#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033689.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_7033689
loop_
_publ_author_name
'Feng, Chang'
'Sun, Jing-Wen'
'Yan, Peng-Fei'
'Li, Yu-Xin'
'Liu, Tian-Qi'
'Sun, Qing-Yan'
'Li, Guang-Ming'
_publ_section_title
;
 Color-tunable and white-light emission of one-dimensional
 l-di-2-thenoyltartaric acid mixed-lanthanide coordination polymers.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4640
_journal_page_last               4647
_journal_paper_doi               10.1039/c4dt03457k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C48 H26 La2 O31 S6, C H4 O, H2 O '
_chemical_formula_sum            'C49 H56 La2 O33 S6'
_chemical_formula_weight         1618.93
_chemical_name_common            La
_chemical_name_systematic        1#La
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   9.887(5)
_cell_length_b                   22.183(5)
_cell_length_c                   31.491(5)
_cell_measurement_reflns_used    29322
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.36
_cell_volume                     6907(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29322
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         12170
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+62.5136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                11664
_reflns_number_total             12170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03457k1.cif
_cod_data_source_block           1#La
_cod_depositor_comments
'Adding full bibliography for 7033687--7033690.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               7033689
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.3064(17) -0.0769(8) 0.9124(5) 0.073(5) Uani 1 1 d .
C2 C 0.4211(18) -0.0540(9) 0.9248(5) 0.074(5) Uani 1 1 d .
C4 C 0.4493(12) -0.0646(5) 0.8515(4) 0.037(3) Uani 1 1 d .
C5 C 0.5023(10) -0.0666(5) 0.8077(3) 0.029(2) Uani 1 1 d .
C6 C 0.6190(9) -0.0114(5) 0.7312(3) 0.024(2) Uani 1 1 d .
C7 C 0.6952(9) -0.0474(4) 0.7655(3) 0.020(2) Uani 1 1 d .
H7 H 0.6991 -0.0899 0.7571 0.024 Uiso 1 1 calc R
C8 C 0.8391(10) -0.0246(4) 0.7743(3) 0.0187(19) Uani 1 1 d .
H8 H 0.8364 0.0178 0.7831 0.022 Uiso 1 1 calc R
C9 C 0.9435(11) -0.0333(5) 0.7389(3) 0.026(2) Uani 1 1 d .
C10 C 0.8925(14) -0.0405(7) 0.8482(5) 0.051(3) Uani 1 1 d .
C11 C 0.9115(10) -0.0883(6) 0.8791(3) 0.038(3) Uani 1 1 d .
C15 C 0.725(3) -0.2138(11) 0.7237(10) 0.151(12) Uani 1 1 d U
H15A H 0.8022 -0.2321 0.7105 0.181 Uiso 1 1 calc R
H15B H 0.6530 -0.2427 0.7256 0.181 Uiso 1 1 calc R
H15C H 0.7486 -0.2001 0.7516 0.181 Uiso 1 1 calc R
C16 C 0.717(2) -0.2452(9) 0.6032(7) 0.097(5) Uani 1 1 d U
H16A H 0.6465 -0.2486 0.6241 0.117 Uiso 1 1 calc R
H16B H 0.7673 -0.2821 0.6022 0.117 Uiso 1 1 calc R
H16C H 0.6773 -0.2374 0.5759 0.117 Uiso 1 1 calc R
C17 C 0.696(3) -0.0357(11) 0.5359(8) 0.112(7) Uani 1 1 d U
H17A H 0.6514 -0.0065 0.5534 0.168 Uiso 1 1 calc R
H17B H 0.6305 -0.0561 0.5186 0.168 Uiso 1 1 calc R
H17C H 0.7607 -0.0158 0.5180 0.168 Uiso 1 1 calc R
C19 C 0.527(2) -0.1853(8) 0.4428(6) 0.087(5) Uani 1 1 d DU
C20 C 0.5052(19) -0.1335(9) 0.4206(5) 0.080(5) Uani 1 1 d DU
C21 C 0.3744(14) -0.1220(6) 0.4825(4) 0.048(3) Uani 1 1 d DU
C23 C 0.2839(13) -0.0961(5) 0.5155(4) 0.039(3) Uani 1 1 d .
