#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/71/2207110.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2207110
loop_
_publ_author_name
'Hao, Hong-Qing'
' Zhang, Hui'
'Chen, Jian-Gu'
'Ng, Seik Weng'
_publ_section_title
;catena-Poly[[[diaqua(pyrimidin-2-ylsulfanylacetato)lanthanum(III)]-di-μ-pyrimidin-2-ylsulfanylacetato]
 trihydrate]
;
_journal_coeditor_code           XU6055
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1960
_journal_page_last               m1962
_journal_paper_doi               10.1107/S1600536805028096
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[La (C6 H5 N2 O2 S1)3 (H2 O)2], 3H2 O'
_chemical_formula_moiety         'La,3C6 H5 N2 O2 S, 2H2 O, 3H2 O'
_chemical_formula_sum            'C18 H25 La N6 O11 S3'
_chemical_formula_weight         736.53
_chemical_name_systematic
;
catena-Poly[[[diaqua(pyrimidin-2-ylsulfanylacetato)lanthanum(III)]-di-
μ-pyrimidin-2-ylsulfanylacetato] trihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.0460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8145(3)
_cell_length_b                   11.8211(5)
_cell_length_c                   25.8870(10)
_cell_measurement_reflns_used    7684
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.3
_cell_volume                     2676.98(18)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15909
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6110
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.16
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.044
_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)+(0.0499P)²+4.1463P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.107
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                5749
_reflns_number_total             6110
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu6055.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2677.0(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
La1 0.24487(2) 0.48747(2) 0.498420(10) 0.02170(10) Uani d . 1 La
S1 0.5311(2) 0.39430(10) 0.69500(4) 0.0470(3) Uani d . 1 S
S2 0.4673(2) 0.08040(10) 0.55240(5) 0.0476(3) Uani d . 1 S
S3 -0.0317(2) 0.21670(10) 0.34125(4) 0.0404(3) Uani d . 1 S
O1 0.3454(3) 0.4736(3) 0.59650(10) 0.0350(10) Uani d . 1 O
O2 0.5419(3) 0.4989(2) 0.55470(10) 0.0310(10) Uani d . 1 O
O3 0.1503(3) 0.3031(2) 0.53760(10) 0.0350(10) Uani d . 1 O
O4 0.3790(3) 0.2962(2) 0.51390(10) 0.0350(10) Uani d . 1 O
O5 -0.0392(3) 0.4333(2) 0.45580(10) 0.0260(10) Uani d . 1 O
O6 0.1484(3) 0.3640(3) 0.41880(10) 0.0350(10) Uani d . 1 O
