# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LX5_72_ab_sq_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2309p4
_database_code_depnum_ccdc_archive 'CCDC 1936715'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC03348C 2019
loop_
_audit_author_name
_audit_author_address
'Lilia Xie'
;MIT
United States of America
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19.46 H9.44 La0.57 O5.49 S2.29'
_chemical_formula_weight         483.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   28.140(3)
_cell_length_b                   40.411(3)
_cell_length_c                   83.201(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     94614(16)
_cell_formula_units_Z            112
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    477
_cell_measurement_theta_min      39.2747
_cell_measurement_theta_max      69.1092

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_F_000             26778
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    7.142
_shelx_estimated_absorpt_T_min   0.424
_shelx_estimated_absorpt_T_max   0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3832
_exptl_absorpt_correction_T_max  0.5589
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            142202
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_theta_min         1.062
_diffrn_reflns_theta_max         58.930
_diffrn_reflns_theta_full        58.930
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             32569
_reflns_number_gt                20979
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32569
_refine_ls_number_parameters     2336
_refine_ls_number_restraints     6489
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.1142
_refine_ls_wR_factor_ref         0.3654
_refine_ls_wR_factor_gt          0.3327
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT308_LX5_72_ab_sq_sq     
;
PROBLEM: Single Bonded Metal Atom in Structure (Unusual) La6 Check
RESPONSE: La6 and La6A are 8-coordinate. We attribute the relatively long La-O bonds to disorder of the components.
;
_vrf_PLAT430_LX5_72_ab_sq_sq     
;
PROBLEM: Short Inter D...A Contact O60 ..O61A . 2.09 Ang.
RESPONSE: These atoms reside in different PARTs and therefore should not interact.
;
_vrf_PLAT934_LX5_72_ab_sq_sq     
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 11 Check
RESPONSE: Most of these disagreeable reflections are observed with higher intensity than calculated, but no satisfactory twin law was found. We attribute these discrepancies to the high amount of disorder and large unit cell. Since omitting these reflections caused the quality of the model to suffer, we kept this data.
;
# end Validation Reply Form

