#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:50:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180358 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202722.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_7202722
loop_
_publ_author_name
'Hendrik Bußkamp'
'Glen B. Deacon'
'Matthias Hilder'
'Peter C. Junk'
'Ulrich H. Kynast'
'Winnie W. Lee'
'David R. Turner'
_publ_section_title
;
 Structural variations in rare earth benzoate complexes : Part I.
 Lanthanum
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              394
_journal_paper_doi               10.1039/b700980a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C68 H90 La2 O16 S4'
_chemical_formula_sum            'C68 H90 La2 O16 S4'
_chemical_formula_weight         1569.46
_chemical_name_common
;bis(bis(dimethylsulphoxide)tris(2,4,6-
trimethylbenzoato)lanthanum (iii))
;
_chemical_name_systematic
;
bis[bis(dimethylsulphoxide)tris(2,4,6-trimethylbenzoato)lanthanum
(III)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 118.495(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5545(2)
_cell_length_b                   19.5508(2)
_cell_length_c                   16.9228(2)
_cell_measurement_temperature    123(1)
_cell_volume                     7430.59(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30729
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.7800
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8497
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                5616
_reflns_number_total             8497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700980a.txt
_cod_data_source_block           HB28DMSO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7430.58(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7202722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
La1 La 0.069548(9) 0.330238(10) 0.389163(14) 0.04094(10) Uani 1 1 d . . .
O1 O 0.10911(14) 0.38444(14) 0.54900(18) 0.0670(8) Uani 1 1 d . C .
C1 C 0.12488(19) 0.3280(2) 0.5887(3) 0.0533(10) Uani 1 1 d . . .
S1 S 0.23424(6) 0.35235(8) 0.48106(9) 0.0765(4) Uani 1 1 d D A 1
C31 C 0.2717(3) 0.4297(3) 0.4850(5) 0.144(3) Uani 1 1 d D A 1
H31A H 0.2510 0.4528 0.4267 0.216 Uiso 1 1 calc R A 1
H31B H 0.3127 0.4195 0.4986 0.216 Uiso 1 1 calc R A 1
H31C H 0.2721 0.4594 0.5319 0.216 Uiso 1 1 calc R A 1
C32 C 0.2535(3) 0.3062(3) 0.4098(4) 0.118(2) Uani 1 1 d D A 1
H32A H 0.2253 0.2684 0.3822 0.177 Uiso 1 1 calc R A 1
H32B H 0.2938 0.2879 0.4447 0.177 Uiso 1 1 calc R A 1
H32C H 0.2519 0.3365 0.3626 0.177 Uiso 1 1 calc R A 1
S2A S 0.05560(10) 0.50924(9) 0.4401(2) 0.1019(12) Uani 0.775(6) 1 d PD B 1
C33A C 0.0229(4) 0.5853(4) 0.3792(9) 0.210(13) Uani 0.775(6) 1 d PD B 1
H33A H -0.0205 0.5803 0.3471 0.315 Uiso 0.775(6) 1 calc PR B 1
H33B H 0.0374 0.5935 0.3358 0.315 Uiso 0.775(6) 1 calc PR B 1
H33C H 0.0339 0.6239 0.4209 0.315 Uiso 0.775(6) 1 calc PR B 1
C34A C 0.1304(2) 0.5347(3) 0.4887(5) 0.175(8) Uani 0.775(6) 1 d PD B 1
H34A H 0.1559 0.4977 0.5265 0.262 Uiso 0.775(6) 1 calc PR B 1
H34B H 0.1363 0.5756 0.5256 0.262 Uiso 0.775(6) 1 calc PR B 1
H34C H 0.1407 0.5451 0.4411 0.262 Uiso 0.775(6) 1 calc PR B 1
O2 O 0.11973(14) 0.27396(14) 0.54703(19) 0.0662(8) Uani 1 1 d . C .
