#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:40:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179857 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015335.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_7015335
loop_
_publ_author_name
'Zhang, Ai-Jiang'
'Wang, Ya-Wen'
'Dou, Wei'
'Dong, Ming'
'Zhang, Yan-Ling'
'Tang, Yu'
'Liu, Wei-Sheng'
'Peng, Yu'
_publ_section_title
;
 Synthesis, crystal structures, luminescent and magnetic properties of
 homodinuclear lanthanide complexes with a flexible tripodal
 carboxylate ligand.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2844
_journal_page_last               2851
_journal_paper_doi               10.1039/c0dt01514h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C100 H92 La2 N6 O26 S2'
_chemical_formula_weight         2135.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.115(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.309(2)
_cell_length_b                   27.404(4)
_cell_length_c                   16.686(3)
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.47
_cell_measurement_theta_min      2.30
_cell_volume                     5875.2(16)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.1138
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27336
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10303
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.5532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                6129
_reflns_number_total             10303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01514h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        5875.2(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015335
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C49B C 0.9646(19) -0.0562(9) 0.8846(18) 0.106(4) Uani 0.447(10) 1 d PU A 2
C48B C 0.9346(17) 0.0328(8) 0.8377(16) 0.089(4) Uani 0.447(10) 1 d PU A 2
N3B N 0.8994(13) -0.0099(6) 0.8710(13) 0.076(3) Uani 0.447(10) 1 d PU A 2
C49A C 1.0022(14) -0.0477(7) 0.9516(14) 0.112(4) Uani 0.553(10) 1 d PU A 1
H49C H 1.0609 -0.0381 0.9966 0.134 Uiso 0.553(10) 1 d PR A 1
H49B H 1.0259 -0.0481 0.9036 0.134 Uiso 0.553(10) 1 d PR A 1
H49A H 0.9619 -0.0681 0.9666 0.134 Uiso 0.553(10) 1 d PR A 1
C48A C 0.9746(14) 0.0389(7) 0.9108(15) 0.112(4) Uani 0.553(10) 1 d PU A 1
H48A H 0.9234 0.0645 0.8979 0.135 Uiso 0.553(10) 1 d PR A 1
H48C H 1.0324 0.0485 0.9549 0.135 Uiso 0.553(10) 1 d PR A 1
H48B H 0.9974 0.0315 0.8619 0.135 Uiso 0.553(10) 1 d PR A 1
N3A N 0.9312(11) -0.0055(5) 0.9279(11) 0.080(3) Uani 0.553(10) 1 d PU A 1
H49E H 1.0302 -0.0422 0.9277 0.096 Uiso 0.447(10) 1 d PR A 2
H49F H 0.9812 -0.0622 0.8367 0.096 Uiso 0.447(10) 1 d PR A 2
H49D H 0.9332 -0.0722 0.9087 0.096 Uiso 0.447(10) 1 d PR A 2
H48D H 0.8839 0.0585 0.8307 0.096 Uiso 0.447(10) 1 d PR A 2
H48E H 0.9979 0.0435 0.8767 0.096 Uiso 0.447(10) 1 d PR A 2
H48F H 0.9489 0.0255 0.7857 0.096 Uiso 0.447(10) 1 d PR A 2
O1 O 0.5921(4) 0.08340(17) 0.8138(3) 0.0589(11) Uani 1 1 d DU A .
C47 C 0.5241(7) 0.1004(3) 0.7595(5) 0.0683(17) Uani 1 1 d DU . .
H47 H 0.4575 0.1000 0.7674 0.082 Uiso 1 1 calc R . .
N2 N 0.5336(7) 0.1194(3) 0.6909(4) 0.0858(19) Uani 1 1 d U . .
C45 C 0.4512(8) 0.1430(4) 0.6302(6) 0.127(3) Uani 1 1 d U . .
H45C H 0.3884 0.1243 0.6223 0.190 Uiso 1 1 calc R . .