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 0.68229(5) 1.27697(4) 0.25078(2) 0.0823(4) Uani 0.6757(15) 1 d . U P A 1
La1A La 0.68863(10) 1.31551(7) 0.24896(3) 0.0823(4) Uani 0.3243(15) 1 d D U P A
2
O11A O 0.6266(11) 1.3603(7) 0.2428(3) 0.105(8) Uani 0.3243(15) 1 d D U P A 2
O12A O 0.6935(12) 1.2523(5) 0.2565(4) 0.105(8) Uani 0.3243(15) 1 d D U P A 2
La2 La 0.78514(5) 1.15336(4) 0.0000 0.0991(5) Uani 1 2 d S TU P . .
La3 La 0.62170(13) 1.27608(10) 0.0000 0.0965(6) Uani 0.345(2) 2 d DS TU P A 3
O31 O 0.5553(9) 1.3195(7) 0.0000 0.096(13) Uani 0.345(2) 2 d DS TU P A 3
La3B La 0.63571(7) 1.25028(5) 0.0000 0.0965(6) Uani 0.655(2) 2 d DS TU P A 4
O31B O 0.6284(7) 1.1925(6) 0.0078(2) 0.138(7) Uani 0.655(2) 1 d . U P A 4
La4 La 0.80906(3) 0.98894(2) 0.12749(2) 0.0726(3) Uani 1 1 d . U . . .
La5 La 0.5000 1.28621(7) 0.2500 0.0987(10) Uani 0.498(4) 2 d S TU P B 1
O51 O 0.4735(9) 1.3348(6) 0.2660(3) 0.111(7) Uani 0.498(4) 1 d . U P B 1
La5A La 0.5000 1.32709(16) 0.2500 0.0987(10) Uani 0.230(3) 2 d S TU P C 2
O51A O 0.434(2) 1.3530(12) 0.2688(7) 0.123(14) Uani 0.230(3) 1 d . U P C 2
O52A O 0.535(2) 1.3769(14) 0.2654(6) 0.128(15) Uani 0.230(3) 1 d . U P C 2
La5B La 0.5000 1.23185(18) 0.2500 0.0987(10) Uani 0.209(3) 2 d DS TU P B 3
O51B O 0.419(2) 1.229(3) 0.2349(14) 0.26(5) Uiso 0.209(3) 1 d D . P B 3
O52B O 0.483(4) 1.189(2) 0.2270(9) 0.23(5) Uani 0.209(3) 1 d D U P B 3
La6 La 0.9862(3) 1.49974(19) 0.08265(10) 0.1009(10) Uani 0.1383(18) 1 d D U P D
-1
O61 O 0.964(3) 1.493(2) 0.0528(4) 0.11(2) Uiso 0.1383(18) 1 d D U P D -1
La6A La 0.96092(12) 1.49788(6) 0.07230(4) 0.1009(10) Uani 0.3617(18) 1 d D U P
D -2
O61A O 1.0148(12) 1.4893(8) 0.0972(3) 0.124(9) Uani 0.3617(18) 1 d D U P D -2
O21 O 0.7793(6) 1.2132(5) 0.0108(2) 0.177(5) Uani 1 1 d . U . . .
O22 O 0.7305(5) 1.1030(4) 0.0000 0.100(4) Uani 1 2 d S TU P E .
O41 O 0.8803(4) 0.9539(2) 0.11689(14) 0.107(3) Uani 1 1 d . U . . .
O60 O 0.9112(8) 1.5099(6) 0.0988(3) 0.143(8) Uani 0.5 1 d D U P . .
S1_1 S 0.61060(9) 1.17501(6) 0.12244(3) 0.0509(6) Uani 1 1 d . U . . .
C1_1 C 0.6148(3) 1.2170(2) 0.11792(12) 0.043(2) Uani 1 1 d . U . . .
S2_1 S 0.62673(8) 1.22510(5) 0.09760(3) 0.0462(6) Uani 1 1 d . U . . .
C2_1 C 0.6068(3) 1.2407(2) 0.12878(12) 0.046(2) Uani 1 1 d . U . . .
S3_1 S 0.58955(9) 1.23063(6) 0.14845(3) 0.0498(6) Uani 1 1 d . U . . .
C3_1 C 0.6410(3) 1.1619(2) 0.10504(12) 0.045(2) Uani 1 1 d . U . . .
S4_1 S 0.61342(9) 1.28345(6) 0.12566(3) 0.0538(7) Uani 1 1 d . U . . .
C4_1 C 0.6469(3) 1.1843(2) 0.09325(12) 0.0427(19) Uani 1 1 d . U . . .
C5_1 C 0.5998(4) 1.2703(2) 0.15632(13) 0.049(2) Uani 1 1 d . U . . .
C6_1 C 0.6107(3) 1.2941(2) 0.14601(13) 0.049(2) Uani 1 1 d . U . . .
C31_1 C 0.6549(3) 1.1264(2) 0.10514(11) 0.054(2) Uani 1 1 d D U . . .
C32_1 C 0.6755(3) 1.1124(2) 0.11854(13) 0.062(3) Uani 1 1 d D U . . .
H32_1 H 0.6769 1.1249 0.1282 0.075 Uiso 1 1 calc R U . . .
C33_1 C 0.6940(4) 1.0811(2) 0.11844(13) 0.066(3) Uani 1 1 d D U . . .
H33_1 H 0.7084 1.0723 0.1278 0.079 Uiso 1 1 calc R U . . .
C34_1 C 0.6915(4) 1.0623(2) 0.10463(13) 0.070(3) Uani 1 1 d D U . . .
C35_1 C 0.6687(4) 1.0750(2) 0.09132(13) 0.060(3) Uani 1 1 d D U . . .
H35_1 H 0.6653 1.0617 0.0820 0.072 Uiso 1 1 calc R U . . .
C36_1 C 0.6507(4) 1.1067(2) 0.09131(13) 0.061(3) Uani 1 1 d D U . . .
H36_1 H 0.6355 1.1152 0.0820 0.073 Uiso 1 1 calc R U . . .
C37_1 C 0.7137(5) 1.0288(2) 0.10434(15) 0.083(3) Uani 1 1 d D U . . .
O38_1 O 0.7358(4) 1.0190(2) 0.11631(12) 0.093(3) Uani 1 1 d D U . . .
O39_1 O 0.7078(4) 1.0121(2) 0.09163(13) 0.105(3) Uani 1 1 d D U . . .
C41_1 C 0.6672(4) 1.1796(3) 0.07726(12) 0.061(2) Uani 1 1 d D U . . .
C42_1 C 0.6440(4) 1.1921(3) 0.06389(12) 0.073(3) Uani 1 1 d D U . . .
H42_1 H 0.6159 1.2049 0.0649 0.088 Uiso 1 1 calc R U . . .
C43_1 C 0.6634(5) 1.1848(4) 0.04900(15) 0.098(4) Uani 1 1 d D U . . .
H43_1 H 0.6473 1.1923 0.0396 0.118 Uiso 1 1 calc R U . . .
C44_1 C 0.7052(4) 1.1673(4) 0.04710(14) 0.093(3) Uani 1 1 d D U . . .
C45_1 C 0.7266(4) 1.1551(4) 0.06057(14) 0.088(3) Uani 1 1 d D U . . .
H45_1 H 0.7541 1.1416 0.0596 0.106 Uiso 1 1 calc R U . . .
C46_1 C 0.7092(4) 1.1623(3) 0.07518(14) 0.069(3) Uani 1 1 d D U . . .
H46_1 H 0.7263 1.1552 0.0844 0.082 Uiso 1 1 calc R U . . .
C47_1 C 0.7246(5) 1.1563(4) 0.03116(15) 0.109(4) Uani 1 1 d D U . . .
O48_1 O 0.7133(5) 1.1724(4) 0.01912(13) 0.142(4) Uani 1 1 d D U . . .
O49_1 O 0.7628(4) 1.1402(3) 0.03013(13) 0.108(3) Uani 1 1 d D U . . .
C51_1 C 0.5952(4) 1.2726(2) 0.17435(12) 0.060(2) Uani 1 1 d D U . . .
C52_1 C 0.5635(4) 1.2521(3) 0.18222(13) 0.071(3) Uani 1 1 d D U . . .
H52_1 H 0.5439 1.2373 0.1764 0.085 Uiso 1 1 calc R U . . .
C53_1 C 0.5610(5) 1.2536(3) 0.19867(13) 0.090(4) Uani 1 1 d D U . . .
H53_1 H 0.5395 1.2395 0.2042 0.108 Uiso 1 1 calc R U . . .
C54_1 C 0.5889(5) 1.2751(3) 0.20736(14) 0.093(3) Uani 1 1 d D U . . .
C55_1 C 0.6202(5) 1.2954(4) 0.19972(14) 0.096(4) Uani 1 1 d D U . . .
H55_1 H 0.6396 1.3103 0.2057 0.116 Uiso 1 1 calc R U . . .
C56_1 C 0.6232(5) 1.2939(3) 0.18322(14) 0.081(3) Uani 1 1 d D U . . .
H56_1 H 0.6450 1.3079 0.1778 0.097 Uiso 1 1 calc R U . . .
C57_1 C 0.5880(7) 1.2760(6) 0.22529(16) 0.133(5) Uani 1 1 d D U . . .
O58_1 O 0.5548(6) 1.2612(5) 0.23135(16) 0.179(5) Uani 1 1 d D U . . .
O59_1 O 0.6199(4) 1.2882(3) 0.23330(13) 0.120(3) Uani 1 1 d D U . . .
C61_1 C 0.6181(3) 1.3301(2) 0.14945(13) 0.054(2) Uani 1 1 d D U . . .
C62_1 C 0.6588(4) 1.3467(2) 0.14449(16) 0.070(3) Uani 1 1 d D U . . .
H62_1 H 0.6837 1.3346 0.1395 0.084 Uiso 1 1 calc R U . . .
C63_1 C 0.6637(4) 1.3799(2) 0.14670(16) 0.070(3) Uani 1 1 d D U . . .
H63_1 H 0.6920 1.3905 0.1433 0.083 Uiso 1 1 calc R U . . .
C64_1 C 0.6288(3) 1.3982(2) 0.15372(14) 0.060(3) Uani 1 1 d D U . . .
C65_1 C 0.5884(4) 1.3822(2) 0.15915(14) 0.059(3) Uani 1 1 d D U . . .
H65_1 H 0.5642 1.3944 0.1645 0.071 Uiso 1 1 calc R U . . .
C66_1 C 0.5832(4) 1.3487(2) 0.15687(13) 0.056(2) Uani 1 1 d D U . . .
H66_1 H 0.5550 1.3381 0.1605 0.067 Uiso 1 1 calc R U . . .
C67_1 C 0.6332(4) 1.4348(2) 0.15563(15) 0.068(3) Uani 1 1 d D U . . .
O68_1 O 0.6675(3) 1.44853(18) 0.14908(13) 0.087(3) Uani 1 1 d D U . . .
O69_1 O 0.6019(3) 1.44938(19) 0.16361(11) 0.073(2) Uani 1 1 d D U . . .
S1_2 S 0.7537(2) 1.23273(14) 0.10189(8) 0.0460(14) Uani 0.663(7) 1 d . U P A 1
C1_2 C 0.7437(5) 1.2459(4) 0.1218(2) 0.041(3) Uani 0.663(7) 1 d . U P A 1
S2_2 S 0.74606(17) 1.28967(9) 0.12358(7) 0.0470(12) Uani 0.663(7) 1 d . U P A 1
C2_2 C 0.7350(6) 1.2274(4) 0.1339(2) 0.043(3) Uani 0.663(7) 1 d . U P A 1
S3_2 S 0.7369(3) 1.18361(15) 0.13169(8) 0.0496(16) Uani 0.663(7) 1 d . U P A 1
C3_2 C 0.7430(6) 1.2721(3) 0.0931(2) 0.046(3) Uani 0.663(7) 1 d . U P A 1
S4_2 S 0.7222(2) 1.24035(13) 0.15334(8) 0.0511(14) Uani 0.663(7) 1 d . U P A 1
C4_2 C 0.7407(8) 1.2984(4) 0.1039(3) 0.058(4) Uani 0.663(7) 1 d . U P A 1
C5_2 C 0.7331(8) 1.1748(5) 0.1524(2) 0.057(4) Uani 0.663(7) 1 d . U P A 1
C6_2 C 0.7251(8) 1.2000(5) 0.1621(3) 0.054(4) Uani 0.663(7) 1 d . U P A 1
S1A_2 S 0.7596(5) 1.2337(3) 0.09456(17) 0.050(3) Uani 0.346(7) 1 d . U P A 2
C1A_2 C 0.7438(11) 1.2470(8) 0.1131(5) 0.045(4) Uani 0.346(7) 1 d . U P A 2
S2A_2 S 0.7317(3) 1.2900(2) 0.11437(19) 0.059(2) Uani 0.346(7) 1 d . U P A 2
C2A_2 C 0.7376(12) 1.2264(9) 0.1263(5) 0.049(5) Uani 0.346(7) 1 d . U P A 2
S3A_2 S 0.7462(5) 1.1850(4) 0.12535(18) 0.058(3) Uani 0.346(7) 1 d . U P A 2
C3A_2 C 0.7672(13) 1.2736(7) 0.0856(5) 0.059(5) Uani 0.346(7) 1 d . U P A 2
S4A_2 S 0.7182(4) 1.2411(3) 0.14516(17) 0.051(3) Uani 0.346(7) 1 d . U P A 2
C4A_2 C 0.7517(14) 1.2984(8) 0.0961(5) 0.058(5) Uani 0.346(7) 1 d . U P A 2
C5A_2 C 0.7450(14) 1.1776(8) 0.1465(5) 0.054(5) Uani 0.346(7) 1 d . U P A 2
C6A_2 C 0.7304(17) 1.2045(10) 0.1569(5) 0.057(5) Uani 0.346(7) 1 d . U P A 2
C31_2 C 0.7303(5) 1.2724(3) 0.07560(18) 0.059(3) Uani 0.663(7) 1 d D U P A 1
C32_2 C 0.7525(6) 1.2509(4) 0.06538(18) 0.077(4) Uani 0.663(7) 1 d D U P A 1
H32_2 H 0.7783 1.2376 0.0690 0.093 Uiso 0.663(7) 1 calc R U P A 1
C33_2 C 0.7364(6) 1.2489(5) 0.04977(19) 0.094(5) Uani 0.663(7) 1 d D U P A 1
H33_2 H 0.7506 1.2339 0.0424 0.113 Uiso 0.663(7) 1 calc R U P A 1
C34_2 C 0.6997(6) 1.2690(4) 0.04507(18) 0.082(4) Uani 0.663(7) 1 d D U P A 1
C35_2 C 0.6777(7) 1.2918(5) 0.05509(18) 0.089(5) Uani 0.663(7) 1 d D U P A 1
H35_2 H 0.6543 1.3068 0.0513 0.106 Uiso 0.663(7) 1 calc R U P A 1
C36_2 C 0.6919(6) 1.2911(4) 0.07078(19) 0.076(4) Uani 0.663(7) 1 d D U P A 1
H36_2 H 0.6750 1.3038 0.0785 0.091 Uiso 0.663(7) 1 calc R U P A 1
C37_2 C 0.6773(7) 1.2666(6) 0.0289(2) 0.114(6) Uani 0.663(7) 1 d D U P A 1
O38_2 O 0.6967(6) 1.2498(6) 0.01867(17) 0.148(7) Uani 0.663(7) 1 d D U P A 1
O39_2 O 0.6428(6) 1.2855(5) 0.02752(17) 0.138(6) Uani 0.663(7) 1 d D U P A 1
C31A_2 C 0.7862(8) 1.2725(6) 0.0682(3) 0.059(5) Uani 0.346(7) 1 d D U P A 2
C32A_2 C 0.7578(9) 1.2605(6) 0.0561(3) 0.081(6) Uani 0.346(7) 1 d D U P A 2
H32A_2 H 0.7273 1.2516 0.0584 0.097 Uiso 0.346(7) 1 calc R U P A 2
C33A_2 C 0.7739(9) 1.2615(6) 0.0406(3) 0.076(6) Uani 0.346(7) 1 d D U P A 2
H33A_2 H 0.7537 1.2540 0.0323 0.092 Uiso 0.346(7) 1 calc R U P A 2
C34A_2 C 0.8188(9) 1.2731(8) 0.0368(2) 0.082(7) Uani 0.346(7) 1 d D U P A 2
C35A_2 C 0.8450(10) 1.2886(8) 0.0487(3) 0.078(8) Uani 0.346(7) 1 d D U P A 2
H35A_2 H 0.8722 1.3015 0.0462 0.094 Uiso 0.346(7) 1 calc R U P A 2
C36A_2 C 0.8304(9) 1.2847(7) 0.0643(3) 0.062(6) Uani 0.346(7) 1 d D U P A 2
H36A_2 H 0.8514 1.2907 0.0727 0.074 Uiso 0.346(7) 1 calc R U P A 2
C37A_2 C 0.8351(9) 1.2744(9) 0.0198(2) 0.089(7) Uani 0.346(7) 1 d D U P A 2
O38A_2 O 0.8780(8) 1.2823(7) 0.0170(3) 0.095(7) Uani 0.346(7) 1 d D U P A 2
O39A_2 O 0.8039(10) 1.2663(6) 0.0094(3) 0.095(7) Uani 0.346(7) 1 d D U P A 2
C41_2 C 0.7399(4) 1.3341(3) 0.09806(16) 0.078(3) Uani 1 1 d D U . . .
C42_2 C 0.7025(4) 1.3527(2) 0.10405(18) 0.085(4) Uani 1 1 d D U . . .
H42_2 H 0.6765 1.3422 0.1092 0.102 Uiso 1 1 calc R U . . .
C43_2 C 0.7035(5) 1.3863(2) 0.1024(2) 0.091(4) Uani 1 1 d D U . . .
H43_2 H 0.6778 1.3991 0.1065 0.109 Uiso 1 1 calc R U . . .
C44_2 C 0.7412(4) 1.4023(2) 0.09499(18) 0.084(4) Uani 1 1 d D U . . .
C45_2 C 0.7768(5) 1.3836(2) 0.08810(18) 0.089(4) Uani 1 1 d D U . . .
H45_2 H 0.8020 1.3941 0.0825 0.106 Uiso 1 1 calc R U . . .
C46_2 C 0.7753(5) 1.3493(3) 0.08949(18) 0.088(4) Uani 1 1 d D U . . .
H46_2 H 0.7992 1.3363 0.0845 0.105 Uiso 1 1 calc R U . . .
C47_2 C 0.7449(5) 1.4390(3) 0.09598(18) 0.089(4) Uani 1 1 d D U . . .
O48_2 O 0.7184(3) 1.45357(19) 0.10558(13) 0.092(3) Uani 1 1 d D U . . .
O49_2 O 0.7761(5) 1.4536(2) 0.08763(15) 0.118(4) Uani 1 1 d D U . . .
H49_2 H 0.781(7) 1.4738(14) 0.090(2) 0.141 Uiso 1 1 d D U . . .
C51_2 C 0.7417(7) 1.1394(4) 0.1560(3) 0.059(4) Uani 0.663(7) 1 d D U P A 1
C52_2 C 0.7806(7) 1.1230(4) 0.1500(3) 0.056(4) Uani 0.663(7) 1 d D U P A 1
H52_2 H 0.8034 1.1349 0.1438 0.067 Uiso 0.663(7) 1 calc R U P A 1
C53_2 C 0.7869(7) 1.0900(4) 0.1526(3) 0.065(4) Uani 0.663(7) 1 d D U P A 1
H53_2 H 0.8163 1.0796 0.1500 0.078 Uiso 0.663(7) 1 calc R U P A 1
C54_2 C 0.7502(7) 1.0716(4) 0.1593(3) 0.068(4) Uani 0.663(7) 1 d D U P A 1
C55_2 C 0.7123(8) 1.0879(4) 0.1662(3) 0.073(5) Uani 0.663(7) 1 d D U P A 1
H55_2 H 0.6896 1.0759 0.1724 0.087 Uiso 0.663(7) 1 calc R U P A 1
C56_2 C 0.7075(8) 1.1214(4) 0.1642(3) 0.066(5) Uani 0.663(7) 1 d D U P A 1
H56_2 H 0.6805 1.1324 0.1685 0.079 Uiso 0.663(7) 1 calc R U P A 1
C57_2 C 0.7545(9) 1.0349(4) 0.1600(4) 0.085(5) Uani 0.663(7) 1 d D U P A 1
O58_2 O 0.7873(8) 1.0214(4) 0.1521(2) 0.079(3) Uani 0.663(7) 1 d D U P A 1
O59_2 O 0.7265(9) 1.0197(5) 0.1692(3) 0.098(6) Uani 0.663(7) 1 d D U P A 1
C51A_2 C 0.7513(13) 1.1442(6) 0.1517(5) 0.055(5) Uani 0.346(7) 1 d D U P A 2
C52A_2 C 0.7913(13) 1.1284(7) 0.1462(5) 0.055(6) Uani 0.346(7) 1 d D U P A 2
H52A_2 H 0.8156 1.1406 0.1410 0.066 Uiso 0.346(7) 1 calc R U P A 2
C53A_2 C 0.7961(13) 1.0950(7) 0.1484(5) 0.063(7) Uani 0.346(7) 1 d D U P A 2
H53A_2 H 0.8231 1.0838 0.1442 0.076 Uiso 0.346(7) 1 calc R U P A 2
C54A_2 C 0.7612(13) 1.0774(6) 0.1566(5) 0.067(6) Uani 0.346(7) 1 d D U P A 2
C55A_2 C 0.7212(13) 1.0937(6) 0.1622(5) 0.069(7) Uani 0.346(7) 1 d D U P A 2
H55A_2 H 0.6974 1.0818 0.1679 0.083 Uiso 0.346(7) 1 calc R U P A 2
