#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:46:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179423 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/20/4332036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332036
loop_
_publ_author_name
'Li, Hong-Xi'
'Cheng, Mei-Ling'
'Ren, Zhi-Gang'
'Zhang, Wen-Hua'
'Lang, Jian-Ping'
'Shen, Qi'
_publ_section_title
;
 Unique Formation of a Pentanuclear Lanthanum(III) Thiolate Oxide Cluster
 via Control of Hydrolysis
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1885
_journal_page_last               1887
_journal_paper_doi               10.1021/ic052073v
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C96 H134 Cl2 La5 Li N2 O7 S10 Si4, C7 H8'
_chemical_formula_sum            'C103 H142 Cl2 La5 Li N2 O7 S10 Si4'
_chemical_formula_weight         2725.54
_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                 114.473(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.247(4)
_cell_length_b                   20.784(2)
_cell_length_c                   25.361(3)
_cell_measurement_reflns_used    25371
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     12592(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            70595
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         14383
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+108.5787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                11818
_reflns_number_total             14383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052073vsup2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4332036
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 0.415667(13) 0.820613(15) 0.228413(14) 0.02605(9) Uani 1 1 d .
La2 La 0.484849(13) 0.685105(15) 0.167204(13) 0.02388(9) Uani 1 1 d .
La3 La 0.5000 0.49041(2) 0.2500 0.03449(13) Uani 1 2 d S
Cl1 Cl 0.43031(6) 0.61424(6) 0.23052(6) 0.0290(3) Uani 1 1 d .
S1 S 0.41137(8) 0.95585(8) 0.20609(8) 0.0452(4) Uani 1 1 d .
S2 S 0.48047(6) 0.83224(7) 0.15859(6) 0.0279(3) Uani 1 1 d .
S3 S 0.37104(6) 0.74130(7) 0.12346(6) 0.0311(3) Uani 1 1 d .
S4 S 0.40936(6) 0.74883(7) 0.32613(7) 0.0327(3) Uani 1 1 d .
S5 S 0.50101(7) 0.55021(7) 0.14194(7) 0.0335(3) Uani 1 1 d .
Si1 Si 0.42944(12) 0.36458(10) 0.15605(10) 0.0572(6) Uani 1 1 d .
Si2 Si 0.35561(10) 0.43728(11) 0.19761(10) 0.0546(6) Uani 1 1 d .
O1 O 0.5185(3) 1.0810(3) 0.2028(3) 0.0738(17) Uani 1 1 d .
O2 O 0.31038(18) 0.8400(2) 0.18718(19) 0.0412(10) Uani 1 1 d .
O3 O 0.5000 0.7497(3) 0.2500 0.0292(12) Uani 1 2 d S
O4 O 0.46536(19) 0.6949(2) 0.06009(18) 0.0399(10) Uani 1 1 d .
N1 N 0.4209(3) 0.4242(3) 0.1984(2) 0.0429(13) Uani 1 1 d .
C1 C 0.5065(4) 1.0854(4) 0.1441(4) 0.0653(13) Uani 1 1 d .
H1A H 0.4661 1.0935 0.1208 0.078 Uiso 1 1 calc R
H1B H 0.5175 1.0456 0.1300 0.078 Uiso 1 1 calc R
C2 C 0.5412(5) 1.1415(6) 0.1418(4) 0.0853(13) Uani 1 1 d .
H2A H 0.5602 1.1302 0.1165 0.102 Uiso 1 1 calc R
H2B H 0.5160 1.1783 0.1237 0.102 Uiso 1 1 calc R
C3 C 0.5806(5) 1.1606(7) 0.1943(5) 0.098(2) Uani 1 1 d .
H3A H 0.5803 1.2079 0.1989 0.118 Uiso 1 1 calc R
H3B H 0.6186 1.1467 0.1998 0.118 Uiso 1 1 calc R
C4 C 0.5622(5) 1.1272(6) 0.2346(4) 0.0853(13) Uani 1 1 d .
H4A H 0.5943 1.1046 0.2647 0.102 Uiso 1 1 calc R
H4B H 0.5477 1.1589 0.2542 0.102 Uiso 1 1 calc R
C5 C 0.3780(3) 0.9678(3) 0.2532(3) 0.0407(15) Uani 1 1 d .
C6 C 0.3268(3) 1.0008(4) 0.2348(4) 0.059(2) Uani 1 1 d .
H6 H 0.3097 1.0173 0.1964 0.071 Uiso 1 1 calc R
C7 C 0.3013(3) 1.0094(5) 0.2720(4) 0.074(3) Uani 1 1 d .
