#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:06:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179557 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/26/4502643.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_4502643
loop_
_publ_author_name
'Yi, Fei-Yan'
'Lin, Qi-Pu'
'Zhou, Tian-Hua'
'Mao, Jiang-Gao'
_publ_section_title
;
 A Series of Novel Lanthanide(III) Trisulfonates Based on Dinuclear
 Clusters
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1788
_journal_paper_doi               10.1021/cg901463f
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C30 H31 La N4 O19 S3'
_chemical_formula_weight         986.68
_chemical_name_systematic
; 
 ? 
;
_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                 101.896(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.135(6)
_cell_length_b                   19.972(8)
_cell_length_c                   24.824(11)
_cell_measurement_reflns_used    7202
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.6393
_cell_volume                     6857(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27001
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8626
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            buff
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.572
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.00005(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+35.8217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                6417
_reflns_number_total             7806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901463f_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6858(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4502643
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
La1 La -0.10833(2) -0.025801(13) 0.299510(11) 0.02669(11) Uani 1 1 d .
S1 S 0.05679(9) -0.16055(6) 0.36337(5) 0.0290(3) Uani 1 1 d .
S2 S 0.0000 -0.39412(8) 0.2500 0.0348(4) Uani 1 2 d S
S3 S 0.07935(9) 0.10696(6) 0.36098(5) 0.0318(3) Uani 1 1 d .
S4 S 0.0000 0.34289(9) 0.2500 0.0401(5) Uani 1 2 d S
N1 N -0.1818(3) 0.0944(2) 0.31518(17) 0.0279(9) Uani 1 1 d .
N2 N -0.1434(3) 0.0038(2) 0.40006(16) 0.0282(9) Uani 1 1 d .
N3 N 0.3674(4) -0.0253(3) 0.4161(3) 0.0622(16) Uani 1 1 d .
N4 N 0.3374(4) 0.0871(3) 0.4693(2) 0.0592(15) Uani 1 1 d .
C1 C 0.0000 -0.1636(3) 0.2500 0.0238(13) Uani 1 2 d S
C2 C 0.0230(3) -0.2015(2) 0.29958(19) 0.0244(10) Uani 1 1 d .
C3 C 0.0226(3) -0.2708(2) 0.2991(2) 0.0275(10) Uani 1 1 d .
H3A H 0.0377 -0.2943 0.3321 0.033 Uiso 1 1 calc R
C4 C 0.0000 -0.3052(3) 0.2500 0.0289(15) Uani 1 2 d S
C5 C 0.0000 0.1120(3) 0.2500 0.0258(14) Uani 1 2 d S
C6 C 0.0321(3) 0.1496(2) 0.29862(19) 0.0267(10) Uani 1 1 d .
C7 C 0.0320(3) 0.2189(2) 0.2985(2) 0.0303(11) Uani 1 1 d .
H7A H 0.0537 0.2420 0.3313 0.036 Uiso 1 1 calc R
C8 C 0.0000 0.2545(3) 0.2500 0.0286(15) Uani 1 2 d S
C9 C -0.2070(4) 0.1380(3) 0.2741(2) 0.0366(12) Uani 1 1 d .
H9A H -0.2067 0.1238 0.2384 0.044 Uiso 1 1 calc R
C10 C -0.2338(4) 0.2038(3) 0.2822(3) 0.0465(15) Uani 1 1 d .
H10A H -0.2508 0.2325 0.2523 0.056 Uiso 1 1 calc R
C11 C -0.2350(4) 0.2255(3) 0.3330(3) 0.0502(16) Uani 1 1 d .
H11A H -0.2508 0.2698 0.3388 0.060 Uiso 1 1 calc R
C12 C -0.2127(4) 0.1815(3) 0.3772(3) 0.0386(13) Uani 1 1 d .
C13 C -0.2149(4) 0.2005(3) 0.4318(3) 0.0526(17) Uani 1 1 d .
