#------------------------------------------------------------------------------
#$Date: 2019-08-08 03:20:04 +0300 (Thu, 08 Aug 2019) $
#$Revision: 217458 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/21/1552168.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_1552168
loop_
_publ_author_name
'Xie, Lilia S.'
'Alexandrov, Eugeny V.'
'Skorupskii, Grigorii'
'Proserpio, Davide M.'
'Dincă, Mircea'
_publ_section_title
;
 Diverse π--π stacking motifs modulate electrical conductivity in
 tetrathiafulvalene-based metal--organic frameworks
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03348C
_journal_year                    2019
_chemical_formula_sum            'C28.5 H20 La N O7.5 S3'
_chemical_formula_weight         731.54
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2309r6
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-27 deposited with the CCDC.    2019-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                85.806(15)
_cell_angle_beta                 88.145(16)
_cell_angle_gamma                86.963(13)
_cell_formula_units_Z            4
_cell_length_a                   11.099(7)
_cell_length_b                   14.956(10)
_cell_length_c                   19.810(8)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.4153
_cell_measurement_theta_min      2.3460
_cell_volume                     3274(3)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.1383
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31524
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.367
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_preparation       Semiconducting
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         11165
_refine_ls_number_restraints     1896
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0880P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6235
_reflns_number_total             11165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc03348c4.cif
_cod_data_source_block           LX2_2_8_sq
_cod_original_formula_sum        'C28.50 H20 La N O7.50 S3'
_cod_database_code               1552168
_shelx_shelxl_version_number     2014/7
_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_min   0.982
_shelx_estimated_absorpt_t_max   0.988
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.05056(6) 0.39202(4) 0.06763(3) 0.0329(2) Uani 1 1 d . U . . .
La2 La -0.03208(6) 0.13243(4) 0.02112(2) 0.02750(19) Uani 1 1 d . U . . .
C1 C 0.5604(11) 0.2595(9) 0.5923(5) 0.054(3) Uani 1 1 d . U . . .
C2 C 0.5692(12) 0.2433(9) 0.5267(5) 0.063(3) Uani 1 1 d . U . . .
S1 S 0.6858(3) 0.2536(2) 0.64240(13) 0.0530(9) Uani 1 1 d . U . . .
S2 S 0.4311(3) 0.2943(2) 0.63240(14) 0.0580(9) Uani 1 1 d . U . . .
S3 S 0.7031(3) 0.2132(3) 0.48606(15) 0.0679(11) Uani 1 1 d . U . . .
S4 S 0.4487(3) 0.2556(3) 0.47040(15) 0.0671(10) Uani 1 1 d . U . . .
C3 C 0.6185(10) 0.3123(7) 0.7083(5) 0.042(3) Uani 1 1 d . U . . .
C4 C 0.5006(11) 0.3292(8) 0.7043(5) 0.044(3) Uani 1 1 d . U . . .
C5 C 0.6560(13) 0.2410(9) 0.4033(5) 0.064(3) Uani 1 1 d . U . . .
C6 C 0.5426(14) 0.2608(10) 0.3951(6) 0.072(4) Uani 1 1 d . U . . .
C7 C -0.4969(9) -0.0070(7) 0.4668(4) 0.033(2) Uani 1 1 d . U . . .
S5 S -0.3637(3) -0.0394(2) 0.42449(11) 0.0414(7) Uani 1 1 d . U . . .
S6 S -0.6190(3) 0.0026(2) 0.41340(11) 0.0420(7) Uani 1 1 d . U . . .
C8 C -0.5397(9) -0.0165(7) 0.3375(4) 0.032(2) Uani 1 1 d . U . . .
C9 C -0.4207(9) -0.0326(7) 0.3414(4) 0.033(2) Uani 1 1 d . U . . .
C31 C 0.6940(9) 0.3302(6) 0.7663(4) 0.038(2) Uani 1 1 d D U . . .
C32 C 0.6784(9) 0.4065(6) 0.8023(4) 0.041(3) Uani 1 1 d D U . . .
H32 H 0.6201 0.4521 0.7879 0.049 Uiso 1 1 calc R U . . .
C33 C 0.7454(8) 0.4179(6) 0.8588(4) 0.038(3) Uani 1 1 d D U . . .
H33 H 0.7323 0.4705 0.8828 0.046 Uiso 1 1 calc R U . . .
C34 C 0.8302(8) 0.3532(6) 0.8797(4) 0.028(2) Uani 1 1 d D U . . .
C35 C 0.8492(9) 0.2778(6) 0.8429(4) 0.037(2) Uani 1 1 d D U . . .
H35 H 0.9091 0.2331 0.8568 0.044 Uiso 1 1 calc R U . . .
C36 C 0.7825(8) 0.2664(7) 0.7862(4) 0.035(2) Uani 1 1 d D U . . .
H36 H 0.7978 0.2149 0.7613 0.041 Uiso 1 1 calc R U . . .
C37 C 0.9018(9) 0.3667(6) 0.9400(4) 0.030(2) Uani 1 1 d D U . . .
O38 O 0.9286(7) 0.4435(5) 0.9536(3) 0.046(2) Uani 1 1 d . U . . .
O39 O 0.9337(6) 0.3004(4) 0.9788(3) 0.0321(16) Uani 1 1 d . U . . .
C41 C 0.4232(10) 0.3648(7) 0.7571(5) 0.045(3) Uani 1 1 d D U . . .
C42 C 0.3777(11) 0.4515(8) 0.7501(5) 0.085(5) Uani 1 1 d D U . . .
H42 H 0.3947 0.4879 0.7100 0.102 Uiso 1 1 calc R U . . .
C43 C 0.3064(12) 0.4860(8) 0.8019(5) 0.084(5) Uani 1 1 d D U . . .
H43 H 0.2761 0.5467 0.7969 0.101 Uiso 1 1 calc R U . . .
C44 C 0.2785(11) 0.4352(7) 0.8599(5) 0.055(3) Uani 1 1 d D U . . .
C45 C 0.3289(12) 0.3508(7) 0.8678(6) 0.072(4) Uani 1 1 d D U . . .
