) Uani 1 1 d . . . . .
H17 H 0.2704 0.9639 0.5566 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4089(7) 0.7984(6) 0.4328(5) 0.0447(17) Uani 1 1 d . . . . .
O2 O 0.5340(7) 0.6396(7) -0.2485(4) 0.129(3) Uani 1 1 d . . . . .
O10 O 0.9969(10) 0.6594(6) -0.1393(6) 0.127(3) Uani 1 1 d . . . . .
C18 C 0.3156(7) 0.8673(6) 0.4519(5) 0.0438(16) Uani 1 1 d . . . . .
H18 H 0.2394 0.8815 0.4012 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5159(7) 0.7767(6) 0.5089(5) 0.0488(17) Uani 1 1 d . . . . .
H15 H 0.5816 0.7297 0.4974 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5266(7) 0.8231(6) 0.6002(5) 0.0465(17) Uani 1 1 d . . . . .
H16 H 0.5974 0.8052 0.6526 0.056 Uiso 1 1 calc R U . . .
O11 O 0.856(2) 0.4390(17) -0.4452(16) 0.089(6) Uiso 0.3 1 d . . P . .
O12 O 0.735(3) 0.567(2) -0.357(2) 0.120(8) Uiso 0.3 1 d . . P . .
O13 O 0.981(2) 0.5356(14) -0.2805(14) 0.068(5) Uiso 0.3 1 d . . P . .
N3 N 0.862(4) 0.515(3) -0.356(3) 0.134(12) Uiso 0.3 1 d . . P . .
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'
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'
La La -0.2871 2.4523 '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 O4 82.37(16) . 2_665 ?
O1 La1 O8 132.87(15) . 1_654 ?
O4 La1 O8 137.90(14) 2_665 1_654 ?
O1 La1 O5 96.74(15) . 1_554 ?
O4 La1 O5 141.83(13) 2_665 1_554 ?
O8 La1 O5 66.98(12) 1_654 1_554 ?
O1 La1 O7 70.79(14) . 2_676 ?
O4 La1 O7 75.71(14) 2_665 2_676 ?
O8 La1 O7 131.07(13) 1_654 2_676 ?
O5 La1 O7 68.19(13) 1_554 2_676 ?
O1 La1 O10 85.7(2) . . ?
O4 La1 O10 73.0(2) 2_665 . ?
O8 La1 O10 86.0(2) 1_654 . ?
O5 La1 O10 145.2(2) 1_554 . ?
O7 La1 O10 142.9(2) 2_676 . ?
O1 La1 O9 68.28(16) . . ?
O4 La1 O9 131.89(16) 2_665 . ?
O8 La1 O9 65.64(15) 1_654 . ?
O5 La1 O9 80.87(16) 1_554 . ?
O7 La1 O9 124.33(15) 2_676 . ?
O10 La1 O9 67.8(2) . . ?
O1 La1 O6 148.94(16) . 2_776 ?
O4 La1 O6 70.96(13) 2_665 2_776 ?
O8 La1 O6 67.90(13) 1_654 2_776 ?
O5 La1 O6 114.03(12) 1_554 2_776 ?
O7 La1 O6 115.69(13) 2_676 2_776 ?
O10 La1 O6 71.7(2) . 2_776 ?
O9 La1 O6 118.98(14) . 2_776 ?
O1 La1 O5 145.66(13) . 2_776 ?
O4 La1 O5 84.55(12) 2_665 2_776 ?
O8 La1 O5 75.16(12) 1_654 2_776 ?
O5 La1 O5 74.88(14) 1_554 2_776 ?
O7 La1 O5 75.25(12) 2_676 2_776 ?
O10 La1 O5 120.3(2) . 2_776 ?
O9 La1 O5 139.55(15) . 2_776 ?
O6 La1 O5 48.65(11) 2_776 2_776 ?
O1 La1 C26 158.39(16) . 2_776 ?
O4 La1 C26 77.36(14) 2_665 2_776 ?
O8 La1 C26 68.64(14) 1_654 2_776 ?
O5 La1 C26 94.62(14) 1_554 2_776 ?
O7 La1 C26 96.74(14) 2_676 2_776 ?
O10 La1 C26 95.4(2) . 2_776 ?
