#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:42:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180233 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/19/7111906.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_7111906
loop_
_publ_author_name
'Yongqin Wei'
'Qiaohong Li'
'Rongjian Sa'
'Kechen Wu'
_publ_section_title
;
 A white-light-emitting LnMOF with color properties improved via Eu3+
 doping: an alternative approach to a rational design for solid-state
 lighting
;
_journal_name_full               Chem.Commun.
_journal_page_first              1820
_journal_paper_doi               10.1039/c3cc48344d
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C29 H18 La N3 O7 S'
_chemical_formula_weight         691.44
_chemical_name_systematic
; 
 ? 
;
_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                 120.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.490(5)
_cell_length_b                   11.144(3)
_cell_length_c                   16.625(4)
_cell_measurement_reflns_used    7025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.3124
_cell_volume                     2641.5(14)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20273
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7827
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.065
_refine_diff_density_max         2.991
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    CONSTRU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1269P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                3957
_reflns_number_total             5950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48344d.txt
_cod_data_source_block           14
_cod_original_cell_volume        2641.5(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7111906
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
La1 La 0.85260(2) 0.00001(3) -0.06160(2) 0.01758(17) Uani 1 1 d .
S1 S 0.63985(11) -0.17779(17) -0.23627(12) 0.0329(4) Uani 1 1 d .
O1 O 0.6797(4) -0.2962(5) -0.2065(5) 0.0572(17) Uani 1 1 d .
O2 O 0.5830(4) -0.1681(7) -0.3347(4) 0.0638(19) Uani 1 1 d .
O3 O 0.7117(3) -0.0831(4) -0.1957(3) 0.0322(11) Uani 1 1 d .
O4 O 0.8590(3) 0.0893(4) -0.2048(3) 0.0324(11) Uani 1 1 d .
O5 O 0.9973(3) 0.0605(4) -0.0829(3) 0.0244(9) Uani 1 1 d .
O6 O 0.9247(3) 0.3240(4) -0.4555(3) 0.0285(10) Uani 1 1 d .
O7 O 1.0799(3) 0.3245(4) -0.3994(3) 0.0277(10) Uani 1 1 d .
N1 N 0.2590(3) -0.1997(5) 0.1133(4) 0.0262(11) Uani 1 1 d .
N2 N 0.2661(3) -0.0362(5) -0.0056(4) 0.0210(10) Uani 1 1 d .
N3 N 0.1863(4) 0.1821(5) -0.0199(4) 0.0252(11) Uani 1 1 d .
C1 C 0.2502(5) -0.2844(6) 0.1660(4) 0.0307(15) Uani 1 1 d .
H1A H 0.2284 -0.2608 0.2055 0.037 Uiso 1 1 calc R
C2 C 0.2709(5) -0.4024(6) 0.1653(5) 0.0348(15) Uani 1 1 d .
H2A H 0.2629 -0.4571 0.2030 0.042 Uiso 1 1 calc R
C3 C 0.3032(5) -0.4392(6) 0.1090(5) 0.0393(17) Uani 1 1 d .
H3A H 0.3186 -0.5193 0.1079 0.047 Uiso 1 1 calc R
C4 C 0.3132(5) -0.3550(7) 0.0525(5) 0.0387(17) Uani 1 1 d .
H4A H 0.3337 -0.3782 0.0119 0.046 Uiso 1 1 calc R
C5 C 0.2923(4) -0.2377(6) 0.0579(4) 0.0250(13) Uani 1 1 d .
C6 C 0.3081(4) -0.1430(6) 0.0032(4) 0.0254(13) Uani 1 1 d .
C7 C 0.3675(5) -0.1660(6) -0.0314(5) 0.0320(15) Uani 1 1 d .
H7A H 0.3957 -0.2409 -0.0222 0.038 Uiso 1 1 calc R
C8 C 0.3851(4) -0.0782(6) -0.0796(4) 0.0248(13) Uani 1 1 d .
