#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:51:38 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175998 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/73/7037371.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_7037371
loop_
_publ_author_name
'D'Vries, Richard F'
'Gomez, German E.'
'Hodak, José H'
'Soler-Illia, Galo J A A'
'Ellena, Javier'
_publ_section_title
;
 Tuning the structure, dimensionality and luminescent properties of
 lanthanide metal-organic frameworks under ancillary ligand influence.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              646
_journal_page_last               656
_journal_paper_doi               10.1039/c5dt04033g
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C22 H15 La N2 O8 S2, 3(H2 O)'
_chemical_formula_sum            'C22 H21 La N2 O11 S2'
_chemical_formula_weight         692.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-11-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-19 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                106.491(8)
_cell_angle_beta                 110.125(9)
_cell_angle_gamma                99.551(9)
_cell_formula_units_Z            2
_cell_length_a                   9.2906(14)
_cell_length_b                   12.025(2)
_cell_length_c                   12.835(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1234.4(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31308
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         2.973
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4997
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0357P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3179
_reflns_number_total             4997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04033g2.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
'Adding full bibliography for 7037363--7037371.cif.'
_cod_original_cell_volume        1234.4(3)
_cod_database_code               7037371
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.875
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 0.84 with sigma of 0.02
3.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
C1 C 0.6949(5) 0.3437(4) 0.6450(4) 0.0350(11) Uani 1 1 d .
C2 C 0.7508(5) 0.2750(4) 0.7082(4) 0.0368(12) Uani 1 1 d .
H2 H 0.8581 0.3000 0.7612 0.044 Uiso 1 1 calc R
C3 C 0.6486(5) 0.1664(4) 0.6948(4) 0.0374(12) Uani 1 1 d .
C4 C 0.6985(6) 0.0953(4) 0.7634(4) 0.0417(12) Uani 1 1 d .
H4 H 0.8041 0.1195 0.8193 0.050 Uiso 1 1 calc R
C5 C 0.5951(6) -0.0076(4) 0.7494(4) 0.0372(12) Uani 1 1 d .
C6 C 0.4340(6) -0.0459(5) 0.6642(4) 0.0475(13) Uani 1 1 d .
H6 H 0.3630 -0.1163 0.6545 0.057 Uiso 1 1 calc R
C7 C 0.3835(6) 0.0202(5) 0.5970(4) 0.0443(13) Uani 1 1 d .
H7 H 0.2780 -0.0068 0.5404 0.053 Uiso 1 1 calc R
C8 C 0.4857(5) 0.1283(4) 0.6099(4) 0.0356(11) Uani 1 1 d .
C9 C 0.4310(5) 0.1992(4) 0.5448(4) 0.0369(12) Uani 1 1 d .
H9 H 0.3256 0.1723 0.4880 0.044 Uiso 1 1 calc R
C10 C 0.5292(5) 0.3080(4) 0.5627(4) 0.0334(11) Uani 1 1 d .
C11 C 0.8890(6) 0.6756(5) 0.4366(5) 0.0524(14) Uani 1 1 d .
H11 H 0.9281 0.6445 0.4957 0.063 Uiso 1 1 calc R
C12 C 0.9853(6) 0.7808(5) 0.4434(5) 0.0615(16) Uani 1 1 d .
H12 H 1.0865 0.8186 0.5058 0.074 Uiso 1 1 calc R
C13 C 0.9308(7) 0.8289(5) 0.3580(5) 0.0602(16) Uani 1 1 d .
H13 H 0.9942 0.8998 0.3620 0.072 Uiso 1 1 calc R
C14 C 0.7774(6) 0.7698(5) 0.2639(5) 0.0508(14) Uani 1 1 d .
C15 C 0.7096(8) 0.8152(5) 0.1719(5) 0.0637(17) Uani 1 1 d .
H15 H 0.7707 0.8837 0.1704 0.076 Uiso 1 1 calc R
C16 C 0.5611(8) 0.7609(6) 0.0891(5) 0.0643(17) Uani 1 1 d .