O1w 0.3398(3) 0.6877(3) 0.52140(10) 0.0370(10) Uani d D 1 O
O2w 0.1468(3) 0.6245(3) 0.42760(10) 0.0380(10) Uani d D 1 O
O3w 0.0981(4) 0.8355(3) 0.50420(10) 0.0500(10) Uani d D 1 O
O4w -0.0958(4) 0.5996(3) 0.35340(10) 0.0490(10) Uani d D 1 O
O5w 0.1230(6) 1.0288(4) 0.4489(2) 0.0770(10) Uani d D 1 O
N1 0.7112(5) 0.2556(4) 0.6491(2) 0.0460(10) Uani d . 1 N
N2 0.6024(5) 0.1919(4) 0.7227(2) 0.0580(10) Uani d . 1 N
N3 0.3869(4) -0.0388(3) 0.63130(10) 0.0350(10) Uani d . 1 N
N4 0.5952(4) -0.1016(3) 0.58960(10) 0.0400(10) Uani d . 1 N
N5 0.0257(4) 0.4134(3) 0.29690(10) 0.0370(10) Uani d . 1 N
N6 0.1111(5) 0.2424(4) 0.2629(2) 0.0530(10) Uani d . 1 N
C1 0.4845(4) 0.4851(3) 0.59590(10) 0.0250(10) Uani d . 1 C
C2 0.5888(5) 0.4845(4) 0.6462(2) 0.0350(10) Uani d . 1 C
C3 0.6261(5) 0.2679(4) 0.6867(2) 0.0370(10) Uani d . 1 C
C4 0.7790(7) 0.1555(5) 0.6472(2) 0.0600(10) Uani d . 1 C
C5 0.7640(7) 0.0724(5) 0.6819(2) 0.0600(10) Uani d . 1 C
C6 0.6737(7) 0.0952(5) 0.7191(2) 0.065(2) Uani d . 1 C
C7 0.2768(4) 0.2565(3) 0.5380(2) 0.0310(10) Uani d . 1 C
C8 0.3067(5) 0.1532(4) 0.5705(2) 0.0410(10) Uani d . 1 C
C9 0.4812(5) -0.0313(3) 0.5962(2) 0.0320(10) Uani d . 1 C
C10 0.4121(5) -0.1244(4) 0.6640(2) 0.0390(10) Uani d . 1 C
C11 0.5247(6) -0.2007(4) 0.6611(2) 0.0400(10) Uani d . 1 C
C12 0.6136(5) -0.1871(4) 0.6220(2) 0.0430(10) Uani d . 1 C
C13 0.0111(4) 0.3731(3) 0.42190(10) 0.0250(10) Uani d . 1 C
C14 -0.1050(5) 0.3133(4) 0.3845(2) 0.0340(10) Uani d . 1 C
C15 0.0412(5) 0.3026(4) 0.2959(2) 0.0350(10) Uani d . 1 C
C16 0.0885(6) 0.4681(5) 0.2604(2) 0.0490(10) Uani d . 1 C
C17 0.1640(7) 0.4162(5) 0.2243(2) 0.0560(10) Uani d . 1 C
C18 0.1719(7) 0.3016(5) 0.2273(2) 0.059(2) Uani d . 1 C
H1w1 0.275(3) 0.740(3) 0.512(2) 0.044 Uiso d D 1 H
H1w2 0.425(2) 0.707(3) 0.512(2) 0.044 Uiso d D 1 H
H2w1 0.211(3) 0.656(4) 0.4100(10) 0.045 Uiso d D 1 H
H2w2 0.064(3) 0.612(4) 0.4080(10) 0.045 Uiso d D 1 H
H3w1 0.117(6) 0.890(3) 0.485(2) 0.059 Uiso d D 1 H
H3w2 0.041(6) 0.788(3) 0.487(2) 0.059 Uiso d D 1 H
H4w1 -0.184(3) 0.588(4) 0.363(2) 0.059 Uiso d D 1 H
H4w2 -0.082(5) 0.553(4) 0.329(2) 0.059 Uiso d D 1 H
H5w1 0.064(6) 1.080(4) 0.458(3) 0.092 Uiso d D 1 H
H5w2 0.203(4) 1.058(5) 0.439(3) 0.092 Uiso d D 1 H
H2a 0.5967 0.5611 0.6597 0.041 Uiso calc R 1 H
H2b 0.6900 0.4616 0.6391 0.041 Uiso calc R 1 H
H4 0.8393 0.1422 0.6207 0.072 Uiso calc R 1 H
H5 0.8133 0.0032 0.6803 0.072 Uiso calc R 1 H
H6 0.6612 0.0392 0.7434 0.078 Uiso calc R 1 H
H8a 0.2179 0.1041 0.5659 0.049 Uiso calc R 1 H
