#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:28:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180436 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/05/7210558.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_7210558
loop_
_publ_author_name
'Li, Zhao-Hao'
'Zhang, Tian'
'Xue, Li-Ping'
'Miao, Shao-Bin'
'Zhao, Bang-Tun'
'Kan, Jian'
'Su, Wei-Ping'
_publ_section_title
;
 Three-dimensional pillared layered supramolecular networks comprising
 polymeric layers and tetrameric {H2O}4 pillars
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7423
_journal_paper_doi               10.1039/c3ce40645h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C18 H12 La2 O15 S3'
_chemical_formula_weight         842.28
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.4410(10)
_cell_angle_beta                 102.8500(10)
_cell_angle_gamma                102.9220(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1069(12)
_cell_length_b                   10.5452(13)
_cell_length_c                   13.5137(17)
_cell_measurement_reflns_used    6954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.39
_cell_volume                     1196.3(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8818
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.862
_exptl_absorpt_correction_T_max  0.5597
_exptl_absorpt_correction_T_min  0.3004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0179
_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)+(0.0244P)²+1.2543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                4088
_reflns_number_total             4373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40645h.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
La1 La 1.027403(16) 0.213916(14) 0.024120(11) 0.01330(5) Uani 1 1 d .
La2 La 0.640364(16) 0.393989(14) -0.079143(11) 0.01297(5) Uani 1 1 d .
S1 S 0.95619(11) 0.62733(11) 0.42281(6) 0.0419(2) Uani 1 1 d .
S2 S 0.78564(16) -0.01445(11) -0.48603(7) 0.0565(3) Uani 1 1 d .
S3 S 0.64551(16) 0.18057(13) 0.35454(8) 0.0627(4) Uani 1 1 d .
O1 O 1.1333(2) 0.47268(19) 0.14150(15) 0.0205(4) Uani 1 1 d .
O2 O 0.8802(2) 0.39815(19) 0.06796(15) 0.0205(4) Uani 1 1 d .
O3 O 0.8006(2) 0.63418(18) 0.05262(14) 0.0171(4) Uani 1 1 d .
O4 O 0.6526(2) 0.71580(19) 0.14592(15) 0.0202(4) Uani 1 1 d .
O5 O 0.8831(3) -0.19974(19) -0.21574(15) 0.0278(5) Uani 1 1 d .
O6 O 0.9453(2) -0.00123(19) -0.10786(14) 0.0201(4) Uani 1 1 d .
O7 O 0.8309(2) 0.23058(19) -0.13011(14) 0.0206(4) Uani 1 1 d .
O8 O 0.6194(2) 0.2275(2) -0.24787(15) 0.0273(5) Uani 1 1 d .
O9 O 0.7764(2) 0.11269(19) 0.05515(16) 0.0229(4) Uani 1 1 d .
O10 O 0.5748(2) 0.18410(19) -0.01633(15) 0.0196(4) Uani 1 1 d .
O11 O 0.5387(2) 0.42755(18) 0.07802(14) 0.0181(4) Uani 1 1 d .
O12 O 0.4481(3) 0.4752(2) 0.21333(16) 0.0306(5) Uani 1 1 d .
O13 O 1.2762(2) 0.1518(2) 0.02448(17) 0.0272(5) Uani 1 1 d .
H1W H 1.3539 0.1886 0.0046 0.041 Uiso 1 1 d R
H2W H 1.2851 0.0729 0.0223 0.041 Uiso 1 1 d R
O14 O 0.5305(4) 0.3404(4) 0.5629(2) 0.0742(10) Uani 1 1 d .
H3W H 0.5241 0.3056 0.6144 0.111 Uiso 1 1 d R
H4W H 0.5772 0.4216 0.5679 0.111 Uiso 1 1 d R
O15 O 0.7032(4) 0.6026(3) 0.5845(2) 0.0668(9) Uani 1 1 d .
H5W H 0.7461 0.6662 0.6390 0.100 Uiso 1 1 d R
H6W H 0.6449 0.6284 0.5384 0.100 Uiso 1 1 d R
C1 C 1.0324(4) 0.5485(3) 0.3322(2) 0.0294(7) Uani 1 1 d .
H1 H 1.1099 0.5054 0.3484 0.035 Uiso 1 1 calc R
C2 C 0.9655(3) 0.5569(3) 0.2337(2) 0.0182(6) Uani 1 1 d .
C3 C 0.8515(3) 0.6318(3) 0.2321(2) 0.0179(6) Uani 1 1 d .
C4 C 0.8365(4) 0.6760(3) 0.3299(2) 0.0302(7) Uani 1 1 d .
H4 H 0.7688 0.7266 0.3441 0.036 Uiso 1 1 calc R
C5 C 0.9951(3) 0.4758(3) 0.1413(2) 0.0152(5) Uani 1 1 d .
C6 C 0.7609(3) 0.6635(3) 0.1384(2) 0.0159(5) Uani 1 1 d .
C7 C 0.8583(5) -0.0825(4) -0.3869(2) 0.0412(9) Uani 1 1 d .
H7 H 0.9026 -0.1537 -0.3960 0.049 Uiso 1 1 calc R
C8 C 0.8444(4) -0.0211(3) -0.2928(2) 0.0233(6) Uani 1 1 d .
