# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_LaLRGS
_database_code_depnum_ccdc_archive 'CCDC 2059999'
loop_
_audit_author_name
_audit_author_address
'Ran Chen'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81 H63 La N13 O4, 3(C F3 O3 S) [+ solvent]'
_chemical_formula_sum            'C84 H63 F9 La N13 O13 S3[+ solvent]'
_chemical_formula_weight         1868.57

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'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.9577(6)
_cell_length_b                   18.1481(9)
_cell_length_c                   73.931(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18727.2(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6563
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      19.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             7000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.604
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30260
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         20.389
_diffrn_reflns_theta_full        20.389
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             18495
_reflns_number_gt                13091
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_max     0.936
_reflns_Friedel_fraction_full    0.936

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_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     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         17816
_refine_ls_number_parameters     1615
_refine_ls_number_restraints     2439
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2574
_refine_ls_wR_factor_gt          0.2180
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.901
_refine_ls_shift/su_max          0.001
_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 0.28074(8) 0.86090(7) 0.31688(2) 0.0467(4) Uani 1 1 d . . . . .
La2 La 0.10739(8) 0.49161(7) 0.43879(2) 0.0460(4) Uani 1 1 d . . . . .
C1_1 C 0.2881(11) 1.2088(9) 0.3125(2) 0.114(8) Uani 1 1 d G U . . .
H1_1 H 0.269199 1.198117 0.324296 0.137 Uiso 1 1 calc R U . . .
C2_1 C 0.3660(11) 1.2549(9) 0.3095(3) 0.153(11) Uani 1 1 d G U . . .
H2_1 H 0.399212 1.275011 0.319200 0.184 Uiso 1 1 calc R U . . .
C3_1 C 0.3943(10) 1.2709(8) 0.2919(4) 0.166(13) Uani 1 1 d G U . . .
H3_1 H 0.446462 1.301725 0.289837 0.199 Uiso 1 1 calc R U . . .
C4_1 C 0.3448(11) 1.2408(9) 0.2773(3) 0.153(11) Uani 1 1 d G U . . .
H4_1 H 0.363699 1.251544 0.265570 0.184 Uiso 1 1 calc R U . . .
C5_1 C 0.2669(9) 1.1948(6) 0.2804(2) 0.118(8) Uani 1 1 d G U . . .
C6_1 C 0.2386(8) 1.1788(6) 0.29799(18) 0.097(7) Uani 1 1 d G U . . .
C7_1 C 0.1607(9) 1.1327(8) 0.30104(19) 0.069(5) Uani 1 1 d G U . . .
C8_1 C 0.1111(9) 1.1026(8) 0.2865(2) 0.088(7) Uani 1 1 d G U . . .
H8_1 H 0.058952 1.071803 0.288545 0.105 Uiso 1 1 calc R U . . .
C9_1 C 0.1394(12) 1.1186(9) 0.2689(2) 0.113(9) Uani 1 1 d G U . . .
H9_1 H 0.106198 1.098515 0.259182 0.135 Uiso 1 1 calc R U . . .
C10_1 C 0.2173(13) 1.1647(10) 0.26586(18) 0.127(9) Uani 1 1 d G U . . .
H10_1 H 0.236211 1.175408 0.254085 0.153 Uiso 1 1 calc R U . . .
C11_1 C 0.1206(15) 1.1164(12) 0.3193(3) 0.066(5) Uani 1 1 d . U . . .
H11_1 H 0.176313 1.107912 0.327143 0.079 Uiso 1 1 calc R U . . .
C12_1 C 0.0685(18) 1.1799(14) 0.3276(4) 0.087(8) Uani 1 1 d . U . . .
H12A_1 H 0.030083 1.203510 0.318486 0.131 Uiso 1 1 calc R U . . .
H12B_1 H 0.113980 1.214508 0.332324 0.131 Uiso 1 1 calc R U . . .
H12C_1 H 0.028038 1.162471 0.337141 0.131 Uiso 1 1 calc R U . . .
N13_1 N 0.0640(12) 1.0505(10) 0.3206(3) 0.061(5) Uani 1 1 d . U . . .
H13_1 H 0.002967 1.054774 0.321720 0.073 Uiso 1 1 calc R U . . .
C14_1 C 0.1011(15) 0.9837(12) 0.3201(3) 0.054(5) Uani 1 1 d . U . . .
O15_1 O 0.1916(9) 0.9752(7) 0.3201(2) 0.059(4) Uani 1 1 d . U . . .
N16_1 N 0.0900(6) 0.8558(7) 0.31501(18) 0.053(4) Uani 1 1 d G U . . .
C17_1 C 0.0389(8) 0.9202(6) 0.31817(19) 0.053(5) Uani 1 1 d G U . . .
C18_1 C -0.0606(8) 0.9194(6) 0.3177(2) 0.065(6) Uani 1 1 d G U . . .
H18_1 H -0.094832 0.962539 0.319805 0.077 Uiso 1 1 calc R U . . .
C19_1 C -0.1091(6) 0.8542(7) 0.3140(2) 0.077(7) Uani 1 1 d G U . . .
H19_1 H -0.175655 0.853614 0.313725 0.093 Uiso 1 1 calc R U . . .
C20_1 C -0.0579(8) 0.7897(6) 0.3109(2) 0.066(6) Uani 1 1 d G U . . .
H20_1 H -0.090327 0.746032 0.308451 0.079 Uiso 1 1 calc R U . . .
C21_1 C 0.0416(8) 0.7905(6) 0.3114(2) 0.064(6) Uani 1 1 d G U . . .
N22_1 N 0.2378(7) 0.6685(7) 0.30484(19) 0.062(4) Uani 1 1 d G U . . .
N23_1 N 0.1981(9) 0.7389(6) 0.30856(19) 0.066(5) Uani 1 1 d G U . . .
N24_1 N 0.0967(8) 0.7320(7) 0.3086(2) 0.077(5) Uani 1 1 d G U . . .
C25_1 C 0.0738(7) 0.6572(7) 0.3049(2) 0.068(6) Uani 1 1 d G U . . .
H25_1 H 0.012475 0.637473 0.304099 0.082 Uiso 1 1 calc R U . . .
C26_1 C 0.1610(10) 0.6180(5) 0.3026(2) 0.048(4) Uani 1 1 d G U . . .
C27_1 C 0.1818(11) 0.5511(7) 0.2957(2) 0.063(5) Uani 1 1 d G U . . .
C28_1 C 0.1955(11) 0.4927(9) 0.30757(17) 0.074(6) Uani 1 1 d G U . . .
H28_1 H 0.193613 0.500827 0.319985 0.088 Uiso 1 1 calc R U . . .
C29_1 C 0.2122(13) 0.4223(7) 0.3009(2) 0.096(7) Uani 1 1 d G U . . .
H29_1 H 0.221411 0.383209 0.308868 0.116 Uiso 1 1 calc R U . . .
C30_1 C 0.2151(14) 0.4101(6) 0.2824(2) 0.097(8) Uani 1 1 d G U . . .
H30_1 H 0.226212 0.362992 0.277895 0.117 Uiso 1 1 calc R U . . .
C31_1 C 0.2013(13) 0.4685(9) 0.27046(18) 0.092(8) Uani 1 1 d G U . . .
H31_1 H 0.203213 0.460393 0.258040 0.111 Uiso 1 1 calc R U . . .
C32_1 C 0.1846(11) 0.5390(7) 0.27712(19) 0.064(5) Uani 1 1 d G U . . .
C33_1 C 0.1688(11) 0.6063(7) 0.2656(2) 0.065(5) Uani 1 1 d G U . . .
C34_1 C 0.2430(8) 0.6509(9) 0.2596(2) 0.072(6) Uani 1 1 d G U . . .
H34_1 H 0.306286 0.637989 0.261925 0.086 Uiso 1 1 calc R U . . .
C35_1 C 0.2227(9) 0.7150(8) 0.2500(2) 0.068(5) Uani 1 1 d G U . . .
H35_1 H 0.272361 0.744911 0.245961 0.081 Uiso 1 1 calc R U . . .
C36_1 C 0.1282(11) 0.7344(7) 0.2465(2) 0.067(5) Uani 1 1 d G U . . .
C37_1 C 0.0539(8) 0.6897(9) 0.2526(2) 0.082(7) Uani 1 1 d G U . . .
H37_1 H -0.009329 0.702640 0.250237 0.099 Uiso 1 1 calc R U . . .
C38_1 C 0.0743(9) 0.6256(8) 0.2621(2) 0.076(6) Uani 1 1 d G U . . .
H38_1 H 0.024594 0.595718 0.266201 0.091 Uiso 1 1 calc R U . . .
C39_1 C 0.1009(11) 0.8038(8) 0.23545(19) 0.065(5) Uani 1 1 d G U . . .
C40_1 C 0.0434(11) 0.7920(8) 0.2204(2) 0.080(7) Uani 1 1 d G U . . .
H40_1 H 0.022943 0.744658 0.217530 0.096 Uiso 1 1 calc R U . . .
C41_1 C 0.0165(11) 0.8511(10) 0.20954(18) 0.084(7) Uani 1 1 d G U . . .
H41_1 H -0.021949 0.843276 0.199450 0.101 Uiso 1 1 calc R U . . .
C42_1 C 0.0471(12) 0.9219(9) 0.2138(2) 0.089(7) Uani 1 1 d G U . . .
H42_1 H 0.029090 0.961455 0.206543 0.107 Uiso 1 1 calc R U . . .
C43_1 C 0.1046(12) 0.9336(7) 0.2289(2) 0.077(6) Uani 1 1 d G U . . .
H43_1 H 0.125022 0.981018 0.231715 0.092 Uiso 1 1 calc R U . . .
C44_1 C 0.1315(10) 0.8746(9) 0.23970(17) 0.066(5) Uani 1 1 d G U . . .
N45_1 N 0.2453(10) 0.8845(8) 0.28273(13) 0.061(5) Uani 1 1 d G U . . .
N46_1 N 0.1782(9) 0.8529(7) 0.27056(17) 0.066(5) Uani 1 1 d G U . . .
N47_1 N 0.1868(9) 0.8899(8) 0.25371(14) 0.061(5) Uani 1 1 d G U . . .
C48_1 C 0.2593(10) 0.9443(7) 0.25547(16) 0.058(5) Uani 1 1 d G U . . .
H48_1 H 0.279556 0.976497 0.246462 0.069 Uiso 1 1 calc R U . . .
C49_1 C 0.2955(9) 0.9410(8) 0.27341(18) 0.059(5) Uani 1 1 d G U . . .
N50_1 N 0.3826(8) 0.9625(6) 0.29988(16) 0.048(4) Uani 1 1 d G U . . .
C51_1 C 0.3616(9) 0.9836(7) 0.28225(16) 0.053(5) Uani 1 1 d G U . . .
C52_1 C 0.4093(11) 1.0430(8) 0.27449(15) 0.067(6) Uani 1 1 d G U . . .
H52_1 H 0.395261 1.057124 0.262690 0.080 Uiso 1 1 calc R U . . .
C53_1 C 0.4780(10) 1.0812(7) 0.28435(19) 0.067(6) Uani 1 1 d G U . . .
H53_1 H 0.509939 1.120853 0.279160 0.081 Uiso 1 1 calc R U . . .
C54_1 C 0.4990(9) 1.0600(7) 0.30198(19) 0.066(6) Uani 1 1 d G U . . .
H54_1 H 0.544997 1.085554 0.308585 0.079 Uiso 1 1 calc R U . . .
C55_1 C 0.4513(8) 1.0007(7) 0.30975(14) 0.048(4) Uani 1 1 d G U . . .
C56_1 C 0.4670(15) 0.9690(12) 0.3271(3) 0.052(5) Uani 1 1 d . U . . .
O57_1 O 0.4084(10) 0.9234(9) 0.33337(18) 0.060(4) Uani 1 1 d . U . . .
N58_1 N 0.5421(11) 0.9881(11) 0.3362(2) 0.061(5) Uani 1 1 d . U . . .
H58_1 H 0.581248 1.018809 0.331333 0.073 Uiso 1 1 calc R U . . .
C59_1 C 0.5639(17) 0.9613(14) 0.3538(3) 0.070(5) Uani 1 1 d . U . . .
H59_1 H 0.503563 0.963143 0.360558 0.084 Uiso 1 1 calc R U . . .
C60_1 C 0.6333(18) 1.0106(14) 0.3641(3) 0.081(7) Uani 1 1 d . U . . .
H60A_1 H 0.695689 1.007294 0.358674 0.121 Uiso 1 1 calc R U . . .
H60B_1 H 0.636706 0.994822 0.376457 0.121 Uiso 1 1 calc R U . . .
H60C_1 H 0.611258 1.060627 0.363588 0.121 Uiso 1 1 calc R U . . .
C61_1 C 0.6206(12) 0.7132(8) 0.3828(2) 0.121(9) Uani 1 1 d G U . . .
H61_1 H 0.647171 0.666232 0.382349 0.145 Uiso 1 1 calc R U . . .
C62_1 C 0.5731(12) 0.7364(11) 0.39836(18) 0.130(11) Uani 1 1 d G U . . .
H62_1 H 0.567982 0.704963 0.408249 0.156 Uiso 1 1 calc R U . . .
C63_1 C 0.5334(11) 0.8066(12) 0.39910(16) 0.122(10) Uani 1 1 d G U . . .
H63_1 H 0.501663 0.822076 0.409479 0.147 Uiso 1 1 calc R U . . .
C64_1 C 0.5411(10) 0.8535(9) 0.38432(17) 0.108(8) Uani 1 1 d G U . . .
H64_1 H 0.514532 0.900458 0.384809 0.130 Uiso 1 1 calc R U . . .
C65_1 C 0.5886(7) 0.8303(6) 0.36880(15) 0.083(6) Uani 1 1 d G U . . .
C66_1 C 0.6283(8) 0.7601(6) 0.36806(17) 0.096(7) Uani 1 1 d G U . . .
C67_1 C 0.6757(10) 0.7369(7) 0.3525(2) 0.101(8) Uani 1 1 d G U . . .
H67_1 H 0.702326 0.689987 0.352050 0.121 Uiso 1 1 calc R U . . .
C68_1 C 0.6835(10) 0.7839(9) 0.33776(18) 0.097(8) Uani 1 1 d G U . . .
H68_1 H 0.715197 0.768367 0.327379 0.116 Uiso 1 1 calc R U . . .
C69_1 C 0.6437(10) 0.8541(9) 0.33850(16) 0.079(6) Uani 1 1 d G U . . .
H69_1 H 0.648879 0.885480 0.328608 0.094 Uiso 1 1 calc R U . . .
C70_1 C 0.5963(10) 0.8773(6) 0.35402(18) 0.068(5) Uani 1 1 d G U . . .
C1_2 C 0.2826(12) 0.4732(11) 0.53876(16) 0.143(11) Uani 1 1 d G U . . .
H1_2 H 0.262468 0.444079 0.548394 0.171 Uiso 1 1 calc R U . . .
C2_2 C 0.2798(13) 0.5495(11) 0.5402(2) 0.171(13) Uani 1 1 d G U . . .
H2_2 H 0.257833 0.571511 0.550732 0.205 Uiso 1 1 calc R U . . .
C3_2 C 0.3099(14) 0.5930(9) 0.5258(3) 0.165(13) Uani 1 1 d G U . . .
H3_2 H 0.308011 0.644033 0.526689 0.197 Uiso 1 1 calc R U . . .
C4_2 C 0.3427(13) 0.5601(7) 0.5099(2) 0.128(10) Uani 1 1 d G U . . .
H4_2 H 0.362825 0.589125 0.500307 0.153 Uiso 1 1 calc R U . . .
C5_2 C 0.3455(8) 0.4837(7) 0.50854(14) 0.087(6) Uani 1 1 d G U . . .
C6_2 C 0.3154(8) 0.4403(8) 0.52295(14) 0.100(7) Uani 1 1 d G U . . .
C7_2 C 0.3182(12) 0.3639(8) 0.5215(2) 0.124(9) Uani 1 1 d G U . . .
H7_2 H 0.298084 0.334833 0.531187 0.149 Uiso 1 1 calc R U . . .
C8_2 C 0.3510(12) 0.3310(7) 0.5057(2) 0.102(8) Uani 1 1 d G U . . .
H8_2 H 0.352897 0.279921 0.504806 0.123 Uiso 1 1 calc R U . . .
C9_2 C 0.3811(10) 0.3745(8) 0.49134(19) 0.088(7) Uani 1 1 d G U . . .
H9_2 H 0.403076 0.352441 0.480762 0.105 Uiso 1 1 calc R U . . .
C10_2 C 0.3783(10) 0.4508(8) 0.49274(15) 0.069(5) Uani 1 1 d G U . . .
C11_2 C 0.4160(16) 0.4983(15) 0.4778(3) 0.066(5) Uani 1 1 d . U . . .
H11_2 H 0.377656 0.543202 0.476483 0.079 Uiso 1 1 calc R U . . .
C12_2 C 0.5220(16) 0.5165(16) 0.4799(3) 0.079(8) Uani 1 1 d . U . . .
H12A_2 H 0.552713 0.514149 0.468270 0.118 Uiso 1 1 calc R U . . .
H12B_2 H 0.551337 0.481636 0.487913 0.118 Uiso 1 1 calc R U . . .
H12C_2 H 0.528757 0.565269 0.484753 0.118 Uiso 1 1 calc R U . . .
N13_2 N 0.4169(13) 0.4550(9) 0.4607(2) 0.058(4) Uani 1 1 d . U . . .
H13_2 H 0.466201 0.429916 0.457453 0.069 Uiso 1 1 calc R U . . .
C14_2 C 0.3368(17) 0.4570(13) 0.4506(3) 0.059(5) Uani 1 1 d . U . . .
O15_2 O 0.2645(10) 0.4940(8) 0.45402(17) 0.057(4) Uani 1 1 d . U . . .
N16_2 N 0.2537(8) 0.4153(7) 0.42419(18) 0.055(4) Uani 1 1 d G U . . .
C17_2 C 0.3402(10) 0.4148(8) 0.43352(15) 0.057(5) Uani 1 1 d G U . . .
C18_2 C 0.4177(8) 0.3755(9) 0.4267(2) 0.065(6) Uani 1 1 d G U . . .
H18_2 H 0.475584 0.375184 0.432951 0.077 Uiso 1 1 calc R U . . .
C19_2 C 0.4088(9) 0.3368(8) 0.4106(2) 0.091(8) Uani 1 1 d G U . . .
H19_2 H 0.460652 0.310512 0.406030 0.109 Uiso 1 1 calc R U . . .
C20_2 C 0.3223(11) 0.3373(9) 0.40126(18) 0.082(7) Uani 1 1 d G U . . .
H20_2 H 0.316325 0.311394 0.390466 0.099 Uiso 1 1 calc R U . . .
C21_2 C 0.2448(8) 0.3766(8) 0.40806(18) 0.068(6) Uani 1 1 d G U . . .
N22_2 N -0.0012(8) 0.4111(9) 0.3970(2) 0.078(5) Uani 1 1 d G U . . .
N23_2 N 0.0814(10) 0.4194(8) 0.40806(16) 0.068(5) Uani 1 1 d G U . . .
N24_2 N 0.1565(8) 0.3774(10) 0.4002(2) 0.093(6) Uani 1 1 d G U . . .
C25_2 C 0.1203(11) 0.3432(9) 0.38434(19) 0.072(6) Uani 1 1 d G U . . .
H25_2 H 0.154478 0.312557 0.376590 0.087 Uiso 1 1 calc R U . . .
C26_2 C 0.0228(10) 0.3641(9) 0.38238(18) 0.063(5) Uani 1 1 d G U . . .
C27_2 C -0.0390(12) 0.3352(10) 0.3721(2) 0.082(6) Uani 1 1 d G U . . .
C28_2 C -0.0518(13) 0.3697(9) 0.3555(2) 0.094(7) Uani 1 1 d G U . . .
H28_2 H -0.019699 0.413471 0.352976 0.113 Uiso 1 1 calc R U . . .
C29_2 C -0.1124(15) 0.3389(10) 0.34265(19) 0.098(8) Uani 1 1 d G U . . .
H29_2 H -0.121001 0.362022 0.331541 0.118 Uiso 1 1 calc R U . . .
C30_2 C -0.1604(13) 0.2735(11) 0.3464(2) 0.108(9) Uani 1 1 d G U . . .
H30_2 H -0.200962 0.252909 0.337821 0.129 Uiso 1 1 calc R U . . .
C31_2 C -0.1476(13) 0.2390(9) 0.3630(2) 0.099(8) Uani 1 1 d G U . . .
H31_2 H -0.179622 0.195244 0.365537 0.119 Uiso 1 1 calc R U . . .
C32_2 C -0.0869(13) 0.2698(9) 0.37586(19) 0.077(6) Uani 1 1 d G U . . .
C33_2 C -0.0652(13) 0.2326(10) 0.39328(19) 0.078(6) Uani 1 1 d G U . . .
C34_2 C -0.1104(12) 0.2531(9) 0.4093(2) 0.094(7) Uani 1 1 d G U . . .
H34_2 H -0.158349 0.288690 0.409063 0.113 Uiso 1 1 calc R U . . .
C35_2 C -0.0841(13) 0.2204(10) 0.42552(19) 0.091(7) Uani 1 1 d G U . . .
H35_2 H -0.114340 0.234153 0.436202 0.109 Uiso 1 1 calc R U . . .
C36_2 C -0.0125(13) 0.1672(9) 0.42580(18) 0.076(6) Uani 1 1 d G U . . .
C37_2 C 0.0328(12) 0.1467(9) 0.4098(2) 0.097(8) Uani 1 1 d G U . . .
H37_2 H 0.080709 0.111068 0.410023 0.116 Uiso 1 1 calc R U . . .
C38_2 C 0.0064(13) 0.1793(10) 0.39357(18) 0.094(8) Uani 1 1 d G U . . .
H38_2 H 0.036702 0.165604 0.382885 0.113 Uiso 1 1 calc R U . . .
C39_2 C 0.0215(12) 0.1306(8) 0.44331(18) 0.075(6) Uani 1 1 d G U . . .
C40_2 C 0.0127(14) 0.0543(9) 0.44296(19) 0.098(8) Uani 1 1 d G U . . .
H40_2 H -0.013870 0.031143 0.432927 0.118 Uiso 1 1 calc R U . . .
C41_2 C 0.0437(15) 0.0126(6) 0.4576(2) 0.101(8) Uani 1 1 d G U . . .
H41_2 H 0.037778 -0.038419 0.457383 0.121 Uiso 1 1 calc R U . . .
C42_2 C 0.0834(14) 0.0472(8) 0.47262(19) 0.090(8) Uani 1 1 d G U . . .
H42_2 H 0.104123 0.019333 0.482420 0.108 Uiso 1 1 calc R U . . .
C43_2 C 0.0922(13) 0.1235(8) 0.47297(18) 0.084(7) Uani 1 1 d G U . . .
H43_2 H 0.118819 0.146647 0.483002 0.101 Uiso 1 1 calc R U . . .
C44_2 C 0.0613(13) 0.1652(6) 0.4583(2) 0.067(6) Uani 1 1 d G U . . .
