#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/32/8103200.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_8103200
loop_
_publ_author_name
'Fu-Lin Zhou'
'Zhi-Hua Du'
_publ_section_title
;
 Crystal structure of
 catena-(hexakis(?2-3,5-dinitrobenzoate-O,O')-tetrakis(dimethylsulfoxide-O)dilanthanum(III),
 La2[(C7H3N2O6)6(C2H6SO)4]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              475
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C50 H42 La2 N12 O40 S4'
_chemical_formula_weight         1857.02
_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
_cell_angle_alpha                97.899(9)
_cell_angle_beta                 95.891(9)
_cell_angle_gamma                119.560(6)
_cell_formula_units_Z            2
_cell_length_a                   14.293(6)
_cell_length_b                   14.334(6)
_cell_length_c                   20.281(13)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      2.36
_cell_volume                     3509(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17425
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.7255
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         3.624
_refine_diff_density_min         -2.045
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         12054
_refine_ls_number_restraints     6184
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0749P)²+110.4594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                10529
_reflns_number_total             12054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3495.cff
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103200
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 0.00755(5) 0.45135(5) 0.89555(3) 0.02372(17) Uani 1 1 d U
La2 La 0.04880(5) 0.48207(5) 0.60476(3) 0.02405(17) Uani 1 1 d U
C1 C 0.2838(11) 0.3015(12) 1.1010(7) 0.0502(19) Uani 1 1 d U
C2 C 0.2828(12) 0.2475(12) 1.0393(7) 0.0515(19) Uani 1 1 d U
H2 H 0.3257 0.2158 1.0346 0.062 Uiso 1 1 calc R
C3 C 0.2130(11) 0.2434(11) 0.9844(7) 0.0484(17) Uani 1 1 d U
C4 C 0.1533(11) 0.2924(11) 0.9898(7) 0.0455(16) Uani 1 1 d U
H4 H 0.1100 0.2899 0.9513 0.055 Uiso 1 1 calc R
C5 C 0.1568(10) 0.3464(10) 1.0527(7) 0.0430(15) Uani 1 1 d U
C6 C 0.2186(11) 0.3489(11) 1.1089(7) 0.0458(17) Uani 1 1 d U
H6 H 0.2179 0.3811 1.1518 0.055 Uiso 1 1 calc R
C7 C 0.0922(10) 0.4047(10) 1.0602(7) 0.0422(15) Uani 1 1 d U
C8 C -0.2190(10) 0.3245(10) 0.9754(7) 0.0415(15) Uani 1 1 d U
C9 C -0.3394(11) 0.2395(11) 0.9687(7) 0.0448(16) Uani 1 1 d U
C10 C -0.3782(11) 0.2088(11) 1.0267(7) 0.0462(18) Uani 1 1 d U
H10 H -0.3317 0.2401 1.0691 0.055 Uiso 1 1 calc R
