#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/55/7025555.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_7025555
loop_
_publ_author_name
'Wang, Ya-Wen'
'Zhang, Yan-Ling'
'Dou, Wei'
'Zhang, Ai-Jiang'
'Qin, Wen-Wu'
'Liu, Wei-Sheng'
_publ_section_title
;
 Synthesis, radii dependent self-assembly crystal structures and
 luminescent properties of rare earth (III) complexes with a tripodal
 salicylic derivative.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9013
_journal_page_last               9021
_journal_paper_doi               10.1039/c001780a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C82 H94 La2 N8 O28 S2'
_chemical_formula_weight         1981.6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.509(7)
_cell_angle_beta                 109.630(8)
_cell_angle_gamma                91.613(8)
_cell_formula_units_Z            1
_cell_length_a                   14.721(3)
_cell_length_b                   14.825(3)
_cell_length_c                   15.953(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.59
_cell_measurement_theta_min      2.24
_cell_volume                     3074.0(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16928
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         11314
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                8325
_reflns_number_total             11314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001780a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025555
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
La1 La 0.387354(15) 0.416952(14) 0.872114(13) 0.04599(8) Uani 1 1 d .
S1 S 0.45171(10) 0.13261(8) 1.28424(8) 0.0739(3) Uani 1 1 d .
C1 C 0.8005(5) -0.0555(4) 1.2420(5) 0.135(2) Uani 1 1 d .
H1A H 0.7817 -0.1049 1.1807 0.202 Uiso 1 1 calc R
H1B H 0.8266 -0.0831 1.2904 0.202 Uiso 1 1 calc R
H1C H 0.8490 -0.0069 1.2480 0.202 Uiso 1 1 calc R
C2 C 0.7132(4) -0.0114(3) 1.2529(3) 0.0872(14) Uani 1 1 d .
C3 C 0.7248(4) 0.0823(4) 1.3163(3) 0.1017(16) Uani 1 1 d .
H3 H 0.7874 0.1154 1.3538 0.122 Uiso 1 1 calc R
C4 C 0.6468(4) 0.1257(3) 1.3242(3) 0.0900(14) Uani 1 1 d .
H4 H 0.6562 0.1878 1.3671 0.108 Uiso 1 1 calc R
C5 C 0.5525(4) 0.0775(3) 1.2682(3) 0.0709(12) Uani 1 1 d .
C6 C 0.5407(4) -0.0130(3) 1.2050(3) 0.0714(12) Uani 1 1 d .
H6 H 0.4782 -0.0456 1.1663 0.086 Uiso 1 1 calc R
C7 C 0.6197(4) -0.0565(3) 1.1980(3) 0.0840(14) Uani 1 1 d .
H7 H 0.6097 -0.1185 1.1547 0.101 Uiso 1 1 calc R
C8 C 0.4115(3) 0.2317(2) 1.1590(2) 0.0549(9) Uani 1 1 d .
C9 C 0.4672(3) 0.1797(2) 1.0967(2) 0.0559(9) Uani 1 1 d .
H9A H 0.4688 0.1141 1.0960 0.067 Uiso 1 1 calc R
H9B H 0.4346 0.1777 1.0321 0.067 Uiso 1 1 calc R
C10 C 0.6182(3) 0.1959(2) 1.0773(2) 0.0537(9) Uani 1 1 d .
C11 C 0.6658(3) 0.1173(3) 1.0849(3) 0.0782(13) Uani 1 1 d .
H11 H 0.6591 0.0870 1.1259 0.094 Uiso 1 1 calc R
C12 C 0.7228(4) 0.0844(3) 1.0315(4) 0.0867(14) Uani 1 1 d .
H12 H 0.7560 0.0332 1.0380 0.104 Uiso 1 1 calc R
C13 C 0.7306(3) 0.1270(3) 0.9688(3) 0.0771(13) Uani 1 1 d .
H13 H 0.7679 0.1040 0.9319 0.092 Uiso 1 1 calc R
C14 C 0.6822(3) 0.2051(3) 0.9612(3) 0.0623(10) Uani 1 1 d .