C24 C 0.4388(11) -0.0870(6) 0.6225(3) 0.033(2) Uani 1 1 d .
C25 C 0.3008(10) -0.1169(5) 0.6255(3) 0.031(2) Uani 1 1 d .
H25 H 0.2546 -0.1017 0.6509 0.037 Uiso 1 1 calc R
C26 C 0.2154(10) -0.1034(4) 0.5875(3) 0.025(2) Uani 1 1 d .
H26 H 0.2081 -0.0596 0.5845 0.030 Uiso 1 1 calc R
C27 C 0.0738(10) -0.1294(5) 0.5913(4) 0.035(3) Uani 1 1 d .
C29 C 0.5747(16) 0.1240(7) 0.5682(5) 0.065(4) Uani 1 1 d .
H29A H 0.5263 0.1492 0.5486 0.077 Uiso 1 1 calc R
H29B H 0.6427 0.1016 0.5532 0.077 Uiso 1 1 calc R
H29C H 0.6169 0.1487 0.5894 0.077 Uiso 1 1 calc R
C31 C -0.2106(14) 0.2660(6) 0.4764(5) 0.055(3) Uani 1 1 d U
C32 C -0.1186(12) 0.1965(6) 0.5289(4) 0.038(3) Uani 1 1 d U
C33 C -0.2515(14) 0.2826(6) 0.5152(5) 0.056(3) Uani 1 1 d U
C34 C -0.0437(11) 0.1481(4) 0.5490(3) 0.026(2) Uani 1 1 d U
C35 C -0.0845(16) 0.1517(6) 0.7178(4) 0.049(3) Uani 1 1 d U
C36 C -0.0918(14) 0.2110(6) 0.7368(5) 0.055(3) Uani 1 1 d U
C38 C -0.080(2) 0.2955(10) 0.7825(7) 0.087(5) Uani 1 1 d U
C39 C -0.1135(19) 0.3220(8) 0.7464(7) 0.080(5) Uani 1 1 d U
C40 C 0.1520(11) 0.1184(5) 0.6229(3) 0.028(2) Uani 1 1 d .
C41 C -0.0726(9) 0.0933(4) 0.6563(3) 0.0205(19) Uani 1 1 d .
H41 H -0.0240 0.0653 0.6749 0.025 Uiso 1 1 calc R
C42 C 0.0053(9) 0.0990(4) 0.6149(3) 0.0195(19) Uani 1 1 d .
H42 H 0.0035 0.0606 0.5996 0.023 Uiso 1 1 calc R
C44 C 0.507(2) 0.2251(9) 0.6664(7) 0.102(6) Uani 1 1 d U
H44A H 0.4797 0.2378 0.6942 0.153 Uiso 1 1 calc R
H44B H 0.4890 0.2566 0.6463 0.153 Uiso 1 1 calc R
H44C H 0.6025 0.2165 0.6665 0.153 Uiso 1 1 calc R
C46 C -0.2153(10) 0.0683(4) 0.6485(3) 0.0188(19) Uani 1 1 d U
C47 C 0.3638(11) -0.2055(7) 0.6636(5) 0.052(4) Uani 1 1 d .
C48 C 0.3659(15) -0.2695(6) 0.6639(5) 0.088(6) Uani 1 1 d DU
C50 C 0.339(2) -0.3724(7) 0.6424(7) 0.128(8) Uani 1 1 d DU
C51 C 0.390(3) -0.3779(7) 0.6815(7) 0.140(9) Uani 1 1 d DU
C54 C 0.212(3) 0.0692(10) 0.8334(7) 0.131(10) Uani 1 1 d .
H54A H 0.2911 0.0857 0.8468 0.196 Uiso 1 1 calc R
H54B H 0.1692 0.0412 0.8523 0.196 Uiso 1 1 calc R
H54C H 0.1503 0.1011 0.8266 0.196 Uiso 1 1 calc R
C56 C 0.218(2) 0.1334(10) 0.7338(7) 0.101(5) Uani 1 1 d U
H56A H 0.1816 0.1246 0.7614 0.121 Uiso 1 1 calc R
H56B H 0.1585 0.1184 0.7123 0.121 Uiso 1 1 calc R
H56C H 0.2286 0.1762 0.7307 0.121 Uiso 1 1 calc R
O1 O 0.4451(8) -0.0878(4) 0.7769(2) 0.0378(17) Uani 1 1 d .