C11 C -0.4880(11) 0.1302(11) 1.0198(7) 0.0470(19) Uani 1 1 d U
C12 C -0.5603(12) 0.0830(12) 0.9592(7) 0.053(2) Uani 1 1 d U
H12 H -0.6332 0.0286 0.9553 0.064 Uiso 1 1 calc R
C13 C -0.5177(11) 0.1213(12) 0.9039(7) 0.0512(18) Uani 1 1 d U
C14 C -0.4100(11) 0.1985(11) 0.9076(7) 0.0492(17) Uani 1 1 d U
H14 H -0.3853 0.2225 0.8691 0.059 Uiso 1 1 calc R
C15 C -0.2476(12) 0.1093(12) 0.7999(7) 0.060(3) Uani 1 1 d U
H15A H -0.2687 0.1628 0.7965 0.090 Uiso 1 1 calc R
H15B H -0.3118 0.0391 0.7973 0.090 Uiso 1 1 calc R
H15C H -0.2117 0.1041 0.7632 0.090 Uiso 1 1 calc R
C16 C -0.1287(13) 0.0422(11) 0.8686(8) 0.056(3) Uani 1 1 d U
H16A H -0.1000 0.0397 0.8280 0.084 Uiso 1 1 calc R
H16B H -0.1949 -0.0265 0.8654 0.084 Uiso 1 1 calc R
H16C H -0.0755 0.0551 0.9071 0.084 Uiso 1 1 calc R
C17 C 0.3774(13) 0.5082(14) 0.9163(8) 0.068(3) Uani 1 1 d U
H17A H 0.3837 0.5400 0.9626 0.102 Uiso 1 1 calc R
H17B H 0.4469 0.5469 0.9030 0.102 Uiso 1 1 calc R
H17C H 0.3555 0.4323 0.9122 0.102 Uiso 1 1 calc R
C18 C 0.2906(13) 0.4542(13) 0.7860(8) 0.065(3) Uani 1 1 d U
H18A H 0.2887 0.3878 0.7912 0.097 Uiso 1 1 calc R
H18B H 0.3588 0.5033 0.7741 0.097 Uiso 1 1 calc R
H18C H 0.2308 0.4371 0.7507 0.097 Uiso 1 1 calc R
C19 C -0.1330(10) 0.3792(10) 0.7254(6) 0.0409(13) Uani 1 1 d U
C20 C -0.2383(10) 0.3802(10) 0.7115(6) 0.0401(13) Uani 1 1 d U
C21 C -0.2929(10) 0.3820(10) 0.7629(7) 0.0435(15) Uani 1 1 d U
H21 H -0.2668 0.3807 0.8065 0.052 Uiso 1 1 calc R
C22 C -0.3899(11) 0.3859(11) 0.7482(7) 0.0474(16) Uani 1 1 d U
C23 C -0.4292(11) 0.3886(11) 0.6841(7) 0.0480(17) Uani 1 1 d U
H23 H -0.4931 0.3908 0.6745 0.058 Uiso 1 1 calc R
C24 C -0.3712(11) 0.3879(11) 0.6355(7) 0.0458(16) Uani 1 1 d U
C25 C -0.2772(10) 0.3827(10) 0.6471(7) 0.0427(15) Uani 1 1 d U
H25 H -0.2407 0.3810 0.6120 0.051 Uiso 1 1 calc R
C26 C 0.1176(10) 0.6269(10) 0.7732(6) 0.0386(13) Uani 1 1 d U
C27 C 0.1107(10) 0.7311(10) 0.7845(6) 0.0404(14) Uani 1 1 d U
C28 C 0.1038(10) 0.7715(10) 0.8478(7) 0.0433(16) Uani 1 1 d U
H28 H 0.1097 0.7410 0.8845 0.052 Uiso 1 1 calc R
C29 C 0.0873(11) 0.8611(11) 0.8551(7) 0.0458(16) Uani 1 1 d U
C30 C 0.0810(11) 0.9090(11) 0.8023(7) 0.0468(16) Uani 1 1 d U
H30 H 0.0685 0.9671 0.8077 0.056 Uiso 1 1 calc R
C31 C 0.0939(11) 0.8674(11) 0.7403(7) 0.0459(15) Uani 1 1 d U
C32 C 0.1099(11) 0.7810(11) 0.7311(7) 0.0442(14) Uani 1 1 d U
H32 H 0.1202 0.7558 0.6893 0.053 Uiso 1 1 calc R
C33 C 0.0147(13) 0.1958(13) 0.7070(8) 0.064(3) Uani 1 1 d U
H33A H 0.0861 0.2047 0.7089 0.095 Uiso 1 1 calc R
H33B H -0.0355 0.1246 0.7144 0.095 Uiso 1 1 calc R
H33C H 0.0188 0.2515 0.7415 0.095 Uiso 1 1 calc R