H14 H 0.6869 0.2337 0.9184 0.075 Uiso 1 1 calc R
C15 C 0.6273(2) 0.2409(2) 1.0160(2) 0.0461(8) Uani 1 1 d .
C16 C 0.5797(3) 0.3273(2) 1.0088(2) 0.0493(8) Uani 1 1 d .
C17 C 0.4247(3) 0.3374(2) 1.1694(2) 0.0502(8) Uani 1 1 d .
H17C H 0.4927 0.3655 1.2050 0.060 Uiso 1 1 calc R
H17D H 0.4065 0.3432 1.1073 0.060 Uiso 1 1 calc R
C18 C 0.2959(3) 0.4349(2) 1.1734(2) 0.0515(9) Uani 1 1 d .
C19 C 0.2062(3) 0.4258(3) 1.1801(3) 0.0703(11) Uani 1 1 d .
H19 H 0.1945 0.3905 1.2153 0.084 Uiso 1 1 calc R
C20 C 0.1333(3) 0.4689(4) 1.1347(4) 0.0847(14) Uani 1 1 d .
H20 H 0.0723 0.4625 1.1394 0.102 Uiso 1 1 calc R
C21 C 0.1499(3) 0.5216(3) 1.0822(3) 0.0816(13) Uani 1 1 d .
H21 H 0.1006 0.5503 1.0512 0.098 Uiso 1 1 calc R
C22 C 0.2413(3) 0.5307(3) 1.0765(3) 0.0662(11) Uani 1 1 d .
H22 H 0.2527 0.5651 1.0405 0.079 Uiso 1 1 calc R
C23 C 0.3162(2) 0.4894(2) 1.1236(2) 0.0472(8) Uani 1 1 d .
C24 C 0.4164(3) 0.5105(2) 1.1244(2) 0.0481(8) Uani 1 1 d .
C25 C 0.3020(3) 0.1905(3) 1.1103(3) 0.0692(11) Uani 1 1 d .
H25A H 0.2923 0.1216 1.0969 0.083 Uiso 1 1 calc R
H25B H 0.2666 0.2208 1.1505 0.083 Uiso 1 1 calc R
C26 C 0.1747(3) 0.2240(3) 0.9868(3) 0.0637(10) Uani 1 1 d .
C27 C 0.1017(3) 0.1873(3) 1.0086(3) 0.0792(12) Uani 1 1 d .
H27 H 0.1171 0.1532 1.0501 0.095 Uiso 1 1 calc R
C28 C 0.0080(4) 0.2005(4) 0.9703(4) 0.1009(17) Uani 1 1 d .
H28 H -0.0405 0.1744 0.9848 0.121 Uiso 1 1 calc R
C29 C -0.0156(3) 0.2520(4) 0.9102(4) 0.1027(17) Uani 1 1 d .
H29 H -0.0796 0.2619 0.8842 0.123 Uiso 1 1 calc R
C30 C 0.0580(3) 0.2890(3) 0.8891(3) 0.0838(13) Uani 1 1 d .
H30 H 0.0424 0.3242 0.8486 0.101 Uiso 1 1 calc R
C31 C 0.1541(3) 0.2754(3) 0.9262(3) 0.0611(10) Uani 1 1 d .
C32 C 0.2292(3) 0.3182(3) 0.8987(3) 0.0613(10) Uani 1 1 d .
C33 C 0.4206(5) 0.2200(3) 0.7068(3) 0.0945(16) Uani 1 1 d .
H33 H 0.4845 0.2352 0.7502 0.113 Uiso 1 1 calc R
C34 C 0.4751(7) 0.0902(5) 0.6029(6) 0.189(3) Uani 1 1 d U
H34A H 0.5377 0.1139 0.6530 0.284 Uiso 1 1 calc R
H34B H 0.4792 0.0933 0.5450 0.284 Uiso 1 1 calc R
H34C H 0.4554 0.0247 0.5945 0.284 Uiso 1 1 calc R
C35 C 0.3064(7) 0.1201(5) 0.5566(5) 0.192(4) Uani 1 1 d U
H35A H 0.3090 0.1116 0.4953 0.288 Uiso 1 1 calc R
H35B H 0.2672 0.1690 0.5715 0.288 Uiso 1 1 calc R
H35C H 0.2783 0.0607 0.5561 0.288 Uiso 1 1 calc R
C36 C 0.2760(3) 0.5318(4) 0.7125(3) 0.0733(12) Uani 1 1 d .