C9 C 0.3428(5) 0.0315(7) -0.0887(5) 0.0273(14) Uani 1 1 d .
H9A H 0.3535 0.0934 -0.1197 0.033 Uiso 1 1 calc R
C10 C 0.2836(4) 0.0515(6) -0.0517(4) 0.0257(13) Uani 1 1 d .
C11 C 0.2373(4) 0.1709(6) -0.0621(4) 0.0250(13) Uani 1 1 d .
C12 C 0.1971(6) 0.3673(8) -0.1243(7) 0.057(2) Uani 1 1 d .
H12A H 0.1995 0.4283 -0.1612 0.068 Uiso 1 1 calc R
C13 C 0.2429(6) 0.2631(8) -0.1135(6) 0.057(2) Uani 1 1 d .
H13A H 0.2791 0.2535 -0.1416 0.068 Uiso 1 1 calc R
C14 C 0.1462(5) 0.3816(6) -0.0788(5) 0.0392(17) Uani 1 1 d .
H14A H 0.1161 0.4536 -0.0822 0.047 Uiso 1 1 calc R
C15 C 0.1418(5) 0.2872(6) -0.0293(5) 0.0359(16) Uani 1 1 d .
H15A H 0.1063 0.2956 -0.0004 0.043 Uiso 1 1 calc R
C16 C 0.4488(4) -0.1027(6) -0.1168(4) 0.0258(13) Uani 1 1 d .
C17 C 0.4788(5) -0.0074(5) -0.1528(5) 0.0282(15) Uani 1 1 d .
H17A H 0.4590 0.0707 -0.1526 0.034 Uiso 1 1 calc R
C18 C 0.5374(5) -0.0309(7) -0.1879(5) 0.0287(14) Uani 1 1 d .
H18A H 0.5579 0.0316 -0.2104 0.034 Uiso 1 1 calc R
C19 C 0.5654(4) -0.1459(7) -0.1897(4) 0.0308(15) Uani 1 1 d .
C20 C 0.5360(5) -0.2413(6) -0.1547(6) 0.0417(18) Uani 1 1 d .
H20A H 0.5560 -0.3193 -0.1550 0.050 Uiso 1 1 calc R
C21 C 0.4781(5) -0.2180(6) -0.1204(6) 0.0395(17) Uani 1 1 d .
H21A H 0.4576 -0.2814 -0.0987 0.047 Uiso 1 1 calc R
C22 C 0.9450(4) 0.0782(5) -0.1698(4) 0.0204(12) Uani 1 1 d .
C23 C 0.9909(4) 0.0834(6) -0.2279(4) 0.0220(12) Uani 1 1 d .
C24 C 1.0589(5) -0.0022(5) -0.2129(5) 0.0241(15) Uani 1 1 d .
H24A H 1.0746 -0.0609 -0.1677 0.029 Uiso 1 1 calc R
C25 C 1.1032(6) -0.0001(5) -0.2649(5) 0.0299(16) Uani 1 1 d .
H25A H 1.1437 -0.0618 -0.2592 0.036 Uiso 1 1 calc R
C26 C 1.0867(5) 0.0949(6) -0.3258(4) 0.0297(14) Uani 1 1 d .
H26A H 1.1214 0.1018 -0.3556 0.036 Uiso 1 1 calc R
C27 C 1.0193(4) 0.1776(6) -0.3416(4) 0.0267(13) Uani 1 1 d .
C28 C 0.9680(4) 0.1704(6) -0.2960(4) 0.0234(13) Uani 1 1 d .
H28A H 0.9188 0.2234 -0.3110 0.028 Uiso 1 1 calc R
C29 C 1.0063(4) 0.2830(5) -0.4045(4) 0.0216(12) 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'
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'
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 O7 79.03(14) . 2_744
O3 La1 O6 146.48(15) . 4_566
O7 La1 O6 133.04(14) 2_744 4_566
O3 La1 O5 142.34(16) . 3_755
O7 La1 O5 71.68(14) 2_744 3_755
O6 La1 O5 69.35(14) 4_566 3_755
O3 La1 O4 76.75(14) . .