H45 H 0.3150 0.3152 0.9087 0.087 Uiso 1 1 calc R U . . .
C46 C 0.4003(12) 0.3164(8) 0.8167(5) 0.066(4) Uani 1 1 d D U . . .
H46 H 0.4347 0.2570 0.8232 0.079 Uiso 1 1 calc R U . . .
C47 C 0.1982(12) 0.4697(8) 0.9151(6) 0.064(4) Uani 1 1 d D U . . .
O48 O 0.1864(9) 0.4194(6) 0.9679(4) 0.081(3) Uani 1 1 d . U . . .
O49 O 0.1524(8) 0.5470(6) 0.9043(4) 0.065(3) Uani 1 1 d . U . . .
C51 C 0.7482(12) 0.2374(8) 0.3501(5) 0.069(3) Uani 1 1 d D U . . .
C52 C 0.7690(11) 0.3094(8) 0.3039(5) 0.082(4) Uani 1 1 d D U . . .
H52 H 0.7348 0.3674 0.3119 0.098 Uiso 1 1 calc R U . . .
C53 C 0.8404(12) 0.2968(8) 0.2456(5) 0.078(4) Uani 1 1 d D U . . .
H53 H 0.8537 0.3458 0.2134 0.094 Uiso 1 1 calc R U . . .
C54 C 0.8912(12) 0.2126(7) 0.2352(5) 0.057(3) Uani 1 1 d D U . . .
C55 C 0.8811(11) 0.1416(7) 0.2837(4) 0.055(3) Uani 1 1 d D U . . .
H55 H 0.9236 0.0857 0.2781 0.066 Uiso 1 1 calc R U . . .
C56 C 0.8068(11) 0.1540(8) 0.3410(5) 0.065(3) Uani 1 1 d D U . . .
H56 H 0.7963 0.1054 0.3740 0.078 Uiso 1 1 calc R U . . .
C57 C 0.9472(12) 0.1947(8) 0.1669(5) 0.053(3) Uani 1 1 d D U . . .
O58 O 0.9648(8) 0.2590(6) 0.1237(4) 0.062(2) Uani 1 1 d . U . . .
O59 O 0.9616(8) 0.1176(5) 0.1530(3) 0.058(2) Uani 1 1 d . U . . .
C61 C 0.4803(13) 0.2747(9) 0.3308(6) 0.083(4) Uani 1 1 d D U . . .
C62 C 0.3829(13) 0.3362(10) 0.3205(7) 0.114(6) Uani 1 1 d D U . . .
H62 H 0.3529 0.3719 0.3557 0.136 Uiso 1 1 calc R U . . .
C63 C 0.3289(14) 0.3442(10) 0.2554(6) 0.107(5) Uani 1 1 d D U . . .
H63 H 0.2629 0.3862 0.2471 0.128 Uiso 1 1 calc R U . . .
C64 C 0.3708(13) 0.2929(10) 0.2056(6) 0.091(4) Uani 1 1 d D U . . .
C65 C 0.4687(15) 0.2321(11) 0.2132(6) 0.116(6) Uani 1 1 d D U . . .
H65 H 0.4977 0.1966 0.1777 0.139 Uiso 1 1 calc R U . . .
C66 C 0.5219(15) 0.2264(11) 0.2761(6) 0.106(5) Uani 1 1 d D U . . .
H66 H 0.5913 0.1870 0.2823 0.127 Uiso 1 1 calc R U . . .
C67 C 0.3087(17) 0.3004(13) 0.1385(7) 0.111(5) Uani 1 1 d D U . . .
O68 O 0.3412(11) 0.2330(8) 0.0891(5) 0.109(4) Uani 1 1 d . U . . .
O69 O 0.2352(9) 0.3603(6) 0.1257(5) 0.084(3) Uani 1 1 d . U . . .
C81 C -0.6113(8) -0.0164(6) 0.2749(4) 0.030(2) Uani 1 1 d D U . . .
C82 C -0.6961(8) 0.0526(6) 0.2608(4) 0.038(3) Uani 1 1 d D U . . .
H82 H -0.7103 0.0990 0.2908 0.045 Uiso 1 1 calc R U . . .
C83 C -0.7603(9) 0.0529(6) 0.2019(4) 0.040(3) Uani 1 1 d D U . . .
H83 H -0.8190 0.1003 0.1922 0.048 Uiso 1 1 calc R U . . .
C84 C -0.7418(8) -0.0133(6) 0.1567(4) 0.033(2) Uani 1 1 d D U . . .
C85 C -0.6586(8) -0.0820(6) 0.1704(4) 0.035(2) Uani 1 1 d D U . . .
H85 H -0.6454 -0.1283 0.1402 0.042 Uiso 1 1 calc R U . . .
C86 C -0.5933(9) -0.0833(6) 0.2292(4) 0.035(2) Uani 1 1 d D U . . .
H86 H -0.5349 -0.1309 0.2387 0.042 Uiso 1 1 calc R U . . .
C87 C -0.8132(9) -0.0123(7) 0.0936(4) 0.036(2) Uani 1 1 d D U . . .
O88 O -0.8514(7) 0.0623(5) 0.0711(3) 0.044(2) Uani 1 1 d . U . . .
O89 O -0.8288(6) -0.0850(5) 0.0663(3) 0.0348(17) Uani 1 1 d . U . . .
C91 C -0.3380(8) -0.0448(6) 0.2834(4) 0.032(2) Uani 1 1 d D U . . .
C92 C -0.3414(8) 0.0129(6) 0.2259(4) 0.032(2) Uani 1 1 d D U . . .
H92 H -0.3974 0.0632 0.2252 0.039 Uiso 1 1 calc R U . . .
C93 C -0.2690(8) 0.0019(6) 0.1699(4) 0.030(2) Uani 1 1 d D U . . .
H93 H -0.2758 0.0438 0.1316 0.036 Uiso 1 1 calc R U . . .
C94 C -0.1864(9) -0.0697(6) 0.1686(4) 0.031(2) Uani 1 1 d D U . . .
C95 C -0.1797(9) -0.1280(6) 0.2267(4) 0.039(3) Uani 1 1 d D U . . .