H45A H 0.4700 0.1453 0.5786 0.190 Uiso 1 1 calc R . .
H45B H 0.4403 0.1751 0.6493 0.190 Uiso 1 1 calc R . .
C46 C 0.6410(8) 0.1199(4) 0.6789(6) 0.115(3) Uani 1 1 d U . .
H46A H 0.6872 0.1025 0.7236 0.173 Uiso 1 1 calc R . .
H46B H 0.6644 0.1530 0.6784 0.173 Uiso 1 1 calc R . .
H46C H 0.6405 0.1045 0.6272 0.173 Uiso 1 1 calc R . .
O2 O 0.7724(3) 0.02970(17) 0.9133(3) 0.0615(12) Uani 1 1 d DU A .
C50 C 0.8287(6) -0.0052(3) 0.9183(6) 0.087(2) Uani 1 1 d DU . .
H50A H 0.7946 -0.0296 0.9137 0.104 Uiso 0.50 1 d PR A .
H50B H 0.8256 -0.0296 0.9567 0.104 Uiso 0.50 1 d PR . .
La1 La 0.60028(3) 0.042484(12) 0.94963(2) 0.03045(12) Uani 1 1 d U . .
C1 C -0.2229(5) 0.1837(3) 0.8702(5) 0.070(2) Uani 1 1 d U . .
H1A H -0.2735 0.1807 0.9018 0.105 Uiso 1 1 calc R . .
H1B H -0.2164 0.1531 0.8440 0.105 Uiso 1 1 calc R . .
H1C H -0.2449 0.2084 0.8286 0.105 Uiso 1 1 calc R . .
C2 C -0.1183(5) 0.1979(3) 0.9278(4) 0.0523(15) Uani 1 1 d U . .
C3 C -0.0687(5) 0.2396(3) 0.9181(5) 0.0609(16) Uani 1 1 d U . .
H3 H -0.0993 0.2601 0.8740 0.073 Uiso 1 1 calc R . .
C4 C 0.0267(5) 0.2534(3) 0.9716(5) 0.0568(15) Uani 1 1 d U . .
H4 H 0.0597 0.2821 0.9629 0.068 Uiso 1 1 calc R . .
C5 C 0.0704(5) 0.2232(2) 1.0376(4) 0.0468(13) Uani 1 1 d U . .
C6 C 0.0219(5) 0.1807(2) 1.0485(4) 0.0497(14) Uani 1 1 d U . .
H6 H 0.0520 0.1601 1.0926 0.060 Uiso 1 1 calc R . .
C7 C -0.0719(5) 0.1681(3) 0.9937(4) 0.0535(15) Uani 1 1 d U . .
H7 H -0.1043 0.1391 1.0015 0.064 Uiso 1 1 calc R . .
C8 C 0.3406(4) 0.1801(2) 1.0854(4) 0.0400(12) Uani 1 1 d U . .
C9 C 0.2935(5) 0.1743(2) 0.9932(4) 0.0432(12) Uani 1 1 d U . .
H9A H 0.2588 0.2043 0.9705 0.052 Uiso 1 1 calc R . .
H9B H 0.3478 0.1675 0.9657 0.052 Uiso 1 1 calc R . .
C10 C 0.1806(5) 0.1216(2) 0.8962(4) 0.0376(11) Uani 1 1 d U . .
C11 C 0.0918(5) 0.1423(2) 0.8496(4) 0.0445(12) Uani 1 1 d U . .
H11 H 0.0588 0.1664 0.8726 0.053 Uiso 1 1 calc R . .
C12 C 0.0497(5) 0.1280(2) 0.7676(4) 0.0433(12) Uani 1 1 d U . .
C13 C -0.0431(5) 0.1480(3) 0.7159(4) 0.0536(14) Uani 1 1 d U . .
H13 H -0.0783 0.1717 0.7378 0.064 Uiso 1 1 calc R . .