N45_2 N 0.0931(10) 0.3590(6) 0.45373(16) 0.059(4) Uani 1 1 d G U . . .
N46_2 N 0.0892(10) 0.2866(7) 0.44650(12) 0.060(5) Uani 1 1 d G U . . .
N47_2 N 0.0713(11) 0.2370(5) 0.46097(18) 0.067(5) Uani 1 1 d G U . . .
C48_2 C 0.0641(12) 0.2788(8) 0.47715(13) 0.064(6) Uani 1 1 d G U . . .
H48_2 H 0.052596 0.260086 0.488659 0.077 Uiso 1 1 calc R U . . .
C49_2 C 0.0775(12) 0.3542(7) 0.47268(15) 0.061(5) Uani 1 1 d G U . . .
N50_2 N 0.0764(9) 0.4809(7) 0.47425(12) 0.053(4) Uani 1 1 d G U . . .
C51_2 C 0.0818(11) 0.4137(6) 0.48321(16) 0.059(5) Uani 1 1 d G U . . .
C52_2 C 0.0798(13) 0.4115(6) 0.50200(16) 0.076(7) Uani 1 1 d G U . . .
H52_2 H 0.083431 0.366563 0.507996 0.091 Uiso 1 1 calc R U . . .
C53_2 C 0.0723(14) 0.4766(8) 0.51183(12) 0.103(9) Uani 1 1 d G U . . .
H53_2 H 0.070915 0.475113 0.524401 0.123 Uiso 1 1 calc R U . . .
C54_2 C 0.0668(14) 0.5438(6) 0.50287(17) 0.087(8) Uani 1 1 d G U . . .
H54_2 H 0.061798 0.587278 0.509445 0.104 Uiso 1 1 calc R U . . .
C55_2 C 0.0689(12) 0.5459(6) 0.48408(17) 0.060(5) Uani 1 1 d G U . . .
C56_2 C 0.0586(19) 0.6097(13) 0.4727(3) 0.066(6) Uani 1 1 d . U . . .
O57_2 O 0.0807(12) 0.6047(8) 0.4562(2) 0.069(5) Uani 1 1 d . U . . .
N58_2 N 0.0375(19) 0.6722(11) 0.4801(3) 0.094(7) Uani 1 1 d . U . . .
H58_2 H 0.026868 0.674069 0.491574 0.113 Uiso 1 1 calc R U . . .
C59_2 C 0.031(3) 0.7408(14) 0.4692(3) 0.112(8) Uani 1 1 d . U . . .
H59_2 H 0.087318 0.742068 0.461178 0.135 Uiso 1 1 calc R U . . .
C60_2 C 0.039(3) 0.8050(14) 0.4820(4) 0.121(12) Uani 1 1 d . U . . .
H60A_2 H 0.089187 0.837472 0.477916 0.181 Uiso 1 1 calc R U . . .
H60B_2 H 0.054082 0.787375 0.493868 0.181 Uiso 1 1 calc R U . . .
H60C_2 H -0.020486 0.831221 0.482223 0.181 Uiso 1 1 calc R U . . .
C61_2 C -0.0528(18) 0.7471(9) 0.4580(2) 0.139(9) Uani 1 1 d G U . . .
C62_2 C -0.131(2) 0.7077(9) 0.4645(2) 0.146(10) Uani 1 1 d G U . . .
H62_2 H -0.124966 0.678854 0.474815 0.175 Uiso 1 1 calc R U . . .
C63_2 C -0.2185(19) 0.7116(11) 0.4555(3) 0.182(12) Uani 1 1 d G U . . .
H63_2 H -0.270850 0.685245 0.459858 0.219 Uiso 1 1 calc R U . . .
C64_2 C -0.2276(16) 0.7547(12) 0.4401(3) 0.189(12) Uani 1 1 d G U . . .
H64_2 H -0.286104 0.757294 0.434097 0.227 Uiso 1 1 calc R U . . .
C65_2 C -0.1494(16) 0.7941(8) 0.43362(19) 0.175(11) Uani 1 1 d G U . . .
C66_2 C -0.0620(15) 0.7902(7) 0.44258(18) 0.151(10) Uani 1 1 d G U . . .
C67_2 C 0.0163(16) 0.8296(10) 0.4361(3) 0.163(10) Uani 1 1 d G U . . .
H67_2 H 0.074793 0.827020 0.442104 0.195 Uiso 1 1 calc R U . . .
C68_2 C 0.007(2) 0.8727(10) 0.4207(3) 0.193(13) Uani 1 1 d G U . . .
H68_2 H 0.059543 0.899070 0.416342 0.231 Uiso 1 1 calc R U . . .
C69_2 C -0.080(2) 0.8766(10) 0.4117(2) 0.230(17) Uani 1 1 d G U . . .
H69_2 H -0.086339 0.905462 0.401385 0.276 Uiso 1 1 calc R U . . .
C70_2 C -0.158(2) 0.8372(11) 0.4182(2) 0.211(14) Uani 1 1 d G U . . .
H70_2 H -0.216972 0.839804 0.412188 0.254 Uiso 1 1 calc R U . . .
C1_3 C 0.4565(12) 0.5982(10) 0.43068(19) 0.089(7) Uani 1 1 d G U . . .
H1_3 H 0.457356 0.622450 0.441762 0.107 Uiso 1 1 calc R U . . .
C2_3 C 0.5376(9) 0.5611(11) 0.4247(2) 0.090(8) Uani 1 1 d G U . . .
H2_3 H 0.592688 0.560471 0.431738 0.108 Uiso 1 1 calc R U . . .
C3_3 C 0.5362(10) 0.5248(10) 0.4081(3) 0.104(9) Uani 1 1 d G U . . .
H3_3 H 0.590498 0.500005 0.404092 0.125 Uiso 1 1 calc R U . . .
C4_3 C 0.4539(13) 0.5258(10) 0.3976(2) 0.089(8) Uani 1 1 d G U . . .
H4_3 H 0.452977 0.501516 0.386471 0.106 Uiso 1 1 calc R U . . .
C5_3 C 0.3728(10) 0.5629(9) 0.4036(2) 0.074(6) Uani 1 1 d G U . . .
H5_3 H 0.317644 0.563495 0.396494 0.089 Uiso 1 1 calc R U . . .
C6_3 C 0.3741(9) 0.5991(8) 0.4201(2) 0.062(5) Uani 1 1 d G U . . .
O7_3 O 0.1811(9) 0.7194(6) 0.41193(16) 0.063(4) Uani 1 1 d G U . . .
C8_3 C 0.2749(8) 0.7133(6) 0.4192(2) 0.067(5) Uani 1 1 d G U . . .
H8A_3 H 0.284097 0.749128 0.428737 0.081 Uiso 1 1 calc R U . . .
H8B_3 H 0.322109 0.722442 0.409797 0.081 Uiso 1 1 calc R U . . .
C9_3 C 0.2860(8) 0.6408(7) 0.42611(19) 0.056(4) Uani 1 1 d G U . . .
H9_3 H 0.291816 0.646260 0.439249 0.067 Uiso 1 1 calc R U . . .
N10_3 N 0.1989(10) 0.6022(5) 0.42316(18) 0.054(4) Uani 1 1 d G U . . .
C11_3 C 0.1340(7) 0.6507(7) 0.41439(18) 0.060(5) Uani 1 1 d G U . . .
N12_3 N 0.0028(8) 0.5820(6) 0.41795(15) 0.049(4) Uani 1 1 d G U . . .
C13_3 C 0.0442(7) 0.6441(7) 0.41018(19) 0.050(4) Uani 1 1 d G U . . .
C14_3 C -0.0117(10) 0.6924(6) 0.40011(19) 0.070(6) Uani 1 1 d G U . . .
H14_3 H 0.016038 0.733975 0.394915 0.084 Uiso 1 1 calc R U . . .
C15_3 C -0.1089(10) 0.6788(7) 0.39780(19) 0.069(6) Uani 1 1 d G U . . .
H15_3 H -0.146221 0.711114 0.391063 0.083 Uiso 1 1 calc R U . . .
C16_3 C -0.1503(7) 0.6167(8) 0.4056(2) 0.072(6) Uani 1 1 d G U . . .
H16_3 H -0.215314 0.607523 0.404023 0.086 Uiso 1 1 calc R U . . .
C17_3 C -0.0945(9) 0.5683(6) 0.41564(18) 0.052(5) Uani 1 1 d G U . . .
O18_3 O -0.2260(8) 0.4906(8) 0.42410(16) 0.075(4) Uani 1 1 d G U . . .
C19_3 C -0.1297(8) 0.5152(7) 0.42548(19) 0.061(5) Uani 1 1 d G U . . .
N20_3 N -0.0829(7) 0.4715(8) 0.4387(2) 0.062(4) Uani 1 1 d G U . . .
C21_3 C -0.1503(10) 0.4199(8) 0.4455(2) 0.075(6) Uani 1 1 d G U . . .
H21_3 H -0.127759 0.369222 0.443781 0.090 Uiso 1 1 calc R U . . .
C22_3 C -0.2387(8) 0.4317(8) 0.4365(2) 0.079(6) Uani 1 1 d G U . . .
H22A_3 H -0.288351 0.443967 0.445177 0.095 Uiso 1 1 calc R U . . .
H22B_3 H -0.257876 0.387419 0.430099 0.095 Uiso 1 1 calc R U . . .
C23_3 C -0.1649(13) 0.4368(11) 0.46580(19) 0.081(6) Uani 1 1 d G U . . .
C24_3 C -0.1777(14) 0.5098(10) 0.4710(3) 0.107(8) Uani 1 1 d G U . . .
H24_3 H -0.178420 0.546809 0.462284 0.129 Uiso 1 1 calc R U . . .
C25_3 C -0.1895(16) 0.5274(11) 0.4891(3) 0.145(11) Uani 1 1 d G U . . .
H25_3 H -0.198109 0.576197 0.492597 0.174 Uiso 1 1 calc R U . . .
C26_3 C -0.1885(14) 0.4720(15) 0.5021(2) 0.132(11) Uani 1 1 d G U . . .
H26_3 H -0.196410 0.483786 0.514277 0.159 Uiso 1 1 calc R U . . .
C27_3 C -0.1757(14) 0.3990(13) 0.4970(2) 0.127(10) Uani 1 1 d G U . . .
H27_3 H -0.175019 0.361987 0.505645 0.152 Uiso 1 1 calc R U . . .
C28_3 C -0.1639(14) 0.3814(9) 0.4788(3) 0.097(7) Uani 1 1 d G U . . .
H28_3 H -0.155329 0.332598 0.475332 0.117 Uiso 1 1 calc R U . . .
C1_4 C 0.0380(10) 0.8333(7) 0.3615(2) 0.064(6) Uani 1 1 d G U . . .
H1_4 H 0.073444 0.790063 0.360594 0.077 Uiso 1 1 calc R U . . .
C2_4 C -0.0615(11) 0.8307(8) 0.3609(2) 0.080(7) Uani 1 1 d G U . . .
H2_4 H -0.092581 0.785730 0.359528 0.096 Uiso 1 1 calc R U . . .
C3_4 C -0.1144(8) 0.8953(11) 0.3622(2) 0.099(8) Uani 1 1 d G U . . .
H3_4 H -0.180955 0.893602 0.361806 0.119 Uiso 1 1 calc R U . . .
C4_4 C -0.0679(12) 0.9626(9) 0.3642(2) 0.095(8) Uani 1 1 d G U . . .
H4_4 H -0.103306 1.005808 0.365149 0.114 Uiso 1 1 calc R U . . .
C5_4 C 0.0316(12) 0.9652(7) 0.3649(2) 0.083(7) Uani 1 1 d G U . . .
H5_4 H 0.062719 1.010143 0.366215 0.100 Uiso 1 1 calc R U . . .
C6_4 C 0.0845(8) 0.9005(9) 0.3635(2) 0.065(5) Uani 1 1 d G U . . .
O7_4 O 0.2890(10) 0.8171(8) 0.37984(16) 0.081(4) Uani 1 1 d G U . . .
C8_4 C 0.2263(13) 0.8781(9) 0.38201(14) 0.089(7) Uani 1 1 d G U . . .
H8A_4 H 0.259695 0.918535 0.387811 0.106 Uiso 1 1 calc R U . . .
H8B_4 H 0.172177 0.864302 0.389513 0.106 Uiso 1 1 calc R U . . .
C9_4 C 0.1941(11) 0.8998(8) 0.36458(19) 0.071(5) Uani 1 1 d G U . . .
H9_4 H 0.217098 0.949910 0.362293 0.085 Uiso 1 1 calc R U . . .
N10_4 N 0.2368(10) 0.8522(8) 0.35165(13) 0.063(4) Uani 1 1 d G U . . .
C11_4 C 0.2955(9) 0.8011(7) 0.36108(18) 0.062(5) Uani 1 1 d G U . . .
N12_4 N 0.3679(9) 0.7575(7) 0.33613(18) 0.061(5) Uani 1 1 d G U . . .
C13_4 C 0.3472(10) 0.7518(8) 0.35447(18) 0.066(5) Uani 1 1 d G U . . .
C14_4 C 0.3864(12) 0.6948(10) 0.36460(15) 0.082(7) Uani 1 1 d G U . . .
H14_4 H 0.372519 0.690909 0.376873 0.099 Uiso 1 1 calc R U . . .
C15_4 C 0.4462(12) 0.6435(8) 0.3564(2) 0.092(7) Uani 1 1 d G U . . .
H15_4 H 0.472447 0.605314 0.363185 0.111 Uiso 1 1 calc R U . . .
C16_4 C 0.4669(11) 0.6492(8) 0.3381(2) 0.089(7) Uani 1 1 d G U . . .
H16_4 H 0.506978 0.614915 0.332580 0.107 Uiso 1 1 calc R U . . .
C17_4 C 0.4277(11) 0.7063(9) 0.32793(15) 0.068(6) Uani 1 1 d G U . . .
O18_4 O 0.4939(10) 0.6678(6) 0.3008(2) 0.087(5) Uani 1 1 d G U . . .
C19_4 C 0.4396(11) 0.7184(8) 0.31122(15) 0.059(5) Uani 1 1 d G U . . .
N20_4 N 0.4123(9) 0.7777(6) 0.29980(19) 0.059(4) Uani 1 1 d G U . . .
C21_4 C 0.4497(13) 0.7637(8) 0.28227(17) 0.074(5) Uani 1 1 d G U . . .
H21_4 H 0.396036 0.758775 0.273795 0.089 Uiso 1 1 calc R U . . .
C22_4 C 0.5001(12) 0.6958(9) 0.28286(19) 0.090(7) Uani 1 1 d G U . . .
H22A_4 H 0.566637 0.703397 0.279553 0.108 Uiso 1 1 calc R U . . .
H22B_4 H 0.472073 0.661095 0.274398 0.108 Uiso 1 1 calc R U . . .
C23_4 C 0.5111(13) 0.8261(10) 0.2763(3) 0.089(7) Uani 1 1 d G U . . .
C24_4 C 0.5806(15) 0.8523(13) 0.2881(2) 0.113(9) Uani 1 1 d G U . . .
H24_4 H 0.586756 0.831693 0.299555 0.136 Uiso 1 1 calc R U . . .
C25_4 C 0.6410(14) 0.9093(13) 0.2828(3) 0.140(11) Uani 1 1 d G U . . .
H25_4 H 0.687496 0.926775 0.290709 0.168 Uiso 1 1 calc R U . . .
C26_4 C 0.6318(17) 0.9401(11) 0.2657(4) 0.139(12) Uani 1 1 d G U . . .
H26_4 H 0.672182 0.978176 0.262123 0.167 Uiso 1 1 calc R U . . .
C27_4 C 0.5623(18) 0.9139(13) 0.2538(3) 0.140(11) Uani 1 1 d G U . . .
H27_4 H 0.556126 0.934497 0.242382 0.169 Uiso 1 1 calc R U . . .
C28_4 C 0.5019(14) 0.8569(13) 0.2591(2) 0.108(8) Uani 1 1 d G U . . .
H28_4 H 0.455385 0.839414 0.251227 0.130 Uiso 1 1 calc R U . . .
S1_5 S 0.7752(6) 0.6217(5) 0.28886(10) 0.096(2) Uiso 1 1 d D U . . .
O2_5 O 0.8780(11) 0.6129(11) 0.2856(3) 0.124(7) Uiso 1 1 d D U . . .
O3_5 O 0.7136(13) 0.5760(10) 0.2775(2) 0.114(7) Uiso 1 1 d D U . . .
O4_5 O 0.7437(14) 0.6976(9) 0.2916(3) 0.145(9) Uiso 1 1 d D U . . .
C5_5 C 0.7628(13) 0.5842(11) 0.3092(3) 0.150(14) Uiso 1 1 d D U . . .
F6_5 F 0.7872(15) 0.5117(10) 0.3107(3) 0.183(9) Uiso 1 1 d D U . . .
F7_5 F 0.8174(15) 0.6152(12) 0.3227(2) 0.184(10) Uiso 1 1 d D U . . .
F8_5 F 0.6743(11) 0.5860(11) 0.3165(2) 0.141(7) Uiso 1 1 d D U . . .
S1_6 S 0.1553(7) 0.5910(6) 0.36042(14) 0.123(3) Uiso 1 1 d D U . . .
O2_6 O 0.1962(18) 0.6176(15) 0.3436(3) 0.174(11) Uiso 1 1 d D U . . .
O3_6 O 0.1635(18) 0.6386(13) 0.3760(3) 0.154(9) Uiso 1 1 d D U . . .
O4_6 O 0.178(3) 0.5128(12) 0.3637(5) 0.258(18) Uiso 1 1 d D U . . .
C5_6 C 0.0398(16) 0.5841(14) 0.3554(3) 0.146(14) Uiso 1 1 d D U . . .
F6_6 F -0.0138(16) 0.5523(13) 0.3684(3) 0.175(9) Uiso 1 1 d D U . . .
F7_6 F -0.0018(18) 0.6511(13) 0.3525(3) 0.200(11) Uiso 1 1 d D U . . .
F8_6 F 0.0176(15) 0.5454(12) 0.3403(3) 0.154(8) Uiso 1 1 d D U . . .
S1_7 S 0.6171(5) 0.2870(4) 0.46365(10) 0.085(2) Uiso 1 1 d D U . . .
O2_7 O 0.6150(13) 0.2702(10) 0.48270(19) 0.098(6) Uiso 1 1 d D U . . .
O3_7 O 0.7061(13) 0.2731(12) 0.4540(3) 0.125(7) Uiso 1 1 d D U . . .
O4_7 O 0.5732(10) 0.3567(8) 0.4586(2) 0.076(5) Uiso 1 1 d D U . . .
C5_7 C 0.5431(18) 0.2233(14) 0.4548(3) 0.195(19) Uiso 1 1 d D U . . .
F6_7 F 0.5741(15) 0.1515(11) 0.4556(3) 0.156(8) Uiso 1 1 d D U . . .
F7_7 F 0.4541(17) 0.2219(16) 0.4618(4) 0.214(12) Uiso 1 1 d D U . . .
F8_7 F 0.5272(15) 0.2263(12) 0.4367(3) 0.158(8) Uiso 1 1 d D U . . .
S1_8 S 0.7651(5) 1.0846(4) 0.31936(9) 0.0730(18) Uiso 1 1 d D U . . .
O2_8 O 0.7283(12) 1.0100(9) 0.3167(2) 0.101(5) Uiso 1 1 d D U . . .
O3_8 O 0.6923(12) 1.1339(10) 0.3264(3) 0.108(6) Uiso 1 1 d D U . . .
O4_8 O 0.8590(10) 1.0906(10) 0.3274(2) 0.081(5) Uiso 1 1 d D U . . .
C5_8 C 0.7810(16) 1.1120(13) 0.2982(3) 0.115(11) Uiso 1 1 d D U . . .
F6_8 F 0.7040(13) 1.1148(11) 0.2874(3) 0.139(7) Uiso 1 1 d D U . . .
F7_8 F 0.8184(16) 1.1808(12) 0.2963(3) 0.170(9) Uiso 1 1 d D U . . .
F8_8 F 0.8434(16) 1.0708(13) 0.2885(3) 0.160(8) Uiso 1 1 d D U . . .
S1_9 S -0.0737(9) 0.7364(8) 0.52967(19) 0.170(5) Uiso 1 1 d D U . . .
O2_9 O -0.084(3) 0.8150(13) 0.5264(5) 0.227(16) Uiso 1 1 d D U . . .
O3_9 O -0.032(3) 0.694(2) 0.5151(4) 0.268(19) Uiso 1 1 d D U . . .
O4_9 O -0.040(3) 0.716(2) 0.5481(4) 0.27(2) Uiso 1 1 d D U . . .
C5_9 C -0.187(2) 0.711(2) 0.5296(5) 0.33(3) Uiso 1 1 d D U . . .
F6_9 F -0.212(4) 0.708(4) 0.5120(5) 0.57(5) Uiso 1 1 d D U . . .
F7_9 F -0.205(4) 0.648(3) 0.5382(9) 0.55(5) Uiso 1 1 d D U . . .
F8_9 F -0.250(3) 0.758(3) 0.5367(9) 0.51(4) Uiso 1 1 d D U . . .
S1_10 S 0.3781(18) 1.122(2) 0.3665(5) 0.59(3) Uiso 1 1 d D U . . .
O2_10 O 0.366(4) 1.093(4) 0.3482(6) 0.47(4) Uiso 1 1 d D U . . .
O3_10 O 0.438(4) 1.187(3) 0.3691(12) 0.78(8) Uiso 1 1 d D U . . .
O4_10 O 0.388(4) 1.068(3) 0.3813(7) 0.40(3) Uiso 1 1 d D U . . .
C5_10 C 0.2660(11) 1.1502(9) 0.3694(2) 0.026(4) Uiso 1 1 d D U . . .
F6_10 F 0.200(3) 1.108(2) 0.3618(5) 0.33(2) Uiso 1 1 d D U . . .
F7_10 F 0.249(2) 1.2180(14) 0.3633(5) 0.263(16) Uiso 1 1 d D U . . .
F8_10 F 0.239(3) 1.151(3) 0.3864(3) 0.42(3) Uiso 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 O57_1 2.439(14) . ?
La1 O15_1 2.430(14) . ?
La1 N23_1 2.571(10) . ?
La1 N45_1 2.608(9) . ?
La1 N50_1 2.646(9) . ?
La1 N10_4 2.648(10) . ?
La1 N12_4 2.650(10) . ?
La1 N16_1 2.667(8) . ?
La1 N20_4 2.692(10) . ?
La2 O57_2 2.451(15) . ?
La2 O15_2 2.465(13) . ?
La2 N10_3 2.644(10) . ?
La2 N23_2 2.648(10) . ?
La2 N45_2 2.656(9) . ?
La2 N50_2 2.664(9) . ?
La2 N12_3 2.683(9) . ?
La2 N20_3 2.681(10) . ?
La2 N16_2 2.693(9) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C1_1 H1_1 0.9300 . ?
C2_1 C3_1 1.3900 . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.3900 . ?
C5_1 C10_1 1.3900 . ?
C6_1 C7_1 1.3900 . ?
C7_1 C8_1 1.3900 . ?