C2A C 0.1582(5) 0.3312(8) 0.6937(6) 0.050(3) Uani 0.598(18) 1 d PD C 1
C3A C 0.1275(6) 0.3022(6) 0.7382(8) 0.066(4) Uani 0.598(18) 1 d PD C 1
C4A C 0.1558(9) 0.3096(11) 0.8311(11) 0.087(5) Uani 0.598(18) 1 d PD C 1
H4A H 0.1367 0.2916 0.8629 0.105 Uiso 0.598(18) 1 calc PR C 1
C5A C 0.2108(7) 0.3419(8) 0.8802(7) 0.085(5) Uani 0.598(18) 1 d PD C 1
C6A C 0.2366(5) 0.3683(6) 0.8360(6) 0.070(3) Uani 0.598(18) 1 d PD C 1
H6A H 0.2736 0.3909 0.8698 0.084 Uiso 0.598(18) 1 calc PR C 1
C7A C 0.2127(6) 0.3653(7) 0.7415(5) 0.050(3) Uani 0.598(18) 1 d PD C 1
C8A C 0.0678(8) 0.2684(10) 0.6816(11) 0.092(6) Uani 0.598(18) 1 d PD C 1
H8A1 H 0.0739 0.2227 0.6637 0.138 Uiso 0.598(18) 1 calc PR C 1
H8A2 H 0.0443 0.2961 0.6278 0.138 Uiso 0.598(18) 1 calc PR C 1
H8A3 H 0.0465 0.2646 0.7166 0.138 Uiso 0.598(18) 1 calc PR C 1
C9A C 0.2383(8) 0.3460(8) 0.9827(5) 0.125(6) Uani 0.598(18) 1 d PD C 1
H9A1 H 0.2260 0.3060 1.0048 0.188 Uiso 0.598(18) 1 calc PR C 1
H9A2 H 0.2247 0.3878 0.9993 0.188 Uiso 0.598(18) 1 calc PR C 1
H9A3 H 0.2818 0.3467 1.0097 0.188 Uiso 0.598(18) 1 calc PR C 1
C10A C 0.2461(6) 0.3914(11) 0.6939(10) 0.075(4) Uani 0.598(18) 1 d PD C 1
H10A H 0.2640 0.3528 0.6787 0.113 Uiso 0.598(18) 1 calc PR C 1
H10B H 0.2774 0.4231 0.7334 0.113 Uiso 0.598(18) 1 calc PR C 1
H10C H 0.2183 0.4153 0.6387 0.113 Uiso 0.598(18) 1 calc PR C 1
C2B C 0.1354(9) 0.3216(11) 0.6805(7) 0.046(4) Uani 0.402(18) 1 d PD C 2
C3B C 0.0950(10) 0.2883(11) 0.7052(13) 0.099(17) Uani 0.402(18) 1 d PD C 2
C4B C 0.1125(11) 0.2880(10) 0.7966(14) 0.109(9) Uani 0.402(18) 1 d PD C 2
H4B H 0.0852 0.2717 0.8152 0.130 Uiso 0.402(18) 1 calc PR C 2
C5B C 0.1683(12) 0.3104(16) 0.8625(10) 0.108(18) Uani 0.402(18) 1 d PD C 2
C6B C 0.2046(10) 0.3376(11) 0.8363(7) 0.094(10) Uani 0.402(18) 1 d PD C 2
H6B H 0.2418 0.3545 0.8814 0.113 Uiso 0.402(18) 1 calc PR C 2
C7B C 0.1920(9) 0.3433(8) 0.7455(8) 0.054(5) Uani 0.402(18) 1 d PD C 2
C8B C 0.0365(10) 0.2616(11) 0.6314(15) 0.100(7) Uani 0.402(18) 1 d PD C 2
H8B1 H 0.0309 0.2141 0.6445 0.150 Uiso 0.402(18) 1 calc PR C 2
H8B2 H 0.0370 0.2634 0.5739 0.150 Uiso 0.402(18) 1 calc PR C 2