C14 C -0.0827(6) 0.1338(3) 0.6355(5) 0.0640(17) Uani 1 1 d U . .
H14 H -0.1427 0.1484 0.6030 0.077 Uiso 1 1 calc R . .
C15 C -0.0329(6) 0.0976(3) 0.6025(5) 0.0690(17) Uani 1 1 d U . .
H15 H -0.0606 0.0874 0.5481 0.083 Uiso 1 1 calc R . .
C16 C 0.0578(5) 0.0764(3) 0.6498(4) 0.0606(15) Uani 1 1 d U . .
H16 H 0.0904 0.0521 0.6271 0.073 Uiso 1 1 calc R . .
C17 C 0.1011(5) 0.0918(2) 0.7326(4) 0.0460(13) Uani 1 1 d U . .
C18 C 0.1928(5) 0.0710(2) 0.7828(4) 0.0439(12) Uani 1 1 d U . .
H18 H 0.2273 0.0472 0.7605 0.053 Uiso 1 1 calc R . .
C19 C 0.2322(4) 0.0851(2) 0.8637(4) 0.0366(12) Uani 1 1 d U A .
C20 C 0.3275(5) 0.0591(2) 0.9150(4) 0.0379(12) Uani 1 1 d U . .
C21 C 0.3821(5) 0.1306(2) 1.1183(4) 0.0443(11) Uani 1 1 d U . .
H21A H 0.3254 0.1072 1.1078 0.053 Uiso 1 1 calc R . .
H21B H 0.4325 0.1195 1.0895 0.053 Uiso 1 1 calc R . .
C22 C 0.5357(5) 0.1223(2) 1.2308(4) 0.0441(11) Uani 1 1 d U . .
C23 C 0.5965(5) 0.1522(2) 1.2887(4) 0.0507(12) Uani 1 1 d U . .
H23 H 0.5663 0.1784 1.3091 0.061 Uiso 1 1 calc R . .
C24 C 0.7038(5) 0.1443(3) 1.3181(4) 0.0549(13) Uani 1 1 d U . .
C25 C 0.7692(5) 0.1740(3) 1.3804(4) 0.0617(14) Uani 1 1 d U . .
H25 H 0.7405 0.1991 1.4046 0.074 Uiso 1 1 calc R . .
C26 C 0.8747(6) 0.1655(3) 1.4049(5) 0.0744(17) Uani 1 1 d U . .
H26 H 0.9176 0.1857 1.4439 0.089 Uiso 1 1 calc R . .
C27 C 0.9161(6) 0.1277(3) 1.3721(5) 0.0736(17) Uani 1 1 d U . .
H27 H 0.9873 0.1220 1.3902 0.088 Uiso 1 1 calc R . .
C28 C 0.8558(5) 0.0974(3) 1.3125(5) 0.0635(15) Uani 1 1 d U . .
H28 H 0.8866 0.0718 1.2910 0.076 Uiso 1 1 calc R . .
C29 C 0.7487(5) 0.1051(3) 1.2846(4) 0.0511(13) Uani 1 1 d U . .
C30 C 0.6831(5) 0.0754(2) 1.2252(4) 0.0483(12) Uani 1 1 d U . .
H30 H 0.7122 0.0498 1.2023 0.058 Uiso 1 1 calc R . .
C31 C 0.5790(5) 0.0824(2) 1.1999(4) 0.0405(11) Uani 1 1 d U A .
C32 C 0.5132(5) 0.0452(2) 1.1443(4) 0.0392(11) Uani 1 1 d U . .
C33 C 0.4284(4) 0.2183(2) 1.1036(4) 0.0460(12) Uani 1 1 d U . .
H33A H 0.4035 0.2491 1.0770 0.055 Uiso 1 1 calc R . .
H33B H 0.4539 0.2237 1.1629 0.055 Uiso 1 1 calc R . .
C34 C 0.6114(5) 0.2098(2) 1.1092(4) 0.0463(12) Uani 1 1 d U . .