C7_1 C11_1 1.49(3) . ?
C8_1 C9_1 1.3900 . ?
C8_1 H8_1 0.9300 . ?
C9_1 C10_1 1.3900 . ?
C9_1 H9_1 0.9300 . ?
C10_1 H10_1 0.9300 . ?
C11_1 N13_1 1.44(3) . ?
C11_1 C12_1 1.49(3) . ?
C11_1 H11_1 0.9800 . ?
C12_1 H12A_1 0.9600 . ?
C12_1 H12B_1 0.9600 . ?
C12_1 H12C_1 0.9600 . ?
N13_1 C14_1 1.32(3) . ?
N13_1 H13_1 0.8600 . ?
C14_1 O15_1 1.27(2) . ?
C14_1 C17_1 1.45(2) . ?
N16_1 C17_1 1.3900 . ?
N16_1 C21_1 1.3900 . ?
C17_1 C18_1 1.3900 . ?
C18_1 C19_1 1.3900 . ?
C18_1 H18_1 0.9300 . ?
C19_1 C20_1 1.3900 . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.3900 . ?
C20_1 H20_1 0.9300 . ?
C21_1 N24_1 1.327(13) . ?
N22_1 C26_1 1.4200 . ?
N22_1 N23_1 1.4200 . ?
N23_1 N24_1 1.4200 . ?
N24_1 C25_1 1.4200 . ?
C25_1 C26_1 1.4200 . ?
C25_1 H25_1 0.9300 . ?
C26_1 C27_1 1.349(14) . ?
C27_1 C28_1 1.3900 . ?
C27_1 C32_1 1.3900 . ?
C28_1 C29_1 1.3900 . ?
C28_1 H28_1 0.9300 . ?
C29_1 C30_1 1.3900 . ?
C29_1 H29_1 0.9300 . ?
C30_1 C31_1 1.3900 . ?
C30_1 H30_1 0.9300 . ?
C31_1 C32_1 1.3900 . ?
C31_1 H31_1 0.9300 . ?
C32_1 C33_1 1.503(15) . ?
C33_1 C34_1 1.3900 . ?
C33_1 C38_1 1.3900 . ?
C34_1 C35_1 1.3900 . ?
C34_1 H34_1 0.9300 . ?
C35_1 C36_1 1.3900 . ?
C35_1 H35_1 0.9300 . ?
C36_1 C37_1 1.3900 . ?
C36_1 C39_1 1.549(16) . ?
C37_1 C38_1 1.3900 . ?
C37_1 H37_1 0.9300 . ?
C38_1 H38_1 0.9300 . ?
C39_1 C40_1 1.3900 . ?
C39_1 C44_1 1.3900 . ?
C40_1 C41_1 1.3900 . ?
C40_1 H40_1 0.9300 . ?
C41_1 C42_1 1.3900 . ?
C41_1 H41_1 0.9300 . ?
C42_1 C43_1 1.3900 . ?
C42_1 H42_1 0.9300 . ?
C43_1 C44_1 1.3900 . ?
C43_1 H43_1 0.9300 . ?
C44_1 N47_1 1.322(14) . ?
N45_1 C49_1 1.4200 . ?
N45_1 N46_1 1.4200 . ?
N46_1 N47_1 1.4200 . ?
N47_1 C48_1 1.4200 . ?
C48_1 C49_1 1.4200 . ?
C48_1 H48_1 0.9300 . ?
C49_1 C51_1 1.371(13) . ?
N50_1 C51_1 1.3900 . ?
N50_1 C55_1 1.3900 . ?
C51_1 C52_1 1.3900 . ?
C52_1 C53_1 1.3900 . ?
C52_1 H52_1 0.9300 . ?
C53_1 C54_1 1.3900 . ?
C53_1 H53_1 0.9300 . ?
C54_1 C55_1 1.3900 . ?
C54_1 H54_1 0.9300 . ?
C55_1 C56_1 1.43(2) . ?
C56_1 O57_1 1.25(2) . ?
C56_1 N58_1 1.29(3) . ?
N58_1 C59_1 1.42(3) . ?
N58_1 H58_1 0.8600 . ?
C59_1 C60_1 1.52(3) . ?
C59_1 C70_1 1.59(3) . ?
C59_1 H59_1 0.9800 . ?
C60_1 H60A_1 0.9600 . ?
C60_1 H60B_1 0.9600 . ?
C60_1 H60C_1 0.9600 . ?
C61_1 C62_1 1.3900 . ?
C61_1 C66_1 1.3900 . ?
C61_1 H61_1 0.9300 . ?
C62_1 C63_1 1.3900 . ?
C62_1 H62_1 0.9300 . ?
C63_1 C64_1 1.3900 . ?
C63_1 H63_1 0.9300 . ?
C64_1 C65_1 1.3900 . ?
C64_1 H64_1 0.9300 . ?
C65_1 C66_1 1.3900 . ?
C65_1 C70_1 1.3900 . ?
C66_1 C67_1 1.3900 . ?
C67_1 C68_1 1.3900 . ?
C67_1 H67_1 0.9300 . ?
C68_1 C69_1 1.3900 . ?
C68_1 H68_1 0.9300 . ?
C69_1 C70_1 1.3900 . ?
C69_1 H69_1 0.9300 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 H1_2 0.9300 . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.3900 . ?
C5_2 C10_2 1.3900 . ?
C6_2 C7_2 1.3900 . ?
C7_2 C8_2 1.3900 . ?
C7_2 H7_2 0.9300 . ?
C8_2 C9_2 1.3900 . ?
C8_2 H8_2 0.9300 . ?
C9_2 C10_2 1.3900 . ?
C9_2 H9_2 0.9300 . ?
C10_2 C11_2 1.50(3) . ?
C11_2 N13_2 1.49(3) . ?
C11_2 C12_2 1.52(3) . ?
C11_2 H11_2 0.9800 . ?
C12_2 H12A_2 0.9600 . ?
C12_2 H12B_2 0.9600 . ?
C12_2 H12C_2 0.9600 . ?
N13_2 C14_2 1.35(3) . ?
N13_2 H13_2 0.8600 . ?
C14_2 O15_2 1.24(3) . ?
C14_2 C17_2 1.48(3) . ?
N16_2 C17_2 1.3900 . ?
N16_2 C21_2 1.3900 . ?
C17_2 C18_2 1.3900 . ?
C18_2 C19_2 1.3900 . ?
C18_2 H18_2 0.9300 . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.3900 . ?
C20_2 H20_2 0.9300 . ?
C21_2 N24_2 1.362(15) . ?
N22_2 C26_2 1.4200 . ?
N22_2 N23_2 1.4200 . ?
N23_2 N24_2 1.4200 . ?
N24_2 C25_2 1.4200 . ?
C25_2 C26_2 1.4200 . ?
C25_2 H25_2 0.9300 . ?
C26_2 C27_2 1.263(16) . ?
C27_2 C28_2 1.3900 . ?
C27_2 C32_2 1.3900 . ?
C28_2 C29_2 1.3900 . ?
C28_2 H28_2 0.9300 . ?
C29_2 C30_2 1.3900 . ?
C29_2 H29_2 0.9300 . ?
C30_2 C31_2 1.3900 . ?
C30_2 H30_2 0.9300 . ?
C31_2 C32_2 1.3900 . ?
C31_2 H31_2 0.9300 . ?
C32_2 C33_2 1.486(17) . ?
C33_2 C34_2 1.3900 . ?
C33_2 C38_2 1.3900 . ?
C34_2 C35_2 1.3900 . ?
C34_2 H34_2 0.9300 . ?
C35_2 C36_2 1.3900 . ?
C35_2 H35_2 0.9300 . ?
C36_2 C37_2 1.3900 . ?
C36_2 C39_2 1.531(16) . ?
C37_2 C38_2 1.3900 . ?
C37_2 H37_2 0.9300 . ?
C38_2 H38_2 0.9300 . ?
C39_2 C40_2 1.3900 . ?
C39_2 C44_2 1.3900 . ?
C40_2 C41_2 1.3900 . ?
C40_2 H40_2 0.9300 . ?
C41_2 C42_2 1.3900 . ?
C41_2 H41_2 0.9300 . ?
C42_2 C43_2 1.3900 . ?
C42_2 H42_2 0.9300 . ?
C43_2 C44_2 1.3900 . ?
C43_2 H43_2 0.9300 . ?
C44_2 N47_2 1.326(15) . ?
N45_2 N46_2 1.4200 . ?
N45_2 C49_2 1.4200 . ?
N46_2 N47_2 1.4200 . ?
N47_2 C48_2 1.4200 . ?
C48_2 C49_2 1.4200 . ?
C48_2 H48_2 0.9300 . ?
C49_2 C51_2 1.332(13) . ?
N50_2 C51_2 1.3900 . ?
N50_2 C55_2 1.3900 . ?
C51_2 C52_2 1.3900 . ?
C52_2 C53_2 1.3900 . ?
C52_2 H52_2 0.9300 . ?
C53_2 C54_2 1.3900 . ?
C53_2 H53_2 0.9300 . ?
C54_2 C55_2 1.3900 . ?
C54_2 H54_2 0.9300 . ?
C55_2 C56_2 1.44(3) . ?
C56_2 O57_2 1.26(3) . ?
C56_2 N58_2 1.29(3) . ?
N58_2 C59_2 1.49(3) . ?
N58_2 H58_2 0.8600 . ?
C59_2 C60_2 1.50(4) . ?
C59_2 C61_2 1.44(4) . ?
C59_2 H59_2 0.9800 . ?
C60_2 H60A_2 0.9600 . ?
C60_2 H60B_2 0.9600 . ?
C60_2 H60C_2 0.9600 . ?
C61_2 C62_2 1.3900 . ?
C61_2 C66_2 1.3900 . ?
C62_2 C63_2 1.3900 . ?
C62_2 H62_2 0.9300 . ?
C63_2 C64_2 1.3900 . ?
C63_2 H63_2 0.9300 . ?
C64_2 C65_2 1.3900 . ?
C64_2 H64_2 0.9300 . ?
C65_2 C66_2 1.3900 . ?
C65_2 C70_2 1.3900 . ?
C66_2 C67_2 1.3900 . ?
C67_2 C68_2 1.3900 . ?
C67_2 H67_2 0.9300 . ?
C68_2 C69_2 1.3900 . ?
C68_2 H68_2 0.9300 . ?
C69_2 C70_2 1.3900 . ?
C69_2 H69_2 0.9300 . ?
C70_2 H70_2 0.9300 . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C1_3 H1_3 0.9300 . ?
C2_3 C3_3 1.3900 . ?
C2_3 H2_3 0.9300 . ?
C3_3 C4_3 1.3900 . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.3900 . ?
C4_3 H4_3 0.9300 . ?
C5_3 C6_3 1.3900 . ?
C5_3 H5_3 0.9300 . ?
C6_3 C9_3 1.510(17) . ?
O7_3 C8_3 1.4200 . ?
O7_3 C11_3 1.4200 . ?
C8_3 C9_3 1.4200 . ?
C8_3 H8A_3 0.9700 . ?
C8_3 H8B_3 0.9700 . ?
C9_3 N10_3 1.4200 . ?
C9_3 H9_3 0.9800 . ?
N10_3 C11_3 1.4200 . ?
C11_3 C13_3 1.298(14) . ?
N12_3 C13_3 1.3900 . ?
N12_3 C17_3 1.3900 . ?
C13_3 C14_3 1.3900 . ?
C14_3 C15_3 1.3900 . ?
C14_3 H14_3 0.9300 . ?
C15_3 C16_3 1.3900 . ?
C15_3 H15_3 0.9300 . ?
C16_3 C17_3 1.3900 . ?
C16_3 H16_3 0.9300 . ?
C17_3 C19_3 1.304(13) . ?
O18_3 C19_3 1.4200 . ?
O18_3 C22_3 1.4200 . ?
C19_3 N20_3 1.4200 . ?
N20_3 C21_3 1.4200 . ?
C21_3 C22_3 1.4200 . ?
C21_3 C23_3 1.54(2) . ?
C21_3 H21_3 0.9800 . ?
C22_3 H22A_3 0.9700 . ?
C22_3 H22B_3 0.9700 . ?
C23_3 C24_3 1.3900 . ?
C23_3 C28_3 1.3900 . ?
C24_3 C25_3 1.3900 . ?
C24_3 H24_3 0.9300 . ?
C25_3 C26_3 1.3900 . ?
C25_3 H25_3 0.9300 . ?
C26_3 C27_3 1.3900 . ?
C26_3 H26_3 0.9300 . ?
C27_3 C28_3 1.3900 . ?
C27_3 H27_3 0.9300 . ?
C28_3 H28_3 0.9300 . ?
C1_4 C2_4 1.3900 . ?
C1_4 C6_4 1.3900 . ?
C1_4 H1_4 0.9300 . ?
C2_4 C3_4 1.3900 . ?
C2_4 H2_4 0.9300 . ?
C3_4 C4_4 1.3900 . ?
C3_4 H3_4 0.9300 . ?
C4_4 C5_4 1.3900 . ?
C4_4 H4_4 0.9300 . ?
C5_4 C6_4 1.3900 . ?
C5_4 H5_4 0.9300 . ?
C6_4 C9_4 1.531(19) . ?
O7_4 C11_4 1.4200 . ?
O7_4 C8_4 1.4200 . ?
C8_4 C9_4 1.4200 . ?
C8_4 H8A_4 0.9700 . ?
C8_4 H8B_4 0.9700 . ?
C9_4 N10_4 1.4200 . ?
C9_4 H9_4 0.9800 . ?
N10_4 C11_4 1.4200 . ?
C11_4 C13_4 1.249(15) . ?
N12_4 C13_4 1.3900 . ?
N12_4 C17_4 1.3900 . ?
C13_4 C14_4 1.3900 . ?
C14_4 C15_4 1.3900 . ?
C14_4 H14_4 0.9300 . ?
C15_4 C16_4 1.3900 . ?
C15_4 H15_4 0.9300 . ?
C16_4 C17_4 1.3900 . ?
C16_4 H16_4 0.9300 . ?
C17_4 C19_4 1.266(15) . ?
O18_4 C19_4 1.4200 . ?
O18_4 C22_4 1.4200 . ?
C19_4 N20_4 1.4200 . ?
N20_4 C21_4 1.4200 . ?
C21_4 C22_4 1.4200 . ?
C21_4 C23_4 1.49(2) . ?
C21_4 H21_4 0.9800 . ?
C22_4 H22A_4 0.9700 . ?
C22_4 H22B_4 0.9700 . ?
C23_4 C24_4 1.3900 . ?
C23_4 C28_4 1.3900 . ?
C24_4 C25_4 1.3900 . ?
C24_4 H24_4 0.9300 . ?
C25_4 C26_4 1.3900 . ?
C25_4 H25_4 0.9300 . ?
C26_4 C27_4 1.3900 . ?
C26_4 H26_4 0.9300 . ?
C27_4 C28_4 1.3900 . ?
C27_4 H27_4 0.9300 . ?
C28_4 H28_4 0.9300 . ?
S1_5 O3_5 1.460(14) . ?
S1_5 O4_5 1.460(15) . ?
S1_5 O2_5 1.463(14) . ?
S1_5 C5_5 1.66(2) . ?
C5_5 F8_5 1.348(18) . ?
C5_5 F6_5 1.365(19) . ?
C5_5 F7_5 1.374(18) . ?
S1_6 O3_6 1.444(16) . ?
S1_6 O2_6 1.450(16) . ?
S1_6 O4_6 1.476(18) . ?
S1_6 C5_6 1.66(2) . ?
C5_6 F8_6 1.354(19) . ?
C5_6 F7_6 1.364(19) . ?
C5_6 F6_6 1.347(19) . ?
S1_7 O2_7 1.441(14) . ?
S1_7 O4_7 1.454(13) . ?
S1_7 O3_7 1.455(15) . ?
S1_7 C5_7 1.68(2) . ?
C5_7 F7_7 1.35(2) . ?
C5_7 F8_7 1.353(19) . ?
C5_7 F6_7 1.37(2) . ?
S1_8 O4_8 1.441(13) . ?
S1_8 O3_8 1.450(14) . ?
S1_8 O2_8 1.462(14) . ?
S1_8 C5_8 1.66(2) . ?
C5_8 F6_8 1.340(18) . ?
C5_8 F8_8 1.351(18) . ?
C5_8 F7_8 1.360(19) . ?
S1_9 O3_9 1.447(18) . ?
S1_9 O2_9 1.455(18) . ?
S1_9 O4_9 1.486(18) . ?
S1_9 C5_9 1.64(3) . ?
C5_9 F7_9 1.34(2) . ?
C5_9 F8_9 1.34(2) . ?
C5_9 F6_9 1.35(2) . ?
S1_10 O2_10 1.45(2) . ?
S1_10 O4_10 1.47(2) . ?
S1_10 O3_10 1.46(2) . ?
S1_10 C5_10 1.66(2) . ?
C5_10 F6_10 1.329(19) . ?
C5_10 F7_10 1.334(19) . ?
C5_10 F8_10 1.313(19) . ?

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
O57_1 La1 O15_1 85.9(5) . . ?
O57_1 La1 N23_1 148.0(5) . . ?
O15_1 La1 N23_1 121.9(4) . . ?
O57_1 La1 N45_1 123.1(4) . . ?
O15_1 La1 N45_1 81.8(5) . . ?
N23_1 La1 N45_1 79.9(4) . . ?
O57_1 La1 N50_1 61.4(4) . . ?
O15_1 La1 N50_1 74.1(4) . . ?
N23_1 La1 N50_1 136.7(4) . . ?
N45_1 La1 N50_1 61.8(4) . . ?
O57_1 La1 N10_4 73.2(4) . . ?
O15_1 La1 N10_4 80.6(5) . . ?
N23_1 La1 N10_4 94.4(5) . . ?
N45_1 La1 N10_4 154.9(4) . . ?
N50_1 La1 N10_4 128.8(4) . . ?
O57_1 La1 N12_4 74.1(5) . . ?
O15_1 La1 N12_4 141.8(5) . . ?
N23_1 La1 N12_4 74.0(4) . . ?
N45_1 La1 N12_4 136.3(5) . . ?
N50_1 La1 N12_4 120.1(4) . . ?
N10_4 La1 N12_4 62.8(4) . . ?
O57_1 La1 N16_1 140.5(5) . . ?
O15_1 La1 N16_1 61.6(4) . . ?
N23_1 La1 N16_1 60.6(4) . . ?
N45_1 La1 N16_1 76.5(4) . . ?
N50_1 La1 N16_1 122.4(4) . . ?
N10_4 La1 N16_1 79.5(4) . . ?
N12_4 La1 N16_1 117.5(4) . . ?
O57_1 La1 N20_4 89.8(5) . . ?
O15_1 La1 N20_4 150.9(5) . . ?
N23_1 La1 N20_4 73.2(4) . . ?
N45_1 La1 N20_4 76.5(4) . . ?
N50_1 La1 N20_4 78.6(4) . . ?
N10_4 La1 N20_4 125.4(4) . . ?
N12_4 La1 N20_4 62.7(4) . . ?
N16_1 La1 N20_4 129.6(4) . . ?
O57_2 La2 O15_2 83.2(5) . . ?
O57_2 La2 N10_3 70.6(5) . . ?
O15_2 La2 N10_3 75.9(4) . . ?
O57_2 La2 N23_2 147.6(5) . . ?
O15_2 La2 N23_2 121.5(5) . . ?
N10_3 La2 N23_2 93.8(4) . . ?
O57_2 La2 N45_2 122.0(4) . . ?
O15_2 La2 N45_2 83.8(5) . . ?
N10_3 La2 N45_2 154.9(4) . . ?
N23_2 La2 N45_2 84.1(4) . . ?
O57_2 La2 N50_2 61.3(4) . . ?
O15_2 La2 N50_2 72.3(4) . . ?
N10_3 La2 N50_2 124.3(4) . . ?
N23_2 La2 N50_2 141.8(4) . . ?
N45_2 La2 N50_2 60.8(4) . . ?
O57_2 La2 N12_3 72.9(4) . . ?
O15_2 La2 N12_3 137.4(4) . . ?
N10_3 La2 N12_3 63.1(4) . . ?
N23_2 La2 N12_3 74.7(4) . . ?
N45_2 La2 N12_3 138.8(4) . . ?
N50_2 La2 N12_3 121.4(4) . . ?
O57_2 La2 N20_3 88.0(5) . . ?
O15_2 La2 N20_3 152.2(4) . . ?
N10_3 La2 N20_3 125.5(4) . . ?
N23_2 La2 N20_3 78.2(5) . . ?
N45_2 La2 N20_3 78.6(4) . . ?
N50_2 La2 N20_3 80.2(4) . . ?
N12_3 La2 N20_3 62.8(4) . . ?
O57_2 La2 N16_2 139.1(5) . . ?
O15_2 La2 N16_2 61.1(4) . . ?
N10_3 La2 N16_2 81.3(4) . . ?
N23_2 La2 N16_2 60.4(4) . . ?
N45_2 La2 N16_2 76.0(4) . . ?
N50_2 La2 N16_2 118.7(4) . . ?
N12_3 La2 N16_2 119.8(4) . . ?
N20_3 La2 N16_2 132.9(4) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 H1_1 120.0 . . ?
C6_1 C1_1 H1_1 120.0 . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C4_1 C5_1 C10_1 120.0 . . ?
C6_1 C5_1 C10_1 120.0 . . ?
C7_1 C6_1 C5_1 120.0 . . ?
C7_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C6_1 C7_1 C8_1 120.0 . . ?
C6_1 C7_1 C11_1 124.0(11) . . ?
C8_1 C7_1 C11_1 115.9(11) . . ?
C9_1 C8_1 C7_1 120.0 . . ?
C9_1 C8_1 H8_1 120.0 . . ?
C7_1 C8_1 H8_1 120.0 . . ?
C8_1 C9_1 C10_1 120.0 . . ?
C8_1 C9_1 H9_1 120.0 . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C9_1 C10_1 C5_1 120.0 . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C5_1 C10_1 H10_1 120.0 . . ?
N13_1 C11_1 C7_1 115.4(18) . . ?
N13_1 C11_1 C12_1 110.4(18) . . ?
C7_1 C11_1 C12_1 113(2) . . ?
N13_1 C11_1 H11_1 105.5 . . ?
C7_1 C11_1 H11_1 105.5 . . ?
C12_1 C11_1 H11_1 105.5 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C14_1 N13_1 C11_1 123.2(17) . . ?
C14_1 N13_1 H13_1 118.4 . . ?
C11_1 N13_1 H13_1 118.4 . . ?
O15_1 C14_1 N13_1 120.1(19) . . ?
O15_1 C14_1 C17_1 119.8(18) . . ?
N13_1 C14_1 C17_1 119.9(18) . . ?
C14_1 O15_1 La1 127.8(13) . . ?
C17_1 N16_1 C21_1 120.0 . . ?
C17_1 N16_1 La1 118.3(6) . . ?
C21_1 N16_1 La1 121.7(6) . . ?
C18_1 C17_1 N16_1 120.0 . . ?
C18_1 C17_1 C14_1 127.5(12) . . ?
N16_1 C17_1 C14_1 112.2(12) . . ?
