#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/24/7012463.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_7012463
loop_
_publ_author_name
'Yan Xing'
'Zhan shi'
'Guanghua Li'
'Wenqin Pang'
_publ_section_title
;
 Hydrothermal synthesis and structure of
 [C2N2H10][La2(H2O)4(SO4)4]·2H2O, a new organically templated
 rare earth sulfate with a layer structure
;
_journal_issue                   5
_journal_name_full               'Dalton Trans.'
_journal_page_first              940
_journal_page_last               943
_journal_paper_doi               10.1039/b211076h
_journal_year                    2003
_chemical_formula_sum            'C2 H22 La2 N2 O22 S4'
_chemical_formula_weight         832.28
_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                 105.020(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9220(8)
_cell_length_b                   31.639(4)
_cell_length_c                   9.6388(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2038.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5905
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    4.654
_exptl_absorpt_correction_T_max  0.3888
_exptl_absorpt_correction_T_min  0.3053
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2916
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0282
_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)+(0.0089P)²+6.2270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                2295
_reflns_number_total             2916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211076h.txt
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012463
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.25437(6) 0.681015(14) 0.31031(5) 0.01331(12) Uani 1 1 d . . .
La2 La -0.36075(6) 0.568195(15) 0.22306(5) 0.01565(13) Uani 1 1 d . . .
S1 S -0.2456(3) 0.67093(6) 0.2519(2) 0.0166(5) Uani 1 1 d . . .
S2 S 0.2774(3) 0.75208(7) 0.0708(2) 0.0159(4) Uani 1 1 d . . .
S3 S 0.4149(3) 0.60128(6) 0.5258(2) 0.0160(4) Uani 1 1 d . . .
S4 S -0.9104(3) 0.58274(6) 0.0784(2) 0.0150(4) Uani 1 1 d . . .
O1 O -0.1281(7) 0.70175(17) 0.1905(5) 0.0201(13) Uani 1 1 d . . .
O2 O -0.0992(8) 0.64272(18) 0.3498(5) 0.0281(14) Uani 1 1 d . . .
O3 O -0.3735(7) 0.69330(16) 0.3283(5) 0.0216(13) Uani 1 1 d . . .
O4 O -0.3737(8) 0.64416(17) 0.1382(5) 0.0264(14) Uani 1 1 d . . .
O5 O 0.2959(7) 0.76094(17) 0.2245(5) 0.0222(13) Uani 1 1 d . . .
O6 O 0.2511(7) 0.70585(16) 0.0549(5) 0.0200(13) Uani 1 1 d . . .
O7 O 0.4523(7) 0.76710(17) 0.0256(5) 0.0224(13) Uani 1 1 d . . .
O8 O 0.1020(7) 0.77443(16) -0.0225(5) 0.0207(13) Uani 1 1 d . . .
O9 O 0.4605(7) 0.60772(17) 0.3825(5) 0.0223(13) Uani 1 1 d . . .
O10 O 0.3104(8) 0.64115(16) 0.5460(5) 0.0245(13) Uani 1 1 d . . .
O11 O 0.2837(7) 0.56500(17) 0.5203(6) 0.0265(13) Uani 1 1 d . . .
O12 O 0.5975(7) 0.59557(17) 0.6380(5) 0.0250(14) Uani 1 1 d . . .
O13 O -0.7243(7) 0.55731(17) 0.1000(5) 0.0222(13) Uani 1 1 d . . .
O14 O -0.8599(8) 0.62635(16) 0.1208(5) 0.0233(13) Uani 1 1 d . . .
O15 O -1.0236(7) 0.58069(16) -0.0731(5) 0.0216(13) Uani 1 1 d . . .
O16 O -1.0307(7) 0.56393(17) 0.1693(5) 0.0229(13) Uani 1 1 d . . .
O1W O -0.1106(8) 0.5509(2) 0.4501(6) 0.0325(16) Uani 1 1 d D . .
O2W O -0.3066(8) 0.49561(19) 0.1239(6) 0.0275(14) Uani 1 1 d D . .
O3W O -0.4316(8) 0.57480(19) -0.0593(6) 0.0244(14) Uani 1 1 d D . .
O4W O -0.4808(8) 0.50794(19) 0.3467(6) 0.0288(14) Uani 1 1 d D . .
O5W O -0.1310(9) 0.5174(2) 0.7081(6) 0.0292(14) Uani 1 1 d D . .
O6W O -0.6737(9) 0.6463(2) -0.1485(6) 0.0334(15) Uani 1 1 d D . .