O2 O 0.6267(7) -0.0424(3) 0.8058(2) 0.0279(16) Uani 1 1 d .
O1W O 0.3047(11) 0.0658(5) 0.5254(3) 0.066(3) Uani 1 1 d U
H103 H 0.2257 0.0801 0.5290 0.079 Uiso 1 1 d R
H104 H 0.2960 0.0295 0.5171 0.079 Uiso 1 1 d R
O3 O 0.5641(7) 0.0371(3) 0.7409(2) 0.0287(16) Uani 1 1 d .
O4 O 0.6110(7) -0.0330(3) 0.6935(2) 0.0262(16) Uani 1 1 d .
O5 O 0.9009(7) -0.0537(4) 0.7044(2) 0.0338(17) Uani 1 1 d .
O6 O 1.0596(8) -0.0218(4) 0.7472(2) 0.0420(19) Uani 1 1 d .
O7 O 0.8878(7) -0.0618(4) 0.8091(2) 0.0390(19) Uani 1 1 d .
O8 O 0.8800(11) 0.0113(5) 0.8569(3) 0.064(3) Uani 1 1 d .
O9 O 0.6808(9) -0.1630(4) 0.6984(3) 0.044(2) Uani 1 1 d U
O10 O 0.8076(10) -0.1954(4) 0.6147(4) 0.063(3) Uani 1 1 d U
O11 O 0.7645(11) -0.0787(5) 0.5623(3) 0.069(3) Uani 1 1 d U
O12 O 0.5404(8) -0.1207(4) 0.6211(3) 0.0400(19) Uani 1 1 d .
O13 O 0.4387(8) -0.0299(4) 0.6192(2) 0.0353(18) Uani 1 1 d .
O14 O 0.2139(12) -0.0514(5) 0.5098(3) 0.067(3) Uani 1 1 d .
O15 O 0.2864(8) -0.1270(3) 0.5509(2) 0.0331(17) Uani 1 1 d .
O16 O 0.0060(8) -0.1040(5) 0.6207(3) 0.049(2) Uani 1 1 d .
O17 O 0.0350(9) -0.1697(4) 0.5675(3) 0.057(3) Uani 1 1 d .
O18 O 0.3075(8) -0.1817(4) 0.6281(3) 0.040(2) Uani 1 1 d .
O19 O 0.3056(7) -0.0253(4) 0.7066(2) 0.0350(19) Uani 1 1 d .
H101 H 0.3585 -0.0370 0.7263 0.042 Uiso 1 1 d R
H102 H 0.2357 -0.0103 0.7183 0.042 Uiso 1 1 d R
O20 O 0.4855(9) 0.0844(5) 0.5874(3) 0.058(3) Uani 1 1 d .
O23 O 0.0342(9) 0.1149(4) 0.5309(2) 0.0390(19) Uani 1 1 d .
O24 O -0.0678(7) 0.1455(3) 0.5905(2) 0.0233(15) Uani 1 1 d .
O25 O -0.0776(7) 0.1507(3) 0.6765(2) 0.0257(15) Uani 1 1 d U
O26 O -0.0992(13) 0.1038(4) 0.7392(3) 0.068(3) Uani 1 1 d U
O27 O 0.2186(7) 0.0774(3) 0.6416(3) 0.0335(17) Uani 1 1 d .
O28 O 0.1929(7) 0.1685(3) 0.6123(2) 0.0329(18) Uani 1 1 d .
O30 O 0.4311(10) 0.1697(4) 0.6541(4) 0.061(3) Uani 1 1 d .
O31 O -0.2178(8) 0.0187(3) 0.6279(2) 0.0303(16) Uani 1 1 d .
O32 O -0.3137(6) 0.0951(3) 0.6632(3) 0.0324(17) Uani 1 1 d .
O33 O 0.4030(9) -0.1742(5) 0.6936(3) 0.056(3) Uani 1 1 d .