H7 H 0.2670 1.0325 0.2593 0.089 Uiso 1 1 calc R
C8 C 0.3248(3) 0.9848(5) 0.3277(4) 0.069(3) Uani 1 1 d .
H8 H 0.3069 0.9910 0.3531 0.082 Uiso 1 1 calc R
C9 C 0.3738(4) 0.9517(4) 0.3458(4) 0.061(2) Uani 1 1 d .
H9 H 0.3896 0.9335 0.3836 0.073 Uiso 1 1 calc R
C10 C 0.4007(3) 0.9443(3) 0.3091(3) 0.0480(17) Uani 1 1 d .
H10 H 0.4356 0.9225 0.3229 0.058 Uiso 1 1 calc R
C11 C 0.2776(4) 0.8622(5) 0.1280(4) 0.0653(13) Uani 1 1 d .
H11A H 0.2915 0.8430 0.1007 0.078 Uiso 1 1 calc R
H11B H 0.2787 0.9097 0.1255 0.078 Uiso 1 1 calc R
C12 C 0.2198(5) 0.8391(6) 0.1158(4) 0.0853(13) Uani 1 1 d .
H12A H 0.1913 0.8665 0.0863 0.102 Uiso 1 1 calc R
H12B H 0.2146 0.7940 0.1019 0.102 Uiso 1 1 calc R
C13 C 0.2160(5) 0.8443(7) 0.1721(5) 0.098(2) Uani 1 1 d .
H13A H 0.1896 0.8119 0.1750 0.118 Uiso 1 1 calc R
H13B H 0.2030 0.8877 0.1770 0.118 Uiso 1 1 calc R
C14 C 0.2739(5) 0.8322(6) 0.2168(4) 0.0853(13) Uani 1 1 d .
H14A H 0.2837 0.8633 0.2490 0.102 Uiso 1 1 calc R
H14B H 0.2771 0.7881 0.2326 0.102 Uiso 1 1 calc R
C15 C 0.3540(2) 0.7028(3) 0.3295(2) 0.0313(12) Uani 1 1 d .
C16 C 0.3538(3) 0.6364(3) 0.3289(3) 0.0373(14) Uani 1 1 d .
H16 H 0.3820 0.6139 0.3220 0.045 Uiso 1 1 calc R
C17 C 0.3129(3) 0.6021(4) 0.3382(4) 0.0539(19) Uani 1 1 d .
H17 H 0.3144 0.5564 0.3399 0.065 Uiso 1 1 calc R
C18 C 0.2700(4) 0.6341(4) 0.3452(4) 0.064(2) Uani 1 1 d .
H18 H 0.2412 0.6108 0.3502 0.077 Uiso 1 1 calc R
C19 C 0.2696(4) 0.7001(4) 0.3447(4) 0.066(2) Uani 1 1 d .
H19 H 0.2401 0.7225 0.3493 0.079 Uiso 1 1 calc R
C20 C 0.3111(3) 0.7341(4) 0.3378(3) 0.0500(18) Uani 1 1 d .
H20 H 0.3105 0.7798 0.3387 0.060 Uiso 1 1 calc R
C21 C 0.4662(3) 0.8763(3) 0.0940(3) 0.0383(14) Uani 1 1 d .
C22 C 0.5007(3) 0.8694(4) 0.0657(3) 0.0474(17) Uani 1 1 d .
H22 H 0.5321 0.8414 0.0814 0.057 Uiso 1 1 calc R
C23 C 0.4907(4) 0.9024(4) 0.0147(3) 0.060(2) Uani 1 1 d .
H23 H 0.5153 0.8975 -0.0039 0.072 Uiso 1 1 calc R
C24 C 0.4449(4) 0.9421(4) -0.0086(3) 0.064(2) Uani 1 1 d .
H24 H 0.4378 0.9652 -0.0433 0.077 Uiso 1 1 calc R
C25 C 0.4097(4) 0.9483(4) 0.0184(4) 0.068(2) Uani 1 1 d .
H25 H 0.3778 0.9754 0.0018 0.082 Uiso 1 1 calc R
C26 C 0.4195(3) 0.9154(4) 0.0701(3) 0.0507(18) Uani 1 1 d .
H26 H 0.3945 0.9199 0.0884 0.061 Uiso 1 1 calc R
C27 C 0.3106(2) 0.6971(3) 0.1172(3) 0.0340(13) Uani 1 1 d .
