#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/23/2222326.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_2222326
loop_
_publ_author_name
'Wang, Yuan-Rui'
'Hu, Yong-Sheng'
'Shi, Cui-Li'
'Li, Dan-Ping'
'Li, Ya-Feng'
_publ_section_title
;
 Poly[diethylenetriammonium
 [aquadi-μ₂-sulfato-sulfatolanthanum(III)]]
;
_journal_coeditor_code           HB2997
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m789
_journal_page_last               m790
_journal_paper_doi               10.1107/S1600536809022272
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C4 H16 N3) [La (S O4)3 (H2 O)]'
_chemical_formula_moiety         'H2 La O13 S3, C4 H16 N3'
_chemical_formula_sum            'C4 H18 La N3 O13 S3'
_chemical_formula_weight         551.33
_chemical_name_systematic
;
Poly[diethylenetriammonium [aquadi-μ₂-sulfato-sulfatolanthanum(III)]]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 93.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7128(13)
_cell_length_b                   10.442(2)
_cell_length_c                   11.103(2)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.04
_cell_volume                     776.4(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7574
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.605
_refine_ls_abs_structure_details 'Flack (1983), 1552 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.098(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.006
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                3312
_reflns_number_total             3429
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2997.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2222326
_cod_database_fobs_code          2222326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_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_disorder_assembly
_atom_site_disorder_group
La La1 0.53138(2) 0.36394(2) 0.180431(16) 0.00943(6) Uani d . 1 . .
S S1 -0.00721(14) 0.31013(9) 0.24266(10) 0.0156(2) Uani d . 1 . .
S S2 0.42405(15) 0.58541(9) 0.36244(10) 0.0176(2) Uani d . 1 . .
S S3 0.42773(14) 0.02938(9) 0.06143(10) 0.0167(2) Uani d . 1 . .
O O1 0.4541(4) 0.1705(3) 0.0573(3) 0.0236(7) Uani d . 1 . .
O O2 0.6123(4) -0.0363(3) 0.0235(3) 0.0234(7) Uani d . 1 . .
O O3 0.4904(4) 0.4531(3) 0.3940(3) 0.0241(7) Uani d . 1 . .
O O4 0.3862(5) -0.0119(3) 0.1833(3) 0.0287(7) Uani d . 1 . .
O O5 -0.1328(4) 0.4210(3) 0.2793(3) 0.0226(6) Uani d . 1 . .
O O6 0.4374(4) 0.5935(3) 0.2274(3) 0.0220(7) Uani d . 1 . .
O O7 0.1623(3) 0.3571(4) 0.1758(2) 0.0233(6) Uani d . 1 . .
O O8 -0.1464(4) 0.2337(3) 0.1610(3) 0.0217(7) Uani d . 1 . .
O O9 0.2667(4) -0.0115(3) -0.0290(3) 0.0226(7) Uani d . 1 . .
O O10 0.0654(5) 0.2351(3) 0.3473(3) 0.0333(8) Uani d . 1 . .
O O11 0.5666(5) 0.6790(3) 0.4210(3) 0.0285(7) Uani d . 1 . .
O O12 0.2219(4) 0.6107(3) 0.3958(3) 0.0320(8) Uani d . 1 . .
O O1W 0.5151(5) 0.1920(3) 0.3288(3) 0.0242(7) Uani d D 1 . .
H H1F 0.478(6) 0.119(3) 0.303(4) 0.029 Uiso d D 1 . .
H H1G 0.554(7) 0.188(4) 0.403(2) 0.029 Uiso d D 1 . .
N N1 1.0903(5) 0.6434(3) 0.0681(4) 0.0267(8) Uani d . 1 . .
H H1A 1.1667 0.6620 0.0081 0.032 Uiso calc R 1 . .
H H1B 0.9960 0.5881 0.0422 0.032 Uiso calc R 1 . .
H H1C 1.1651 0.6089 0.1290 0.032 Uiso calc R 1 . .
N N2 0.7510(5) 0.8376(3) 0.2587(4) 0.0270(10) Uani d . 1 . .