H8B3 H 0.0038 0.2898 0.6278 0.150 Uiso 0.402(18) 1 calc PR C 2
C9B C 0.1835(15) 0.3059(13) 0.9615(9) 0.188(19) Uani 0.402(18) 1 d PD C 2
H9B1 H 0.2070 0.2646 0.9884 0.282 Uiso 0.402(18) 1 calc PR C 2
H9B2 H 0.1466 0.3039 0.9658 0.282 Uiso 0.402(18) 1 calc PR C 2
H9B3 H 0.2065 0.3463 0.9937 0.282 Uiso 0.402(18) 1 calc PR C 2
C10B C 0.2342(7) 0.3766(11) 0.7180(10) 0.062(7) Uani 0.402(18) 1 d PD C 2
H10D H 0.2459 0.3433 0.6861 0.093 Uiso 0.402(18) 1 calc PR C 2
H10E H 0.2697 0.3927 0.7717 0.093 Uiso 0.402(18) 1 calc PR C 2
H10F H 0.2144 0.4155 0.6784 0.093 Uiso 0.402(18) 1 calc PR C 2
O3 O -0.04909(11) 0.34317(12) 0.27166(17) 0.0450(6) Uani 1 1 d . . .
O4 O -0.02010(12) 0.34513(14) 0.41632(18) 0.0556(7) Uani 1 1 d . . .
O5 O 0.11563(12) 0.21361(13) 0.37803(19) 0.0546(7) Uani 1 1 d . . .
O6 O 0.02490(12) 0.21237(13) 0.3615(2) 0.0586(7) Uani 1 1 d . . .
O7 O 0.05061(14) 0.45742(14) 0.3681(2) 0.0674(9) Uani 1 1 d . . .
O8 O 0.17034(12) 0.36890(16) 0.4268(2) 0.0728(9) Uani 1 1 d . . .
C11 C -0.06060(17) 0.34840(17) 0.3362(3) 0.0421(9) Uani 1 1 d . . .
C12 C -0.12327(16) 0.35929(19) 0.3186(2) 0.0432(9) Uani 1 1 d . . .
C13 C -0.15180(18) 0.3066(2) 0.3409(3) 0.0489(9) Uani 1 1 d . . .
C14 C -0.2095(2) 0.3171(2) 0.3257(3) 0.0586(11) Uani 1 1 d . . .
H14 H -0.2292 0.2814 0.3391 0.070 Uiso 1 1 calc R . .
C15 C -0.23912(18) 0.3779(3) 0.2916(3) 0.0617(12) Uani 1 1 d . . .
C16 C -0.20980(19) 0.4294(2) 0.2726(3) 0.0572(11) Uani 1 1 d . . .
H16 H -0.2296 0.4718 0.2502 0.069 Uiso 1 1 calc R . .
C17 C -0.15188(17) 0.42109(19) 0.2854(3) 0.0474(9) Uani 1 1 d . . .
C18 C -0.1207(2) 0.2399(2) 0.3805(4) 0.0789(15) Uani 1 1 d . . .
H18A H -0.0936 0.2458 0.4449 0.118 Uiso 1 1 calc R . .
H18B H -0.0978 0.2257 0.3504 0.118 Uiso 1 1 calc R . .
H18C H -0.1503 0.2048 0.3719 0.118 Uiso 1 1 calc R . .
C19 C -0.1220(2) 0.4799(2) 0.2650(3) 0.0676(12) Uani 1 1 d . . .
H19A H -0.1239 0.5209 0.2969 0.101 Uiso 1 1 calc R . .
H19B H -0.1424 0.4887 0.2001 0.101 Uiso 1 1 calc R . .
H19C H -0.0802 0.4683 0.2848 0.101 Uiso 1 1 calc R . .
C20 C -0.3031(2) 0.3879(4) 0.2743(4) 0.103(2) Uani 1 1 d . . .