C35 C 0.6408(5) 0.2491(2) 1.1619(4) 0.0510(13) Uani 1 1 d U . .
H35 H 0.5904 0.2707 1.1699 0.061 Uiso 1 1 calc R . .
C36 C 0.7460(5) 0.2568(2) 1.2037(4) 0.0496(12) Uani 1 1 d U . .
C37 C 0.7784(5) 0.2960(3) 1.2589(4) 0.0605(15) Uani 1 1 d U . .
H37 H 0.7293 0.3180 1.2680 0.073 Uiso 1 1 calc R . .
C38 C 0.8794(5) 0.3021(3) 1.2985(5) 0.0618(16) Uani 1 1 d U . .
H38 H 0.8987 0.3280 1.3353 0.074 Uiso 1 1 calc R . .
C39 C 0.9561(6) 0.2703(3) 1.2856(5) 0.0637(16) Uani 1 1 d U . .
H39 H 1.0257 0.2752 1.3130 0.076 Uiso 1 1 calc R . .
C40 C 0.9273(5) 0.2316(3) 1.2318(5) 0.0597(14) Uani 1 1 d U . .
H40 H 0.9777 0.2103 1.2230 0.072 Uiso 1 1 calc R . .
C41 C 0.8219(5) 0.2243(2) 1.1900(4) 0.0489(12) Uani 1 1 d U . .
C42 C 0.7891(5) 0.1850(2) 1.1365(4) 0.0476(11) Uani 1 1 d U . .
H42 H 0.8391 0.1632 1.1283 0.057 Uiso 1 1 calc R . .
C43 C 0.6871(5) 0.1767(2) 1.0955(4) 0.0429(11) Uani 1 1 d U A .
C44 C 0.6623(5) 0.1335(2) 1.0387(4) 0.0419(12) Uani 1 1 d U . .
N1 N 0.2636(4) 0.19492(19) 1.1314(3) 0.0439(11) Uani 1 1 d U . .
H1 H 0.256(5) 0.172(2) 1.171(4) 0.053 Uiso 1 1 d . . .
O4 O 0.5763(3) 0.13093(15) 0.9842(3) 0.0526(10) Uani 1 1 d U A .
O3 O 0.7295(3) 0.09999(15) 1.0455(3) 0.0481(10) Uani 1 1 d U A .
O6 O 0.4412(3) 0.02420(15) 1.1662(3) 0.0449(10) Uani 1 1 d U . .
O5 O 0.5358(3) 0.03366(13) 1.0758(2) 0.0374(9) Uani 1 1 d U . .
O8 O 0.3135(3) 0.03039(15) 0.9695(3) 0.0447(10) Uani 1 1 d U . .
O7 O 0.4118(3) 0.06679(15) 0.8974(3) 0.0458(9) Uani 1 1 d U A .
O10 O 0.5096(3) 0.19877(16) 1.0706(3) 0.0515(10) Uani 1 1 d U . .
O9 O 0.4304(3) 0.13288(15) 1.2058(3) 0.0473(9) Uani 1 1 d U . .
O11 O 0.2203(3) 0.13513(14) 0.9791(3) 0.0418(9) Uani 1 1 d U . .
O13 O 0.1580(4) 0.25013(19) 1.1873(3) 0.0725(15) Uani 1 1 d U . .
O12 O 0.2327(3) 0.27869(16) 1.0735(3) 0.0644(13) Uani 1 1 d U . .
S1 S 0.18615(13) 0.24078(6) 1.11147(12) 0.0515(5) Uani 1 1 d 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'
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'
S S 0.1246 0.1234 '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
N3B C49B H49B 107.5 . . ?
N3B C49B H49A 100.2 . . ?
H49B C49B H49A 87.8 . . ?
N3B C49B H49E 97.8 . . ?
H49A C49B H49E 69.3 . . ?
N3B C49B H49F 106.4 . . ?
H49B C49B H49F 86.7 . . ?