C1 C -1.1347(11) 0.6838(3) -0.2990(8) 0.0242(19) Uani 1 1 d . . .
H1A H -1.2487 0.6935 -0.3736 0.080 Uiso 1 1 calc . . .
H1B H -1.0290 0.7046 -0.2873 0.080 Uiso 1 1 calc . . .
C2 C -1.1939(11) 0.6786(2) -0.1588(8) 0.0204(19) Uani 1 1 d . . .
H2A H -1.3028 0.6585 -0.1714 0.080 Uiso 1 1 calc . . .
H2B H -1.0813 0.6679 -0.0850 0.080 Uiso 1 1 calc . . .
N1 N -1.0645(9) 0.6427(2) -0.3411(6) 0.0244(17) Uani 1 1 d . . .
H1C H -1.0305 0.6456 -0.4235 0.080 Uiso 1 1 calc . . .
H1D H -1.1621 0.6236 -0.3520 0.080 Uiso 1 1 calc . . .
H1E H -0.9588 0.6340 -0.2730 0.080 Uiso 1 1 calc . . .
N2 N -1.2575(9) 0.7202(2) -0.1139(7) 0.0281(18) Uani 1 1 d . . .
H2C H -1.2915 0.7173 -0.0315 0.080 Uiso 1 1 calc . . .
H2D H -1.3620 0.7297 -0.1813 0.080 Uiso 1 1 calc . . .
H2E H -1.1570 0.7385 -0.1022 0.080 Uiso 1 1 calc . . .
H1WA H -0.125(15) 0.535(3) 0.521(8) 0.080 Uiso 1 1 d D . .
H1WB H 0.019(8) 0.547(3) 0.470(11) 0.080 Uiso 1 1 d D . .
H2WA H -0.269(15) 0.487(3) 0.052(8) 0.080 Uiso 1 1 d D . .
H2WB H -0.395(12) 0.487(3) 0.161(11) 0.080 Uiso 1 1 d D . .
H3WA H -0.536(11) 0.559(3) -0.090(10) 0.080 Uiso 1 1 d D . .
H3WB H -0.322(10) 0.575(3) -0.084(11) 0.080 Uiso 1 1 d D . .
H4WA H -0.608(8) 0.502(4) 0.311(10) 0.080 Uiso 1 1 d D . .
H4WB H -0.441(16) 0.484(2) 0.388(10) 0.080 Uiso 1 1 d D . .
H5WA H -0.093(16) 0.531(3) 0.786(8) 0.080 Uiso 1 1 d D . .
H5WB H -0.045(13) 0.499(3) 0.736(11) 0.080 Uiso 1 1 d D . .
H6WA H -0.598(14) 0.621(2) -0.114(10) 0.080 Uiso 1 1 d D . .
H6WB H -0.664(16) 0.639(3) -0.232(7) 0.080 Uiso 1 1 d 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
_geom_angle_publ_flag
O14 La1 O10 104.89(17) 1_655 . ?
O14 La1 O8 137.57(16) 1_655 4_576 ?
O10 La1 O8 72.73(16) . 4_576 ?
O14 La1 O3 106.10(16) 1_655 1_655 ?
O10 La1 O3 95.56(16) . 1_655 ?
O8 La1 O3 116.33(15) 4_576 1_655 ?
O14 La1 O6 65.74(16) 1_655 . ?
O10 La1 O6 165.27(16) . . ?
O8 La1 O6 121.95(16) 4_576 . ?
O3 La1 O6 77.21(16) 1_655 . ?
O14 La1 O1 76.31(16) 1_655 . ?
O10 La1 O1 114.32(16) . . ?
O8 La1 O1 67.37(15) 4_576 . ?
O3 La1 O1 148.64(15) 1_655 . ?
O6 La1 O1 75.58(15) . . ?
O14 La1 O5 117.69(15) 1_655 . ?
O10 La1 O5 137.39(16) . . ?
O8 La1 O5 76.78(15) 4_576 . ?
O3 La1 O5 72.19(16) 1_655 . ?
O6 La1 O5 52.93(15) . . ?
O1 La1 O5 79.07(15) . . ?
O14 La1 O9 68.97(16) 1_655 . ?
O10 La1 O9 53.03(15) . . ?
O8 La1 O9 125.62(15) 4_576 . ?
O3 La1 O9 70.16(16) 1_655 . ?
O6 La1 O9 112.24(15) . . ?
O1 La1 O9 135.52(16) . . ?
O5 La1 O9 141.96(15) . . ?