H20A H -0.3168 0.4339 0.2503 0.154 Uiso 0.50 1 calc PR . .
H20B H -0.3045 0.3824 0.3308 0.154 Uiso 0.50 1 calc PR . .
H20C H -0.3290 0.3538 0.2307 0.154 Uiso 0.50 1 calc PR . .
H20D H -0.3168 0.3462 0.2909 0.154 Uiso 0.50 1 calc PR . .
H20E H -0.3290 0.3977 0.2104 0.154 Uiso 0.50 1 calc PR . .
H20F H -0.3045 0.4263 0.3105 0.154 Uiso 0.50 1 calc PR . .
C21 C 0.07067(17) 0.18154(19) 0.3711(3) 0.0471(10) Uani 1 1 d . . .
C22 C 0.07177(16) 0.10506(19) 0.3766(3) 0.0510(11) Uani 1 1 d . . .
C23 C 0.06368(19) 0.0732(2) 0.4444(3) 0.0652(12) Uani 1 1 d . . .
C24 C 0.0660(2) 0.0014(2) 0.4489(4) 0.0802(15) Uani 1 1 d . . .
H24 H 0.0616 -0.0205 0.4956 0.096 Uiso 1 1 calc R . .
C25 C 0.0742(2) -0.0384(3) 0.3895(4) 0.0876(18) Uani 1 1 d . . .
C26 C 0.0816(2) -0.0058(2) 0.3226(4) 0.0758(15) Uani 1 1 d . . .
H26 H 0.0870 -0.0328 0.2804 0.091 Uiso 1 1 calc R . .
C27 C 0.08132(17) 0.0658(2) 0.3152(3) 0.0562(11) Uani 1 1 d . . .
C28 C 0.0538(3) 0.1129(3) 0.5116(4) 0.0855(16) Uani 1 1 d . . .
H28A H 0.0818 0.1513 0.5338 0.128 Uiso 1 1 calc R . .
H28B H 0.0602 0.0830 0.5619 0.128 Uiso 1 1 calc R . .
H28C H 0.0129 0.1303 0.4830 0.128 Uiso 1 1 calc R . .
C29 C 0.0903(2) 0.0985(2) 0.2425(3) 0.0706(13) Uani 1 1 d . . .
H29A H 0.1281 0.1236 0.2695 0.106 Uiso 1 1 calc R . .
H29B H 0.0575 0.1303 0.2082 0.106 Uiso 1 1 calc R . .
H29C H 0.0912 0.0631 0.2022 0.106 Uiso 1 1 calc R . .
C30 C 0.0749(2) -0.1189(2) 0.3997(3) 0.146(3) Uani 1 1 d . . .
H30A H 0.0812 -0.1404 0.3526 0.219 Uiso 0.50 1 calc PR . .
H30B H 0.0367 -0.1342 0.3940 0.219 Uiso 0.50 1 calc PR . .
H30C H 0.1071 -0.1321 0.4589 0.219 Uiso 0.50 1 calc PR . .
H30D H 0.0688 -0.1308 0.4511 0.219 Uiso 0.50 1 calc PR . .
H30E H 0.1133 -0.1369 0.4096 0.219 Uiso 0.50 1 calc PR . .
H30F H 0.0429 -0.1390 0.3448 0.219 Uiso 0.50 1 calc PR . .