O9 La1 C26 131.94(15) . 2_776 ?
O6 La1 C26 23.64(13) 2_776 2_776 ?
O5 La1 C26 25.04(13) 2_776 2_776 ?
O1 La1 La1 127.42(12) . 2_775 ?
O4 La1 La1 114.69(10) 2_665 2_775 ?
O8 La1 La1 66.12(9) 1_654 2_775 ?
O5 La1 La1 38.82(9) 1_554 2_775 ?
O7 La1 La1 66.93(9) 2_676 2_775 ?
O10 La1 La1 146.0(2) . 2_775 ?
O9 La1 La1 113.42(14) . 2_775 ?
O6 La1 La1 79.59(9) 2_776 2_775 ?
O5 La1 La1 36.06(8) 2_776 2_775 ?
C26 La1 La1 57.37(11) 2_776 2_775 ?
C26 O6 La1 96.4(3) . 2_776 ?
C26 O5 La1 137.7(3) . 1_556 ?
C26 O5 La1 91.8(3) . 2_776 ?
La1 O5 La1 105.12(14) 1_556 2_776 ?
C25 O7 La1 134.8(3) . 2_676 ?
C25 O8 La1 134.7(4) . 1_456 ?
C8 O4 La1 145.1(4) . 2_665 ?
C9 N1 C13 119.3(5) . . ?
C9 N1 C6 121.1(5) . . ?
C13 N1 C6 119.6(5) . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 O1 La1 162.5(5) . . ?
C7 C2 C3 120.1(5) . . ?
C7 C2 C1 118.9(5) . . ?
C3 C2 C1 121.0(6) . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 C8 120.1(5) . . ?
C5 C4 C8 120.5(5) . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 C25 120.4(5) . . ?
C22 C23 C25 120.2(5) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C2 C7 C6 119.3(5) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C16 N2 C17 119.9(5) . . ?
C16 N2 C19 120.8(5) . . ?
C17 N2 C19 119.4(5) . . ?
C7 C6 C5 120.6(5) . . ?
C7 C6 N1 120.2(5) . . ?
C5 C6 N1 119.2(5) . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 C26 122.8(5) . . ?
C22 C21 C26 117.2(5) . . ?
C23 C24 C19 119.8(5) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
O3 C8 O4 125.1(6) . . ?
O3 C8 C4 118.5(6) . . ?
O4 C8 C4 116.4(6) . . ?
O8 C25 O7 125.9(5) . . ?
O8 C25 C23 116.2(5) . . ?
O7 C25 C23 117.9(5) . . ?
O6 C26 O5 123.0(5) . . ?
O6 C26 C21 120.3(5) . . ?
O5 C26 C21 116.7(5) . . ?
O6 C26 La1 60.0(3) . 2_776 ?
O5 C26 La1 63.2(3) . 2_776 ?
C21 C26 La1 176.1(4) . 2_776 ?
N1 C13 C12 120.6(6) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N1 C9 C10 121.7(5) . . ?
N1 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C20 C19 C24 120.8(5) . . ?
C20 C19 N2 118.6(5) . . ?
C24 C19 N2 120.6(5) . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C9 C10 C11 119.5(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 118.6(6) . . ?
C10 C11 C14 120.1(6) . . ?
C12 C11 C14 121.3(6) . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
O2 C1 O1 125.2(6) . . ?
O2 C1 C2 118.2(6) . . ?
O1 C1 C2 116.5(6) . . ?
C18 C17 N2 120.3(6) . . ?
C18 C17 H17 119.8 . . ?
N2 C17 H17 119.8 . . ?
C18 C14 C15 118.6(6) . . ?
C18 C14 C11 121.2(6) . . ?
C15 C14 C11 120.2(6) . . ?
C17 C18 C14 119.9(6) . . ?
C17 C18 H18 120.1 . . ?
C14 C18 H18 120.1 . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N2 C16 C15 121.5(7) . . ?
N2 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
O13 N3 O12 121(3) . . ?
O13 N3 O11 122(3) . . ?
O12 N3 O11 117(3) . . ?
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 2.409(4) . ?
La1 O4 2.452(4) 2_665 ?
La1 O8 2.528(4) 1_654 ?