C34 C -0.0176(14) 0.1087(13) 0.5750(9) 0.069(4) Uani 1 1 d U
H34A H -0.0154 0.1235 0.5302 0.103 Uiso 1 1 calc R
H34B H -0.0791 0.0370 0.5729 0.103 Uiso 1 1 calc R
H34C H 0.0490 0.1118 0.5928 0.103 Uiso 1 1 calc R
C35 C 0.4553(13) 0.6002(14) 0.6261(8) 0.066(3) Uani 1 1 d U
H35A H 0.4211 0.5245 0.6034 0.099 Uiso 1 1 calc R
H35B H 0.4905 0.6105 0.6716 0.099 Uiso 1 1 calc R
H35C H 0.5089 0.6454 0.6019 0.099 Uiso 1 1 calc R
C36 C 0.4003(13) 0.7189(13) 0.7123(8) 0.063(3) Uani 1 1 d U
H36A H 0.3417 0.7243 0.7280 0.095 Uiso 1 1 calc R
H36B H 0.4599 0.7911 0.7127 0.095 Uiso 1 1 calc R
H36C H 0.4253 0.6851 0.7416 0.095 Uiso 1 1 calc R
C37 C -0.0973(10) 0.5870(10) 0.5663(6) 0.0404(13) Uani 1 1 d U
C38 C -0.1655(11) 0.6945(11) 0.6333(7) 0.0472(14) Uani 1 1 d U
H38 H -0.1390 0.6821 0.6729 0.057 Uiso 1 1 calc R
C39 C -0.2140(11) 0.7558(12) 0.6367(7) 0.0490(16) Uani 1 1 d U
C40 C -0.2522(11) 0.7792(11) 0.5801(7) 0.0494(17) Uani 1 1 d U
H40 H -0.2841 0.8222 0.5833 0.059 Uiso 1 1 calc R
C41 C -0.2413(11) 0.7356(12) 0.5176(7) 0.0500(17) Uani 1 1 d U
C42 C -0.1957(11) 0.6700(11) 0.5102(7) 0.0479(16) Uani 1 1 d U
H42 H -0.1919 0.6405 0.4675 0.058 Uiso 1 1 calc R
C43 C -0.1552(10) 0.6492(11) 0.5694(7) 0.0427(14) Uani 1 1 d U
C44 C 0.1776(10) 0.7130(10) 0.5297(7) 0.0425(14) Uani 1 1 d U
C45 C 0.2685(10) 0.8309(11) 0.5424(7) 0.0432(15) Uani 1 1 d U
C46 C 0.2892(11) 0.8848(11) 0.4904(7) 0.0470(19) Uani 1 1 d U
H46 H 0.2475 0.8493 0.4468 0.056 Uiso 1 1 calc R
C47 C 0.3735(11) 0.9938(11) 0.5039(7) 0.0502(19) Uani 1 1 d U
C48 C 0.4381(12) 1.0491(12) 0.5660(7) 0.053(2) Uani 1 1 d U
H48 H 0.4908 1.1235 0.5748 0.064 Uiso 1 1 calc R
C49 C 0.4210(12) 0.9878(12) 0.6163(7) 0.0534(18) Uani 1 1 d U
C50 C 0.3365(11) 0.8840(11) 0.6064(7) 0.0498(17) Uani 1 1 d U
H50 H 0.3235 0.8477 0.6421 0.060 Uiso 1 1 calc R
N1 N 0.3606(10) 0.3150(10) 1.1597(6) 0.0546(18) Uani 1 1 d U
N2 N 0.2128(10) 0.1910(10) 0.9168(6) 0.0524(16) Uani 1 1 d U
N3 N -0.5293(10) 0.0981(10) 1.0830(6) 0.054(2) Uani 1 1 d U
N4 N -0.5929(10) 0.0793(10) 0.8379(6) 0.0568(18) Uani 1 1 d U
N5 N -0.4465(9) 0.3883(9) 0.8035(6) 0.0502(16) Uani 1 1 d U
N6 N -0.4068(9) 0.3950(9) 0.5663(6) 0.0490(15) Uani 1 1 d U
N7 N 0.0792(10) 0.9018(10) 0.9221(6) 0.0516(16) Uani 1 1 d U
N8 N 0.0879(9) 0.9154(9) 0.6815(6) 0.0487(14) Uani 1 1 d U
N9 N 0.4981(10) 1.0387(10) 0.6828(7) 0.061(2) Uani 1 1 d U
N10 N 0.3892(10) 1.0546(10) 0.4495(7) 0.058(2) Uani 1 1 d U
N11 N -0.2198(10) 0.8022(10) 0.7036(6) 0.0538(15) Uani 1 1 d U
N12 N -0.2757(10) 0.7616(11) 0.4562(6) 0.0577(19) Uani 1 1 d U
O1 O -0.0503(7) 0.2504(7) 0.8726(4) 0.0434(12) Uani 1 1 d U
O2 O 0.1725(7) 0.4375(7) 0.8802(5) 0.0463(13) Uani 1 1 d U