C28 C 0.3000(3) 0.6814(3) 0.1645(3) 0.0413(15) Uani 1 1 d .
H28 H 0.3277 0.6892 0.2025 0.050 Uiso 1 1 calc R
C29 C 0.2490(3) 0.6544(4) 0.1571(4) 0.057(2) Uani 1 1 d .
H29 H 0.2418 0.6442 0.1898 0.069 Uiso 1 1 calc R
C30 C 0.2089(3) 0.6423(4) 0.1019(5) 0.069(3) Uani 1 1 d .
H30 H 0.1742 0.6236 0.0968 0.083 Uiso 1 1 calc R
C31 C 0.2192(3) 0.6574(5) 0.0542(4) 0.069(3) Uani 1 1 d .
H31 H 0.1916 0.6489 0.0163 0.083 Uiso 1 1 calc R
C32 C 0.2697(3) 0.6847(3) 0.0616(3) 0.0482(17) Uani 1 1 d .
H32 H 0.2766 0.6952 0.0288 0.058 Uiso 1 1 calc R
C33 C 0.5061(4) 0.6711(5) 0.0394(4) 0.0653(13) Uani 1 1 d .
H33A H 0.5416 0.6954 0.0571 0.078 Uiso 1 1 calc R
H33B H 0.5139 0.6248 0.0486 0.078 Uiso 1 1 calc R
C34 C 0.4794(5) 0.6812(6) -0.0228(4) 0.0853(13) Uani 1 1 d .
H34A H 0.5061 0.7028 -0.0354 0.102 Uiso 1 1 calc R
H34B H 0.4697 0.6390 -0.0426 0.102 Uiso 1 1 calc R
C35 C 0.4309(5) 0.7187(7) -0.0394(5) 0.098(2) Uani 1 1 d .
H35A H 0.3999 0.6994 -0.0733 0.118 Uiso 1 1 calc R
H35B H 0.4378 0.7628 -0.0496 0.118 Uiso 1 1 calc R
C36 C 0.4167(5) 0.7199(6) 0.0116(4) 0.0853(13) Uani 1 1 d .
H36A H 0.4084 0.7644 0.0196 0.102 Uiso 1 1 calc R
H36B H 0.3835 0.6928 0.0044 0.102 Uiso 1 1 calc R
C37 C 0.4427(3) 0.5346(3) 0.0757(3) 0.0350(13) Uani 1 1 d .
C38 C 0.4497(3) 0.4998(3) 0.0324(3) 0.0432(15) Uani 1 1 d .
H38 H 0.4855 0.4830 0.0390 0.052 Uiso 1 1 calc R
C39 C 0.4049(4) 0.4895(4) -0.0205(3) 0.056(2) Uani 1 1 d .
H39 H 0.4103 0.4660 -0.0498 0.067 Uiso 1 1 calc R
C40 C 0.3521(4) 0.5132(4) -0.0309(3) 0.063(2) Uani 1 1 d .
H40 H 0.3217 0.5064 -0.0674 0.075 Uiso 1 1 calc R
C41 C 0.3441(3) 0.5467(4) 0.0120(3) 0.0553(19) Uani 1 1 d .
H41 H 0.3078 0.5618 0.0055 0.066 Uiso 1 1 calc R
C42 C 0.3892(3) 0.5582(3) 0.0650(3) 0.0418(15) Uani 1 1 d .
H42 H 0.3837 0.5823 0.0941 0.050 Uiso 1 1 calc R
C43 C 0.3780(5) 0.3685(4) 0.0784(4) 0.076(3) Uani 1 1 d .
H43A H 0.3402 0.3607 0.0758 0.115 Uiso 1 1 calc R
H43B H 0.3873 0.3356 0.0561 0.115 Uiso 1 1 calc R
H43C H 0.3795 0.4112 0.0627 0.115 Uiso 1 1 calc R
C44 C 0.5020(4) 0.3695(4) 0.1579(4) 0.069(3) Uani 1 1 d .
H44A H 0.5037 0.4056 0.1339 0.104 Uiso 1 1 calc R
H44B H 0.5105 0.3294 0.1430 0.104 Uiso 1 1 calc R
H44C H 0.5294 0.3762 0.1979 0.104 Uiso 1 1 calc R
C45 C 0.4256(5) 0.2815(4) 0.1834(4) 0.083(3) Uani 1 1 d .