C17_1 C18_1 C19_1 120.0 . . ?
C17_1 C18_1 H18_1 120.0 . . ?
C19_1 C18_1 H18_1 120.0 . . ?
C20_1 C19_1 C18_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C21_1 120.0 . . ?
C19_1 C20_1 H20_1 120.0 . . ?
C21_1 C20_1 H20_1 120.0 . . ?
N24_1 C21_1 C20_1 124.5(10) . . ?
N24_1 C21_1 N16_1 115.5(10) . . ?
C20_1 C21_1 N16_1 120.0 . . ?
C26_1 N22_1 N23_1 108.0 . . ?
N24_1 N23_1 N22_1 108.0 . . ?
N24_1 N23_1 La1 121.6(7) . . ?
N22_1 N23_1 La1 130.2(7) . . ?
C21_1 N24_1 N23_1 120.4(11) . . ?
C21_1 N24_1 C25_1 131.6(11) . . ?
N23_1 N24_1 C25_1 108.0 . . ?
C26_1 C25_1 N24_1 108.0 . . ?
C26_1 C25_1 H25_1 126.0 . . ?
N24_1 C25_1 H25_1 126.0 . . ?
C27_1 C26_1 C25_1 132.9(12) . . ?
C27_1 C26_1 N22_1 117.6(12) . . ?
C25_1 C26_1 N22_1 108.0 . . ?
C26_1 C27_1 C28_1 118.5(13) . . ?
C26_1 C27_1 C32_1 121.4(13) . . ?
C28_1 C27_1 C32_1 120.0 . . ?
C27_1 C28_1 C29_1 120.0 . . ?
C27_1 C28_1 H28_1 120.0 . . ?
C29_1 C28_1 H28_1 120.0 . . ?
C28_1 C29_1 C30_1 120.0 . . ?
C28_1 C29_1 H29_1 120.0 . . ?
C30_1 C29_1 H29_1 120.0 . . ?
C31_1 C30_1 C29_1 120.0 . . ?
C31_1 C30_1 H30_1 120.0 . . ?
C29_1 C30_1 H30_1 120.0 . . ?
C30_1 C31_1 C32_1 120.0 . . ?
C30_1 C31_1 H31_1 120.0 . . ?
C32_1 C31_1 H31_1 120.0 . . ?
C31_1 C32_1 C27_1 120.0 . . ?
C31_1 C32_1 C33_1 124.9(12) . . ?
C27_1 C32_1 C33_1 115.1(12) . . ?
C34_1 C33_1 C38_1 120.0 . . ?
C34_1 C33_1 C32_1 123.1(11) . . ?
C38_1 C33_1 C32_1 116.7(11) . . ?
C35_1 C34_1 C33_1 120.0 . . ?
C35_1 C34_1 H34_1 120.0 . . ?
C33_1 C34_1 H34_1 120.0 . . ?
C34_1 C35_1 C36_1 120.0 . . ?
C34_1 C35_1 H35_1 120.0 . . ?
C36_1 C35_1 H35_1 120.0 . . ?
C37_1 C36_1 C35_1 120.0 . . ?
C37_1 C36_1 C39_1 117.5(11) . . ?
C35_1 C36_1 C39_1 122.5(11) . . ?
C36_1 C37_1 C38_1 120.0 . . ?
C36_1 C37_1 H37_1 120.0 . . ?
C38_1 C37_1 H37_1 120.0 . . ?
C37_1 C38_1 C33_1 120.0 . . ?
C37_1 C38_1 H38_1 120.0 . . ?
C33_1 C38_1 H38_1 120.0 . . ?
C40_1 C39_1 C44_1 120.0 . . ?
C40_1 C39_1 C36_1 116.2(11) . . ?
C44_1 C39_1 C36_1 123.8(11) . . ?
C41_1 C40_1 C39_1 120.0 . . ?
C41_1 C40_1 H40_1 120.0 . . ?
C39_1 C40_1 H40_1 120.0 . . ?
C40_1 C41_1 C42_1 120.0 . . ?
C40_1 C41_1 H41_1 120.0 . . ?
C42_1 C41_1 H41_1 120.0 . . ?
C41_1 C42_1 C43_1 120.0 . . ?
C41_1 C42_1 H42_1 120.0 . . ?
C43_1 C42_1 H42_1 120.0 . . ?
C44_1 C43_1 C42_1 120.0 . . ?
C44_1 C43_1 H43_1 120.0 . . ?
C42_1 C43_1 H43_1 120.0 . . ?
N47_1 C44_1 C43_1 116.6(13) . . ?
N47_1 C44_1 C39_1 123.4(13) . . ?
C43_1 C44_1 C39_1 120.0 . . ?
C49_1 N45_1 N46_1 108.0 . . ?
C49_1 N45_1 La1 119.7(7) . . ?
N46_1 N45_1 La1 132.3(7) . . ?
N47_1 N46_1 N45_1 108.0 . . ?
C44_1 N47_1 N46_1 122.6(12) . . ?
C44_1 N47_1 C48_1 129.4(12) . . ?
N46_1 N47_1 C48_1 108.0 . . ?
N47_1 C48_1 C49_1 108.0 . . ?
N47_1 C48_1 H48_1 126.0 . . ?
C49_1 C48_1 H48_1 126.0 . . ?
C51_1 C49_1 N45_1 120.6(11) . . ?
C51_1 C49_1 C48_1 131.3(11) . . ?
N45_1 C49_1 C48_1 108.0 . . ?
C51_1 N50_1 C55_1 120.0 . . ?
C51_1 N50_1 La1 121.6(6) . . ?
C55_1 N50_1 La1 118.0(6) . . ?
C49_1 C51_1 N50_1 115.7(10) . . ?
C49_1 C51_1 C52_1 124.3(10) . . ?
N50_1 C51_1 C52_1 120.0 . . ?
C51_1 C52_1 C53_1 120.0 . . ?
C51_1 C52_1 H52_1 120.0 . . ?
C53_1 C52_1 H52_1 120.0 . . ?
C54_1 C53_1 C52_1 120.0 . . ?
C54_1 C53_1 H53_1 120.0 . . ?
C52_1 C53_1 H53_1 120.0 . . ?
C55_1 C54_1 C53_1 120.0 . . ?
C55_1 C54_1 H54_1 120.0 . . ?
C53_1 C54_1 H54_1 120.0 . . ?
C54_1 C55_1 N50_1 120.0 . . ?
C54_1 C55_1 C56_1 127.7(12) . . ?
N50_1 C55_1 C56_1 112.3(12) . . ?
O57_1 C56_1 N58_1 121(2) . . ?
O57_1 C56_1 C55_1 119.8(18) . . ?
N58_1 C56_1 C55_1 119.1(19) . . ?
C56_1 O57_1 La1 127.0(13) . . ?
C56_1 N58_1 C59_1 124(2) . . ?
C56_1 N58_1 H58_1 118.1 . . ?
C59_1 N58_1 H58_1 118.1 . . ?
N58_1 C59_1 C60_1 113(2) . . ?
N58_1 C59_1 C70_1 113.5(19) . . ?
C60_1 C59_1 C70_1 112.2(18) . . ?
N58_1 C59_1 H59_1 105.8 . . ?
C60_1 C59_1 H59_1 105.8 . . ?
C70_1 C59_1 H59_1 105.8 . . ?
C59_1 C60_1 H60A_1 109.5 . . ?
C59_1 C60_1 H60B_1 109.5 . . ?
H60A_1 C60_1 H60B_1 109.5 . . ?
C59_1 C60_1 H60C_1 109.5 . . ?
H60A_1 C60_1 H60C_1 109.5 . . ?
H60B_1 C60_1 H60C_1 109.5 . . ?
C62_1 C61_1 C66_1 120.0 . . ?
C62_1 C61_1 H61_1 120.0 . . ?
C66_1 C61_1 H61_1 120.0 . . ?
C61_1 C62_1 C63_1 120.0 . . ?
C61_1 C62_1 H62_1 120.0 . . ?
C63_1 C62_1 H62_1 120.0 . . ?
C64_1 C63_1 C62_1 120.0 . . ?
C64_1 C63_1 H63_1 120.0 . . ?
C62_1 C63_1 H63_1 120.0 . . ?
C65_1 C64_1 C63_1 120.0 . . ?
C65_1 C64_1 H64_1 120.0 . . ?
C63_1 C64_1 H64_1 120.0 . . ?
C64_1 C65_1 C66_1 120.0 . . ?
C64_1 C65_1 C70_1 120.0 . . ?
C66_1 C65_1 C70_1 120.0 . . ?
C67_1 C66_1 C65_1 120.0 . . ?
C67_1 C66_1 C61_1 120.0 . . ?
C65_1 C66_1 C61_1 120.0 . . ?
C66_1 C67_1 C68_1 120.0 . . ?
C66_1 C67_1 H67_1 120.0 . . ?
C68_1 C67_1 H67_1 120.0 . . ?
C69_1 C68_1 C67_1 120.0 . . ?
C69_1 C68_1 H68_1 120.0 . . ?
C67_1 C68_1 H68_1 120.0 . . ?
C68_1 C69_1 C70_1 120.0 . . ?
C68_1 C69_1 H69_1 120.0 . . ?
C70_1 C69_1 H69_1 120.0 . . ?
C69_1 C70_1 C65_1 120.0 . . ?
C69_1 C70_1 C59_1 114.7(12) . . ?
C65_1 C70_1 C59_1 125.0(12) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 H1_2 120.0 . . ?
C6_2 C1_2 H1_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 C10_2 120.0 . . ?
C4_2 C5_2 C10_2 120.0 . . ?
C7_2 C6_2 C5_2 120.0 . . ?
C7_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C6_2 C7_2 C8_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C8_2 C7_2 H7_2 120.0 . . ?
C7_2 C8_2 C9_2 120.0 . . ?
C7_2 C8_2 H8_2 120.0 . . ?
C9_2 C8_2 H8_2 120.0 . . ?
C10_2 C9_2 C8_2 120.0 . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C9_2 C10_2 C5_2 120.0 . . ?
C9_2 C10_2 C11_2 120.6(12) . . ?
C5_2 C10_2 C11_2 119.3(12) . . ?
N13_2 C11_2 C10_2 109.0(18) . . ?
N13_2 C11_2 C12_2 101.1(19) . . ?
C10_2 C11_2 C12_2 113.1(18) . . ?
N13_2 C11_2 H11_2 111.1 . . ?
C10_2 C11_2 H11_2 111.1 . . ?
C12_2 C11_2 H11_2 111.1 . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C14_2 N13_2 C11_2 116.8(18) . . ?
C14_2 N13_2 H13_2 121.6 . . ?
C11_2 N13_2 H13_2 121.6 . . ?
O15_2 C14_2 N13_2 125(2) . . ?
O15_2 C14_2 C17_2 119(2) . . ?
N13_2 C14_2 C17_2 115.8(19) . . ?
C14_2 O15_2 La2 128.5(15) . . ?
C17_2 N16_2 C21_2 120.0 . . ?
C17_2 N16_2 La2 117.6(7) . . ?
C21_2 N16_2 La2 122.4(7) . . ?
C18_2 C17_2 N16_2 120.0 . . ?
C18_2 C17_2 C14_2 126.9(13) . . ?
N16_2 C17_2 C14_2 113.1(13) . . ?
C17_2 C18_2 C19_2 120.0 . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C20_2 C19_2 C18_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C21_2 C20_2 C19_2 120.0 . . ?
C21_2 C20_2 H20_2 120.0 . . ?
C19_2 C20_2 H20_2 120.0 . . ?
N24_2 C21_2 C20_2 123.7(12) . . ?
N24_2 C21_2 N16_2 116.2(12) . . ?
C20_2 C21_2 N16_2 120.0 . . ?
C26_2 N22_2 N23_2 108.0 . . ?
N22_2 N23_2 N24_2 108.0 . . ?
N22_2 N23_2 La2 131.0(8) . . ?
N24_2 N23_2 La2 121.0(8) . . ?
C21_2 N24_2 C25_2 132.0(12) . . ?
C21_2 N24_2 N23_2 120.0(12) . . ?
C25_2 N24_2 N23_2 108.0 . . ?
N24_2 C25_2 C26_2 108.0 . . ?
N24_2 C25_2 H25_2 126.0 . . ?
C26_2 C25_2 H25_2 126.0 . . ?
C27_2 C26_2 N22_2 123.2(14) . . ?
C27_2 C26_2 C25_2 127.2(14) . . ?
N22_2 C26_2 C25_2 108.0 . . ?
C26_2 C27_2 C28_2 115.6(15) . . ?
C26_2 C27_2 C32_2 124.2(15) . . ?
C28_2 C27_2 C32_2 120.0 . . ?
C29_2 C28_2 C27_2 120.0 . . ?
C29_2 C28_2 H28_2 120.0 . . ?
C27_2 C28_2 H28_2 120.0 . . ?
C28_2 C29_2 C30_2 120.0 . . ?
C28_2 C29_2 H29_2 120.0 . . ?
C30_2 C29_2 H29_2 120.0 . . ?
C29_2 C30_2 C31_2 120.0 . . ?
C29_2 C30_2 H30_2 120.0 . . ?
C31_2 C30_2 H30_2 120.0 . . ?
C32_2 C31_2 C30_2 120.0 . . ?
C32_2 C31_2 H31_2 120.0 . . ?
C30_2 C31_2 H31_2 120.0 . . ?
C31_2 C32_2 C27_2 120.0 . . ?
C31_2 C32_2 C33_2 122.2(13) . . ?
C27_2 C32_2 C33_2 117.6(13) . . ?
C34_2 C33_2 C38_2 120.0 . . ?
C34_2 C33_2 C32_2 121.5(14) . . ?
C38_2 C33_2 C32_2 118.4(14) . . ?
C35_2 C34_2 C33_2 120.0 . . ?
C35_2 C34_2 H34_2 120.0 . . ?
C33_2 C34_2 H34_2 120.0 . . ?
C34_2 C35_2 C36_2 120.0 . . ?
C34_2 C35_2 H35_2 120.0 . . ?
C36_2 C35_2 H35_2 120.0 . . ?
C37_2 C36_2 C35_2 120.0 . . ?
C37_2 C36_2 C39_2 117.5(13) . . ?
C35_2 C36_2 C39_2 122.5(13) . . ?
C36_2 C37_2 C38_2 120.0 . . ?
C36_2 C37_2 H37_2 120.0 . . ?
C38_2 C37_2 H37_2 120.0 . . ?
C37_2 C38_2 C33_2 120.0 . . ?
C37_2 C38_2 H38_2 120.0 . . ?
C33_2 C38_2 H38_2 120.0 . . ?
C40_2 C39_2 C44_2 120.0 . . ?
C40_2 C39_2 C36_2 112.9(12) . . ?
C44_2 C39_2 C36_2 127.0(12) . . ?
C41_2 C40_2 C39_2 120.0 . . ?
C41_2 C40_2 H40_2 120.0 . . ?
C39_2 C40_2 H40_2 120.0 . . ?
C40_2 C41_2 C42_2 120.0 . . ?
C40_2 C41_2 H41_2 120.0 . . ?
C42_2 C41_2 H41_2 120.0 . . ?
C41_2 C42_2 C43_2 120.0 . . ?
C41_2 C42_2 H42_2 120.0 . . ?
C43_2 C42_2 H42_2 120.0 . . ?
C44_2 C43_2 C42_2 120.0 . . ?
C44_2 C43_2 H43_2 120.0 . . ?
C42_2 C43_2 H43_2 120.0 . . ?
N47_2 C44_2 C43_2 112.7(12) . . ?
N47_2 C44_2 C39_2 127.2(12) . . ?
C43_2 C44_2 C39_2 120.0 . . ?
N46_2 N45_2 C49_2 108.0 . . ?
N46_2 N45_2 La2 133.2(7) . . ?
C49_2 N45_2 La2 118.5(7) . . ?
N45_2 N46_2 N47_2 108.0 . . ?
C44_2 N47_2 C48_2 130.0(12) . . ?
C44_2 N47_2 N46_2 122.0(12) . . ?
C48_2 N47_2 N46_2 108.0 . . ?
C49_2 C48_2 N47_2 108.0 . . ?
C49_2 C48_2 H48_2 126.0 . . ?
N47_2 C48_2 H48_2 126.0 . . ?
C51_2 C49_2 C48_2 130.6(11) . . ?
C51_2 C49_2 N45_2 121.3(12) . . ?
C48_2 C49_2 N45_2 108.0 . . ?
C51_2 N50_2 C55_2 120.0 . . ?
C51_2 N50_2 La2 121.6(6) . . ?
C55_2 N50_2 La2 117.7(6) . . ?
C49_2 C51_2 N50_2 115.5(11) . . ?
C49_2 C51_2 C52_2 124.1(11) . . ?
N50_2 C51_2 C52_2 120.0 . . ?
C53_2 C52_2 C51_2 120.0 . . ?
C53_2 C52_2 H52_2 120.0 . . ?
C51_2 C52_2 H52_2 120.0 . . ?
C52_2 C53_2 C54_2 120.0 . . ?
C52_2 C53_2 H53_2 120.0 . . ?
C54_2 C53_2 H53_2 120.0 . . ?
C55_2 C54_2 C53_2 120.0 . . ?
C55_2 C54_2 H54_2 120.0 . . ?
C53_2 C54_2 H54_2 120.0 . . ?
C54_2 C55_2 N50_2 120.0 . . ?
C54_2 C55_2 C56_2 127.3(13) . . ?
N50_2 C55_2 C56_2 112.6(13) . . ?
O57_2 C56_2 N58_2 122(2) . . ?
O57_2 C56_2 C55_2 119.0(19) . . ?
N58_2 C56_2 C55_2 119(2) . . ?
C56_2 O57_2 La2 127.2(14) . . ?
C56_2 N58_2 C59_2 121(2) . . ?
C56_2 N58_2 H58_2 119.5 . . ?
C59_2 N58_2 H58_2 119.5 . . ?
C60_2 C59_2 N58_2 108(2) . . ?
C60_2 C59_2 C61_2 111(3) . . ?
N58_2 C59_2 C61_2 115(3) . . ?
C60_2 C59_2 H59_2 107.6 . . ?
N58_2 C59_2 H59_2 107.6 . . ?
C61_2 C59_2 H59_2 107.6 . . ?
C59_2 C60_2 H60A_2 109.5 . . ?
C59_2 C60_2 H60B_2 109.5 . . ?
H60A_2 C60_2 H60B_2 109.5 . . ?
C59_2 C60_2 H60C_2 109.5 . . ?
H60A_2 C60_2 H60C_2 109.5 . . ?
H60B_2 C60_2 H60C_2 109.5 . . ?
C62_2 C61_2 C66_2 120.0 . . ?
C62_2 C61_2 C59_2 113.8(18) . . ?
C66_2 C61_2 C59_2 126.1(18) . . ?
C61_2 C62_2 C63_2 120.0 . . ?
C61_2 C62_2 H62_2 120.0 . . ?
C63_2 C62_2 H62_2 120.0 . . ?
C62_2 C63_2 C64_2 120.0 . . ?
C62_2 C63_2 H63_2 120.0 . . ?
C64_2 C63_2 H63_2 120.0 . . ?
C65_2 C64_2 C63_2 120.0 . . ?
C65_2 C64_2 H64_2 120.0 . . ?
C63_2 C64_2 H64_2 120.0 . . ?
C66_2 C65_2 C64_2 120.0 . . ?
C66_2 C65_2 C70_2 120.0 . . ?
C64_2 C65_2 C70_2 120.0 . . ?
C65_2 C66_2 C67_2 120.0 . . ?
C65_2 C66_2 C61_2 120.0 . . ?
C67_2 C66_2 C61_2 120.0 . . ?
C68_2 C67_2 C66_2 120.0 . . ?
C68_2 C67_2 H67_2 120.0 . . ?
C66_2 C67_2 H67_2 120.0 . . ?
C67_2 C68_2 C69_2 120.00(5) . . ?
C67_2 C68_2 H68_2 120.0 . . ?
C69_2 C68_2 H68_2 120.0 . . ?
C68_2 C69_2 C70_2 120.0 . . ?
C68_2 C69_2 H69_2 120.0 . . ?
C70_2 C69_2 H69_2 120.0 . . ?
C69_2 C70_2 C65_2 120.0 . . ?
C69_2 C70_2 H70_2 120.0 . . ?
C65_2 C70_2 H70_2 120.0 . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C2_3 C1_3 H1_3 120.0 . . ?
C6_3 C1_3 H1_3 120.0 . . ?
C3_3 C2_3 C1_3 120.0 . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C5_3 C4_3 C3_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 C9_3 119.0(12) . . ?
C1_3 C6_3 C9_3 121.0(12) . . ?
C8_3 O7_3 C11_3 108.0 . . ?
O7_3 C8_3 C9_3 108.0 . . ?
O7_3 C8_3 H8A_3 110.1 . . ?
C9_3 C8_3 H8A_3 110.1 . . ?
O7_3 C8_3 H8B_3 110.1 . . ?
C9_3 C8_3 H8B_3 110.1 . . ?
H8A_3 C8_3 H8B_3 108.4 . . ?
N10_3 C9_3 C8_3 108.0 . . ?
N10_3 C9_3 C6_3 113.9(11) . . ?
C8_3 C9_3 C6_3 116.5(11) . . ?
N10_3 C9_3 H9_3 105.9 . . ?
C8_3 C9_3 H9_3 105.9 . . ?
C6_3 C9_3 H9_3 105.9 . . ?
C9_3 N10_3 C11_3 108.0 . . ?
C9_3 N10_3 La2 136.1(7) . . ?
C11_3 N10_3 La2 111.3(7) . . ?
C13_3 C11_3 O7_3 119.8(11) . . ?
C13_3 C11_3 N10_3 131.9(11) . . ?
O7_3 C11_3 N10_3 108.0 . . ?
C13_3 N12_3 C17_3 120.0 . . ?
C13_3 N12_3 La2 120.4(6) . . ?
C17_3 N12_3 La2 119.5(6) . . ?
C11_3 C13_3 C14_3 127.7(11) . . ?
C11_3 C13_3 N12_3 112.2(11) . . ?
C14_3 C13_3 N12_3 120.0 . . ?
C13_3 C14_3 C15_3 120.0 . . ?
C13_3 C14_3 H14_3 120.0 . . ?
C15_3 C14_3 H14_3 120.0 . . ?
C16_3 C15_3 C14_3 120.0 . . ?
C16_3 C15_3 H15_3 120.0 . . ?
C14_3 C15_3 H15_3 120.0 . . ?
C15_3 C16_3 C17_3 120.0 . . ?
C15_3 C16_3 H16_3 120.0 . . ?
C17_3 C16_3 H16_3 120.0 . . ?
C19_3 C17_3 C16_3 123.7(10) . . ?
C19_3 C17_3 N12_3 115.6(10) . . ?
C16_3 C17_3 N12_3 120.0 . . ?
C19_3 O18_3 C22_3 108.0 . . ?
C17_3 C19_3 O18_3 123.3(11) . . ?
C17_3 C19_3 N20_3 128.7(11) . . ?
O18_3 C19_3 N20_3 108.0 . . ?
C21_3 N20_3 C19_3 108.0 . . ?