O7 La1 O4 80.50(14) 2_744 .
O6 La1 O4 96.92(14) 4_566 .
O5 La1 O4 119.71(13) 3_755 .
O3 La1 O5 118.44(14) . .
O7 La1 O5 67.52(14) 2_744 .
O6 La1 O5 75.87(13) 4_566 .
O5 La1 O5 71.27(14) 3_755 .
O4 La1 O5 48.65(12) . .
O3 La1 N3 79.42(16) . 3_655
O7 La1 N3 77.88(15) 2_744 3_655
O6 La1 N3 112.65(15) 4_566 3_655
O5 La1 N3 71.80(15) 3_755 3_655
O4 La1 N3 150.36(15) . 3_655
O5 La1 N3 135.45(14) . 3_655
O3 La1 N2 83.20(15) . 3_655
O7 La1 N2 136.80(15) 2_744 3_655
O6 La1 N2 77.28(15) 4_566 3_655
O5 La1 N2 102.25(14) 3_755 3_655
O4 La1 N2 132.70(14) . 3_655
O5 La1 N2 152.92(15) . 3_655
N3 La1 N2 60.23(16) 3_655 3_655
O3 La1 N1 80.87(15) . 3_655
O7 La1 N1 150.96(15) 2_744 3_655
O6 La1 N1 65.82(15) 4_566 3_655
O5 La1 N1 134.35(15) 3_755 3_655
O4 La1 N1 74.64(14) . 3_655
O5 La1 N1 104.97(14) . 3_655
N3 La1 N1 118.57(15) 3_655 3_655
N2 La1 N1 60.02(15) 3_655 3_655
O3 La1 C22 95.65(15) . .
O7 La1 C22 69.23(15) 2_744 .
O6 La1 C22 89.47(15) 4_566 .
O5 La1 C22 95.57(14) 3_755 .
O4 La1 C22 24.16(14) . .
O5 La1 C22 24.97(13) . .
N3 La1 C22 147.06(15) 3_655 .
N2 La1 C22 152.17(16) 3_655 .
N1 La1 C22 92.27(15) 3_655 .
O3 La1 La1 140.76(10) . 3_755
O7 La1 La1 64.56(10) 2_744 3_755
O6 La1 La1 68.58(10) 4_566 3_755
O5 La1 La1 36.76(9) 3_755 3_755
O4 La1 La1 83.04(9) . 3_755
O5 La1 La1 34.51(8) . 3_755
N3 La1 La1 105.28(11) 3_655 3_755
N2 La1 La1 133.60(11) 3_655 3_755
N1 La1 La1 125.55(11) 3_655 3_755
C22 La1 La1 59.01(11) . 3_755
O2 S1 O1 112.7(4) . .
O2 S1 O3 112.6(3) . .
O1 S1 O3 112.0(3) . .
O2 S1 C19 106.5(3) . .
O1 S1 C19 109.1(3) . .
O3 S1 C19 103.3(3) . .
S1 O3 La1 149.7(3) . .
C22 O4 La1 95.4(3) . .
C22 O5 La1 154.5(4) . 3_755
C22 O5 La1 92.8(3) . .
La1 O5 La1 108.73(14) 3_755 .
C29 O6 La1 136.5(4) . 4_565
C29 O7 La1 144.2(4) . 2_754
C1 N1 C5 115.9(5) . .
C1 N1 La1 119.9(4) . 3_655
C5 N1 La1 118.6(4) . 3_655
C6 N2 C10 116.9(5) . .
C6 N2 La1 121.4(4) . 3_655
C10 N2 La1 121.6(4) . 3_655
C11 N3 C15 117.9(5) . .
C11 N3 La1 124.2(4) . 3_655
C15 N3 La1 117.3(4) . 3_655
N1 C1 C2 124.2(6) . .
N1 C1 H1A 117.9 . .
C2 C1 H1A 117.9 . .
