#------------------------------------------------------------------------------
#$Date: 2017-11-07 05:31:36 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/46/7044654.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_7044654
loop_
_publ_author_name
'Xiao, Ying-Hui'
'Deng, Zhaopeng'
'Zhu, Zhi-Biao'
'Huo, Li-Hua'
'Gao, Shan'
_publ_section_title
;
 Rare Earth Metal-Organic Complexes Constructed from Hydroxyl and Carboxyl
 Modified Arenesulfonate: Syntheses, Structure Evolutions, Ultraviolet,
 Visible and Near-Infrared Luminescence
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03254D
_journal_year                    2017
_chemical_formula_moiety         'C15 H18 La O18 S2, 2(H2 O)'
_chemical_formula_sum            'C15 H22 La O20 S2'
_chemical_formula_weight         725.36
_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
_audit_update_record
;
2017-05-13 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                102.120(6)
_cell_angle_beta                 98.179(6)
_cell_angle_gamma                90.704(5)
_cell_formula_units_Z            2
_cell_length_a                   7.8254(5)
_cell_length_b                   12.3142(8)
_cell_length_c                   12.5150(9)
_cell_measurement_reflns_used    3068
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      3.36
_cell_volume                     1166.01(14)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5547
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  0.7426
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.879
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4094
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0611
_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)+(0.0851P)²+3.4139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                3626
_reflns_number_total             4094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03254d2.cif
_cod_data_source_block           1-La
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7044654
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 0.76855(5) 0.20085(3) 0.44510(3) 0.01691(18) Uani 1 1 d .
S1 S 0.7847(3) 0.17203(15) 0.73689(15) 0.0185(4) Uani 1 1 d .
S2 S 0.4571(2) 0.32295(15) 0.22984(16) 0.0186(4) Uani 1 1 d .
O1 O 0.8468(8) 0.2209(5) 0.6527(5) 0.0281(13) Uani 1 1 d .
O1W O 0.4688(8) 0.1222(7) 0.4338(6) 0.0436(18) Uani 1 1 d D
H1W1 H 0.385(9) 0.166(7) 0.435(11) 0.065 Uiso 1 1 d D
H1W2 H 0.437(12) 0.062(5) 0.450(10) 0.065 Uiso 1 1 d D
O2W O 0.6026(9) 0.3554(6) 0.5496(6) 0.0420(17) Uani 1 1 d D
H2W1 H 0.602(12) 0.371(10) 0.6189(14) 0.063 Uiso 1 1 d D
H2W2 H 0.499(5) 0.351(11) 0.516(7) 0.063 Uiso 1 1 d D
O2 O 0.8890(8) 0.0811(4) 0.7608(5) 0.0253(13) Uani 1 1 d .
O3W O 0.9632(9) 0.3713(5) 0.5358(5) 0.0344(15) Uani 1 1 d .
H3W1 H 1.0556 0.3824 0.5105 0.052 Uiso 1 1 d R
H3W2 H 0.9734 0.4079 0.6021 0.052 Uiso 1 1 d R
O3 O 0.6022(8) 0.1428(5) 0.7121(5) 0.0314(14) Uani 1 1 d .
O4W O 0.9673(8) 0.2850(5) 0.3115(5) 0.0270(13) Uani 1 1 d .
H4W1 H 0.9260 0.3443 0.2961 0.040 Uiso 1 1 d R
H4W2 H 1.0745 0.2868 0.3068 0.040 Uiso 1 1 d R
O4 O 0.6131(8) 0.3886(5) 0.7774(5) 0.0306(14) Uani 1 1 d D
H4O H 0.555(12) 0.445(5) 0.773(9) 0.046 Uiso 1 1 d D
O5 O 0.7767(9) 0.6033(5) 1.1586(5) 0.0337(15) Uani 1 1 d .
H5O H 0.7673 0.6381 1.2208 0.051 Uiso 1 1 calc R
O5W O 0.2849(10) 0.2595(6) 0.6669(6) 0.057(2) Uani 1 1 d .
H5W1 H 0.3765 0.2253 0.6800 0.085 Uiso 1 1 d R
H5W2 H 0.2219 0.2208 0.6105 0.085 Uiso 1 1 d R
O6 O 0.9347(9) 0.4946(5) 1.2524(5) 0.0339(15) Uani 1 1 d .