H45A H 0.4493 0.2793 0.2251 0.125 Uiso 1 1 calc R
H45B H 0.4388 0.2501 0.1630 0.125 Uiso 1 1 calc R
H45C H 0.3868 0.2717 0.1764 0.125 Uiso 1 1 calc R
C46 C 0.3128(4) 0.3622(4) 0.1886(4) 0.074(3) Uani 1 1 d .
H46A H 0.3061 0.3420 0.1514 0.112 Uiso 1 1 calc R
H46B H 0.2770 0.3733 0.1896 0.112 Uiso 1 1 calc R
H46C H 0.3332 0.3322 0.2201 0.112 Uiso 1 1 calc R
C47 C 0.3125(4) 0.4941(5) 0.1400(5) 0.075(3) Uani 1 1 d .
H47A H 0.3314 0.5359 0.1463 0.113 Uiso 1 1 calc R
H47B H 0.2759 0.4995 0.1413 0.113 Uiso 1 1 calc R
H47C H 0.3073 0.4771 0.1021 0.113 Uiso 1 1 calc R
C48 C 0.3623(4) 0.4709(5) 0.2687(4) 0.074(3) Uani 1 1 d .
H48A H 0.3858 0.4423 0.3001 0.110 Uiso 1 1 calc R
H48B H 0.3251 0.4742 0.2688 0.110 Uiso 1 1 calc R
H48C H 0.3794 0.5136 0.2744 0.110 Uiso 1 1 calc R
C49 C 0.1876(11) 0.5992(12) 0.5262(12) 0.170(7) Uiso 0.50 1 d PD
H49 H 0.2059 0.5652 0.5522 0.204 Uiso 0.50 1 calc PR
C50 C 0.1639(12) 0.6437(15) 0.5416(11) 0.170(7) Uiso 0.50 1 d PD
H50 H 0.1671 0.6452 0.5803 0.204 Uiso 0.50 1 calc PR
C51 C 0.1361(12) 0.6860(13) 0.5059(15) 0.170(7) Uiso 0.50 1 d PD
H51 H 0.1204 0.7210 0.5181 0.204 Uiso 0.50 1 calc PR
C52 C 0.1291(13) 0.6814(14) 0.4536(13) 0.170(7) Uiso 0.50 1 d PD
H52 H 0.1022 0.7076 0.4247 0.204 Uiso 0.50 1 calc PR
C53 C 0.1583(14) 0.6417(15) 0.4400(10) 0.170(7) Uiso 0.50 1 d PD
H53 H 0.1586 0.6434 0.4027 0.204 Uiso 0.50 1 calc PR
C54 C 0.1870(11) 0.6000(11) 0.4762(12) 0.114(8) Uiso 0.50 1 d PD
C55 C 0.2022(8) 0.5458(9) 0.4502(9) 0.080(6) Uiso 0.50 1 d PD
H55A H 0.2371 0.5553 0.4464 0.120 Uiso 0.50 1 calc PR
H55B H 0.1723 0.5374 0.4118 0.120 Uiso 0.50 1 calc PR
H55C H 0.2075 0.5078 0.4748 0.120 Uiso 0.50 1 calc PR
Li1 Li 0.5000 1.0198(9) 0.2500 0.053(4) Uani 1 2 d S
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'
La La -0.2871 2.4523 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O3 La1 O2 152.36(14) . .
O3 La1 S1 125.17(10) . .
O2 La1 S1 79.40(12) . .
O3 La1 S2 60.17(6) . .
O2 La1 S2 122.76(11) . .
S1 La1 S2 77.55(5) . .
O3 La1 S3 81.55(6) . .
O2 La1 S3 76.06(11) . .
S1 La1 S3 113.88(5) . .
S2 La1 S3 67.11(4) . .
O3 La1 S4 82.65(6) . .
O2 La1 S4 89.78(11) . .
S1 La1 S4 130.60(5) . .
S2 La1 S4 142.82(4) . .
S3 La1 S4 109.72(4) . .
O3 La1 S2 58.54(6) . 2_655
O2 La1 S2 140.44(11) . 2_655
S1 La1 S2 93.15(5) . 2_655
S2 La1 S2 92.57(4) . 2_655
S3 La1 S2 140.01(4) . 2_655
S4 La1 S2 65.75(4) . 2_655
O3 La1 La2 34.30(5) . .
O2 La1 La2 122.81(11) . .
S1 La1 La2 127.06(4) . .
S2 La1 La2 49.64(3) . .
S3 La1 La2 47.62(3) . .
S4 La1 La2 99.33(3) . .
S2 La1 La2 92.75(3) 2_655 .