H49A C49B H49F 153.2 . . ?
H49E C49B H49F 108.9 . . ?
N3B C49B H49D 100.4 . . ?
H49B C49B H49D 123.9 . . ?
H49E C49B H49D 108.1 . . ?
H49F C49B H49D 130.1 . . ?
N3B C48B H48A 97.2 . . ?
N3B C48B H48B 99.6 . . ?
H48A C48B H48B 87.6 . . ?
N3B C48B H48D 110.9 . . ?
H48A C48B H48D 54.2 . . ?
H48B C48B H48D 132.6 . . ?
N3B C48B H48E 107.8 . . ?
H48A C48B H48E 63.5 . . ?
H48D C48B H48E 108.6 . . ?
N3B C48B H48F 110.3 . . ?
H48A C48B H48F 152.3 . . ?
H48B C48B H48F 91.1 . . ?
H48D C48B H48F 110.0 . . ?
H48E C48B H48F 109.3 . . ?
C50 N3B C48B 119.2(14) . . ?
C50 N3B C49B 116.1(16) . . ?
C48B N3B C49B 120.6(15) . . ?
N3A C49A H49C 109.0 . . ?
N3A C49A H49B 96.6 . . ?
H49C C49A H49B 106.5 . . ?
N3A C49A H49A 100.5 . . ?
H49C C49A H49A 113.0 . . ?
H49B C49A H49A 128.4 . . ?
N3A C49A H49E 94.9 . . ?
H49C C49A H49E 86.2 . . ?
H49A C49A H49E 149.4 . . ?
N3A C49A H49D 86.6 . . ?
H49C C49A H49D 160.8 . . ?
H49B C49A H49D 82.0 . . ?
H49A C49A H49D 51.2 . . ?
H49E C49A H49D 104.1 . . ?
N3A C48A H48A 111.8 . . ?
N3A C48A H48C 111.9 . . ?
H48A C48A H48C 110.7 . . ?
N3A C48A H48B 103.1 . . ?
H48A C48A H48B 109.0 . . ?
H48C C48A H48B 110.1 . . ?
N3A C48A H48E 126.3 . . ?
H48A C48A H48E 96.9 . . ?
H48C C48A H48E 97.6 . . ?
C50 N3A C48A 115.6(14) . . ?
C50 N3A C49A 126.9(13) . . ?
C48A N3A C49A 117.5(14) . . ?
C47 O1 La1 134.9(5) . . ?
O1 C47 N2 126.7(9) . . ?
O1 C47 H47 116.6 . . ?
N2 C47 H47 116.6 . . ?
C47 N2 C45 124.9(9) . . ?
C47 N2 C46 116.1(8) . . ?
C45 N2 C46 118.8(8) . . ?
N2 C45 H45C 109.5 . . ?
N2 C45 H45A 109.5 . . ?
H45C C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
H45C C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N2 C46 H46A 109.5 . . ?
N2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 O2 La1 132.5(5) . . ?
O2 C50 N3A 127.7(10) . . ?
O2 C50 N3B 122.5(11) . . ?
O2 C50 H50A 109.2 . . ?
N3A C50 H50A 123.0 . . ?
N3B C50 H50A 108.8 . . ?
O2 C50 H50B 118.5 . . ?
N3A C50 H50B 98.1 . . ?
N3B C50 H50B 119.0 . . ?
H50A C50 H50B 48.9 . . ?
O5 La1 O1 150.13(14) . . ?
O5 La1 O8 71.22(13) . 3_657 ?
O1 La1 O8 138.35(14) . 3_657 ?
O5 La1 O7 77.65(13) . . ?
O1 La1 O7 76.37(15) . . ?
O8 La1 O7 132.01(13) 3_657 . ?
O5 La1 O4 78.94(13) . . ?
O1 La1 O4 78.40(15) . . ?
O8 La1 O4 134.90(14) 3_657 . ?
O7 La1 O4 69.66(14) . . ?