H16 H 0.5182 0.7950 0.0334 0.077 Uiso 1 1 calc R
C17 C 0.4652(7) 0.6515(5) 0.0831(4) 0.0502(14) Uani 1 1 d .
C18 C 0.3096(7) 0.5913(6) -0.0042(5) 0.0625(16) Uani 1 1 d .
H18 H 0.2622 0.6238 -0.0604 0.075 Uiso 1 1 calc R
C19 C 0.2268(7) 0.4844(6) -0.0070(5) 0.0620(16) Uani 1 1 d .
H19 H 0.1232 0.4435 -0.0651 0.074 Uiso 1 1 calc R
C20 C 0.3005(6) 0.4369(5) 0.0794(4) 0.0530(15) Uani 1 1 d .
H20 H 0.2461 0.3623 0.0749 0.064 Uiso 1 1 calc R
C21 C 0.5305(6) 0.6009(5) 0.1688(4) 0.0410(12) Uani 1 1 d .
C22 C 0.6871(6) 0.6628(5) 0.2622(4) 0.0405(12) Uani 1 1 d .
La1 La 0.54795(3) 0.42974(3) 0.35636(2) 0.03720(11) Uani 1 1 d .
N1 N 0.7429(5) 0.6165(4) 0.3495(3) 0.0415(10) Uani 1 1 d .
N2 N 0.4454(5) 0.4956(4) 0.1671(3) 0.0415(10) Uani 1 1 d .
O1 O 0.9803(3) 0.4977(3) 0.7378(3) 0.0422(8) Uani 1 1 d .
O2 O 0.7524(3) 0.5768(3) 0.7059(3) 0.0397(8) Uani 1 1 d .
O3 O 0.8006(3) 0.4659(3) 0.5371(3) 0.0410(8) Uani 1 1 d .
O4 O 0.4106(5) 0.0610(3) 0.0710(3) 0.0629(11) Uani 1 1 d .
O5 O 0.4161(4) 0.2184(3) 0.2370(3) 0.0522(9) Uani 1 1 d .
O6 O 0.1723(4) 0.0549(3) 0.1078(3) 0.0618(11) Uani 1 1 d .
O7 O 0.4767(3) 0.3853(3) 0.5112(2) 0.0343(7) Uani 1 1 d .
O8 O 0.7445(5) 0.3593(4) 0.2782(3) 0.0555(10) Uani 1 1 d D
H8A H 0.807(6) 0.417(4) 0.279(5) 0.083 Uiso 1 1 d DR
H8B H 0.741(7) 0.295(3) 0.228(4) 0.083 Uiso 1 1 d DR
O9 O 0.7631(5) 0.1475(4) 0.1600(4) 0.0888(14) Uani 1 1 d .
H9A H 0.7934 0.1539 0.1058 0.133 Uiso 1 1 d G
H9B H 0.6795 0.0870 0.1292 0.133 Uiso 1 1 d G
S1 S 0.81795(14) 0.48046(11) 0.65933(10) 0.0372(3) Uani 1 1 d .
S2 S 0.34471(15) 0.08996(12) 0.15746(11) 0.0421(3) Uani 1 1 d .
O10 O 0.9807(6) 0.2188(5) 0.0697(5) 0.0915(14) Uani 1 1 d .
H10A H 1.0005 0.1503 0.0572 0.137 Uiso 1 1 d G
H10B H 1.0528 0.2706 0.1359 0.137 Uiso 1 1 d G
O11 O 1.0404(8) 0.0847(8) 0.2975(6) 0.150(2) Uani 1 1 d .
H11A H 1.0874 0.1294 0.2706 0.225 Uiso 1 1 d G
H11B H 0.9401 0.0580 0.2527 0.225 Uiso 1 1 d G
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
C2 C1 C10 121.0(4) . .
C2 C1 S1 122.6(4) . .
C10 C1 S1 116.4(3) . .
C1 C2 H2 119.5 . .
C1 C2 C3 121.0(4) . .
C3 C2 H2 119.5 . .
C2 C3 C4 123.1(4) . .
C2 C3 C8 118.2(4) . .
C4 C3 C8 118.6(4) . .
C3 C4 H4 119.4 . .
C5 C4 C3 121.3(4) . .