C3 C2 C1 119.2(6) . .
C3 C2 H2A 120.4 . .
C1 C2 H2A 120.4 . .
C2 C3 C4 118.8(6) . .
C2 C3 H3A 120.6 . .
C4 C3 H3A 120.6 . .
C5 C4 C3 118.7(6) . .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.6 . .
N1 C5 C4 123.1(6) . .
N1 C5 C6 116.4(6) . .
C4 C5 C6 120.4(5) . .
N2 C6 C7 123.3(6) . .
N2 C6 C5 116.8(5) . .
C7 C6 C5 119.8(6) . .
C8 C7 C6 120.5(6) . .
C8 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C9 C8 C7 116.6(6) . .
C9 C8 C16 122.8(6) . .
C7 C8 C16 120.5(6) . .
C8 C9 C10 121.1(7) . .
C8 C9 H9A 119.5 . .
C10 C9 H9A 119.5 . .
N2 C10 C9 121.5(6) . .
N2 C10 C11 117.5(5) . .
C9 C10 C11 121.0(6) . .
N3 C11 C13 120.8(6) . .
N3 C11 C10 116.0(5) . .
C13 C11 C10 123.1(6) . .
C13 C12 C14 118.5(7) . .
C13 C12 H12A 120.7 . .
C14 C12 H12A 120.7 . .
C12 C13 C11 121.3(7) . .
C12 C13 H13A 119.3 . .
C11 C13 H13A 119.3 . .
C15 C14 C12 118.0(7) . .
C15 C14 H14A 121.0 . .
C12 C14 H14A 121.0 . .
N3 C15 C14 123.4(6) . .
N3 C15 H15A 118.3 . .
C14 C15 H15A 118.3 . .
C21 C16 C17 118.1(5) . .
C21 C16 C8 121.5(6) . .
C17 C16 C8 120.3(6) . .
C18 C17 C16 120.0(6) . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C19 C18 C17 120.1(6) . .
C19 C18 H18A 119.9 . .
C17 C18 H18A 119.9 . .
C18 C19 C20 120.5(6) . .
C18 C19 S1 120.6(5) . .
C20 C19 S1 118.8(5) . .
C21 C20 C19 119.2(7) . .
C21 C20 H20A 120.4 . .
C19 C20 H20A 120.4 . .
C20 C21 C16 121.9(7) . .
C20 C21 H21A 119.0 . .
C16 C21 H21A 119.0 . .
O4 C22 O5 120.7(5) . .
O4 C22 C23 121.6(5) . .
O5 C22 C23 117.7(5) . .
O4 C22 La1 60.4(3) . .
O5 C22 La1 62.2(3) . .
C23 C22 La1 165.3(4) . .
C28 C23 C24 119.1(5) . .
C28 C23 C22 122.2(5) . .
C24 C23 C22 118.7(5) . .
C25 C24 C23 120.5(6) . .
C25 C24 H24A 119.8 . .
C23 C24 H24A 119.8 . .
C24 C25 C26 119.6(6) . .
C24 C25 H25A 120.2 . .
C26 C25 H25A 120.2 . .
C27 C26 C25 119.7(6) . .
C27 C26 H26A 120.1 . .
C25 C26 H26A 120.1 . .
C26 C27 C28 121.0(6) . .
C26 C27 C29 118.4(5) . .
C28 C27 C29 120.5(6) . .
C23 C28 C27 119.5(6) . .
C23 C28 H28A 120.2 . .
C27 C28 H28A 120.2 . .
O7 C29 O6 125.3(6) . .
O7 C29 C27 116.2(5) . .
O6 C29 C27 118.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O3 2.454(4) .
La1 O7 2.492(4) 2_744
La1 O6 2.503(4) 4_566
La1 O5 2.525(4) 3_755
La1 O4 2.631(4) .
La1 O5 2.668(4) .
La1 N3 2.691(5) 3_655
La1 N2 2.728(5) 3_655
La1 N1 2.737(5) 3_655
La1 C22 3.012(5) .