H95 H -0.1243 -0.1787 0.2269 0.047 Uiso 1 1 calc R U . . .
C96 C -0.2509(9) -0.1147(7) 0.2843(4) 0.039(3) Uani 1 1 d D U . . .
H96 H -0.2400 -0.1534 0.3241 0.047 Uiso 1 1 calc R U . . .
C97 C -0.1124(8) -0.0854(6) 0.1063(4) 0.026(2) Uani 1 1 d D U . . .
O98 O -0.0896(6) -0.0210(4) 0.0635(3) 0.0295(15) Uani 1 1 d . U . . .
O99 O -0.0748(6) -0.1626(4) 0.0968(3) 0.0334(16) Uani 1 1 d . U . . .
O100 O 0.1503(7) 0.2417(5) 0.0223(3) 0.0395(17) Uani 1 1 d D U . . .
H101 H 0.208(6) 0.206(6) 0.032(4) 0.047 Uiso 1 1 d D U . . .
H102 H 0.152(9) 0.257(6) -0.0188(15) 0.047 Uiso 1 1 d D U . . .
O1A O -0.2401(7) 0.1810(5) 0.0554(4) 0.052(2) Uani 1 1 d D U . . .
C2A C -0.2883(14) 0.2528(11) 0.0648(9) 0.063(4) Uani 0.709(13) 1 d D U P A 1
H2A H -0.2608 0.2840 0.1010 0.075 Uiso 0.709(13) 1 calc R U P A 1
N3A N -0.3764(17) 0.2915(15) 0.0286(13) 0.069(5) Uani 0.709(13) 1 d D U P A 1
C4A C -0.4367(18) 0.3780(12) 0.0366(10) 0.074(6) Uani 0.709(13) 1 d D U P A 1
H4A1 H -0.4161 0.4193 -0.0023 0.111 Uiso 0.709(13) 1 calc R U P A 1
H4A2 H -0.4107 0.4018 0.0783 0.111 Uiso 0.709(13) 1 calc R U P A 1
H4A3 H -0.5242 0.3717 0.0392 0.111 Uiso 0.709(13) 1 calc R U P A 1
C5A C -0.420(2) 0.2369(15) -0.0280(11) 0.099(7) Uani 0.709(13) 1 d D U P A 1
H5A1 H -0.4788 0.2735 -0.0550 0.148 Uiso 0.709(13) 1 calc R U P A 1
H5A2 H -0.4567 0.1829 -0.0080 0.148 Uiso 0.709(13) 1 calc R U P A 1
H5A3 H -0.3504 0.2197 -0.0572 0.148 Uiso 0.709(13) 1 calc R U P A 1
C2C C -0.312(3) 0.213(3) 0.0147(16) 0.069(7) Uani 0.291(13) 1 d D U P A 2
H2C H -0.3161 0.1875 -0.0275 0.082 Uiso 0.291(13) 1 calc R U P A 2
N3C N -0.384(4) 0.284(3) 0.027(3) 0.072(9) Uani 0.291(13) 1 d D U P A 2
C4C C -0.464(4) 0.340(3) -0.017(2) 0.091(13) Uani 0.291(13) 1 d D U P A 2
H4C1 H -0.5047 0.3028 -0.0468 0.137 Uiso 0.291(13) 1 calc R U P A 2
H4C2 H -0.4158 0.3834 -0.0450 0.137 Uiso 0.291(13) 1 calc R U P A 2
H4C3 H -0.5236 0.3732 0.0102 0.137 Uiso 0.291(13) 1 calc R U P A 2
C5C C -0.352(4) 0.330(3) 0.091(2) 0.096(13) Uani 0.291(13) 1 d D U P A 2
H5C1 H -0.3532 0.2865 0.1304 0.144 Uiso 0.291(13) 1 calc R U P A 2
H5C2 H -0.4103 0.3801 0.0986 0.144 Uiso 0.291(13) 1 calc R U P A 2
H5C3 H -0.2706 0.3532 0.0849 0.144 Uiso 0.291(13) 1 calc R U P A 2
O1B O 0.0418(11) 0.4465(7) 0.1876(4) 0.101(3) Uani 1 1 d D U . . .
C2B C 0.0060(17) 0.5088(17) 0.2180(10) 0.129(7) Uani 0.754(15) 1 d D U P B 1
H2B H -0.0190 0.5560 0.1859 0.155 Uiso 0.754(15) 1 calc R U P B 1
N3B N -0.0120(19) 0.5371(14) 0.2776(9) 0.132(7) Uani 0.754(15) 1 d D U P B 1
C4B C -0.060(3) 0.6225(18) 0.2975(13) 0.153(10) Uani 0.754(15) 1 d D U P B 1
H4B1 H -0.0621 0.6224 0.3470 0.229 Uiso 0.377(8) 1 calc R U P B 1
H4B2 H -0.0094 0.6700 0.2781 0.229 Uiso 0.377(8) 1 calc R U P B 1
H4B3 H -0.1424 0.6333 0.2810 0.229 Uiso 0.377(8) 1 calc R U P B 1
H4B4 H -0.0805 0.6614 0.2570 0.229 Uiso 0.377(8) 1 calc R U P B 1
H4B5 H -0.1332 0.6138 0.3259 0.229 Uiso 0.377(8) 1 calc R U P B 1
H4B6 H -0.0002 0.6504 0.3231 0.229 Uiso 0.377(8) 1 calc R U P B 1
C5B C 0.027(4) 0.483(2) 0.3336(13) 0.212(13) Uani 0.754(15) 1 d D U P B 1
H5B1 H 0.0067 0.5131 0.3749 0.318 Uiso 0.377(8) 1 calc R U P B 1
H5B2 H -0.0140 0.4258 0.3354 0.318 Uiso 0.377(8) 1 calc R U P B 1
H5B3 H 0.1141 0.4706 0.3297 0.318 Uiso 0.377(8) 1 calc R U P B 1
H5B4 H 0.0645 0.4266 0.3184 0.318 Uiso 0.377(8) 1 calc R U P B 1
H5B5 H 0.0852 0.5138 0.3579 0.318 Uiso 0.377(8) 1 calc R U P B 1
H5B6 H -0.0429 0.4690 0.3637 0.318 Uiso 0.377(8) 1 calc R U P B 1