C56A_2 C 0.7159(13) 1.1270(7) 0.1595(5) 0.061(6) Uani 0.346(7) 1 d D U P A 2
H56A_2 H 0.6881 1.1382 0.1630 0.073 Uiso 0.346(7) 1 calc R U P A 2
C57A_2 C 0.7645(16) 1.0406(6) 0.1572(6) 0.080(6) Uani 0.346(7) 1 d D U P A 2
O58A_2 O 0.7929(15) 1.0273(8) 0.1475(4) 0.079(3) Uani 0.346(7) 1 d D U P A 2
O59A_2 O 0.7356(19) 1.0254(8) 0.1659(7) 0.112(11) Uani 0.346(7) 1 d D U P A 2
C61_2 C 0.7218(7) 1.1995(4) 0.17990(19) 0.063(4) Uani 0.663(7) 1 d D U P A 1
C62_2 C 0.6874(9) 1.2173(7) 0.1876(2) 0.094(5) Uani 0.663(7) 1 d D U P A 1
H62_2 H 0.6659 1.2303 0.1814 0.113 Uiso 0.663(7) 1 calc R U P A 1
C63_2 C 0.6834(8) 1.2166(7) 0.2041(2) 0.099(6) Uani 0.663(7) 1 d D U P A 1
H63_2 H 0.6582 1.2282 0.2092 0.119 Uiso 0.663(7) 1 calc R U P A 1
C64_2 C 0.7155(7) 1.1995(6) 0.21320(18) 0.084(5) Uani 0.663(7) 1 d D U P A 1
C65_2 C 0.7503(7) 1.1812(5) 0.20555(18) 0.076(5) Uani 0.663(7) 1 d D U P A 1
H65_2 H 0.7724 1.1687 0.2117 0.091 Uiso 0.663(7) 1 calc R U P A 1
C66_2 C 0.7532(7) 1.1809(5) 0.18915(18) 0.070(5) Uani 0.663(7) 1 d D U P A 1
H66_2 H 0.7769 1.1679 0.1840 0.084 Uiso 0.663(7) 1 calc R U P A 1
C67_2 C 0.7129(8) 1.2020(7) 0.2312(2) 0.100(6) Uani 0.663(7) 1 d D U P A 1
O68_2 O 0.6826(6) 1.2219(5) 0.2363(2) 0.107(4) Uani 0.663(7) 1 d D U P A 1
O69_2 O 0.7465(5) 1.1892(4) 0.23940(19) 0.085(4) Uani 0.663(7) 1 d D U P A 1
C61A_2 C 0.7256(12) 1.2047(8) 0.1731(3) 0.065(5) Uani 0.346(7) 1 d D U P A 2
C62A_2 C 0.6893(12) 1.2223(9) 0.1800(3) 0.082(7) Uani 0.346(7) 1 d D U P A 2
H62A_2 H 0.6670 1.2331 0.1733 0.098 Uiso 0.346(7) 1 calc R U P A 2
C63A_2 C 0.6842(12) 1.2248(9) 0.1963(3) 0.095(7) Uani 0.346(7) 1 d D U P A 2
H63A_2 H 0.6585 1.2371 0.2007 0.114 Uiso 0.346(7) 1 calc R U P A 2
C64A_2 C 0.7164(12) 1.2094(10) 0.2064(3) 0.092(6) Uani 0.346(7) 1 d D U P A 2
C65A_2 C 0.7540(12) 1.1926(10) 0.1997(3) 0.086(7) Uani 0.346(7) 1 d D U P A 2
H65A_2 H 0.7772 1.1828 0.2064 0.104 Uiso 0.346(7) 1 calc R U P A 2
C66A_2 C 0.7582(13) 1.1900(10) 0.1833(3) 0.081(7) Uani 0.346(7) 1 d D U P A 2
H66A_2 H 0.7840 1.1778 0.1789 0.097 Uiso 0.346(7) 1 calc R U P A 2
C67A_2 C 0.7079(10) 1.2105(12) 0.2241(3) 0.099(6) Uani 0.346(7) 1 d D U P A 2
O68A_2 O 0.6650(10) 1.2114(11) 0.2283(4) 0.124(10) Uani 0.346(7) 1 d D U P A 2
O69A_2 O 0.7417(12) 1.2003(11) 0.2329(4) 0.103(7) Uani 0.346(7) 1 d D U P A 2
S1_3 S 0.86711(11) 1.19434(7) 0.12301(3) 0.0614(7) Uani 1 1 d . U . . .
C1_3 C 0.8705(3) 1.2370(3) 0.11957(13) 0.049(2) Uani 1 1 d . U . . .
S2_3 S 0.88294(10) 1.24784(7) 0.09971(3) 0.0590(7) Uani 1 1 d . U . . .
C2_3 C 0.8633(4) 1.2588(3) 0.13153(14) 0.057(2) Uani 1 1 d . U . . .
S3_3 S 0.85152(10) 1.24769(7) 0.15130(4) 0.0590(7) Uani 1 1 d . U . . .
C3_3 C 0.8675(4) 1.1829(3) 0.10275(13) 0.057(2) Uani 1 1 d . U . . .
S4_3 S 0.86642(11) 1.30208(7) 0.12858(4) 0.0717(9) Uani 1 1 d . U . . .
C4_3 C 0.8747(4) 1.2073(3) 0.09172(13) 0.052(2) Uani 1 1 d . U . . .
C5_3 C 0.8301(4) 1.2871(3) 0.15739(15) 0.061(2) Uani 1 1 d . U . . .
C6_3 C 0.8369(4) 1.3116(3) 0.14664(15) 0.063(3) Uani 1 1 d . U . . .
C31_3 C 0.8635(4) 1.1472(3) 0.09952(12) 0.064(3) Uani 1 1 d D U . . .
C32_3 C 0.8269(4) 1.1288(3) 0.10654(12) 0.069(3) Uani 1 1 d D U . . .
H32_3 H 0.8021 1.1398 0.1122 0.083 Uiso 1 1 calc R U . . .
C33_3 C 0.8267(5) 1.0945(3) 0.10532(14) 0.084(3) Uani 1 1 d D U . . .
H33_3 H 0.8021 1.0823 0.1104 0.100 Uiso 1 1 calc R U . . .
C34_3 C 0.8616(4) 1.0778(3) 0.09686(14) 0.079(3) Uani 1 1 d D U . . .
C35_3 C 0.8978(4) 1.0964(3) 0.08981(15) 0.076(3) Uani 1 1 d D U . . .
H35_3 H 0.9219 1.0854 0.0839 0.091 Uiso 1 1 calc R U . . .
C36_3 C 0.8993(4) 1.1306(2) 0.09132(13) 0.067(3) Uani 1 1 d D U . . .
H36_3 H 0.9249 1.1426 0.0867 0.080 Uiso 1 1 calc R U . . .
C37_3 C 0.8620(5) 1.0401(3) 0.09656(16) 0.097(4) Uani 1 1 d D U . . .
O38_3 O 0.8364(4) 1.0256(2) 0.10657(12) 0.097(3) Uani 1 1 d D U . . .
O39_3 O 0.8893(5) 1.0267(2) 0.08700(14) 0.115(4) Uani 1 1 d D U . . .
C41_3 C 0.8806(11) 1.2017(13) 0.0731(3) 0.053(5) Uani 0.40(2) 1 d D U P E 1
C42_3 C 0.9209(10) 1.2097(9) 0.0640(3) 0.065(6) Uani 0.40(2) 1 d D U P E 1
H42_3 H 0.9497 1.2152 0.0693 0.078 Uiso 0.40(2) 1 calc R U P E 1
C43_3 C 0.9191(9) 1.2098(9) 0.0474(3) 0.064(6) Uani 0.40(2) 1 d D U P E 1
H43_3 H 0.9459 1.2170 0.0414 0.077 Uiso 0.40(2) 1 calc R U P E 1
C44_3 C 0.8788(11) 1.1996(12) 0.0394(3) 0.061(5) Uani 0.40(2) 1 d D U P E 1
C45_3 C 0.8405(11) 1.1882(11) 0.0483(3) 0.059(7) Uani 0.40(2) 1 d D U P E 1
H45_3 H 0.8132 1.1801 0.0429 0.070 Uiso 0.40(2) 1 calc R U P E 1
C46_3 C 0.8416(12) 1.1885(12) 0.0650(3) 0.051(6) Uani 0.40(2) 1 d D U P E 1
H46_3 H 0.8156 1.1797 0.0709 0.061 Uiso 0.40(2) 1 calc R U P E 1
C47_3 C 0.8816(13) 1.1914(10) 0.0216(3) 0.074(6) Uani 0.40(2) 1 d D U P E 1
O48_3 O 0.8585(10) 1.1663(7) 0.0183(2) 0.081(5) Uani 0.40(2) 1 d D U P E 1
O49_3 O 0.9162(8) 1.2019(7) 0.0141(3) 0.070(7) Uani 0.40(2) 1 d D U P E 1
C41A_3 C 0.8732(7) 1.2056(7) 0.0747(3) 0.048(4) Uani 0.60(2) 1 d . U P E 2
C42A_3 C 0.9016(6) 1.2269(5) 0.0657(2) 0.052(4) Uani 0.60(2) 1 d . U P E 2
H42A_3 H 0.9207 1.2433 0.0707 0.063 Uiso 0.60(2) 1 calc R U P E 2
C43A_3 C 0.9007(7) 1.2233(5) 0.0494(2) 0.061(5) Uani 0.60(2) 1 d . U P E 2
H43A_3 H 0.9189 1.2381 0.0431 0.073 Uiso 0.60(2) 1 calc R U P E 2
C44A_3 C 0.8754(9) 1.1996(9) 0.0420(3) 0.065(5) Uani 0.60(2) 1 d . U P E 2
C45A_3 C 0.8465(8) 1.1793(6) 0.0507(3) 0.054(5) Uani 0.60(2) 1 d . U P E 2
H45A_3 H 0.8271 1.1632 0.0456 0.065 Uiso 0.60(2) 1 calc R U P E 2
C46A_3 C 0.8460(8) 1.1826(8) 0.0679(3) 0.051(5) Uani 0.60(2) 1 d . U P E 2
H46A_3 H 0.8265 1.1686 0.0742 0.062 Uiso 0.60(2) 1 calc R U P E 2
C47A_3 C 0.8744(11) 1.1973(8) 0.0237(3) 0.084(6) Uani 0.60(2) 1 d . U P E 2
O48A_3 O 0.8394(8) 1.1875(6) 0.0157(2) 0.101(5) Uani 0.60(2) 1 d . U P E 2
O49A_3 O 0.8995(9) 1.2177(6) 0.0150(2) 0.102(8) Uani 0.60(2) 1 d . U P E 2
C51_3 C 0.8093(4) 1.2874(3) 0.17371(14) 0.070(3) Uani 1 1 d D U . . .
C52_3 C 0.8305(5) 1.2683(3) 0.18582(14) 0.084(3) Uani 1 1 d D U . . .
H52_3 H 0.8584 1.2561 0.1834 0.101 Uiso 1 1 calc R U . . .
C53_3 C 0.8122(5) 1.2668(4) 0.20117(15) 0.094(4) Uani 1 1 d D U . . .
H53_3 H 0.8270 1.2530 0.2090 0.113 Uiso 1 1 calc R U . . .
C54_3 C 0.7733(5) 1.2849(4) 0.20529(16) 0.106(4) Uani 1 1 d D U . . .
C55_3 C 0.7525(5) 1.3049(4) 0.19358(15) 0.099(4) Uani 1 1 d D U . . .
H55_3 H 0.7262 1.3182 0.1965 0.119 Uiso 1 1 calc R U . . .
C56_3 C 0.7692(4) 1.3061(3) 0.17745(15) 0.084(3) Uani 1 1 d D U . . .
H56_3 H 0.7535 1.3191 0.1695 0.100 Uiso 1 1 calc R U . . .
C57_3 C 0.7535(7) 1.2823(5) 0.22252(19) 0.128(5) Uani 1 1 d D U . . .
O58_3 O 0.7719(5) 1.2615(4) 0.23176(15) 0.137(4) Uani 1 1 d D U . . .
O59_3 O 0.7170(5) 1.2969(4) 0.22441(15) 0.143(4) Uani 1 1 d D U . . .
C61_3 C 0.8245(4) 1.3467(3) 0.14847(13) 0.069(3) Uani 1 1 d D U . . .
C62_3 C 0.8046(4) 1.3635(2) 0.13527(14) 0.063(3) Uani 1 1 d D U . . .
H62_3 H 0.8001 1.3521 0.1254 0.075 Uiso 1 1 calc R U . . .
C63_3 C 0.7915(4) 1.3965(3) 0.13635(15) 0.076(3) Uani 1 1 d D U . . .
H63_3 H 0.7787 1.4074 0.1272 0.091 Uiso 1 1 calc R U . . .
C64_3 C 0.7971(5) 1.4138(3) 0.15077(14) 0.079(3) Uani 1 1 d D U . . .
C65_3 C 0.8179(5) 1.3975(3) 0.16355(17) 0.087(3) Uani 1 1 d D U . . .
H65_3 H 0.8229 1.4092 0.1733 0.104 Uiso 1 1 calc R U . . .
C66_3 C 0.8318(5) 1.3647(3) 0.16255(16) 0.084(3) Uani 1 1 d D U . . .
H66_3 H 0.8465 1.3544 0.1715 0.100 Uiso 1 1 calc R U . . .
C67_3 C 0.7804(5) 1.4488(3) 0.15205(15) 0.082(3) Uani 1 1 d D U . . .
O68_3 O 0.7651(3) 1.4626(2) 0.13974(12) 0.085(3) Uani 1 1 d D U . . .
O69_3 O 0.7828(5) 1.4616(2) 0.16547(14) 0.109(3) Uani 1 1 d D U . . .
H69_3 H 0.765(5) 1.478(3) 0.167(2) 0.130 Uiso 1 1 d D U . . .
S1_4 S 0.98806(8) 1.28036(6) 0.12166(3) 0.0453(6) Uani 1 1 d . U . . .
C1_4 C 0.9947(3) 1.2372(2) 0.11901(11) 0.044(2) Uani 1 1 d . U . . .
S2_4 S 1.01139(10) 1.22660(6) 0.09924(3) 0.0525(6) Uani 1 1 d . U . . .
C2_4 C 0.9886(3) 1.2153(2) 0.13047(12) 0.044(2) Uani 1 1 d . U . . .
S3_4 S 0.97555(8) 1.22563(6) 0.15039(3) 0.0426(5) Uani 1 1 d . U . . .
C3_4 C 0.9946(4) 1.2906(2) 0.10131(13) 0.049(2) Uani 1 1 d . U . . .
S4_4 S 0.99088(10) 1.17218(6) 0.12729(3) 0.0501(6) Uani 1 1 d . U . . .
C4_4 C 1.0043(3) 1.2665(2) 0.09088(12) 0.045(2) Uani 1 1 d . U . . .
C5_4 C 0.9553(3) 1.1859(2) 0.15604(12) 0.0429(19) Uani 1 1 d . U . . .
C6_4 C 0.9628(3) 1.1614(2) 0.14551(11) 0.0433(19) Uani 1 1 d . U . . .
C31_4 C 0.9979(14) 1.3272(7) 0.1001(5) 0.055(6) Uani 0.277(4) 1 d D U P D 1
C32_4 C 0.9705(11) 1.3479(6) 0.1096(4) 0.057(6) Uani 0.277(4) 1 d D U P D 1
H32_4 H 0.9510 1.3386 0.1177 0.068 Uiso 0.277(4) 1 calc R U P D 1
C33_4 C 0.9710(12) 1.3819(6) 0.1074(4) 0.080(7) Uani 0.277(4) 1 d D U P D 1
H33_4 H 0.9515 1.3956 0.1139 0.096 Uiso 0.277(4) 1 calc R U P D 1
C34_4 C 0.9997(14) 1.3959(6) 0.0958(5) 0.089(7) Uani 0.277(4) 1 d D U P D 1
C35_4 C 1.0262(16) 1.3756(8) 0.0859(6) 0.065(7) Uani 0.277(4) 1 d D U P D 1
H35_4 H 1.0444 1.3849 0.0774 0.078 Uiso 0.277(4) 1 calc R U P D 1
C36_4 C 1.0262(19) 1.3415(8) 0.0883(7) 0.062(7) Uani 0.277(4) 1 d D U P D 1
H36_4 H 1.0460 1.3278 0.0818 0.074 Uiso 0.277(4) 1 calc R U P D 1
C37_4 C 0.9996(17) 1.4329(6) 0.0934(5) 0.110(8) Uani 0.277(4) 1 d D U P D 1
O38_4 O 0.9858(15) 1.4509(6) 0.1050(5) 0.117(10) Uani 0.277(4) 1 d D U P D 1
O39_4 O 1.0255(18) 1.4448(9) 0.0825(5) 0.123(11) Uani 0.277(4) 1 d D U P D 1
C31A_4 C 0.9880(5) 1.3268(3) 0.0973(2) 0.050(4) Uani 0.723(4) 1 d D U P D 2
C32A_4 C 0.9451(5) 1.3432(3) 0.09938(19) 0.081(5) Uani 0.723(4) 1 d D U P D 2
H32A_4 H 0.9197 1.3318 0.1045 0.098 Uiso 0.723(4) 1 calc R U P D 2
C33A_4 C 0.9375(6) 1.3756(3) 0.0943(2) 0.088(5) Uani 0.723(4) 1 d D U P D 2
H33A_4 H 0.9077 1.3861 0.0959 0.105 Uiso 0.723(4) 1 calc R U P D 2
C34A_4 C 0.9745(6) 1.3920(3) 0.0871(3) 0.091(5) Uani 0.723(4) 1 d D U P D 2
C35A_4 C 1.0182(7) 1.3768(4) 0.0854(3) 0.082(5) Uani 0.723(4) 1 d D U P D 2
H35A_4 H 1.0445 1.3890 0.0813 0.098 Uiso 0.723(4) 1 calc R U P D 2
C36A_4 C 1.0242(8) 1.3439(4) 0.0897(3) 0.064(4) Uani 0.723(4) 1 d D U P D 2
H36A_4 H 1.0533 1.3330 0.0873 0.077 Uiso 0.723(4) 1 calc R U P D 2
C37A_4 C 0.9680(6) 1.4268(4) 0.0809(3) 0.123(6) Uani 0.723(4) 1 d D U P D 2
O38A_4 O 0.9282(6) 1.4406(4) 0.0829(3) 0.158(8) Uani 0.723(4) 1 d D U P D 2
O39A_4 O 1.0039(6) 1.4416(4) 0.0753(3) 0.147(8) Uani 0.723(4) 1 d D U P D 2
C41_4 C 1.0111(3) 1.2691(2) 0.07323(11) 0.051(2) Uani 1 1 d D U . . .
C42_4 C 1.0425(4) 1.2478(3) 0.06563(11) 0.063(3) Uani 1 1 d D U . . .
H42_4 H 1.0590 1.2315 0.0717 0.075 Uiso 1 1 calc R U . . .
C43_4 C 1.0499(4) 1.2504(3) 0.04917(11) 0.063(2) Uani 1 1 d D U . . .
H43_4 H 1.0727 1.2366 0.0440 0.075 Uiso 1 1 calc R U . . .
C44_4 C 1.0240(4) 1.2730(3) 0.04028(12) 0.066(2) Uani 1 1 d D U . . .
C45_4 C 0.9914(4) 1.2934(3) 0.04774(11) 0.066(3) Uani 1 1 d D U . . .
H45_4 H 0.9738 1.3090 0.0416 0.079 Uiso 1 1 calc R U . . .
C46_4 C 0.9844(4) 1.2914(3) 0.06431(11) 0.063(3) Uani 1 1 d D U . . .
H46_4 H 0.9615 1.3050 0.0694 0.076 Uiso 1 1 calc R U . . .
C47_4 C 1.0324(5) 1.2764(4) 0.02257(14) 0.093(4) Uani 1 1 d D U . . .
O48_4 O 1.0688(5) 1.2619(5) 0.01764(13) 0.168(6) Uani 1 1 d D U . . .
O49_4 O 1.0058(3) 1.2952(3) 0.01456(10) 0.088(3) Uani 1 1 d D U . . .
C51_4 C 0.9371(4) 1.1843(2) 0.17278(12) 0.058(2) Uani 1 1 d D U . . .
C52_4 C 0.8921(5) 1.1768(5) 0.17756(14) 0.102(5) Uani 1 1 d D U . . .
H52_4 H 0.8689 1.1702 0.1699 0.123 Uiso 1 1 calc R U . . .
C53_4 C 0.8802(5) 1.1791(4) 0.19430(14) 0.105(4) Uani 1 1 d D U . . .
H53_4 H 0.8488 1.1739 0.1977 0.126 Uiso 1 1 calc R U . . .
C54_4 C 0.9130(5) 1.1887(5) 0.20546(15) 0.114(5) Uani 1 1 d D U . . .
C55_4 C 0.9594(6) 1.1935(6) 0.20086(15) 0.142(7) Uani 1 1 d D U . . .
H55_4 H 0.9841 1.1963 0.2085 0.170 Uiso 1 1 calc R U . . .
C56_4 C 0.9679(6) 1.1941(6) 0.18465(15) 0.133(6) Uani 1 1 d D U . . .
H56_4 H 0.9981 1.2021 0.1813 0.160 Uiso 1 1 calc R U . . .
C57_4 C 0.9018(5) 1.1919(6) 0.22343(17) 0.133(6) Uani 1 1 d D U . . .
O58_4 O 0.8599(4) 1.1980(4) 0.22618(13) 0.122(4) Uani 1 1 d D U . . .
O59_4 O 0.9350(5) 1.1928(5) 0.23372(15) 0.173(6) Uani 1 1 d D U . . .
C61_4 C 0.9489(4) 1.1260(2) 0.14736(10) 0.049(2) Uani 1 1 d D U . . .
C62_4 C 0.9287(4) 1.1101(2) 0.13405(12) 0.064(3) Uani 1 1 d D U . . .