O14 La1 O7 168.40(16) 1_655 4_576 ?
O10 La1 O7 71.78(16) . 4_576 ?
O8 La1 O7 52.92(15) 4_576 4_576 ?
O3 La1 O7 63.83(14) 1_655 4_576 ?
O6 La1 O7 114.98(16) . 4_576 ?
O1 La1 O7 115.26(15) . 4_576 ?
O5 La1 O7 66.17(15) . 4_576 ?
O9 La1 O7 101.09(15) . 4_576 ?
O14 La1 O2 71.43(16) 1_655 . ?
O10 La1 O2 66.77(16) . . ?
O8 La1 O2 68.99(16) 4_576 . ?
O3 La1 O2 159.92(16) 1_655 . ?
O6 La1 O2 117.57(15) . . ?
O1 La1 O2 51.24(15) . . ?
O5 La1 O2 127.15(15) . . ?
O9 La1 O2 90.87(15) . . ?
O7 La1 O2 115.82(14) 4_576 . ?
O14 La1 S2 91.39(12) 1_655 . ?
O10 La1 S2 162.43(13) . . ?
O8 La1 S2 99.76(12) 4_576 . ?
O3 La1 S2 73.18(12) 1_655 . ?
O6 La1 S2 26.19(12) . . ?
O1 La1 S2 75.51(11) . . ?
O5 La1 S2 26.75(10) . . ?
O9 La1 S2 130.69(10) . . ?
O7 La1 S2 90.96(11) 4_576 . ?
O2 La1 S2 126.24(11) . . ?
O14 La1 S2 163.64(12) 1_655 4_576 ?
O10 La1 S2 70.57(12) . 4_576 ?
O8 La1 S2 26.38(11) 4_576 4_576 ?
O3 La1 S2 90.11(11) 1_655 4_576 ?
O6 La1 S2 121.65(12) . 4_576 ?
O1 La1 S2 91.07(11) . 4_576 ?
O5 La1 S2 68.87(11) . 4_576 ?
O9 La1 S2 116.09(11) . 4_576 ?
O7 La1 S2 26.55(10) 4_576 4_576 ?
O2 La1 S2 92.60(11) . 4_576 ?
S2 La1 S2 95.522(16) . 4_576 ?
O16 La2 O1W 72.58(17) 1_655 . ?
O16 La2 O4W 119.80(18) 1_655 . ?
O1W La2 O4W 69.69(19) . . ?
O16 La2 O13 139.48(16) 1_655 . ?
O1W La2 O13 140.62(17) . . ?
O4W La2 O13 72.82(18) . . ?
O16 La2 O4 86.64(18) 1_655 . ?
O1W La2 O4 116.98(19) . . ?
O4W La2 O4 152.70(18) . . ?
O13 La2 O4 91.73(17) . . ?
O16 La2 O9 140.83(17) 1_655 1_455 ?
O1W La2 O9 84.99(18) . 1_455 ?
O4W La2 O9 79.22(18) . 1_455 ?
O13 La2 O9 76.55(16) . 1_455 ?
O4 La2 O9 75.29(16) . 1_455 ?
O16 La2 O2W 68.85(17) 1_655 . ?
O1W La2 O2W 89.7(2) . . ?
O4W La2 O2W 65.91(19) . . ?
O13 La2 O2W 85.77(17) . . ?
O4 La2 O2W 136.82(17) . . ?
O9 La2 O2W 144.30(17) 1_455 . ?
O16 La2 O3W 73.97(16) 1_655 . ?
O1W La2 O3W 145.89(17) . . ?
O4W La2 O3W 123.66(19) . . ?
O13 La2 O3W 68.24(15) . . ?
O4 La2 O3W 67.11(17) . . ?
O9 La2 O3W 126.47(17) 1_455 . ?
O2W La2 O3W 72.06(19) . . ?
O16 La2 S1 81.78(13) 1_655 . ?
O1W La2 S1 92.55(15) . . ?
O4W La2 S1 143.45(15) . . ?
O13 La2 S1 111.15(13) . . ?
O4 La2 S1 24.70(12) . . ?
O9 La2 S1 67.26(12) 1_455 . ?
O2W La2 S1 148.37(12) . . ?
O3W La2 S1 89.16(13) . . ?
O16 La2 H2WB 86.2(14) 1_655 . ?
O1W La2 H2WB 89(2) . . ?
O4W La2 H2WB 48.9(14) . . ?
O13 La2 H2WB 75(2) . . ?
O4 La2 H2WB 149(2) . . ?