C2D C 0.047(7) 0.416(4) 0.2455(15) 0.133(10) Uani 0.246(15) 1 d D U P B 2
H2D H 0.0555 0.3526 0.2496 0.160 Uiso 0.246(15) 1 calc R U P B 2
N3D N 0.043(6) 0.451(4) 0.3036(17) 0.145(10) Uani 0.246(15) 1 d D U P B 2
C4D C 0.032(9) 0.406(5) 0.370(2) 0.19(2) Uani 0.246(15) 1 d D U P B 2
H4D1 H 0.0317 0.4496 0.4040 0.280 Uiso 0.123(8) 1 calc R U P B 2
H4D2 H -0.0440 0.3748 0.3733 0.280 Uiso 0.123(8) 1 calc R U P B 2
H4D3 H 0.0998 0.3619 0.3765 0.280 Uiso 0.123(8) 1 calc R U P B 2
H4D4 H 0.0266 0.3412 0.3652 0.280 Uiso 0.123(8) 1 calc R U P B 2
H4D5 H 0.1024 0.4161 0.3959 0.280 Uiso 0.123(8) 1 calc R U P B 2
H4D6 H -0.0414 0.4290 0.3927 0.280 Uiso 0.123(8) 1 calc R U P B 2
C5D C 0.007(8) 0.542(4) 0.305(3) 0.162(16) Uani 0.246(15) 1 d D U P B 2
H5D1 H 0.0081 0.5597 0.3512 0.243 Uiso 0.123(8) 1 calc R U P B 2
H5D2 H 0.0624 0.5777 0.2759 0.243 Uiso 0.123(8) 1 calc R U P B 2
H5D3 H -0.0749 0.5512 0.2876 0.243 Uiso 0.123(8) 1 calc R U P B 2
H5D4 H -0.0110 0.5660 0.2586 0.243 Uiso 0.123(8) 1 calc R U P B 2
H5D5 H -0.0653 0.5481 0.3339 0.243 Uiso 0.123(8) 1 calc R U P B 2
H5D6 H 0.0720 0.5745 0.3221 0.243 Uiso 0.123(8) 1 calc R U P B 2
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'
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'
N N 0.0061 0.0033 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC03348C 2019
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
O69 La1 O58 90.9(3) . 1_455
O69 La1 O49 136.5(3) . 2_566
O58 La1 O49 80.0(3) 1_455 2_566
O69 La1 O48 83.6(4) . 1_554
O58 La1 O48 134.2(3) 1_455 1_554
O49 La1 O48 132.0(3) 2_566 1_554
O69 La1 O38 96.9(3) . 2_666
O58 La1 O38 154.3(3) 1_455 2_666
O49 La1 O38 77.5(3) 2_566 2_666
O48 La1 O38 71.2(3) 1_554 2_666
O69 La1 O1B 67.2(4) . .
O58 La1 O1B 83.3(3) 1_455 .
O49 La1 O1B 69.5(3) 2_566 .
O48 La1 O1B 133.6(4) 1_554 .
O38 La1 O1B 77.3(3) 2_666 .
O69 La1 O100 73.0(3) . .
O58 La1 O100 67.8(2) 1_455 .
O49 La1 O100 137.4(3) 2_566 .
O48 La1 O100 67.1(3) 1_554 .
O38 La1 O100 137.9(2) 2_666 .
O1B La1 O100 129.9(3) . .
O69 La1 O39 132.3(3) . 1_454
O58 La1 O39 69.0(2) 1_455 1_454
O49 La1 O39 83.7(3) 2_566 1_454
O48 La1 O39 81.7(3) 1_554 1_454
O38 La1 O39 120.2(2) 2_666 1_454
O1B La1 O39 144.5(3) . 1_454
O100 La1 O39 59.5(2) . 1_454
O69 La1 O38 151.0(3) . 1_454
O58 La1 O38 109.8(3) 1_455 1_454
O49 La1 O38 69.2(2) 2_566 1_454
O48 La1 O38 67.5(3) 1_554 1_454
O38 La1 O38 73.3(2) 2_666 1_454
O1B La1 O38 133.3(3) . 1_454
O100 La1 O38 95.7(2) . 1_454
O39 La1 O38 46.9(2) 1_454 1_454
O69 La1 C37 147.4(3) . 1_454
O58 La1 C37 89.5(3) 1_455 1_454
O49 La1 C37 75.6(3) 2_566 1_454
O48 La1 C37 73.0(3) 1_554 1_454
O38 La1 C37 96.7(2) 2_666 1_454
O1B La1 C37 145.1(3) . 1_454
O100 La1 C37 77.0(2) . 1_454
O39 La1 C37 23.5(2) 1_454 1_454
O38 La1 C37 23.5(2) 1_454 1_454
O69 La1 La1 129.8(3) . 2_565
O58 La1 La1 139.3(2) 1_455 2_565
O49 La1 La1 68.92(18) 2_566 2_565
O48 La1 La1 63.79(18) 1_554 2_565
O38 La1 La1 38.54(15) 2_666 2_565
O1B La1 La1 108.4(3) . 2_565
O100 La1 La1 120.43(15) . 2_565
O39 La1 La1 81.70(14) 1_454 2_565
O38 La1 La1 34.81(15) 1_454 2_565
C37 La1 La1 58.23(18) 1_454 2_565
O69 La1 La2 100.8(2) . .
O58 La1 La2 41.34(18) 1_455 .
O49 La1 La2 99.7(2) 2_566 .
O48 La1 La2 95.2(2) 1_554 .
O38 La1 La2 156.30(15) 2_666 .
O1B La1 La2 124.3(2) . .
O100 La1 La2 37.88(17) . .
O39 La1 La2 36.70(13) 1_454 .
O38 La1 La2 83.61(15) 1_454 .
C37 La1 La2 60.15(18) 1_454 .
La1 La1 La2 118.24(4) 2_565 .
O88 La2 O1A 139.4(2) 1_655 .
O88 La2 O98 75.1(2) 1_655 .
O1A La2 O98 85.4(2) . .