H8b 0.3254 0.1743 0.6069 0.049 Uiso calc R 1 H
H10 0.3496 -0.1325 0.6902 0.046 Uiso calc R 1 H
H11 0.5409 -0.2601 0.6847 0.048 Uiso calc R 1 H
H12 0.6894 -0.2401 0.6182 0.052 Uiso calc R 1 H
H14a -0.1651 0.3698 0.3640 0.041 Uiso calc R 1 H
H14b -0.1736 0.2725 0.4044 0.041 Uiso calc R 1 H
H16 0.0805 0.5466 0.2593 0.059 Uiso calc R 1 H
H17 0.2076 0.4567 0.1991 0.067 Uiso calc R 1 H
H18 0.2224 0.2630 0.2031 0.071 Uiso calc R 1 H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 La1 O2 . . 46.90(10) yes
O1 La1 O2 . 3_666 111.00(10) yes
O1 La1 O3 . . 69.50(10) yes
O1 La1 O4 . . 72.20(10) yes
O1 La1 O5 . . 125.20(10) yes
O1 La1 O5 . 3_566 74.70(10) yes
O1 La1 O6 . . 141.80(10) yes
O1 La1 O1w . . 76.60(10) yes
O1 La1 O2w . . 143.10(10) yes
O2 La1 O2 . 3_666 64.20(10) yes
O2 La1 O3 . . 99.20(10) yes
O2 La1 O4 . . 65.30(10) yes
O2 La1 O5 . . 167.50(10) yes
O2 La1 O5 . 3_566 114.90(10) yes
O2 La1 O6 . . 129.00(10) yes
O2 La1 O1w . . 65.30(10) yes
O2 La1 O2w . . 123.80(10) yes
O2 La1 O3 3_666 . 125.350(10) yes
O2 La1 O4 3_666 . 77.10(10) yes
O2 La1 O5 3_666 3_566 153.80(10) yes
O2 La1 O5 3_666 . 121.50(10) yes
O2 La1 O6 3_666 . 77.90(10) yes
O2 La1 O1w 3_666 . 79.60(10) yes
O2 La1 O2w 3_666 . 76.70(10) yes
O3 La1 O4 . . 50.10(10) yes
O3 La1 O5 . . 68.30(10) yes
O3 La1 O5 . 3_566 80.80(10) yes
O3 La1 O6 . . 75.30(10) yes
O3 La1 O1w . . 143.30(10) yes
O3 La1 O2w . . 136.80(10) yes
O4 La1 O5 . . 104.10(10) yes
O4 La1 O5 . 3_566 127.80(10) yes
O4 La1 O6 . . 74.10(10) yes
O4 La1 O1w . . 130.50(10) yes
O4 La1 O2w . . 142.40(10) yes
O5 La1 O5 . 3_566 65.50(10) yes
O5 La1 O6 . . 48.60(10) yes
O5 La1 O1w . . 125.30(10) yes
O5 La1 O2w . . 68.60(10) yes
O5 La1 O6 3_566 . 114.10(10) yes
O5 La1 O1w 3_566 . 77.00(10) yes
O5 La1 O2w 3_566 . 84.20(10) yes
O6 La1 O1w . . 140.80(10) yes
O6 La1 O2w . . 74.50(10) yes
O1w La1 O2w . . 69.30(10) yes
C3 S1 C2 . . 104.1(2) no
C9 S2 C8 . . 101.1(2) no
C15 S3 C14 . . 104.1(2) no
C1 O1 La1 . . 101.6(2) no
C1 O2 La1 . 3_666 154.5(3) no
C1 O2 La1 . . 89.3(2) no
La1 O2 La1 3_666 . 115.82(10) no
C7 O3 La1 . . 92.6(2) no
C7 O4 La1 . . 93.6(2) no
C13 O5 La1 . 3_566 153.6(2) no
C13 O5 La1 . . 91.8(2) no
La1 O5 La1 3_566 . 114.49(9) no
C13 O6 La1 . . 97.5(2) no
C3 N1 C4 . . 115.4(4) no
C6 N2 C3 . . 114.8(5) no
C9 N3 C10 . . 115.2(4) no
C12 N4 C9 . . 115.8(4) no
C15 N5 C16 . . 114.8(4) no
C15 N6 C18 . . 115.3(5) no
O1 C1 O2 . . 122.2(4) no
O1 C1 C2 . . 119.5(4) no
O2 C1 C2 . . 118.3(4) no
C1 C2 S1 . . 115.0(3) no
N1 C3 N2 . . 126.9(5) no
N1 C3 S1 . . 121.1(3) no
N2 C3 S1 . . 112.0(4) no