H13A H -0.2327 0.2440 0.4387 0.063 Uiso 1 1 calc R
C14 C -0.1921(4) 0.1574(3) 0.4740(3) 0.0530(17) Uani 1 1 d .
H14A H -0.1934 0.1717 0.5095 0.064 Uiso 1 1 calc R
C15 C -0.1657(4) 0.0896(3) 0.4650(2) 0.0391(13) Uani 1 1 d .
C16 C -0.1427(4) 0.0427(3) 0.5079(2) 0.0487(16) Uani 1 1 d .
H16A H -0.1422 0.0554 0.5440 0.058 Uiso 1 1 calc R
C17 C -0.1211(4) -0.0215(3) 0.4961(2) 0.0457(14) Uani 1 1 d .
H17A H -0.1051 -0.0531 0.5240 0.055 Uiso 1 1 calc R
C18 C -0.1234(4) -0.0390(3) 0.4415(2) 0.0361(12) Uani 1 1 d .
H18A H -0.1102 -0.0831 0.4337 0.043 Uiso 1 1 calc R
C19 C -0.1640(3) 0.0679(3) 0.4117(2) 0.0311(11) Uani 1 1 d .
C20 C -0.1868(3) 0.1152(2) 0.3669(2) 0.0309(11) Uani 1 1 d .
C21 C 0.3834(5) -0.0812(5) 0.3907(4) 0.087(3) Uani 1 1 d .
H21A H 0.3744 -0.0812 0.3526 0.104 Uiso 1 1 calc R
C22 C 0.4139(7) -0.1410(5) 0.4200(6) 0.112(4) Uani 1 1 d .
H22A H 0.4266 -0.1790 0.4011 0.134 Uiso 1 1 calc R
C23 C 0.4245(7) -0.1427(5) 0.4757(7) 0.112(4) Uani 1 1 d .
H23A H 0.4427 -0.1823 0.4948 0.135 Uiso 1 1 calc R
C24 C 0.4081(5) -0.0854(4) 0.5042(4) 0.077(3) Uani 1 1 d .
C25 C 0.4180(6) -0.0801(6) 0.5631(4) 0.092(3) Uani 1 1 d .
H25A H 0.4362 -0.1178 0.5847 0.110 Uiso 1 1 calc R
C26 C 0.4021(6) -0.0231(6) 0.5876(4) 0.092(3) Uani 1 1 d .
H26A H 0.4104 -0.0219 0.6257 0.111 Uiso 1 1 calc R
C27 C 0.3729(5) 0.0357(4) 0.5567(3) 0.064(2) Uani 1 1 d .
C28 C 0.3537(5) 0.0974(6) 0.5793(3) 0.083(3) Uani 1 1 d .
H28A H 0.3602 0.1015 0.6172 0.100 Uiso 1 1 calc R
C29 C 0.3261(6) 0.1502(5) 0.5468(4) 0.087(3) Uani 1 1 d .
H29A H 0.3122 0.1907 0.5620 0.104 Uiso 1 1 calc R
C30 C 0.3183(6) 0.1449(5) 0.4915(4) 0.080(2) Uani 1 1 d .
H30A H 0.2996 0.1819 0.4691 0.096 Uiso 1 1 calc R
C31 C 0.3633(4) 0.0314(4) 0.4997(3) 0.0491(15) Uani 1 1 d .
C32 C 0.3798(4) -0.0278(3) 0.4714(3) 0.0552(17) Uani 1 1 d .
O1 O 0.0000 -0.0975(2) 0.2500 0.0288(10) Uani 1 2 d S
O2 O -0.0153(3) -0.10769(17) 0.36379(14) 0.0366(9) Uani 1 1 d .
O3 O 0.1521(3) -0.13279(19) 0.36601(15) 0.0401(9) Uani 1 1 d .
O4 O 0.0541(3) -0.20997(18) 0.40547(14) 0.0410(9) Uani 1 1 d .