O88 La2 O89 132.7(2) 1_655 2_455
O1A La2 O89 72.5(2) . 2_455
O98 La2 O89 75.2(2) . 2_455
O88 La2 O39 126.7(2) 1_655 1_454
O1A La2 O39 72.4(2) . 1_454
O98 La2 O39 156.8(2) . 1_454
O89 La2 O39 91.3(2) 2_455 1_454
O88 La2 O59 65.5(3) 1_655 1_455
O1A La2 O59 74.4(3) . 1_455
O98 La2 O59 69.7(2) . 1_455
O89 La2 O59 132.9(2) 2_455 1_455
O39 La2 O59 109.5(2) 1_454 1_455
O88 La2 O99 93.0(2) 1_655 2
O1A La2 O99 127.3(2) . 2
O98 La2 O99 121.72(19) . 2
O89 La2 O99 73.0(2) 2_455 2
O39 La2 O99 69.9(2) 1_454 2
O59 La2 O99 153.5(3) 1_455 2
O88 La2 O100 66.1(2) 1_655 .
O1A La2 O100 121.7(2) . .
O98 La2 O100 141.0(2) . .
O89 La2 O100 136.2(2) 2_455 .
O39 La2 O100 60.7(2) 1_454 .
O59 La2 O100 89.9(2) 1_455 .
O99 La2 O100 66.2(2) 2 .
O88 La2 O98 67.9(2) 1_655 2
O1A La2 O98 140.8(2) . 2
O98 La2 O98 75.6(2) . 2
O89 La2 O98 69.7(2) 2_455 2
O39 La2 O98 117.73(19) 1_454 2
O59 La2 O98 127.2(2) 1_455 2
O99 La2 O98 47.99(19) 2 2
O100 La2 O98 93.2(2) . 2
O88 La2 O58 87.8(2) 1_655 1_455
O1A La2 O58 68.1(3) . 1_455
O98 La2 O58 114.2(2) . 1_455
O89 La2 O58 138.2(2) 2_455 1_455
O39 La2 O58 64.2(2) 1_454 1_455
O59 La2 O58 46.0(2) 1_455 1_455
O99 La2 O58 122.2(2) 2 1_455
O100 La2 O58 61.6(2) . 1_455
O98 La2 O58 151.0(2) 2 1_455
O88 La2 C97 79.7(2) 1_655 2
O1A La2 C97 139.4(2) . 2
O98 La2 C97 99.3(2) . 2
O89 La2 C97 69.9(2) 2_455 2
O39 La2 C97 93.3(2) 1_454 2
O59 La2 C97 145.1(3) 1_455 2
O99 La2 C97 23.5(2) 2 2
O100 La2 C97 78.4(2) . 2
O98 La2 C97 24.5(2) 2 2
O58 La2 C97 139.8(3) 1_455 2
O88 La2 C57 78.0(3) 1_655 1_455
O1A La2 C57 66.7(3) . 1_455
O98 La2 C57 90.4(3) . 1_455
O89 La2 C57 137.7(3) 2_455 1_455
O39 La2 C57 87.2(3) 1_454 1_455
O59 La2 C57 22.4(3) 1_455 1_455
O99 La2 C57 143.4(3) 2 1_455
O100 La2 C57 77.8(3) . 1_455
O98 La2 C57 145.3(3) 2 1_455
O58 La2 C57 24.0(3) 1_455 1_455
C97 La2 C57 152.4(3) 2 1_455
C2 C1 S2 124.3(10) . .
C2 C1 S1 121.7(10) . .
S2 C1 S1 113.9(6) . .
C1 C2 S3 123.5(10) . .
C1 C2 S4 124.8(10) . .
S3 C2 S4 111.7(6) . .
C1 S1 C3 96.4(5) . .
C1 S2 C4 96.1(5) . .
C2 S3 C5 96.9(6) . .
C2 S4 C6 95.2(6) . .
C4 C3 C31 125.9(9) . .
C4 C3 S1 115.3(8) . .
C31 C3 S1 118.4(8) . .
C3 C4 C41 125.2(9) . .
C3 C4 S2 116.8(8) . .
C41 C4 S2 117.7(8) . .
C6 C5 C51 125.9(11) . .
C6 C5 S3 117.5(10) . .
C51 C5 S3 116.6(10) . .
C5 C6 C61 127.1(12) . .
C5 C6 S4 115.9(9) . .
C61 C6 S4 116.4(11) . .
C7 C7 S5 123.2(11) 2_456 .
C7 C7 S6 124.9(11) 2_456 .
S5 C7 S6 111.9(5) . .
C7 S5 C9 97.6(4) . .
C7 S6 C8 98.0(4) . .
C9 C8 C81 125.9(8) . .
C9 C8 S6 116.6(7) . .
C81 C8 S6 117.5(7) . .
C8 C9 C91 124.9(8) . .
C8 C9 S5 115.4(7) . .
C91 C9 S5 119.7(7) . .
C36 C31 C32 118.3(8) . .
C36 C31 C3 118.1(8) . .
C32 C31 C3 123.6(8) . .
C31 C32 C33 121.9(8) . .
C31 C32 H32 119.1 . .
C33 C32 H32 119.1 . .
C34 C33 C32 119.6(8) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C35 119.0(8) . .
C33 C34 C37 119.0(7) . .
C35 C34 C37 122.0(7) . .
C36 C35 C34 121.5(8) . .
C36 C35 H35 119.3 . .
C34 C35 H35 119.3 . .
C31 C36 C35 119.7(8) . .
C31 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
O38 C37 O39 119.3(8) . .
O38 C37 C34 121.2(8) . .
O39 C37 C34 119.6(8) . .
O38 C37 La1 59.7(4) . 1_656
O39 C37 La1 59.6(4) . 1_656
C34 C37 La1 179.0(7) . 1_656
C37 O38 La1 156.1(6) . 2_666
C37 O38 La1 96.8(5) . 1_656
La1 O38 La1 106.7(2) 2_666 1_656
C37 O39 La2 158.0(6) . 1_656
C37 O39 La1 97.0(5) . 1_656
La2 O39 La1 104.8(2) 1_656 1_656
C46 C41 C42 117.9(9) . .