O3 La1 La2 34.16(5) . 2_655
O2 La1 La2 132.98(11) . 2_655
S1 La1 La2 141.59(4) . 2_655
S2 La1 La2 94.29(3) . 2_655
S3 La1 La2 96.35(3) . 2_655
S4 La1 La2 48.56(3) . 2_655
S2 La1 La2 49.29(3) 2_655 2_655
La2 La1 La2 58.958(12) . 2_655
O3 La1 La1 35.74(10) . 2_655
O2 La1 La1 167.81(11) . 2_655
S1 La1 La1 90.15(4) . 2_655
S2 La1 La1 47.76(3) . 2_655
S3 La1 La1 102.93(3) . 2_655
S4 La1 La1 101.86(3) . 2_655
S2 La1 La1 45.56(3) 2_655 2_655
La2 La1 La1 59.287(9) . 2_655
La2 La1 La1 59.117(8) 2_655 2_655
O3 La2 O4 141.15(15) . .
O3 La2 S5 137.86(11) . .
O4 La2 S5 80.09(11) . .
O3 La2 Cl1 75.11(9) . .
O4 La2 Cl1 133.61(11) . .
S5 La2 Cl1 77.83(4) . .
O3 La2 S3 83.23(5) . .
O4 La2 S3 81.01(11) . .
S5 La2 S3 120.51(4) . .
Cl1 La2 S3 76.07(4) . .
O3 La2 Cl1 73.90(9) . 2_655
O4 La2 Cl1 134.86(11) . 2_655
S5 La2 Cl1 66.43(4) . 2_655
Cl1 La2 Cl1 68.86(5) . 2_655
S3 La2 Cl1 141.87(4) . 2_655
O3 La2 S4 83.66(6) . 2_655
O4 La2 S4 78.41(11) . 2_655
S5 La2 S4 102.59(4) . 2_655
Cl1 La2 S4 146.26(4) . 2_655
S3 La2 S4 127.57(4) . 2_655
Cl1 La2 S4 80.30(4) 2_655 2_655
O3 La2 S2 59.22(11) . .
O4 La2 S2 81.94(11) . .
S5 La2 S2 159.85(4) . .
Cl1 La2 S2 121.65(4) . .
S3 La2 S2 65.01(4) . .
Cl1 La2 S2 122.81(4) 2_655 .
S4 La2 S2 64.69(4) 2_655 .
O3 La2 La2 34.29(11) . 2_655
O4 La2 La2 175.44(10) . 2_655
S5 La2 La2 104.38(3) . 2_655
Cl1 La2 La2 49.35(3) . 2_655
S3 La2 La2 97.26(3) . 2_655
Cl1 La2 La2 47.99(3) 2_655 2_655
S4 La2 La2 99.54(3) 2_655 2_655
S2 La2 La2 93.50(3) . 2_655
O3 La2 La1 36.63(5) . .
O4 La2 La1 115.71(10) . .
S5 La2 La1 152.22(3) . .
Cl1 La2 La1 74.89(3) . .
S3 La2 La1 46.97(3) . .
Cl1 La2 La1 107.63(3) 2_655 .
S4 La2 La1 102.97(3) 2_655 .
S2 La2 La1 46.75(3) . .
La2 La2 La1 60.611(8) 2_655 .
O3 La2 La1 36.48(5) . 2_655
O4 La2 La1 115.81(10) . 2_655
S5 La2 La1 134.44(3) . 2_655
Cl1 La2 La1 108.78(3) . 2_655
S3 La2 La1 104.51(3) . 2_655
Cl1 La2 La1 74.19(3) 2_655 2_655
S4 La2 La1 47.25(3) 2_655 2_655
S2 La2 La1 48.71(3) . 2_655
La2 La2 La1 60.431(9) 2_655 2_655
La1 La2 La1 61.596(13) . 2_655
N1 La3 N1 109.4(3) . 2_655
N1 La3 S5 113.80(13) . 2_655
N1 La3 S5 94.15(13) 2_655 2_655
N1 La3 S5 94.15(13) . .
N1 La3 S5 113.80(13) 2_655 .
S5 La3 S5 131.38(6) 2_655 .
N1 La3 Cl1 153.76(14) . 2_655
N1 La3 Cl1 94.02(15) 2_655 2_655
S5 La3 Cl1 74.82(4) 2_655 2_655
S5 La3 Cl1 64.73(4) . 2_655
N1 La3 Cl1 94.02(15) . .
N1 La3 Cl1 153.76(14) 2_655 .
S5 La3 Cl1 64.73(4) 2_655 .