C21_3 N20_3 La2 138.2(7) . . ?
C19_3 N20_3 La2 112.3(7) . . ?
C22_3 C21_3 N20_3 108.0 . . ?
C22_3 C21_3 C23_3 108.2(11) . . ?
N20_3 C21_3 C23_3 107.5(12) . . ?
C22_3 C21_3 H21_3 111.0 . . ?
N20_3 C21_3 H21_3 111.0 . . ?
C23_3 C21_3 H21_3 111.0 . . ?
C21_3 C22_3 O18_3 108.0 . . ?
C21_3 C22_3 H22A_3 110.1 . . ?
O18_3 C22_3 H22A_3 110.1 . . ?
C21_3 C22_3 H22B_3 110.1 . . ?
O18_3 C22_3 H22B_3 110.1 . . ?
H22A_3 C22_3 H22B_3 108.4 . . ?
C24_3 C23_3 C28_3 120.0 . . ?
C24_3 C23_3 C21_3 118.3(14) . . ?
C28_3 C23_3 C21_3 121.7(14) . . ?
C23_3 C24_3 C25_3 120.0 . . ?
C23_3 C24_3 H24_3 120.0 . . ?
C25_3 C24_3 H24_3 120.0 . . ?
C26_3 C25_3 C24_3 120.0 . . ?
C26_3 C25_3 H25_3 120.0 . . ?
C24_3 C25_3 H25_3 120.0 . . ?
C25_3 C26_3 C27_3 120.0 . . ?
C25_3 C26_3 H26_3 120.0 . . ?
C27_3 C26_3 H26_3 120.0 . . ?
C26_3 C27_3 C28_3 120.0 . . ?
C26_3 C27_3 H27_3 120.0 . . ?
C28_3 C27_3 H27_3 120.0 . . ?
C23_3 C28_3 C27_3 120.0 . . ?
C23_3 C28_3 H28_3 120.0 . . ?
C27_3 C28_3 H28_3 120.0 . . ?
C2_4 C1_4 C6_4 120.0 . . ?
C2_4 C1_4 H1_4 120.0 . . ?
C6_4 C1_4 H1_4 120.0 . . ?
C1_4 C2_4 C3_4 120.0 . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C3_4 C2_4 H2_4 120.0 . . ?
C2_4 C3_4 C4_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C5_4 C4_4 C3_4 120.0 . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C4_4 C5_4 C6_4 120.0 . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C5_4 C6_4 C1_4 120.0 . . ?
C5_4 C6_4 C9_4 122.3(12) . . ?
C1_4 C6_4 C9_4 117.6(12) . . ?
C11_4 O7_4 C8_4 108.0 . . ?
O7_4 C8_4 C9_4 108.0 . . ?
O7_4 C8_4 H8A_4 110.1 . . ?
C9_4 C8_4 H8A_4 110.1 . . ?
O7_4 C8_4 H8B_4 110.1 . . ?
C9_4 C8_4 H8B_4 110.1 . . ?
H8A_4 C8_4 H8B_4 108.4 . . ?
N10_4 C9_4 C8_4 108.0 . . ?
N10_4 C9_4 C6_4 113.0(12) . . ?
C8_4 C9_4 C6_4 111.5(11) . . ?
N10_4 C9_4 H9_4 108.1 . . ?
C8_4 C9_4 H9_4 108.1 . . ?
C6_4 C9_4 H9_4 108.1 . . ?
C9_4 N10_4 C11_4 108.0 . . ?
C9_4 N10_4 La1 135.6(8) . . ?
C11_4 N10_4 La1 112.5(7) . . ?
C13_4 C11_4 O7_4 124.5(12) . . ?
C13_4 C11_4 N10_4 127.5(12) . . ?
O7_4 C11_4 N10_4 108.0 . . ?
C13_4 N12_4 C17_4 120.0 . . ?
C13_4 N12_4 La1 118.8(7) . . ?
C17_4 N12_4 La1 121.0(7) . . ?
C11_4 C13_4 N12_4 116.6(13) . . ?
C11_4 C13_4 C14_4 123.4(13) . . ?
N12_4 C13_4 C14_4 120.0 . . ?
C15_4 C14_4 C13_4 120.0 . . ?
C15_4 C14_4 H14_4 120.0 . . ?
C13_4 C14_4 H14_4 120.0 . . ?
C14_4 C15_4 C16_4 120.0 . . ?
C14_4 C15_4 H15_4 120.0 . . ?
C16_4 C15_4 H15_4 120.0 . . ?
C15_4 C16_4 C17_4 120.0 . . ?
C15_4 C16_4 H16_4 120.0 . . ?
C17_4 C16_4 H16_4 120.0 . . ?
C19_4 C17_4 C16_4 127.2(12) . . ?
C19_4 C17_4 N12_4 112.8(12) . . ?
C16_4 C17_4 N12_4 120.0 . . ?
C19_4 O18_4 C22_4 108.0 . . ?
C17_4 C19_4 N20_4 132.6(13) . . ?
C17_4 C19_4 O18_4 119.3(13) . . ?
N20_4 C19_4 O18_4 108.0 . . ?
C19_4 N20_4 C21_4 108.0 . . ?
C19_4 N20_4 La1 109.2(7) . . ?
C21_4 N20_4 La1 141.2(8) . . ?
N20_4 C21_4 C22_4 108.0 . . ?
N20_4 C21_4 C23_4 110.4(13) . . ?
C22_4 C21_4 C23_4 112.6(12) . . ?
N20_4 C21_4 H21_4 108.6 . . ?
C22_4 C21_4 H21_4 108.6 . . ?
C23_4 C21_4 H21_4 108.6 . . ?
C21_4 C22_4 O18_4 108.0 . . ?
C21_4 C22_4 H22A_4 110.1 . . ?
O18_4 C22_4 H22A_4 110.1 . . ?
C21_4 C22_4 H22B_4 110.1 . . ?
O18_4 C22_4 H22B_4 110.1 . . ?
H22A_4 C22_4 H22B_4 108.4 . . ?
C24_4 C23_4 C28_4 120.0 . . ?
C24_4 C23_4 C21_4 118.4(16) . . ?
C28_4 C23_4 C21_4 121.6(16) . . ?
C23_4 C24_4 C25_4 120.0 . . ?
C23_4 C24_4 H24_4 120.0 . . ?
C25_4 C24_4 H24_4 120.0 . . ?
C24_4 C25_4 C26_4 120.0 . . ?
C24_4 C25_4 H25_4 120.0 . . ?
C26_4 C25_4 H25_4 120.0 . . ?
C25_4 C26_4 C27_4 120.0 . . ?
C25_4 C26_4 H26_4 120.0 . . ?
C27_4 C26_4 H26_4 120.0 . . ?
C28_4 C27_4 C26_4 120.0 . . ?
C28_4 C27_4 H27_4 120.0 . . ?
C26_4 C27_4 H27_4 120.0 . . ?
C27_4 C28_4 C23_4 120.0 . . ?
C27_4 C28_4 H28_4 120.0 . . ?
C23_4 C28_4 H28_4 120.0 . . ?
O3_5 S1_5 O4_5 115.9(11) . . ?
O3_5 S1_5 O2_5 114.9(10) . . ?
O4_5 S1_5 O2_5 114.9(11) . . ?
O3_5 S1_5 C5_5 103.0(9) . . ?
O4_5 S1_5 C5_5 103.3(10) . . ?
O2_5 S1_5 C5_5 102.0(10) . . ?
F8_5 C5_5 F6_5 102.6(17) . . ?
F8_5 C5_5 F7_5 102.0(16) . . ?
F6_5 C5_5 F7_5 101.3(17) . . ?
F8_5 C5_5 S1_5 116.7(15) . . ?
F6_5 C5_5 S1_5 116.4(15) . . ?
F7_5 C5_5 S1_5 115.5(15) . . ?
O3_6 S1_6 O2_6 117.0(16) . . ?
O3_6 S1_6 O4_6 115.2(18) . . ?
O2_6 S1_6 O4_6 112.1(18) . . ?
O3_6 S1_6 C5_6 107.4(14) . . ?
O2_6 S1_6 C5_6 102.5(14) . . ?
O4_6 S1_6 C5_6 100.1(17) . . ?
F8_6 C5_6 F7_6 103(2) . . ?
F8_6 C5_6 F6_6 104(2) . . ?
F7_6 C5_6 F6_6 105(2) . . ?
F8_6 C5_6 S1_6 116.4(19) . . ?
F7_6 C5_6 S1_6 112.4(19) . . ?
F6_6 C5_6 S1_6 114.4(19) . . ?
O2_7 S1_7 O4_7 115.2(11) . . ?
O2_7 S1_7 O3_7 117.4(12) . . ?
O4_7 S1_7 O3_7 112.6(12) . . ?
O2_7 S1_7 C5_7 103.0(12) . . ?
O4_7 S1_7 C5_7 103.8(11) . . ?
O3_7 S1_7 C5_7 102.3(12) . . ?
F7_7 C5_7 F8_7 103(2) . . ?
F7_7 C5_7 F6_7 105(2) . . ?
F8_7 C5_7 F6_7 97.9(19) . . ?
F7_7 C5_7 S1_7 115(2) . . ?
F8_7 C5_7 S1_7 117.3(19) . . ?
F6_7 C5_7 S1_7 116.0(19) . . ?
O4_8 S1_8 O3_8 116.3(11) . . ?
O4_8 S1_8 O2_8 116.3(11) . . ?
O3_8 S1_8 O2_8 111.9(11) . . ?
O4_8 S1_8 C5_8 104.1(11) . . ?
O3_8 S1_8 C5_8 104.4(11) . . ?
O2_8 S1_8 C5_8 101.5(11) . . ?
F6_8 C5_8 F8_8 103.0(19) . . ?
F6_8 C5_8 F7_8 102.3(19) . . ?
F8_8 C5_8 F7_8 102(2) . . ?
F6_8 C5_8 S1_8 117.8(17) . . ?
F8_8 C5_8 S1_8 114.8(17) . . ?
F7_8 C5_8 S1_8 114.9(17) . . ?
O3_9 S1_9 O2_9 116(2) . . ?
O3_9 S1_9 O4_9 115(2) . . ?
O2_9 S1_9 O4_9 115(2) . . ?
O3_9 S1_9 C5_9 103.4(19) . . ?
O2_9 S1_9 C5_9 100.5(19) . . ?
O4_9 S1_9 C5_9 103.9(19) . . ?
F7_9 C5_9 F8_9 104(3) . . ?
F7_9 C5_9 F6_9 112(3) . . ?
F8_9 C5_9 F6_9 104(3) . . ?
F7_9 C5_9 S1_9 115(3) . . ?
F8_9 C5_9 S1_9 117(3) . . ?
F6_9 C5_9 S1_9 105(3) . . ?
O2_10 S1_10 O4_10 118(3) . . ?
O2_10 S1_10 O3_10 119(3) . . ?
O4_10 S1_10 O3_10 112(3) . . ?
O2_10 S1_10 C5_10 97(2) . . ?
O4_10 S1_10 C5_10 101(2) . . ?
O3_10 S1_10 C5_10 106(3) . . ?
F6_10 C5_10 F7_10 105(2) . . ?
F6_10 C5_10 F8_10 102(2) . . ?
F7_10 C5_10 F8_10 105(2) . . ?
F6_10 C5_10 S1_10 115(2) . . ?
F7_10 C5_10 S1_10 114.3(19) . . ?
F8_10 C5_10 S1_10 114(2) . . ?

_refine_diff_density_max         1.058
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.126




# start Validation Reply Form
_vrf_THETM01_LaLRGS              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals of this supramolecular assembly 
diffract very weakly in nature.There was just no significant
diffraction intensity at high angles (Theta > 24) even though
we optimized the measurement.
;
_vrf_PLAT342_LaLRGS              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02237 Ang.  
RESPONSE: Due to the reason described above, the sample is very weakly 
diffracting in nature. A bunch of constraints and restrains have to be applied 
to make the refinement stable and converge.
;
_vrf_PLAT987_LaLRGS              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: The crystals of this supramolecular assembly diffract
very weakly in nature, possibly due to highly-disordered counterions 
and solvents existing in the unit cell, which occupy as much as 
20% of the unit cell based on PLATON calculation. These residual 
electron intensities were removed by the PLATON/SQUEEZE routine, 
resulting in the Flack X value slightly greater than zero.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_LaLR
_database_code_depnum_ccdc_archive 'CCDC 2060000'
loop_
_audit_author_name
_audit_author_address
'Ran Chen'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H44 La F3 N10 O7 S, C F3 O3 S [+ solvent]'
_chemical_formula_sum            'C60 H44 La F6 N10 O10 S2 [+ solvent]'
_chemical_formula_weight         1382.09

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.2522(8)
_cell_length_b                   22.2469(9)
_cell_length_c                   32.4795(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14633.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      23.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             5576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.711
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83248
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.109
_diffrn_reflns_theta_max         23.275
_diffrn_reflns_theta_full        23.275
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21047
_reflns_number_gt                14963
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1362P)²+70.3137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5103 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         21047
_refine_ls_number_parameters     1351
_refine_ls_number_restraints     1709
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2503
_refine_ls_wR_factor_gt          0.2210
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_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 0.78557(4) 0.49797(4) 0.51598(3) 0.0330(2) Uani 1 1 d . . . . .
La2 La 0.23127(4) 0.50207(4) 0.51454(3) 0.0353(3) Uani 1 1 d . . . . .
C1_1 C 0.8376(9) 0.7791(4) 0.6616(4) 0.112(5) Uani 1 1 d G U . . .
H1_1 H 0.839573 0.816904 0.675164 0.134 Uiso 1 1 calc R U . . .
C2_1 C 0.8216(9) 0.7762(6) 0.6201(4) 0.104(5) Uani 1 1 d G U . . .
H2_1 H 0.812505 0.812041 0.605203 0.125 Uiso 1 1 calc R U . . .
C3_1 C 0.8187(8) 0.7209(7) 0.6003(3) 0.103(5) Uani 1 1 d G U . . .
H3_1 H 0.807756 0.718902 0.571859 0.124 Uiso 1 1 calc R U . . .
C4_1 C 0.8320(9) 0.6684(5) 0.6220(3) 0.105(5) Uani 1 1 d G U . . .
H4_1 H 0.830077 0.630625 0.608475 0.126 Uiso 1 1 calc R U . . .
C5_1 C 0.8481(6) 0.6713(4) 0.6636(3) 0.105(5) Uani 1 1 d G U . . .
C6_1 C 0.8509(6) 0.7267(4) 0.6834(3) 0.111(5) Uani 1 1 d G U . . .
C7_1 C 0.8670(9) 0.7295(5) 0.7249(3) 0.114(5) Uani 1 1 d G U . . .
H7_1 H 0.868911 0.767356 0.738473 0.137 Uiso 1 1 calc R U . . .
C8_1 C 0.8802(9) 0.6771(6) 0.7467(3) 0.112(6) Uani 1 1 d G U . . .
H8_1 H 0.891232 0.679081 0.775091 0.134 Uiso 1 1 calc R U . . .
C9_1 C 0.8774(9) 0.6218(5) 0.7269(4) 0.106(5) Uani 1 1 d G U . . .
H9_1 H 0.886484 0.585941 0.741748 0.127 Uiso 1 1 calc DR U . . .
C10_1 C 0.8613(9) 0.6189(4) 0.6853(4) 0.100(4) Uani 1 1 d G U . . .
C11_1 C 0.8616(13) 0.5532(10) 0.6664(7) 0.078(4) Uani 1 1 d D U . . .
H11_1 H 0.886361 0.554708 0.639727 0.094 Uiso 1 1 calc R U . . .
C12_1 C 0.8865(14) 0.4979(10) 0.6909(7) 0.105(7) Uani 1 1 d D U . . .
H12A_1 H 0.850807 0.468317 0.693211 0.157 Uiso 1 1 calc R U . . .
H12B_1 H 0.900340 0.510563 0.718440 0.157 Uiso 1 1 calc DR U . . .
H12C_1 H 0.924041 0.479747 0.676442 0.157 Uiso 1 1 calc R U . . .
N13_1 N 0.7911(9) 0.5345(8) 0.6570(5) 0.063(3) Uani 1 1 d . U . . .
H13_1 H 0.761855 0.535428 0.677040 0.075 Uiso 1 1 calc R U . . .
C14_1 C 0.7715(10) 0.5164(8) 0.6190(5) 0.051(3) Uani 1 1 d . U . . .
O15_1 O 0.8115(6) 0.5202(5) 0.5891(3) 0.047(3) Uani 1 1 d . U . . .
N16_1 N 0.6933(4) 0.4752(5) 0.5735(3) 0.041(3) Uani 1 1 d G U . . .
C17_1 C 0.7052(4) 0.4964(5) 0.6131(3) 0.049(3) Uani 1 1 d G U . . .
C18_1 C 0.6554(5) 0.4949(6) 0.6424(2) 0.054(3) Uani 1 1 d G U . . .
H18_1 H 0.663524 0.509431 0.669478 0.065 Uiso 1 1 calc R U . . .
C19_1 C 0.5936(5) 0.4722(6) 0.6323(3) 0.054(4) Uani 1 1 d G U . . .
H19_1 H 0.559476 0.471127 0.652360 0.064 Uiso 1 1 calc R U . . .
C20_1 C 0.5816(4) 0.4509(5) 0.5927(3) 0.050(3) Uani 1 1 d G U . . .
H20_1 H 0.539382 0.435370 0.585774 0.060 Uiso 1 1 calc R U . . .
C21_1 C 0.6315(5) 0.4524(5) 0.5633(2) 0.040(3) Uani 1 1 d G U . . .
N22_1 N 0.5951(5) 0.3915(5) 0.4615(3) 0.055(3) Uani 1 1 d G U . . .
N23_1 N 0.6620(5) 0.4097(5) 0.4577(2) 0.045(3) Uani 1 1 d G U . . .
N24_1 N 0.6820(4) 0.4346(5) 0.4960(3) 0.042(3) Uani 1 1 d G U . . .
C25_1 C 0.6274(5) 0.4318(5) 0.5234(2) 0.039(3) Uani 1 1 d G U . . .
C26_1 C 0.5737(4) 0.4051(5) 0.5020(3) 0.048(3) Uani 1 1 d G U . . .
H26_1 H 0.530971 0.397747 0.512985 0.057 Uiso 1 1 calc R U . . .
C27_1 C 0.5643(6) 0.3621(6) 0.4316(4) 0.060(3) Uani 1 1 d G U . . .
C28_1 C 0.5374(7) 0.3064(6) 0.4413(3) 0.064(4) Uani 1 1 d G U . . .
H28_1 H 0.542239 0.290599 0.468335 0.076 Uiso 1 1 calc R U . . .
C29_1 C 0.5034(7) 0.2739(5) 0.4116(4) 0.068(4) Uani 1 1 d G U . . .
H29_1 H 0.484979 0.235858 0.418237 0.082 Uiso 1 1 calc R U . . .
C30_1 C 0.4962(7) 0.2971(6) 0.3721(4) 0.076(4) Uani 1 1 d G U . . .
H30_1 H 0.472990 0.274885 0.351754 0.091 Uiso 1 1 calc R U . . .
C31_1 C 0.5231(8) 0.3528(6) 0.3624(3) 0.077(4) Uani 1 1 d G U . . .
H31_1 H 0.518262 0.368655 0.335368 0.093 Uiso 1 1 calc R U . . .
C32_1 C 0.5571(7) 0.3853(5) 0.3921(4) 0.067(4) Uani 1 1 d G U . . .
C33_1 C 0.5884(7) 0.4445(5) 0.3779(4) 0.065(4) Uani 1 1 d G U . . .
C34_1 C 0.6186(8) 0.4449(5) 0.3395(4) 0.076(4) Uani 1 1 d G U . . .
H34_1 H 0.618014 0.409724 0.322860 0.091 Uiso 1 1 calc R U . . .
C35_1 C 0.6498(8) 0.4966(6) 0.3254(3) 0.075(4) Uani 1 1 d G U . . .
H35_1 H 0.670427 0.496830 0.299140 0.090 Uiso 1 1 calc R U . . .
C36_1 C 0.6506(7) 0.5480(5) 0.3497(4) 0.068(4) Uani 1 1 d G U . . .
C37_1 C 0.6204(7) 0.5477(5) 0.3881(4) 0.064(4) Uani 1 1 d G U . . .
H37_1 H 0.620987 0.582788 0.404755 0.077 Uiso 1 1 calc R U . . .
C38_1 C 0.5892(7) 0.4959(6) 0.4022(3) 0.066(4) Uani 1 1 d G U . . .
H38_1 H 0.568574 0.495682 0.428477 0.079 Uiso 1 1 calc R U . . .
C39_1 C 0.6874(7) 0.6000(5) 0.3345(4) 0.070(4) Uani 1 1 d G U . . .
C40_1 C 0.6620(6) 0.6383(6) 0.3046(4) 0.080(4) Uani 1 1 d G U . . .
H40_1 H 0.618602 0.632053 0.294293 0.096 Uiso 1 1 calc R U . . .
C41_1 C 0.6999(8) 0.6856(5) 0.2898(4) 0.081(5) Uani 1 1 d G U . . .
H41_1 H 0.682519 0.711793 0.269414 0.097 Uiso 1 1 calc R U . . .
C42_1 C 0.7634(8) 0.6947(5) 0.3049(4) 0.076(4) Uani 1 1 d G U . . .
H42_1 H 0.789319 0.727119 0.294823 0.091 Uiso 1 1 calc R U . . .
C43_1 C 0.7888(7) 0.6565(5) 0.3348(4) 0.071(4) Uani 1 1 d G U . . .
H43_1 H 0.832201 0.662705 0.345112 0.085 Uiso 1 1 calc R U . . .
C44_1 C 0.7509(8) 0.6091(5) 0.3496(3) 0.066(4) Uani 1 1 d G U . . .
N45_1 N 0.7883(7) 0.5256(4) 0.4390(2) 0.045(3) Uani 1 1 d G U . . .
N46_1 N 0.7711(7) 0.5800(3) 0.4188(3) 0.057(3) Uani 1 1 d G U . . .
N47_1 N 0.7758(7) 0.5702(4) 0.3756(2) 0.063(3) Uani 1 1 d G U . . .
C48_1 C 0.7959(8) 0.5098(4) 0.3692(2) 0.058(4) Uani 1 1 d G U . . .
H48_1 H 0.802935 0.491100 0.343280 0.070 Uiso 1 1 calc R U . . .
C49_1 C 0.8037(7) 0.4822(3) 0.4083(3) 0.047(3) Uani 1 1 d G U . . .
N50_1 N 0.8145(5) 0.4126(3) 0.4603(3) 0.038(3) Uani 1 1 d G U . . .
C51_1 C 0.8173(6) 0.4244(3) 0.4183(3) 0.044(3) Uani 1 1 d G U . . .
C52_1 C 0.8303(7) 0.3780(4) 0.3907(2) 0.054(4) Uani 1 1 d G U . . .
H52_1 H 0.832244 0.386037 0.362006 0.065 Uiso 1 1 calc R U . . .
C53_1 C 0.8405(7) 0.3199(4) 0.4052(3) 0.053(4) Uani 1 1 d G U . . .