S2B S 0.0646(2) 0.5323(2) 0.3896(3) 0.079(3) Uani 0.225(6) 1 d PR B 2
C33B C 0.0229(4) 0.5853(4) 0.3792(9) 0.23(3) Uani 0.225(6) 1 d P B 2
H33D H -0.0128 0.5803 0.3207 0.343 Uiso 0.225(6) 1 calc PR B 2
H33E H 0.0411 0.6300 0.3824 0.343 Uiso 0.225(6) 1 calc PR B 2
H33F H 0.0121 0.5816 0.4272 0.343 Uiso 0.225(6) 1 calc PR B 2
C34B C 0.1304(2) 0.5347(3) 0.4887(5) 0.125(11) Uani 0.225(6) 1 d P B 2
H34D H 0.1560 0.4969 0.4900 0.187 Uiso 0.225(6) 1 calc PR B 2
H34E H 0.1222 0.5303 0.5394 0.187 Uiso 0.225(6) 1 calc PR B 2
H34F H 0.1505 0.5783 0.4932 0.187 Uiso 0.225(6) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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
O8 La1 O6 131.02(10) . . ?
O8 La1 O7 80.82(11) . . ?
O6 La1 O7 146.79(10) . . ?
O8 La1 O3 84.32(10) . 2 ?
O6 La1 O3 92.81(9) . 2 ?
O7 La1 O3 79.78(9) . 2 ?
O8 La1 O4 146.66(10) . . ?
O6 La1 O4 76.82(9) . . ?
O7 La1 O4 77.61(10) . . ?
O3 La1 O4 116.04(8) 2 . ?
O8 La1 O2 85.50(11) . . ?
O6 La1 O2 76.13(9) . . ?
O7 La1 O2 122.02(9) . . ?
O3 La1 O2 153.97(9) 2 . ?
O4 La1 O2 84.74(9) . . ?
O8 La1 O5 80.48(9) . . ?
O6 La1 O5 50.75(8) . . ?
O7 La1 O5 155.68(10) . . ?
O3 La1 O5 83.02(8) 2 . ?
O4 La1 O5 125.79(9) . . ?
O2 La1 O5 71.69(9) . . ?
O8 La1 O1 76.55(11) . . ?
O6 La1 O1 118.72(10) . . ?
O7 La1 O1 72.58(9) . . ?
O3 La1 O1 148.41(8) 2 . ?
O4 La1 O1 72.90(9) . . ?
O2 La1 O1 49.44(9) . . ?
O5 La1 O1 117.54(9) . . ?
O8 La1 O3 145.28(9) . . ?
O6 La1 O3 72.65(8) . . ?
O7 La1 O3 74.62(8) . . ?
O3 La1 O3 67.61(10) 2 . ?
O4 La1 O3 48.87(8) . . ?
O2 La1 O3 128.40(9) . . ?
O5 La1 O3 114.21(8) . . ?
O1 La1 O3 117.54(9) . . ?
O8 La1 La1 119.69(8) . 2 ?
O6 La1 La1 74.58(7) . 2 ?
O7 La1 La1 81.05(7) . 2 ?
O3 La1 La1 35.90(6) 2 2 ?
O4 La1 La1 81.67(6) . 2 ?
O2 La1 La1 149.81(7) . 2 ?
O5 La1 La1 94.91(6) . 2 ?
O1 La1 La1 146.49(7) . 2 ?
O3 La1 La1 32.86(6) . 2 ?
C1 O1 La1 93.7(2) . . ?
O2 C1 O1 121.6(4) . . ?
O2 C1 C2B 116.8(9) . . ?
O1 C1 C2B 119.9(9) . . ?
O2 C1 C2A 122.2(7) . . ?
O1 C1 C2A 115.8(7) . . ?
C2B C1 C2A 20.6(5) . . ?
O8 S1 C32 105.9(3) . . ?
O8 S1 C31 104.7(3) . . ?
C32 S1 C31 98.1(3) . . ?
O7 S2A C34A 102.6(3) . . ?
O7 S2A C33A 104.6(5) . . ?
C34A S2A C33A 98.0(3) . . ?
S2A C33A H33A 109.5 . . ?
S2A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
S2A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
S2A C34A H34A 109.5 . . ?
S2A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
S2A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C1 O2 La1 95.2(2) . . ?
C7A C2A C3A 121.7(9) . . ?
C7A C2A C1 121.9(8) . . ?