N1 C4 C5 . . 122.8(5) no
C4 C5 C6 . . 116.4(6) no
N2 C6 C5 . . 123.6(5) no
O4 C7 O3 . . 122.1(4) no
O4 C7 C8 . . 120.1(4) no
O3 C7 C8 . . 117.7(4) no
C7 C8 S2 . . 110.0(3) no
N3 C9 N4 . . 126.9(4) no
N3 C9 S2 . . 120.4(3) no
N4 C9 S2 . . 112.7(3) no
N3 C10 C11 . . 123.0(4) no
C10 C11 C12 . . 117.1(4) no
N4 C12 C11 . . 121.9(4) no
O6 C13 O5 . . 122.1(4) no
O6 C13 C14 . . 121.3(3) no
O5 C13 C14 . . 116.6(3) no
C13 C14 S3 . . 116.0(3) no
N5 C15 N6 . . 127.3(4) no
N5 C15 S3 . . 121.3(3) no
N6 C15 S3 . . 111.3(4) no
N5 C16 C17 . . 123.6(5) no
C16 C17 C18 . . 116.0(5) no
N6 C18 C17 . . 123.0(5) no
La1 O1w H1w1 . . 114(3) no
La1 O1w H1w2 . . 117(3) no
H1w1 O1w H1w2 . . 109(2) no
La1 O2w H2w1 . . 118(3) no
La1 O2w H2w2 . . 121(3) no
H2w1 O2w H2w2 . . 110(2) no
H3w1 O3w H3w2 . . 110(2) no
H4w1 O4w H4w2 . . 109(2) no
H5w1 O5w H5w2 . . 110(2) no
C1 C2 H2a . . 108.5 no
S1 C2 H2a . . 108.5 no
C1 C2 H2b . . 108.5 no
S1 C2 H2b . . 108.5 no
H2a C2 H2b . . 107.5 no
N1 C4 H4 . . 118.6 no
C5 C4 H4 . . 118.6 no
C4 C5 H5 . . 121.8 no
C6 C5 H5 . . 121.8 no
N2 C6 H6 . . 118.2 no
C5 C6 H6 . . 118.2 no
C7 C8 H8a . . 109.7 no
S2 C8 H8a . . 109.7 no
C7 C8 H8b . . 109.7 no
S2 C8 H8b . . 109.7 no
H8a C8 H8b . . 108.2 no
N3 C10 H10 . . 118.5 no
C11 C10 H10 . . 118.5 no
C10 C11 H11 . . 121.4 no
C12 C11 H11 . . 121.4 no
N4 C12 H12 . . 119.0 no
C11 C12 H12 . . 119.0 no
C13 C14 H14a . . 108.3 no
S3 C14 H14a . . 108.3 no
C13 C14 H14b . . 108.3 no
S3 C14 H14b . . 108.3 no
H14a C14 H14b . . 107.4 no
N5 C16 H16 . . 118.2 no
C17 C16 H16 . . 118.2 no
C16 C17 H17 . . 122.0 no
C18 C17 H17 . . 122.0 no
N6 C18 H18 . . 118.5 no
C17 C18 H18 . . 118.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La1 O1 . 2.590(3) yes
La1 O2 . 2.838(3) yes
La1 O2 3_666 2.466(3) yes
La1 O3 . 2.584(3) yes
La1 O4 . 2.560(3) yes
La1 O5 . 2.687(3) yes
La1 O5 3_566 2.469(2) yes
La1 O6 . 2.583(3) yes
La1 O1w . 2.556(3) yes
La1 O2w . 2.518(3) yes
S1 C3 . 1.740(5) no
S1 C2 . 1.775(4) no
S2 C9 . 1.734(4) no
S2 C8 . 1.769(4) no
S3 C15 . 1.734(4) no
S3 C14 . 1.776(4) no
O1 C1 . 1.236(5) no
O2 C1 . 1.247(5) no
O3 C7 . 1.243(5) no
O4 C7 . 1.249(5) no
O5 C13 . 1.254(4) no
O6 C13 . 1.227(4) no
O1w H1w1 . 0.850(10) no
O1w H1w2 . 0.850(10) no
O2w H2w1 . 0.850(10) no
O2w H2w2 . 0.850(10) no
O3w H3w1 . 0.850(10) no
O3w H3w2 . 0.850(10) no
O4w H4w1 . 0.850(10) no
O4w H4w2 . 0.850(10) no
O5w H5w1 . 0.850(10) no
O5w H5w2 . 0.850(10) no
N1 C3 . 1.308(6) no
N1 C4 . 1.329(7) no
N2 C6 . 1.314(8) no
N2 C3 . 1.329(6) no
N3 C9 . 1.309(5) no