O6W O 0.2825(10) 0.4328(7) 0.4962(8) 0.061(2) Uani 1 1 d .
H6W1 H 0.2819 0.3956 0.4308 0.092 Uiso 1 1 d R
H6W2 H 0.3144 0.4995 0.4981 0.092 Uiso 1 1 d R
O7 O 0.5872(8) 0.2822(5) 0.3054(5) 0.0295(14) Uani 1 1 d .
O8 O 0.5286(8) 0.4098(5) 0.1857(5) 0.0275(13) Uani 1 1 d .
O9 O 0.3027(8) 0.3551(5) 0.2782(6) 0.0353(15) Uani 1 1 d .
O10 O 0.2533(8) 0.1169(5) 0.2294(5) 0.0303(14) Uani 1 1 d D
H10O H 0.186(11) 0.062(6) 0.230(9) 0.045 Uiso 1 1 d D
O11 O 0.1383(11) -0.1291(6) -0.1346(6) 0.050(2) Uani 1 1 d .
H11O H 0.1061 -0.1774 -0.1901 0.075 Uiso 1 1 calc R
O12 O 0.2638(8) -0.0576(5) -0.2544(5) 0.0293(14) Uani 1 1 d .
O13 O 0.7766(7) 0.0077(4) 0.4842(5) 0.0264(13) Uani 1 1 d .
O14 O 0.9398(7) -0.1244(4) 0.5333(5) 0.0270(13) Uani 1 1 d .
C1 C 0.8166(10) 0.2786(6) 0.8595(6) 0.0191(16) Uani 1 1 d .
C2 C 0.7195(11) 0.3743(6) 0.8663(6) 0.0214(17) Uani 1 1 d .
C3 C 0.7365(11) 0.4503(7) 0.9655(7) 0.0242(18) Uani 1 1 d .
H3A H 0.6720 0.5136 0.9716 0.029 Uiso 1 1 calc R
C4 C 0.8494(10) 0.4336(7) 1.0575(7) 0.0219(17) Uani 1 1 d .
C5 C 0.9501(11) 0.3423(7) 1.0481(7) 0.0254(18) Uani 1 1 d .
H5A H 1.0288 0.3328 1.1081 0.031 Uiso 1 1 calc R
C6 C 0.9341(10) 0.2639(7) 0.9482(7) 0.0214(17) Uani 1 1 d .
H6A H 1.0021 0.2021 0.9415 0.026 Uiso 1 1 calc R
C7 C 0.8564(11) 0.5144(7) 1.1653(7) 0.0251(18) Uani 1 1 d .
C8 C 0.3941(9) 0.2104(6) 0.1150(6) 0.0170(15) Uani 1 1 d .
C9 C 0.2971(10) 0.1178(7) 0.1282(6) 0.0199(16) Uani 1 1 d .
C10 C 0.2469(11) 0.0345(7) 0.0375(7) 0.0254(18) Uani 1 1 d .
H10A H 0.1827 -0.0269 0.0447 0.030 Uiso 1 1 calc R
C11 C 0.2899(11) 0.0398(7) -0.0650(7) 0.0240(18) Uani 1 1 d .
C12 C 0.3870(11) 0.1306(7) -0.0773(7) 0.0266(19) Uani 1 1 d .
H12A H 0.4170 0.1340 -0.1459 0.032 Uiso 1 1 calc R
C13 C 0.4381(11) 0.2154(7) 0.0130(7) 0.0257(18) Uani 1 1 d .
H13A H 0.5027 0.2765 0.0054 0.031 Uiso 1 1 calc R
C14 C 0.2327(11) -0.0531(7) -0.1599(7) 0.0233(18) Uani 1 1 d .
C15 C 0.9178(10) -0.0331(6) 0.5053(6) 0.0169(16) 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'
S S 0.1246 0.1234 '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'
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
O7 La1 O14 136.8(2) . 2_756
O7 La1 O1W 74.3(2) . .
O14 La1 O1W 134.1(2) 2_756 .
O7 La1 O13 132.53(19) . .
O14 La1 O13 64.97(17) 2_756 .