O3 O 0.0509(7) 0.4182(7) 1.0088(4) 0.0403(12) Uani 1 1 d U
O4 O -0.1841(7) 0.3430(7) 0.9216(4) 0.0412(12) Uani 1 1 d U
O5 O -0.1067(7) 0.3656(7) 0.7832(4) 0.0431(12) Uani 1 1 d U
O6 O 0.1044(7) 0.5781(7) 0.8212(4) 0.0429(12) Uani 1 1 d U
O7 O -0.0819(7) 0.3855(7) 0.6785(4) 0.0388(11) Uani 1 1 d U
O8 O 0.1352(7) 0.5991(7) 0.7180(4) 0.0413(11) Uani 1 1 d U
O9 O 0.1501(9) 0.1818(9) 0.8680(6) 0.068(2) Uani 1 1 d U
O10 O 0.2690(10) 0.1474(10) 0.9130(6) 0.077(2) Uani 1 1 d U
O11 O 0.4097(10) 0.2664(10) 1.1532(6) 0.075(2) Uani 1 1 d U
O12 O 0.3779(10) 0.3769(10) 1.2118(6) 0.075(3) Uani 1 1 d U
O13 O -0.4656(10) 0.1326(10) 1.1345(6) 0.079(3) Uani 1 1 d U
O14 O -0.6277(10) 0.0291(10) 1.0738(6) 0.083(3) Uani 1 1 d U
O15 O -0.5715(9) 0.1330(10) 0.7964(6) 0.074(2) Uani 1 1 d U
O16 O -0.6725(10) -0.0130(10) 0.8292(6) 0.088(3) Uani 1 1 d U
O17 O -0.4075(8) 0.3972(8) 0.8600(5) 0.060(2) Uani 1 1 d U
O18 O -0.5406(9) 0.3729(10) 0.7859(6) 0.072(2) Uani 1 1 d U
O19 O -0.3583(9) 0.3937(9) 0.5235(5) 0.065(2) Uani 1 1 d U
O20 O -0.4855(9) 0.4079(10) 0.5570(6) 0.073(2) Uani 1 1 d U
O21 O 0.2482(7) 0.5332(7) 0.6277(4) 0.0447(13) Uani 1 1 d U
O22 O 0.0571(7) 0.3141(7) 0.6166(4) 0.0442(14) Uani 1 1 d U
O23 O -0.0654(7) 0.5725(7) 0.6200(4) 0.0416(11) Uani 1 1 d U
O24 O 0.1581(7) 0.6703(7) 0.5803(4) 0.0430(12) Uani 1 1 d U
O25 O -0.1764(9) 0.7924(9) 0.7541(5) 0.065(2) Uani 1 1 d U
O26 O -0.2757(10) 0.8468(10) 0.7065(6) 0.074(2) Uani 1 1 d U
O27 O -0.2927(10) 0.8401(11) 0.4647(6) 0.078(2) Uani 1 1 d U
O28 O -0.2897(9) 0.7059(10) 0.4008(6) 0.069(2) Uani 1 1 d U
O29 O 0.0406(10) 0.9619(10) 0.9266(6) 0.073(2) Uani 1 1 d U
O30 O 0.0987(10) 0.8707(10) 0.9688(6) 0.073(3) Uani 1 1 d U
O31 O 0.0523(10) 0.9782(9) 0.6893(6) 0.071(2) Uani 1 1 d U
O32 O 0.1046(9) 0.8879(8) 0.6299(5) 0.0615(19) Uani 1 1 d U
O33 O 0.3257(10) 1.0117(10) 0.3984(6) 0.081(3) Uani 1 1 d U
O34 O 0.4656(10) 1.1454(9) 0.4588(6) 0.075(3) Uani 1 1 d U
O35 O 0.5702(10) 1.1377(10) 0.6922(7) 0.090(3) Uani 1 1 d U
O36 O 0.4853(10) 0.9850(9) 0.7252(6) 0.076(3) Uani 1 1 d U
O37 O 0.1667(7) 0.6287(7) 0.9658(4) 0.0466(14) Uani 1 1 d U
O38 O -0.0877(7) 0.5600(7) 0.8802(4) 0.0394(11) Uani 1 1 d U
O39 O -0.1276(7) 0.3302(7) 0.5305(4) 0.0429(13) Uani 1 1 d U
O40 O 0.0829(7) 0.4440(7) 0.4912(4) 0.0400(13) Uani 1 1 d U
S1 S -0.1571(3) 0.1494(3) 0.87807(17) 0.0459(7) Uani 1 1 d U
S2 S 0.2785(3) 0.5180(3) 0.8635(2) 0.0584(8) Uani 1 1 d U
S3 S -0.0307(3) 0.2079(3) 0.6282(2) 0.0574(8) Uani 1 1 d U
S4 S 0.3527(3) 0.6383(3) 0.62851(19) 0.0531(8) Uani 1 1 d U
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
O5 La1 O3 144.5(3) . .