O34 O 0.3354(11) 0.1077(4) 0.7300(3) 0.060(2) Uani 1 1 d U
O35 O 0.2494(15) 0.0397(5) 0.7966(4) 0.089(4) Uani 1 1 d .
H302 H 0.1979 0.0236 0.7782 0.106 Uiso 1 1 d R
La1 La 0.44844(6) 0.05610(3) 0.667248(19) 0.02643(15) Uani 1 1 d U
La2 La 0.77127(6) -0.08813(3) 0.643075(19) 0.02738(15) Uani 1 1 d .
C22A C 0.4030(13) -0.0826(6) 0.4384(3) 0.068(3) Uani 0.30 1 d P
C22B C 0.4526(7) -0.1891(3) 0.4895(2) 0.110(2) Uani 0.70 1 d P
S3A S 0.4030(13) -0.0826(6) 0.4384(3) 0.068(3) Uani 0.30 1 d P
S3B S 0.4526(7) -0.1891(3) 0.4895(2) 0.110(2) Uani 0.70 1 d P
C30A C -0.2074(9) 0.2455(4) 0.5544(4) 0.065(3) Uani 0.33 1 d P
C30B C -0.1104(5) 0.2032(3) 0.47411(15) 0.0685(15) Uani 0.67 1 d P
S4B S -0.1104(5) 0.2032(3) 0.47411(15) 0.0685(15) Uani 0.67 1 d P
S4A S -0.2074(9) 0.2455(4) 0.5544(4) 0.065(3) Uani 0.33 1 d P
C37A C -0.0674(13) 0.2251(5) 0.7860(4) 0.071(3) Uani 0.30 1 d P
C37B C -0.1269(7) 0.2724(2) 0.7054(2) 0.0897(19) Uani 0.70 1 d P
S5B S -0.1269(7) 0.2724(2) 0.7054(2) 0.0897(19) Uani 0.70 1 d P
S5A S -0.0674(13) 0.2251(5) 0.7860(4) 0.071(3) Uani 0.30 1 d P
C49A C 0.3193(19) -0.3067(5) 0.6252(6) 0.118(9) Uani 0.25 1 d PD
C49B C 0.4219(6) -0.3128(3) 0.70473(18) 0.0954(19) Uani 0.75 1 d PD
S6B S 0.4219(6) -0.3128(3) 0.70473(18) 0.0954(19) Uani 0.75 1 d P
S6A S 0.3193(19) -0.3067(5) 0.6252(6) 0.118(9) Uani 0.25 1 d P
C3A C 0.5307(10) -0.0436(4) 0.8913(2) 0.057(2) Uani 0.33 1 d P
C3B C 0.2889(5) -0.0894(3) 0.86024(16) 0.0706(13) Uani 0.67 1 d P
S1B S 0.2889(5) -0.0894(3) 0.86024(16) 0.0706(13) Uani 0.67 1 d P
S1A S 0.5307(10) -0.0436(4) 0.8913(2) 0.057(2) Uani 0.33 1 d P
C97 C 0.941(2) -0.1476(8) 0.9426(5) 0.069(5) Uani 1 1 d .
C98 C 0.931(2) -0.1876(8) 0.9077(6) 0.084(6) Uani 1 1 d .
C99A C 0.9040(10) -0.1558(5) 0.8684(4) 0.101(4) Uani 0.40 1 d P
C99B C 0.9290(7) -0.0765(3) 0.93163(16) 0.0703(16) Uani 0.60 1 d P
S2B S 0.9290(7) -0.0765(3) 0.93163(16) 0.0703(16) Uani 0.60 1 d P
S2A S 0.9040(10) -0.1558(5) 0.8684(4) 0.101(4) Uani 0.40 1 d P
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'
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'
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 C3B 116.8(12) . .
C1 C2 C3A 117.8(14) . .
C5 C4 C3A 125.2(9) . .
C5 C4 C3B 118.2(9) . .
C3A C4 C3B 116.6(7) . .
O1 C5 O2 123.0(10) . .
O1 C5 C4 126.2(10) . .
O2 C5 C4 110.7(9) . .
O3 C6 O4 121.6(9) . .