H62_4 H 0.9244 1.1216 0.1242 0.077 Uiso 1 1 calc R U . . .
C63_4 C 0.9151(4) 1.0772(2) 0.13553(13) 0.067(3) Uani 1 1 d D U . . .
H63_4 H 0.9025 1.0660 0.1265 0.080 Uiso 1 1 calc R U . . .
C64_4 C 0.9196(4) 1.0603(2) 0.14999(12) 0.064(3) Uani 1 1 d D U . . .
C65_4 C 0.9403(4) 1.0765(2) 0.16294(13) 0.065(3) Uani 1 1 d D U . . .
H65_4 H 0.9448 1.0650 0.1728 0.078 Uiso 1 1 calc R U . . .
C66_4 C 0.9544(4) 1.1089(2) 0.16161(11) 0.057(3) Uani 1 1 d D U . . .
H66_4 H 0.9681 1.1198 0.1706 0.068 Uiso 1 1 calc R U . . .
C67_4 C 0.9025(5) 1.0252(2) 0.15123(13) 0.070(3) Uani 1 1 d D U . . .
O68_4 O 0.8845(3) 1.01181(19) 0.13877(11) 0.082(2) Uani 1 1 d D U . . .
O69_4 O 0.9083(4) 1.01009(18) 0.16427(11) 0.083(3) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O59_1 2.324(11) . ?
La1 O58_4 2.471(11) 13_675 ?
La1 O58_3 2.488(14) 13_675 ?
La1 O68_2 2.529(17) . ?
La1 O59_3 2.533(14) . ?
La1 O69_2 2.560(18) 13_675 ?
La1 C57_3 3.097(16) . ?
La1A O59_3 2.319(12) . ?
La1A O58_4 2.537(11) 13_675 ?
La1A O69A_2 2.55(3) 13_675 ?
La1A O11A 2.565(18) . ?
La1A O59_1 2.580(12) . ?
La1A O12A 2.635(18) . ?
O12A O58_3 1.49(3) 13_675 ?
La2 O48A_3 2.434(16) . ?
La2 O48A_3 2.434(16) 10 ?
La2 O22 2.551(14) . ?
La2 O21 2.585(19) 10 ?
La2 O21 2.585(19) . ?
La2 O48_3 2.62(2) . ?
La2 O48_3 2.62(2) 10 ?
La2 O49_1 2.638(11) . ?
La2 O49_1 2.639(11) 10 ?
La2 O48_1 2.686(14) . ?
La2 O48_1 2.686(14) 10 ?
La2 C47_1 3.105(13) . ?
La3 O39_2 2.396(12) . ?
La3 O31 2.563(19) . ?
La3 O48_4 2.593(13) 4_475 ?
La3 O48_4 2.593(13) 11_585 ?
La3 O38_2 2.827(12) . ?
La3B O38_2 2.314(11) . ?
La3B O31B 2.43(2) . ?
La3B O31B 2.43(2) 10 ?
La3B O48_4 2.438(11) 4_475 ?
La3B O48_4 2.438(11) 11_585 ?
La3B O39_2 2.704(12) . ?
O31B O31B 1.29(4) 10 ?
La4 O58A_2 2.32(3) . ?
La4 O38_3 2.412(9) . ?
La4 O48_2 2.442(8) 12_755 ?
La4 O68_4 2.499(9) . ?
La4 O58_2 2.506(17) . ?
La4 O68_1 2.515(9) 12_755 ?
La4 O68_3 2.556(9) 12_755 ?
La4 O38_1 2.567(9) . ?
La4 O41 2.608(11) . ?
La5 O58_1 2.410(17) 7_545 ?
La5 O58_1 2.410(17) . ?
La5 O59_4 2.429(15) 13_675 ?
La5 O59_4 2.429(15) 11_585 ?
La5 O51 2.49(2) . ?
La5 O51 2.49(2) 7_545 ?
La5A O59_4 2.414(14) 11_585 ?
La5A O59_4 2.414(14) 13_675 ?
La5A O52A 2.59(5) . ?
La5A O52A 2.59(5) 7_545 ?
La5A O51A 2.64(5) . ?
La5A O51A 2.64(5) 7_545 ?
La5B O58_1 2.487(15) 7_545 ?
La5B O58_1 2.487(15) . ?
La5B O51B 2.60(2) . ?
La5B O51B 2.60(2) 7_545 ?
La5B O52B 2.62(2) . ?
La5B O52B 2.62(2) 7_545 ?
La6 O39_4 2.48(4) . ?
La6 O60 2.534(15) . ?
La6 O61 2.58(2) . ?
La6 O38_4 2.71(3) . ?
La6 C37_4 2.87(3) . ?
La6A O39A_4 2.590(17) . ?
La6A O61A 2.593(18) . ?
La6A O38A_4 2.641(16) . ?
La6A O60 2.655(15) . ?
La6A C37A_4 2.969(14) . ?
O21 O21 1.80(3) 10 ?
S1_1 C1_1 1.743(9) . ?
S1_1 C3_1 1.764(10) . ?
C1_1 C2_1 1.334(14) . ?
C1_1 S2_1 1.754(10) . ?
S2_1 C4_1 1.779(9) . ?
C2_1 S3_1 1.755(11) . ?
C2_1 S4_1 1.757(9) . ?
S3_1 C5_1 1.754(10) . ?
C3_1 C4_1 1.347(14) . ?
C3_1 C31_1 1.485(13) . ?
S4_1 C6_1 1.748(11) . ?
C4_1 C41_1 1.461(14) . ?
C5_1 C6_1 1.325(15) . ?
C5_1 C51_1 1.509(15) . ?
C6_1 C61_1 1.496(13) . ?
C31_1 C32_1 1.379(11) . ?
C31_1 C36_1 1.405(11) . ?
C32_1 C33_1 1.367(11) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.378(11) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.379(11) . ?
C34_1 C37_1 1.495(12) . ?
C35_1 C36_1 1.376(11) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C37_1 O38_1 1.238(11) . ?
C37_1 O39_1 1.264(11) . ?
C41_1 C46_1 1.383(11) . ?
C41_1 C42_1 1.385(12) . ?
C42_1 C43_1 1.386(12) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.382(13) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.363(12) . ?
C44_1 C47_1 1.501(14) . ?
C45_1 C46_1 1.343(12) . ?
C45_1 H45_1 0.9500 . ?
C46_1 H46_1 0.9500 . ?
C47_1 O48_1 1.235(12) . ?
C47_1 O49_1 1.261(12) . ?
C51_1 C56_1 1.381(12) . ?
C51_1 C52_1 1.382(11) . ?
C52_1 C53_1 1.372(12) . ?
C52_1 H52_1 0.9500 . ?
C53_1 C54_1 1.376(12) . ?
C53_1 H53_1 0.9500 . ?
C54_1 C55_1 1.363(13) . ?
C54_1 C57_1 1.492(14) . ?
C55_1 C56_1 1.377(12) . ?
C55_1 H55_1 0.9500 . ?
C56_1 H56_1 0.9500 . ?
C57_1 O58_1 1.220(13) . ?
C57_1 O59_1 1.222(12) . ?
C61_1 C66_1 1.382(10) . ?
C61_1 C62_1 1.390(11) . ?
C62_1 C63_1 1.363(11) . ?
C62_1 H62_1 0.9500 . ?
C63_1 C64_1 1.361(11) . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.385(11) . ?
C64_1 C67_1 1.495(11) . ?
C65_1 C66_1 1.375(11) . ?
C65_1 H65_1 0.9500 . ?
C66_1 H66_1 0.9500 . ?
C67_1 O68_1 1.239(10) . ?
C67_1 O69_1 1.250(10) . ?
O68_1 La4 2.515(9) 12_765 ?
S1_2 C1_2 1.759(18) . ?
S1_2 C3_2 1.775(15) . ?
C1_2 C2_2 1.28(3) . ?
C1_2 S2_2 1.776(16) . ?
S2_2 C4_2 1.69(2) . ?
C2_2 S4_2 1.741(18) . ?
C2_2 S3_2 1.778(16) . ?
S3_2 C5_2 1.762(19) . ?
C3_2 C4_2 1.39(2) . ?
C3_2 C31_2 1.50(2) . ?
S4_2 C6_2 1.790(19) . ?
C4_2 C41_2 1.52(2) . ?
C5_2 C6_2 1.32(3) . ?
C5_2 C51_2 1.48(2) . ?
C6_2 C61_2 1.48(2) . ?
S1A_2 C1A_2 1.69(4) . ?
S1A_2 C3A_2 1.79(3) . ?
C1A_2 C2A_2 1.38(5) . ?
C1A_2 S2A_2 1.77(3) . ?
S2A_2 C4A_2 1.65(4) . ?
S2A_2 C41_2 2.252(17) . ?
C2A_2 S3A_2 1.69(4) . ?
C2A_2 S4A_2 1.77(4) . ?
S3A_2 C5A_2 1.78(4) . ?
C3A_2 C4A_2 1.40(5) . ?
C3A_2 C31A_2 1.54(5) . ?
S4A_2 C6A_2 1.80(4) . ?
C4A_2 C41_2 1.49(4) . ?
C5A_2 C51A_2 1.43(4) . ?
C5A_2 C6A_2 1.45(5) . ?
C6A_2 C61A_2 1.36(5) . ?
C31_2 C32_2 1.365(14) . ?
C31_2 C36_2 1.381(13) . ?
C32_2 C33_2 1.377(14) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.372(14) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.388(14) . ?
C34_2 C37_2 1.493(16) . ?
C35_2 C36_2 1.366(14) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C37_2 O38_2 1.215(13) . ?
C37_2 O39_2 1.241(14) . ?
C31A_2 C36A_2 1.375(15) . ?
C31A_2 C32A_2 1.377(15) . ?
C32A_2 C33A_2 1.361(16) . ?
C32A_2 H32A_2 0.9500 . ?
C33A_2 C34A_2 1.384(15) . ?
C33A_2 H33A_2 0.9500 . ?
C34A_2 C35A_2 1.388(15) . ?
C34A_2 C37A_2 1.489(17) . ?
C35A_2 C36A_2 1.371(15) . ?
C35A_2 H35A_2 0.9500 . ?
C36A_2 H36A_2 0.9500 . ?
C37A_2 O38A_2 1.271(14) . ?
C37A_2 O39A_2 1.272(14) . ?
O39A_2 O39A_2 1.57(4) 10 ?
C41_2 C46_2 1.372(12) . ?
C41_2 C42_2 1.386(12) . ?
C42_2 C43_2 1.364(12) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.386(12) . ?
C43_2 H43_2 0.9500 . ?
C44_2 C45_2 1.377(12) . ?
C44_2 C47_2 1.490(12) . ?
C45_2 C46_2 1.391(12) . ?
C45_2 H45_2 0.9500 . ?
C46_2 H46_2 0.9500 . ?
C47_2 O48_2 1.242(11) . ?
C47_2 O49_2 1.264(11) . ?
O48_2 La4 2.442(8) 12_765 ?
O49_2 H49_2 0.85(2) . ?
C51_2 C52_2 1.375(13) . ?
C51_2 C56_2 1.384(13) . ?
C52_2 C53_2 1.365(13) . ?
C52_2 H52_2 0.9500 . ?
C53_2 C54_2 1.388(13) . ?
C53_2 H53_2 0.9500 . ?
C54_2 C55_2 1.380(13) . ?
C54_2 C57_2 1.489(15) . ?
C55_2 C56_2 1.374(13) . ?
C55_2 H55_2 0.9500 . ?
C56_2 H56_2 0.9500 . ?
C57_2 O59_2 1.259(13) . ?
C57_2 O58_2 1.260(13) . ?
C51A_2 C52A_2 1.370(15) . ?
C51A_2 C56A_2 1.375(15) . ?
C52A_2 C53A_2 1.369(15) . ?
C52A_2 H52A_2 0.9500 . ?
C53A_2 C54A_2 1.389(15) . ?
C53A_2 H53A_2 0.9500 . ?
C54A_2 C55A_2 1.386(15) . ?
C54A_2 C57A_2 1.490(16) . ?
C55A_2 C56A_2 1.373(15) . ?
C55A_2 H55A_2 0.9500 . ?
C56A_2 H56A_2 0.9500 . ?
C57A_2 O59A_2 1.254(14) . ?
C57A_2 O58A_2 1.258(14) . ?
C61_2 C62_2 1.363(14) . ?
C61_2 C66_2 1.392(13) . ?
C62_2 C63_2 1.379(14) . ?
C62_2 H62_2 0.9500 . ?
C63_2 C64_2 1.369(14) . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.383(13) . ?
C64_2 C67_2 1.500(16) . ?
C65_2 C66_2 1.367(14) . ?
C65_2 H65_2 0.9500 . ?
C66_2 H66_2 0.9500 . ?
C67_2 O68_2 1.251(13) . ?
C67_2 O69_2 1.276(13) . ?
O69_2 La1 2.560(17) 13_675 ?
C61A_2 C62A_2 1.371(15) . ?
C61A_2 C66A_2 1.385(15) . ?
C62A_2 C63A_2 1.366(16) . ?
C62A_2 H62A_2 0.9500 . ?
C63A_2 C64A_2 1.382(15) . ?
C63A_2 H63A_2 0.9500 . ?
C64A_2 C65A_2 1.377(15) . ?
C64A_2 C67A_2 1.495(17) . ?
C65A_2 C66A_2 1.372(15) . ?
C65A_2 H65A_2 0.9500 . ?
C66A_2 H66A_2 0.9500 . ?
C67A_2 O68A_2 1.257(15) . ?
C67A_2 O69A_2 1.268(15) . ?
O69A_2 La1A 2.55(3) 13_675 ?
S1_3 C3_3 1.748(12) . ?
S1_3 C1_3 1.750(10) . ?
C1_3 C2_3 1.345(16) . ?
C1_3 S2_3 1.745(11) . ?
S2_3 C4_3 1.783(11) . ?
C2_3 S3_3 1.737(11) . ?
C2_3 S4_3 1.768(11) . ?
S3_3 C5_3 1.778(12) . ?
C3_3 C4_3 1.363(14) . ?
C3_3 C31_3 1.473(15) . ?
S4_3 C6_3 1.760(12) . ?
C4_3 C41A_3 1.41(3) . ?
C4_3 C41_3 1.58(3) . ?
C5_3 C6_3 1.348(16) . ?
C5_3 C51_3 1.479(16) . ?
C6_3 C61_3 1.466(15) . ?
C31_3 C36_3 1.391(12) . ?
C31_3 C32_3 1.396(11) . ?
C32_3 C33_3 1.389(12) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.385(13) . ?
C33_3 H33_3 0.9500 . ?
C34_3 C35_3 1.396(12) . ?
C34_3 C37_3 1.520(14) . ?
C35_3 C36_3 1.387(12) . ?
C35_3 H35_3 0.9500 . ?
C36_3 H36_3 0.9500 . ?
C37_3 O39_3 1.233(12) . ?
C37_3 O38_3 1.246(12) . ?
C41_3 C46_3 1.394(16) . ?
C41_3 C42_3 1.399(15) . ?
C42_3 C43_3 1.383(15) . ?
C42_3 H42_3 0.9500 . ?
C43_3 C44_3 1.379(15) . ?
C43_3 H43_3 0.9500 . ?
C44_3 C45_3 1.384(15) . ?
C44_3 C47_3 1.521(18) . ?
C45_3 C46_3 1.390(16) . ?
C45_3 H45_3 0.9500 . ?
C46_3 H46_3 0.9500 . ?
C47_3 O49_3 1.232(15) . ?
C47_3 O48_3 1.235(15) . ?
C41A_3 C46A_3 1.33(3) . ?
C41A_3 C42A_3 1.40(3) . ?
C42A_3 C43A_3 1.36(3) . ?
C42A_3 H42A_3 0.9500 . ?
C43A_3 C44A_3 1.34(3) . ?
C43A_3 H43A_3 0.9500 . ?
C44A_3 C45A_3 1.37(3) . ?
C44A_3 C47A_3 1.53(3) . ?
C45A_3 C46A_3 1.43(3) . ?
C45A_3 H45A_3 0.9500 . ?
C46A_3 H46A_3 0.9500 . ?
C47A_3 O48A_3 1.26(3) . ?
C47A_3 O49A_3 1.31(3) . ?
C51_3 C56_3 1.394(12) . ?
C51_3 C52_3 1.402(12) . ?
C52_3 C53_3 1.379(13) . ?
C52_3 H52_3 0.9500 . ?
C53_3 C54_3 1.361(13) . ?
C53_3 H53_3 0.9500 . ?
C54_3 C55_3 1.392(13) . ?
C54_3 C57_3 1.541(16) . ?
C55_3 C56_3 1.422(13) . ?
C55_3 H55_3 0.9500 . ?
C56_3 H56_3 0.9500 . ?
C57_3 O59_3 1.196(12) . ?
C57_3 O58_3 1.250(13) . ?
O58_3 O12A 1.49(3) 13_675 ?
O58_3 La1 2.488(14) 13_675 ?
C61_3 C66_3 1.395(12) . ?
C61_3 C62_3 1.408(12) . ?
C62_3 C63_3 1.385(12) . ?
C62_3 H62_3 0.9500 . ?
C63_3 C64_3 1.398(12) . ?
C63_3 H63_3 0.9500 . ?
C64_3 C65_3 1.381(12) . ?
C64_3 C67_3 1.496(14) . ?
C65_3 C66_3 1.385(12) . ?
C65_3 H65_3 0.9500 . ?
C66_3 H66_3 0.9500 . ?
C67_3 O69_3 1.231(12) . ?
C67_3 O68_3 1.242(11) . ?
O68_3 La4 2.555(9) 12_765 ?
O69_3 H69_3 0.84(2) . ?
S1_4 C3_4 1.752(11) . ?
S1_4 C1_4 1.767(9) . ?
C1_4 C2_4 1.313(13) . ?
C1_4 S2_4 1.764(10) . ?
S2_4 C4_4 1.768(9) . ?
C2_4 S3_4 1.749(10) . ?
C2_4 S4_4 1.762(9) . ?
S3_4 C5_4 1.768(9) . ?
C3_4 C4_4 1.330(14) . ?
C3_4 C31_4 1.49(3) . ?
C3_4 C31A_4 1.512(16) . ?
S4_4 C6_4 1.763(10) . ?
C4_4 C41_4 1.485(14) . ?
C5_4 C6_4 1.337(14) . ?
C5_4 C51_4 1.486(14) . ?
C6_4 C61_4 1.494(12) . ?
C31_4 C32_4 1.386(15) . ?
C31_4 C36_4 1.388(15) . ?
C32_4 C33_4 1.385(15) . ?
C32_4 H32_4 0.9500 . ?
C33_4 C34_4 1.381(15) . ?
C33_4 H33_4 0.9500 . ?
C34_4 C35_4 1.382(15) . ?
C34_4 C37_4 1.509(17) . ?
C35_4 C36_4 1.391(15) . ?
C35_4 H35_4 0.9500 . ?
C36_4 H36_4 0.9500 . ?
C37_4 O39_4 1.261(15) . ?
C37_4 O38_4 1.268(15) . ?
C31A_4 C32A_4 1.388(13) . ?
C31A_4 C36A_4 1.389(13) . ?
C32A_4 C33A_4 1.391(13) . ?
C32A_4 H32A_4 0.9500 . ?
C33A_4 C34A_4 1.375(13) . ?
C33A_4 H33A_4 0.9500 . ?
C34A_4 C35A_4 1.384(14) . ?
C34A_4 C37A_4 1.504(14) . ?
C35A_4 C36A_4 1.385(13) . ?
C35A_4 H35A_4 0.9500 . ?
C36A_4 H36A_4 0.9500 . ?
C37A_4 O39A_4 1.262(13) . ?
C37A_4 O38A_4 1.264(13) . ?
C41_4 C46_4 1.387(11) . ?
C41_4 C42_4 1.388(11) . ?
C42_4 C43_4 1.389(11) . ?
C42_4 H42_4 0.9500 . ?
C43_4 C44_4 1.385(11) . ?
C43_4 H43_4 0.9500 . ?
C44_4 C45_4 1.380(12) . ?
C44_4 C47_4 1.499(13) . ?
C45_4 C46_4 1.395(11) . ?
C45_4 H45_4 0.9500 . ?
C46_4 H46_4 0.9500 . ?
C47_4 O48_4 1.250(12) . ?
C47_4 O49_4 1.258(11) . ?
O48_4 La3B 2.438(11) 11_685 ?
O48_4 La3 2.593(13) 11_685 ?
C51_4 C52_4 1.361(12) . ?
C51_4 C56_4 1.372(12) . ?
C52_4 C53_4 1.436(12) . ?
C52_4 H52_4 0.9500 . ?
C53_4 C54_4 1.366(13) . ?
C53_4 H53_4 0.9500 . ?
C54_4 C55_4 1.373(13) . ?
C54_4 C57_4 1.533(14) . ?
C55_4 C56_4 1.370(13) . ?
C55_4 H55_4 0.9500 . ?
C56_4 H56_4 0.9500 . ?
C57_4 O58_4 1.228(12) . ?
C57_4 O59_4 1.268(12) . ?
O58_4 La1 2.471(11) 13_675 ?
O58_4 La1A 2.537(11) 13_675 ?
O59_4 La5A 2.414(14) 13_675 ?
O59_4 La5 2.428(15) 13_675 ?
C61_4 C66_4 1.379(10) . ?
C61_4 C62_4 1.399(11) . ?
C62_4 C63_4 1.390(11) . ?
C62_4 H62_4 0.9500 . ?
C63_4 C64_4 1.388(11) . ?
C63_4 H63_4 0.9500 . ?
C64_4 C65_4 1.387(11) . ?
C64_4 C67_4 1.502(12) . ?
C65_4 C66_4 1.375(10) . ?
C65_4 H65_4 0.9500 . ?
C66_4 H66_4 0.9500 . ?
C67_4 O69_4 1.256(10) . ?
C67_4 O68_4 1.275(10) . ?