O5 La1 O6 74.3(3) . .
O3 La1 O6 138.1(3) . .
O5 La1 O2 101.8(3) . .
O3 La1 O2 81.1(3) . .
O6 La1 O2 72.8(3) . .
O5 La1 O37 143.0(3) . .
O3 La1 O37 72.4(3) . .
O6 La1 O37 69.7(3) . .
O2 La1 O37 75.7(3) . .
O5 La1 O1 72.1(3) . .
O3 La1 O1 75.5(3) . .
O6 La1 O1 123.9(3) . .
O2 La1 O1 71.8(3) . .
O37 La1 O1 137.0(3) . .
O5 La1 O38 75.8(3) . .
O3 La1 O38 121.0(3) . .
O6 La1 O38 73.5(3) . .
O2 La1 O38 145.5(3) . .
O37 La1 O38 85.9(3) . .
O1 La1 O38 135.8(3) . .
O5 La1 O4 77.7(3) . .
O3 La1 O4 78.9(3) . .
O6 La1 O4 139.8(3) . .
O2 La1 O4 141.9(3) . .
O37 La1 O4 127.0(3) . .
O1 La1 O4 72.0(3) . .
O38 La1 O4 72.0(3) . .
O5 La1 O3 117.4(3) . 2_567
O3 La1 O3 75.2(3) . 2_567
O6 La1 O3 103.4(3) . 2_567
O2 La1 O3 138.3(3) . 2_567
O37 La1 O3 64.7(3) . 2_567
O1 La1 O3 131.8(3) . 2_567
O38 La1 O3 46.2(2) . 2_567
O4 La1 O3 65.4(3) . 2_567
O5 La1 C7 96.4(3) . 2_567
O3 La1 C7 98.0(3) . 2_567
O6 La1 C7 88.9(3) . 2_567
O2 La1 C7 149.4(3) . 2_567
O37 La1 C7 75.0(3) . 2_567
O1 La1 C7 138.0(3) . 2_567
O38 La1 C7 23.1(3) . 2_567
O4 La1 C7 66.0(3) . 2_567
O3 La1 C7 23.1(3) 2_567 2_567
O8 La2 O40 143.6(3) . .
O8 La2 O7 75.3(3) . .
O40 La2 O7 139.0(3) . .
O8 La2 O39 145.0(3) . .
O40 La2 O39 71.4(3) . .
O7 La2 O39 71.3(3) . .
O8 La2 O22 102.5(3) . .
O40 La2 O22 83.5(3) . .
O7 La2 O22 72.3(3) . .
O39 La2 O22 77.4(3) . .
O8 La2 O24 77.4(3) . .
O40 La2 O24 76.7(3) . .
O7 La2 O24 140.2(3) . .
O39 La2 O24 123.8(3) . .
O22 La2 O24 142.6(3) . .
O8 La2 O21 71.7(3) . .
O40 La2 O21 76.7(3) . .
O7 La2 O21 122.8(3) . .
O39 La2 O21 137.1(3) . .
O22 La2 O21 71.0(3) . .
O24 La2 O21 73.7(3) . .
O8 La2 O23 78.0(3) . .
O40 La2 O23 118.0(3) . .
O7 La2 O23 72.7(3) . .
O39 La2 O23 82.1(3) . .
O22 La2 O23 143.6(3) . .
O24 La2 O23 73.7(3) . .
O21 La2 O23 139.3(3) . .
C2 C1 C6 122.9(13) . .
C2 C1 N1 117.8(12) . .
C6 C1 N1 119.2(13) . .
C1 C2 C3 115.2(13) . .
C1 C2 H2 122.4 . .
C3 C2 H2 122.4 . .
C4 C3 C2 123.2(13) . .
C4 C3 N2 119.2(12) . .
C2 C3 N2 117.4(12) . .
C3 C4 C5 119.8(13) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 120.2(12) . .
C6 C5 C7 118.8(12) . .
C4 C5 C7 121.0(11) . .
C5 C6 C1 118.4(13) . .
C5 C6 H6 120.8 . .
C1 C6 H6 120.8 . .
O3 C7 O38 123.7(11) . 2_567
O3 C7 C5 118.7(11) . .
O38 C7 C5 117.5(11) 2_567 .