H53_1 H 0.849379 0.288271 0.386337 0.064 Uiso 1 1 calc R U . . .
C54_1 C 0.8377(6) 0.3082(3) 0.4472(3) 0.049(3) Uani 1 1 d G U . . .
H54_1 H 0.844664 0.268509 0.457039 0.058 Uiso 1 1 calc R U . . .
C55_1 C 0.8247(6) 0.3545(4) 0.4747(2) 0.040(3) Uani 1 1 d G U . . .
C56_1 C 0.8158(8) 0.3506(7) 0.5181(5) 0.038(3) Uani 1 1 d . U . . .
O57_1 O 0.8122(5) 0.3969(5) 0.5402(3) 0.036(2) Uani 1 1 d . U . . .
N58_1 N 0.8098(8) 0.2966(6) 0.5358(4) 0.047(3) Uani 1 1 d . U . . .
H58_1 H 0.812389 0.264120 0.520343 0.056 Uiso 1 1 calc R U . . .
C59_1 C 0.7991(11) 0.2899(8) 0.5806(6) 0.057(3) Uani 1 1 d . U . . .
H59_1 H 0.828396 0.319383 0.594874 0.068 Uiso 1 1 calc R U . . .
C60_1 C 0.8207(13) 0.2279(8) 0.5932(6) 0.068(5) Uani 1 1 d . U . . .
H60A_1 H 0.781932 0.201742 0.595512 0.101 Uiso 1 1 calc R U . . .
H60B_1 H 0.843251 0.230007 0.619822 0.101 Uiso 1 1 calc R U . . .
H60C_1 H 0.850881 0.211655 0.572418 0.101 Uiso 1 1 calc R U . . .
C61_1 C 0.7279(5) 0.3036(5) 0.5933(3) 0.063(3) Uani 1 1 d G U . . .
C62_1 C 0.6788(6) 0.2816(5) 0.5674(3) 0.062(4) Uani 1 1 d G U . . .
H62_1 H 0.690189 0.265639 0.541219 0.075 Uiso 1 1 calc R U . . .
C63_1 C 0.6132(6) 0.2828(5) 0.5799(3) 0.070(4) Uani 1 1 d G U . . .
H63_1 H 0.579688 0.267707 0.562221 0.084 Uiso 1 1 calc R U . . .
C64_1 C 0.5966(5) 0.3061(5) 0.6182(3) 0.077(4) Uani 1 1 d G U . . .
H64_1 H 0.551712 0.306928 0.626754 0.092 Uiso 1 1 calc R U . . .
C65_1 C 0.6456(5) 0.3282(4) 0.6441(2) 0.080(4) Uani 1 1 d G U . . .
C66_1 C 0.7112(5) 0.3269(3) 0.6316(2) 0.071(4) Uani 1 1 d G U . . .
C67_1 C 0.7603(5) 0.3490(5) 0.6575(3) 0.076(4) Uani 1 1 d G U . . .
H67_1 H 0.805120 0.348158 0.648942 0.091 Uiso 1 1 calc R U . . .
C68_1 C 0.7436(7) 0.3723(5) 0.6958(3) 0.081(5) Uani 1 1 d G U . . .
H68_1 H 0.777146 0.387379 0.713476 0.098 Uiso 1 1 calc R U . . .
C69_1 C 0.6780(8) 0.3735(5) 0.7083(2) 0.087(5) Uani 1 1 d G U . . .
H69_1 H 0.666646 0.389448 0.734479 0.104 Uiso 1 1 calc R U . . .
C70_1 C 0.6290(6) 0.3515(5) 0.6824(3) 0.084(5) Uani 1 1 d G U . . .
H70_1 H 0.584118 0.352296 0.690949 0.101 Uiso 1 1 calc R U . . .
C1_2 C 0.3948(6) 0.6750(6) 0.6776(4) 0.098(5) Uani 1 1 d G U . . .
H1_2 H 0.439594 0.680273 0.685508 0.117 Uiso 1 1 calc R U . . .
C2_2 C 0.3507(8) 0.6472(6) 0.7044(3) 0.097(5) Uani 1 1 d G U . . .
H2_2 H 0.365465 0.633388 0.730483 0.116 Uiso 1 1 calc R U . . .
C3_2 C 0.2852(7) 0.6395(6) 0.6929(3) 0.090(5) Uani 1 1 d G U . . .
H3_2 H 0.255082 0.620454 0.711124 0.108 Uiso 1 1 calc R U . . .
C4_2 C 0.2636(6) 0.6597(6) 0.6547(3) 0.084(5) Uani 1 1 d G U . . .
H4_2 H 0.218827 0.654405 0.646792 0.101 Uiso 1 1 calc DR U . . .
C5_2 C 0.3077(5) 0.6875(4) 0.6279(3) 0.085(4) Uani 1 1 d G U . . .
C6_2 C 0.3732(5) 0.6952(4) 0.6394(3) 0.099(4) Uani 1 1 d G U . . .
C7_2 C 0.4173(6) 0.7230(7) 0.6127(4) 0.109(5) Uani 1 1 d G U . . .
H7_2 H 0.462093 0.728290 0.620579 0.131 Uiso 1 1 calc R U . . .
C8_2 C 0.3957(7) 0.7432(7) 0.5745(4) 0.106(5) Uani 1 1 d G U . . .
H8_2 H 0.425841 0.762242 0.556246 0.128 Uiso 1 1 calc R U . . .
C9_2 C 0.3302(8) 0.7355(6) 0.5630(3) 0.095(5) Uani 1 1 d G U . . .
H9_2 H 0.315459 0.749310 0.536886 0.114 Uiso 1 1 calc R U . . .
C10_2 C 0.2861(6) 0.7077(6) 0.5897(3) 0.076(4) Uani 1 1 d G U . . .
C11_2 C 0.2128(12) 0.7109(8) 0.5787(5) 0.061(4) Uani 1 1 d . U . . .
H11_2 H 0.190292 0.676576 0.592723 0.073 Uiso 1 1 calc DR U . . .
C12_2 C 0.1760(13) 0.7722(9) 0.5932(6) 0.074(6) Uani 1 1 d . U . . .
H12A_2 H 0.204657 0.806765 0.587532 0.111 Uiso 1 1 calc R U . . .
H12B_2 H 0.166713 0.770166 0.622739 0.111 Uiso 1 1 calc R U . . .
H12C_2 H 0.134534 0.776691 0.577959 0.111 Uiso 1 1 calc R U . . .
N13_2 N 0.2021(8) 0.7041(6) 0.5345(4) 0.050(3) Uani 1 1 d . U . . .
H13_2 H 0.196832 0.736369 0.519216 0.060 Uiso 1 1 calc R U . . .
C14_2 C 0.2002(9) 0.6512(7) 0.5173(5) 0.045(3) Uani 1 1 d . U . . .
O15_2 O 0.2096(6) 0.6042(5) 0.5390(4) 0.045(3) Uani 1 1 d . U . . .
N16_2 N 0.1928(7) 0.5865(4) 0.4604(3) 0.055(3) Uani 1 1 d G U . . .
C17_2 C 0.1881(8) 0.6456(4) 0.4740(3) 0.059(3) Uani 1 1 d G U . . .
C18_2 C 0.1682(9) 0.6905(3) 0.4470(4) 0.077(4) Uani 1 1 d G U . . .
H18_2 H 0.165022 0.730903 0.456302 0.092 Uiso 1 1 calc R U . . .
C19_2 C 0.1530(9) 0.6764(4) 0.4064(3) 0.085(5) Uani 1 1 d G U . . .
H19_2 H 0.139412 0.707105 0.387967 0.102 Uiso 1 1 calc R U . . .
C20_2 C 0.1577(9) 0.6173(5) 0.3928(3) 0.085(5) Uani 1 1 d G U . . .
H20_2 H 0.147305 0.607624 0.365092 0.101 Uiso 1 1 calc R U . . .
C21_2 C 0.1776(8) 0.5723(4) 0.4198(3) 0.068(4) Uani 1 1 d G U . . .
N22_2 N 0.2106(9) 0.4235(4) 0.3766(3) 0.085(4) Uani 1 1 d G U . . .
N23_2 N 0.2278(8) 0.4175(4) 0.4188(3) 0.070(4) Uani 1 1 d G U . . .
N24_2 N 0.2153(8) 0.4733(5) 0.4385(3) 0.065(4) Uani 1 1 d G U . . .
C25_2 C 0.1904(9) 0.5138(4) 0.4085(4) 0.069(4) Uani 1 1 d G U . . .
C26_2 C 0.1874(9) 0.4830(5) 0.3702(3) 0.079(4) Uani 1 1 d G U . . .
H26_2 H 0.172614 0.499327 0.344860 0.095 Uiso 1 1 calc R U . . .
C27_2 C 0.2187(11) 0.3822(6) 0.3490(5) 0.101(4) Uani 1 1 d G U . . .
C28_2 C 0.1745(9) 0.3369(7) 0.3385(5) 0.111(5) Uani 1 1 d G U . . .
H28_2 H 0.132647 0.334837 0.351570 0.134 Uiso 1 1 calc R U . . .
C29_2 C 0.1915(11) 0.2947(6) 0.3087(5) 0.122(6) Uani 1 1 d G U . . .
H29_2 H 0.161328 0.263776 0.301554 0.146 Uiso 1 1 calc R U . . .
C30_2 C 0.2528(12) 0.2977(7) 0.2895(5) 0.125(6) Uani 1 1 d G U . . .
H30_2 H 0.264444 0.268896 0.269242 0.150 Uiso 1 1 calc R U . . .
C31_2 C 0.2970(9) 0.3430(8) 0.3001(5) 0.122(6) Uani 1 1 d G U . . .
H31_2 H 0.338882 0.345077 0.286945 0.146 Uiso 1 1 calc R U . . .
C32_2 C 0.2800(10) 0.3852(7) 0.3298(5) 0.110(5) Uani 1 1 d G U . . .
C33_2 C 0.3252(10) 0.4347(6) 0.3396(6) 0.108(5) Uani 1 1 d G U . . .
C34_2 C 0.3199(10) 0.4860(8) 0.3155(5) 0.113(5) Uani 1 1 d G U . . .
H34_2 H 0.290728 0.486613 0.292613 0.136 Uiso 1 1 calc R U . . .
C35_2 C 0.3574(10) 0.5366(6) 0.3248(6) 0.112(5) Uani 1 1 d G U . . .
H35_2 H 0.353854 0.571664 0.308344 0.135 Uiso 1 1 calc R U . . .
C36_2 C 0.4002(9) 0.5357(7) 0.3583(6) 0.112(5) Uani 1 1 d G U . . .
C37_2 C 0.4054(9) 0.4843(8) 0.3825(5) 0.107(5) Uani 1 1 d G U . . .
H37_2 H 0.434593 0.483756 0.405357 0.128 Uiso 1 1 calc R U . . .
C38_2 C 0.3679(10) 0.4338(6) 0.3731(5) 0.105(5) Uani 1 1 d G U . . .
H38_2 H 0.371468 0.398705 0.389626 0.126 Uiso 1 1 calc R U . . .
C39_2 C 0.4341(9) 0.5955(7) 0.3666(7) 0.111(5) Uani 1 1 d G U . . .
C40_2 C 0.4652(10) 0.6208(9) 0.3327(5) 0.119(6) Uani 1 1 d G U . . .
H40_2 H 0.460842 0.602662 0.306338 0.143 Uiso 1 1 calc R U . . .
C41_2 C 0.5028(9) 0.6727(9) 0.3372(6) 0.126(6) Uani 1 1 d G U . . .
H41_2 H 0.524038 0.690006 0.313989 0.151 Uiso 1 1 calc R U . . .
C42_2 C 0.5092(9) 0.6993(7) 0.3757(7) 0.122(6) Uani 1 1 d G U . . .
H42_2 H 0.534871 0.734735 0.378844 0.146 Uiso 1 1 calc R U . . .
C43_2 C 0.4781(10) 0.6740(8) 0.4097(5) 0.117(5) Uani 1 1 d G U . . .
H43_2 H 0.482510 0.692120 0.436050 0.140 Uiso 1 1 calc R U . . .
C44_2 C 0.4406(9) 0.6221(8) 0.4052(6) 0.100(4) Uani 1 1 d G U . . .
N45_2 N 0.3326(5) 0.5633(5) 0.4844(4) 0.063(3) Uani 1 1 d G U . . .
N46_2 N 0.3473(6) 0.5807(6) 0.4433(4) 0.074(4) Uani 1 1 d G U . . .
N47_2 N 0.4140(6) 0.6003(6) 0.4421(4) 0.083(4) Uani 1 1 d G U . . .
C48_2 C 0.4405(5) 0.5950(6) 0.4825(5) 0.075(4) Uani 1 1 d G U . . .
H48_2 H 0.484264 0.604959 0.490554 0.090 Uiso 1 1 calc R U . . .
C49_2 C 0.3902(6) 0.5721(6) 0.5086(3) 0.062(3) Uani 1 1 d G U . . .
N50_2 N 0.3331(5) 0.5288(5) 0.5638(3) 0.054(3) Uani 1 1 d G U . . .
C51_2 C 0.3887(6) 0.5582(6) 0.5487(3) 0.062(3) Uani 1 1 d G U . . .
C52_2 C 0.4391(5) 0.5746(6) 0.5755(5) 0.076(4) Uani 1 1 d G U . . .
H52_2 H 0.477131 0.594728 0.565221 0.091 Uiso 1 1 calc R U . . .
C53_2 C 0.4340(6) 0.5617(7) 0.6172(4) 0.084(5) Uani 1 1 d G U . . .
H53_2 H 0.468536 0.572886 0.635492 0.101 Uiso 1 1 calc R U . . .
C54_2 C 0.3785(7) 0.5323(7) 0.6322(3) 0.075(4) Uani 1 1 d G U . . .
H54_2 H 0.374979 0.523399 0.660758 0.090 Uiso 1 1 calc R U . . .
C55_2 C 0.3280(5) 0.5158(5) 0.6055(4) 0.060(3) Uani 1 1 d G U . . .
C56_2 C 0.2607(10) 0.4899(9) 0.6154(6) 0.058(3) Uani 1 1 d . U . . .
O57_2 O 0.2212(6) 0.4848(5) 0.5890(3) 0.048(3) Uani 1 1 d . U . . .
N58_2 N 0.2519(10) 0.4732(7) 0.6540(5) 0.067(4) Uani 1 1 d . U . . .
H58_2 H 0.284264 0.478250 0.671712 0.080 Uiso 1 1 calc R U . . .
C59_2 C 0.1900(15) 0.4468(10) 0.6681(7) 0.079(4) Uani 1 1 d . U . . .
H59_2 H 0.159762 0.441313 0.644108 0.095 Uiso 1 1 calc R U . . .
C60_2 C 0.1574(15) 0.4902(12) 0.6997(7) 0.105(7) Uani 1 1 d . U . . .
H60A_2 H 0.175852 0.530576 0.696338 0.158 Uiso 1 1 calc R U . . .
H60B_2 H 0.166172 0.475821 0.727719 0.158 Uiso 1 1 calc R U . . .
H60C_2 H 0.109634 0.491372 0.694986 0.158 Uiso 1 1 calc R U . . .
C61_2 C 0.2378(9) 0.2761(5) 0.7247(3) 0.114(5) Uani 1 1 d G U . . .
H61_2 H 0.248698 0.239004 0.737553 0.136 Uiso 1 1 calc R U . . .
C62_2 C 0.2423(9) 0.3294(6) 0.7468(3) 0.117(6) Uani 1 1 d G U . . .
H62_2 H 0.256288 0.328840 0.774725 0.140 Uiso 1 1 calc R U . . .
C63_2 C 0.2264(9) 0.3837(5) 0.7280(4) 0.111(5) Uani 1 1 d G U . . .
H63_2 H 0.229443 0.420158 0.743133 0.133 Uiso 1 1 calc R U . . .
C64_2 C 0.2059(9) 0.3846(4) 0.6872(4) 0.094(4) Uani 1 1 d G U . . .
C65_2 C 0.2014(6) 0.3312(4) 0.6651(3) 0.087(4) Uani 1 1 d G U . . .
C66_2 C 0.2173(6) 0.2770(4) 0.6839(3) 0.098(4) Uani 1 1 d G U . . .
C67_2 C 0.2128(8) 0.2236(4) 0.6618(4) 0.093(5) Uani 1 1 d G U . . .
H67_2 H 0.223734 0.186519 0.674627 0.112 Uiso 1 1 calc R U . . .
C68_2 C 0.1924(8) 0.2245(5) 0.6210(4) 0.092(5) Uani 1 1 d G U . . .
H68_2 H 0.189299 0.187997 0.605864 0.110 Uiso 1 1 calc R U . . .
C69_2 C 0.1764(8) 0.2787(6) 0.6022(3) 0.090(5) Uani 1 1 d G U . . .
H69_2 H 0.162453 0.279313 0.574270 0.108 Uiso 1 1 calc R U . . .
C70_2 C 0.1809(8) 0.3321(5) 0.6243(3) 0.085(5) Uani 1 1 d G U . . .
H70_2 H 0.170042 0.369151 0.611440 0.102 Uiso 1 1 calc R U . . .
S1_3 S 0.6545(2) 0.6260(2) 0.51003(18) 0.0558(12) Uani 1 1 d D U . . .
O2_3 O 0.6842(6) 0.5672(5) 0.5097(4) 0.052(3) Uani 1 1 d D U . . .
O3_3 O 0.5941(7) 0.6285(7) 0.4879(6) 0.087(5) Uani 1 1 d D U . . .
O4_3 O 0.7004(6) 0.6755(5) 0.5039(4) 0.054(3) Uani 1 1 d D U . . .
C5_3 C 0.6331(9) 0.6342(7) 0.5638(6) 0.063(3) Uani 1 1 d D U . . .
F6_3 F 0.6022(6) 0.6865(5) 0.5714(5) 0.091(4) Uani 1 1 d D U . . .
F7_3 F 0.5933(6) 0.5883(5) 0.5754(4) 0.076(3) Uani 1 1 d D U . . .
F8_3 F 0.6850(6) 0.6352(6) 0.5883(4) 0.073(3) Uani 1 1 d D U . . .
S1_4 S 0.3588(2) 0.37277(19) 0.50709(17) 0.0531(12) Uani 1 1 d D U . . .
O2_4 O 0.3291(6) 0.4310(5) 0.5043(4) 0.055(3) Uani 1 1 d D U . . .
O3_4 O 0.3119(6) 0.3236(5) 0.5034(4) 0.056(3) Uani 1 1 d D U . . .
O4_4 O 0.4189(6) 0.3688(6) 0.4825(5) 0.074(4) Uani 1 1 d D U . . .
C5_4 C 0.3853(8) 0.3694(7) 0.5598(6) 0.060(3) Uani 1 1 d D U . . .
F6_4 F 0.3356(6) 0.3732(5) 0.5863(4) 0.068(3) Uani 1 1 d D U . . .
F7_4 F 0.4190(6) 0.3179(5) 0.5678(4) 0.080(4) Uani 1 1 d D U . . .
F8_4 F 0.4280(6) 0.4150(5) 0.5677(5) 0.087(4) Uani 1 1 d D U . . .
S1_5 S 0.0035(4) 0.6424(4) 0.5358(3) 0.132(3) Uani 1 1 d D U . . .
O2_5 O 0.0113(11) 0.5892(8) 0.5099(7) 0.143(6) Uani 1 1 d D U . . .
O3_5 O 0.0566(10) 0.6844(10) 0.5289(10) 0.187(9) Uani 1 1 d D U . . .
O4_5 O -0.0641(8) 0.6617(11) 0.5296(10) 0.182(8) Uani 1 1 d D U . . .
C5_5 C 0.0127(14) 0.6056(12) 0.5853(8) 0.171(6) Uani 1 1 d D U . . .
F6_5 F -0.0196(13) 0.5532(11) 0.5905(8) 0.214(8) Uani 1 1 d D U . . .
F7_5 F 0.0780(10) 0.5910(11) 0.5946(8) 0.187(7) Uani 1 1 d D U . . .
F8_5 F -0.0038(13) 0.6442(11) 0.6165(8) 0.214(8) Uani 1 1 d D U . . .
S1_6 S 0.0164(3) 0.3570(3) 0.4968(2) 0.0841(18) Uani 1 1 d D U . . .
O2_6 O -0.0402(7) 0.3218(7) 0.5086(7) 0.121(6) Uani 1 1 d D U . . .
O3_6 O 0.0797(7) 0.3291(7) 0.5049(7) 0.108(6) Uani 1 1 d D U . . .
O4_6 O 0.0112(7) 0.4162(6) 0.5144(5) 0.084(4) Uani 1 1 d D U . . .
C5_6 C 0.0157(10) 0.3727(10) 0.4434(6) 0.105(4) Uani 1 1 d D U . . .
F6_6 F 0.0122(9) 0.3257(8) 0.4190(6) 0.138(6) Uani 1 1 d D U . . .
F7_6 F -0.0369(8) 0.4094(7) 0.4348(6) 0.127(5) Uani 1 1 d D U . . .
F8_6 F 0.0686(8) 0.4064(9) 0.4316(6) 0.147(6) Uani 1 1 d D U . . .
O1_7 O 0.9092(5) 0.5005(5) 0.5106(4) 0.054(3) Uani 1 1 d . . . . .
O1_8 O 0.8226(6) 0.6084(5) 0.5138(4) 0.048(3) Uani 1 1 d . . . . .
O1_9 O 0.1084(5) 0.5040(5) 0.5159(4) 0.048(3) Uani 1 1 d . . . . .
O1_10 O 0.1930(6) 0.3918(5) 0.5171(4) 0.044(3) Uani 1 1 d . . . . .


_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 O57_1 2.441(11) . ?
La1 O15_1 2.483(11) . ?
La1 O1_7 2.510(11) . ?
La1 O1_8 2.568(11) . ?
La1 O2_3 2.575(11) . ?
La1 N45_1 2.577(7) . ?
La1 N24_1 2.609(7) . ?
La1 N50_1 2.688(7) . ?
La1 N16_1 2.691(7) . ?
La2 O15_2 2.447(11) . ?
La2 O57_2 2.458(11) . ?
La2 O1_9 2.490(10) . ?
La2 O2_4 2.557(11) . ?
La2 N24_2 2.572(8) . ?
La2 O1_10 2.574(10) . ?
La2 N45_2 2.651(8) . ?
La2 N50_2 2.676(8) . ?
La2 N16_2 2.687(8) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.3900 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C5_1 C10_1 1.3900 . ?
C6_1 C7_1 1.3900 . ?
C7_1 C8_1 1.3900 . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.3900 . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.3900 . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.59(2) . ?
C11_1 N13_1 1.52(3) . ?
C11_1 C12_1 1.55(2) . ?
C11_1 H11_1 1.0000 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
N13_1 C14_1 1.36(2) . ?
N13_1 H13_1 0.8800 . ?
C14_1 O15_1 1.27(2) . ?
C14_1 C17_1 1.43(2) . ?
N16_1 C17_1 1.3900 . ?
N16_1 C21_1 1.3900 . ?
C17_1 C18_1 1.3900 . ?