La1 O5 2.558(4) 1_554 ?
La1 O7 2.608(4) 2_676 ?
La1 O10 2.627(7) . ?
La1 O9 2.649(5) . ?
La1 O6 2.658(4) 2_776 ?
La1 O5 2.724(4) 2_776 ?
La1 C26 3.051(6) 2_776 ?
La1 La1 4.1951(7) 2_775 ?
O6 C26 1.231(7) . ?
O6 La1 2.658(4) 2_776 ?
O5 C26 1.292(7) . ?
O5 La1 2.558(4) 1_556 ?
O5 La1 2.724(4) 2_776 ?
O7 C25 1.259(7) . ?
O7 La1 2.608(4) 2_676 ?
O8 C25 1.244(7) . ?
O8 La1 2.528(4) 1_456 ?
O4 C8 1.276(7) . ?
O4 La1 2.452(4) 2_665 ?
N1 C9 1.356(7) . ?
N1 C13 1.357(7) . ?
N1 C6 1.443(7) . ?
O3 C8 1.222(7) . ?
C5 C4 1.387(8) . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
O1 C1 1.240(7) . ?
C2 C7 1.374(8) . ?
C2 C3 1.378(8) . ?
C2 C1 1.530(8) . ?
C4 C3 1.375(8) . ?
C4 C8 1.519(8) . ?
C23 C24 1.382(8) . ?
C23 C22 1.393(8) . ?
C23 C25 1.498(8) . ?
C22 C21 1.406(7) . ?
C22 H22 0.9500 . ?
C7 C6 1.385(8) . ?
C7 H7 0.9500 . ?
N2 C16 1.328(8) . ?
N2 C17 1.370(8) . ?
N2 C19 1.447(7) . ?
C21 C20 1.372(8) . ?
C21 C26 1.520(8) . ?
C24 C19 1.395(8) . ?
C24 H24 0.9500 . ?
C3 H3 0.9500 . ?
C26 La1 3.051(6) 2_776 ?
C13 C12 1.357(9) . ?
C13 H13 0.9500 . ?
C9 C10 1.358(9) . ?
C9 H9 0.9500 . ?
C19 C20 1.388(8) . ?
C20 H20 0.9500 . ?
C10 C11 1.378(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(9) . ?
C11 C14 1.511(9) . ?
C12 H12 0.9500 . ?
C1 O2 1.223(8) . ?
C17 C18 1.363(9) . ?
C17 H17 0.9500 . ?
C14 C18 1.380(9) . ?
C14 C15 1.384(9) . ?
C18 H18 0.9500 . ?
C15 C16 1.362(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O11 N3 1.51(4) . ?
O12 N3 1.45(4) . ?
O13 N3 1.36(4) . ?
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
C6 C5 C4 C3 -2.8(9) . . . . ?
C6 C5 C4 C8 173.7(5) . . . . ?
C24 C23 C22 C21 -3.0(8) . . . . ?
C25 C23 C22 C21 174.7(5) . . . . ?
C3 C2 C7 C6 -1.0(9) . . . . ?
C1 C2 C7 C6 -178.8(6) . . . . ?
C2 C7 C6 C5 4.3(9) . . . . ?
C2 C7 C6 N1 -179.5(5) . . . . ?
C4 C5 C6 C7 -2.4(9) . . . . ?
C4 C5 C6 N1 -178.6(5) . . . . ?
C9 N1 C6 C7 -39.2(8) . . . . ?
C13 N1 C6 C7 138.2(6) . . . . ?
C9 N1 C6 C5 137.1(6) . . . . ?
C13 N1 C6 C5 -45.5(8) . . . . ?
C23 C22 C21 C20 3.9(8) . . . . ?
C23 C22 C21 C26 -176.1(5) . . . . ?
C22 C23 C24 C19 -0.7(9) . . . . ?
C25 C23 C24 C19 -178.4(5) . . . . ?
C5 C4 C3 C2 6.2(9) . . . . ?
C8 C4 C3 C2 -170.4(6) . . . . ?
C7 C2 C3 C4 -4.3(9) . . . . ?
C1 C2 C3 C4 173.5(6) . . . . ?
La1 O4 C8 O3 81.8(9) 2_665 . . . ?