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
_geom_angle_publ_flag
O59_1 La1 O58_4 92.5(4) . 13_675 ?
O59_1 La1 O58_3 151.4(5) . 13_675 ?
O58_4 La1 O58_3 93.0(4) 13_675 13_675 ?
O59_1 La1 O68_2 82.9(5) . . ?
O58_4 La1 O68_2 136.9(6) 13_675 . ?
O58_3 La1 O68_2 74.1(5) 13_675 . ?
O59_1 La1 O59_3 71.8(4) . . ?
O58_4 La1 O59_3 136.7(5) 13_675 . ?
O58_3 La1 O59_3 120.3(4) 13_675 . ?
O68_2 La1 O59_3 82.3(6) . . ?
O59_1 La1 O69_2 133.4(5) . 13_675 ?
O58_4 La1 O69_2 84.8(5) 13_675 13_675 ?
O58_3 La1 O69_2 75.1(5) 13_675 13_675 ?
O68_2 La1 O69_2 128.3(5) . 13_675 ?
O59_3 La1 O69_2 78.8(5) . 13_675 ?
O59_1 La1 C57_3 90.0(4) . . ?
O58_4 La1 C57_3 150.6(5) 13_675 . ?
O58_3 La1 C57_3 98.7(4) 13_675 . ?
O68_2 La1 C57_3 72.4(6) . . ?
O59_3 La1 C57_3 21.7(3) . . ?
O69_2 La1 C57_3 72.5(6) 13_675 . ?
O59_3 La1A O58_4 146.4(5) . 13_675 ?
O59_3 La1A O69A_2 100.0(8) . 13_675 ?
O58_4 La1A O69A_2 83.0(8) 13_675 13_675 ?
O59_3 La1A O11A 106.8(7) . . ?
O58_4 La1A O11A 87.0(8) 13_675 . ?
O69A_2 La1A O11A 144.7(12) 13_675 . ?
O59_3 La1A O59_1 70.9(5) . . ?
O58_4 La1A O59_1 85.2(4) 13_675 . ?
O69A_2 La1A O59_1 140.0(11) 13_675 . ?
O11A La1A O59_1 72.0(9) . . ?
O59_3 La1A O12A 83.0(9) . . ?
O58_4 La1A O12A 67.9(8) 13_675 . ?
O69A_2 La1A O12A 64.9(13) 13_675 . ?
O11A La1A O12A 140.0(12) . . ?
O59_1 La1A O12A 75.2(9) . . ?
O58_3 O12A La1A 123.7(18) 13_675 . ?
O48A_3 La2 O48A_3 64.7(9) . 10 ?
O48A_3 La2 O22 146.1(5) . . ?
O48A_3 La2 O22 146.1(5) 10 . ?
O48A_3 La2 O21 72.4(7) . 10 ?
O48A_3 La2 O21 47.4(8) 10 10 ?
O22 La2 O21 135.1(5) . 10 ?
O48A_3 La2 O21 47.4(8) . . ?
O48A_3 La2 O21 72.3(7) 10 . ?
O22 La2 O21 135.1(5) . . ?
O21 La2 O21 40.8(7) 10 . ?
O22 La2 O48_3 129.4(6) . . ?
O21 La2 O48_3 93.8(7) 10 . ?
O21 La2 O48_3 70.1(8) . . ?
O22 La2 O48_3 129.4(6) . 10 ?
O21 La2 O48_3 70.1(8) 10 10 ?
O21 La2 O48_3 93.8(7) . 10 ?
O48_3 La2 O48_3 71.1(9) . 10 ?
O48A_3 La2 O49_1 75.8(5) . . ?
O48A_3 La2 O49_1 140.5(5) 10 . ?
O22 La2 O49_1 72.3(2) . . ?
O21 La2 O49_1 120.3(5) 10 . ?
O21 La2 O49_1 80.9(4) . . ?
O48_3 La2 O49_1 71.1(5) . . ?
O48_3 La2 O49_1 141.3(5) 10 . ?
O48A_3 La2 O49_1 140.5(5) . 10 ?
O48A_3 La2 O49_1 75.8(5) 10 10 ?
O22 La2 O49_1 72.3(2) . 10 ?
O21 La2 O49_1 80.9(4) 10 10 ?
O21 La2 O49_1 120.3(5) . 10 ?
O48_3 La2 O49_1 141.3(5) . 10 ?
O48_3 La2 O49_1 71.1(5) 10 10 ?
O49_1 La2 O49_1 143.7(5) . 10 ?
O48A_3 La2 O48_1 89.6(6) . . ?
O48A_3 La2 O48_1 128.8(8) 10 . ?
O22 La2 O48_1 77.0(5) . . ?
O21 La2 O48_1 83.8(5) 10 . ?
O21 La2 O48_1 58.5(5) . . ?
O48_3 La2 O48_1 101.1(6) . . ?
O48_3 La2 O48_1 151.8(8) 10 . ?
O49_1 La2 O48_1 46.8(3) . . ?
O49_1 La2 O48_1 116.2(4) 10 . ?
O48A_3 La2 O48_1 128.8(8) . 10 ?
O48A_3 La2 O48_1 89.6(6) 10 10 ?
O22 La2 O48_1 77.0(5) . 10 ?
O21 La2 O48_1 58.5(5) 10 10 ?
O21 La2 O48_1 83.8(5) . 10 ?
O48_3 La2 O48_1 151.8(8) . 10 ?
O48_3 La2 O48_1 101.1(6) 10 10 ?
O49_1 La2 O48_1 116.2(4) . 10 ?
O49_1 La2 O48_1 46.8(3) 10 10 ?
O48_1 La2 O48_1 72.7(5) . 10 ?
O48A_3 La2 C47_1 82.9(5) . . ?
O48A_3 La2 C47_1 140.3(7) 10 . ?
O22 La2 C47_1 72.5(4) . . ?
O21 La2 C47_1 102.7(5) 10 . ?
O21 La2 C47_1 68.8(5) . . ?
O48_3 La2 C47_1 86.5(6) . . ?
O48_3 La2 C47_1 155.6(6) 10 . ?
O49_1 La2 C47_1 23.6(3) . . ?
O49_1 La2 C47_1 132.1(4) 10 . ?
O48_1 La2 C47_1 23.2(3) . . ?
O48_1 La2 C47_1 94.0(4) 10 . ?
O39_2 La3 O48_4 141.0(6) . 4_475 ?
O31 La3 O48_4 89.2(8) . 4_475 ?
O39_2 La3 O48_4 72.3(6) . 11_585 ?
O31 La3 O48_4 89.2(8) . 11_585 ?
O48_4 La3 O48_4 68.9(5) 4_475 11_585 ?
O39_2 La3 O38_2 49.5(4) . . ?
O48_4 La3 O38_2 121.2(6) 4_475 . ?
O48_4 La3 O38_2 84.0(6) 11_585 . ?
O31B La3B O31B 30.8(9) . 10 ?
O38_2 La3B O48_4 167.2(7) . 4_475 ?
O31B La3B O48_4 84.3(6) . 4_475 ?
O31B La3B O48_4 65.2(7) 10 4_475 ?
O38_2 La3B O48_4 99.6(6) . 11_585 ?
O31B La3B O48_4 65.2(7) . 11_585 ?
O31B La3B O48_4 84.3(6) 10 11_585 ?
O48_4 La3B O48_4 74.0(6) 4_475 11_585 ?
O38_2 La3B O39_2 51.8(4) . . ?
O48_4 La3B O39_2 132.3(6) 4_475 . ?
O48_4 La3B O39_2 69.7(5) 11_585 . ?
O31B O31B La3B 74.6(4) 10 . ?
O58A_2 La4 O38_3 99.8(8) . . ?
O58A_2 La4 O48_2 149.8(12) . 12_755 ?
O38_3 La4 O48_2 85.5(3) . 12_755 ?
O58A_2 La4 O68_4 69.5(12) . . ?
O38_3 La4 O68_4 76.8(3) . . ?
O48_2 La4 O68_4 140.0(3) 12_755 . ?
O38_3 La4 O58_2 110.2(4) . . ?
O48_2 La4 O58_2 147.0(6) 12_755 . ?
O68_4 La4 O58_2 73.0(6) . . ?
O58A_2 La4 O68_1 88.4(10) . 12_755 ?
O38_3 La4 O68_1 146.1(3) . 12_755 ?
O48_2 La4 O68_1 103.6(3) 12_755 12_755 ?
O68_4 La4 O68_1 75.5(3) . 12_755 ?
O58_2 La4 O68_1 79.7(4) . 12_755 ?
O58A_2 La4 O68_3 80.3(10) . 12_755 ?
O38_3 La4 O68_3 143.6(3) . 12_755 ?
O48_2 La4 O68_3 78.2(3) 12_755 12_755 ?
O68_4 La4 O68_3 134.3(3) . 12_755 ?
O58_2 La4 O68_3 72.1(5) . 12_755 ?
O68_1 La4 O68_3 70.1(3) 12_755 12_755 ?
O58A_2 La4 O38_1 77.7(11) . . ?
O38_3 La4 O38_1 72.8(4) . . ?
O48_2 La4 O38_1 75.6(3) 12_755 . ?
O68_4 La4 O38_1 130.0(3) . . ?
O58_2 La4 O38_1 81.5(5) . . ?
O68_1 La4 O38_1 140.9(3) 12_755 . ?
O68_3 La4 O38_1 71.7(3) 12_755 . ?
O58A_2 La4 O41 139.2(12) . . ?
O38_3 La4 O41 81.0(4) . . ?
O48_2 La4 O41 70.9(3) 12_755 . ?
O68_4 La4 O41 71.0(3) . . ?
O58_2 La4 O41 138.4(6) . . ?
O68_1 La4 O41 71.8(4) 12_755 . ?
O68_3 La4 O41 122.5(3) 12_755 . ?
O38_1 La4 O41 138.7(4) . . ?
O58_1 La5 O58_1 130.3(9) 7_545 . ?
O58_1 La5 O59_4 105.6(6) 7_545 13_675 ?
O58_1 La5 O59_4 91.4(5) . 13_675 ?
O58_1 La5 O59_4 91.4(5) 7_545 11_585 ?
O58_1 La5 O59_4 105.6(5) . 11_585 ?
O59_4 La5 O59_4 139.2(9) 13_675 11_585 ?
O58_1 La5 O51 78.2(7) 7_545 . ?
O58_1 La5 O51 150.2(7) . . ?
O59_4 La5 O51 69.6(7) 13_675 . ?
O59_4 La5 O51 78.3(7) 11_585 . ?
O58_1 La5 O51 150.2(7) 7_545 7_545 ?
O58_1 La5 O51 78.2(7) . 7_545 ?
O59_4 La5 O51 78.3(7) 13_675 7_545 ?
O59_4 La5 O51 69.6(7) 11_585 7_545 ?
O51 La5 O51 75.6(11) . 7_545 ?
O59_4 La5A O59_4 141.1(10) 11_585 13_675 ?
O59_4 La5A O52A 146.0(15) 11_585 . ?
O59_4 La5A O52A 72.0(15) 13_675 . ?
O59_4 La5A O52A 72.0(15) 11_585 7_545 ?
O59_4 La5A O52A 146.0(15) 13_675 7_545 ?
O52A La5A O52A 78(3) . 7_545 ?
O59_4 La5A O51A 86.3(14) 11_585 . ?
O59_4 La5A O51A 109.2(14) 13_675 . ?
O52A La5A O51A 70.3(17) . . ?
O52A La5A O51A 73.6(17) 7_545 . ?
O59_4 La5A O51A 109.2(14) 11_585 7_545 ?
O59_4 La5A O51A 86.3(14) 13_675 7_545 ?
O52A La5A O51A 73.6(17) . 7_545 ?
O52A La5A O51A 70.3(17) 7_545 7_545 ?
O51A La5A O51A 133(2) . 7_545 ?
O58_1 La5B O58_1 123.1(10) 7_545 . ?
O58_1 La5B O51B 77(3) 7_545 . ?
O58_1 La5B O51B 105(3) . . ?
O58_1 La5B O51B 105(3) 7_545 7_545 ?
O58_1 La5B O51B 77(3) . 7_545 ?
O51B La5B O51B 175(6) . 7_545 ?
O58_1 La5B O52B 131(2) 7_545 . ?
O58_1 La5B O52B 88.4(19) . . ?
O51B La5B O52B 57(4) . . ?
O51B La5B O52B 119(4) 7_545 . ?
O58_1 La5B O52B 88.4(19) 7_545 7_545 ?
O58_1 La5B O52B 131(2) . 7_545 ?
O51B La5B O52B 119(4) . 7_545 ?
O51B La5B O52B 57(4) 7_545 7_545 ?
O52B La5B O52B 98(5) . 7_545 ?
O39_4 La6 O60 121.2(9) . . ?
O39_4 La6 O61 90(2) . . ?
O60 La6 O61 109(2) . . ?
O39_4 La6 O38_4 49.8(7) . . ?
O60 La6 O38_4 75.5(9) . . ?
O61 La6 O38_4 125(2) . . ?
O39_4 La6 C37_4 26.0(5) . . ?
O60 La6 C37_4 95.5(9) . . ?
O61 La6 C37_4 103(2) . . ?
O38_4 La6 C37_4 26.1(4) . . ?
O39A_4 La6A O61A 62.1(9) . . ?
O39A_4 La6A O38A_4 50.2(4) . . ?
O61A La6A O38A_4 79.7(10) . . ?
O39A_4 La6A O60 109.0(7) . . ?
O61A La6A O60 70.6(10) . . ?
O38A_4 La6A O60 72.6(7) . . ?
O39A_4 La6A C37A_4 25.1(3) . . ?
O61A La6A C37A_4 68.8(9) . . ?
O38A_4 La6A C37A_4 25.2(3) . . ?
O60 La6A C37A_4 90.7(7) . . ?
O21 O21 La2 69.6(4) 10 . ?
C1_1 S1_1 C3_1 94.7(5) . . ?
C2_1 C1_1 S1_1 122.7(8) . . ?
C2_1 C1_1 S2_1 123.5(8) . . ?
S1_1 C1_1 S2_1 113.7(5) . . ?
C1_1 S2_1 C4_1 94.9(5) . . ?
C1_1 C2_1 S3_1 120.8(8) . . ?
C1_1 C2_1 S4_1 125.9(8) . . ?
S3_1 C2_1 S4_1 113.2(5) . . ?
C5_1 S3_1 C2_1 95.2(5) . . ?
C4_1 C3_1 C31_1 128.5(9) . . ?
C4_1 C3_1 S1_1 117.0(7) . . ?
C31_1 C3_1 S1_1 114.4(7) . . ?
C6_1 S4_1 C2_1 95.4(5) . . ?
C3_1 C4_1 C41_1 128.5(9) . . ?
C3_1 C4_1 S2_1 115.9(7) . . ?
C41_1 C4_1 S2_1 115.6(7) . . ?
C6_1 C5_1 C51_1 128.1(9) . . ?
C6_1 C5_1 S3_1 117.4(8) . . ?
C51_1 C5_1 S3_1 114.5(7) . . ?
C5_1 C6_1 C61_1 127.9(10) . . ?
C5_1 C6_1 S4_1 117.2(8) . . ?
C61_1 C6_1 S4_1 114.7(8) . . ?
C32_1 C31_1 C36_1 117.6(9) . . ?
C32_1 C31_1 C3_1 120.8(8) . . ?
C36_1 C31_1 C3_1 121.4(8) . . ?
C33_1 C32_1 C31_1 122.4(10) . . ?
C33_1 C32_1 H32_1 118.8 . . ?
C31_1 C32_1 H32_1 118.8 . . ?
C32_1 C33_1 C34_1 119.6(10) . . ?
C32_1 C33_1 H33_1 120.2 . . ?
C34_1 C33_1 H33_1 120.2 . . ?
C33_1 C34_1 C35_1 119.2(9) . . ?
C33_1 C34_1 C37_1 119.5(9) . . ?
C35_1 C34_1 C37_1 121.3(8) . . ?
C36_1 C35_1 C34_1 121.2(9) . . ?
C36_1 C35_1 H35_1 119.4 . . ?
C34_1 C35_1 H35_1 119.4 . . ?
C35_1 C36_1 C31_1 119.8(9) . . ?
C35_1 C36_1 H36_1 120.1 . . ?
C31_1 C36_1 H36_1 120.1 . . ?
O38_1 C37_1 O39_1 124.7(10) . . ?
O38_1 C37_1 C34_1 119.1(9) . . ?
O39_1 C37_1 C34_1 116.2(9) . . ?
C37_1 O38_1 La4 147.7(10) . . ?
C46_1 C41_1 C42_1 119.1(10) . . ?
C46_1 C41_1 C4_1 121.0(10) . . ?
C42_1 C41_1 C4_1 119.9(9) . . ?
C41_1 C42_1 C43_1 117.1(11) . . ?
C41_1 C42_1 H42_1 121.5 . . ?
C43_1 C42_1 H42_1 121.5 . . ?
C44_1 C43_1 C42_1 123.1(12) . . ?
C44_1 C43_1 H43_1 118.4 . . ?
C42_1 C43_1 H43_1 118.4 . . ?
C45_1 C44_1 C43_1 117.9(11) . . ?
C45_1 C44_1 C47_1 117.4(11) . . ?
C43_1 C44_1 C47_1 124.1(11) . . ?
C46_1 C45_1 C44_1 120.3(12) . . ?
C46_1 C45_1 H45_1 119.8 . . ?
C44_1 C45_1 H45_1 119.8 . . ?
C45_1 C46_1 C41_1 122.3(11) . . ?
C45_1 C46_1 H46_1 118.8 . . ?
C41_1 C46_1 H46_1 118.8 . . ?
O48_1 C47_1 O49_1 115.9(14) . . ?
O48_1 C47_1 C44_1 117.9(12) . . ?
O49_1 C47_1 C44_1 121.5(12) . . ?
O48_1 C47_1 La2 59.0(9) . . ?
O49_1 C47_1 La2 57.0(7) . . ?
C44_1 C47_1 La2 161.5(12) . . ?
C47_1 O48_1 La2 97.8(10) . . ?
C47_1 O49_1 La2 99.4(9) . . ?
C56_1 C51_1 C52_1 119.3(10) . . ?
C56_1 C51_1 C5_1 121.4(10) . . ?
C52_1 C51_1 C5_1 119.3(9) . . ?
C53_1 C52_1 C51_1 118.7(11) . . ?
C53_1 C52_1 H52_1 120.7 . . ?
C51_1 C52_1 H52_1 120.7 . . ?
C52_1 C53_1 C54_1 121.5(12) . . ?
C52_1 C53_1 H53_1 119.3 . . ?
C54_1 C53_1 H53_1 119.3 . . ?
C55_1 C54_1 C53_1 120.4(11) . . ?
C55_1 C54_1 C57_1 117.5(11) . . ?
C53_1 C54_1 C57_1 122.1(11) . . ?
C54_1 C55_1 C56_1 118.5(12) . . ?
C54_1 C55_1 H55_1 120.8 . . ?
C56_1 C55_1 H55_1 120.8 . . ?
C55_1 C56_1 C51_1 121.7(12) . . ?
C55_1 C56_1 H56_1 119.1 . . ?
C51_1 C56_1 H56_1 119.1 . . ?
O58_1 C57_1 O59_1 122.4(15) . . ?
O58_1 C57_1 C54_1 114.5(13) . . ?
O59_1 C57_1 C54_1 122.9(13) . . ?
C57_1 O58_1 La5 123.3(17) . . ?
C57_1 O58_1 La5B 165.3(13) . . ?
C57_1 O59_1 La1 144.9(15) . . ?
C57_1 O59_1 La1A 177.2(12) . . ?
C66_1 C61_1 C62_1 117.1(9) . . ?
C66_1 C61_1 C6_1 121.0(8) . . ?
C62_1 C61_1 C6_1 121.7(8) . . ?
C63_1 C62_1 C61_1 121.2(9) . . ?
C63_1 C62_1 H62_1 119.4 . . ?
C61_1 C62_1 H62_1 119.4 . . ?
C64_1 C63_1 C62_1 121.4(9) . . ?
C64_1 C63_1 H63_1 119.3 . . ?
C62_1 C63_1 H63_1 119.3 . . ?
C63_1 C64_1 C65_1 118.5(9) . . ?
C63_1 C64_1 C67_1 121.6(8) . . ?
C65_1 C64_1 C67_1 119.8(8) . . ?
C66_1 C65_1 C64_1 120.2(9) . . ?
C66_1 C65_1 H65_1 119.9 . . ?
C64_1 C65_1 H65_1 119.9 . . ?
C65_1 C66_1 C61_1 121.4(9) . . ?
C65_1 C66_1 H66_1 119.3 . . ?
C61_1 C66_1 H66_1 119.3 . . ?
O68_1 C67_1 O69_1 125.0(10) . . ?
O68_1 C67_1 C64_1 117.4(8) . . ?
O69_1 C67_1 C64_1 117.6(9) . . ?
C67_1 O68_1 La4 143.9(9) . 12_765 ?
C1_2 S1_2 C3_2 95.1(8) . . ?
C2_2 C1_2 S1_2 126.4(14) . . ?
C2_2 C1_2 S2_2 121.6(14) . . ?
S1_2 C1_2 S2_2 112.0(10) . . ?
C4_2 S2_2 C1_2 97.1(9) . . ?
C1_2 C2_2 S4_2 126.6(14) . . ?
C1_2 C2_2 S3_2 119.8(15) . . ?
S4_2 C2_2 S3_2 113.7(10) . . ?
C5_2 S3_2 C2_2 95.7(9) . . ?
C4_2 C3_2 C31_2 127.3(15) . . ?
C4_2 C3_2 S1_2 115.3(15) . . ?
C31_2 C3_2 S1_2 116.6(10) . . ?
C2_2 S4_2 C6_2 95.5(9) . . ?
C3_2 C4_2 C41_2 121(2) . . ?
C3_2 C4_2 S2_2 117.4(15) . . ?
C41_2 C4_2 S2_2 120.6(13) . . ?
C6_2 C5_2 C51_2 130.3(18) . . ?
C6_2 C5_2 S3_2 117.0(14) . . ?
C51_2 C5_2 S3_2 112.7(14) . . ?
C5_2 C6_2 C61_2 127.9(17) . . ?
C5_2 C6_2 S4_2 117.4(15) . . ?
C61_2 C6_2 S4_2 114.6(15) . . ?
C1A_2 S1A_2 C3A_2 97.3(17) . . ?
C2A_2 C1A_2 S1A_2 124(3) . . ?
C2A_2 C1A_2 S2A_2 121(3) . . ?
S1A_2 C1A_2 S2A_2 114(2) . . ?
C4A_2 S2A_2 C1A_2 94.8(19) . . ?
C4A_2 S2A_2 C41_2 41.4(13) . . ?
C1A_2 S2A_2 C41_2 136.1(16) . . ?
C1A_2 C2A_2 S3A_2 123(3) . . ?
C1A_2 C2A_2 S4A_2 123(3) . . ?
S3A_2 C2A_2 S4A_2 115(2) . . ?
C2A_2 S3A_2 C5A_2 96.8(19) . . ?
C4A_2 C3A_2 C31A_2 136(3) . . ?
C4A_2 C3A_2 S1A_2 110(3) . . ?
C31A_2 C3A_2 S1A_2 114(2) . . ?
C2A_2 S4A_2 C6A_2 98.4(19) . . ?
C3A_2 C4A_2 C41_2 146(4) . . ?
C3A_2 C4A_2 S2A_2 122(3) . . ?
C41_2 C4A_2 S2A_2 91(2) . . ?
C51A_2 C5A_2 C6A_2 124(4) . . ?
C51A_2 C5A_2 S3A_2 117(3) . . ?
C6A_2 C5A_2 S3A_2 118(3) . . ?
C61A_2 C6A_2 C5A_2 129(4) . . ?
C61A_2 C6A_2 S4A_2 121(3) . . ?
C5A_2 C6A_2 S4A_2 110(3) . . ?
C32_2 C31_2 C36_2 121.7(14) . . ?
C32_2 C31_2 C3_2 119.4(12) . . ?
C36_2 C31_2 C3_2 118.3(13) . . ?
C31_2 C32_2 C33_2 118.4(14) . . ?
C31_2 C32_2 H32_2 120.8 . . ?
C33_2 C32_2 H32_2 120.8 . . ?
C34_2 C33_2 C32_2 118.7(14) . . ?
C34_2 C33_2 H33_2 120.6 . . ?
C32_2 C33_2 H33_2 120.6 . . ?
C33_2 C34_2 C35_2 124.0(14) . . ?
C33_2 C34_2 C37_2 122.5(13) . . ?
C35_2 C34_2 C37_2 113.4(12) . . ?
C36_2 C35_2 C34_2 115.4(14) . . ?
C36_2 C35_2 H35_2 122.3 . . ?
C34_2 C35_2 H35_2 122.3 . . ?
C35_2 C36_2 C31_2 121.2(14) . . ?
C35_2 C36_2 H36_2 119.4 . . ?
C31_2 C36_2 H36_2 119.4 . . ?
O38_2 C37_2 O39_2 129.3(16) . . ?
O38_2 C37_2 C34_2 118.5(14) . . ?
O39_2 C37_2 C34_2 111.8(13) . . ?
C36A_2 C31A_2 C32A_2 118.6(18) . . ?
C36A_2 C31A_2 C3A_2 122(2) . . ?
C32A_2 C31A_2 C3A_2 120(2) . . ?
C33A_2 C32A_2 C31A_2 119.1(18) . . ?
C33A_2 C32A_2 H32A_2 120.4 . . ?
C31A_2 C32A_2 H32A_2 120.4 . . ?
C32A_2 C33A_2 C34A_2 122.2(17) . . ?
C32A_2 C33A_2 H33A_2 118.9 . . ?
C34A_2 C33A_2 H33A_2 118.9 . . ?
C33A_2 C34A_2 C35A_2 118.2(16) . . ?
C33A_2 C34A_2 C37A_2 120.9(15) . . ?
C35A_2 C34A_2 C37A_2 120.0(15) . . ?