C9 C 0.7705(3) 0.0858(3) -0.3024(2) 0.0218(6) Uani 1 1 d .
C10 C 0.7300(4) 0.0958(3) -0.4033(2) 0.0352(8) Uani 1 1 d .
H10 H 0.6774 0.1564 -0.4248 0.042 Uiso 1 1 calc R
C11 C 0.8932(3) -0.0769(3) -0.2003(2) 0.0188(6) Uani 1 1 d .
C12 C 0.7376(3) 0.1850(3) -0.2214(2) 0.0178(6) Uani 1 1 d .
C13 C 0.6819(5) 0.1274(4) 0.2377(3) 0.0437(9) Uani 1 1 d .
H13 H 0.7243 0.0560 0.2231 0.052 Uiso 1 1 calc R
C14 C 0.6420(3) 0.2008(3) 0.1684(2) 0.0232(6) Uani 1 1 d .
C15 C 0.5795(3) 0.3056(3) 0.2124(2) 0.0222(6) Uani 1 1 d .
C16 C 0.5788(4) 0.3062(4) 0.3135(3) 0.0376(8) Uani 1 1 d .
H16 H 0.5458 0.3681 0.3552 0.045 Uiso 1 1 calc R
C17 C 0.6632(3) 0.1646(3) 0.0612(2) 0.0178(6) Uani 1 1 d .
C18 C 0.5189(3) 0.4077(3) 0.1653(2) 0.0177(6) 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'
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
O9 La1 O6 80.16(7) . .
O9 La1 O7 76.93(7) . .
O6 La1 O7 71.74(6) . .
O9 La1 O13 136.29(6) . .
O6 La1 O13 75.74(7) . .
O7 La1 O13 126.90(7) . .
O9 La1 O3 153.71(6) . 2_765
O6 La1 O3 102.64(6) . 2_765
O7 La1 O3 79.20(6) . 2_765
O13 La1 O3 68.35(6) . 2_765
O9 La1 O5 78.59(7) . 2_755
O6 La1 O5 115.45(6) . 2_755
O7 La1 O5 152.76(7) . 2_755
O13 La1 O5 79.67(7) . 2_755
O3 La1 O5 121.51(6) 2_765 2_755
O9 La1 O2 69.27(6) . .
O6 La1 O2 132.13(6) . .
O7 La1 O2 66.16(6) . .
O13 La1 O2 149.84(6) . .
O3 La1 O2 91.08(6) 2_765 .
O5 La1 O2 94.02(6) 2_755 .
O9 La1 O6 71.21(6) . 2_755
O6 La1 O6 66.62(7) . 2_755
O7 La1 O6 130.73(6) . 2_755
O13 La1 O6 65.89(6) . 2_755
O3 La1 O6 134.23(6) 2_765 2_755
O5 La1 O6 48.86(6) 2_755 2_755
O2 La1 O6 130.14(6) . 2_755
O9 La1 O1 107.44(6) . .
O6 La1 O1 169.33(6) . .
O7 La1 O1 102.23(6) . .
O13 La1 O1 102.27(6) . .
O3 La1 O1 67.19(6) 2_765 .
O5 La1 O1 74.01(6) 2_755 .
O2 La1 O1 48.05(6) . .
O6 La1 O1 122.50(6) 2_755 .
O9 La1 C5 84.93(7) . .
O6 La1 C5 156.74(7) . .
O7 La1 C5 87.61(6) . .
O13 La1 C5 126.69(7) . .
O3 La1 C5 83.23(6) 2_765 .
O5 La1 C5 78.46(6) 2_755 .
O2 La1 C5 24.62(6) . .
O6 La1 C5 124.76(6) 2_755 .
O1 La1 C5 24.66(6) . .
O9 La1 C11 74.18(7) . 2_755
O6 La1 C11 91.44(7) . 2_755
O7 La1 C11 148.65(7) . 2_755
O13 La1 C11 70.59(7) . 2_755
O3 La1 C11 131.27(7) 2_765 2_755
O5 La1 C11 24.06(7) 2_755 2_755
O2 La1 C11 113.29(7) . 2_755
O6 La1 C11 24.82(6) 2_755 2_755
O1 La1 C11 97.80(7) . 2_755
C5 La1 C11 101.59(7) . 2_755
O11 La2 O10 67.33(6) . .
O11 La2 O4 74.51(6) . 2_665
O10 La2 O4 70.61(6) . 2_665
O11 La2 O8 144.46(7) . .
O10 La2 O8 82.60(7) . .
O4 La2 O8 78.01(6) 2_665 .
O11 La2 O12 114.64(6) . 2_665
O10 La2 O12 146.23(7) . 2_665
O4 La2 O12 77.49(7) 2_665 2_665
O8 La2 O12 80.19(7) . 2_665
O11 La2 O2 78.56(6) . .
O10 La2 O2 71.94(6) . .
O4 La2 O2 139.98(6) 2_665 .
O8 La2 O2 110.57(6) . .
O12 La2 O2 141.60(7) 2_665 .