O5 O -0.0118(9) -0.4155(4) 0.3021(4) 0.062(3) Uani 0.50 1 d P
O6 O -0.0838(6) -0.4149(4) 0.2671(5) 0.061(3) Uani 0.50 1 d P
O7 O 0.0881(6) -0.4120(3) 0.2949(3) 0.0410(18) Uani 0.50 1 d P
O8 O 0.0000 0.0460(2) 0.2500 0.0295(11) Uani 1 2 d S
O9 O 0.0197(3) 0.04813(18) 0.36314(15) 0.0375(9) Uani 1 1 d .
O10 O 0.0782(4) 0.1538(2) 0.40449(15) 0.0536(11) Uani 1 1 d .
O11 O 0.1770(3) 0.0871(2) 0.35742(16) 0.0454(10) Uani 1 1 d .
O12 O 0.0032(10) 0.3615(4) 0.3090(4) 0.070(3) Uani 0.50 1 d P
O13 O -0.0932(7) 0.3629(4) 0.2618(5) 0.061(3) Uani 0.50 1 d P
O14 O 0.0804(7) 0.3639(4) 0.2844(5) 0.058(3) Uani 0.50 1 d P
O1W O -0.1997(3) -0.1398(2) 0.2935(2) 0.0609(13) Uani 1 1 d .
O2W O -0.2997(3) -0.01950(19) 0.28868(19) 0.0500(11) Uani 1 1 d .
O3W O -0.1883(3) -0.0306(2) 0.19907(16) 0.0463(10) Uani 1 1 d .
O4W O 0.0650(4) 0.2047(3) 0.5121(2) 0.0827(16) Uani 1 1 d .
O5W O -0.1813(4) -0.2291(3) 0.3771(2) 0.0808(16) Uani 1 1 d .
O6W O 0.3562(4) 0.1376(3) 0.3607(2) 0.0717(14) 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'
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'
S S 0.1246 0.1234 '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
O2 La1 O3W 133.32(12) . .
O2 La1 O1 69.61(10) . .
O3W La1 O1 72.37(10) . .
O2 La1 O8 112.73(11) . .
O3W La1 O8 74.89(10) . .
O1 La1 O8 67.31(12) . .
O2 La1 O9 76.84(12) . .
O3W La1 O9 137.43(12) . .
O1 La1 O9 101.34(10) . .
O8 La1 O9 64.40(9) . .
O2 La1 O1W 69.47(13) . .
O3W La1 O1W 78.15(14) . .
O1 La1 O1W 79.88(13) . .
O8 La1 O1W 142.40(13) . .
O9 La1 O1W 143.57(13) . .
O2 La1 O2W 119.40(13) . .
O3W La1 O2W 70.31(14) . .
O1 La1 O2W 131.80(10) . .
O8 La1 O2W 127.87(11) . .
O9 La1 O2W 126.79(13) . .
O1W La1 O2W 63.58(13) . .
O2 La1 N1 132.21(12) . .
O3W La1 N1 93.99(13) . .
O1 La1 N1 148.40(12) . .
O8 La1 N1 81.78(12) . .
O9 La1 N1 69.20(12) . .
O1W La1 N1 126.12(13) . .
O2W La1 N1 63.65(12) . .
O2 La1 N2 73.91(12) . .
O3W La1 N2 142.25(13) . .
O1 La1 N2 142.95(9) . .
O8 La1 N2 123.76(11) . .
O9 La1 N2 63.48(12) . .
O1W La1 N2 93.47(14) . .
O2W La1 N2 73.01(13) . .
N1 La1 N2 61.31(12) . .
O4 S1 O3 113.1(2) . .
O4 S1 O2 111.4(2) . .
O3 S1 O2 111.4(2) . .
O4 S1 C2 106.9(2) . .
O3 S1 C2 107.3(2) . .
O2 S1 C2 106.3(2) . .
O6 S2 O6 145.5(7) . 2
O6 S2 O5 50.4(6) . .
O6 S2 O5 117.3(6) 2 .
O6 S2 O5 117.3(6) . 2
O6 S2 O5 50.4(6) 2 2
O5 S2 O5 144.7(7) . 2
O6 S2 O7 108.7(5) . .