O9 La2 H2WB 126.0(12) 1_455 . ?
O2W La2 H2WB 18.4(11) . . ?
O3W La2 H2WB 82(2) . . ?
S1 La2 H2WB 166.7(12) . . ?
O3 S1 O4 108.8(3) . . ?
O3 S1 O1 110.2(3) . . ?
O4 S1 O1 111.4(3) . . ?
O3 S1 O2 111.7(3) . . ?
O4 S1 O2 107.7(3) . . ?
O1 S1 O2 107.0(3) . . ?
O3 S1 La2 110.4(2) . . ?
O4 S1 La2 45.5(2) . . ?
O1 S1 La2 138.4(2) . . ?
O2 S1 La2 65.0(2) . . ?
O3 S1 La1 126.5(2) . . ?
O4 S1 La1 124.6(2) . . ?
O1 S1 La1 50.3(2) . . ?
O2 S1 La1 56.7(2) . . ?
La2 S1 La1 108.55(5) . . ?
O7 S2 O6 112.2(3) . . ?
O7 S2 O5 111.8(3) . . ?
O6 S2 O5 105.5(3) . . ?
O7 S2 O8 105.9(3) . . ?
O6 S2 O8 110.4(3) . . ?
O5 S2 O8 111.1(3) . . ?
O7 S2 La1 129.0(2) . . ?
O6 S2 La1 50.40(19) . . ?
O5 S2 La1 55.1(2) . . ?
O8 S2 La1 125.0(2) . . ?
O7 S2 La1 56.0(2) . 4_575 ?
O6 S2 La1 125.7(2) . 4_575 ?
O5 S2 La1 128.5(2) . 4_575 ?
O8 S2 La1 49.93(19) . 4_575 ?
La1 S2 La1 173.75(7) . 4_575 ?
O12 S3 O11 110.2(3) . . ?
O12 S3 O10 111.6(3) . . ?
O11 S3 O10 110.7(3) . . ?
O12 S3 O9 110.6(3) . . ?
O11 S3 O9 110.5(3) . . ?
O10 S3 O9 103.2(3) . . ?
O12 S3 La1 131.1(2) . . ?
O11 S3 La1 118.6(2) . . ?
O10 S3 La1 48.29(19) . . ?
O9 S3 La1 55.4(2) . . ?
O14 S4 O15 110.4(3) . . ?
O14 S4 O16 110.2(3) . . ?
O15 S4 O16 109.5(3) . . ?
O14 S4 O13 109.7(3) . . ?
O15 S4 O13 109.6(3) . . ?
O16 S4 O13 107.4(3) . . ?
S1 O1 La1 104.4(3) . . ?
S1 O2 La1 97.3(3) . . ?
S1 O3 La1 128.1(3) . 1_455 ?
S1 O4 La2 109.8(3) . . ?
S2 O5 La1 98.1(3) . . ?
S2 O6 La1 103.4(2) . . ?
S2 O7 La1 97.5(2) . 4_575 ?
S2 O8 La1 103.7(2) . 4_575 ?
S3 O9 La2 137.6(3) . 1_655 ?
S3 O9 La1 97.4(2) . . ?
La2 O9 La1 124.86(18) 1_655 . ?
S3 O10 La1 105.7(2) . . ?
S4 O13 La2 135.9(3) . . ?
S4 O14 La1 150.7(3) . 1_455 ?
S4 O16 La2 142.5(3) . 1_455 ?
La2 O1W H1WA 128(7) . . ?
La2 O1W H1WB 132(7) . . ?
H1WA O1W H1WB 94(9) . . ?
La2 O2W H2WA 135(7) . . ?
La2 O2W H2WB 86(8) . . ?
H2WA O2W H2WB 133(10) . . ?
La2 O3W H3WA 103(7) . . ?
La2 O3W H3WB 111(7) . . ?
H3WA O3W H3WB 129(10) . . ?
La2 O4W H4WA 114(7) . . ?
La2 O4W H4WB 141(7) . . ?
H4WA O4W H4WB 99(10) . . ?
H5WA O5W H5WB 92(10) . . ?
H6WA O6W H6WB 87(9) . . ?
N1 C1 C2 109.4(6) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 109.4(6) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C2 N2 H2C 109.5 . . ?
C2 N2 H2D 109.5 . . ?
H2C N2 H2D 109.5 . . ?
C2 N2 H2E 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O14 2.491(5) 1_655 ?
La1 O10 2.539(5) . ?
La1 O8 2.565(5) 4_576 ?