O11 La2 O1 136.08(6) . 2_765
O10 La2 O1 138.39(6) . 2_765
O4 La2 O1 139.22(6) 2_665 2_765
O8 La2 O1 79.22(7) . 2_765
O12 La2 O1 65.58(7) 2_665 2_765
O2 La2 O1 79.98(6) . 2_765
O11 La2 O3 69.82(6) . .
O10 La2 O3 122.36(6) . .
O4 La2 O3 130.07(6) 2_665 .
O8 La2 O3 145.50(6) . .
O12 La2 O3 86.77(7) 2_665 .
O2 La2 O3 63.22(6) . .
O1 La2 O3 66.32(6) 2_765 .
O11 La2 O11 66.20(6) . 2_665
O10 La2 O11 122.50(6) . 2_665
O4 La2 O11 65.91(6) 2_665 2_665
O8 La2 O11 121.10(6) . 2_665
O12 La2 O11 48.49(6) 2_665 2_665
O2 La2 O11 127.24(6) . 2_665
O1 La2 O11 98.88(6) 2_765 2_665
O3 La2 O11 68.24(5) . 2_665
O11 La2 O7 129.11(6) . .
O10 La2 O7 70.15(6) . .
O4 La2 O7 115.57(6) 2_665 .
O8 La2 O7 48.11(6) . .
O12 La2 O7 116.24(6) 2_665 .
O2 La2 O7 62.50(6) . .
O1 La2 O7 69.82(6) 2_765 .
O3 La2 O7 113.92(5) . .
O11 La2 O7 164.68(5) 2_665 .
O11 La2 C18 90.94(6) . 2_665
O10 La2 C18 139.92(7) . 2_665
O4 La2 C18 71.28(7) 2_665 2_665
O8 La2 C18 101.18(7) . 2_665
O12 La2 C18 23.80(7) 2_665 2_665
O2 La2 C18 138.59(6) . 2_665
O1 La2 C18 80.61(7) 2_765 2_665
O3 La2 C18 75.51(6) . 2_665
O11 La2 C18 24.75(6) 2_665 2_665
O7 La2 C18 139.94(6) . 2_665
O11 La2 C12 142.08(6) . .
O10 La2 C12 74.90(7) . .
O4 La2 C12 96.55(6) 2_665 .
O8 La2 C12 23.70(6) . .
O12 La2 C12 98.51(7) 2_665 .
O2 La2 C12 86.87(6) . .
O1 La2 C12 73.47(7) 2_765 .
O3 La2 C12 132.82(6) . .
O11 La2 C12 143.97(6) 2_665 .
O7 La2 C12 24.41(6) . .
C18 La2 C12 121.59(7) 2_665 .
C4 S1 C1 92.07(15) . .
C10 S2 C7 91.48(15) . .
C13 S3 C16 91.80(16) . .
C5 O1 La2 136.31(17) . 2_765
C5 O1 La1 91.14(15) . .
La2 O1 La1 109.57(7) 2_765 .
C5 O2 La2 143.26(16) . .
C5 O2 La1 94.90(15) . .
La2 O2 La1 115.90(7) . .
C6 O3 La1 128.38(16) . 2_765
C6 O3 La2 116.53(15) . .
La1 O3 La2 114.09(7) 2_765 .
C6 O4 La2 128.01(16) . 2_665
C11 O5 La1 98.96(16) . 2_755
C11 O6 La1 155.11(17) . .
C11 O6 La1 91.51(15) . 2_755
La1 O6 La1 113.38(7) . 2_755
C12 O7 La1 153.28(17) . .
C12 O7 La2 89.43(15) . .
La1 O7 La2 113.87(7) . .
C12 O8 La2 101.82(16) . .
C17 O9 La1 128.30(16) . .
C17 O10 La2 122.24(16) . .
C18 O11 La2 155.27(17) . .
C18 O11 La2 90.92(15) . 2_665
La2 O11 La2 113.80(6) . 2_665
C18 O12 La2 100.38(16) . 2_665
La1 O13 H1W 129.8 . .
La1 O13 H2W 123.7 . .
H1W O13 H2W 102.9 . .
H3W O14 H4W 125.1 . .
H5W O15 H6W 110.0 . .
C2 C1 S1 111.8(2) . .
C2 C1 H1 124.1 . .
S1 C1 H1 124.1 . .
C1 C2 C3 112.2(3) . .
C1 C2 C5 120.3(2) . .
C3 C2 C5 126.8(2) . .
C4 C3 C2 111.8(3) . .
C4 C3 C6 122.1(3) . .
C2 C3 C6 126.1(2) . .
C3 C4 S1 112.1(2) . .
C3 C4 H4 123.9 . .
S1 C4 H4 123.9 . .
O1 C5 O2 119.8(2) . .
O1 C5 C2 120.1(2) . .
O2 C5 C2 119.6(2) . .
O1 C5 La1 64.20(13) . .
O2 C5 La1 60.49(13) . .
C2 C5 La1 150.61(17) . .
O4 C6 O3 123.8(2) . .
O4 C6 C3 119.3(2) . .
O3 C6 C3 116.9(2) . .
C8 C7 S2 112.6(2) . .
C8 C7 H7 123.7 . .
S2 C7 H7 123.7 . .
C7 C8 C9 111.4(3) . .
C7 C8 C11 118.3(3) . .
C9 C8 C11 130.1(2) . .