La1 La1 4.2215(16) 3_755
S1 O2 1.424(6) .
S1 O1 1.446(6) .
S1 O3 1.473(5) .
S1 C19 1.785(6) .
O4 C22 1.238(7) .
O5 C22 1.273(7) .
O5 La1 2.525(4) 3_755
O6 C29 1.263(7) .
O6 La1 2.503(4) 4_565
O7 C29 1.261(7) .
O7 La1 2.492(4) 2_754
N1 C1 1.346(8) .
N1 C5 1.354(7) .
N1 La1 2.737(5) 3_655
N2 C6 1.347(8) .
N2 C10 1.359(8) .
N2 La1 2.728(5) 3_655
N3 C11 1.343(7) .
N3 C15 1.350(8) .
N3 La1 2.691(5) 3_655
C1 C2 1.360(9) .
C1 H1A 0.9300 .
C2 C3 1.353(10) .
C2 H2A 0.9300 .
C3 C4 1.394(9) .
C3 H3A 0.9300 .
C4 C5 1.366(10) .
C4 H4A 0.9300 .
C5 C6 1.499(9) .
C6 C7 1.386(8) .
C7 C8 1.385(9) .
C7 H7A 0.9300 .
C8 C9 1.377(10) .
C8 C16 1.487(7) .
C9 C10 1.408(8) .
C9 H9A 0.9300 .
C10 C11 1.501(9) .
C11 C13 1.370(9) .
C12 C13 1.348(11) .
C12 C14 1.393(10) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.360(10) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C21 1.384(9) .
C16 C17 1.424(9) .
C17 C18 1.383(10) .
C17 H17A 0.9300 .
C18 C19 1.367(10) .
C18 H18A 0.9300 .
C19 C20 1.411(9) .
C20 C21 1.361(9) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.497(7) .
C23 C28 1.392(8) .
C23 C24 1.396(8) .
C24 C25 1.382(10) .
C24 H24A 0.9300 .
C25 C26 1.395(8) .
C25 H25A 0.9300 .
C26 C27 1.364(9) .
C26 H26A 0.9300 .
C27 C28 1.393(8) .
C27 C29 1.514(8) .
C28 H28A 0.9300 .
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
O2 S1 O3 La1 -170.1(5) . .
O1 S1 O3 La1 -41.8(6) . .
C19 S1 O3 La1 75.4(6) . .
O7 La1 O3 S1 71.7(5) 2_744 .
O6 La1 O3 S1 -123.1(5) 4_566 .
O5 La1 O3 S1 32.6(6) 3_755 .
O4 La1 O3 S1 154.4(5) . .
O5 La1 O3 S1 128.5(5) . .
N3 La1 O3 S1 -7.8(5) 3_655 .
N2 La1 O3 S1 -68.7(5) 3_655 .
N1 La1 O3 S1 -129.3(5) 3_655 .
C22 La1 O3 S1 139.3(5) . .
La1 La1 O3 S1 93.4(5) 3_755 .
O3 La1 O4 C22 -140.5(4) . .
O7 La1 O4 C22 -59.7(4) 2_744 .
O6 La1 O4 C22 72.9(4) 4_566 .
O5 La1 O4 C22 2.8(4) 3_755 .
O5 La1 O4 C22 8.7(3) . .
N3 La1 O4 C22 -103.2(4) 3_655 .
N2 La1 O4 C22 152.0(3) 3_655 .
N1 La1 O4 C22 135.5(4) 3_655 .
La1 La1 O4 C22 5.6(3) 3_755 .
O3 La1 O5 C22 26.1(4) . .
O7 La1 O5 C22 88.8(4) 2_744 .
O6 La1 O5 C22 -121.2(4) 4_566 .
O5 La1 O5 C22 166.2(4) 3_755 .
O4 La1 O5 C22 -8.4(3) . .
N3 La1 O5 C22 130.7(3) 3_655 .