C46 C41 C4 121.9(9) . .
C42 C41 C4 120.0(9) . .
C41 C42 C43 119.7(10) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C44 C43 C42 121.8(10) . .
C44 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
C45 C44 C43 118.0(9) . .
C45 C44 C47 119.1(9) . .
C43 C44 C47 122.8(9) . .
C44 C45 C46 120.2(9) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C41 C46 C45 122.2(10) . .
C41 C46 H46 118.9 . .
C45 C46 H46 118.9 . .
O49 C47 O48 126.7(10) . .
O49 C47 C44 116.2(9) . .
O48 C47 C44 117.1(10) . .
C47 O48 La1 142.1(7) . 1_556
C47 O49 La1 130.0(8) . 2_566
C52 C51 C56 119.8(10) . .
C52 C51 C5 122.7(10) . .
C56 C51 C5 117.1(11) . .
C51 C52 C53 120.0(10) . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C54 C53 C52 119.5(10) . .
C54 C53 H53 120.3 . .
C52 C53 H53 120.3 . .
C53 C54 C55 121.4(9) . .
C53 C54 C57 119.3(9) . .
C55 C54 C57 118.9(9) . .
C54 C55 C56 118.7(10) . .
C54 C55 H55 120.7 . .
C56 C55 H55 120.7 . .
C51 C56 C55 120.3(10) . .
C51 C56 H56 119.9 . .
C55 C56 H56 119.9 . .
O59 C57 O58 121.7(9) . .
O59 C57 C54 117.8(10) . .
O58 C57 C54 120.0(10) . .
O59 C57 La2 55.2(5) . 1_655
O58 C57 La2 68.1(5) . 1_655
C54 C57 La2 158.7(9) . 1_655
C57 O58 La1 160.5(9) . 1_655
C57 O58 La2 87.9(6) . 1_655
La1 O58 La2 104.7(3) 1_655 1_655
C57 O59 La2 102.4(7) . 1_655
C62 C61 C66 117.8(11) . .
C62 C61 C6 123.0(12) . .
C66 C61 C6 119.1(12) . .
C61 C62 C63 118.2(12) . .
C61 C62 H62 120.9 . .
C63 C62 H62 120.9 . .
C64 C63 C62 120.9(12) . .
C64 C63 H63 119.6 . .
C62 C63 H63 119.6 . .
C63 C64 C65 122.9(11) . .
C63 C64 C67 119.4(12) . .
C65 C64 C67 117.7(12) . .
C64 C65 C66 115.7(12) . .
C64 C65 H65 122.1 . .
C66 C65 H65 122.1 . .
C65 C66 C61 124.4(12) . .
C65 C66 H66 117.8 . .
C61 C66 H66 117.8 . .
O69 C67 O68 120.9(11) . .
O69 C67 C64 120.4(14) . .
O68 C67 C64 118.7(12) . .
C67 O69 La1 141.3(10) . .
C82 C81 C86 118.8(7) . .
C82 C81 C8 119.1(7) . .
C86 C81 C8 122.1(7) . .
C81 C82 C83 118.6(8) . .
C81 C82 H82 120.7 . .
C83 C82 H82 120.7 . .
C82 C83 C84 122.4(8) . .
C82 C83 H83 118.8 . .
C84 C83 H83 118.8 . .
C85 C84 C83 119.4(8) . .
C85 C84 C87 119.0(7) . .
C83 C84 C87 121.5(8) . .
C84 C85 C86 118.9(8) . .
C84 C85 H85 120.5 . .
C86 C85 H85 120.5 . .
C85 C86 C81 121.9(8) . .
C85 C86 H86 119.1 . .
C81 C86 H86 119.1 . .
O88 C87 O89 124.4(8) . .
O88 C87 C84 115.3(9) . .
O89 C87 C84 120.2(8) . .
C87 O88 La2 139.0(7) . 1_455
C87 O89 La2 135.1(6) . 2_455
C92 C91 C96 116.8(8) . .
C92 C91 C9 122.0(8) . .
C96 C91 C9 121.2(8) . .
C93 C92 C91 123.8(8) . .
C93 C92 H92 118.1 . .
C91 C92 H92 118.1 . .
C92 C93 C94 120.2(8) . .
C92 C93 H93 119.9 . .
C94 C93 H93 119.9 . .
C93 C94 C95 117.1(7) . .
C93 C94 C97 120.5(7) . .
C95 C94 C97 122.3(7) . .
C96 C95 C94 122.4(8) . .
C96 C95 H95 118.8 . .
C94 C95 H95 118.8 . .
C91 C96 C95 119.6(8) . .
C91 C96 H96 120.2 . .
C95 C96 H96 120.2 . .
O99 C97 O98 120.7(8) . .
O99 C97 C94 118.6(8) . .
O98 C97 C94 120.7(8) . .
O99 C97 La2 57.5(4) . 2
O98 C97 La2 63.3(4) . 2
C94 C97 La2 175.5(7) . 2
C97 O98 La2 157.8(5) . .
C97 O98 La2 92.3(5) . 2
La2 O98 La2 104.4(2) . 2
C97 O99 La2 99.0(5) . 2
La1 O100 La2 104.5(2) . .
La1 O100 H101 138(7) . .
La2 O100 H101 102(8) . .
La1 O100 H102 99(6) . .
La2 O100 H102 97(8) . .
H101 O100 H102 110(5) . .
C2A O1A La2 133.1(9) . .
C2C O1A La2 121.7(18) . .
O1A C2A N3A 125(2) . .
O1A C2A H2A 117.7 . .
N3A C2A H2A 117.7 . .
C2A N3A C4A 127(3) . .
C2A N3A C5A 116(2) . .
C4A N3A C5A 117.1(19) . .
N3A C4A H4A1 109.5 . .
N3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
N3A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
N3A C5A H5A1 109.5 . .
N3A C5A H5A2 109.5 . .
H5A1 C5A H5A2 109.5 . .
N3A C5A H5A3 109.5 . .
H5A1 C5A H5A3 109.5 . .
H5A2 C5A H5A3 109.5 . .