O3 C6 C7 119.3(9) . .
O4 C6 C7 119.1(9) . .
O3 C6 La1 59.4(5) . .
O4 C6 La1 62.2(5) . .
C7 C6 La1 175.4(6) . .
O2 C7 C8 104.4(7) . .
O2 C7 C6 110.4(7) . .
C8 C7 C6 114.2(7) . .
O7 C8 C9 104.8(7) . .
O7 C8 C7 104.9(7) . .
C9 C8 C7 116.8(8) . .
O6 C9 O5 125.8(10) . .
O6 C9 C8 117.3(9) . .
O5 C9 C8 116.9(9) . .
O8 C10 O7 123.9(13) . .
O8 C10 C11 124.4(14) . .
O7 C10 C11 111.7(12) . .
C10 C11 C99A 123.9(11) . .
C10 C11 C99B 123.9(11) . .
C99A C11 C99B 111.9(8) . .
C20 C19 C22B 115.7(14) . .
C19 C20 C22A 120.6(14) . .
C23 C21 C22A 118.8(11) . .
C23 C21 C22B 121.6(9) . .
C22A C21 C22B 119.6(9) . .
O14 C23 O15 124.2(11) . .
O14 C23 C21 123.4(11) . .
O15 C23 C21 112.4(10) . .
O12 C24 O13 126.3(11) . .
O12 C24 C25 117.5(11) . .
O13 C24 C25 116.0(11) . .
O18 C25 C26 105.6(8) . .
O18 C25 C24 113.4(9) . .
C26 C25 C24 111.7(8) . .
O15 C26 C25 106.9(8) . .
O15 C26 C27 111.8(8) . .
C25 C26 C27 112.5(9) . .
O17 C27 O16 126.9(10) . .
O17 C27 C26 121.2(10) . .
O16 C27 C26 111.9(9) . .
C33 C31 C30B 116.0(9) . .
C34 C32 C30A 124.1(10) . .
C34 C32 C30B 118.3(10) . .
C30A C32 C30B 117.7(7) . .
C31 C33 C30A 119.8(12) . .
O23 C34 O24 123.6(9) . .
O23 C34 C32 124.8(10) . .
O24 C34 C32 111.7(10) . .
O26 C35 O25 121.3(12) . .
O26 C35 C36 122.6(12) . .
O25 C35 C36 115.6(12) . .
C35 C36 C37A 124.9(13) . .
C35 C36 C37B 119.5(12) . .
C37A C36 C37B 115.7(9) . .
C39 C38 C37A 121.4(16) . .
C38 C39 C37B 112.7(15) . .
O28 C40 O27 127.1(10) . .
O28 C40 C42 121.4(9) . .
O27 C40 C42 111.4(8) . .
O25 C41 C42 109.0(7) . .
O25 C41 C46 111.3(7) . .
C42 C41 C46 111.1(7) . .
O24 C42 C41 104.9(7) . .
O24 C42 C40 110.6(7) . .
C41 C42 C40 111.3(8) . .
O32 C46 O31 126.2(9) . .
O32 C46 C41 119.5(8) . .
O31 C46 C41 114.2(8) . .
O33 C47 O18 122.8(14) . .
O33 C47 C48 123.5(12) . .
O18 C47 C48 113.6(14) . .
C47 C48 C49A 121.6(11) . .
C47 C48 C49B 125.1(12) . .
C49A C48 C49B 113.2(10) . .
C51 C50 C49A 116.6(15) . .
C50 C51 C49B 113.7(13) . .
C5 O2 C7 115.9(8) . .
C6 O3 La1 96.5(6) . .
C6 O4 La2 135.7(6) . .
C6 O4 La1 92.7(6) . .
La2 O4 La1 122.3(2) . .
C9 O5 La2 167.9(7) . .
C10 O7 C8 120.9(10) . .
C15 O9 La2 140.5(12) . .
C16 O10 La2 134.2(10) . .
C17 O11 La2 130.1(12) . .
C24 O12 La2 123.5(7) . .
C24 O13 La1 136.9(7) . .
C23 O15 C26 118.7(8) . .