C3A C2A C1 116.2(9) . . ?
C4A C3A C2A 115.6(12) . . ?
C4A C3A C8A 125.9(16) . . ?
C2A C3A C8A 118.5(12) . . ?
C3A C4A C5A 123.7(13) . . ?
C3A C4A H4A 118.2 . . ?
C5A C4A H4A 118.2 . . ?
C6A C5A C4A 118.2(11) . . ?
C6A C5A C9A 122.7(12) . . ?
C4A C5A C9A 119.1(13) . . ?
C5A C6A C7A 124.4(10) . . ?
C5A C6A H6A 117.8 . . ?
C7A C6A H6A 117.8 . . ?
C2A C7A C6A 116.4(11) . . ?
C2A C7A C10A 120.6(9) . . ?
C6A C7A C10A 122.7(11) . . ?
C7B C2B C3B 121.5(9) . . ?
C7B C2B C1 114.1(9) . . ?
C3B C2B C1 123.9(11) . . ?
C4B C3B C2B 115.4(12) . . ?
C4B C3B C8B 125.9(16) . . ?
C2B C3B C8B 118.5(12) . . ?
C3B C4B C5B 123.6(13) . . ?
C3B C4B H4B 118.2 . . ?
C5B C4B H4B 118.2 . . ?
C6B C5B C4B 118.2(11) . . ?
C6B C5B C9B 122.7(12) . . ?
C4B C5B C9B 119.0(13) . . ?
C5B C6B C7B 124.4(10) . . ?
C5B C6B H6B 117.8 . . ?
C7B C6B H6B 117.8 . . ?
C2B C7B C6B 116.4(10) . . ?
C2B C7B C10B 120.7(9) . . ?
C6B C7B C10B 122.7(11) . . ?
C3B C8B H8B1 109.5 . . ?
C3B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C3B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C5B C9B H9B1 109.5 . . ?
C5B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C5B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C11 O3 La1 157.7(2) . 2 ?
C11 O3 La1 90.8(2) . . ?
La1 O3 La1 111.24(9) 2 . ?
C11 O4 La1 99.2(2) . . ?
C21 O5 La1 91.1(2) . . ?
C21 O6 La1 96.0(2) . . ?
S2B O7 S2A 41.58(19) . . ?
S2B O7 La1 156.0(3) . . ?
S2A O7 La1 126.68(19) . . ?
S1 O8 La1 143.5(2) . . ?
O4 C11 O3 121.2(4) . . ?
O4 C11 C12 118.3(3) . . ?
O3 C11 C12 120.5(3) . . ?
C17 C12 C13 120.3(4) . . ?
C17 C12 C11 120.8(3) . . ?
C13 C12 C11 118.8(3) . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 C18 120.0(4) . . ?
C12 C13 C18 121.2(4) . . ?
C15 C14 C13 121.9(4) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 118.3(4) . . ?
C14 C15 C20 120.9(5) . . ?
C16 C15 C20 120.8(5) . . ?
C15 C16 C17 122.0(4) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C16 118.6(4) . . ?
C12 C17 C19 122.0(4) . . ?
C16 C17 C19 119.3(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C20 H20D 109.5 . . ?
H20A C20 H20D 141.1 . . ?
H20B C20 H20D 56.3 . . ?
H20C C20 H20D 56.3 . . ?
C15 C20 H20E 109.5 . . ?
H20A C20 H20E 56.3 . . ?
H20B C20 H20E 141.1 . . ?
H20C C20 H20E 56.3 . . ?
H20D C20 H20E 109.5 . . ?
C15 C20 H20F 109.5 . . ?
H20A C20 H20F 56.3 . . ?
H20B C20 H20F 56.3 . . ?
H20C C20 H20F 141.1 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
O6 C21 O5 121.6(3) . . ?
O6 C21 C22 118.4(3) . . ?
O5 C21 C22 120.0(3) . . ?