O3 C7 La1 71.6(7) . 2_567
O38 C7 La1 52.2(6) 2_567 2_567
C5 C7 La1 168.3(9) . 2_567
O37 C8 O4 127.0(12) 2_567 .
O37 C8 C9 115.6(11) 2_567 .
O4 C8 C9 117.3(11) . .
C14 C9 C10 120.1(13) . .
C14 C9 C8 121.0(12) . .
C10 C9 C8 118.8(12) . .
C9 C10 C11 118.2(13) . .
C9 C10 H10 120.9 . .
C11 C10 H10 120.9 . .
C12 C11 C10 123.4(13) . .
C12 C11 N3 118.8(12) . .
C10 C11 N3 117.8(12) . .
C11 C12 C13 115.4(13) . .
C11 C12 H12 122.3 . .
C13 C12 H12 122.3 . .
C14 C13 C12 123.6(14) . .
C14 C13 N4 118.3(13) . .
C12 C13 N4 118.1(13) . .
C9 C14 C13 119.0(13) . .
C9 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
S1 C15 H15A 109.5 . .
S1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
S1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
S1 C16 H16A 109.5 . .
S1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
S1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
S2 C17 H17A 109.5 . .
S2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
S2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
S2 C18 H18A 109.5 . .
S2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
S2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O7 C19 O5 124.7(12) . .
O7 C19 C20 118.2(11) . .
O5 C19 C20 117.0(11) . .
C21 C20 C25 120.3(12) . .
C21 C20 C19 120.2(11) . .
C25 C20 C19 119.5(11) . .
C20 C21 C22 118.6(12) . .
C20 C21 H21 120.7 . .
C22 C21 H21 120.7 . .
C23 C22 C21 121.5(12) . .
C23 C22 N5 120.7(12) . .
C21 C22 N5 117.8(12) . .
C24 C23 C22 117.3(13) . .
C24 C23 H23 121.4 . .
C22 C23 H23 121.4 . .
C23 C24 C25 123.3(13) . .
C23 C24 N6 119.8(12) . .
C25 C24 N6 116.8(12) . .
C20 C25 C24 119.0(12) . .
C20 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
O8 C26 O6 126.3(11) . .
O8 C26 C27 117.0(10) . .
O6 C26 C27 116.7(11) . .
C28 C27 C32 121.4(12) . .
C28 C27 C26 118.7(11) . .
C32 C27 C26 119.9(11) . .
C27 C28 C29 117.3(12) . .
C27 C28 H28 121.3 . .
C29 C28 H28 121.3 . .
C30 C29 C28 122.4(12) . .
C30 C29 N7 121.2(12) . .
C28 C29 N7 116.4(12) . .
C29 C30 C31 117.4(13) . .
C29 C30 H30 121.3 . .
C31 C30 H30 121.3 . .
C32 C31 C30 122.1(13) . .
C32 C31 N8 118.0(12) . .
C30 C31 N8 119.9(12) . .
C31 C32 C27 119.2(12) . .
C31 C32 H32 120.4 . .
C27 C32 H32 120.4 . .
S3 C33 H33A 109.5 . .
S3 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
S3 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
S3 C34 H34A 109.5 . .
S3 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
S3 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
S4 C35 H35A 109.5 . .
S4 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
S4 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
S4 C36 H36A 109.5 . .
S4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
S4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O23 C37 O40 125.5(11) . 2_566
O23 C37 C43 117.0(11) . .
O40 C37 C43 117.4(11) 2_566 .
C39 C38 C43 120.3(13) . .
C39 C38 H38 119.8 . .
C43 C38 H38 119.8 . .
C38 C39 C40 122.4(13) . .
C38 C39 N11 117.9(12) . .
C40 C39 N11 119.6(12) . .
C39 C40 C41 117.2(13) . .
C39 C40 H40 121.4 . .
C41 C40 H40 121.4 . .
C42 C41 C40 123.5(13) . .
C42 C41 N12 116.9(13) . .
C40 C41 N12 119.6(12) . .
C41 C42 C43 118.1(13) . .
C41 C42 H42 120.9 . .
C43 C42 H42 120.9 . .
C42 C43 C38 118.4(12) . .
C42 C43 C37 121.5(12) . .
C38 C43 C37 120.0(11) . .
O39 C44 O24 127.4(12) 2_566 .
O39 C44 C45 115.5(11) 2_566 .
O24 C44 C45 117.0(11) . .
C46 C45 C50 119.4(13) . .