C27 O16 La2 140.3(7) . 1_455
C47 O18 C25 116.9(10) . .
C29 O20 La1 131.5(9) . .
C34 O24 C42 117.0(8) . .
C35 O25 C41 117.7(8) . .
C40 O27 La1 140.4(6) . .
C44 O30 La1 137.3(11) . .
C46 O31 La2 138.0(6) . 1_455
C46 O32 La1 126.5(6) . 1_455
C56 O34 La1 131.5(12) . .
O13 La1 O27 84.9(3) . .
O13 La1 O32 106.0(3) . 1_655
O27 La1 O32 141.6(2) . 1_655
O13 La1 O34 144.8(3) . .
O27 La1 O34 76.2(3) . .
O32 La1 O34 107.3(3) 1_655 .
O13 La1 O30 131.9(3) . .
O27 La1 O30 72.3(3) . .
O32 La1 O30 73.5(3) 1_655 .
O34 La1 O30 69.7(3) . .
O13 La1 O19 74.4(3) . .
O27 La1 O19 77.8(2) . .
O32 La1 O19 140.4(2) 1_655 .
O34 La1 O19 72.7(3) . .
O30 La1 O19 136.3(3) . .
O13 La1 O20 66.3(3) . .
O27 La1 O20 76.6(3) . .
O32 La1 O20 74.8(3) 1_655 .
O34 La1 O20 134.5(3) . .
O30 La1 O20 67.5(3) . .
O19 La1 O20 134.4(3) . .
O13 La1 O3 116.1(2) . .
O27 La1 O3 136.5(2) . .
O32 La1 O3 72.0(2) 1_655 .
O34 La1 O3 64.9(3) . .
O30 La1 O3 109.3(3) . .
O19 La1 O3 72.8(2) . .
O20 La1 O3 145.9(2) . .
O13 La1 O4 68.7(2) . .
O27 La1 O4 143.0(2) . .
O32 La1 O4 73.0(2) 1_655 .
O34 La1 O4 110.9(3) . .
O30 La1 O4 144.8(3) . .
O19 La1 O4 70.6(2) . .
O20 La1 O4 112.9(3) . .
O3 La1 O4 49.2(2) . .
O13 La1 C6 92.7(3) . .
O27 La1 C6 146.1(2) . .
O32 La1 C6 71.4(2) 1_655 .
O34 La1 C6 87.2(3) . .
O30 La1 C6 129.3(3) . .
O19 La1 C6 69.0(2) . .
O20 La1 C6 132.9(3) . .
O3 La1 C6 24.1(2) . .
O4 La1 C6 25.1(3) . .
O31 La2 O5 80.0(3) 1_655 .
O31 La2 O16 92.4(3) 1_655 1_655
O5 La2 O16 77.0(3) . 1_655
O31 La2 O12 105.7(3) 1_655 .
O5 La2 O12 142.3(2) . .
O16 La2 O12 138.3(3) 1_655 .
O31 La2 O11 74.0(3) 1_655 .
O5 La2 O11 140.9(3) . .
O16 La2 O11 75.6(3) 1_655 .
O12 La2 O11 74.0(3) . .
O31 La2 O4 71.5(2) 1_655 .
O5 La2 O4 71.6(2) . .
O16 La2 O4 146.6(3) 1_655 .
O12 La2 O4 75.1(2) . .
O11 La2 O4 124.3(3) . .
O31 La2 O10 146.3(3) 1_655 .
O5 La2 O10 119.5(3) . .
O16 La2 O10 68.5(3) 1_655 .
O12 La2 O10 76.3(3) . .
O11 La2 O10 74.5(4) . .
O4 La2 O10 138.3(3) . .
O31 La2 O9 141.6(3) 1_655 .
O5 La2 O9 81.3(3) . .
O16 La2 O9 115.6(3) 1_655 .
O12 La2 O9 71.4(3) . .
O11 La2 O9 136.0(3) . .
O4 La2 O9 70.9(3) . .
O10 La2 O9 71.7(3) . .
C20 C22A C21 91.6(10) . .
C19 C22B C21 92.3(9) . .
C33 C30A C32 96.6(10) . .
C31 C30B C32 90.0(7) . .