La1 O3 2.566(5) 1_655 ?
La1 O6 2.579(5) . ?
La1 O1 2.681(5) . ?
La1 O5 2.699(5) . ?
La1 O9 2.717(5) . ?
La1 O7 2.721(5) 4_576 ?
La1 O2 2.844(5) . ?
La1 S2 3.256(2) . ?
La1 S2 3.256(2) 4_576 ?
La2 O16 2.474(5) 1_655 ?
La2 O1W 2.474(6) . ?
La2 O4W 2.501(6) . ?
La2 O13 2.512(5) . ?
La2 O4 2.533(5) . ?
La2 O9 2.538(5) 1_455 ?
La2 O2W 2.552(6) . ?
La2 O3W 2.646(5) . ?
La2 S1 3.341(2) . ?
La2 H2WB 2.62(11) . ?
S1 O3 1.472(5) . ?
S1 O4 1.484(5) . ?
S1 O1 1.487(5) . ?
S1 O2 1.490(5) . ?
S2 O7 1.468(5) . ?
S2 O6 1.477(5) . ?
S2 O5 1.480(5) . ?
S2 O8 1.489(5) . ?
S2 La1 3.256(2) 4_575 ?
S3 O12 1.446(5) . ?
S3 O11 1.456(5) . ?
S3 O10 1.492(5) . ?
S3 O9 1.509(5) . ?
S4 O14 1.456(5) . ?
S4 O15 1.468(5) . ?
S4 O16 1.481(5) . ?
S4 O13 1.487(5) . ?
O3 La1 2.566(4) 1_455 ?
O7 La1 2.721(5) 4_575 ?
O8 La1 2.565(5) 4_575 ?
O9 La2 2.538(5) 1_655 ?
O14 La1 2.491(5) 1_455 ?
O16 La2 2.474(5) 1_455 ?
O1W H1WA 0.88(5) . ?
O1W H1WB 0.87(5) . ?
O2W H2WA 0.85(5) . ?
O2W H2WB 0.83(5) . ?
O3W H3WA 0.87(5) . ?
O3W H3WB 0.85(5) . ?
O4W H4WA 0.88(5) . ?
O4W H4WB 0.85(5) . ?
O5W H5WA 0.84(5) . ?
O5W H5WB 0.84(5) . ?
O6W H6WA 0.95(5) . ?
O6W H6WB 0.85(5) . ?
C1 N1 1.481(10) . ?
C1 C2 1.520(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.488(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
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
N1 H1C O2 0.89 2.11 2.926(8) 151.3 1_454
N1 H1C O10 0.89 2.46 3.064(8) 125.8 1_454
N1 H1D O12 0.89 1.87 2.737(8) 165.2 1_354
N1 H1E O6W 0.89 2.06 2.859(8) 148.3 .
N2 H2C O1 0.89 2.20 2.896(8) 134.7 1_455
N2 H2C O7 0.89 2.54 3.073(8) 119.3 1_355
N2 H2D O5 0.89 2.32 3.138(8) 151.8 4_375
N2 H2E O8 0.89 2.09 2.962(8) 165.3 1_455
O1W H1WA O5W 0.88(5) 1.90(6) 2.740(8) 161(10) .
O1W H1WB O11 0.87(5) 1.86(6) 2.674(7) 154(10) .
O2W H2WA O13 0.85(5) 2.02(7) 2.783(7) 149(10) 3_465
O2W H2WB O4W 0.83(5) 2.13(9) 2.749(8) 132(10) .
O2W H2WB O3W 0.83(5) 2.38(10) 2.837(8) 116(9) 3_465
O3W H3WA O2W 0.87(5) 2.02(6) 2.837(8) 156(10) 3_465
O3W H3WB O15 0.85(5) 2.05(6) 2.868(7) 161(10) 1_655
O4W H4WA O5W 0.88(5) 1.87(6) 2.722(8) 163(10) 3_466
O4W H4WB O11 0.85(5) 1.98(5) 2.815(8) 166(10) 3_566
O5W H5WA O15 0.84(5) 2.06(6) 2.862(8) 159(11) 1_656
O5W H5WB O16 0.84(5) 2.18(7) 2.931(8) 149(10) 3_466
O5W H5WB O2W 0.84(5) 2.47(9) 3.070(8) 130(10) 3_566
O6W H6WA O3W 0.95(5) 1.86(5) 2.814(9) 173(9) .
O6W H6WB O10 0.85(5) 2.10(6) 2.923(7) 161(10) 1_454