C36A_2 C35A_2 C34A_2 117.7(17) . . ?
C36A_2 C35A_2 H35A_2 121.2 . . ?
C34A_2 C35A_2 H35A_2 121.2 . . ?
C35A_2 C36A_2 C31A_2 122.4(18) . . ?
C35A_2 C36A_2 H36A_2 118.8 . . ?
C31A_2 C36A_2 H36A_2 118.8 . . ?
O38A_2 C37A_2 O39A_2 127(2) . . ?
O38A_2 C37A_2 C34A_2 118.4(17) . . ?
O39A_2 C37A_2 C34A_2 115.0(17) . . ?
C37A_2 O39A_2 O39A_2 132.6(14) . 10 ?
C46_2 C41_2 C42_2 119.6(10) . . ?
C46_2 C41_2 C4A_2 102.5(19) . . ?
C42_2 C41_2 C4A_2 137.2(19) . . ?
C46_2 C41_2 C4_2 125.4(13) . . ?
C42_2 C41_2 C4_2 114.4(13) . . ?
C46_2 C41_2 S2A_2 137.9(9) . . ?
C42_2 C41_2 S2A_2 97.8(8) . . ?
C4A_2 C41_2 S2A_2 47.2(17) . . ?
C43_2 C42_2 C41_2 119.3(11) . . ?
C43_2 C42_2 H42_2 120.4 . . ?
C41_2 C42_2 H42_2 120.4 . . ?
C42_2 C43_2 C44_2 121.5(11) . . ?
C42_2 C43_2 H43_2 119.3 . . ?
C44_2 C43_2 H43_2 119.3 . . ?
C45_2 C44_2 C43_2 119.2(10) . . ?
C45_2 C44_2 C47_2 121.1(10) . . ?
C43_2 C44_2 C47_2 119.5(9) . . ?
C44_2 C45_2 C46_2 119.3(11) . . ?
C44_2 C45_2 H45_2 120.4 . . ?
C46_2 C45_2 H45_2 120.4 . . ?
C41_2 C46_2 C45_2 120.8(11) . . ?
C41_2 C46_2 H46_2 119.6 . . ?
C45_2 C46_2 H46_2 119.6 . . ?
O48_2 C47_2 O49_2 123.3(10) . . ?
O48_2 C47_2 C44_2 117.7(10) . . ?
O49_2 C47_2 C44_2 118.9(10) . . ?
C47_2 O48_2 La4 161.5(10) . 12_765 ?
C47_2 O49_2 H49_2 117(10) . . ?
C52_2 C51_2 C56_2 118.8(13) . . ?
C52_2 C51_2 C5_2 121.3(14) . . ?
C56_2 C51_2 C5_2 119.6(14) . . ?
C53_2 C52_2 C51_2 121.0(13) . . ?
C53_2 C52_2 H52_2 119.5 . . ?
C51_2 C52_2 H52_2 119.5 . . ?
C52_2 C53_2 C54_2 119.4(13) . . ?
C52_2 C53_2 H53_2 120.3 . . ?
C54_2 C53_2 H53_2 120.3 . . ?
C55_2 C54_2 C53_2 119.1(12) . . ?
C55_2 C54_2 C57_2 121.4(12) . . ?
C53_2 C54_2 C57_2 119.2(12) . . ?
C56_2 C55_2 C54_2 119.8(14) . . ?
C56_2 C55_2 H55_2 120.1 . . ?
C54_2 C55_2 H55_2 120.1 . . ?
C55_2 C56_2 C51_2 120.6(14) . . ?
C55_2 C56_2 H56_2 119.7 . . ?
C51_2 C56_2 H56_2 119.7 . . ?
O59_2 C57_2 O58_2 124.7(15) . . ?
O59_2 C57_2 C54_2 117.3(13) . . ?
O58_2 C57_2 C54_2 117.9(13) . . ?
C57_2 O58_2 La4 146(2) . . ?
C52A_2 C51A_2 C56A_2 121.1(18) . . ?
C52A_2 C51A_2 C5A_2 116(3) . . ?
C56A_2 C51A_2 C5A_2 122(3) . . ?
C53A_2 C52A_2 C51A_2 119.8(18) . . ?
C53A_2 C52A_2 H52A_2 120.1 . . ?
C51A_2 C52A_2 H52A_2 120.1 . . ?
C52A_2 C53A_2 C54A_2 119.9(17) . . ?
C52A_2 C53A_2 H53A_2 120.1 . . ?
C54A_2 C53A_2 H53A_2 120.1 . . ?
C55A_2 C54A_2 C53A_2 119.8(16) . . ?
C55A_2 C54A_2 C57A_2 120.8(17) . . ?
C53A_2 C54A_2 C57A_2 118.8(16) . . ?
C56A_2 C55A_2 C54A_2 119.8(17) . . ?
C56A_2 C55A_2 H55A_2 120.1 . . ?
C54A_2 C55A_2 H55A_2 120.1 . . ?
C55A_2 C56A_2 C51A_2 119.5(17) . . ?
C55A_2 C56A_2 H56A_2 120.2 . . ?
C51A_2 C56A_2 H56A_2 120.2 . . ?
O59A_2 C57A_2 O58A_2 125(2) . . ?
O59A_2 C57A_2 C54A_2 118.1(18) . . ?
O58A_2 C57A_2 C54A_2 116.4(18) . . ?
C57A_2 O58A_2 La4 151(3) . . ?
C62_2 C61_2 C66_2 118.5(14) . . ?
C62_2 C61_2 C6_2 120.3(14) . . ?
C66_2 C61_2 C6_2 121.2(14) . . ?
C61_2 C62_2 C63_2 120.8(14) . . ?
C61_2 C62_2 H62_2 119.6 . . ?
C63_2 C62_2 H62_2 119.6 . . ?
C64_2 C63_2 C62_2 120.6(14) . . ?
C64_2 C63_2 H63_2 119.7 . . ?
C62_2 C63_2 H63_2 119.7 . . ?
C63_2 C64_2 C65_2 118.9(13) . . ?
C63_2 C64_2 C67_2 119.2(12) . . ?
C65_2 C64_2 C67_2 121.9(12) . . ?
C66_2 C65_2 C64_2 120.3(13) . . ?
C66_2 C65_2 H65_2 119.8 . . ?
C64_2 C65_2 H65_2 119.8 . . ?
C65_2 C66_2 C61_2 120.7(13) . . ?
C65_2 C66_2 H66_2 119.7 . . ?
C61_2 C66_2 H66_2 119.7 . . ?
O68_2 C67_2 O69_2 125.6(16) . . ?
O68_2 C67_2 C64_2 114.8(13) . . ?
O69_2 C67_2 C64_2 118.2(13) . . ?
C67_2 O68_2 La1 137(2) . . ?
C67_2 O69_2 La1 122.2(18) . 13_675 ?
C6A_2 C61A_2 C62A_2 120(3) . . ?
C6A_2 C61A_2 C66A_2 123(3) . . ?
C62A_2 C61A_2 C66A_2 117.3(19) . . ?
C63A_2 C62A_2 C61A_2 122.3(19) . . ?
C63A_2 C62A_2 H62A_2 118.9 . . ?
C61A_2 C62A_2 H62A_2 118.9 . . ?
C62A_2 C63A_2 C64A_2 120.1(18) . . ?
C62A_2 C63A_2 H63A_2 120.0 . . ?
C64A_2 C63A_2 H63A_2 120.0 . . ?
C65A_2 C64A_2 C63A_2 118.5(17) . . ?
C65A_2 C64A_2 C67A_2 122.5(18) . . ?
C63A_2 C64A_2 C67A_2 118.9(17) . . ?
C66A_2 C65A_2 C64A_2 120.6(18) . . ?
C66A_2 C65A_2 H65A_2 119.7 . . ?
C64A_2 C65A_2 H65A_2 119.7 . . ?
C65A_2 C66A_2 C61A_2 121.2(18) . . ?
C65A_2 C66A_2 H66A_2 119.4 . . ?
C61A_2 C66A_2 H66A_2 119.4 . . ?
O68A_2 C67A_2 O69A_2 125(3) . . ?
O68A_2 C67A_2 C64A_2 115(2) . . ?
O69A_2 C67A_2 C64A_2 116.2(19) . . ?
C67A_2 O69A_2 La1A 176(4) . 13_675 ?
C3_3 S1_3 C1_3 95.9(5) . . ?
C2_3 C1_3 S2_3 124.5(8) . . ?
C2_3 C1_3 S1_3 121.1(8) . . ?
S2_3 C1_3 S1_3 114.4(6) . . ?
C1_3 S2_3 C4_3 95.5(5) . . ?
C1_3 C2_3 S3_3 124.0(9) . . ?
C1_3 C2_3 S4_3 122.6(8) . . ?
S3_3 C2_3 S4_3 113.4(7) . . ?
C2_3 S3_3 C5_3 95.9(6) . . ?
C4_3 C3_3 C31_3 126.8(11) . . ?
C4_3 C3_3 S1_3 117.3(9) . . ?
C31_3 C3_3 S1_3 115.7(8) . . ?
C6_3 S4_3 C2_3 94.3(5) . . ?
C3_3 C4_3 C41A_3 129.2(15) . . ?
C3_3 C4_3 C41_3 125(2) . . ?
C3_3 C4_3 S2_3 115.7(9) . . ?
C41A_3 C4_3 S2_3 114.9(13) . . ?
C41_3 C4_3 S2_3 119.1(18) . . ?
C6_3 C5_3 C51_3 131.4(11) . . ?
C6_3 C5_3 S3_3 114.9(9) . . ?
C51_3 C5_3 S3_3 113.7(8) . . ?
C5_3 C6_3 C61_3 127.3(11) . . ?
C5_3 C6_3 S4_3 118.2(9) . . ?
C61_3 C6_3 S4_3 114.4(8) . . ?
C36_3 C31_3 C32_3 118.9(10) . . ?
C36_3 C31_3 C3_3 120.5(9) . . ?
C32_3 C31_3 C3_3 120.0(10) . . ?
C33_3 C32_3 C31_3 120.1(11) . . ?
C33_3 C32_3 H32_3 119.9 . . ?
C31_3 C32_3 H32_3 119.9 . . ?
C34_3 C33_3 C32_3 121.5(11) . . ?
C34_3 C33_3 H33_3 119.2 . . ?
C32_3 C33_3 H33_3 119.2 . . ?
C33_3 C34_3 C35_3 117.8(11) . . ?
C33_3 C34_3 C37_3 120.2(10) . . ?
C35_3 C34_3 C37_3 121.8(10) . . ?
C36_3 C35_3 C34_3 121.4(11) . . ?
C36_3 C35_3 H35_3 119.3 . . ?
C34_3 C35_3 H35_3 119.3 . . ?
C35_3 C36_3 C31_3 120.1(11) . . ?
C35_3 C36_3 H36_3 119.9 . . ?
C31_3 C36_3 H36_3 119.9 . . ?
O39_3 C37_3 O38_3 125.7(13) . . ?
O39_3 C37_3 C34_3 117.1(11) . . ?
O38_3 C37_3 C34_3 117.1(11) . . ?
C37_3 O38_3 La4 162.8(11) . . ?
C46_3 C41_3 C42_3 117.7(19) . . ?
C46_3 C41_3 C4_3 116.6(18) . . ?
C42_3 C41_3 C4_3 125.7(19) . . ?
C43_3 C42_3 C41_3 120.7(17) . . ?
C43_3 C42_3 H42_3 119.6 . . ?
C41_3 C42_3 H42_3 119.6 . . ?
C44_3 C43_3 C42_3 120.8(17) . . ?
C44_3 C43_3 H43_3 119.6 . . ?
C42_3 C43_3 H43_3 119.6 . . ?
C43_3 C44_3 C45_3 118.7(18) . . ?
C43_3 C44_3 C47_3 119.6(18) . . ?
C45_3 C44_3 C47_3 119.3(17) . . ?
C44_3 C45_3 C46_3 121.0(18) . . ?
C44_3 C45_3 H45_3 119.5 . . ?
C46_3 C45_3 H45_3 119.5 . . ?
C45_3 C46_3 C41_3 120.3(18) . . ?
C45_3 C46_3 H46_3 119.9 . . ?
C41_3 C46_3 H46_3 119.9 . . ?
O49_3 C47_3 O48_3 126(2) . . ?
O49_3 C47_3 C44_3 117.4(19) . . ?
O48_3 C47_3 C44_3 111.3(19) . . ?
C47_3 O48_3 La2 135(3) . . ?
C46A_3 C41A_3 C42A_3 122(2) . . ?
C46A_3 C41A_3 C4_3 119(2) . . ?
C42A_3 C41A_3 C4_3 119.5(19) . . ?
C43A_3 C42A_3 C41A_3 117.5(18) . . ?
C43A_3 C42A_3 H42A_3 121.2 . . ?
C41A_3 C42A_3 H42A_3 121.2 . . ?
C44A_3 C43A_3 C42A_3 123.0(19) . . ?
C44A_3 C43A_3 H43A_3 118.5 . . ?
C42A_3 C43A_3 H43A_3 118.5 . . ?
C43A_3 C44A_3 C45A_3 120(2) . . ?
C43A_3 C44A_3 C47A_3 121(2) . . ?
C45A_3 C44A_3 C47A_3 119(2) . . ?
C44A_3 C45A_3 C46A_3 119(2) . . ?
C44A_3 C45A_3 H45A_3 120.6 . . ?
C46A_3 C45A_3 H45A_3 120.6 . . ?
C41A_3 C46A_3 C45A_3 119(2) . . ?
C41A_3 C46A_3 H46A_3 120.4 . . ?
C45A_3 C46A_3 H46A_3 120.4 . . ?
O48A_3 C47A_3 O49A_3 109(3) . . ?
O48A_3 C47A_3 C44A_3 124(2) . . ?
O49A_3 C47A_3 C44A_3 120(2) . . ?
C47A_3 O48A_3 La2 163(3) . . ?
C56_3 C51_3 C52_3 118.9(11) . . ?
C56_3 C51_3 C5_3 122.0(10) . . ?
C52_3 C51_3 C5_3 119.2(10) . . ?
C53_3 C52_3 C51_3 122.1(12) . . ?
C53_3 C52_3 H52_3 119.0 . . ?
C51_3 C52_3 H52_3 119.0 . . ?
C54_3 C53_3 C52_3 120.7(12) . . ?
C54_3 C53_3 H53_3 119.7 . . ?
C52_3 C53_3 H53_3 119.7 . . ?
C53_3 C54_3 C55_3 118.2(12) . . ?
C53_3 C54_3 C57_3 119.1(11) . . ?
C55_3 C54_3 C57_3 122.7(11) . . ?
C54_3 C55_3 C56_3 122.8(12) . . ?
C54_3 C55_3 H55_3 118.6 . . ?
C56_3 C55_3 H55_3 118.6 . . ?
C51_3 C56_3 C55_3 117.3(12) . . ?
C51_3 C56_3 H56_3 121.4 . . ?
C55_3 C56_3 H56_3 121.4 . . ?
O59_3 C57_3 O58_3 127.3(17) . . ?
O59_3 C57_3 C54_3 113.5(13) . . ?
O58_3 C57_3 C54_3 118.0(13) . . ?
O59_3 C57_3 La1 51.5(9) . . ?
O58_3 C57_3 La1 75.8(10) . . ?
C54_3 C57_3 La1 160.8(12) . . ?
C57_3 O58_3 O12A 158(2) . 13_675 ?
C57_3 O58_3 La1 173.3(15) . 13_675 ?
C57_3 O59_3 La1A 124.9(12) . . ?
C57_3 O59_3 La1 106.8(11) . . ?
C66_3 C61_3 C62_3 117.5(10) . . ?
C66_3 C61_3 C6_3 123.8(10) . . ?
C62_3 C61_3 C6_3 118.8(10) . . ?
C63_3 C62_3 C61_3 121.4(11) . . ?
C63_3 C62_3 H62_3 119.3 . . ?
C61_3 C62_3 H62_3 119.3 . . ?
C62_3 C63_3 C64_3 120.5(11) . . ?
C62_3 C63_3 H63_3 119.8 . . ?
C64_3 C63_3 H63_3 119.8 . . ?
C65_3 C64_3 C63_3 118.0(10) . . ?
C65_3 C64_3 C67_3 122.0(10) . . ?
C63_3 C64_3 C67_3 120.0(10) . . ?
C64_3 C65_3 C66_3 122.0(12) . . ?
C64_3 C65_3 H65_3 119.0 . . ?
C66_3 C65_3 H65_3 119.0 . . ?
C65_3 C66_3 C61_3 120.6(11) . . ?
C65_3 C66_3 H66_3 119.7 . . ?
C61_3 C66_3 H66_3 119.7 . . ?
O69_3 C67_3 O68_3 125.4(11) . . ?
O69_3 C67_3 C64_3 116.3(10) . . ?
O68_3 C67_3 C64_3 118.3(10) . . ?
C67_3 O68_3 La4 142.9(9) . 12_765 ?
C67_3 O69_3 H69_3 116(10) . . ?
C3_4 S1_4 C1_4 95.8(5) . . ?
C2_4 C1_4 S2_4 123.2(8) . . ?
C2_4 C1_4 S1_4 124.2(8) . . ?
S2_4 C1_4 S1_4 112.6(5) . . ?
C1_4 S2_4 C4_4 96.6(5) . . ?
C1_4 C2_4 S3_4 123.6(8) . . ?
C1_4 C2_4 S4_4 123.6(8) . . ?
S3_4 C2_4 S4_4 112.7(5) . . ?
C2_4 S3_4 C5_4 95.9(5) . . ?
C4_4 C3_4 C31_4 132.0(18) . . ?
C4_4 C3_4 C31A_4 126.1(11) . . ?
C4_4 C3_4 S1_4 118.7(7) . . ?
C31_4 C3_4 S1_4 107.9(18) . . ?
C31A_4 C3_4 S1_4 115.2(9) . . ?
C2_4 S4_4 C6_4 95.6(5) . . ?
C3_4 C4_4 C41_4 128.3(9) . . ?
C3_4 C4_4 S2_4 115.6(8) . . ?
C41_4 C4_4 S2_4 116.0(7) . . ?
C6_4 C5_4 C51_4 129.6(9) . . ?
C6_4 C5_4 S3_4 116.5(7) . . ?
C51_4 C5_4 S3_4 113.5(7) . . ?
C5_4 C6_4 C61_4 126.8(9) . . ?
C5_4 C6_4 S4_4 116.9(7) . . ?
C61_4 C6_4 S4_4 116.3(7) . . ?
C32_4 C31_4 C36_4 118.1(18) . . ?
C32_4 C31_4 C3_4 122(2) . . ?
C36_4 C31_4 C3_4 120(2) . . ?
C33_4 C32_4 C31_4 121.2(18) . . ?
C33_4 C32_4 H32_4 119.4 . . ?
C31_4 C32_4 H32_4 119.4 . . ?
C34_4 C33_4 C32_4 120.4(18) . . ?
C34_4 C33_4 H33_4 119.8 . . ?
C32_4 C33_4 H33_4 119.8 . . ?
C33_4 C34_4 C35_4 119.1(17) . . ?
C33_4 C34_4 C37_4 119.8(16) . . ?
C35_4 C34_4 C37_4 121.0(17) . . ?
C34_4 C35_4 C36_4 120.2(18) . . ?
C34_4 C35_4 H35_4 119.9 . . ?
C36_4 C35_4 H35_4 119.9 . . ?
C31_4 C36_4 C35_4 120.9(19) . . ?
C31_4 C36_4 H36_4 119.6 . . ?
C35_4 C36_4 H36_4 119.6 . . ?
O39_4 C37_4 O38_4 121(3) . . ?
O39_4 C37_4 C34_4 118(2) . . ?
O38_4 C37_4 C34_4 118.0(19) . . ?
O39_4 C37_4 La6 59(2) . . ?
O38_4 C37_4 La6 70.1(18) . . ?
C34_4 C37_4 La6 167(3) . . ?
C37_4 O38_4 La6 83.8(19) . . ?
C37_4 O39_4 La6 95(2) . . ?
C32A_4 C31A_4 C36A_4 117.2(12) . . ?
C32A_4 C31A_4 C3_4 123.0(12) . . ?
C36A_4 C31A_4 C3_4 119.4(11) . . ?
C31A_4 C32A_4 C33A_4 123.1(13) . . ?
C31A_4 C32A_4 H32A_4 118.5 . . ?
C33A_4 C32A_4 H32A_4 118.5 . . ?
C34A_4 C33A_4 C32A_4 118.2(12) . . ?
C34A_4 C33A_4 H33A_4 120.9 . . ?
C32A_4 C33A_4 H33A_4 120.9 . . ?
C33A_4 C34A_4 C35A_4 120.1(12) . . ?
C33A_4 C34A_4 C37A_4 120.5(11) . . ?
C35A_4 C34A_4 C37A_4 119.4(12) . . ?
C34A_4 C35A_4 C36A_4 120.8(14) . . ?
C34A_4 C35A_4 H35A_4 119.6 . . ?
C36A_4 C35A_4 H35A_4 119.6 . . ?
C35A_4 C36A_4 C31A_4 120.3(13) . . ?
C35A_4 C36A_4 H36A_4 119.8 . . ?
C31A_4 C36A_4 H36A_4 119.8 . . ?
O39A_4 C37A_4 O38A_4 123.1(15) . . ?
O39A_4 C37A_4 C34A_4 118.0(13) . . ?
O38A_4 C37A_4 C34A_4 118.6(13) . . ?
O39A_4 C37A_4 La6A 60.4(9) . . ?
O38A_4 C37A_4 La6A 62.7(9) . . ?
C34A_4 C37A_4 La6A 173(2) . . ?
C37A_4 O38A_4 La6A 92.1(10) . . ?
C37A_4 O39A_4 La6A 94.5(11) . . ?
C46_4 C41_4 C42_4 120.3(9) . . ?
C46_4 C41_4 C4_4 120.4(9) . . ?
C42_4 C41_4 C4_4 119.3(8) . . ?
C41_4 C42_4 C43_4 119.9(9) . . ?
C41_4 C42_4 H42_4 120.1 . . ?
C43_4 C42_4 H42_4 120.1 . . ?
C44_4 C43_4 C42_4 119.8(10) . . ?
C44_4 C43_4 H43_4 120.1 . . ?
C42_4 C43_4 H43_4 120.1 . . ?
C45_4 C44_4 C43_4 120.3(9) . . ?
C45_4 C44_4 C47_4 119.5(9) . . ?
C43_4 C44_4 C47_4 120.2(9) . . ?
C44_4 C45_4 C46_4 120.2(10) . . ?
C44_4 C45_4 H45_4 119.9 . . ?
C46_4 C45_4 H45_4 119.9 . . ?
C41_4 C46_4 C45_4 119.4(10) . . ?
C41_4 C46_4 H46_4 120.3 . . ?
C45_4 C46_4 H46_4 120.3 . . ?
O48_4 C47_4 O49_4 126.8(11) . . ?
O48_4 C47_4 C44_4 114.1(10) . . ?
O49_4 C47_4 C44_4 118.8(10) . . ?
C47_4 O48_4 La3B 157.7(10) . 11_685 ?
C47_4 O48_4 La3 159.2(14) . 11_685 ?
C52_4 C51_4 C56_4 116.2(11) . . ?
C52_4 C51_4 C5_4 127.2(10) . . ?
C56_4 C51_4 C5_4 116.3(9) . . ?
C51_4 C52_4 C53_4 119.1(11) . . ?
C51_4 C52_4 H52_4 120.5 . . ?
C53_4 C52_4 H52_4 120.5 . . ?
C54_4 C53_4 C52_4 121.4(12) . . ?
C54_4 C53_4 H53_4 119.3 . . ?
C52_4 C53_4 H53_4 119.3 . . ?
C53_4 C54_4 C55_4 119.5(12) . . ?
C53_4 C54_4 C57_4 123.2(12) . . ?
C55_4 C54_4 C57_4 117.1(11) . . ?
C56_4 C55_4 C54_4 116.4(13) . . ?
C56_4 C55_4 H55_4 121.8 . . ?
C54_4 C55_4 H55_4 121.8 . . ?
C55_4 C56_4 C51_4 126.3(13) . . ?
C55_4 C56_4 H56_4 116.8 . . ?
C51_4 C56_4 H56_4 116.8 . . ?
O58_4 C57_4 O59_4 125.2(15) . . ?
O58_4 C57_4 C54_4 113.4(12) . . ?
O59_4 C57_4 C54_4 120.7(12) . . ?
C57_4 O58_4 La1 133.6(11) . 13_675 ?
C57_4 O58_4 La1A 128.7(11) . 13_675 ?
C57_4 O59_4 La5A 158.0(17) . 13_675 ?
C57_4 O59_4 La5 160.4(18) . 13_675 ?
C66_4 C61_4 C62_4 119.8(8) . . ?
C66_4 C61_4 C6_4 122.5(8) . . ?
C62_4 C61_4 C6_4 117.6(8) . . ?
C63_4 C62_4 C61_4 118.6(9) . . ?
C63_4 C62_4 H62_4 120.7 . . ?
C61_4 C62_4 H62_4 120.7 . . ?
C64_4 C63_4 C62_4 121.4(9) . . ?
C64_4 C63_4 H63_4 119.3 . . ?
C62_4 C63_4 H63_4 119.3 . . ?
C65_4 C64_4 C63_4 118.7(9) . . ?
C65_4 C64_4 C67_4 121.7(8) . . ?
C63_4 C64_4 C67_4 119.6(8) . . ?
C66_4 C65_4 C64_4 120.5(9) . . ?
C66_4 C65_4 H65_4 119.8 . . ?
C64_4 C65_4 H65_4 119.8 . . ?
C65_4 C66_4 C61_4 120.9(9) . . ?
C65_4 C66_4 H66_4 119.6 . . ?
C61_4 C66_4 H66_4 119.6 . . ?
O69_4 C67_4 O68_4 123.2(9) . . ?
O69_4 C67_4 C64_4 118.6(9) . . ?
O68_4 C67_4 C64_4 118.2(9) . . ?
C67_4 O68_4 La4 143.2(9) . . ?