C38 C37A C36 96.7(12) . .
C39 C37B C36 93.4(9) . .
C48 C49A C50 100.9(11) . .
C51 C49B C48 95.5(9) . .
C2 C3A C4 98.3(10) . .
C1 C3B C4 90.5(8) . .
C98 C97 C99B 116.0(11) . .
C97 C98 C99A 111.8(15) . .
C98 C99A C11 106.1(12) . .
C97 C99B C11 93.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.30(2) .
C1 C3B 1.674(17) .
C2 C3A 1.532(17) .
C4 C5 1.476(15) .
C4 C3A 1.560(15) .
C4 C3B 1.701(12) .
C5 O1 1.216(13) .
C5 O2 1.343(12) .
C6 O3 1.243(12) .
C6 O4 1.283(12) .
C6 C7 1.540(13) .
C6 La1 3.023(10) .
C7 O2 1.444(11) .
C7 C8 1.535(13) .
C8 O7 1.453(11) .
C8 C9 1.533(14) .
C9 O6 1.204(13) .
C9 O5 1.251(13) .
C10 O8 1.189(16) .
C10 O7 1.319(16) .
C10 C11 1.451(18) .
C11 C99A 1.537(19) .
C11 C99B 1.683(12) .
C15 O9 1.44(2) .
C16 O10 1.47(2) .
C17 O11 1.43(2) .
C19 C20 1.361(16) .
C19 C22B 1.645(18) .
C20 C22A 1.62(2) .
C21 C23 1.488(17) .
C21 C22A 1.665(16) .
C21 C22B 1.691(16) .
C23 O14 1.222(15) .
C23 O15 1.310(13) .
C24 O12 1.253(15) .
C24 O13 1.270(14) .
C24 C25 1.519(15) .
C25 O18 1.441(14) .
C25 C26 1.495(14) .
C26 O15 1.447(12) .
C26 C27 1.518(14) .
C27 O17 1.227(14) .
C27 O16 1.276(14) .
C29 O20 1.384(15) .
C31 C33 1.34(2) .
C31 C30B 1.711(16) .
C32 C34 1.451(15) .
C32 C30A 1.611(17) .
C32 C30B 1.735(12) .
C33 C30A 1.548(15) .
C34 O23 1.208(13) .
C34 O24 1.329(12) .
C35 O26 1.267(16) .
C35 O25 1.305(14) .
C35 C36 1.446(18) .
C36 C37A 1.596(19) .
C36 C37B 1.719(17) .
C38 C39 1.32(3) .
C38 C37A 1.57(2) .
C39 C37B 1.701(19) .
C40 O28 1.228(13) .
C40 O27 1.269(12) .
C40 C42 1.534(14) .
C41 O25 1.424(11) .
C41 C42 1.518(13) .
C41 C46 1.535(13) .
C42 O24 1.476(10) .
C44 O30 1.49(2) .
C46 O32 1.231(11) .
C46 O31 1.278(11) .
C47 O33 1.233(18) .
C47 O18 1.357(14) .
C47 C48 1.42(2) .
C48 C49A 1.542(16) .
C48 C49B 1.696(12) .
C50 C51 1.337(17) .
C50 C49A 1.567(15) .
C51 C49B 1.651(16) .
C54 O35 1.38(2) .
C56 O34 1.29(2) .
O3 La1 2.619(7) .
O4 La2 2.554(7) .
O4 La1 2.678(7) .
O5 La2 2.439(7) .
O9 La2 2.569(9) .
O10 La2 2.568(9) .
O11 La2 2.554(9) .
O12 La2 2.492(8) .
O13 La1 2.437(8) .
O16 La2 2.450(8) 1_455
O19 La1 2.606(7) .
O20 La1 2.617(9) .
O27 La1 2.458(7) .
O30 La1 2.560(9) .
O31 La2 2.420(7) 1_455
O32 La1 2.508(6) 1_455
O34 La1 2.543(10) .
La1 O32 2.508(6) 1_655
La2 O31 2.420(7) 1_655
La2 O16 2.450(8) 1_655
C97 C98 1.42(2) .
C97 C99B 1.619(17) .
C98 C99A 1.448(19) .