C10 C9 C8 111.5(3) . .
C10 C9 C12 117.4(3) . .
C8 C9 C12 131.1(2) . .
C9 C10 S2 112.9(2) . .
C9 C10 H10 123.5 . .
S2 C10 H10 123.5 . .
O5 C11 O6 120.6(2) . .
O5 C11 C8 118.5(2) . .
O6 C11 C8 121.0(2) . .
O5 C11 La1 56.98(14) . 2_755
O6 C11 La1 63.67(14) . 2_755
C8 C11 La1 174.9(2) . 2_755
O8 C12 O7 120.6(2) . .
O8 C12 C9 118.4(2) . .
O7 C12 C9 120.9(2) . .
O8 C12 La2 54.48(13) . .
O7 C12 La2 66.16(14) . .
C9 C12 La2 172.66(18) . .
C14 C13 S3 112.6(3) . .
C14 C13 H13 123.7 . .
S3 C13 H13 123.7 . .
C13 C14 C15 111.7(3) . .
C13 C14 C17 119.1(3) . .
C15 C14 C17 129.2(3) . .
C16 C15 C14 111.5(3) . .
C16 C15 C18 118.0(3) . .
C14 C15 C18 130.5(3) . .
C15 C16 S3 112.4(2) . .
C15 C16 H16 123.8 . .
S3 C16 H16 123.8 . .
O10 C17 O9 123.2(3) . .
O10 C17 C14 121.3(2) . .
O9 C17 C14 115.5(2) . .
O12 C18 O11 119.9(2) . .
O12 C18 C15 118.7(2) . .
O11 C18 C15 121.4(2) . .
O12 C18 La2 55.82(14) . 2_665
O11 C18 La2 64.33(13) . 2_665
C15 C18 La2 172.87(19) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O9 2.4570(19) .
La1 O6 2.4635(19) .
La1 O7 2.4885(18) .
La1 O13 2.4943(19) .
La1 O3 2.5095(18) 2_765
La1 O5 2.578(2) 2_755
La1 O2 2.6502(18) .
La1 O6 2.7233(19) 2_755
La1 O1 2.7324(19) .
La1 C5 3.034(3) .
La1 C11 3.037(3) 2_755
La2 O11 2.4985(18) .
La2 O10 2.5082(19) .
La2 O4 2.5381(19) 2_665
La2 O8 2.554(2) .
La2 O12 2.568(2) 2_665
La2 O2 2.5920(18) .
La2 O1 2.6154(19) 2_765
La2 O3 2.6966(18) .
La2 O11 2.7520(18) 2_665
La2 O7 2.8093(19) .
La2 C18 3.053(3) 2_665
La2 C12 3.071(3) .
S1 C4 1.704(3) .
S1 C1 1.714(3) .
S2 C10 1.704(3) .
S2 C7 1.708(3) .
S3 C13 1.706(4) .
S3 C16 1.705(3) .
O1 C5 1.266(3) .
O1 La2 2.6154(19) 2_765
O2 C5 1.269(3) .
O3 C6 1.295(3) .
O3 La1 2.5095(18) 2_765
O4 C6 1.247(3) .
O4 La2 2.5381(18) 2_665
O5 C11 1.253(3) .
O5 La1 2.578(2) 2_755
O6 C11 1.276(3) .
O6 La1 2.7233(19) 2_755
O7 C12 1.270(3) .
O8 C12 1.261(3) .
O9 C17 1.282(3) .
O10 C17 1.251(3) .
O11 C18 1.278(3) .
O11 La2 2.7520(18) 2_665
O12 C18 1.252(3) .
O12 La2 2.568(2) 2_665
O13 H1W 0.8500 .
O13 H2W 0.8500 .
O14 H3W 0.8500 .
O14 H4W 0.8500 .
O15 H5W 0.8500 .
O15 H6W 0.8500 .
C1 C2 1.362(4) .
C1 H1 0.9300 .
C2 C3 1.438(4) .
C2 C5 1.493(4) .
C3 C4 1.367(4) .
C3 C6 1.486(4) .
C4 H4 0.9300 .
C7 C8 1.365(4) .
C7 H7 0.9300 .
C8 C9 1.447(4) .
C8 C11 1.497(4) .
C9 C10 1.360(4) .
C9 C12 1.501(4) .
C10 H10 0.9300 .
C11 La1 3.037(3) 2_755
C13 C14 1.359(4) .
C13 H13 0.9300 .
C14 C15 1.446(4) .
C14 C17 1.495(4) .
C15 C16 1.366(4) .
C15 C18 1.493(4) .
C16 H16 0.9300 .
C18 La2 3.053(3) 2_665
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H1W O10 0.85 2.10 2.853(3) 146.8 1_655
O13 H1W O4 0.85 2.42 3.016(3) 127.4 2_765
O13 H1W O11 0.85 2.57 3.170(3) 128.2 1_655
O13 H2W O9 0.85 1.94 2.693(3) 147.8 2_755
O14 H3W O8 0.85 2.25 3.037(4) 154.4 1_556
O14 H4W O15 0.85 1.94 2.786(5) 174.2 .
O15 H5W O5 0.85 2.13 2.964(4) 168.3 1_566
O15 H6W O14 0.85 1.99 2.825(4) 167.0 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O9 La1 O1 C5 -25.00(16) . .