O6 S2 O7 62.7(5) 2 .
O5 S2 O7 59.5(5) . .
O5 S2 O7 111.5(5) 2 .
O6 S2 O7 62.7(5) . 2
O6 S2 O7 108.7(5) 2 2
O5 S2 O7 111.5(5) . 2
O5 S2 O7 59.5(5) 2 2
O7 S2 O7 153.0(6) . 2
O6 S2 C4 107.2(3) . .
O6 S2 C4 107.2(3) 2 .
O5 S2 C4 107.7(4) . .
O5 S2 C4 107.7(4) 2 .
O7 S2 C4 103.5(3) . .
O7 S2 C4 103.5(3) 2 .
O10 S3 O9 113.8(3) . .
O10 S3 O11 112.5(3) . .
O9 S3 O11 110.2(2) . .
O10 S3 C6 106.5(2) . .
O9 S3 C6 107.7(2) . .
O11 S3 C6 105.6(2) . .
O14 S4 O14 143.6(7) 2 .
O14 S4 O13 50.4(6) 2 .
O14 S4 O13 117.8(6) . .
O14 S4 O13 117.8(6) 2 2
O14 S4 O13 50.4(6) . 2
O13 S4 O13 148.3(7) . 2
O14 S4 O12 113.3(6) 2 .
O14 S4 O12 56.6(6) . .
O13 S4 O12 65.5(6) . .
O13 S4 O12 106.3(6) 2 .
O14 S4 O12 56.6(6) 2 2
O14 S4 O12 113.3(6) . 2
O13 S4 O12 106.3(6) . 2
O13 S4 O12 65.5(6) 2 2
O12 S4 O12 151.4(7) . 2
O14 S4 C8 108.2(4) 2 .
O14 S4 C8 108.2(4) . .
O13 S4 C8 105.9(4) . .
O13 S4 C8 105.9(4) 2 .
O12 S4 C8 104.3(4) . .
O12 S4 C8 104.3(4) 2 .
C9 N1 C20 117.7(4) . .
C9 N1 La1 121.7(3) . .
C20 N1 La1 120.4(3) . .
C18 N2 C19 117.7(4) . .
C18 N2 La1 121.7(3) . .
C19 N2 La1 119.3(3) . .
C21 N3 C32 117.0(8) . .
C30 N4 C31 122.4(7) . .
O1 C1 C2 122.2(3) . .
O1 C1 C2 122.2(3) . 2
C2 C1 C2 115.7(6) . 2
C3 C2 C1 121.6(4) . .
C3 C2 S1 118.2(3) . .
C1 C2 S1 120.1(4) . .
C4 C3 C2 120.4(5) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C3 120.3(6) . 2
C3 C4 S2 119.9(3) . .
C3 C4 S2 119.9(3) 2 .
O8 C5 C6 122.0(3) . .
O8 C5 C6 122.0(3) . 2
C6 C5 C6 115.9(6) . 2
C7 C6 C5 122.0(4) . .
C7 C6 S3 118.8(4) . .
C5 C6 S3 119.2(4) . .
C6 C7 C8 120.8(5) . .
C6 C7 H7A 119.6 . .
C8 C7 H7A 119.6 . .
C7 C8 C7 118.6(6) . 2
C7 C8 S4 120.7(3) . .
C7 C8 S4 120.7(3) 2 .
N1 C9 C10 123.0(5) . .
N1 C9 H9A 118.5 . .
C10 C9 H9A 118.5 . .
C11 C10 C9 119.8(6) . .
C11 C10 H10A 120.1 . .
C9 C10 H10A 120.1 . .
C10 C11 C12 119.6(5) . .
C10 C11 H11A 120.2 . .
C12 C11 H11A 120.2 . .
C11 C12 C20 118.5(5) . .
C11 C12 C13 122.7(5) . .
C20 C12 C13 118.8(6) . .
C14 C13 C12 121.8(5) . .