C46 C45 C44 120.1(12) . .
C50 C45 C44 120.4(12) . .
C45 C46 C47 118.7(13) . .
C45 C46 H46 120.7 . .
C47 C46 H46 120.7 . .
C48 C47 C46 123.3(13) . .
C48 C47 N10 118.0(13) . .
C46 C47 N10 118.6(13) . .
C47 C48 C49 116.1(13) . .
C47 C48 H48 121.9 . .
C49 C48 H48 121.9 . .
C50 C49 C48 122.1(14) . .
C50 C49 N9 118.7(13) . .
C48 C49 N9 119.1(13) . .
C49 C50 C45 119.9(13) . .
C49 C50 H50 120.1 . .
C45 C50 H50 120.1 . .
O12 N1 O11 121.5(13) . .
O12 N1 C1 120.1(12) . .
O11 N1 C1 118.3(13) . .
O9 N2 O10 122.1(13) . .
O9 N2 C3 119.4(12) . .
O10 N2 C3 118.1(12) . .
O13 N3 O14 126.2(13) . .
O13 N3 C11 118.7(12) . .
O14 N3 C11 114.8(12) . .
O15 N4 O16 124.4(14) . .
O15 N4 C13 119.5(12) . .
O16 N4 C13 116.0(13) . .
O17 N5 O18 123.7(12) . .
O17 N5 C22 121.0(12) . .
O18 N5 C22 115.1(12) . .
O19 N6 O20 121.9(13) . .
O19 N6 C24 120.9(12) . .
O20 N6 C24 117.1(12) . .
O30 N7 O29 121.3(13) . .
O30 N7 C29 121.2(13) . .
O29 N7 C29 117.1(12) . .
O32 N8 O31 122.5(12) . .
O32 N8 C31 122.4(12) . .
O31 N8 C31 114.7(12) . .
O36 N9 O35 123.9(14) . .
O36 N9 C49 119.1(12) . .
O35 N9 C49 117.0(13) . .
O33 N10 O34 122.1(13) . .
O33 N10 C47 118.5(12) . .
O34 N10 C47 119.3(13) . .
O25 N11 O26 121.5(13) . .
O25 N11 C39 120.5(12) . .
O26 N11 C39 117.8(12) . .
O28 N12 O27 124.1(13) . .
O28 N12 C41 119.8(13) . .
O27 N12 C41 116.1(12) . .
S1 O1 La1 130.4(5) . .
S2 O2 La1 130.4(5) . .
C7 O3 La1 166.4(8) . .
C7 O3 La1 85.2(7) . 2_567
La1 O3 La1 104.8(3) . 2_567
C8 O4 La1 133.5(8) . .
C19 O5 La1 146.5(8) . .
C26 O6 La1 159.0(8) . .
C19 O7 La2 155.4(8) . .
C26 O8 La2 144.2(8) . .
S4 O21 La2 131.6(5) . .
S3 O22 La2 128.5(5) . .
C37 O23 La2 111.8(7) . .
C44 O24 La2 138.3(8) . .
C8 O37 La1 142.8(8) 2_567 .
C7 O38 La1 104.7(7) 2_567 .
C44 O39 La2 143.9(8) 2_566 .
C37 O40 La2 173.1(8) 2_566 .
O1 S1 C15 105.8(6) . .
O1 S1 C16 104.3(6) . .
C15 S1 C16 99.5(8) . .
O2 S2 C17 103.8(7) . .
O2 S2 C18 107.2(7) . .
C17 S2 C18 96.4(8) . .
O22 S3 C33 106.6(7) . .
O22 S3 C34 103.5(7) . .
C33 S3 C34 100.6(9) . .
O21 S4 C36 107.8(6) . .
O21 S4 C35 104.9(7) . .
C36 S4 C35 98.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O5 2.419(9) .
La1 O3 2.486(8) .
La1 O6 2.488(8) .
La1 O2 2.508(9) .
La1 O37 2.510(9) .
La1 O1 2.530(9) .
La1 O38 2.552(8) .
La1 O4 2.553(8) .
La1 O3 2.973(8) 2_567
La1 C7 3.122(13) 2_567
La2 O8 2.435(9) .
La2 O40 2.447(8) .
La2 O7 2.497(8) .
La2 O39 2.503(9) .
La2 O22 2.511(9) .
La2 O24 2.517(8) .
La2 O21 2.539(9) .
La2 O23 2.554(8) .