O6 La1 O1 C5 109.4(3) . .
O7 La1 O1 C5 54.95(15) . .
O13 La1 O1 C5 -172.53(15) . .
O3 La1 O1 C5 127.55(16) 2_765 .
O5 La1 O1 C5 -97.20(15) 2_755 .
O2 La1 O1 C5 13.62(14) . .
O6 La1 O1 C5 -103.45(15) 2_755 .
C11 La1 O1 C5 -100.80(15) 2_755 .
O9 La1 O1 La2 -165.78(7) . 2_765
O6 La1 O1 La2 -31.4(3) . 2_765
O7 La1 O1 La2 -85.83(8) . 2_765
O13 La1 O1 La2 46.69(8) . 2_765
O3 La1 O1 La2 -13.23(6) 2_765 2_765
O5 La1 O1 La2 122.02(8) 2_755 2_765
O2 La1 O1 La2 -127.15(10) . 2_765
O6 La1 O1 La2 115.78(7) 2_755 2_765
C5 La1 O1 La2 -140.78(18) . 2_765
C11 La1 O1 La2 118.43(8) 2_755 2_765
O11 La2 O2 C5 -79.4(3) . .
O10 La2 O2 C5 -149.1(3) . .
O4 La2 O2 C5 -127.8(3) 2_665 .
O8 La2 O2 C5 136.4(3) . .
O12 La2 O2 C5 36.0(3) 2_665 .
O1 La2 O2 C5 62.0(3) 2_765 .
O3 La2 O2 C5 -6.4(3) . .
O11 La2 O2 C5 -31.6(3) 2_665 .
O7 La2 O2 C5 134.4(3) . .
C18 La2 O2 C5 -1.2(3) 2_665 .
C12 La2 O2 C5 135.8(3) . .
O11 La2 O2 La1 136.56(9) . .
O10 La2 O2 La1 66.90(8) . .
O4 La2 O2 La1 88.23(11) 2_665 .
O8 La2 O2 La1 -7.61(10) . .
O12 La2 O2 La1 -108.01(10) 2_665 .
O1 La2 O2 La1 -82.00(8) 2_765 .
O3 La2 O2 La1 -150.43(10) . .
O11 La2 O2 La1 -175.59(6) 2_665 .
O7 La2 O2 La1 -9.64(6) . .
C18 La2 O2 La1 -145.21(8) 2_665 .
C12 La2 O2 La1 -8.23(8) . .
O9 La1 O2 C5 126.80(16) . .
O6 La1 O2 C5 -179.27(14) . .
O7 La1 O2 C5 -148.77(17) . .
O13 La1 O2 C5 -25.7(2) . .
O3 La1 O2 C5 -71.08(15) 2_765 .
O5 La1 O2 C5 50.61(16) 2_755 .
O6 La1 O2 C5 87.14(16) 2_755 .
O1 La1 O2 C5 -13.65(14) . .
C11 La1 O2 C5 65.51(16) 2_755 .
O9 La1 O2 La2 -73.87(8) . .
O6 La1 O2 La2 -19.94(12) . .
O7 La1 O2 La2 10.56(7) . .
O13 La1 O2 La2 133.65(11) . .
O3 La1 O2 La2 88.25(8) 2_765 .
O5 La1 O2 La2 -150.06(8) 2_755 .
O6 La1 O2 La2 -113.53(8) 2_755 .
O1 La1 O2 La2 145.68(12) . .
C5 La1 O2 La2 159.3(2) . .
C11 La1 O2 La2 -135.16(8) 2_755 .
O11 La2 O3 C6 0.97(17) . .
O10 La2 O3 C6 -43.06(19) . .
O4 La2 O3 C6 48.04(19) 2_665 .
O8 La2 O3 C6 -173.82(16) . .
O12 La2 O3 C6 118.72(18) 2_665 .
O2 La2 O3 C6 -86.10(18) . .
O1 La2 O3 C6 -176.59(19) 2_765 .
O11 La2 O3 C6 72.53(17) 2_665 .
O7 La2 O3 C6 -123.93(17) . .
C18 La2 O3 C6 97.46(18) 2_665 .
C12 La2 O3 C6 -142.66(17) . .
O11 La2 O3 La1 -168.50(9) . 2_765
O10 La2 O3 La1 147.47(7) . 2_765
O4 La2 O3 La1 -121.43(8) 2_665 2_765
O8 La2 O3 La1 16.71(14) . 2_765
O12 La2 O3 La1 -50.75(8) 2_665 2_765
O2 La2 O3 La1 104.43(9) . 2_765
O1 La2 O3 La1 13.94(7) 2_765 2_765
O11 La2 O3 La1 -96.94(8) 2_665 2_765
O7 La2 O3 La1 66.60(8) . 2_765
C18 La2 O3 La1 -72.01(8) 2_665 2_765
C12 La2 O3 La1 47.87(11) . 2_765
O9 La1 O6 C11 106.3(4) . .
O7 La1 O6 C11 26.9(4) . .
O13 La1 O6 C11 -110.5(4) . .
O3 La1 O6 C11 -47.0(4) 2_765 .
O5 La1 O6 C11 178.5(4) 2_755 .