N2 La1 O5 C22 -113.7(4) 3_655 .
N1 La1 O5 C22 -61.5(4) 3_655 .
La1 La1 O5 C22 166.2(4) 3_755 .
O3 La1 O5 La1 -140.08(17) . 3_755
O7 La1 O5 La1 -77.35(17) 2_744 3_755
O6 La1 O5 La1 72.63(17) 4_566 3_755
O5 La1 O5 La1 0.0 3_755 3_755
O4 La1 O5 La1 -174.6(3) . 3_755
N3 La1 O5 La1 -35.5(3) 3_655 3_755
N2 La1 O5 La1 80.2(3) 3_655 3_755
N1 La1 O5 La1 132.33(17) 3_655 3_755
C22 La1 O5 La1 -166.2(4) . 3_755
C5 N1 C1 C2 -1.0(10) . .
La1 N1 C1 C2 152.4(6) 3_655 .
N1 C1 C2 C3 0.5(11) . .
C1 C2 C3 C4 -0.8(12) . .
C2 C3 C4 C5 1.7(11) . .
C1 N1 C5 C4 2.0(9) . .
La1 N1 C5 C4 -151.8(5) 3_655 .
C1 N1 C5 C6 -176.3(5) . .
La1 N1 C5 C6 29.9(6) 3_655 .
C3 C4 C5 N1 -2.4(10) . .
C3 C4 C5 C6 175.8(6) . .
C10 N2 C6 C7 0.4(9) . .
La1 N2 C6 C7 178.7(5) 3_655 .
C10 N2 C6 C5 177.2(5) . .
La1 N2 C6 C5 -4.4(7) 3_655 .
N1 C5 C6 N2 -16.9(8) . .
C4 C5 C6 N2 164.7(6) . .
N1 C5 C6 C7 160.0(6) . .
C4 C5 C6 C7 -18.4(9) . .
N2 C6 C7 C8 -1.3(10) . .
C5 C6 C7 C8 -178.0(6) . .
C6 C7 C8 C9 1.5(10) . .
C6 C7 C8 C16 179.9(6) . .
C7 C8 C9 C10 -1.0(10) . .
C16 C8 C9 C10 -179.4(6) . .
C6 N2 C10 C9 0.2(9) . .
La1 N2 C10 C9 -178.1(5) 3_655 .
C6 N2 C10 C11 -180.0(5) . .
La1 N2 C10 C11 1.7(7) 3_655 .
C8 C9 C10 N2 0.1(10) . .
C8 C9 C10 C11 -179.7(6) . .
C15 N3 C11 C13 -0.6(10) . .
La1 N3 C11 C13 170.5(6) 3_655 .
C15 N3 C11 C10 -178.6(6) . .
La1 N3 C11 C10 -7.5(8) 3_655 .
N2 C10 C11 N3 3.6(8) . .
C9 C10 C11 N3 -176.6(6) . .
N2 C10 C11 C13 -174.4(7) . .
C9 C10 C11 C13 5.5(11) . .
C14 C12 C13 C11 2.4(15) . .
N3 C11 C13 C12 -0.6(13) . .
C10 C11 C13 C12 177.3(8) . .
C13 C12 C14 C15 -3.0(13) . .
C11 N3 C15 C14 -0.2(10) . .
La1 N3 C15 C14 -171.8(6) 3_655 .
C12 C14 C15 N3 2.0(12) . .
C9 C8 C16 C21 -169.3(7) . .
C7 C8 C16 C21 12.4(10) . .
C9 C8 C16 C17 8.5(10) . .
C7 C8 C16 C17 -169.8(6) . .
C21 C16 C17 C18 -1.6(10) . .
C8 C16 C17 C18 -179.5(6) . .
C16 C17 C18 C19 1.1(11) . .
C17 C18 C19 C20 -0.9(11) . .
C17 C18 C19 S1 179.2(6) . .
O2 S1 C19 C18 -74.1(6) . .
O1 S1 C19 C18 163.9(6) . .