O1A C2C N3C 122(3) . .
O1A C2C H2C 118.9 . .
N3C C2C H2C 118.9 . .
C2C N3C C4C 131(4) . .
C2C N3C C5C 113(3) . .
C4C N3C C5C 113(3) . .
N3C C4C H4C1 109.5 . .
N3C C4C H4C2 109.5 . .
H4C1 C4C H4C2 109.5 . .
N3C C4C H4C3 109.5 . .
H4C1 C4C H4C3 109.5 . .
H4C2 C4C H4C3 109.5 . .
N3C C5C H5C1 109.5 . .
N3C C5C H5C2 109.5 . .
H5C1 C5C H5C2 109.5 . .
N3C C5C H5C3 109.5 . .
H5C1 C5C H5C3 109.5 . .
H5C2 C5C H5C3 109.5 . .
C2B O1B La1 141.0(14) . .
C2D O1B La1 140(3) . .
O1B C2B N3B 144(3) . .
O1B C2B H2B 107.9 . .
N3B C2B H2B 107.9 . .
C2B N3B C5B 119(2) . .
C2B N3B C4B 130(2) . .
C5B N3B C4B 110.9(18) . .
N3B C4B H4B1 109.5 . .
N3B C4B H4B2 109.5 . .
H4B1 C4B H4B2 109.5 . .
N3B C4B H4B3 109.5 . .
H4B1 C4B H4B3 109.5 . .
H4B2 C4B H4B3 109.5 . .
N3B C4B H4B4 109.5 . .
H4B1 C4B H4B4 141.1 . .
H4B2 C4B H4B4 56.3 . .
H4B3 C4B H4B4 56.3 . .
N3B C4B H4B5 109.5 . .
H4B1 C4B H4B5 56.3 . .
H4B2 C4B H4B5 141.1 . .
H4B3 C4B H4B5 56.3 . .
H4B4 C4B H4B5 109.5 . .
N3B C4B H4B6 109.5 . .
H4B1 C4B H4B6 56.3 . .
H4B2 C4B H4B6 56.3 . .
H4B3 C4B H4B6 141.1 . .
H4B4 C4B H4B6 109.5 . .
H4B5 C4B H4B6 109.5 . .
N3B C5B H5B1 109.5 . .
N3B C5B H5B2 109.5 . .
H5B1 C5B H5B2 109.5 . .
N3B C5B H5B3 109.5 . .
H5B1 C5B H5B3 109.5 . .
H5B2 C5B H5B3 109.5 . .
N3B C5B H5B4 109.5 . .
H5B1 C5B H5B4 141.1 . .
H5B2 C5B H5B4 56.3 . .
H5B3 C5B H5B4 56.3 . .
N3B C5B H5B5 109.5 . .
H5B1 C5B H5B5 56.3 . .
H5B2 C5B H5B5 141.1 . .
H5B3 C5B H5B5 56.3 . .
H5B4 C5B H5B5 109.5 . .
N3B C5B H5B6 109.5 . .
H5B1 C5B H5B6 56.3 . .
H5B2 C5B H5B6 56.3 . .
H5B3 C5B H5B6 141.1 . .
H5B4 C5B H5B6 109.5 . .
H5B5 C5B H5B6 109.5 . .
O1B C2D N3D 134(4) . .
O1B C2D H2D 112.8 . .
N3D C2D H2D 112.8 . .
C2D N3D C5D 117(3) . .
C2D N3D C4D 128(4) . .
C5D N3D C4D 111(3) . .
N3D C4D H4D1 109.5 . .
N3D C4D H4D2 109.5 . .
H4D1 C4D H4D2 109.5 . .
N3D C4D H4D3 109.5 . .
H4D1 C4D H4D3 109.5 . .
H4D2 C4D H4D3 109.5 . .
N3D C4D H4D4 109.5 . .
H4D1 C4D H4D4 141.1 . .
H4D2 C4D H4D4 56.3 . .
H4D3 C4D H4D4 56.3 . .
N3D C4D H4D5 109.5 . .
H4D1 C4D H4D5 56.3 . .
H4D2 C4D H4D5 141.1 . .
H4D3 C4D H4D5 56.3 . .
H4D4 C4D H4D5 109.5 . .
N3D C4D H4D6 109.5 . .
H4D1 C4D H4D6 56.3 . .
H4D2 C4D H4D6 56.3 . .
H4D3 C4D H4D6 141.1 . .
H4D4 C4D H4D6 109.5 . .
H4D5 C4D H4D6 109.5 . .
N3D C5D H5D1 109.5 . .
N3D C5D H5D2 109.5 . .
H5D1 C5D H5D2 109.5 . .
N3D C5D H5D3 109.5 . .
H5D1 C5D H5D3 109.5 . .
H5D2 C5D H5D3 109.5 . .
N3D C5D H5D4 109.5 . .
H5D1 C5D H5D4 141.1 . .
H5D2 C5D H5D4 56.3 . .
H5D3 C5D H5D4 56.3 . .
N3D C5D H5D5 109.5 . .
H5D1 C5D H5D5 56.3 . .
H5D2 C5D H5D5 141.1 . .
H5D3 C5D H5D5 56.3 . .
H5D4 C5D H5D5 109.5 . .
N3D C5D H5D6 109.5 . .
H5D1 C5D H5D6 56.3 . .
H5D2 C5D H5D6 56.3 . .
H5D3 C5D H5D6 141.1 . .
H5D4 C5D H5D6 109.5 . .
H5D5 C5D H5D6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O69 2.390(9) .
La1 O58 2.430(9) 1_455
La1 O49 2.447(8) 2_566
La1 O48 2.469(8) 1_554
La1 O38 2.486(7) 2_666
La1 O1B 2.565(8) .
La1 O100 2.656(7) .
La1 O39 2.710(6) 1_454
La1 O38 2.714(6) 1_454
La1 C37 3.121(8) 1_454
La1 La1 4.173(2) 2_565
La1 La2 4.209(3) .
La2 O88 2.421(7) 1_655
La2 O1A 2.473(7) .
La2 O98 2.493(7) .