O2 La1 O6 C11 56.2(5) . .
O6 La1 O6 C11 180.0(5) 2_755 .
O1 La1 O6 C11 -29.9(6) . .
C5 La1 O6 C11 55.4(5) . .
C11 La1 O6 C11 180.0(4) 2_755 .
O9 La1 O6 La1 -73.67(8) . 2_755
O7 La1 O6 La1 -153.04(9) . 2_755
O13 La1 O6 La1 69.56(8) . 2_755
O3 La1 O6 La1 133.00(7) 2_765 2_755
O5 La1 O6 La1 -1.42(10) 2_755 2_755
O2 La1 O6 La1 -123.77(8) . 2_755
O6 La1 O6 La1 0.0 2_755 2_755
O1 La1 O6 La1 150.1(3) . 2_755
C5 La1 O6 La1 -124.55(15) . 2_755
C11 La1 O6 La1 0.01(8) 2_755 2_755
O9 La1 O7 C12 -85.5(4) . .
O6 La1 O7 C12 -1.7(4) . .
O13 La1 O7 C12 53.4(4) . .
O3 La1 O7 C12 105.6(4) 2_765 .
O5 La1 O7 C12 -112.0(4) 2_755 .
O2 La1 O7 C12 -158.3(4) . .
O6 La1 O7 C12 -35.0(4) 2_755 .
O1 La1 O7 C12 169.2(4) . .
C5 La1 O7 C12 -170.8(4) . .
C11 La1 O7 C12 -62.3(4) 2_755 .
O9 La1 O7 La2 63.28(8) . .
O6 La1 O7 La2 147.08(9) . .
O13 La1 O7 La2 -157.82(7) . .
O3 La1 O7 La2 -105.62(8) 2_765 .
O5 La1 O7 La2 36.73(17) 2_755 .
O2 La1 O7 La2 -9.57(6) . .
O6 La1 O7 La2 113.76(8) 2_755 .
O1 La1 O7 La2 -42.05(8) . .
C5 La1 O7 La2 -22.06(8) . .
C11 La1 O7 La2 86.48(14) 2_755 .
O11 La2 O7 C12 131.96(15) . .
O10 La2 O7 C12 97.20(16) . .
O4 La2 O7 C12 41.54(17) 2_665 .
O8 La2 O7 C12 -0.85(15) . .
O12 La2 O7 C12 -46.64(17) 2_665 .
O2 La2 O7 C12 176.61(17) . .
O1 La2 O7 C12 -94.39(16) 2_765 .
O3 La2 O7 C12 -145.27(15) . .
O11 La2 O7 C12 -50.4(3) 2_665 .
C18 La2 O7 C12 -49.40(19) 2_665 .
O11 La2 O7 La1 -34.55(11) . .
O10 La2 O7 La1 -69.31(8) . .
O4 La2 O7 La1 -124.97(8) 2_665 .
O8 La2 O7 La1 -167.36(12) . .
O12 La2 O7 La1 146.85(8) 2_665 .
O2 La2 O7 La1 10.10(7) . .
O1 La2 O7 La1 99.10(8) 2_765 .
O3 La2 O7 La1 48.22(9) . .
O11 La2 O7 La1 143.07(17) 2_665 .
C18 La2 O7 La1 144.09(9) 2_665 .
C12 La2 O7 La1 -166.5(2) . .
O11 La2 O8 C12 -100.79(19) . .
O10 La2 O8 C12 -69.04(18) . .
O4 La2 O8 C12 -140.70(18) 2_665 .
O12 La2 O8 C12 140.14(18) 2_665 .
O2 La2 O8 C12 -1.54(19) . .
O1 La2 O8 C12 73.36(17) 2_765 .
O3 La2 O8 C12 70.8(2) . .
O11 La2 O8 C12 167.29(16) 2_665 .
O7 La2 O8 C12 0.87(15) . .
C18 La2 O8 C12 151.42(17) 2_665 .
O6 La1 O9 C17 -130.0(2) . .
O7 La1 O9 C17 -56.6(2) . .
O13 La1 O9 C17 172.9(2) . .
O3 La1 O9 C17 -31.4(3) 2_765 .
O5 La1 O9 C17 111.3(2) 2_755 .
O2 La1 O9 C17 12.5(2) . .
O6 La1 O9 C17 161.5(2) 2_755 .
O1 La1 O9 C17 42.3(2) . .
C5 La1 O9 C17 32.1(2) . .
C11 La1 O9 C17 135.7(2) 2_755 .
O11 La2 O10 C17 -78.0(2) . .
O4 La2 O10 C17 -158.8(2) 2_665 .
O8 La2 O10 C17 121.3(2) . .
O12 La2 O10 C17 -178.87(18) 2_665 .
O2 La2 O10 C17 6.82(19) . .
O1 La2 O10 C17 56.8(2) 2_765 .
O3 La2 O10 C17 -33.0(2) . .
O11 La2 O10 C17 -116.3(2) 2_665 .
O7 La2 O10 C17 73.3(2) . .
C18 La2 O10 C17 -140.07(19) 2_665 .
C12 La2 O10 C17 98.5(2) . .
O10 La2 O11 C18 33.8(4) . .
O4 La2 O11 C18 108.9(4) 2_665 .