C5 C4 H4 119.4 . .
C4 C5 C6 120.0(4) . .
C4 C5 S2 120.8(4) . 2_656
C6 C5 S2 119.1(4) . 2_656
C5 C6 H6 120.1 . .
C7 C6 C5 119.8(5) . .
C7 C6 H6 120.1 . .
C6 C7 H7 119.0 . .
C6 C7 C8 122.1(5) . .
C8 C7 H7 119.0 . .
C7 C8 C3 118.2(4) . .
C9 C8 C3 120.0(4) . .
C9 C8 C7 121.8(4) . .
C8 C9 H9 119.3 . .
C10 C9 C8 121.5(4) . .
C10 C9 H9 119.3 . .
C9 C10 C1 118.2(4) . .
O7 C10 C1 118.4(4) . .
O7 C10 C9 123.3(4) . .
C12 C11 H11 118.3 . .
N1 C11 H11 118.3 . .
N1 C11 C12 123.4(5) . .
C11 C12 H12 120.2 . .
C13 C12 C11 119.6(5) . .
C13 C12 H12 120.2 . .
C12 C13 H13 120.4 . .
C12 C13 C14 119.3(5) . .
C14 C13 H13 120.4 . .
C13 C14 C15 122.9(5) . .
C22 C14 C13 117.9(5) . .
C22 C14 C15 119.1(5) . .
C14 C15 H15 119.5 . .
C16 C15 C14 121.0(5) . .
C16 C15 H15 119.5 . .
C15 C16 H16 119.1 . .
C15 C16 C17 121.9(5) . .
C17 C16 H16 119.1 . .
C18 C17 C16 123.1(5) . .
C18 C17 C21 118.2(5) . .
C21 C17 C16 118.7(5) . .
C17 C18 H18 120.1 . .
C19 C18 C17 119.9(5) . .
C19 C18 H18 120.1 . .
C18 C19 H19 120.4 . .
C18 C19 C20 119.2(5) . .
C20 C19 H19 120.4 . .
C19 C20 H20 119.0 . .
N2 C20 C19 122.1(5) . .
N2 C20 H20 119.0 . .
C17 C21 C22 119.5(5) . .
N2 C21 C17 121.5(5) . .
N2 C21 C22 118.9(4) . .
C14 C22 C21 119.6(5) . .
N1 C22 C14 122.0(5) . .
N1 C22 C21 118.3(4) . .
N1 La1 La1 105.74(8) . 2_666
N2 La1 La1 120.88(9) . 2_666
N2 La1 N1 61.45(12) . .
O2 La1 La1 68.13(7) 2_666 2_666
O2 La1 N1 117.02(11) 2_666 .
O2 La1 N2 69.70(10) 2_666 .
O3 La1 La1 74.38(7) . 2_666
O3 La1 N1 80.05(11) . .
O3 La1 N2 140.83(11) . .
O3 La1 O2 141.71(9) . 2_666
O5 La1 La1 116.86(8) . 2_666
O5 La1 N1 137.31(11) . .
O5 La1 N2 92.67(12) . .
O5 La1 O2 78.65(11) . 2_666
O5 La1 O3 113.00(11) . .
O5 La1 O7 85.88(10) . .
O5 La1 O7 144.01(10) . 2_666
O5 La1 O8 75.65(12) . .
O7 La1 La1 34.72(6) 2_666 2_666
O7 La1 La1 35.09(7) . 2_666
O7 La1 N1 135.40(11) . .
O7 La1 N1 74.77(10) 2_666 .
O7 La1 N2 143.90(11) . .
O7 La1 N2 92.14(11) 2_666 .
O7 La1 O2 69.73(9) 2_666 2_666
O7 La1 O2 74.68(9) . 2_666
O7 La1 O3 83.99(10) 2_666 .
O7 La1 O3 70.24(9) . .
O7 La1 O7 69.80(11) . 2_666
O7 La1 O8 140.30(11) 2_666 .
O7 La1 O8 128.15(12) . .
O8 La1 La1 147.78(9) . 2_666
O8 La1 N1 69.53(12) . .