La1 O4 C8 C4 -95.6(7) 2_665 . . . ?
C3 C4 C8 O3 -3.7(9) . . . . ?
C5 C4 C8 O3 179.7(6) . . . . ?
C3 C4 C8 O4 173.8(5) . . . . ?
C5 C4 C8 O4 -2.7(9) . . . . ?
La1 O8 C25 O7 -45.4(9) 1_456 . . . ?
La1 O8 C25 C23 135.0(5) 1_456 . . . ?
La1 O7 C25 O8 9.4(10) 2_676 . . . ?
La1 O7 C25 C23 -170.9(4) 2_676 . . . ?
C24 C23 C25 O8 25.1(8) . . . . ?
C22 C23 C25 O8 -152.5(5) . . . . ?
C24 C23 C25 O7 -154.6(6) . . . . ?
C22 C23 C25 O7 27.8(8) . . . . ?
La1 O6 C26 O5 -4.5(6) 2_776 . . . ?
La1 O6 C26 C21 175.5(4) 2_776 . . . ?
La1 O5 C26 O6 119.3(5) 1_556 . . . ?
La1 O5 C26 O6 4.4(6) 2_776 . . . ?
La1 O5 C26 C21 -60.7(7) 1_556 . . . ?
La1 O5 C26 C21 -175.7(4) 2_776 . . . ?
La1 O5 C26 La1 114.9(5) 1_556 . . 2_776 ?
C20 C21 C26 O6 149.4(6) . . . . ?
C22 C21 C26 O6 -30.6(8) . . . . ?
C20 C21 C26 O5 -30.6(8) . . . . ?
C22 C21 C26 O5 149.5(5) . . . . ?
C9 N1 C13 C12 -2.1(9) . . . . ?
C6 N1 C13 C12 -179.6(6) . . . . ?
C13 N1 C9 C10 1.8(9) . . . . ?
C6 N1 C9 C10 179.2(6) . . . . ?
C23 C24 C19 C20 3.7(9) . . . . ?
C23 C24 C19 N2 -176.0(5) . . . . ?
C16 N2 C19 C20 40.9(8) . . . . ?
C17 N2 C19 C20 -138.7(6) . . . . ?
C16 N2 C19 C24 -139.5(6) . . . . ?
C17 N2 C19 C24 41.0(8) . . . . ?
C22 C21 C20 C19 -1.0(9) . . . . ?
C26 C21 C20 C19 179.0(5) . . . . ?
C24 C19 C20 C21 -2.8(9) . . . . ?
N2 C19 C20 C21 176.8(5) . . . . ?
N1 C9 C10 C11 0.1(10) . . . . ?
C9 C10 C11 C12 -1.8(10) . . . . ?
C9 C10 C11 C14 -179.4(6) . . . . ?
N1 C13 C12 C11 0.5(10) . . . . ?
C10 C11 C12 C13 1.5(10) . . . . ?
C14 C11 C12 C13 179.0(6) . . . . ?
La1 O1 C1 O2 -40(2) . . . . ?
La1 O1 C1 C2 137.0(14) . . . . ?
C7 C2 C1 O2 -170.2(8) . . . . ?
C3 C2 C1 O2 12.0(11) . . . . ?
C7 C2 C1 O1 13.0(10) . . . . ?
C3 C2 C1 O1 -164.8(6) . . . . ?
C16 N2 C17 C18 -0.9(9) . . . . ?
C19 N2 C17 C18 178.7(6) . . . . ?
C10 C11 C14 C18 139.8(7) . . . . ?
C12 C11 C14 C18 -37.7(10) . . . . ?
C10 C11 C14 C15 -39.6(9) . . . . ?
C12 C11 C14 C15 142.9(7) . . . . ?
N2 C17 C18 C14 -1.6(10) . . . . ?
C15 C14 C18 C17 1.9(10) . . . . ?
C11 C14 C18 C17 -177.5(6) . . . . ?
C18 C14 C15 C16 0.2(10) . . . . ?
C11 C14 C15 C16 179.7(6) . . . . ?
C17 N2 C16 C15 3.1(10) . . . . ?
C19 N2 C16 C15 -176.5(6) . . . . ?
C14 C15 C16 N2 -2.7(11) . . . . ?