O1W La1 O13 69.5(2) . .
O7 La1 O3W 98.1(2) . .
O14 La1 O3W 76.7(2) 2_756 .
O1W La1 O3W 141.8(2) . .
O13 La1 O3W 129.3(2) . .
O7 La1 O1 141.75(19) . .
O14 La1 O1 76.2(2) 2_756 .
O1W La1 O1 95.5(2) . .
O13 La1 O1 72.35(18) . .
O3W La1 O1 67.1(2) . .
O7 La1 O2W 72.7(2) . .
O14 La1 O2W 137.9(2) 2_756 .
O1W La1 O2W 73.7(3) . .
O13 La1 O2W 122.5(2) . .
O3W La1 O2W 68.3(2) . .
O1 La1 O2W 69.0(2) . .
O7 La1 O12 71.69(19) . 2_655
O14 La1 O12 82.1(2) 2_756 2_655
O1W La1 O12 79.1(2) . 2_655
O13 La1 O12 72.19(19) . 2_655
O3W La1 O12 135.06(19) . 2_655
O1 La1 O12 143.72(18) . 2_655
O2W La1 O12 139.8(2) . 2_655
O7 La1 O4W 68.4(2) . .
O14 La1 O4W 71.32(18) 2_756 .
O1W La1 O4W 138.5(2) . .
O13 La1 O4W 126.51(18) . .
O3W La1 O4W 63.12(18) . .
O1 La1 O4W 125.07(18) . .
O2W La1 O4W 110.4(2) . .
O12 La1 O4W 72.69(17) 2_655 .
O3 S1 O2 113.2(4) . .
O3 S1 O1 112.6(4) . .
O2 S1 O1 111.6(3) . .
O3 S1 C1 107.1(4) . .
O2 S1 C1 106.3(4) . .
O1 S1 C1 105.4(3) . .
O8 S2 O9 112.7(4) . .
O8 S2 O7 111.4(4) . .
O9 S2 O7 112.5(4) . .
O8 S2 C8 106.0(4) . .
O9 S2 C8 106.9(4) . .
O7 S2 C8 106.9(4) . .
S1 O1 La1 136.0(4) . .
La1 O1W H1W1 119(7) . .
La1 O1W H1W2 129(7) . .
H1W1 O1W H1W2 109.4(18) . .
La1 O2W H2W1 126(8) . .
La1 O2W H2W2 108(8) . .
H2W1 O2W H2W2 109.7(19) . .
La1 O3W H3W1 119.7 . .
La1 O3W H3W2 128.2 . .
H3W1 O3W H3W2 108.0 . .
La1 O4W H4W1 110.6 . .
La1 O4W H4W2 134.3 . .
H4W1 O4W H4W2 107.7 . .
C2 O4 H4O 126(8) . .
C7 O5 H5O 109.5 . .
H5W1 O5W H5W2 108.4 . .
H6W1 O6W H6W2 107.9 . .
S2 O7 La1 170.8(4) . .
C9 O10 H10O 113(8) . .
C14 O11 H11O 109.5 . .
C14 O12 La1 138.8(5) . 2_655
C15 O13 La1 119.3(5) . .
C15 O14 La1 120.8(5) . 2_756
C6 C1 C2 120.9(7) . .
C6 C1 S1 119.0(6) . .
C2 C1 S1 120.1(6) . .
O4 C2 C3 122.1(7) . .
O4 C2 C1 119.4(7) . .
C3 C2 C1 118.5(7) . .
C2 C3 C4 121.0(8) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
C5 C4 C3 119.8(7) . .
C5 C4 C7 120.8(7) . .
C3 C4 C7 119.4(7) . .
C4 C5 C6 120.0(8) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C1 C6 C5 119.7(7) . .
C1 C6 H6A 120.2 . .
C5 C6 H6A 120.2 . .
O6 C7 O5 124.5(7) . .
O6 C7 C4 121.5(8) . .
O5 C7 C4 114.0(8) . .
C13 C8 C9 120.5(7) . .
C13 C8 S2 119.5(6) . .
C9 C8 S2 119.9(6) . .
O10 C9 C10 122.9(7) . .
O10 C9 C8 118.8(7) . .