H H2A 0.6714 0.8687 0.1970 0.032 Uiso calc R 1 . .
H H2B 0.6714 0.8081 0.3145 0.032 Uiso calc R 1 . .
N N3 1.0998(5) 1.0100(3) 0.4815(4) 0.0265(9) Uani d . 1 . .
H H3A 1.1893 0.9822 0.5384 0.032 Uiso calc R 1 . .
H H3B 0.9983 1.0464 0.5159 0.032 Uiso calc R 1 . .
H H3C 1.1567 1.0671 0.4352 0.032 Uiso calc R 1 . .
C C1 0.9941(7) 0.7643(4) 0.1105(5) 0.0280(10) Uani d . 1 . .
H H1D 0.9115 0.8028 0.0451 0.034 Uiso calc R 1 . .
H H1E 1.0952 0.8257 0.1387 0.034 Uiso calc R 1 . .
C C2 0.8674(6) 0.7262(4) 0.2127(4) 0.0221(9) Uani d . 1 . .
H H2C 0.7749 0.6595 0.1847 0.027 Uiso calc R 1 . .
H H2D 0.9532 0.6915 0.2786 0.027 Uiso calc R 1 . .
C C3 0.8728(7) 0.9459(4) 0.3132(5) 0.0293(11) Uani d . 1 . .
H H3D 0.9384 0.9900 0.2500 0.035 Uiso calc R 1 . .
H H3E 0.7849 1.0066 0.3492 0.035 Uiso calc R 1 . .
C C4 1.0257(7) 0.9011(4) 0.4067(5) 0.0339(12) Uani d . 1 . .
H H4A 0.9679 0.8373 0.4573 0.041 Uiso calc R 1 . .
H H4B 1.1359 0.8618 0.3682 0.041 Uiso calc R 1 . .
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
O1W La1 O1 . . 75.84(11) ?
O1W La1 O7 . . 84.36(11) ?
O1 La1 O7 . . 78.07(11) ?
O1W La1 O5 . 1_655 87.70(11) ?
O1 La1 O5 . 1_655 125.67(9) ?
O7 La1 O5 . 1_655 152.06(10) ?
O1W La1 O6 . . 122.10(10) ?
O1 La1 O6 . . 146.90(10) ?
O7 La1 O6 . . 76.67(11) ?
O5 La1 O6 1_655 . 85.11(9) ?
O1W La1 O8 . 1_655 75.26(11) ?
O1 La1 O8 . 1_655 70.62(9) ?
O7 La1 O8 . 1_655 145.87(10) ?
O5 La1 O8 1_655 1_655 55.10(9) ?
O6 La1 O8 . 1_655 137.43(9) ?
O1W La1 O3 . . 68.48(10) ?
O1 La1 O3 . . 140.45(10) ?
O7 La1 O3 . . 81.93(10) ?
O5 La1 O3 1_655 . 70.24(10) ?
O6 La1 O3 . . 55.07(9) ?
O8 La1 O3 1_655 . 114.26(10) ?
O1W La1 O9 . 2_655 149.15(10) ?
O1 La1 O9 . 2_655 98.68(10) ?
O7 La1 O9 . 2_655 124.77(10) ?
O5 La1 O9 1_655 2_655 70.70(10) ?
O6 La1 O9 . 2_655 78.89(10) ?
O8 La1 O9 1_655 2_655 74.33(10) ?
O3 La1 O9 . 2_655 120.71(10) ?
O1W La1 O2 . 2_655 147.69(10) ?
O1 La1 O2 . 2_655 78.24(10) ?
O7 La1 O2 . 2_655 71.61(9) ?
O5 La1 O2 1_655 2_655 123.41(9) ?
O6 La1 O2 . 2_655 73.73(10) ?
O8 La1 O2 1_655 2_655 113.54(10) ?
O3 La1 O2 . 2_655 126.54(10) ?
O9 La1 O2 2_655 2_655 54.16(9) ?
O10 S1 O7 . . 110.52(18) ?
O10 S1 O8 . . 111.06(19) ?