S5 La3 Cl1 74.82(4) . .
Cl1 La3 Cl1 66.44(5) 2_655 .
N1 La3 Si1 25.86(14) . .
N1 La3 Si1 92.15(15) 2_655 .
S5 La3 Si1 136.32(5) 2_655 .
S5 La3 Si1 83.74(5) . .
Cl1 La3 Si1 147.64(4) 2_655 .
Cl1 La3 Si1 113.79(5) . .
N1 La3 Si1 92.15(15) . 2_655
N1 La3 Si1 25.86(14) 2_655 2_655
S5 La3 Si1 83.74(5) 2_655 2_655
S5 La3 Si1 136.32(5) . 2_655
Cl1 La3 Si1 113.79(5) 2_655 2_655
Cl1 La3 Si1 147.64(4) . 2_655
Si1 La3 Si1 83.51(8) . 2_655
La2 Cl1 La2 82.66(4) . 2_655
La2 Cl1 La3 96.59(4) . .
La2 Cl1 La3 95.31(4) 2_655 .
C5 S1 Li1 104.7(3) . .
C5 S1 La1 89.7(2) . .
Li1 S1 La1 118.7(4) . .
C21 S2 La1 130.3(2) . .
C21 S2 La1 132.4(2) . 2_655
La1 S2 La1 86.68(4) . 2_655
C21 S2 La2 124.6(2) . .
La1 S2 La2 83.60(4) . .
La1 S2 La2 82.00(4) 2_655 .
C27 S3 La1 112.1(2) . .
C27 S3 La2 123.5(2) . .
La1 S3 La2 85.41(4) . .
C15 S4 La1 130.1(2) . .
C15 S4 La2 121.0(2) . 2_655
La1 S4 La2 84.19(4) . 2_655
C37 S5 La2 103.5(2) . .
C37 S5 La3 117.1(2) . .
La2 S5 La3 97.94(4) . .
N1 Si1 C43 113.7(4) . .
N1 Si1 C45 113.1(4) . .
C43 Si1 C45 107.6(4) . .
N1 Si1 C44 109.7(3) . .
C43 Si1 C44 107.8(4) . .
C45 Si1 C44 104.4(5) . .
C43 Si1 La3 129.1(3) . .
C45 Si1 La3 121.9(3) . .
C44 Si1 La3 72.5(3) . .
N1 Si2 C47 112.9(4) . .
N1 Si2 C48 110.6(4) . .
C47 Si2 C48 107.7(5) . .
N1 Si2 C46 114.2(4) . .
C47 Si2 C46 107.1(5) . .
C48 Si2 C46 103.8(4) . .
C1 O1 C4 109.1(7) . .
C1 O1 Li1 134.4(7) . .
C4 O1 Li1 115.5(6) . .
C14 O2 C11 109.5(6) . .
C14 O2 La1 127.3(5) . .
C11 O2 La1 123.2(4) . .
La2 O3 La2 111.4(2) . 2_655
La2 O3 La1 109.357(13) . 2_655
La2 O3 La1 109.070(13) 2_655 2_655
La2 O3 La1 109.070(13) . .
La2 O3 La1 109.357(13) 2_655 .
La1 O3 La1 108.5(2) 2_655 .
C36 O4 C33 109.6(6) . .
C36 O4 La2 130.3(5) . .
C33 O4 La2 120.1(4) . .
Si1 N1 Si2 119.6(3) . .
Si1 N1 La3 116.8(3) . .
Si2 N1 La3 123.4(3) . .
O1 C1 C2 102.8(8) . .
O1 C1 H1A 111.2 . .
C2 C1 H1A 111.2 . .
O1 C1 H1B 111.2 . .
C2 C1 H1B 111.2 . .
H1A C1 H1B 109.1 . .
C3 C2 C1 114.6(10) . .
C3 C2 H2A 108.6 . .
C1 C2 H2A 108.6 . .
C3 C2 H2B 108.6 . .
C1 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
C2 C3 C4 101.9(10) . .
C2 C3 H3A 111.4 . .
C4 C3 H3A 111.4 . .
C2 C3 H3B 111.4 . .
C4 C3 H3B 111.4 . .
H3A C3 H3B 109.3 . .
O1 C4 C3 109.6(9) . .
O1 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
O1 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C10 C5 C6 117.5(7) . .
C10 C5 S1 121.4(5) . .
C6 C5 S1 121.1(6) . .
C7 C6 C5 120.3(8) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C8 120.9(7) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C9 C8 C7 119.5(8) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 120.1(8) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C5 C10 C9 121.7(7) . .