C18_1 C19_1 1.3900 . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.3900 . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.3900 . ?
C20_1 H20_1 0.9500 . ?
C21_1 C25_1 1.379(10) . ?
N22_1 C27_1 1.325(11) . ?
N22_1 C26_1 1.4200 . ?
N22_1 N23_1 1.4200 . ?
N23_1 N24_1 1.4200 . ?
N24_1 C25_1 1.4200 . ?
C25_1 C26_1 1.4200 . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.3900 . ?
C27_1 C32_1 1.3900 . ?
C28_1 C29_1 1.3900 . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.3900 . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.3900 . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.3900 . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.532(14) . ?
C33_1 C34_1 1.3900 . ?
C33_1 C38_1 1.3900 . ?
C34_1 C35_1 1.3900 . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.3900 . ?
C35_1 H35_1 0.9500 . ?
C36_1 C37_1 1.3900 . ?
C36_1 C39_1 1.463(14) . ?
C37_1 C38_1 1.3900 . ?
C37_1 H37_1 0.9500 . ?
C38_1 H38_1 0.9500 . ?
C39_1 C40_1 1.3900 . ?
C39_1 C44_1 1.3900 . ?
C40_1 C41_1 1.3900 . ?
C40_1 H40_1 0.9500 . ?
C41_1 C42_1 1.3900 . ?
C41_1 H41_1 0.9500 . ?
C42_1 C43_1 1.3900 . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.3900 . ?
C43_1 H43_1 0.9500 . ?
C44_1 N47_1 1.312(12) . ?
N45_1 C49_1 1.4200 . ?
N45_1 N46_1 1.4200 . ?
N46_1 N47_1 1.4200 . ?
N47_1 C48_1 1.4200 . ?
C48_1 C49_1 1.4200 . ?
C48_1 H48_1 0.9500 . ?
C49_1 C51_1 1.356(9) . ?
N50_1 C51_1 1.3900 . ?
N50_1 C55_1 1.3900 . ?
C51_1 C52_1 1.3900 . ?
C52_1 C53_1 1.3900 . ?
C52_1 H52_1 0.9500 . ?
C53_1 C54_1 1.3900 . ?
C53_1 H53_1 0.9500 . ?
C54_1 C55_1 1.3900 . ?
C54_1 H54_1 0.9500 . ?
C55_1 C56_1 1.422(19) . ?
C56_1 O57_1 1.259(19) . ?
C56_1 N58_1 1.34(2) . ?
N58_1 C59_1 1.48(2) . ?
N58_1 H58_1 0.8800 . ?
C59_1 C60_1 1.50(3) . ?
C59_1 C61_1 1.53(2) . ?
C59_1 H59_1 1.0000 . ?
C60_1 H60A_1 0.9800 . ?
C60_1 H60B_1 0.9800 . ?
C60_1 H60C_1 0.9800 . ?
C61_1 C62_1 1.3900 . ?
C61_1 C66_1 1.3900 . ?
C62_1 C63_1 1.3900 . ?
C62_1 H62_1 0.9500 . ?
C63_1 C64_1 1.3900 . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.3900 . ?
C64_1 H64_1 0.9500 . ?
C65_1 C66_1 1.3900 . ?
C65_1 C70_1 1.3900 . ?
C66_1 C67_1 1.3900 . ?
C67_1 C68_1 1.3900 . ?
C67_1 H67_1 0.9500 . ?
C68_1 C69_1 1.3900 . ?
C68_1 H68_1 0.9500 . ?
C69_1 C70_1 1.3900 . ?
C69_1 H69_1 0.9500 . ?
C70_1 H70_1 0.9500 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 C10_2 1.3900 . ?
C6_2 C7_2 1.3900 . ?
C7_2 C8_2 1.3900 . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.3900 . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.3900 . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.53(3) . ?
C11_2 N13_2 1.46(2) . ?
C11_2 C12_2 1.62(3) . ?
C11_2 H11_2 1.0000 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
N13_2 C14_2 1.30(2) . ?
N13_2 H13_2 0.8800 . ?
C14_2 O15_2 1.27(2) . ?
C14_2 C17_2 1.43(2) . ?
N16_2 C17_2 1.3900 . ?
N16_2 C21_2 1.3900 . ?
C17_2 C18_2 1.3900 . ?
C18_2 C19_2 1.3900 . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.3900 . ?
C20_2 H20_2 0.9500 . ?
C21_2 C25_2 1.378(11) . ?
N22_2 C27_2 1.295(13) . ?
N22_2 C26_2 1.4200 . ?
N22_2 N23_2 1.4200 . ?
N23_2 N24_2 1.4200 . ?
N24_2 C25_2 1.4200 . ?
C25_2 C26_2 1.4200 . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.3900 . ?
C27_2 C32_2 1.3900 . ?
C28_2 C29_2 1.3900 . ?
C28_2 H28_2 0.9500 . ?
C29_2 C30_2 1.3900 . ?
C29_2 H29_2 0.9500 . ?
C30_2 C31_2 1.3900 . ?
C30_2 H30_2 0.9500 . ?
C31_2 C32_2 1.3900 . ?
C31_2 H31_2 0.9500 . ?
C32_2 C33_2 1.47(2) . ?
C33_2 C34_2 1.3900 . ?
C33_2 C38_2 1.3900 . ?
C34_2 C35_2 1.3900 . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.3900 . ?
C35_2 H35_2 0.9500 . ?
C36_2 C37_2 1.3900 . ?
C36_2 C39_2 1.52(2) . ?
C37_2 C38_2 1.3900 . ?
C37_2 H37_2 0.9500 . ?
C38_2 H38_2 0.9500 . ?
C39_2 C40_2 1.3900 . ?
C39_2 C44_2 1.3900 . ?
C40_2 C41_2 1.3900 . ?
C40_2 H40_2 0.9500 . ?
C41_2 C42_2 1.3900 . ?
C41_2 H41_2 0.9500 . ?
C42_2 C43_2 1.3900 . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.3900 . ?
C43_2 H43_2 0.9500 . ?
C44_2 N47_2 1.402(16) . ?
N45_2 C49_2 1.4200 . ?
N45_2 N46_2 1.4200 . ?
N46_2 N47_2 1.4200 . ?
N47_2 C48_2 1.4200 . ?
C48_2 C49_2 1.4200 . ?
C48_2 H48_2 0.9500 . ?
C49_2 C51_2 1.342(15) . ?
N50_2 C51_2 1.3900 . ?
N50_2 C55_2 1.3900 . ?
C51_2 C52_2 1.3900 . ?
C52_2 C53_2 1.3900 . ?
C52_2 H52_2 0.9500 . ?
C53_2 C54_2 1.3900 . ?
C53_2 H53_2 0.9500 . ?
C54_2 C55_2 1.3900 . ?
C54_2 H54_2 0.9500 . ?
C55_2 C56_2 1.52(2) . ?
C56_2 O57_2 1.18(2) . ?
C56_2 N58_2 1.32(2) . ?
N58_2 C59_2 1.46(3) . ?
N58_2 H58_2 0.8800 . ?
C59_2 C64_2 1.55(2) . ?
C59_2 C60_2 1.56(3) . ?
C59_2 H59_2 1.0000 . ?
C60_2 H60A_2 0.9800 . ?
C60_2 H60B_2 0.9800 . ?
C60_2 H60C_2 0.9800 . ?
C61_2 C62_2 1.3900 . ?
C61_2 C66_2 1.3900 . ?
C61_2 H61_2 0.9500 . ?
C62_2 C63_2 1.3900 . ?
C62_2 H62_2 0.9500 . ?
C63_2 C64_2 1.3900 . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.3900 . ?
C65_2 C66_2 1.3900 . ?
C65_2 C70_2 1.3900 . ?
C66_2 C67_2 1.3900 . ?
C67_2 C68_2 1.3900 . ?
C67_2 H67_2 0.9500 . ?
C68_2 C69_2 1.3900 . ?
C68_2 H68_2 0.9500 . ?
C69_2 C70_2 1.3900 . ?
C69_2 H69_2 0.9500 . ?
C70_2 H70_2 0.9500 . ?
S1_3 O3_3 1.420(12) . ?
S1_3 O2_3 1.439(11) . ?
S1_3 O4_3 1.455(11) . ?
S1_3 C5_3 1.808(18) . ?
C5_3 F8_3 1.320(18) . ?
C5_3 F6_3 1.344(17) . ?
C5_3 F7_3 1.354(17) . ?
S1_4 O2_4 1.430(11) . ?
S1_4 O3_4 1.454(11) . ?
S1_4 O4_4 1.457(12) . ?
S1_4 C5_4 1.795(18) . ?
C5_4 F6_4 1.328(18) . ?
C5_4 F8_4 1.357(17) . ?
C5_4 F7_4 1.360(17) . ?
S1_5 O3_5 1.443(16) . ?
S1_5 O4_5 1.447(16) . ?
S1_5 O2_5 1.461(16) . ?
S1_5 C5_5 1.81(2) . ?
C5_5 F6_5 1.35(2) . ?
C5_5 F8_5 1.37(2) . ?
C5_5 F7_5 1.40(2) . ?
S1_6 O4_6 1.439(13) . ?
S1_6 O2_6 1.440(14) . ?
S1_6 O3_6 1.448(14) . ?
S1_6 C5_6 1.77(2) . ?
C5_6 F6_6 1.31(2) . ?
C5_6 F8_6 1.36(2) . ?
C5_6 F7_6 1.37(2) . ?

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
O57_1 La1 O15_1 80.2(4) . . ?
O57_1 La1 O1_7 79.8(4) . . ?
O15_1 La1 O1_7 81.4(4) . . ?
O57_1 La1 O1_8 145.5(4) . . ?
O15_1 La1 O1_8 76.9(4) . . ?
O1_7 La1 O1_8 71.7(4) . . ?
O57_1 La1 O2_3 138.8(4) . . ?
O15_1 La1 O2_3 97.1(4) . . ?
O1_7 La1 O2_3 140.9(4) . . ?
O1_8 La1 O2_3 70.0(4) . . ?
O57_1 La1 N45_1 121.8(3) . . ?
O15_1 La1 N45_1 151.3(3) . . ?
O1_7 La1 N45_1 84.6(4) . . ?
O1_8 La1 N45_1 74.9(4) . . ?
O2_3 La1 N45_1 78.4(4) . . ?
O57_1 La1 N24_1 76.1(4) . . ?
O15_1 La1 N24_1 121.0(4) . . ?
O1_7 La1 N24_1 142.8(4) . . ?
O1_8 La1 N24_1 138.1(4) . . ?
O2_3 La1 N24_1 70.3(3) . . ?
N45_1 La1 N24_1 84.5(4) . . ?
O57_1 La1 N50_1 61.2(3) . . ?
O15_1 La1 N50_1 137.7(3) . . ?
O1_7 La1 N50_1 75.6(4) . . ?
O1_8 La1 N50_1 126.4(4) . . ?
O2_3 La1 N50_1 122.9(4) . . ?
N45_1 La1 N50_1 60.7(3) . . ?
N24_1 La1 N50_1 68.1(3) . . ?
O57_1 La1 N16_1 75.9(3) . . ?
O15_1 La1 N16_1 61.3(3) . . ?
O1_7 La1 N16_1 138.2(4) . . ?
O1_8 La1 N16_1 113.7(4) . . ?
O2_3 La1 N16_1 67.3(4) . . ?
N45_1 La1 N16_1 137.2(4) . . ?
N24_1 La1 N16_1 60.8(3) . . ?
N50_1 La1 N16_1 119.1(3) . . ?
O15_2 La2 O57_2 79.1(4) . . ?
O15_2 La2 O1_9 78.4(4) . . ?
O57_2 La2 O1_9 84.3(4) . . ?
O15_2 La2 O2_4 139.1(4) . . ?
O57_2 La2 O2_4 95.5(4) . . ?
O1_9 La2 O2_4 142.0(4) . . ?
O15_2 La2 N24_2 121.3(4) . . ?
O57_2 La2 N24_2 153.6(4) . . ?
O1_9 La2 N24_2 84.0(4) . . ?
O2_4 La2 N24_2 79.6(4) . . ?
O15_2 La2 O1_10 145.2(4) . . ?
O57_2 La2 O1_10 78.1(4) . . ?
O1_9 La2 O1_10 73.4(4) . . ?
O2_4 La2 O1_10 69.4(4) . . ?
N24_2 La2 O1_10 75.9(4) . . ?
O15_2 La2 N45_2 77.4(4) . . ?
O57_2 La2 N45_2 120.6(4) . . ?
O1_9 La2 N45_2 140.5(4) . . ?
O2_4 La2 N45_2 70.7(4) . . ?
N24_2 La2 N45_2 82.5(5) . . ?
O1_10 La2 N45_2 137.3(4) . . ?
O15_2 La2 N50_2 74.8(4) . . ?
O57_2 La2 N50_2 60.7(4) . . ?
O1_9 La2 N50_2 139.1(4) . . ?
O2_4 La2 N50_2 67.5(4) . . ?
N24_2 La2 N50_2 136.5(5) . . ?
O1_10 La2 N50_2 115.1(4) . . ?
N45_2 La2 N50_2 60.7(4) . . ?
O15_2 La2 N16_2 60.7(3) . . ?
O57_2 La2 N16_2 136.8(4) . . ?
O1_9 La2 N16_2 73.2(4) . . ?
O2_4 La2 N16_2 124.9(4) . . ?
N24_2 La2 N16_2 60.6(3) . . ?
O1_10 La2 N16_2 126.8(4) . . ?
N45_2 La2 N16_2 67.9(4) . . ?
N50_2 La2 N16_2 117.3(4) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 H1_1 120.0 . . ?
C6_1 C1_1 H1_1 120.0 . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C4_1 C5_1 C10_1 120.0 . . ?
C6_1 C5_1 C10_1 120.0 . . ?
C5_1 C6_1 C7_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C7_1 C6_1 C1_1 120.0 . . ?
C8_1 C7_1 C6_1 120.0 . . ?
C8_1 C7_1 H7_1 120.0 . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C9_1 C8_1 C7_1 120.0 . . ?
C9_1 C8_1 H8_1 120.0 . . ?
C7_1 C8_1 H8_1 120.0 . . ?
C8_1 C9_1 C10_1 120.0 . . ?
C8_1 C9_1 H9_1 120.0 . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C9_1 C10_1 C5_1 120.0 . . ?
C9_1 C10_1 C11_1 114.8(10) . . ?
C5_1 C10_1 C11_1 125.2(10) . . ?
N13_1 C11_1 C12_1 101.0(18) . . ?
N13_1 C11_1 C10_1 109.1(18) . . ?
C12_1 C11_1 C10_1 122.2(17) . . ?
N13_1 C11_1 H11_1 107.9 . . ?
C12_1 C11_1 H11_1 107.9 . . ?
C10_1 C11_1 H11_1 107.9 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C14_1 N13_1 C11_1 122.6(18) . . ?
C14_1 N13_1 H13_1 118.7 . . ?
C11_1 N13_1 H13_1 118.7 . . ?
O15_1 C14_1 N13_1 119.2(17) . . ?
O15_1 C14_1 C17_1 121.3(15) . . ?
N13_1 C14_1 C17_1 119.4(16) . . ?
C14_1 O15_1 La1 125.7(11) . . ?
C17_1 N16_1 C21_1 120.0 . . ?
C17_1 N16_1 La1 117.2(5) . . ?
C21_1 N16_1 La1 121.9(5) . . ?
C18_1 C17_1 N16_1 120.0 . . ?
C18_1 C17_1 C14_1 126.7(9) . . ?
N16_1 C17_1 C14_1 113.2(9) . . ?
C17_1 C18_1 C19_1 120.0 . . ?
C17_1 C18_1 H18_1 120.0 . . ?
C19_1 C18_1 H18_1 120.0 . . ?
C20_1 C19_1 C18_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C21_1 C20_1 C19_1 120.0 . . ?
C21_1 C20_1 H20_1 120.0 . . ?
C19_1 C20_1 H20_1 120.0 . . ?
C25_1 C21_1 C20_1 126.5(8) . . ?
C25_1 C21_1 N16_1 113.5(8) . . ?
C20_1 C21_1 N16_1 120.0 . . ?
C27_1 N22_1 C26_1 129.9(10) . . ?
C27_1 N22_1 N23_1 121.8(9) . . ?
C26_1 N22_1 N23_1 108.0 . . ?
N22_1 N23_1 N24_1 108.0 . . ?
C25_1 N24_1 N23_1 108.0 . . ?
C25_1 N24_1 La1 119.6(5) . . ?
N23_1 N24_1 La1 131.1(5) . . ?
C21_1 C25_1 N24_1 121.9(8) . . ?
C21_1 C25_1 C26_1 130.1(8) . . ?
N24_1 C25_1 C26_1 108.0 . . ?
N22_1 C26_1 C25_1 108.0 . . ?
N22_1 C26_1 H26_1 126.0 . . ?
C25_1 C26_1 H26_1 126.0 . . ?
N22_1 C27_1 C28_1 117.2(10) . . ?
N22_1 C27_1 C32_1 122.8(10) . . ?
C28_1 C27_1 C32_1 120.0 . . ?
C27_1 C28_1 C29_1 120.0 . . ?
C27_1 C28_1 H28_1 120.0 . . ?
C29_1 C28_1 H28_1 120.0 . . ?
C30_1 C29_1 C28_1 120.0 . . ?
C30_1 C29_1 H29_1 120.0 . . ?
C28_1 C29_1 H29_1 120.0 . . ?
C29_1 C30_1 C31_1 120.0 . . ?
C29_1 C30_1 H30_1 120.0 . . ?
C31_1 C30_1 H30_1 120.0 . . ?
C32_1 C31_1 C30_1 120.0 . . ?
C32_1 C31_1 H31_1 120.0 . . ?
C30_1 C31_1 H31_1 120.0 . . ?
C31_1 C32_1 C27_1 120.0 . . ?
C31_1 C32_1 C33_1 116.2(10) . . ?
C27_1 C32_1 C33_1 123.7(10) . . ?
C34_1 C33_1 C38_1 120.0 . . ?
C34_1 C33_1 C32_1 117.2(10) . . ?
C38_1 C33_1 C32_1 122.8(10) . . ?
C35_1 C34_1 C33_1 120.0 . . ?
C35_1 C34_1 H34_1 120.0 . . ?
C33_1 C34_1 H34_1 120.0 . . ?
C34_1 C35_1 C36_1 120.0 . . ?
C34_1 C35_1 H35_1 120.0 . . ?
C36_1 C35_1 H35_1 120.0 . . ?
C37_1 C36_1 C35_1 120.0 . . ?
C37_1 C36_1 C39_1 122.2(10) . . ?
C35_1 C36_1 C39_1 117.7(10) . . ?
C36_1 C37_1 C38_1 120.0 . . ?
C36_1 C37_1 H37_1 120.0 . . ?
C38_1 C37_1 H37_1 120.0 . . ?
C37_1 C38_1 C33_1 120.0 . . ?
C37_1 C38_1 H38_1 120.0 . . ?
C33_1 C38_1 H38_1 120.0 . . ?
C40_1 C39_1 C44_1 120.0 . . ?
C40_1 C39_1 C36_1 122.1(11) . . ?
C44_1 C39_1 C36_1 117.8(11) . . ?
C41_1 C40_1 C39_1 120.0 . . ?
C41_1 C40_1 H40_1 120.0 . . ?
C39_1 C40_1 H40_1 120.0 . . ?
C40_1 C41_1 C42_1 120.0 . . ?
C40_1 C41_1 H41_1 120.0 . . ?
C42_1 C41_1 H41_1 120.0 . . ?
C43_1 C42_1 C41_1 120.0 . . ?
C43_1 C42_1 H42_1 120.0 . . ?
C41_1 C42_1 H42_1 120.0 . . ?
C42_1 C43_1 C44_1 120.0 . . ?
C42_1 C43_1 H43_1 120.0 . . ?
C44_1 C43_1 H43_1 120.0 . . ?
N47_1 C44_1 C43_1 120.7(12) . . ?
N47_1 C44_1 C39_1 119.1(12) . . ?
C43_1 C44_1 C39_1 120.0 . . ?
C49_1 N45_1 N46_1 108.0 . . ?
C49_1 N45_1 La1 121.5(5) . . ?
N46_1 N45_1 La1 130.3(5) . . ?
N47_1 N46_1 N45_1 108.0 . . ?
C44_1 N47_1 N46_1 120.7(9) . . ?
C44_1 N47_1 C48_1 129.8(9) . . ?
N46_1 N47_1 C48_1 108.0 . . ?
N47_1 C48_1 C49_1 108.0 . . ?
N47_1 C48_1 H48_1 126.0 . . ?
C49_1 C48_1 H48_1 126.0 . . ?
C51_1 C49_1 N45_1 121.6(8) . . ?
C51_1 C49_1 C48_1 130.2(8) . . ?
N45_1 C49_1 C48_1 108.0 . . ?
C51_1 N50_1 C55_1 120.0 . . ?
C51_1 N50_1 La1 122.5(4) . . ?
C55_1 N50_1 La1 117.5(4) . . ?
C49_1 C51_1 C52_1 126.2(7) . . ?
C49_1 C51_1 N50_1 113.8(7) . . ?
C52_1 C51_1 N50_1 120.0 . . ?
C53_1 C52_1 C51_1 120.0 . . ?
C53_1 C52_1 H52_1 120.0 . . ?
C51_1 C52_1 H52_1 120.0 . . ?
C54_1 C53_1 C52_1 120.0 . . ?
C54_1 C53_1 H53_1 120.0 . . ?
C52_1 C53_1 H53_1 120.0 . . ?
C53_1 C54_1 C55_1 120.0 . . ?
C53_1 C54_1 H54_1 120.0 . . ?
C55_1 C54_1 H54_1 120.0 . . ?
C54_1 C55_1 N50_1 120.0 . . ?
C54_1 C55_1 C56_1 128.0(9) . . ?
N50_1 C55_1 C56_1 111.9(9) . . ?
O57_1 C56_1 N58_1 119.0(15) . . ?
O57_1 C56_1 C55_1 121.5(13) . . ?
N58_1 C56_1 C55_1 119.5(14) . . ?
C56_1 O57_1 La1 125.7(10) . . ?
C56_1 N58_1 C59_1 121.8(15) . . ?
C56_1 N58_1 H58_1 119.1 . . ?
C59_1 N58_1 H58_1 119.1 . . ?
N58_1 C59_1 C60_1 108.5(16) . . ?
N58_1 C59_1 C61_1 112.6(15) . . ?
C60_1 C59_1 C61_1 112.6(16) . . ?
N58_1 C59_1 H59_1 107.6 . . ?
C60_1 C59_1 H59_1 107.6 . . ?
C61_1 C59_1 H59_1 107.6 . . ?
C59_1 C60_1 H60A_1 109.5 . . ?
C59_1 C60_1 H60B_1 109.5 . . ?
H60A_1 C60_1 H60B_1 109.5 . . ?
C59_1 C60_1 H60C_1 109.5 . . ?
H60A_1 C60_1 H60C_1 109.5 . . ?
H60B_1 C60_1 H60C_1 109.5 . . ?
C62_1 C61_1 C66_1 120.0 . . ?