O8 La1 N2 85.84(12) . .
O8 La1 O2 143.40(11) . 2_666
O8 La1 O3 73.42(11) . .
C11 N1 C22 117.8(4) . .
C11 N1 La1 121.7(3) . .
C22 N1 La1 120.1(3) . .
C20 N2 C21 119.0(4) . .
C20 N2 La1 120.3(3) . .
C21 N2 La1 119.9(3) . .
S1 O2 La1 127.65(17) . 2_666
S1 O3 La1 128.14(16) . .
S2 O5 La1 174.6(2) . .
C10 O7 La1 116.1(2) . 2_666
C10 O7 La1 124.3(2) . .
La1 O7 La1 110.20(11) . 2_666
La1 O8 H8A 111(4) . .
La1 O8 H8B 134(4) . .
H8A O8 H8B 109(6) . .
H9A O9 H9B 109.1 . .
O1 S1 C1 109.1(2) . .
O1 S1 O2 112.59(19) . .
O1 S1 O3 112.07(18) . .
O2 S1 C1 106.39(19) . .
O2 S1 O3 111.02(18) . .
O3 S1 C1 105.3(2) . .
O4 S2 C5 107.0(2) . 2_656
O4 S2 O5 111.1(2) . .
O4 S2 O6 114.3(2) . .
O5 S2 C5 105.1(2) . 2_656
O6 S2 C5 106.4(2) . 2_656
O6 S2 O5 112.1(2) . .
H10A O10 H10B 109.5 . .
H11A O11 H11B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.358(6) .
C1 C10 1.440(6) .
C1 S1 1.762(5) .
C2 H2 0.9300 .
C2 C3 1.409(6) .
C3 C4 1.414(6) .
C3 C8 1.428(6) .
C4 H4 0.9300 .
C4 C5 1.359(6) .
C5 C6 1.417(6) .
C5 S2 1.766(5) 2_656
C6 H6 0.9300 .
C6 C7 1.352(6) .
C7 H7 0.9300 .
C7 C8 1.407(6) .
C8 C9 1.392(6) .
C9 H9 0.9300 .
C9 C10 1.374(6) .
C10 O7 1.347(5) .
C11 H11 0.9300 .
C11 C12 1.385(7) .
C11 N1 1.335(6) .
C12 H12 0.9300 .
C12 C13 1.366(7) .
C13 H13 0.9300 .
C13 C14 1.410(7) .
C14 C15 1.433(7) .
C14 C22 1.405(7) .
C15 H15 0.9300 .
C15 C16 1.326(7) .
C16 H16 0.9300 .
C16 C17 1.427(7) .
C17 C18 1.395(7) .
C17 C21 1.411(7) .
C18 H18 0.9300 .
C18 C19 1.369(8) .
C19 H19 0.9300 .
C19 C20 1.411(7) .
C20 H20 0.9300 .
C20 N2 1.330(6) .
C21 C22 1.428(7) .
C21 N2 1.367(6) .
C22 N1 1.373(6) .
La1 La1 4.0581(8) 2_666
La1 N1 2.684(4) .
La1 N2 2.681(4) .
La1 O2 2.606(3) 2_666
La1 O3 2.534(3) .
La1 O5 2.403(3) .
La1 O7 2.485(3) 2_666
La1 O7 2.463(3) .
La1 O8 2.520(3) .
O1 S1 1.437(3) .
O2 La1 2.606(3) 2_666
O2 S1 1.470(3) .
O3 S1 1.476(3) .
O4 S2 1.430(3) .
O5 S2 1.472(3) .
O6 S2 1.439(3) .
O7 La1 2.485(3) 2_666
O8 H8A 0.827(19) .
O8 H8B 0.84(2) .
O9 H9A 0.8533 .
O9 H9B 0.8527 .
S2 C5 1.766(5) 2_656
O10 H10A 0.8557 .
O10 H10B 0.8536 .
O11 H11A 0.8543 .
O11 H11B 0.8542 .
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
C1 C2 C3 C4 -176.2(4) . .
C1 C2 C3 C8 2.0(7) . .
C1 C10 O7 La1 -71.4(4) . 2_666
C1 C10 O7 La1 71.6(5) . .