C10 C9 C8 118.3(7) . .
C9 C10 C11 121.3(8) . .
C9 C10 H10A 119.4 . .
C11 C10 H10A 119.4 . .
C10 C11 C12 120.2(8) . .
C10 C11 C14 118.8(7) . .
C12 C11 C14 121.0(7) . .
C13 C12 C11 119.3(8) . .
C13 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
C12 C13 C8 120.5(8) . .
C12 C13 H13A 119.8 . .
C8 C13 H13A 119.8 . .
O12 C14 O11 122.6(8) . .
O12 C14 C11 124.4(8) . .
O11 C14 C11 112.9(7) . .
O13 C15 O14 125.6(7) . .
O13 C15 C15 117.6(8) . 2_756
O14 C15 C15 116.8(8) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O7 2.477(6) .
La1 O14 2.480(6) 2_756
La1 O1W 2.500(6) .
La1 O13 2.526(5) .
La1 O3W 2.538(6) .
La1 O1 2.542(6) .
La1 O2W 2.553(7) .
La1 O12 2.631(6) 2_655
La1 O4W 2.777(6) .
S1 O3 1.442(6) .
S1 O2 1.451(6) .
S1 O1 1.454(6) .
S1 C1 1.782(8) .
S2 O8 1.444(6) .
S2 O9 1.449(6) .
S2 O7 1.457(6) .
S2 C8 1.782(7) .
O1W H1W1 0.85(8) .
O1W H1W2 0.85(8) .
O2W H2W1 0.85(8) .
O2W H2W2 0.85(8) .
O3W H3W1 0.8500 .
O3W H3W2 0.8501 .
O4W H4W1 0.8499 .
O4W H4W2 0.8500 .
O4 C2 1.335(10) .
O4 H4O 0.85(8) .
O5 C7 1.279(11) .
O5 H5O 0.8200 .
O5W H5W1 0.8500 .
O5W H5W2 0.8500 .
O6 C7 1.245(11) .
O6W H6W1 0.8500 .
O6W H6W2 0.8499 .
O10 C9 1.361(9) .
O10 H10O 0.85(8) .
O11 C14 1.302(10) .
O11 H11O 0.8200 .
O12 C14 1.231(10) .
O12 La1 2.631(6) 2_655
O13 C15 1.237(9) .
O14 C15 1.253(9) .
O14 La1 2.480(6) 2_756
C1 C6 1.382(11) .
C1 C2 1.404(11) .
C2 C3 1.378(11) .
C3 C4 1.401(11) .
C3 H3A 0.9300 .
C4 C5 1.375(12) .
C4 C7 1.492(11) .
C5 C6 1.399(11) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C8 C13 1.381(11) .
C8 C9 1.413(11) .
C9 C10 1.368(11) .
C10 C11 1.386(12) .
C10 H10A 0.9300 .
C11 C12 1.392(12) .
C11 C14 1.479(11) .
C12 C13 1.376(11) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C15 1.551(15) 2_756
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
O1W H1W1 O14 0.85(8) 2.69(8) 3.281(9) 127(8) 2_656
O1W H1W2 O13 0.85(8) 2.21(6) 2.911(9) 140(8) 2_656
O2W H2W1 O4 0.85(8) 1.94(2) 2.783(9) 172(12) .
O2W H2W2 O6W 0.85(8) 1.99(7) 2.735(10) 145(11) .
O3W H3W1 O6W 0.85 1.92 2.743(10) 163.3 1_655
O3W H3W2 O6 0.85 1.99 2.814(8) 163.1 2_767
O4W H4W1 O6 0.85 2.04 2.836(9) 155.5 1_554
O4W H4W2 O9 0.85 2.07 2.867(8) 155.3 1_655
O4 H4O O8 0.85(8) 1.90(4) 2.709(8) 159(11) 2_666
O5 H5O O5W 0.82 1.78 2.574(9) 163.0 2_667
O5W H5W1 O3 0.85 2.08 2.929(10) 179.4 .
O5W H5W2 O14 0.85 2.16 3.010(9) 179.2 2_656
O6W H6W1 O9 0.85 1.90 2.724(12) 162.6 .