N3 C10 . 1.319(5) no
N4 C12 . 1.311(6) no
N4 C9 . 1.331(5) no
N5 C15 . 1.317(6) no
N5 C16 . 1.323(6) no
N6 C15 . 1.322(5) no
N6 C18 . 1.321(7) no
C1 C2 . 1.498(5) no
C4 C5 . 1.349(8) no
C5 C6 . 1.348(9) no
C7 C8 . 1.488(6) no
C10 C11 . 1.351(6) no
C11 C12 . 1.362(6) no
C13 C14 . 1.496(5) no
C16 C17 . 1.358(7) no
C17 C18 . 1.359(8) no
C2 H2a . 0.97 no
C2 H2b . 0.97 no
C4 H4 . 0.93 no
C5 H5 . 0.93 no
C6 H6 . 0.93 no
C8 H8a . 0.97 no
C8 H8b . 0.97 no
C10 H10 . 0.93 no
C11 H11 . 0.93 no
C12 H12 . 0.93 no
C14 H14a . 0.97 no
C14 H14b . 0.97 no
C16 H16 . 0.93 no
C17 H17 . 0.93 no
C18 H18 . 0.93 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1w H1w1 O3w . 0.850(10) 1.920(10) 2.749(5) 165(4) yes
O1w H1w2 O4 3_666 0.850(10) 1.93(2) 2.751(4) 164(4) yes
O2w H2w1 N1 3_666 0.850(10) 2.05(2) 2.852(5) 158(4) yes
O2w H2w2 O4w . 0.850(10) 1.88(2) 2.709(5) 167(4) yes
O3w H3w1 O5w . 0.850(10) 1.89(2) 2.718(5) 166(6) yes
O3w H3w2 O3 3_566 0.850(10) 2.03(2) 2.840(5) 158(5) yes
O4w H4w1 O1 3_566 0.850(10) 2.01(2) 2.823(4) 160(5) yes
O4w H4w2 N5 . 0.850(10) 2.13(3) 2.918(5) 154(5) yes
O5w H5w1 O3w 3_576 0.850(10) 2.09(2) 2.903(6) 162(6) yes
O5w H5w2 N4 3_666 0.850(10) 2.08(2) 2.918(6) 169(6) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 La1 O1 C1 3_666 . 4.6(3) no
O5 La1 O1 C1 3_566 . -148.5(3) no
O2w La1 O1 C1 . . -91.2(3) no
O1w La1 O1 C1 . . -68.5(2) no
O4 La1 O1 C1 . . 72.6(2) no
O3 La1 O1 C1 . . 125.8(3) no
O6 La1 O1 C1 . . 101.8(3) no
O5 La1 O1 C1 . . 167.5(2) no
O2 La1 O1 C1 . . 0.1(2) no
O2 La1 O2 C1 3_666 . -175.4(3) no
O5 La1 O2 C1 3_566 . 33.7(2) no
O2w La1 O2 C1 . . 133.8(2) no
O1w La1 O2 C1 . . 94.6(2) no
O4 La1 O2 C1 . . -88.3(2) no
O3 La1 O2 C1 . . -50.5(2) no
O6 La1 O2 C1 . . -129.0(2) no
O1 La1 O2 C1 . . 0.0(2) no
O5 La1 O2 C1 . . -55.3(4) no
O5 La1 O2 La1 3_566 3_666 -151.00(10) no
O2w La1 O2 La1 . 3_666 -50.9(2) no
O1w La1 O2 La1 . 3_666 -90.10(10) no
O4 La1 O2 La1 . 3_666 87.10(10) no
O3 La1 O2 La1 . 3_666 124.90(10) no
O6 La1 O2 La1 . 3_666 46.4(2) no
O1 La1 O2 La1 . 3_666 175.3(2) no
O5 La1 O2 La1 . 3_666 120.0(3) no
O2 La1 O3 C7 3_666 . 25.3(3) no
O5 La1 O3 C7 3_566 . -153.4(3) no
O2w La1 O3 C7 . . 135.4(2) no
O1w La1 O3 C7 . . -100.1(3) no
O4 La1 O3 C7 . . 7.1(2) no
O6 La1 O3 C7 . . 88.5(2) no
O1 La1 O3 C7 . . -76.4(2) no
O5 La1 O3 C7 . . 139.4(3) no
O2 La1 O3 C7 . . -39.5(3) no
O2 La1 O4 C7 3_666 . -171.9(3) no
O5 La1 O4 C7 3_566 . 17.5(3) no
O2w La1 O4 C7 . . -125.3(2) no
O1w La1 O4 C7 . . 124.3(2) no
O3 La1 O4 C7 . . -7.1(2) no
O6 La1 O4 C7 . . -91.0(2) no