O8 La2 O11 C18 68.2(4) . .
O12 La2 O11 C18 176.9(4) 2_665 .
O2 La2 O11 C18 -41.2(4) . .
O1 La2 O11 C18 -103.5(4) 2_765 .
O3 La2 O11 C18 -106.7(4) . .
O11 La2 O11 C18 178.9(5) 2_665 .
O7 La2 O11 C18 -1.8(4) . .
C18 La2 O11 C18 179.1(4) 2_665 .
C12 La2 O11 C18 28.3(5) . .
O10 La2 O11 La2 -145.15(9) . 2_665
O4 La2 O11 La2 -70.08(7) 2_665 2_665
O8 La2 O11 La2 -110.71(10) . 2_665
O12 La2 O11 La2 -2.07(10) 2_665 2_665
O2 La2 O11 La2 139.82(8) . 2_665
O1 La2 O11 La2 77.59(10) 2_765 2_665
O3 La2 O11 La2 74.37(7) . 2_665
O11 La2 O11 La2 0.0 2_665 2_665
O7 La2 O11 La2 179.31(6) . 2_665
C18 La2 O11 La2 0.19(8) 2_665 2_665
C12 La2 O11 La2 -150.68(9) . 2_665
C4 S1 C1 C2 -1.3(3) . .
S1 C1 C2 C3 1.3(3) . .
S1 C1 C2 C5 -169.7(2) . .
C1 C2 C3 C4 -0.5(4) . .
C5 C2 C3 C4 169.7(3) . .
C1 C2 C3 C6 177.9(3) . .
C5 C2 C3 C6 -11.8(5) . .
C2 C3 C4 S1 -0.5(3) . .
C6 C3 C4 S1 -179.0(2) . .
C1 S1 C4 C3 1.0(3) . .
La2 O1 C5 O2 95.5(3) 2_765 .
La1 O1 C5 O2 -24.9(2) . .
La2 O1 C5 C2 -92.6(3) 2_765 .
La1 O1 C5 C2 147.0(2) . .
La2 O1 C5 La1 120.4(2) 2_765 .
La2 O2 C5 O1 -122.1(3) . .
La1 O2 C5 O1 25.9(2) . .
La2 O2 C5 C2 66.0(4) . .
La1 O2 C5 C2 -146.1(2) . .
La2 O2 C5 La1 -147.9(3) . .
C1 C2 C5 O1 -47.3(4) . .
C3 C2 C5 O1 143.2(3) . .
C1 C2 C5 O2 124.6(3) . .
C3 C2 C5 O2 -44.9(4) . .
C1 C2 C5 La1 43.0(5) . .
C3 C2 C5 La1 -126.5(3) . .
O9 La1 C5 O1 156.12(15) . .
O6 La1 C5 O1 -153.75(16) . .
O7 La1 C5 O1 -126.80(15) . .
O13 La1 C5 O1 9.12(18) . .
O3 La1 C5 O1 -47.39(14) 2_765 .
O5 La1 C5 O1 76.76(15) 2_755 .
O2 La1 C5 O1 -155.1(2) . .
O6 La1 C5 O1 93.21(15) 2_755 .
C11 La1 C5 O1 83.43(15) 2_755 .
O9 La1 C5 O2 -48.75(15) . .
O6 La1 C5 O2 1.4(3) . .
O7 La1 C5 O2 28.34(15) . .
O13 La1 C5 O2 164.25(14) . .
O3 La1 C5 O2 107.74(15) 2_765 .
O5 La1 C5 O2 -128.11(16) 2_755 .
O6 La1 C5 O2 -111.66(15) 2_755 .
O1 La1 C5 O2 155.1(2) . .
C11 La1 C5 O2 -121.43(15) 2_755 .
O9 La1 C5 C2 50.0(4) . .
O6 La1 C5 C2 100.1(4) . .
O7 La1 C5 C2 127.0(4) . .
O13 La1 C5 C2 -97.0(4) . .
O3 La1 C5 C2 -153.6(4) 2_765 .
O5 La1 C5 C2 -29.4(4) 2_755 .
O2 La1 C5 C2 98.7(4) . .
O6 La1 C5 C2 -13.0(4) 2_755 .
O1 La1 C5 C2 -106.2(4) . .
C11 La1 C5 C2 -22.7(4) 2_755 .
La2 O4 C6 O3 74.7(3) 2_665 .
La2 O4 C6 C3 -105.2(2) 2_665 .
La1 O3 C6 O4 82.0(3) 2_765 .
La2 O3 C6 O4 -85.7(3) . .
La1 O3 C6 C3 -98.1(2) 2_765 .
La2 O3 C6 C3 94.2(2) . .
C4 C3 C6 O4 -10.1(4) . .
C2 C3 C6 O4 171.6(3) . .
C4 C3 C6 O3 170.0(3) . .
C2 C3 C6 O3 -8.3(4) . .
C10 S2 C7 C8 -1.5(3) . .
S2 C7 C8 C9 0.3(4) . .
S2 C7 C8 C11 175.8(2) . .
C7 C8 C9 C10 1.6(4) . .
C11 C8 C9 C10 -173.3(3) . .
C7 C8 C9 C12 -176.5(3) . .