O3 S1 C19 C18 44.7(6) . .
O2 S1 C19 C20 106.0(6) . .
O1 S1 C19 C20 -16.0(7) . .
O3 S1 C19 C20 -135.2(6) . .
C18 C19 C20 C21 1.1(11) . .
S1 C19 C20 C21 -179.0(6) . .
C19 C20 C21 C16 -1.6(12) . .
C17 C16 C21 C20 1.8(11) . .
C8 C16 C21 C20 179.7(7) . .
La1 O4 C22 O5 -16.0(6) . .
La1 O4 C22 C23 163.1(5) . .
La1 O5 C22 O4 164.0(6) 3_755 .
La1 O5 C22 O4 15.8(6) . .
La1 O5 C22 C23 -15.1(12) 3_755 .
La1 O5 C22 C23 -163.4(5) . .
La1 O5 C22 La1 148.3(9) 3_755 .
O3 La1 C22 O4 38.4(4) . .
O7 La1 C22 O4 114.4(4) 2_744 .
O6 La1 C22 O4 -108.4(4) 4_566 .
O5 La1 C22 O4 -177.6(4) 3_755 .
O5 La1 C22 O4 -164.4(6) . .
N3 La1 C22 O4 117.7(4) 3_655 .
N2 La1 C22 O4 -47.7(5) 3_655 .
N1 La1 C22 O4 -42.6(4) 3_655 .
La1 La1 C22 O4 -173.5(4) 3_755 .
O3 La1 C22 O5 -157.1(3) . .
O7 La1 C22 O5 -81.1(3) 2_744 .
O6 La1 C22 O5 56.1(3) 4_566 .
O5 La1 C22 O5 -13.1(4) 3_755 .
O4 La1 C22 O5 164.4(6) . .
N3 La1 C22 O5 -77.9(4) 3_655 .
N2 La1 C22 O5 116.8(4) 3_655 .
N1 La1 C22 O5 121.8(3) 3_655 .
La1 La1 C22 O5 -9.1(3) 3_755 .
O3 La1 C22 C23 -63.6(15) . .
O7 La1 C22 C23 12.4(15) 2_744 .
O6 La1 C22 C23 149.5(15) 4_566 .
O5 La1 C22 C23 80.3(15) 3_755 .
O4 La1 C22 C23 -102.1(16) . .
O5 La1 C22 C23 93.5(16) . .
N3 La1 C22 C23 15.6(17) 3_655 .
N2 La1 C22 C23 -149.8(14) 3_655 .
N1 La1 C22 C23 -144.7(15) 3_655 .
La1 La1 C22 C23 84.4(15) 3_755 .
O4 C22 C23 C28 45.1(9) . .
O5 C22 C23 C28 -135.8(6) . .
La1 C22 C23 C28 138.5(14) . .
O4 C22 C23 C24 -135.0(6) . .
O5 C22 C23 C24 44.2(8) . .
La1 C22 C23 C24 -41.5(18) . .
C28 C23 C24 C25 0.2(10) . .
C22 C23 C24 C25 -179.8(6) . .
C23 C24 C25 C26 6.5(11) . .
C24 C25 C26 C27 -7.4(11) . .
C25 C26 C27 C28 1.5(10) . .
C25 C26 C27 C29 177.1(6) . .
C24 C23 C28 C27 -6.1(9) . .
C22 C23 C28 C27 173.9(6) . .
C26 C27 C28 C23 5.2(10) . .
C29 C27 C28 C23 -170.2(5) . .
La1 O7 C29 O6 14.4(11) 2_754 .
La1 O7 C29 C27 -163.8(5) 2_754 .
La1 O6 C29 O7 -5.1(9) 4_565 .
La1 O6 C29 C27 173.0(4) 4_565 .
C26 C27 C29 O7 -36.1(8) . .
C28 C27 C29 O7 139.4(6) . .
C26 C27 C29 O6 145.6(6) . .
C28 C27 C29 O6 -38.9(8) . .