O1 La1 O4 C7 . . 70.8(2) no
O5 La1 O4 C7 . . -52.2(3) no
O2 La1 O4 C7 . . 120.8(3) no
O2 La1 O5 C13 3_666 . 31.2(2) no
O5 La1 O5 C13 3_566 . -177.5(3) no
O2w La1 O5 C13 . . 89.1(2) no
O1w La1 O5 C13 . . 131.2(2) no
O4 La1 O5 C13 . . -52.1(2) no
O3 La1 O5 C13 . . -88.0(2) no
O6 La1 O5 C13 . . 1.3(2) no
O1 La1 O5 C13 . . -130.1(2) no
O2 La1 O5 C13 . . -82.8(4) no
O2 La1 O5 La1 3_666 3_566 -151.30(10) no
O2w La1 O5 La1 . 3_566 -93.40(10) no
O1w La1 O5 La1 . 3_566 -51.3(2) no
O4 La1 O5 La1 . 3_566 125.40(10) no
O3 La1 O5 La1 . 3_566 89.60(10) no
O6 La1 O5 La1 . 3_566 178.8(2) no
O1 La1 O5 La1 . 3_566 47.5(2) no
O2 La1 O5 La1 . 3_566 94.8(3) no
O2 La1 O6 C13 3_666 . -155.6(3) no
O5 La1 O6 C13 3_566 . -0.1(3) no
O2w La1 O6 C13 . . -76.2(2) no
O1w La1 O6 C13 . . -99.3(3) no
O4 La1 O6 C13 . . 124.7(3) no
O3 La1 O6 C13 . . 72.6(2) no
O1 La1 O6 C13 . . 95.8(3) no
O5 La1 O6 C13 . . -1.3(2) no
O2 La1 O6 C13 . . 162.6(2) no
La1 O1 C1 O2 . . -0.1(4) no
La1 O1 C1 C2 . . 178.9(3) no
La1 O2 C1 O1 3_666 . -170.2(4) no
La1 O2 C1 O1 . . 0.1(4) no
La1 O2 C1 C2 3_666 . 10.8(8) no
La1 O2 C1 C2 . . -178.9(3) no
O1 C1 C2 S1 . . 33.9(5) no
O2 C1 C2 S1 . . -147.1(3) no
C3 S1 C2 C1 . . 93.1(3) no
C4 N1 C3 N2 . . 0.7(7) no
C4 N1 C3 S1 . . 179.4(4) no
C6 N2 C3 N1 . . 0.0(8) no
C6 N2 C3 S1 . . -178.8(4) no
C2 S1 C3 N1 . . -2.7(4) no
C2 S1 C3 N2 . . 176.2(3) no
C3 N1 C4 C5 . . -1.1(8) no
N1 C4 C5 C6 . . 0.9(9) no
C3 N2 C6 C5 . . -0.3(9) no
C4 C5 C6 N2 . . -0.2(9) no
La1 O4 C7 O3 . . 13.4(4) no
La1 O4 C7 C8 . . -163.7(4) no
La1 O3 C7 O4 . . -13.3(4) no
La1 O3 C7 C8 . . 163.9(3) no
O4 C7 C8 S2 . . -18.4(5) no
O3 C7 C8 S2 . . 164.4(3) no
C9 S2 C8 C7 . . 178.3(3) no
C10 N3 C9 N4 . . 1.6(7) no
C10 N3 C9 S2 . . -177.2(3) no
C12 N4 C9 N3 . . 0.2(7) no
C12 N4 C9 S2 . . 179.0(4) no
C8 S2 C9 N3 . . -2.2(4) no
C8 S2 C9 N4 . . 178.8(4) no
C9 N3 C10 C11 . . -1.4(7) no
N3 C10 C11 C12 . . -0.5(7) no
C9 N4 C12 C11 . . -2.3(7) no
C10 C11 C12 N4 . . 2.5(7) no
La1 O6 C13 O5 . . 2.5(4) no
La1 O6 C13 C14 . . -178.3(3) no
La1 O5 C13 O6 3_566 . -177.3(4) no
La1 O5 C13 O6 . . -2.4(4) no
La1 O5 C13 C14 3_566 . 3.4(7) no
La1 O5 C13 C14 . . 178.4(3) no
O6 C13 C14 S3 . . 7.3(5) no
O5 C13 C14 S3 . . -173.4(3) no
C15 S3 C14 C13 . . -74.9(4) no
C16 N5 C15 N6 . . -0.1(7) no
C16 N5 C15 S3 . . 179.2(3) no
C18 N6 C15 N5 . . 0.2(7) no
C18 N6 C15 S3 . . -179.2(4) no
C14 S3 C15 N5 . . -4.2(4) no
C14 S3 C15 N6 . . 175.2(3) no
C15 N5 C16 C17 . . -0.2(7) no
N5 C16 C17 C18 . . 0.3(9) no
C15 N6 C18 C17 . . 0.0(8) no
C16 C17 C18 N6 . . -0.2(9) no