C11 C8 C9 C12 8.6(6) . .
C8 C9 C10 S2 -2.7(4) . .
C12 C9 C10 S2 175.7(2) . .
C7 S2 C10 C9 2.5(3) . .
La1 O5 C11 O6 3.3(3) 2_755 .
La1 O5 C11 C8 -177.4(2) 2_755 .
La1 O6 C11 O5 176.9(3) . .
La1 O6 C11 O5 -3.1(3) 2_755 .
La1 O6 C11 C8 -2.3(6) . .
La1 O6 C11 C8 177.6(2) 2_755 .
La1 O6 C11 La1 -180.0(4) . 2_755
C7 C8 C11 O5 -28.8(4) . .
C9 C8 C11 O5 145.8(3) . .
C7 C8 C11 O6 150.5(3) . .
C9 C8 C11 O6 -34.9(5) . .
C7 C8 C11 La1 -54(2) . 2_755
C9 C8 C11 La1 120(2) . 2_755
La2 O8 C12 O7 -1.7(3) . .
La2 O8 C12 C9 -178.0(2) . .
La1 O7 C12 O8 153.2(3) . .
La2 O7 C12 O8 1.5(3) . .
La1 O7 C12 C9 -30.6(6) . .
La2 O7 C12 C9 177.7(2) . .
La1 O7 C12 La2 151.7(4) . .
C10 C9 C12 O8 32.4(4) . .
C8 C9 C12 O8 -149.6(3) . .
C10 C9 C12 O7 -143.9(3) . .
C8 C9 C12 O7 34.1(5) . .
C10 C9 C12 La2 19.3(17) . .
C8 C9 C12 La2 -162.7(13) . .
O11 La2 C12 O8 111.72(18) . .
O10 La2 C12 O8 106.43(18) . .
O4 La2 C12 O8 38.59(18) 2_665 .
O12 La2 C12 O8 -39.69(18) 2_665 .
O2 La2 C12 O8 178.56(18) . .
O1 La2 C12 O8 -100.97(18) 2_765 .
O3 La2 C12 O8 -133.19(16) . .
O11 La2 C12 O8 -18.7(2) 2_665 .
O7 La2 C12 O8 -178.4(3) . .
C18 La2 C12 O8 -33.4(2) 2_665 .
O11 La2 C12 O7 -69.85(19) . .
O10 La2 C12 O7 -75.14(15) . .
O4 La2 C12 O7 -142.98(15) 2_665 .
O8 La2 C12 O7 178.4(3) . .
O12 La2 C12 O7 138.74(15) 2_665 .
O2 La2 C12 O7 -3.01(15) . .
O1 La2 C12 O7 77.46(15) 2_765 .
O3 La2 C12 O7 45.24(18) . .
O11 La2 C12 O7 159.75(13) 2_665 .
C18 La2 C12 O7 145.00(14) 2_665 .
O11 La2 C12 C9 125.9(15) . .
O10 La2 C12 C9 120.6(15) . .
O4 La2 C12 C9 52.8(15) 2_665 .
O8 La2 C12 C9 14.2(14) . .
O12 La2 C12 C9 -25.5(15) 2_665 .
O2 La2 C12 C9 -167.3(15) . .
O1 La2 C12 C9 -86.8(15) 2_765 .
O3 La2 C12 C9 -119.0(15) . .
O11 La2 C12 C9 -4.5(16) 2_665 .
O7 La2 C12 C9 -164.3(16) . .
C18 La2 C12 C9 -19.3(15) 2_665 .
C16 S3 C13 C14 -1.2(3) . .
S3 C13 C14 C15 0.2(4) . .
S3 C13 C14 C17 -178.6(2) . .
C13 C14 C15 C16 1.1(4) . .
C17 C14 C15 C16 179.8(3) . .
C13 C14 C15 C18 -178.9(3) . .
C17 C14 C15 C18 -0.2(5) . .
C14 C15 C16 S3 -2.0(4) . .
C18 C15 C16 S3 178.0(2) . .
C13 S3 C16 C15 1.8(3) . .
La2 O10 C17 O9 -86.8(3) . .
La2 O10 C17 C14 93.5(3) . .
La1 O9 C17 O10 72.0(3) . .
La1 O9 C17 C14 -108.3(2) . .
C13 C14 C17 O10 149.1(3) . .
C15 C14 C17 O10 -29.5(5) . .
C13 C14 C17 O9 -30.6(4) . .
C15 C14 C17 O9 150.8(3) . .
La2 O12 C18 O11 5.7(3) 2_665 .
La2 O12 C18 C15 -174.7(2) 2_665 .
La2 O11 C18 O12 175.7(3) . .
La2 O11 C18 O12 -5.2(3) 2_665 .
La2 O11 C18 C15 -3.8(6) . .
La2 O11 C18 C15 175.2(2) 2_665 .
La2 O11 C18 La2 -179.0(4) . 2_665
C16 C15 C18 O12 -11.0(4) . .
C14 C15 C18 O12 169.0(3) . .
C16 C15 C18 O11 168.6(3) . .
C14 C15 C18 O11 -11.4(5) . .
C16 C15 C18 La2 -48.9(17) . 2_665
C14 C15 C18 La2 131.2(14) . 2_665