O7 S1 O8 . . 110.06(18) ?
O10 S1 O5 . . 111.2(2) ?
O7 S1 O5 . . 110.1(2) ?
O8 S1 O5 . . 103.72(16) ?
O12 S2 O11 . . 110.7(2) ?
O12 S2 O3 . . 112.23(19) ?
O11 S2 O3 . . 109.55(19) ?
O12 S2 O6 . . 111.26(19) ?
O11 S2 O6 . . 108.49(18) ?
O3 S2 O6 . . 104.40(17) ?
O4 S3 O1 . . 110.57(18) ?
O4 S3 O9 . . 111.30(18) ?
O1 S3 O9 . . 110.28(18) ?
O4 S3 O2 . . 109.77(19) ?
O1 S3 O2 . . 109.99(18) ?
O9 S3 O2 . . 104.78(17) ?
S3 O1 La1 . . 144.5(2) ?
S3 O2 La1 . 2_645 99.36(14) ?
S2 O3 La1 . . 99.67(16) ?
S1 O5 La1 . 1_455 101.69(14) ?
S2 O6 La1 . . 100.57(14) ?
S1 O7 La1 . . 143.12(17) ?
S1 O8 La1 . 1_455 99.29(14) ?
S3 O9 La1 . 2_645 101.23(14) ?
La1 O1W H1F . . 117(3) ?
La1 O1W H1G . . 132(3) ?
H1F O1W H1G . . 110(3) ?
C1 N1 H1A . . 109.5 ?
C1 N1 H1B . . 109.5 ?
H1A N1 H1B . . 109.5 ?
C1 N1 H1C . . 109.5 ?
H1A N1 H1C . . 109.5 ?
H1B N1 H1C . . 109.5 ?
C3 N2 C2 . . 115.9(3) ?
C3 N2 H2A . . 108.3 ?
C2 N2 H2A . . 108.3 ?
C3 N2 H2B . . 108.3 ?
C2 N2 H2B . . 108.3 ?
H2A N2 H2B . . 107.4 ?
C4 N3 H3A . . 109.5 ?
C4 N3 H3B . . 109.5 ?
H3A N3 H3B . . 109.5 ?
C4 N3 H3C . . 109.5 ?
H3A N3 H3C . . 109.5 ?
H3B N3 H3C . . 109.5 ?
N1 C1 C2 . . 106.8(4) ?
N1 C1 H1D . . 110.4 ?
C2 C1 H1D . . 110.4 ?
N1 C1 H1E . . 110.4 ?
C2 C1 H1E . . 110.4 ?
H1D C1 H1E . . 108.6 ?
N2 C2 C1 . . 112.4(3) ?
N2 C2 H2C . . 109.1 ?
C1 C2 H2C . . 109.1 ?
N2 C2 H2D . . 109.1 ?
C1 C2 H2D . . 109.1 ?
H2C C2 H2D . . 107.9 ?
C4 C3 N2 . . 112.1(3) ?
C4 C3 H3D . . 109.2 ?
N2 C3 H3D . . 109.2 ?
C4 C3 H3E . . 109.2 ?
N2 C3 H3E . . 109.2 ?
H3D C3 H3E . . 107.9 ?
N3 C4 C3 . . 109.9(4) ?
N3 C4 H4A . . 109.7 ?
C3 C4 H4A . . 109.7 ?
N3 C4 H4B . . 109.7 ?
C3 C4 H4B . . 109.7 ?
H4A C4 H4B . . 108.2 ?
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 O1W . 2.445(3) y
La1 O1 . 2.474(3) y
La1 O7 . 2.475(2) y
La1 O5 1_655 2.510(3) y
La1 O6 . 2.542(3) y
La1 O8 1_655 2.577(3) y
La1 O3 . 2.580(3) y
La1 O9 2_655 2.583(3) y
La1 O2 2_655 2.615(3) y
S1 O10 . 1.457(3) ?
S1 O7 . 1.484(3) ?
S1 O8 . 1.488(3) ?
S1 O5 . 1.504(3) ?