C2 C1 C10 C9 -3.6(6) . .
C2 C1 C10 O7 173.5(4) . .
C2 C1 S1 O1 4.7(4) . .
C2 C1 S1 O2 -117.0(4) . .
C2 C1 S1 O3 125.1(4) . .
C2 C3 C4 C5 178.6(4) . .
C2 C3 C8 C7 -179.7(4) . .
C2 C3 C8 C9 -1.2(6) . .
C3 C4 C5 C6 0.3(7) . .
C3 C4 C5 S2 -175.7(3) . 2_656
C3 C8 C9 C10 -2.0(7) . .
C4 C3 C8 C7 -1.4(6) . .
C4 C3 C8 C9 177.1(4) . .
C4 C5 C6 C7 0.1(7) . .
C5 C6 C7 C8 -1.1(7) . .
C6 C7 C8 C3 1.8(7) . .
C6 C7 C8 C9 -176.6(5) . .
C7 C8 C9 C10 176.3(4) . .
C8 C3 C4 C5 0.4(7) . .
C8 C9 C10 C1 4.4(6) . .
C8 C9 C10 O7 -172.6(4) . .
C9 C10 O7 La1 105.6(4) . 2_666
C9 C10 O7 La1 -111.4(4) . .
C10 C1 C2 C3 0.4(7) . .
C10 C1 S1 O1 -175.9(3) . .
C10 C1 S1 O2 62.4(4) . .
C10 C1 S1 O3 -55.5(4) . .
C11 C12 C13 C14 -0.4(8) . .
C12 C11 N1 C22 0.5(8) . .
C12 C11 N1 La1 -172.0(4) . .
C12 C13 C14 C15 178.7(5) . .
C12 C13 C14 C22 -0.2(8) . .
C13 C14 C15 C16 -175.8(6) . .
C13 C14 C22 C21 179.4(5) . .
C13 C14 C22 N1 1.0(7) . .
C14 C15 C16 C17 -3.7(9) . .
C14 C22 N1 C11 -1.2(7) . .
C14 C22 N1 La1 171.5(4) . .
C15 C14 C22 C21 0.5(7) . .
C15 C14 C22 N1 -178.0(5) . .
C15 C16 C17 C18 -178.9(6) . .
C15 C16 C17 C21 0.7(8) . .
C16 C17 C18 C19 177.7(5) . .
C16 C17 C21 C22 2.8(7) . .
C16 C17 C21 N2 -179.4(5) . .
C17 C18 C19 C20 0.3(8) . .
C17 C21 C22 C14 -3.4(7) . .
C17 C21 C22 N1 175.1(4) . .
C17 C21 N2 C20 3.1(7) . .
C17 C21 N2 La1 -166.8(3) . .
C18 C17 C21 C22 -177.5(5) . .
C18 C17 C21 N2 0.3(7) . .
C18 C19 C20 N2 3.2(8) . .
C19 C20 N2 C21 -4.9(7) . .
C19 C20 N2 La1 165.0(4) . .
C21 C17 C18 C19 -2.0(8) . .
C21 C22 N1 C11 -179.6(4) . .
C21 C22 N1 La1 -6.9(6) . .
C22 C14 C15 C16 3.1(8) . .
C22 C21 N2 C20 -179.1(4) . .
C22 C21 N2 La1 11.0(6) . .
La1 O2 S1 C1 -41.5(3) 2_666 .
La1 O2 S1 O1 -160.86(18) 2_666 .
La1 O2 S1 O3 72.6(2) 2_666 .
La1 O3 S1 C1 60.6(3) . .
La1 O3 S1 O1 179.0(2) . .
La1 O3 S1 O2 -54.1(3) . .
N1 C11 C12 C13 0.2(9) . .
N2 C21 C22 C14 178.8(4) . .
N2 C21 C22 N1 -2.7(7) . .
S1 C1 C2 C3 179.7(3) . .
S1 C1 C10 C9 177.0(3) . .
S1 C1 C10 O7 -5.8(5) . .
S2 C5 C6 C7 176.2(4) 2_656 .