H36 H 0.3161 0.5870 0.7594 0.088 Uiso 1 1 calc R
C37 C 0.2083(5) 0.6344(5) 0.6252(5) 0.159(3) Uani 1 1 d .
H37A H 0.1471 0.6546 0.6260 0.191 Uiso 1 1 d R
H37B H 0.2136 0.6289 0.5655 0.191 Uiso 1 1 d R
H37C H 0.2608 0.6811 0.6757 0.191 Uiso 1 1 d R
C38 C 0.1525(5) 0.4628(6) 0.5617(4) 0.148(3) Uani 1 1 d .
H38A H 0.1756 0.4469 0.5099 0.178 Uiso 1 1 d R
H38B H 0.0883 0.4797 0.5415 0.178 Uiso 1 1 d R
H38C H 0.1505 0.4084 0.5816 0.178 Uiso 1 1 d R
C39 C 0.4321(4) 0.5213(4) 0.5964(3) 0.0830(13) Uani 1 1 d .
H39 H 0.4687 0.5154 0.6540 0.100 Uiso 1 1 calc R
C40 C 0.3972(5) 0.3497(4) 0.5372(4) 0.138(2) Uani 1 1 d .
H40A H 0.4374 0.3585 0.6015 0.207 Uiso 1 1 calc R
H40B H 0.4255 0.3105 0.4948 0.207 Uiso 1 1 calc R
H40C H 0.3331 0.3185 0.5233 0.207 Uiso 1 1 calc R
C41 C 0.3356(4) 0.4435(4) 0.4328(3) 0.123(2) Uani 1 1 d .
H41A H 0.3297 0.5087 0.4359 0.184 Uiso 1 1 calc R
H41B H 0.2719 0.4072 0.4103 0.184 Uiso 1 1 calc R
H41C H 0.3685 0.4153 0.3903 0.184 Uiso 1 1 calc R
N1 N 0.4485(2) 0.2271(2) 1.2558(2) 0.0625(8) Uani 1 1 d .
H1 H 0.4708 0.2812 1.3019 0.075 Uiso 1 1 calc R
N2 N 0.2157(3) 0.5415(3) 0.6374(3) 0.0813(11) Uani 1 1 d .
N3 N 0.4038(4) 0.1489(3) 0.6272(3) 0.1116(16) Uani 1 1 d .
N4 N 0.3906(3) 0.4425(3) 0.5253(2) 0.0818(11) Uani 1 1 d .
O1 O 0.3668(2) 0.0647(2) 1.2210(2) 0.0885(9) Uani 1 1 d .
O2 O 0.4717(3) 0.1672(2) 1.3842(2) 0.0948(10) Uani 1 1 d .
O3 O 0.56398(18) 0.22964(16) 1.13383(16) 0.0564(6) Uani 1 1 d .
O4 O 0.51320(17) 0.31818(16) 0.93214(17) 0.0558(6) Uani 1 1 d .
O5 O 0.61267(18) 0.40384(16) 1.07940(16) 0.0594(6) Uani 1 1 d .
O6 O 0.36440(19) 0.38811(17) 1.21839(17) 0.0600(7) Uani 1 1 d .
O7 O 0.48497(18) 0.55089(17) 1.20032(16) 0.0590(6) Uani 1 1 d .
O8 O 0.42777(16) 0.48927(15) 1.04523(15) 0.0516(6) Uani 1 1 d .
O9 O 0.2694(2) 0.2109(2) 1.02447(19) 0.0754(8) Uani 1 1 d .
O10 O 0.31091(19) 0.28975(18) 0.91341(19) 0.0671(7) Uani 1 1 d .
O11 O 0.20988(19) 0.3842(2) 0.8635(2) 0.0729(7) Uani 1 1 d .
O12 O 0.3628(2) 0.26798(18) 0.73024(18) 0.0746(8) Uani 1 1 d .