S2 O12 . 1.455(3) ?
S2 O11 . 1.486(3) ?
S2 O3 . 1.486(3) ?
S2 O6 . 1.511(3) ?
S3 O4 . 1.465(3) ?
S3 O1 . 1.485(3) ?
S3 O9 . 1.486(3) ?
S3 O2 . 1.501(3) ?
O1W H1F . 0.841(19) ?
O1W H1G . 0.850(18) ?
N1 C1 . 1.508(6) ?
N1 H1A . 0.8900 ?
N1 H1B . 0.8900 ?
N1 H1C . 0.8900 ?
N2 C3 . 1.498(5) ?
N2 C2 . 1.510(5) ?
N2 H2A . 0.9000 ?
N2 H2B . 0.9000 ?
N3 C4 . 1.474(5) ?
N3 H3A . 0.8900 ?
N3 H3B . 0.8900 ?
N3 H3C . 0.8900 ?
C1 C2 . 1.517(6) ?
C1 H1D . 0.9700 ?
C1 H1E . 0.9700 ?
C2 H2C . 0.9700 ?
C2 H2D . 0.9700 ?
C3 C4 . 1.485(6) ?
C3 H3D . 0.9700 ?
C3 H3E . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
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
O1W H1F O4 1 0.841(19) 1.98(2) 2.775(5) 157(4)
O1W H1G O11 2_646 0.850(18) 2.17(4) 2.872(5) 140(4)
N1 H1A O8 2_655 0.89 2.02 2.762(5) 141
N1 H1B O9 2_655 0.89 2.04 2.900(5) 161
N1 H1C O6 1_655 0.89 2.07 2.874(5) 150
N2 H2B O11 1 0.90 1.96 2.798(5) 155
N2 H2A O2 1_565 0.90 2.18 3.015(5) 154
N2 H2A O4 1_565 0.90 2.28 2.981(5) 134
N3 H3A O5 2_656 0.89 2.18 2.809(5) 127
N3 H3A O3 2_756 0.89 2.25 3.051(5) 150
N3 H3B O12 2_656 0.89 1.95 2.834(5) 174
N3 H3C O10 1_665 0.89 2.08 2.784(5) 135
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 S3 O1 La1 1 . . . 20.4(4) ?
O4 S3 O1 La1 . . . . 20.4(4) ?
O9 S3 O1 La1 . . . . 144.0(3) ?
O2 S3 O1 La1 . . . . -101.0(3) ?
La1 S3 O1 La1 2_645 . . . -159.2(2) ?
O1W La1 O1 S3 . . . . -4.8(3) ?
O7 La1 O1 S3 . . . . -91.9(3) ?
O5 La1 O1 S3 1_655 . . . 71.8(3) ?
O6 La1 O1 S3 . . . . -132.8(3) ?
O8 La1 O1 S3 1_655 . . . 74.3(3) ?
O3 La1 O1 S3 . . . . -30.7(4) ?
O9 La1 O1 S3 2_655 . . . 144.2(3) ?
O2 La1 O1 S3 2_655 . . . -165.3(3) ?
S1 La1 O1 S3 1_655 . . . 71.8(3) ?
S2 La1 O1 S3 . . . . -76.5(4) ?
S3 La1 O1 S3 2_655 . . . 169.9(3) ?
O4 S3 O2 La1 1 . . 2_645 125.92(15) ?
O4 S3 O2 La1 . . . 2_645 125.92(15) ?
O1 S3 O2 La1 . . . 2_645 -112.21(16) ?
O9 S3 O2 La1 . . . 2_645 6.31(17) ?
O12 S2 O3 La1 . . . . 115.73(19) ?
O11 S2 O3 La1 1 . . . -120.90(17) ?
O11 S2 O3 La1 . . . . -120.90(17) ?
O6 S2 O3 La1 . . . . -4.89(17) ?
O1W La1 O3 S2 . . . . -163.00(19) ?
O1 La1 O3 S2 . . . . -135.94(15) ?
O7 La1 O3 S2 . . . . -75.91(16) ?