O5 La1 O2 136.13(15) . . ?
O1 La1 O2 71.04(16) . . ?
O8 La1 O2 72.84(14) 3_657 . ?
O7 La1 O2 146.22(15) . . ?
O4 La1 O2 111.18(15) . . ?
O5 La1 O3 81.66(13) . . ?
O1 La1 O3 98.81(15) . . ?
O8 La1 O3 90.88(14) 3_657 . ?
O7 La1 O3 119.92(13) . . ?
O4 La1 O3 51.16(13) . . ?
O2 La1 O3 74.56(14) . . ?
O5 La1 O6 120.40(12) . 3_657 ?
O1 La1 O6 72.11(14) . 3_657 ?
O8 La1 O6 79.63(14) 3_657 3_657 ?
O7 La1 O6 85.98(13) . 3_657 ?
O4 La1 O6 145.45(14) . 3_657 ?
O2 La1 O6 75.92(14) . 3_657 ?
O3 La1 O6 150.46(13) . 3_657 ?
O5 La1 O5 72.24(14) . 3_657 ?
O1 La1 O5 109.36(14) . 3_657 ?
O8 La1 O5 70.53(13) 3_657 3_657 ?
O7 La1 O5 65.62(12) . 3_657 ?
O4 La1 O5 130.64(12) . 3_657 ?
O2 La1 O5 117.46(13) . 3_657 ?
O3 La1 O5 151.61(13) . 3_657 ?
O6 La1 O5 49.06(12) 3_657 3_657 ?
O5 La1 C32 97.19(15) . 3_657 ?
O1 La1 C32 89.34(16) . 3_657 ?
O8 La1 C32 75.24(15) 3_657 3_657 ?
O7 La1 C32 73.46(15) . 3_657 ?
O4 La1 C32 142.91(15) . 3_657 ?
O2 La1 C32 97.18(16) . 3_657 ?
O3 La1 C32 165.58(15) . 3_657 ?
O6 La1 C32 24.00(13) 3_657 3_657 ?
O5 La1 C32 25.15(13) 3_657 3_657 ?
O5 La1 La1 38.03(8) . 3_657 ?
O1 La1 La1 136.58(11) . 3_657 ?
O8 La1 La1 66.07(9) 3_657 3_657 ?
O7 La1 La1 66.84(9) . 3_657 ?
O4 La1 La1 107.95(10) . 3_657 ?
O2 La1 La1 136.38(11) . 3_657 ?
O3 La1 La1 118.91(10) . 3_657 ?
O6 La1 La1 82.81(9) 3_657 3_657 ?
O5 La1 La1 34.21(8) 3_657 3_657 ?
C32 La1 La1 59.22(11) 3_657 3_657 ?
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 . . ?
C3 C2 C7 117.7(7) . . ?
C3 C2 C1 122.4(7) . . ?
C7 C2 C1 119.9(7) . . ?
C2 C3 C4 122.8(7) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 118.1(7) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 S1 119.6(6) . . ?
C4 C5 S1 120.2(5) . . ?
C5 C6 C7 119.9(7) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 121.3(7) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N1 C8 C9 113.2(5) . . ?
N1 C8 C21 107.1(5) . . ?
C9 C8 C21 106.9(5) . . ?
N1 C8 C33 107.5(5) . . ?
C9 C8 C33 111.4(5) . . ?
C21 C8 C33 110.6(5) . . ?
O11 C9 C8 109.4(5) . . ?
O11 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
O11 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 O11 120.4(6) . . ?
C11 C10 C19 121.2(6) . . ?
O11 C10 C19 118.4(5) . . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C17 119.3(6) . . ?
C11 C12 C13 123.5(6) . . ?
C17 C12 C13 117.3(6) . . ?
C14 C13 C12 122.7(7) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C15 119.5(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.6(7) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 120.3(7) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C12 118.4(6) . . ?
C18 C17 C16 121.9(6) . . ?