O13 O 0.2852(2) 0.4553(2) 0.72751(18) 0.0729(8) Uani 1 1 d .
O14 O 0.4273(3) 0.6036(3) 0.5944(2) 0.0997(10) Uani 1 1 d .
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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 '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'
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
O8 La1 O4 78.95(8) . .
O8 La1 O5 69.39(7) . 2_667
O4 La1 O5 131.64(8) . 2_667
O8 La1 O12 148.06(8) . .
O4 La1 O12 75.02(9) . .
O5 La1 O12 142.54(8) 2_667 .
O8 La1 O10 75.82(8) . .
O4 La1 O10 69.93(8) . .
O5 La1 O10 131.30(8) 2_667 .
O12 La1 O10 78.07(9) . .
O8 La1 O13 135.47(8) . .
O4 La1 O13 145.03(8) . .
O5 La1 O13 71.46(8) 2_667 .
O12 La1 O13 73.80(9) . .
O10 La1 O13 117.78(9) . .
O8 La1 O11 85.03(8) . .
O4 La1 O11 120.68(9) . .
O5 La1 O11 92.51(9) 2_667 .
O12 La1 O11 92.53(10) . .
O10 La1 O11 50.77(9) . .
O13 La1 O11 76.27(9) . .
O8 La1 O7 119.27(7) . 2_667
O4 La1 O7 79.85(8) . 2_667
O5 La1 O7 84.78(8) 2_667 2_667
O12 La1 O7 73.94(9) . 2_667
O10 La1 O7 143.08(8) . 2_667
O13 La1 O7 76.68(9) . 2_667
O11 La1 O7 152.23(8) . 2_667
O8 La1 O8 70.85(8) . 2_667
O4 La1 O8 65.66(7) . 2_667
O5 La1 O8 69.81(8) 2_667 2_667
O12 La1 O8 113.37(9) . 2_667
O10 La1 O8 128.20(8) . 2_667
O13 La1 O8 113.83(8) . 2_667
O11 La1 O8 153.76(8) . 2_667
O7 La1 O8 48.56(7) 2_667 2_667
O8 La1 C24 95.63(9) . 2_667
O4 La1 C24 69.85(8) . 2_667
O5 La1 C24 77.76(8) 2_667 2_667
O12 La1 C24 92.52(10) . 2_667
O10 La1 C24 139.77(9) . 2_667
O13 La1 C24 96.08(9) . 2_667
O11 La1 C24 169.25(9) . 2_667
O7 La1 C24 23.87(8) 2_667 2_667
O8 La1 C24 24.78(8) 2_667 2_667
O8 La1 La1 37.22(5) . 2_667
O4 La1 La1 67.90(5) . 2_667
O5 La1 La1 64.70(5) 2_667 2_667
O12 La1 La1 138.71(7) . 2_667
O10 La1 La1 104.62(6) . 2_667
O13 La1 La1 132.58(7) . 2_667
O11 La1 La1 121.57(6) . 2_667
O7 La1 La1 82.12(5) 2_667 2_667
O8 La1 La1 33.63(5) 2_667 2_667
C24 La1 La1 58.41(7) 2_667 2_667
O1 S1 O2 120.1(2) . .
O1 S1 N1 109.19(18) . .
O2 S1 N1 105.07(17) . .
O1 S1 C5 106.3(2) . .
O2 S1 C5 106.5(2) . .
N1 S1 C5 109.37(18) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C7 C2 C3 117.1(5) . .
C7 C2 C1 122.6(5) . .
C3 C2 C1 120.2(5) . .
C4 C3 C2 121.3(5) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 120.2(4) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 118.7(4) . .
C6 C5 S1 121.8(4) . .
C4 C5 S1 119.5(3) . .
C5 C6 C7 120.7(4) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C6 C7 C2 121.9(4) . .
C6 C7 H7 119.1 . .
C2 C7 H7 119.1 . .
N1 C8 C17 107.2(3) . .
N1 C8 C9 113.6(3) . .
C17 C8 C9 107.2(3) . .
N1 C8 C25 109.7(3) . .