La2 O89 2.520(6) 2_455
La2 O39 2.602(6) 1_454
La2 O59 2.604(7) 1_455
La2 O99 2.606(6) 2
La2 O100 2.669(8) .
La2 O98 2.727(6) 2
La2 O58 2.875(8) 1_455
La2 C97 3.052(8) 2
La2 C57 3.097(10) 1_455
C1 C2 1.339(14) .
C1 S2 1.694(13) .
C1 S1 1.730(12) .
C2 S3 1.721(13) .
C2 S4 1.762(12) .
S1 C3 1.751(10) .
S2 C4 1.766(11) .
S3 C5 1.751(11) .
S4 C6 1.791(14) .
C3 C4 1.324(15) .
C3 C31 1.493(13) .
C4 C41 1.446(13) .
C5 C6 1.291(18) .
C5 C51 1.448(16) .
C6 C61 1.466(16) .
C7 C7 1.347(16) 2_456
C7 S5 1.739(10) .
C7 S6 1.740(10) .
S5 C9 1.777(9) .
S6 C8 1.752(9) .
C8 C9 1.334(13) .
C8 C81 1.494(11) .
C9 C91 1.463(12) .
C31 C36 1.378(10) .
C31 C32 1.389(10) .
C32 C33 1.391(10) .
C32 H32 0.9500 .
C33 C34 1.364(10) .
C33 H33 0.9500 .
C34 C35 1.391(9) .
C34 C37 1.487(10) .
C35 C36 1.391(10) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 O38 1.252(11) .
C37 O39 1.253(10) .
C37 La1 3.121(8) 1_656
O38 La1 2.486(7) 2_666
O38 La1 2.714(6) 1_656
O39 La2 2.602(6) 1_656
O39 La1 2.710(6) 1_656
C41 C46 1.363(11) .
C41 C42 1.365(11) .
C42 C43 1.389(11) .
C42 H42 0.9500 .
C43 C44 1.366(10) .
C43 H43 0.9500 .
C44 C45 1.354(10) .
C44 C47 1.492(11) .
C45 C46 1.378(11) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 O49 1.245(12) .
C47 O48 1.251(13) .
O48 La1 2.469(8) 1_556
O49 La1 2.447(8) 2_566
C51 C52 1.385(11) .
C51 C56 1.396(11) .
C52 C53 1.398(11) .
C52 H52 0.9500 .
C53 C54 1.380(11) .
C53 H53 0.9500 .
C54 C55 1.385(10) .
C54 C57 1.506(11) .
C55 C56 1.400(11) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 O59 1.206(12) .
C57 O58 1.260(12) .
C57 La2 3.097(10) 1_655
O58 La1 2.430(9) 1_655
O58 La2 2.875(8) 1_655
O59 La2 2.604(7) 1_655
C61 C62 1.392(12) .
C61 C66 1.398(12) .
C62 C63 1.435(12) .
C62 H62 0.9500 .
C63 C64 1.349(12) .
C63 H63 0.9500 .
C64 C65 1.384(12) .
C64 C67 1.512(12) .
C65 C66 1.391(12) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 O69 1.198(16) .
C67 O68 1.479(19) .
C81 C82 1.380(10) .
C81 C86 1.399(9) .
C82 C83 1.386(10) .
C82 H82 0.9500 .
C83 C84 1.386(9) .
C83 H83 0.9500 .
C84 C85 1.363(10) .
C84 C87 1.501(10) .
C85 C86 1.391(9) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 O88 1.228(11) .
C87 O89 1.273(11) .
O88 La2 2.421(7) 1_455
O89 La2 2.520(6) 2_455
C91 C92 1.379(9) .
C91 C96 1.386(10) .
C92 C93 1.363(9) .
C92 H92 0.9500 .
C93 C94 1.373(9) .
C93 H93 0.9500 .
C94 C95 1.393(9) .
C94 C97 1.488(10) .
C95 C96 1.388(10) .
C95 H95 0.9500 .
C96 H96 0.9500 .
C97 O99 1.232(10) .
C97 O98 1.266(10) .
C97 La2 3.052(8) 2
O98 La2 2.727(6) 2
O99 La2 2.606(6) 2
O100 H101 0.84(2) .
O100 H102 0.83(2) .
O1A C2A 1.198(16) .
O1A C2C 1.21(2) .
C2A N3A 1.32(2) .
C2A H2A 0.9500 .
N3A C4A 1.44(2) .
N3A C5A 1.54(4) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5A H5A1 0.9800 .
C5A H5A2 0.9800 .
C5A H5A3 0.9800 .
C2C N3C 1.33(3) .
C2C H2C 0.9500 .
N3C C4C 1.45(3) .
N3C C5C 1.55(5) .
C4C H4C1 0.9800 .
C4C H4C2 0.9800 .
C4C H4C3 0.9800 .
C5C H5C1 0.9800 .
C5C H5C2 0.9800 .
C5C H5C3 0.9800 .
O1B C2B 1.19(2) .
O1B C2D 1.20(3) .
C2B N3B 1.29(2) .
C2B H2B 0.9500 .
N3B C5B 1.39(3) .
N3B C4B 1.43(3) .
C4B H4B1 0.9800 .
C4B H4B2 0.9800 .
C4B H4B3 0.9800 .
C4B H4B4 0.9800 .
C4B H4B5 0.9800 .
C4B H4B6 0.9800 .
C5B H5B1 0.9800 .
C5B H5B2 0.9800 .
C5B H5B3 0.9800 .
C5B H5B4 0.9800 .
C5B H5B5 0.9800 .
C5B H5B6 0.9800 .
C2D N3D 1.29(3) .
C2D H2D 0.9500 .
N3D C5D 1.39(3) .
N3D C4D 1.43(3) .
C4D H4D1 0.9800 .
C4D H4D2 0.9800 .
C4D H4D3 0.9800 .
C4D H4D4 0.9800 .
C4D H4D5 0.9800 .
C4D H4D6 0.9800 .
C5D H5D1 0.9800 .
C5D H5D2 0.9800 .
C5D H5D3 0.9800 .
C5D H5D4 0.9800 .
C5D H5D5 0.9800 .
C5D H5D6 0.9800 .