C5 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
O2 C11 C12 103.1(7) . .
O2 C11 H11A 111.1 . .
C12 C11 H11A 111.1 . .
O2 C11 H11B 111.1 . .
C12 C11 H11B 111.1 . .
H11A C11 H11B 109.1 . .
C13 C12 C11 104.2(9) . .
C13 C12 H12A 110.9 . .
C11 C12 H12A 110.9 . .
C13 C12 H12B 110.9 . .
C11 C12 H12B 110.9 . .
H12A C12 H12B 108.9 . .
C12 C13 C14 105.5(9) . .
C12 C13 H13A 110.6 . .
C14 C13 H13A 110.6 . .
C12 C13 H13B 110.6 . .
C14 C13 H13B 110.6 . .
H13A C13 H13B 108.8 . .
O2 C14 C13 105.7(8) . .
O2 C14 H14A 110.6 . .
C13 C14 H14A 110.6 . .
O2 C14 H14B 110.6 . .
C13 C14 H14B 110.6 . .
H14A C14 H14B 108.7 . .
C16 C15 C20 118.1(6) . .
C16 C15 S4 122.6(5) . .
C20 C15 S4 119.1(5) . .
C15 C16 C17 120.7(6) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 120.2(7) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C19 C18 C17 119.0(7) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C20 C19 C18 120.9(7) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C19 C20 C15 121.0(7) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
C22 C21 C26 119.3(6) . .
C22 C21 S2 119.6(5) . .
C26 C21 S2 121.0(5) . .
C21 C22 C23 121.5(7) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C24 C23 C22 119.5(8) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C25 C24 C23 119.6(7) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 121.5(8) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C21 C26 C25 118.6(8) . .
C21 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
C28 C27 C32 119.1(6) . .
C28 C27 S3 122.6(5) . .
C32 C27 S3 117.9(5) . .
C27 C28 C29 120.5(7) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C30 C29 C28 119.8(8) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C31 C30 C29 120.3(7) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 119.8(8) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C31 C32 C27 120.5(8) . .
C31 C32 H32 119.8 . .
C27 C32 H32 119.8 . .
C34 C33 O4 104.3(7) . .
C34 C33 H33A 110.9 . .
O4 C33 H33A 110.9 . .
C34 C33 H33B 110.9 . .
O4 C33 H33B 110.9 . .
H33A C33 H33B 108.9 . .
C35 C34 C33 112.0(9) . .
C35 C34 H34A 109.2 . .
C33 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
C33 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C34 C35 C36 105.8(10) . .
C34 C35 H35A 110.6 . .
C36 C35 H35A 110.6 . .
C34 C35 H35B 110.6 . .
C36 C35 H35B 110.6 . .
H35A C35 H35B 108.7 . .
O4 C36 C35 106.3(8) . .
O4 C36 H36A 110.5 . .
C35 C36 H36A 110.5 . .
O4 C36 H36B 110.5 . .
C35 C36 H36B 110.5 . .
H36A C36 H36B 108.7 . .
C38 C37 C42 118.6(6) . .
C38 C37 S5 119.9(5) . .
C42 C37 S5 121.5(5) . .
C39 C38 C37 120.5(7) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C38 C39 C40 120.6(7) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C41 C40 C39 119.7(7) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 120.0(7) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C37 120.6(6) . .
C41 C42 H42 119.7 . .
C37 C42 H42 119.7 . .
Si1 C43 H43A 109.5 . .
Si1 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
Si1 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
Si1 C44 H44A 109.5 . .
Si1 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
Si1 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
Si1 C45 H45A 109.5 . .
Si1 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
Si1 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
Si2 C46 H46A 109.5 . .
Si2 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
Si2 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
Si2 C47 H47A 109.5 . .
Si2 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
Si2 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
Si2 C48 H48A 109.5 . .
Si2 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
Si2 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C54 C49 C50 119.9(4) . .
C54 C49 H49 120.1 . .
C50 C49 H49 120.1 . .
C51 C50 C49 120.2(4) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C50 C51 C52 119.5(5) . .
C50 C51 H51 120.3 . .
C52 C51 H51 120.3 . .
C51 C52 C53 119.5(6) . .
C51 C52 H52 120.3 . .
C53 C52 H52 120.3 . .
C54 C53 C52 119.7(5) . .
C54 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
C53 C54 C49 119.8(4) . .
C53 C54 C55 114(2) . .
C49 C54 C55 124(2) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O1 Li1 O1 98.1(9) 2_655 .