C14 C13 H13A 119.1 . .
C12 C13 H13A 119.1 . .
C13 C14 C15 120.8(6) . .
C13 C14 H14A 119.6 . .
C15 C14 H14A 119.6 . .
C19 C15 C16 117.7(5) . .
C19 C15 C14 119.7(6) . .
C16 C15 C14 122.5(5) . .
C17 C16 C15 119.4(5) . .
C17 C16 H16A 120.3 . .
C15 C16 H16A 120.3 . .
C16 C17 C18 118.8(6) . .
C16 C17 H17A 120.6 . .
C18 C17 H17A 120.6 . .
N2 C18 C17 123.6(5) . .
N2 C18 H18A 118.2 . .
C17 C18 H18A 118.2 . .
N2 C19 C15 122.7(5) . .
N2 C19 C20 118.5(4) . .
C15 C19 C20 118.8(5) . .
N1 C20 C12 121.3(5) . .
N1 C20 C19 118.6(4) . .
C12 C20 C19 120.0(5) . .
N3 C21 C22 122.0(10) . .
N3 C21 H21A 119.0 . .
C22 C21 H21A 119.0 . .
C23 C22 C21 120.1(10) . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C24 120.0(11) . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
C23 C24 C32 115.7(10) . .
C23 C24 C25 125.7(10) . .
C32 C24 C25 118.6(9) . .
C26 C25 C24 122.3(9) . .
C26 C25 H25A 118.9 . .
C24 C25 H25A 118.9 . .
C25 C26 C27 121.4(9) . .
C25 C26 H26A 119.3 . .
C27 C26 H26A 119.3 . .
C31 C27 C28 118.2(7) . .
C31 C27 C26 116.9(8) . .
C28 C27 C26 124.8(9) . .
C29 C28 C27 120.5(8) . .
C29 C28 H28A 119.8 . .
C27 C28 H28A 119.8 . .
C28 C29 C30 120.1(9) . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
N4 C30 C29 120.4(9) . .
N4 C30 H30A 119.8 . .
C29 C30 H30A 119.8 . .
N4 C31 C27 118.3(7) . .
N4 C31 C32 117.4(6) . .
C27 C31 C32 124.2(7) . .
N3 C32 C24 125.2(8) . .
N3 C32 C31 118.3(6) . .
C24 C32 C31 116.5(8) . .
C1 O1 La1 123.63(8) . .
C1 O1 La1 123.63(8) . 2
La1 O1 La1 112.74(16) . 2
S1 O2 La1 138.6(2) . .
O6 O5 S2 64.7(6) . .
O6 O5 O7 127.6(9) . .
S2 O5 O7 64.6(5) . .
O5 O6 S2 65.0(6) . .
O5 O6 O7 125.7(9) . 2
S2 O6 O7 62.9(5) . 2
O5 O7 O6 106.4(6) . 2
O5 O7 S2 55.9(4) . .
O6 O7 S2 54.5(4) 2 .
C5 O8 La1 123.68(8) . .
C5 O8 La1 123.68(8) . 2
La1 O8 La1 112.64(16) . 2
S3 O9 La1 140.6(2) . .
S3 O11 O6W 142.0(3) . .
O14 O12 S4 55.7(5) . .
O14 O12 O13 108.3(8) . .
S4 O12 O13 56.1(5) . .
O14 O13 S4 59.5(6) 2 .
O14 O13 O12 115.2(9) 2 .
S4 O13 O12 58.4(5) . .
O13 O14 S4 70.1(7) 2 .
O13 O14 O12 136.4(10) 2 .
S4 O14 O12 67.7(6) . .
La1 O1W O5W 124.3(2) . .
La1 O1W O2W 59.25(12) . .
O5W O1W O2W 124.8(3) . .
La1 O2W O7 129.0(2) . 3_455
La1 O2W O1W 57.17(12) . .
O7 O2W O1W 171.0(3) 3_455 .