C17 C8 C25 109.0(3) . .
C9 C8 C25 109.9(3) . .
O3 C9 C8 109.1(3) . .
O3 C9 H9A 109.9 . .
C8 C9 H9A 109.9 . .
O3 C9 H9B 109.9 . .
C8 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
C15 C10 O3 120.7(3) . .
C15 C10 C11 120.4(3) . .
O3 C10 C11 118.8(3) . .
C12 C11 C10 119.8(4) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C13 C12 C11 120.4(4) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 119.3(4) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C15 C14 C13 121.2(4) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C14 C15 C10 118.8(3) . .
C14 C15 C16 119.7(3) . .
C10 C15 C16 121.5(3) . .
O4 C16 O5 125.7(3) . .
O4 C16 C15 117.2(3) . .
O5 C16 C15 117.0(3) . .
O6 C17 C8 109.7(3) . .
O6 C17 H17C 109.7 . .
C8 C17 H17C 109.7 . .
O6 C17 H17D 109.7 . .
C8 C17 H17D 109.7 . .
H17C C17 H17D 108.2 . .
C19 C18 O6 116.7(4) . .
C19 C18 C23 121.2(4) . .
O6 C18 C23 122.0(3) . .
C18 C19 C20 119.8(4) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C19 C20 C21 120.6(4) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C22 C21 C20 118.9(4) . .
C22 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
C21 C22 C23 121.2(4) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C18 C23 C22 118.2(3) . .
C18 C23 C24 122.5(3) . .
C22 C23 C24 119.1(3) . .
O7 C24 O8 121.5(3) . .
O7 C24 C23 120.3(3) . .
O8 C24 C23 118.1(3) . .
O7 C24 La1 58.97(18) . 2_667
O8 C24 La1 62.87(18) . 2_667
C23 C24 La1 171.5(2) . 2_667
O9 C25 C8 105.9(3) . .
O9 C25 H25A 110.5 . .
C8 C25 H25A 110.5 . .
O9 C25 H25B 110.5 . .
C8 C25 H25B 110.5 . .
H25A C25 H25B 108.7 . .
O9 C26 C31 117.7(4) . .
O9 C26 C27 121.6(4) . .
C31 C26 C27 120.7(4) . .
C28 C27 C26 120.9(5) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C27 C28 C29 120.3(5) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C28 C29 C30 118.5(5) . .
C28 C29 H29 120.8 . .
C30 C29 H29 120.8 . .
C29 C30 C31 122.4(5) . .
C29 C30 H30 118.8 . .
C31 C30 H30 118.8 . .
C26 C31 C30 117.2(4) . .
C26 C31 C32 124.3(4) . .
C30 C31 C32 118.5(4) . .
O10 C32 O11 121.0(4) . .
O10 C32 C31 119.5(4) . .
O11 C32 C31 119.5(4) . .
O12 C33 N3 127.3(6) . .
O12 C33 H33 116.4 . .
N3 C33 H33 116.4 . .
N3 C34 H34A 109.5 . .
N3 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N3 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N3 C35 H35A 109.5 . .
N3 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N3 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O13 C36 N2 125.4(4) . .
O13 C36 H36 117.3 . .
N2 C36 H36 117.3 . .
N2 C37 H37A 111.0 . .
N2 C37 H37B 108.5 . .
H37A C37 H37B 109.5 . .
N2 C37 H37C 109.0 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N2 C38 H38A 109.3 . .
N2 C38 H38B 109.3 . .
H38A C38 H38B 109.5 . .
N2 C38 H38C 109.9 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O14 C39 N4 125.7(5) . .
O14 C39 H39 117.1 . .
N4 C39 H39 117.1 . .
N4 C40 H40A 109.5 . .
N4 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N4 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N4 C41 H41A 109.5 . .
N4 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N4 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C8 N1 S1 127.2(2) . .
C8 N1 H1 116.4 . .
S1 N1 H1 116.4 . .
C36 N2 C38 122.1(5) . .
C36 N2 C37 122.2(5) . .
C38 N2 C37 115.7(5) . .
C33 N3 C35 119.7(6) . .
C33 N3 C34 125.6(7) . .