O5 La1 O3 S2 1_655 . . . 101.50(16) ?
O6 La1 O3 S2 . . . . 3.43(12) ?
O8 La1 O3 S2 1_655 . . . 135.54(13) ?
O9 La1 O3 S2 2_655 . . . 49.94(18) ?
O2 La1 O3 S2 2_655 . . . -16.0(2) ?
S1 La1 O3 S2 1_655 . . . 119.34(14) ?
S3 La1 O3 S2 2_655 . . . 18.23(18) ?
O1 S3 O4 O4 . . . 1 0.00(18) ?
O9 S3 O4 O4 . . . 1 0.00(10) ?
O2 S3 O4 O4 . . . 1 0.00(13) ?
La1 S3 O4 O4 2_645 . . 1 0.00(5) ?
O10 S1 O5 La1 . . . 1_455 -115.22(18) ?
O7 S1 O5 La1 . . . 1_455 121.94(14) ?
O8 S1 O5 La1 . . . 1_455 4.19(18) ?
O12 S2 O6 La1 . . . . -116.29(17) ?
O11 S2 O6 La1 1 . . . 121.73(16) ?
O11 S2 O6 La1 . . . . 121.73(16) ?
O3 S2 O6 La1 . . . . 4.98(17) ?
O1W La1 O6 S2 . . . . 11.55(19) ?
O1 La1 O6 S2 . . . . 127.22(17) ?
O7 La1 O6 S2 . . . . 86.02(15) ?
O5 La1 O6 S2 1_655 . . . -72.65(15) ?
O8 La1 O6 S2 1_655 . . . -92.26(18) ?
O3 La1 O6 S2 . . . . -3.38(12) ?
O9 La1 O6 S2 2_655 . . . -143.91(15) ?
O2 La1 O6 S2 2_655 . . . 160.44(16) ?
S1 La1 O6 S2 1_655 . . . -79.21(14) ?
S3 La1 O6 S2 2_655 . . . -170.95(15) ?
O10 S1 O7 La1 . . . . -4.0(4) ?
O8 S1 O7 La1 . . . . -127.0(3) ?
O5 S1 O7 La1 . . . . 119.3(4) ?
La1 S1 O7 La1 1_455 . . . 174.6(2) ?
O1W La1 O7 S1 . . . . 16.6(4) ?
O1 La1 O7 S1 . . . . 93.2(4) ?
O5 La1 O7 S1 1_655 . . . -57.7(5) ?
O6 La1 O7 S1 . . . . -108.3(4) ?
O8 La1 O7 S1 1_655 . . . 69.6(4) ?
O3 La1 O7 S1 . . . . -52.4(4) ?
O9 La1 O7 S1 2_655 . . . -174.4(3) ?
O2 La1 O7 S1 2_655 . . . 174.7(4) ?
S1 La1 O7 S1 1_655 . . . 15.3(6) ?
S2 La1 O7 S1 . . . . -79.7(4) ?
S3 La1 O7 S1 2_655 . . . -178.3(4) ?
O10 S1 O8 La1 . . . 1_455 115.43(17) ?
O7 S1 O8 La1 . . . 1_455 -121.86(17) ?
O5 S1 O8 La1 . . . 1_455 -4.05(18) ?
O4 S3 O9 La1 1 . . 2_645 -125.00(16) ?
O4 S3 O9 La1 . . . 2_645 -125.00(16) ?
O1 S3 O9 La1 . . . 2_645 111.89(16) ?
O2 S3 O9 La1 . . . 2_645 -6.43(18) ?
O12 S2 O11 O11 . . . 1 0.0(3) ?
O3 S2 O11 O11 . . . 1 0.0(3) ?
O6 S2 O11 O11 . . . 1 0.0(4) ?
La1 S2 O11 O11 . . . 1 0.0(4) ?
C3 N2 C2 C1 . . . . -62.8(5) ?
N1 C1 C2 N2 . . . . -176.3(3) ?
C2 N2 C3 C4 . . . . -51.4(6) ?
N2 C3 C4 N3 . . . . -163.4(4) ?