C12 C17 C16 119.6(6) . . ?
C19 C18 C17 121.5(6) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C10 118.8(6) . . ?
C18 C19 C20 118.4(5) . . ?
C10 C19 C20 122.7(6) . . ?
O7 C20 O8 126.1(6) . . ?
O7 C20 C19 117.3(5) . . ?
O8 C20 C19 116.5(5) . . ?
O9 C21 C8 110.7(5) . . ?
O9 C21 H21A 109.5 . . ?
C8 C21 H21A 109.5 . . ?
O9 C21 H21B 109.5 . . ?
C8 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 O9 117.2(6) . . ?
C23 C22 C31 120.5(6) . . ?
O9 C22 C31 122.3(6) . . ?
C22 C23 C24 121.2(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C29 118.5(6) . . ?
C23 C24 C25 122.7(7) . . ?
C29 C24 C25 118.8(6) . . ?
C26 C25 C24 120.1(7) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.0(8) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 122.0(8) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 120.0(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 122.9(7) . . ?
C28 C29 C24 118.9(7) . . ?
C30 C29 C24 118.2(6) . . ?
C31 C30 C29 122.6(6) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C22 118.9(6) . . ?
C30 C31 C32 118.9(6) . . ?
C22 C31 C32 122.1(6) . . ?
O6 C32 O5 121.2(6) . . ?
O6 C32 C31 120.0(5) . . ?
O5 C32 C31 118.7(5) . . ?
O6 C32 La1 58.2(3) . 3_657 ?
O5 C32 La1 63.4(3) . 3_657 ?
C31 C32 La1 170.8(4) . 3_657 ?
O10 C33 C8 106.2(5) . . ?
O10 C33 H33A 110.5 . . ?
C8 C33 H33A 110.5 . . ?
O10 C33 H33B 110.5 . . ?
C8 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
O10 C34 C35 123.5(6) . . ?
O10 C34 C43 116.0(5) . . ?
C35 C34 C43 120.4(6) . . ?
C34 C35 C36 120.9(6) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 122.3(6) . . ?
C37 C36 C41 118.6(6) . . ?
C35 C36 C41 119.1(6) . . ?
C38 C37 C36 120.8(7) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 121.5(7) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 119.3(7) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C41 120.3(7) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 122.2(6) . . ?
C42 C41 C36 118.3(6) . . ?
C40 C41 C36 119.5(6) . . ?
C43 C42 C41 123.5(6) . . ?
C43 C42 H42 118.2 . . ?
C41 C42 H42 118.2 . . ?
C42 C43 C34 117.8(6) . . ?
C42 C43 C44 118.3(6) . . ?
C34 C43 C44 124.0(6) . . ?
O4 C44 O3 120.7(6) . . ?
O4 C44 C43 120.5(6) . . ?
O3 C44 C43 118.8(6) . . ?
C8 N1 S1 126.8(5) . . ?
C8 N1 H1 113(4) . . ?
S1 N1 H1 119(4) . . ?
C44 O4 La1 94.2(4) . . ?
C44 O3 La1 92.7(4) . . ?
C32 O6 La1 97.8(4) . 3_657 ?
C32 O5 La1 159.4(4) . . ?
C32 O5 La1 91.5(3) . 3_657 ?
La1 O5 La1 107.76(13) . 3_657 ?
C20 O8 La1 139.1(4) . 3_657 ?
C20 O7 La1 138.4(4) . . ?
C34 O10 C33 119.1(5) . . ?
C22 O9 C21 116.6(5) . . ?
C10 O11 C9 115.5(4) . . ?
O13 S1 O12 120.1(3) . . ?
O13 S1 N1 105.0(3) . . ?
O12 S1 N1 109.3(3) . . ?
O13 S1 C5 106.4(3) . . ?
O12 S1 C5 106.6(3) . . ?
N1 S1 C5 109.1(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
C49B N3B 1.52(3) . ?
C49B H49B 0.8252 . ?