C35 N3 C34 114.6(5) . .
C39 N4 C41 121.6(5) . .
C39 N4 C40 120.8(5) . .
C41 N4 C40 117.5(4) . .
C10 O3 C9 114.4(3) . .
C16 O4 La1 136.3(2) . .
C16 O5 La1 141.9(2) . 2_667
C18 O6 C17 118.4(2) . .
C24 O7 La1 97.2(2) . 2_667
C24 O8 La1 158.5(2) . .
C24 O8 La1 92.3(2) . 2_667
La1 O8 La1 109.15(8) . 2_667
C26 O9 C25 119.9(3) . .
C32 O10 La1 95.4(2) . .
C32 O11 La1 92.4(2) . .
C33 O12 La1 130.8(3) . .
C36 O13 La1 132.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O8 2.472(2) .
La1 O4 2.519(2) .
La1 O5 2.520(2) 2_667
La1 O12 2.523(3) .
La1 O10 2.535(3) .
La1 O13 2.541(3) .
La1 O11 2.593(3) .
La1 O7 2.618(2) 2_667
La1 O8 2.700(2) 2_667
La1 C24 3.031(4) 2_667
La1 La1 4.2167(9) 2_667
S1 O1 1.426(3) .
S1 O2 1.432(3) .
S1 N1 1.601(3) .
S1 C5 1.768(5) .
C1 C2 1.494(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C7 1.369(7) .
C2 C3 1.400(6) .
C3 C4 1.355(6) .
C3 H3 0.9300 .
C4 C5 1.394(6) .
C4 H4 0.9300 .
C5 C6 1.363(5) .
C6 C7 1.365(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N1 1.479(4) .
C8 C17 1.522(5) .
C8 C9 1.533(5) .
C8 C25 1.542(5) .
C9 O3 1.422(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.383(5) .
C10 O3 1.387(4) .
C10 C11 1.394(5) .
C11 C12 1.381(6) .
C11 H11 0.9300 .
C12 C13 1.373(6) .
C12 H12 0.9300 .
C13 C14 1.393(5) .
C13 H13 0.9300 .
C14 C15 1.379(5) .
C14 H14 0.9300 .
C15 C16 1.495(5) .
C16 O4 1.247(4) .
C16 O5 1.258(4) .
C17 O6 1.447(4) .
C17 H17C 0.9700 .
C17 H17D 0.9700 .
C18 C19 1.367(5) .
C18 O6 1.372(4) .
C18 C23 1.386(5) .
C19 C20 1.377(6) .
C19 H19 0.9300 .
C20 C21 1.384(6) .
C20 H20 0.9300 .
C21 C22 1.383(6) .
C21 H21 0.9300 .
C22 C23 1.389(5) .
C22 H22 0.9300 .
C23 C24 1.494(5) .
C24 O7 1.236(4) .
C24 O8 1.272(4) .
C24 La1 3.031(4) 2_667
C25 O9 1.423(4) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 O9 1.367(5) .
C26 C31 1.375(5) .
C26 C27 1.380(6) .
C27 C28 1.357(6) .
C27 H27 0.9300 .
C28 C29 1.371(7) .
C28 H28 0.9300 .
C29 C30 1.384(7) .
C29 H29 0.9300 .
C30 C31 1.386(6) .
C30 H30 0.9300 .
C31 C32 1.511(5) .
C32 O10 1.258(4) .
C32 O11 1.269(5) .
C33 O12 1.204(6) .
C33 N3 1.308(5) .
C33 H33 0.9300 .
C34 N3 1.456(8) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 N3 1.442(8) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 O13 1.233(5) .
C36 N2 1.283(5) .
C36 H36 0.9300 .
C37 N2 1.454(7) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 N2 1.405(7) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 O14 1.234(5) .
C39 N4 1.296(5) .
C39 H39 0.9300 .
C40 N4 1.450(6) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 N4 1.429(6) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
N1 H1 0.8600 .
O5 La1 2.520(2) 2_667
O7 La1 2.618(2) 2_667
O8 La1 2.700(2) 2_667
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.005 -0.008 1147 314 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139161684