C1 C2 1.37(2) .
C1 C6 1.408(18) .
C1 N1 1.456(18) .
C2 C3 1.392(19) .
C2 H2 0.9300 .
C3 C4 1.351(18) .
C3 N2 1.468(18) .
C4 C5 1.380(18) .
C4 H4 0.9300 .
C5 C6 1.353(18) .
C5 C7 1.527(17) .
C6 H6 0.9300 .
C7 O3 1.231(14) .
C7 O38 1.264(15) 2_567
C7 La1 3.122(12) 2_567
C8 O37 1.240(15) 2_567
C8 O4 1.252(15) .
C8 C9 1.517(18) .
C9 C14 1.362(19) .
C9 C10 1.387(18) .
C10 C11 1.386(18) .
C10 H10 0.9300 .
C11 C12 1.36(2) .
C11 N3 1.501(18) .
C12 C13 1.382(19) .
C12 H12 0.9300 .
C13 C14 1.368(19) .
C13 N4 1.467(19) .
C14 H14 0.9300 .
C15 S1 1.765(15) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 S1 1.765(15) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 S2 1.757(17) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 S2 1.775(17) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 O7 1.244(14) .
C19 O5 1.264(15) .
C19 C20 1.510(17) .
C20 C21 1.369(17) .
C20 C25 1.378(17) .
C21 C22 1.419(18) .
C21 H21 0.9300 .
C22 C23 1.377(19) .
C22 N5 1.455(17) .
C23 C24 1.354(19) .
C23 H23 0.9300 .
C24 C25 1.379(18) .
C24 N6 1.478(17) .
C25 H25 0.9300 .
C26 O8 1.229(14) .
C26 O6 1.252(14) .
C26 C27 1.532(17) .
C27 C28 1.367(18) .
C27 C32 1.381(17) .
C28 C29 1.407(18) .
C28 H28 0.9300 .
C29 C30 1.368(18) .
C29 N7 1.442(17) .
C30 C31 1.386(18) .
C30 H30 0.9300 .
C31 C32 1.358(18) .
C31 N8 1.472(17) .
C32 H32 0.9300 .
C33 S3 1.725(16) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 S3 1.762(17) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 S4 1.802(16) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 S4 1.770(15) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 O23 1.220(14) .
C37 O40 1.264(15) 2_566
C37 C43 1.484(17) .
C38 C39 1.362(19) .
C38 C43 1.423(18) .
C38 H38 0.9300 .
C39 C40 1.373(19) .
C39 N11 1.455(18) .
C40 C41 1.392(19) .
C40 H40 0.9300 .
C41 C42 1.384(19) .
C41 N12 1.454(18) .
C42 C43 1.411(18) .
C42 H42 0.9300 .
C44 O39 1.251(15) 2_566
C44 O24 1.252(15) .
C44 C45 1.502(18) .
C45 C46 1.364(18) .
C45 C50 1.395(19) .
C46 C47 1.387(19) .
C46 H46 0.9300 .
C47 C48 1.35(2) .
C47 N10 1.465(18) .
C48 C49 1.40(2) .
C48 H48 0.9300 .
C49 C50 1.344(19) .
C49 N9 1.483(19) .
C50 H50 0.9300 .
N1 O12 1.199(16) .
N1 O11 1.213(16) .
N2 O9 1.211(15) .
N2 O10 1.240(16) .
N3 O13 1.175(16) .
N3 O14 1.231(15) .
N4 O15 1.182(16) .
N4 O16 1.218(16) .
N5 O17 1.182(14) .
N5 O18 1.254(15) .
N6 O19 1.169(15) .
N6 O20 1.227(16) .
N7 O30 1.166(15) .
N7 O29 1.230(16) .
N8 O32 1.157(14) .
N8 O31 1.234(16) .
N9 O36 1.200(16) .
N9 O35 1.246(16) .
N10 O33 1.165(16) .
N10 O34 1.188(15) .
N11 O25 1.205(15) .
N11 O26 1.246(16) .
N12 O28 1.222(16) .
N12 O27 1.256(17) .
O1 S1 1.529(9) .
O2 S2 1.493(9) .
O3 La1 2.973(8) 2_567
O21 S4 1.506(9) .
O22 S3 1.490(9) .
O37 C8 1.240(15) 2_567
O38 C7 1.264(15) 2_567
O39 C44 1.251(15) 2_566
O40 C37 1.264(15) 2_566