La1 O3W O3 121.08(17) . 2
La1 O3W O11 114.22(17) . 2
O3 O3W O11 107.47(18) 2 2
O1W O5W O6W 120.9(3) . 3_445
O11 O6W O5 124.2(3) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O2 2.467(3) .
La1 O3W 2.518(4) .
La1 O1 2.585(3) .
La1 O8 2.586(2) .
La1 O9 2.602(4) .
La1 O1W 2.607(4) .
La1 O2W 2.666(4) .
La1 N1 2.676(4) .
La1 N2 2.709(4) .
S1 O4 1.444(4) .
S1 O3 1.446(4) .
S1 O2 1.469(3) .
S1 C2 1.759(5) .
S2 O6 1.401(8) .
S2 O6 1.401(8) 2
S2 O5 1.405(8) .
S2 O5 1.405(8) 2
S2 O7 1.533(7) .
S2 O7 1.533(7) 2
S2 C4 1.776(7) .
S3 O10 1.432(4) .
S3 O9 1.453(4) .
S3 O11 1.457(4) .
S3 C6 1.772(5) .
S4 O14 1.341(8) 2
S4 O14 1.341(8) .
S4 O13 1.464(10) .
S4 O13 1.464(10) 2
S4 O12 1.502(9) .
S4 O12 1.502(9) 2
S4 C8 1.766(7) .
N1 C9 1.332(6) .
N1 C20 1.365(6) .
N2 C18 1.321(6) .
N2 C19 1.357(6) .
N3 C21 1.322(10) .
N3 C32 1.349(9) .
N4 C30 1.331(10) .
N4 C31 1.353(8) .
C1 O1 1.320(7) .
C1 C2 1.425(5) .
C1 C2 1.425(5) 2
C2 C3 1.384(6) .
C3 C4 1.377(6) .
C3 H3A 0.9300 .
C4 C3 1.377(6) 2
C5 O8 1.318(7) .
C5 C6 1.414(6) .
C5 C6 1.414(6) 2
C6 C7 1.385(7) .
C7 C8 1.391(6) .
C7 H7A 0.9300 .
C8 C7 1.391(6) 2
C9 C10 1.393(8) .
C9 H9A 0.9300 .
C10 C11 1.339(9) .
C10 H10A 0.9300 .
C11 C12 1.389(9) .
C11 H11A 0.9300 .
C12 C20 1.412(7) .
C12 C13 1.416(8) .
C13 C14 1.342(9) .
C13 H13A 0.9300 .
C14 C15 1.434(8) .
C14 H14A 0.9300 .
C15 C19 1.397(7) .
C15 C16 1.405(8) .
C16 C17 1.365(9) .
C16 H16A 0.9300 .
C17 C18 1.395(8) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.443(7) .
C21 C22 1.418(14) .
C21 H21A 0.9300 .
C22 C23 1.361(15) .
C22 H22A 0.9300 .
C23 C24 1.389(14) .
C23 H23A 0.9300 .
C24 C32 1.418(10) .
C24 C25 1.445(13) .
C25 C26 1.330(14) .
C25 H25A 0.9300 .
C26 C27 1.417(12) .
C26 H26A 0.9300 .
C27 C31 1.396(9) .
C27 C28 1.403(12) .
C28 C29 1.338(12) .
C28 H28A 0.9300 .
C29 C30 1.357(12) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.420(9) .
O1 La1 2.585(3) 2
O5 O6 1.194(12) .
O5 O7 1.462(14) .
O6 O7 1.530(13) 2
O7 O6 1.530(13) 2
O8 La1 2.586(2) 2
O11 O6W 2.712(6) .
O12 O14 1.355(15) .
O12 O13 1.604(15) .
O13 O14 1.199(14) 2
O14 O13 1.199(14) 2
O1W O5W 2.708(7) .
O1W O2W 2.778(6) .
O2W O7 2.692(8) 3_455
O3W O3 2.717(6) 2
O3W O11 2.758(6) 2
O5W O6W 2.761(8) 3_445
O6W O5 2.799(12) 3