_refine_diff_density_max         2.839
_refine_diff_density_min         -2.718
_refine_diff_density_rms         0.137



_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_preparation       Semiconducting
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LX2_2_8_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2309r6
_database_code_depnum_ccdc_archive 'CCDC 1936717'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC03348C 2019
loop_
_audit_author_name
_audit_author_address
'Lilia Xie'
;MIT
United States of America
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28.50 H20 La N O7.50 S3'
_chemical_formula_weight         731.54

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.099(7)
_cell_length_b                   14.956(10)
_cell_length_c                   19.810(8)
_cell_angle_alpha                85.806(15)
_cell_angle_beta                 88.145(16)
_cell_angle_gamma                86.963(13)
_cell_volume                     3274(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    234
_cell_measurement_theta_min      2.3460
_cell_measurement_theta_max      16.4153

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    1.540
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5880
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            31524
_diffrn_reflns_av_unetI/netI     0.1383
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.367
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             11165
_reflns_number_gt                6235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11165
_refine_ls_number_parameters     823
_refine_ls_number_restraints     1896
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1853
_refine_ls_wR_factor_gt          0.1551
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 . ?

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
_geom_angle_publ_flag
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 . . ?

_refine_diff_density_max         1.327
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.153



_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_preparation       Semiconducting
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LX1_14_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2309q5
_database_code_depnum_ccdc_archive 'CCDC 1936716'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC03348C 2019
loop_
_audit_author_name
_audit_author_address
'Lilia Xie'
;MIT
United States of America
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H24 La N O9 S4'
_chemical_formula_weight         893.72

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.098(4)
_cell_length_b                   9.345(2)
_cell_length_c                   22.051(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.202(4)
_cell_angle_gamma                90
_cell_volume                     3729.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3842
_cell_measurement_theta_min      2.2507
_cell_measurement_theta_max      26.9920

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    1.424
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4914
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            37953
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.125
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8886
_reflns_number_gt                5858
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8886
_refine_ls_number_parameters     507
_refine_ls_number_restraints     867
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT213_LX1_14_sq           
;
PROBLEM: Atom C73 has ADP max/min Ratio ..... 5.3 prolat
RESPONSE: This is a result of disorder in the coordinated DMF solvent molecule.
;
_vrf_PLAT412_LX1_14_sq           
;
PROBLEM: Short Intra XH3 .. XHn H45 ..H721 . 1.69 Ang.
RESPONSE: This is a result of disorder in the coordinated DMF solvent molecule.
;
# end Validation Reply Form