C49B H49E 1.0496 . ?
C49B H49F 0.8964 . ?
C49B H49D 0.7849 . ?
C48B N3B 1.43(2) . ?
C48B H48B 0.8282 . ?
C48B H48D 0.9626 . ?
C48B H48E 0.9665 . ?
C48B H48F 0.9561 . ?
N3B C50 1.382(17) . ?
C49A N3A 1.48(2) . ?
C49A H49C 0.9684 . ?
C49A H49B 0.9338 . ?
C49A H49A 0.8562 . ?
C49A H49E 0.6298 . ?
C49A H49D 1.2088 . ?
C48A N3A 1.408(19) . ?
C48A H48A 0.9625 . ?
C48A H48C 0.9527 . ?
C48A H48B 0.9631 . ?
C48A H48E 0.7267 . ?
N3A C50 1.331(14) . ?
O1 C47 1.196(8) . ?
O1 La1 2.505(5) . ?
C47 N2 1.293(9) . ?
C47 H47 0.9300 . ?
N2 C45 1.437(10) . ?
N2 C46 1.494(11) . ?
C45 H45C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O2 C50 1.205(8) . ?
O2 La1 2.543(4) . ?
C50 H50A 0.7997 . ?
C50 H50B 0.9342 . ?
La1 O5 2.485(4) . ?
La1 O8 2.513(4) 3_657 ?
La1 O7 2.521(4) . ?
La1 O4 2.531(4) . ?
La1 O3 2.562(4) . ?
La1 O6 2.612(4) 3_657 ?
La1 O5 2.723(4) 3_657 ?
La1 C32 3.045(6) 3_657 ?
La1 La1 4.2086(8) 3_657 ?
C1 C2 1.521(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.351(9) . ?
C2 C7 1.378(9) . ?
C3 C4 1.401(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(8) . ?
C5 S1 1.770(7) . ?
C6 C7 1.385(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.488(7) . ?
C8 C9 1.510(8) . ?
C8 C21 1.512(8) . ?
C8 C33 1.541(8) . ?
C9 O11 1.426(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.357(8) . ?
C10 O11 1.395(7) . ?
C10 C19 1.402(8) . ?
C11 C12 1.392(8) . ?
C11 H11 0.9300 . ?
C12 C17 1.413(8) . ?
C12 C13 1.419(8) . ?
C13 C14 1.365(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.415(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.408(8) . ?
C18 C19 1.369(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.511(8) . ?
C20 O7 1.250(7) . ?
C20 O8 1.253(7) . ?
C21 O9 1.435(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.360(8) . ?
C22 O9 1.386(7) . ?
C22 C31 1.397(8) . ?
C23 C24 1.400(9) . ?
C23 H23 0.9300 . ?
C24 C29 1.414(9) . ?
C24 C25 1.424(9) . ?
C25 C26 1.376(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.354(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.399(8) . ?
C30 C31 1.353(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.498(8) . ?
C32 O6 1.250(7) . ?
C32 O5 1.295(7) . ?
C32 La1 3.045(6) 3_657 ?
C33 O10 1.437(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O10 1.373(7) . ?
C34 C35 1.380(8) . ?
C34 C43 1.419(8) . ?
C35 C36 1.409(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.407(8) . ?
C36 C41 1.409(8) . ?
C37 C38 1.345(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.401(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.408(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(8) . ?
C42 C43 1.370(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.499(8) . ?
C44 O4 1.265(7) . ?
C44 O3 1.266(7) . ?
N1 S1 1.604(5) . ?
N1 H1 0.94(6) . ?
O6 La1 2.612(4) 3_657 ?
O5 La1 2.723(4) 3_657 ?
O8 La1 2.513(4) 3_657 ?
O13 S1 1.433(5) . ?
O12 S1 1.438(5) . ?
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 -0.008 0.000 0.500 806 210 ' '
2 -0.003 0.500 1.000 806 211 ' '