O1 Li1 S1 101.4(2) 2_655 .
O1 Li1 S1 119.8(2) . .
O1 Li1 S1 119.8(2) 2_655 2_655
O1 Li1 S1 101.4(2) . 2_655
S1 Li1 S1 115.9(7) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O3 2.523(3) .
La1 O2 2.549(4) .
La1 S1 2.8602(17) .
La1 S2 2.9296(15) .
La1 S3 2.9311(15) .
La1 S4 2.9555(16) .
La1 S2 3.0382(15) 2_655
La1 La2 3.9969(5) .
La1 La2 4.0040(5) 2_655
La1 La1 4.0965(9) 2_655
La2 O3 2.383(3) .
La2 O4 2.555(4) .
La2 S5 2.9457(15) .
La2 Cl1 2.9499(14) .
La2 S3 2.9618(15) .
La2 Cl1 3.0117(14) 2_655
La2 S4 3.0172(15) 2_655
La2 S2 3.0647(14) .
La2 La2 3.9372(8) 2_655
La2 La1 4.0040(5) 2_655
La3 N1 2.381(5) .
La3 N1 2.381(5) 2_655
La3 S5 3.0193(15) 2_655
La3 S5 3.0193(15) .
La3 Cl1 3.0767(14) 2_655
La3 Cl1 3.0767(14) .
La3 Si1 3.506(2) .
La3 Si1 3.506(2) 2_655
Cl1 La2 3.0117(14) 2_655
S1 C5 1.769(7) .
S1 Li1 2.505(10) .
S2 C21 1.777(6) .
S2 La1 3.0382(14) 2_655
S3 C27 1.783(6) .
S4 C15 1.772(6) .
S4 La2 3.0172(15) 2_655
S5 C37 1.772(7) .
Si1 N1 1.714(6) .
Si1 C43 1.873(10) .
Si1 C45 1.879(8) .
Si1 C44 1.888(10) .
Si2 N1 1.727(6) .
Si2 C47 1.855(10) .
Si2 C48 1.873(9) .
Si2 C46 1.880(8) .
O1 C1 1.391(10) .
O1 C4 1.457(12) .
O1 Li1 1.941(13) .
O2 C14 1.450(11) .
O2 C11 1.461(9) .
O3 La2 2.383(3) 2_655
O3 La1 2.523(3) 2_655
O4 C36 1.454(11) .
O4 C33 1.458(10) .
C1 C2 1.497(14) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.365(14) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.475(14) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.380(10) .
C5 C6 1.404(9) .
C6 C7 1.378(12) .
C6 H6 0.9500 .
C7 C8 1.384(14) .
C7 H7 0.9500 .
C8 C9 1.359(11) .
C8 H8 0.9500 .
C9 C10 1.390(11) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.496(13) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.475(14) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.494(14) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.380(9) .
C15 C20 1.390(9) .
C16 C17 1.389(9) .
C16 H16 0.9500 .
C17 C18 1.381(11) .
C17 H17 0.9500 .
C18 C19 1.371(12) .
C18 H18 0.9500 .
C19 C20 1.369(10) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.376(10) .
C21 C26 1.384(10) .
C22 C23 1.388(10) .
C22 H22 0.9500 .
C23 C24 1.374(12) .
C23 H23 0.9500 .
C24 C25 1.366(13) .
C24 H24 0.9500 .
C25 C26 1.405(10) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.378(9) .
C27 C32 1.397(9) .
C28 C29 1.390(10) .
C28 H28 0.9500 .
C29 C30 1.381(12) .
C29 H29 0.9500 .
C30 C31 1.380(13) .
C30 H30 0.9500 .
C31 C32 1.381(11) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.452(12) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.402(15) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.486(14) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.391(9) .
C37 C42 1.402(9) .
C38 C39 1.385(10) .
C38 H38 0.9500 .
C39 C40 1.389(12) .
C39 H39 0.9500 .
C40 C41 1.379(11) .
C40 H40 0.9500 .
C41 C42 1.396(10) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C54 1.262(13) .
C49 C50 1.264(13) .
C49 H49 0.9500 .
C50 C51 1.256(13) .
C50 H50 0.9500 .
C51 C52 1.267(13) .
C51 H51 0.9500 .
C52 C53 1.267(13) .
C52 H52 0.9500 .
C53 C54 1.259(13) .
C53 H53 0.9500 .
C54 C55 1.443(16) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
Li1 O1 1.941(13) 2_655
Li1 S1 2.505(10) 2_655