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 1.03195(2) 0.84048(3) 0.71920(2) 0.01952(9) Uani 1 1 d . U . . .
C1 C 0.4988(3) 0.7014(6) 0.5466(2) 0.0264(12) Uani 1 1 d . U . . .
S1 S 0.55303(7) 0.72223(17) 0.61197(6) 0.0295(3) Uani 1 1 d . U . . .
C2 C 0.4376(3) 0.6245(6) 0.5442(2) 0.0228(11) Uani 1 1 d . U . . .
S2 S 0.53207(7) 0.79448(16) 0.48293(6) 0.0278(3) Uani 1 1 d . U . . .
C3 C 0.6122(2) 0.8525(6) 0.5808(2) 0.0248(11) Uani 1 1 d . U . . .
S3 S 0.40177(6) 0.52764(16) 0.60596(6) 0.0263(3) Uani 1 1 d . U . . .
C4 C 0.6037(2) 0.8863(6) 0.5220(2) 0.0243(11) Uani 1 1 d . U . . .
S4 S 0.38268(7) 0.61348(16) 0.47843(6) 0.0268(3) Uani 1 1 d . U . . .
C5 C 0.3168(3) 0.4860(6) 0.5714(2) 0.0235(11) Uani 1 1 d . U . . .
C6 C 0.3078(2) 0.5262(6) 0.5133(2) 0.0213(10) Uani 1 1 d . U . . .
C31 C 0.6709(3) 0.9038(6) 0.6225(2) 0.0252(11) Uani 1 1 d . U . . .
C32 C 0.6772(3) 1.0480(6) 0.6372(2) 0.0273(11) Uani 1 1 d . U . . .
H32 H 0.6401 1.1133 0.6242 0.033 Uiso 1 1 calc R U . . .
C33 C 0.7373(3) 1.0977(6) 0.6709(2) 0.0257(11) Uani 1 1 d . U . . .
H33 H 0.7410 1.1960 0.6815 0.031 Uiso 1 1 calc R U . . .
C34 C 0.7921(2) 1.0005(6) 0.6889(2) 0.0209(10) Uani 1 1 d . U . . .
C35 C 0.7843(2) 0.8563(6) 0.6767(2) 0.0235(10) Uani 1 1 d . U . . .
H35 H 0.8208 0.7908 0.6903 0.028 Uiso 1 1 calc R U . . .
C36 C 0.7229(3) 0.8062(6) 0.6443(2) 0.0243(11) Uani 1 1 d . U . . .
H36 H 0.7166 0.7067 0.6373 0.029 Uiso 1 1 calc R U . . .
C37 C 0.8624(2) 1.0530(6) 0.7181(2) 0.0208(10) Uani 1 1 d . U . . .
O38 O 0.91524(18) 0.9652(4) 0.72016(16) 0.0283(8) Uani 1 1 d . U . . .
O39 O 0.86572(17) 1.1808(4) 0.73773(14) 0.0238(8) Uani 1 1 d . U . . .
C41 C 0.6509(3) 0.9764(6) 0.4830(2) 0.0255(11) Uani 1 1 d . U . . .
C42 C 0.6210(3) 1.0340(6) 0.4301(2) 0.0253(11) Uani 1 1 d . U . . .
H42 H 0.5699 1.0217 0.4217 0.030 Uiso 1 1 calc R U . . .
C43 C 0.6648(3) 1.1092(6) 0.3892(2) 0.0274(12) Uani 1 1 d . U . . .
H43 H 0.6438 1.1469 0.3530 0.033 Uiso 1 1 calc R U . . .
C44 C 0.7396(3) 1.1286(6) 0.4018(2) 0.0309(13) Uani 1 1 d . U . . .
C45 C 0.7684(3) 1.0750(7) 0.4546(3) 0.0361(14) Uani 1 1 d . U . . .
H45 H 0.8192 1.0899 0.4635 0.043 Uiso 1 1 calc R U . . .
C46 C 0.7253(3) 0.9998(7) 0.4953(3) 0.0364(14) Uani 1 1 d . U . . .
H46 H 0.7466 0.9642 0.5318 0.044 Uiso 1 1 calc R U . . .
C47 C 0.7897(3) 1.1962(6) 0.3566(2) 0.0293(12) Uani 1 1 d . U . . .
O48 O 0.85671(17) 1.2071(4) 0.36461(15) 0.0282(8) Uani 1 1 d . U . . .
O49 O 0.75559(19) 1.2378(5) 0.30672(17) 0.0350(9) Uani 1 1 d D U . . .
H49 H 0.7855 1.2816 0.2843 0.052 Uiso 1 1 calc DR U . . .
C51 C 0.2649(2) 0.4036(6) 0.6098(2) 0.0214(10) Uani 1 1 d . U . . .
C52 C 0.2899(3) 0.2812(6) 0.6400(2) 0.0240(11) Uani 1 1 d . U . . .
H52 H 0.3406 0.2551 0.6379 0.029 Uiso 1 1 calc R U . . .
C53 C 0.2408(3) 0.1976(6) 0.6729(2) 0.0248(11) Uani 1 1 d . U . . .
H53 H 0.2576 0.1129 0.6924 0.030 Uiso 1 1 calc R U . . .
C54 C 0.1669(3) 0.2379(6) 0.6774(2) 0.0235(11) Uani 1 1 d . U . . .
C55 C 0.1435(2) 0.3631(6) 0.6496(2) 0.0228(11) Uani 1 1 d . U . . .
H55 H 0.0935 0.3927 0.6540 0.027 Uiso 1 1 calc R U . . .
C56 C 0.1912(2) 0.4453(6) 0.6159(2) 0.0235(11) Uani 1 1 d . U . . .
H56 H 0.1740 0.5303 0.5968 0.028 Uiso 1 1 calc R U . . .
C57 C 0.1144(3) 0.1407(6) 0.7096(2) 0.0264(11) Uani 1 1 d . U . . .
O58 O 0.13629(18) 0.0175(4) 0.72328(17) 0.0309(9) Uani 1 1 d . U . . .
O59 O 0.04857(17) 0.1836(4) 0.71954(15) 0.0286(9) Uani 1 1 d . U . . .
C61 C 0.2432(2) 0.5033(6) 0.4723(2) 0.0229(11) Uani 1 1 d . U . . .
C62 C 0.2010(3) 0.3793(6) 0.4737(2) 0.0290(12) Uani 1 1 d . U . . .
H62 H 0.2128 0.3053 0.5016 0.035 Uiso 1 1 calc R U . . .
C63 C 0.1412(3) 0.3628(6) 0.4342(2) 0.0262(11) Uani 1 1 d . U . . .
H63 H 0.1128 0.2773 0.4354 0.031 Uiso 1 1 calc R U . . .
C64 C 0.1227(2) 0.4690(6) 0.3936(2) 0.0226(10) Uani 1 1 d . U . . .
C65 C 0.1663(3) 0.5912(7) 0.3900(2) 0.0337(13) Uani 1 1 d . U . . .
H65 H 0.1559 0.6622 0.3603 0.040 Uiso 1 1 calc R U . . .
C66 C 0.2250(3) 0.6088(6) 0.4300(2) 0.0315(13) Uani 1 1 d . U . . .
H66 H 0.2534 0.6942 0.4285 0.038 Uiso 1 1 calc R U . . .
C67 C 0.0557(3) 0.4541(6) 0.3523(2) 0.0233(11) Uani 1 1 d . U . . .
O68 O 0.02259(18) 0.3359(4) 0.35099(15) 0.0298(8) Uani 1 1 d . U . . .
O69 O 0.03717(17) 0.5652(4) 0.32319(15) 0.0254(8) Uani 1 1 d . U . . .
O71 O 1.0169(3) 0.9682(5) 0.61900(18) 0.0510(12) Uani 1 1 d D U . . .
C71 C 1.0277(10) 1.0988(18) 0.5963(10) 0.094(5) Uani 0.438(10) 1 d D U P A 1
H71 H 1.0714 1.1522 0.6042 0.113 Uiso 0.438(10) 1 calc R U P A 1
N71 N 0.9706(8) 1.1508(17) 0.5604(8) 0.124(6) Uani 0.438(10) 1 d D U P A 1
C72 C 0.9026(10) 1.051(3) 0.5578(11) 0.131(9) Uani 0.438(10) 1 d D U P A 1
H721 H 0.8646 1.0939 0.5318 0.196 Uiso 0.219(5) 1 calc R U P A 1
H722 H 0.9172 0.9580 0.5411 0.196 Uiso 0.219(5) 1 calc R U P A 1
H723 H 0.8830 1.0378 0.5988 0.196 Uiso 0.219(5) 1 calc R U P A 1
H724 H 0.9120 0.9659 0.5827 0.196 Uiso 0.219(5) 1 calc R U P A 1
H725 H 0.8593 1.1018 0.5734 0.196 Uiso 0.219(5) 1 calc R U P A 1
H726 H 0.8935 1.0220 0.5157 0.196 Uiso 0.219(5) 1 calc R U P A 1
C73 C 0.9889(12) 1.2827(19) 0.5242(9) 0.071(6) Uani 0.438(10) 1 d D U P A 1
H731 H 0.9456 1.3116 0.5004 0.106 Uiso 0.219(5) 1 calc R U P A 1
H732 H 1.0029 1.3603 0.5518 0.106 Uiso 0.219(5) 1 calc R U P A 1
H733 H 1.0301 1.2619 0.4969 0.106 Uiso 0.219(5) 1 calc R U P A 1
H734 H 1.0401 1.3110 0.5323 0.106 Uiso 0.219(5) 1 calc R U P A 1
H735 H 0.9828 1.2622 0.4809 0.106 Uiso 0.219(5) 1 calc R U P A 1
H736 H 0.9556 1.3606 0.5358 0.106 Uiso 0.219(5) 1 calc R U P A 1
C81 C 0.9768(6) 1.0829(14) 0.5965(6) 0.056(3) Uani 0.562(10) 1 d D U P A 2
H81 H 0.9301 1.1102 0.6123 0.068 Uiso 0.562(10) 1 calc R U P A 2
N81 N 1.0108(5) 1.1556(12) 0.5483(5) 0.068(3) Uani 0.562(10) 1 d D U P A 2
C82 C 1.0873(7) 1.102(2) 0.5333(8) 0.110(7) Uani 0.562(10) 1 d D U P A 2
H821 H 1.1074 1.1573 0.4994 0.165 Uiso 0.281(5) 1 calc R U P A 2
H822 H 1.1195 1.1125 0.5688 0.165 Uiso 0.281(5) 1 calc R U P A 2
H823 H 1.0846 1.0005 0.5218 0.165 Uiso 0.281(5) 1 calc R U P A 2
H824 H 1.1003 1.0229 0.5606 0.165 Uiso 0.281(5) 1 calc R U P A 2
H825 H 1.0882 1.0677 0.4912 0.165 Uiso 0.281(5) 1 calc R U P A 2
H826 H 1.1231 1.1797 0.5382 0.165 Uiso 0.281(5) 1 calc R U P A 2
C83 C 0.9637(11) 1.265(2) 0.5128(10) 0.113(8) Uani 0.562(10) 1 d D U P A 2
H831 H 0.9937 1.3082 0.4807 0.170 Uiso 0.281(5) 1 calc R U P A 2
H832 H 0.9209 1.2169 0.4948 0.170 Uiso 0.281(5) 1 calc R U P A 2
H833 H 0.9467 1.3403 0.5405 0.170 Uiso 0.281(5) 1 calc R U P A 2
H834 H 0.9139 1.2688 0.5300 0.170 Uiso 0.281(5) 1 calc R U P A 2
H835 H 0.9866 1.3601 0.5159 0.170 Uiso 0.281(5) 1 calc R U P A 2
H836 H 0.9608 1.2366 0.4701 0.170 Uiso 0.281(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O38 2.412(3) . ?
La1 O69 2.458(3) 4_676 ?
La1 O68 2.465(4) 3_666 ?
La1 O59 2.472(3) 2_656 ?
La1 O58 2.512(4) 1_665 ?
La1 O71 2.525(4) . ?
La1 O39 2.559(3) 2_746 ?
La1 O48 2.775(3) 3_776 ?
C1 C2 1.321(7) . ?
C1 S1 1.752(5) . ?
C1 S2 1.761(5) . ?
S1 C3 1.762(5) . ?
C2 S4 1.759(5) . ?
C2 S3 1.761(5) . ?
S2 C4 1.775(5) . ?
C3 C4 1.344(7) . ?
C3 C31 1.482(6) . ?
S3 C5 1.757(5) . ?
C4 C41 1.478(7) . ?
S4 C6 1.761(5) . ?
C5 C6 1.344(7) . ?
C5 C51 1.483(7) . ?
C6 C61 1.491(6) . ?
C31 C32 1.391(8) . ?
C31 C36 1.395(7) . ?
C32 C33 1.395(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(7) . ?
C34 C37 1.507(6) . ?
C35 C36 1.399(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O38 1.261(6) . ?
C37 O39 1.271(6) . ?
O39 La1 2.559(3) 2_756 ?
C41 C46 1.390(7) . ?
C41 C42 1.393(7) . ?
C42 C43 1.393(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(7) . ?
C44 C47 1.490(7) . ?
C45 C46 1.383(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 O48 1.229(6) . ?
C47 O49 1.319(6) . ?
O48 La1 2.775(3) 3_776 ?
O49 H49 0.8400 . ?
C51 C56 1.397(6) . ?
C51 C52 1.397(7) . ?
C52 C53 1.390(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(7) . ?
C54 C57 1.495(7) . ?
C55 C56 1.376(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 O58 1.254(6) . ?
C57 O59 1.278(6) . ?
O58 La1 2.512(3) 1_445 ?
O59 La1 2.472(3) 2_646 ?
C61 C62 1.390(7) . ?
C61 C66 1.397(7) . ?
C62 C63 1.394(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.376(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(7) . ?
C64 C67 1.521(6) . ?
C65 C66 1.389(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 O68 1.257(6) . ?
C67 O69 1.265(6) . ?
O68 La1 2.465(4) 3_666 ?
O69 La1 2.458(3) 4_475 ?
O71 C71 1.334(14) . ?
O71 C81 1.386(11) . ?
C71 N71 1.388(16) . ?
C71 H71 0.9500 . ?
N71 C73 1.506(14) . ?
N71 C72 1.545(14) . ?
C72 H721 0.9800 . ?
C72 H722 0.9800 . ?
C72 H723 0.9800 . ?
C72 H724 0.9800 . ?
C72 H725 0.9800 . ?
C72 H726 0.9800 . ?
C73 H731 0.9800 . ?
C73 H732 0.9800 . ?
C73 H733 0.9800 . ?
C73 H734 0.9800 . ?
C73 H735 0.9800 . ?
C73 H736 0.9800 . ?
C81 N81 1.404(13) . ?
C81 H81 0.9500 . ?
N81 C82 1.512(12) . ?
N81 C83 1.544(13) . ?
C82 H821 0.9800 . ?
C82 H822 0.9800 . ?
C82 H823 0.9800 . ?
C82 H824 0.9800 . ?
C82 H825 0.9800 . ?
C82 H826 0.9800 . ?
C83 H831 0.9800 . ?
C83 H832 0.9800 . ?
C83 H833 0.9800 . ?
C83 H834 0.9800 . ?
C83 H835 0.9800 . ?
C83 H836 0.9800 . ?

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
_geom_angle_publ_flag
O38 La1 O69 81.33(11) . 4_676 ?
O38 La1 O68 88.86(12) . 3_666 ?
O69 La1 O68 147.10(12) 4_676 3_666 ?
O38 La1 O59 76.35(12) . 2_656 ?
O69 La1 O59 73.97(12) 4_676 2_656 ?
O68 La1 O59 73.21(12) 3_666 2_656 ?
O38 La1 O58 109.85(13) . 1_665 ?
O69 La1 O58 72.78(11) 4_676 1_665 ?
O68 La1 O58 139.66(12) 3_666 1_665 ?
O59 La1 O58 144.64(12) 2_656 1_665 ?
O38 La1 O71 71.78(13) . . ?
O69 La1 O71 130.57(14) 4_676 . ?
O68 La1 O71 74.03(14) 3_666 . ?
O59 La1 O71 134.13(13) 2_656 . ?
O58 La1 O71 78.41(14) 1_665 . ?
O38 La1 O39 155.66(11) . 2_746 ?
O69 La1 O39 80.66(11) 4_676 2_746 ?
O68 La1 O39 97.50(12) 3_666 2_746 ?
O59 La1 O39 83.02(11) 2_656 2_746 ?
O58 La1 O39 80.09(12) 1_665 2_746 ?
O71 La1 O39 132.56(12) . 2_746 ?
O38 La1 O48 136.14(11) . 3_776 ?
O69 La1 O48 130.78(10) 4_676 3_776 ?
O68 La1 O48 76.39(11) 3_666 3_776 ?
O59 La1 O48 134.41(11) 2_656 3_776 ?
O58 La1 O48 65.28(11) 1_665 3_776 ?
O71 La1 O48 64.50(13) . 3_776 ?
O39 La1 O48 68.12(10) 2_746 3_776 ?
C2 C1 S1 124.2(4) . . ?
C2 C1 S2 121.7(4) . . ?
S1 C1 S2 114.1(3) . . ?
C1 S1 C3 95.5(2) . . ?
C1 C2 S4 122.5(4) . . ?
C1 C2 S3 124.0(4) . . ?
S4 C2 S3 113.5(3) . . ?
C1 S2 C4 95.9(2) . . ?
C4 C3 C31 127.0(5) . . ?
C4 C3 S1 118.1(4) . . ?
C31 C3 S1 114.7(4) . . ?
C5 S3 C2 95.9(2) . . ?
C3 C4 C41 129.2(5) . . ?
C3 C4 S2 115.8(4) . . ?
C41 C4 S2 114.6(4) . . ?
C2 S4 C6 95.7(2) . . ?
C6 C5 C51 127.9(4) . . ?
C6 C5 S3 117.0(4) . . ?
C51 C5 S3 115.0(4) . . ?
C5 C6 C61 129.0(4) . . ?
C5 C6 S4 117.1(3) . . ?
C61 C6 S4 113.8(3) . . ?
C32 C31 C36 119.9(5) . . ?
C32 C31 C3 121.1(5) . . ?
C36 C31 C3 118.9(5) . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 119.0(5) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 C37 119.1(4) . . ?
C33 C34 C37 120.4(5) . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.4(5) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
O38 C37 O39 124.4(4) . . ?
O38 C37 C34 116.3(5) . . ?
O39 C37 C34 119.3(4) . . ?
C37 O38 La1 168.0(3) . . ?
C37 O39 La1 135.0(3) . 2_756 ?
C46 C41 C42 118.4(5) . . ?
C46 C41 C4 122.5(5) . . ?
C42 C41 C4 118.9(4) . . ?
C41 C42 C43 121.1(5) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C44 119.4(5) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 119.2(5) . . ?
C45 C44 C47 119.6(5) . . ?
C43 C44 C47 121.1(5) . . ?
C44 C45 C46 121.7(5) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C41 120.0(5) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
O48 C47 O49 123.7(5) . . ?
O48 C47 C44 122.8(5) . . ?
O49 C47 C44 113.4(4) . . ?
C47 O48 La1 127.6(3) . 3_776 ?
C47 O49 H49 109.5 . . ?
C56 C51 C52 119.4(5) . . ?
C56 C51 C5 121.1(5) . . ?
C52 C51 C5 119.4(4) . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.0(5) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 119.3(4) . . ?
C55 C54 C57 121.9(4) . . ?
C53 C54 C57 118.7(5) . . ?
C56 C55 C54 121.2(4) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C51 119.8(5) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
O58 C57 O59 122.7(5) . . ?
O58 C57 C54 118.2(4) . . ?
O59 C57 C54 119.0(5) . . ?
C57 O58 La1 111.1(3) . 1_445 ?
C57 O59 La1 146.4(3) . 2_646 ?
C62 C61 C66 118.3(4) . . ?
C62 C61 C6 122.5(5) . . ?
C66 C61 C6 119.1(5) . . ?
C61 C62 C63 120.3(5) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 120.8(5) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 119.6(4) . . ?
C63 C64 C67 121.0(5) . . ?
C65 C64 C67 119.4(5) . . ?
C66 C65 C64 119.6(5) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C61 121.3(5) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
O68 C67 O69 125.7(4) . . ?
O68 C67 C64 118.2(5) . . ?
O69 C67 C64 116.0(5) . . ?
C67 O68 La1 142.3(3) . 3_666 ?
C67 O69 La1 141.0(3) . 4_475 ?
C71 O71 La1 138.1(10) . . ?
C81 O71 La1 137.2(6) . . ?
O71 C71 N71 115.1(12) . . ?
O71 C71 H71 122.5 . . ?
N71 C71 H71 122.5 . . ?
C71 N71 C73 115.1(11) . . ?
C71 N71 C72 113.6(11) . . ?
C73 N71 C72 130.6(15) . . ?
N71 C72 H721 109.5 . . ?
N71 C72 H722 109.5 . . ?
H721 C72 H722 109.5 . . ?
N71 C72 H723 109.5 . . ?
H721 C72 H723 109.5 . . ?
H722 C72 H723 109.5 . . ?
N71 C72 H724 109.5 . . ?
H721 C72 H724 141.1 . . ?
H722 C72 H724 56.3 . . ?
H723 C72 H724 56.3 . . ?
N71 C72 H725 109.5 . . ?
H721 C72 H725 56.3 . . ?
H722 C72 H725 141.1 . . ?
H723 C72 H725 56.3 . . ?
H724 C72 H725 109.5 . . ?
N71 C72 H726 109.5 . . ?
H721 C72 H726 56.3 . . ?
H722 C72 H726 56.3 . . ?
H723 C72 H726 141.1 . . ?
H724 C72 H726 109.5 . . ?
H725 C72 H726 109.5 . . ?
N71 C73 H731 109.5 . . ?
N71 C73 H732 109.5 . . ?
H731 C73 H732 109.5 . . ?
N71 C73 H733 109.5 . . ?
H731 C73 H733 109.5 . . ?
H732 C73 H733 109.5 . . ?
N71 C73 H734 109.5 . . ?
H731 C73 H734 141.1 . . ?
H732 C73 H734 56.3 . . ?
H733 C73 H734 56.3 . . ?
N71 C73 H735 109.5 . . ?
H731 C73 H735 56.3 . . ?
H732 C73 H735 141.1 . . ?
H733 C73 H735 56.3 . . ?
H734 C73 H735 109.5 . . ?
N71 C73 H736 109.5 . . ?
H731 C73 H736 56.3 . . ?
H732 C73 H736 56.3 . . ?
H733 C73 H736 141.1 . . ?
H734 C73 H736 109.5 . . ?
H735 C73 H736 109.5 . . ?
O71 C81 N81 114.5(9) . . ?
O71 C81 H81 122.7 . . ?
N81 C81 H81 122.7 . . ?
C81 N81 C82 114.2(9) . . ?
C81 N81 C83 117.5(10) . . ?
C82 N81 C83 127.8(12) . . ?
N81 C82 H821 109.5 . . ?
N81 C82 H822 109.5 . . ?
H821 C82 H822 109.5 . . ?
N81 C82 H823 109.5 . . ?
H821 C82 H823 109.5 . . ?
H822 C82 H823 109.5 . . ?
N81 C82 H824 109.5 . . ?
H821 C82 H824 141.1 . . ?
H822 C82 H824 56.3 . . ?
H823 C82 H824 56.3 . . ?
N81 C82 H825 109.5 . . ?
H821 C82 H825 56.3 . . ?
H822 C82 H825 141.1 . . ?
H823 C82 H825 56.3 . . ?
H824 C82 H825 109.5 . . ?
N81 C82 H826 109.5 . . ?
H821 C82 H826 56.3 . . ?
H822 C82 H826 56.3 . . ?
H823 C82 H826 141.1 . . ?
H824 C82 H826 109.5 . . ?
H825 C82 H826 109.5 . . ?
N81 C83 H831 109.5 . . ?
N81 C83 H832 109.5 . . ?
H831 C83 H832 109.5 . . ?
N81 C83 H833 109.5 . . ?
H831 C83 H833 109.5 . . ?
H832 C83 H833 109.5 . . ?
N81 C83 H834 109.5 . . ?
H831 C83 H834 141.1 . . ?
H832 C83 H834 56.3 . . ?
H833 C83 H834 56.3 . . ?
N81 C83 H835 109.5 . . ?
H831 C83 H835 56.3 . . ?
H832 C83 H835 141.1 . . ?
H833 C83 H835 56.3 . . ?
H834 C83 H835 109.5 . . ?
N81 C83 H836 109.5 . . ?
H831 C83 H836 56.3 . . ?
H832 C83 H836 56.3 . . ?
H833 C83 H836 141.1 . . ?
H834 C83 H836 109.5 . . ?
H835 C83 H836 109.5 . . ?

_refine_diff_density_max         1.817
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.138



_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_preparation       Semiconducting