O6W H6W2 O2W 0.85 2.12 2.942(11) 162.2 2_666
O10 H10O O2 0.85(8) 1.88(4) 2.701(8) 161(11) 2_656
O11 H11O O4W 0.82 1.81 2.631(8) 179.1 2_655
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
O3 S1 O1 La1 -31.4(6) . .
O2 S1 O1 La1 97.2(5) . .
C1 S1 O1 La1 -147.8(5) . .
O7 La1 O1 S1 92.8(5) . .
O14 La1 O1 S1 -112.9(5) 2_756 .
O1W La1 O1 S1 21.3(5) . .
O13 La1 O1 S1 -45.1(5) . .
O3W La1 O1 S1 166.0(6) . .
O2W La1 O1 S1 91.5(5) . .
O12 La1 O1 S1 -57.8(6) 2_655 .
O4W La1 O1 S1 -167.8(4) . .
O7 La1 O13 C15 137.5(5) . .
O14 La1 O13 C15 6.0(5) 2_756 .
O1W La1 O13 C15 -179.8(6) . .
O3W La1 O13 C15 -38.8(6) . .
O1 La1 O13 C15 -76.7(6) . .
O2W La1 O13 C15 -126.3(5) . .
O12 La1 O13 C15 95.5(6) 2_655 .
O4W La1 O13 C15 44.2(6) . .
O3 S1 C1 C6 125.6(7) . .
O2 S1 C1 C6 4.2(7) . .
O1 S1 C1 C6 -114.4(6) . .
O3 S1 C1 C2 -52.5(7) . .
O2 S1 C1 C2 -173.9(6) . .
O1 S1 C1 C2 67.5(7) . .
C6 C1 C2 O4 176.8(7) . .
S1 C1 C2 O4 -5.1(11) . .
C6 C1 C2 C3 -3.8(12) . .
S1 C1 C2 C3 174.3(6) . .
O4 C2 C3 C4 -179.8(8) . .
C1 C2 C3 C4 0.8(12) . .
C2 C3 C4 C5 2.5(12) . .
C2 C3 C4 C7 -176.4(8) . .
C3 C4 C5 C6 -2.8(12) . .
C7 C4 C5 C6 176.1(7) . .
C2 C1 C6 C5 3.4(12) . .
S1 C1 C6 C5 -174.6(6) . .
C4 C5 C6 C1 -0.1(12) . .
C5 C4 C7 O6 -9.7(12) . .
C3 C4 C7 O6 169.2(8) . .
C5 C4 C7 O5 170.0(8) . .
C3 C4 C7 O5 -11.1(11) . .
O8 S2 C8 C13 7.7(7) . .
O9 S2 C8 C13 128.1(7) . .
O7 S2 C8 C13 -111.2(7) . .
O8 S2 C8 C9 -171.2(6) . .
O9 S2 C8 C9 -50.8(7) . .
O7 S2 C8 C9 69.9(7) . .
C13 C8 C9 O10 -178.7(8) . .
S2 C8 C9 O10 0.2(10) . .
C13 C8 C9 C10 -0.7(12) . .
S2 C8 C9 C10 178.2(6) . .
O10 C9 C10 C11 178.2(8) . .
C8 C9 C10 C11 0.2(12) . .
C9 C10 C11 C12 0.5(13) . .
C9 C10 C11 C14 179.7(8) . .
C10 C11 C12 C13 -0.7(13) . .
C14 C11 C12 C13 -179.9(8) . .
C11 C12 C13 C8 0.2(13) . .
C9 C8 C13 C12 0.5(12) . .
S2 C8 C13 C12 -178.4(7) . .
La1 O12 C14 O11 -11.4(14) 2_655 .
La1 O12 C14 C11 171.6(6) 2_655 .
C10 C11 C14 O12 -179.7(8) . .
C12 C11 C14 O12 -0.5(13) . .
C10 C11 C14 O11 3.0(11) . .
C12 C11 C14 O11 -177.8(8) . .
La1 O13 C15 O14 174.9(6) . .
La1 O13 C15 C15 -6.0(11) . 2_756
La1 O14 C15 O13 174.1(6) 2_756 .
La1 O14 C15 C15 -4.9(11) 2_756 2_756