C27 C22 C23 120.5(4) . . ?
C27 C22 C21 120.3(4) . . ?
C23 C22 C21 119.2(4) . . ?
C24 C23 C22 117.9(5) . . ?
C24 C23 C28 119.7(5) . . ?
C22 C23 C28 122.3(4) . . ?
C25 C24 C23 123.1(5) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C24 C25 C26 117.9(5) . . ?
C24 C25 C30 118.9(5) . . ?
C26 C25 C30 123.2(5) . . ?
C25 C26 C27 122.2(5) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C22 118.3(4) . . ?
C26 C27 C29 120.2(4) . . ?
C22 C27 C29 121.6(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C30 H30D 109.5 . . ?
H30A C30 H30D 141.1 . . ?
H30B C30 H30D 56.3 . . ?
H30C C30 H30D 56.3 . . ?
C25 C30 H30E 109.5 . . ?
H30A C30 H30E 56.3 . . ?
H30B C30 H30E 141.1 . . ?
H30C C30 H30E 56.3 . . ?
H30D C30 H30E 109.5 . . ?
C25 C30 H30F 109.5 . . ?
H30A C30 H30F 56.3 . . ?
H30B C30 H30F 56.3 . . ?
H30C C30 H30F 141.1 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
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 O8 2.459(3) . ?
La1 O6 2.514(2) . ?
La1 O7 2.526(3) . ?
La1 O3 2.527(3) 2 ?
La1 O4 2.559(3) . ?
La1 O2 2.593(3) . ?
La1 O5 2.614(3) . ?
La1 O1 2.618(3) . ?
La1 O3 2.731(2) . ?
La1 La1 4.3410(4) 2 ?
O1 C1 1.255(5) . ?
C1 O2 1.242(5) . ?
C1 C2B 1.450(9) . ?
C1 C2A 1.562(9) . ?
S1 O8 1.478(3) . ?
S1 C32 1.754(5) . ?
S1 C31 1.774(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
S2A O7 1.542(4) . ?
S2A C34A 1.754(5) . ?
S2A C33A 1.774(5) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C2A C7A 1.401(13) . ?
C2A C3A 1.441(16) . ?
C3A C4A 1.39(2) . ?
C3A C8A 1.511(19) . ?
C4A C5A 1.40(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.316(18) . ?
C5A C9A 1.531(13) . ?
C6A C7A 1.416(11) . ?
C6A H6A 0.9500 . ?
C7A C10A 1.512(12) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C2B C7B 1.402(13) . ?
C2B C3B 1.441(16) . ?
C3B C4B 1.39(2) . ?
C3B C8B 1.511(19) . ?
C4B C5B 1.40(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.316(19) . ?
C5B C9B 1.532(13) . ?
C6B C7B 1.416(11) . ?
C6B H6B 0.9500 . ?
C7B C10B 1.512(12) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
O3 C11 1.264(4) . ?
O3 La1 2.527(3) 2 ?
O4 C11 1.255(4) . ?
O5 C21 1.264(4) . ?
O6 C21 1.256(4) . ?
O7 S2B 1.510(5) . ?
C11 C12 1.498(5) . ?
C12 C17 1.385(5) . ?
C12 C13 1.413(6) . ?
C13 C14 1.385(6) . ?
C13 C18 1.509(6) . ?
C14 C15 1.380(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(6) . ?
C15 C20 1.530(6) . ?
C16 C17 1.399(6) . ?
C16 H16 0.9500 . ?
C17 C19 1.509(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C21 C22 1.498(5) . ?
C22 C27 1.404(6) . ?
C22 C23 1.405(6) . ?
C23 C24 1.405(6) . ?
C23 C28 1.493(7) . ?
C24 C25 1.365(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(7) . ?
C25 C30 1.583(6) . ?
C26 C27 1.405(6) . ?
C26 H26 0.9500 . ?
C27 C29 1.499(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