C62_1 C61_1 C59_1 116.1(9) . . ?
C66_1 C61_1 C59_1 123.0(9) . . ?
C63_1 C62_1 C61_1 120.0 . . ?
C63_1 C62_1 H62_1 120.0 . . ?
C61_1 C62_1 H62_1 120.0 . . ?
C62_1 C63_1 C64_1 120.0 . . ?
C62_1 C63_1 H63_1 120.0 . . ?
C64_1 C63_1 H63_1 120.0 . . ?
C65_1 C64_1 C63_1 120.0 . . ?
C65_1 C64_1 H64_1 120.0 . . ?
C63_1 C64_1 H64_1 120.0 . . ?
C66_1 C65_1 C64_1 120.0 . . ?
C66_1 C65_1 C70_1 120.0 . . ?
C64_1 C65_1 C70_1 120.0 . . ?
C65_1 C66_1 C67_1 120.0 . . ?
C65_1 C66_1 C61_1 120.0 . . ?
C67_1 C66_1 C61_1 120.0 . . ?
C68_1 C67_1 C66_1 120.0 . . ?
C68_1 C67_1 H67_1 120.0 . . ?
C66_1 C67_1 H67_1 120.0 . . ?
C67_1 C68_1 C69_1 120.0 . . ?
C67_1 C68_1 H68_1 120.0 . . ?
C69_1 C68_1 H68_1 120.0 . . ?
C70_1 C69_1 C68_1 120.0 . . ?
C70_1 C69_1 H69_1 120.0 . . ?
C68_1 C69_1 H69_1 120.0 . . ?
C69_1 C70_1 C65_1 120.0 . . ?
C69_1 C70_1 H70_1 120.0 . . ?
C65_1 C70_1 H70_1 120.0 . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 H1_2 120.0 . . ?
C6_2 C1_2 H1_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 C10_2 120.0 . . ?
C6_2 C5_2 C10_2 120.0 . . ?
C5_2 C6_2 C7_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C7_2 C6_2 C1_2 120.0 . . ?
C6_2 C7_2 C8_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C8_2 C7_2 H7_2 120.0 . . ?
C9_2 C8_2 C7_2 120.0 . . ?
C9_2 C8_2 H8_2 120.0 . . ?
C7_2 C8_2 H8_2 120.0 . . ?
C8_2 C9_2 C10_2 120.0 . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C9_2 C10_2 C5_2 120.0 . . ?
C9_2 C10_2 C11_2 117.1(8) . . ?
C5_2 C10_2 C11_2 121.9(8) . . ?
N13_2 C11_2 C10_2 111.7(17) . . ?
N13_2 C11_2 C12_2 107.7(15) . . ?
C10_2 C11_2 C12_2 114.7(15) . . ?
N13_2 C11_2 H11_2 107.5 . . ?
C10_2 C11_2 H11_2 107.5 . . ?
C12_2 C11_2 H11_2 107.5 . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C14_2 N13_2 C11_2 121.4(15) . . ?
C14_2 N13_2 H13_2 119.3 . . ?
C11_2 N13_2 H13_2 119.3 . . ?
O15_2 C14_2 N13_2 119.8(16) . . ?
O15_2 C14_2 C17_2 119.8(13) . . ?
N13_2 C14_2 C17_2 120.4(14) . . ?
C14_2 O15_2 La2 127.5(11) . . ?
C17_2 N16_2 C21_2 120.0 . . ?
C17_2 N16_2 La2 118.2(5) . . ?
C21_2 N16_2 La2 121.8(5) . . ?
N16_2 C17_2 C18_2 120.0 . . ?
N16_2 C17_2 C14_2 112.5(9) . . ?
C18_2 C17_2 C14_2 127.3(9) . . ?
C19_2 C18_2 C17_2 120.0 . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C20_2 C19_2 C18_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C21_2 C20_2 C19_2 120.0 . . ?
C21_2 C20_2 H20_2 120.0 . . ?
C19_2 C20_2 H20_2 120.0 . . ?
C25_2 C21_2 C20_2 124.5(8) . . ?
C25_2 C21_2 N16_2 115.2(9) . . ?
C20_2 C21_2 N16_2 120.0 . . ?
C27_2 N22_2 C26_2 127.0(11) . . ?
C27_2 N22_2 N23_2 124.8(12) . . ?
C26_2 N22_2 N23_2 108.0 . . ?
N24_2 N23_2 N22_2 108.0 . . ?
N23_2 N24_2 C25_2 108.0 . . ?
N23_2 N24_2 La2 128.9(6) . . ?
C25_2 N24_2 La2 123.1(6) . . ?
C21_2 C25_2 C26_2 133.0(9) . . ?
C21_2 C25_2 N24_2 118.9(9) . . ?
C26_2 C25_2 N24_2 108.0 . . ?
N22_2 C26_2 C25_2 108.0 . . ?
N22_2 C26_2 H26_2 126.0 . . ?
C25_2 C26_2 H26_2 126.0 . . ?
N22_2 C27_2 C28_2 127.0(16) . . ?
N22_2 C27_2 C32_2 112.9(16) . . ?
C28_2 C27_2 C32_2 120.0 . . ?
C27_2 C28_2 C29_2 120.0 . . ?
C27_2 C28_2 H28_2 120.0 . . ?
C29_2 C28_2 H28_2 120.0 . . ?
C28_2 C29_2 C30_2 120.0 . . ?
C28_2 C29_2 H29_2 120.0 . . ?
C30_2 C29_2 H29_2 120.0 . . ?
C29_2 C30_2 C31_2 120.0 . . ?
C29_2 C30_2 H30_2 120.0 . . ?
C31_2 C30_2 H30_2 120.0 . . ?
C30_2 C31_2 C32_2 120.0 . . ?
C30_2 C31_2 H31_2 120.0 . . ?
C32_2 C31_2 H31_2 120.0 . . ?
C31_2 C32_2 C27_2 120.0 . . ?
C31_2 C32_2 C33_2 120.2(15) . . ?
C27_2 C32_2 C33_2 119.7(15) . . ?
C34_2 C33_2 C38_2 120.0 . . ?
C34_2 C33_2 C32_2 116.5(14) . . ?
C38_2 C33_2 C32_2 123.3(14) . . ?
C35_2 C34_2 C33_2 120.0 . . ?
C35_2 C34_2 H34_2 120.0 . . ?
C33_2 C34_2 H34_2 120.0 . . ?
C34_2 C35_2 C36_2 120.0 . . ?
C34_2 C35_2 H35_2 120.0 . . ?
C36_2 C35_2 H35_2 120.0 . . ?
C35_2 C36_2 C37_2 120.0 . . ?
C35_2 C36_2 C39_2 114.1(15) . . ?
C37_2 C36_2 C39_2 125.7(15) . . ?
C38_2 C37_2 C36_2 120.0 . . ?
C38_2 C37_2 H37_2 120.0 . . ?
C36_2 C37_2 H37_2 120.0 . . ?
C37_2 C38_2 C33_2 120.0 . . ?
C37_2 C38_2 H38_2 120.0 . . ?
C33_2 C38_2 H38_2 120.0 . . ?
C40_2 C39_2 C44_2 120.0 . . ?
C40_2 C39_2 C36_2 114.7(15) . . ?
C44_2 C39_2 C36_2 125.0(15) . . ?
C39_2 C40_2 C41_2 120.0 . . ?
C39_2 C40_2 H40_2 120.0 . . ?
C41_2 C40_2 H40_2 120.0 . . ?
C40_2 C41_2 C42_2 120.0 . . ?
C40_2 C41_2 H41_2 120.0 . . ?
C42_2 C41_2 H41_2 120.0 . . ?
C43_2 C42_2 C41_2 120.0 . . ?
C43_2 C42_2 H42_2 120.0 . . ?
C41_2 C42_2 H42_2 120.0 . . ?
C42_2 C43_2 C44_2 120.0 . . ?
C42_2 C43_2 H43_2 120.0 . . ?
C44_2 C43_2 H43_2 120.0 . . ?
C43_2 C44_2 C39_2 120.0 . . ?
C43_2 C44_2 N47_2 113.9(15) . . ?
C39_2 C44_2 N47_2 126.0(15) . . ?
C49_2 N45_2 N46_2 108.0 . . ?
C49_2 N45_2 La2 120.2(7) . . ?
N46_2 N45_2 La2 130.5(7) . . ?
N47_2 N46_2 N45_2 108.0 . . ?
C44_2 N47_2 N46_2 119.6(13) . . ?
C44_2 N47_2 C48_2 132.4(13) . . ?
N46_2 N47_2 C48_2 108.0 . . ?
C49_2 C48_2 N47_2 108.0 . . ?
C49_2 C48_2 H48_2 126.0 . . ?
N47_2 C48_2 H48_2 126.0 . . ?
C51_2 C49_2 C48_2 132.8(11) . . ?
C51_2 C49_2 N45_2 119.2(11) . . ?
C48_2 C49_2 N45_2 108.0 . . ?
C51_2 N50_2 C55_2 120.0 . . ?
C51_2 N50_2 La2 121.3(6) . . ?
C55_2 N50_2 La2 118.6(6) . . ?
C49_2 C51_2 N50_2 117.9(10) . . ?
C49_2 C51_2 C52_2 122.0(10) . . ?
N50_2 C51_2 C52_2 120.0 . . ?
C51_2 C52_2 C53_2 120.0 . . ?
C51_2 C52_2 H52_2 120.0 . . ?
C53_2 C52_2 H52_2 120.0 . . ?
C54_2 C53_2 C52_2 120.0 . . ?
C54_2 C53_2 H53_2 120.0 . . ?
C52_2 C53_2 H53_2 120.0 . . ?
C53_2 C54_2 C55_2 120.0 . . ?
C53_2 C54_2 H54_2 120.0 . . ?
C55_2 C54_2 H54_2 120.0 . . ?
C54_2 C55_2 N50_2 120.0 . . ?
C54_2 C55_2 C56_2 129.0(10) . . ?
N50_2 C55_2 C56_2 110.7(10) . . ?
O57_2 C56_2 N58_2 125(2) . . ?
O57_2 C56_2 C55_2 119.6(16) . . ?
N58_2 C56_2 C55_2 115.5(17) . . ?
C56_2 O57_2 La2 130.1(13) . . ?
C56_2 N58_2 C59_2 121.9(19) . . ?
C56_2 N58_2 H58_2 119.0 . . ?
C59_2 N58_2 H58_2 119.0 . . ?
N58_2 C59_2 C64_2 108(2) . . ?
N58_2 C59_2 C60_2 109(2) . . ?
C64_2 C59_2 C60_2 112.2(18) . . ?
N58_2 C59_2 H59_2 109.3 . . ?
C64_2 C59_2 H59_2 109.3 . . ?
C60_2 C59_2 H59_2 109.3 . . ?
C59_2 C60_2 H60A_2 109.5 . . ?
C59_2 C60_2 H60B_2 109.5 . . ?
H60A_2 C60_2 H60B_2 109.5 . . ?
C59_2 C60_2 H60C_2 109.5 . . ?
H60A_2 C60_2 H60C_2 109.5 . . ?
H60B_2 C60_2 H60C_2 109.5 . . ?
C62_2 C61_2 C66_2 120.0 . . ?
C62_2 C61_2 H61_2 120.0 . . ?
C66_2 C61_2 H61_2 120.0 . . ?
C61_2 C62_2 C63_2 120.0 . . ?
C61_2 C62_2 H62_2 120.0 . . ?
C63_2 C62_2 H62_2 120.0 . . ?
C64_2 C63_2 C62_2 120.0 . . ?
C64_2 C63_2 H63_2 120.0 . . ?
C62_2 C63_2 H63_2 120.0 . . ?
C65_2 C64_2 C63_2 120.0 . . ?
C65_2 C64_2 C59_2 122.9(10) . . ?
C63_2 C64_2 C59_2 117.1(10) . . ?
C64_2 C65_2 C66_2 120.0 . . ?
C64_2 C65_2 C70_2 120.0 . . ?
C66_2 C65_2 C70_2 120.0 . . ?
C65_2 C66_2 C67_2 120.0 . . ?
C65_2 C66_2 C61_2 120.0 . . ?
C67_2 C66_2 C61_2 120.0 . . ?
C68_2 C67_2 C66_2 120.0 . . ?
C68_2 C67_2 H67_2 120.0 . . ?
C66_2 C67_2 H67_2 120.0 . . ?
C67_2 C68_2 C69_2 120.0 . . ?
C67_2 C68_2 H68_2 120.0 . . ?
C69_2 C68_2 H68_2 120.0 . . ?
C70_2 C69_2 C68_2 120.0 . . ?
C70_2 C69_2 H69_2 120.0 . . ?
C68_2 C69_2 H69_2 120.0 . . ?
C69_2 C70_2 C65_2 120.0 . . ?
C69_2 C70_2 H70_2 120.0 . . ?
C65_2 C70_2 H70_2 120.0 . . ?
O3_3 S1_3 O2_3 113.1(8) . . ?
O3_3 S1_3 O4_3 116.8(9) . . ?
O2_3 S1_3 O4_3 114.8(7) . . ?
O3_3 S1_3 C5_3 106.2(10) . . ?
O2_3 S1_3 C5_3 101.4(8) . . ?
O4_3 S1_3 C5_3 102.0(8) . . ?
S1_3 O2_3 La1 151.2(8) . . ?
F8_3 C5_3 F6_3 104.2(15) . . ?
F8_3 C5_3 F7_3 108.6(15) . . ?
F6_3 C5_3 F7_3 109.0(14) . . ?
F8_3 C5_3 S1_3 113.1(12) . . ?
F6_3 C5_3 S1_3 112.2(13) . . ?
F7_3 C5_3 S1_3 109.5(12) . . ?
O2_4 S1_4 O3_4 113.7(8) . . ?
O2_4 S1_4 O4_4 111.8(8) . . ?
O3_4 S1_4 O4_4 117.0(8) . . ?
O2_4 S1_4 C5_4 102.9(8) . . ?
O3_4 S1_4 C5_4 104.1(8) . . ?
O4_4 S1_4 C5_4 105.7(9) . . ?
S1_4 O2_4 La2 151.4(8) . . ?
F6_4 C5_4 F8_4 108.2(14) . . ?
F6_4 C5_4 F7_4 108.1(14) . . ?
F8_4 C5_4 F7_4 105.8(14) . . ?
F6_4 C5_4 S1_4 112.9(12) . . ?
F8_4 C5_4 S1_4 110.0(12) . . ?
F7_4 C5_4 S1_4 111.6(12) . . ?
O3_5 S1_5 O4_5 119.5(16) . . ?
O3_5 S1_5 O2_5 110.8(15) . . ?
O4_5 S1_5 O2_5 105.3(14) . . ?
O3_5 S1_5 C5_5 110.6(15) . . ?
O4_5 S1_5 C5_5 110.7(15) . . ?
O2_5 S1_5 C5_5 97.6(13) . . ?
F6_5 C5_5 F8_5 109(2) . . ?
F6_5 C5_5 F7_5 103(2) . . ?
F8_5 C5_5 F7_5 102(2) . . ?
F6_5 C5_5 S1_5 117(2) . . ?
F8_5 C5_5 S1_5 110(2) . . ?
F7_5 C5_5 S1_5 113.4(19) . . ?
O4_6 S1_6 O2_6 109.6(11) . . ?
O4_6 S1_6 O3_6 112.7(10) . . ?
O2_6 S1_6 O3_6 115.0(10) . . ?
O4_6 S1_6 C5_6 102.0(10) . . ?
O2_6 S1_6 C5_6 111.1(12) . . ?
O3_6 S1_6 C5_6 105.7(11) . . ?
F6_6 C5_6 F8_6 108.0(19) . . ?
F6_6 C5_6 F7_6 108.0(18) . . ?
F8_6 C5_6 F7_6 103.0(18) . . ?
F6_6 C5_6 S1_6 115.8(17) . . ?
F8_6 C5_6 S1_6 112.2(16) . . ?
F7_6 C5_6 S1_6 109.0(15) . . ?

_refine_diff_density_max         1.479
_refine_diff_density_min         -1.869
_refine_diff_density_rms         0.183




# start Validation Reply Form
_vrf_THETM01_LaLR                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystals of this supramolecular assembly diffract
very weakly in nature.There was just no significant diffraction intensity at
high angles (Theta > 24) even though we optimized the measurement.
;
_vrf_PLAT430_LaLR                
;
PROBLEM: Short Inter D...A Contact O2_5 ..O1_9 . 2.74 Ang.
RESPONSE: These alerts result from the coordinated water molecules 
without hydrogen.
;
_vrf_PLAT987_LaLR                
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: Highly-disordered counterions and solvents exist in the unit cell. These 
residual electron density is removed by PLATON, resulting in 
flack x slightly greater than zero.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_La2LR3
_database_code_depnum_ccdc_archive 'CCDC 2060001'
loop_
_audit_author_name
_audit_author_address
'Ran Chen'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C174 H132 La2 N30 O8, 6C F3 O3 S, 8C2 H3 N'
_chemical_formula_sum            'C196 H156 F18 La2 N38 O26 S6'
_chemical_formula_weight         4271.78

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'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   18.2003(16)
_cell_length_b                   18.2134(16)
_cell_length_c                   18.9271(16)
_cell_angle_alpha                66.480(2)
_cell_angle_beta                 72.694(3)
_cell_angle_gamma                88.242(3)
_cell_volume                     5464.6(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.31

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             2178
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            177998
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         27.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             50401
_reflns_number_gt                38557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.993

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 14390 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         50401
_refine_ls_number_parameters     2551
_refine_ls_number_restraints     2516
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.029
_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 0.50754(2) 0.21212(2) 0.68829(2) 0.02393(11) Uani 1 1 d . . . . .
La2 La 0.96765(2) 0.64245(2) 0.15622(2) 0.02421(11) Uani 1 1 d . . . . .
C1_1 C 0.3648(6) 0.3963(6) 0.8798(7) 0.055(2) Uani 1 1 d . U . . .
H1_1 H 0.341529 0.421100 0.838304 0.066 Uiso 1 1 calc R U . . .
C2_1 C 0.4111(7) 0.4443(7) 0.8963(8) 0.065(3) Uani 1 1 d . U . . .
H2_1 H 0.416122 0.501289 0.868866 0.077 Uiso 1 1 calc R U . . .
C3_1 C 0.4498(7) 0.4069(10) 0.9541(9) 0.078(3) Uani 1 1 d . U . . .
H3_1 H 0.484553 0.438518 0.962061 0.093 Uiso 1 1 calc R U . . .
C4_1 C 0.4378(7) 0.3249(10) 0.9989(8) 0.071(3) Uani 1 1 d . U . . .
C5_1 C 0.4749(9) 0.2879(12) 1.0586(9) 0.095(4) Uani 1 1 d . U . . .
H5_1 H 0.506597 0.319930 1.069455 0.114 Uiso 1 1 calc R U . . .
C6_1 C 0.4656(9) 0.2088(13) 1.0991(10) 0.100(5) Uani 1 1 d . U . . .
H6_1 H 0.490191 0.184979 1.139607 0.120 Uiso 1 1 calc R U . . .
C7_1 C 0.4226(9) 0.1614(11) 1.0846(9) 0.090(4) Uani 1 1 d . U . . .
H7_1 H 0.418214 0.104642 1.113563 0.107 Uiso 1 1 calc R U . . .
C8_1 C 0.3843(8) 0.1949(8) 1.0275(7) 0.069(3) Uani 1 1 d . U . . .
H8_1 H 0.353067 0.160679 1.018639 0.082 Uiso 1 1 calc R U . . .
C9_1 C 0.3908(6) 0.2773(7) 0.9832(6) 0.055(2) Uani 1 1 d . U . . .
C10_1 C 0.3530(6) 0.3147(6) 0.9226(5) 0.046(2) Uani 1 1 d . U . . .
C11_1 C 0.2978(6) 0.2637(6) 0.9100(5) 0.039(2) Uani 1 1 d . U . . .
H11_1 H 0.315783 0.208882 0.921811 0.047 Uiso 1 1 calc R U . . .
C12_1 C 0.2154(7) 0.2557(7) 0.9697(6) 0.052(3) Uani 1 1 d . U . . .
H12A_1 H 0.192128 0.306273 0.950716 0.078 Uiso 1 1 calc R U . . .
H12B_1 H 0.218952 0.243672 1.023811 0.078 Uiso 1 1 calc R U . . .
H12C_1 H 0.183225 0.211990 0.972196 0.078 Uiso 1 1 calc R U . . .
N13_1 N 0.2942(4) 0.2986(4) 0.8268(4) 0.0389(16) Uani 1 1 d . U . . .
H13_1 H 0.258063 0.330128 0.815030 0.047 Uiso 1 1 calc R U . . .
C14_1 C 0.3446(5) 0.2830(5) 0.7698(5) 0.0294(16) Uani 1 1 d . U . . .
O15_1 O 0.3930(3) 0.2339(4) 0.7859(3) 0.0288(13) Uani 1 1 d . U . . .
N16_1 N 0.4014(4) 0.3065(4) 0.6307(4) 0.0244(14) Uani 1 1 d . U . . .
C17_1 C 0.3446(5) 0.3251(5) 0.6841(4) 0.0291(16) Uani 1 1 d . U . . .
C18_1 C 0.2941(5) 0.3805(5) 0.6578(5) 0.0333(17) Uani 1 1 d . U . . .
H18_1 H 0.254741 0.393475 0.695595 0.040 Uiso 1 1 calc R U . . .
C19_1 C 0.3015(5) 0.4165(5) 0.5764(5) 0.0322(17) Uani 1 1 d . U . . .
H19_1 H 0.268095 0.455544 0.557632 0.039 Uiso 1 1 calc R U . . .
C20_1 C 0.3577(5) 0.3956(5) 0.5221(5) 0.0312(16) Uani 1 1 d . U . . .
H20_1 H 0.363960 0.419830 0.465717 0.037 Uiso 1 1 calc R U . . .
C21_1 C 0.4051(4) 0.3372(5) 0.5533(4) 0.0269(15) Uani 1 1 d . U . . .
N22_1 N 0.5114(4) 0.2562(4) 0.5326(4) 0.0283(14) Uani 1 1 d . U . . .
N23_1 N 0.5567(4) 0.2338(4) 0.4777(4) 0.0289(14) Uani 1 1 d . U . . .
N24_1 N 0.5352(4) 0.2707(4) 0.4112(4) 0.0288(14) Uani 1 1 d . U . . .
C25_1 C 0.4770(5) 0.3165(5) 0.4226(4) 0.0293(16) Uani 1 1 d . U . . .
H25_1 H 0.452003 0.348255 0.384745 0.035 Uiso 1 1 calc R U . . .
C26_1 C 0.4624(4) 0.3068(4) 0.5010(4) 0.0260(15) Uani 1 1 d . U . . .
C27_1 C 0.5712(5) 0.2534(5) 0.3407(5) 0.0330(17) Uani 1 1 d . U . . .
C28_1 C 0.5750(6) 0.1734(5) 0.3521(5) 0.044(2) Uani 1 1 d . U . . .
H28_1 H 0.558220 0.132158 0.405454 0.052 Uiso 1 1 calc R U . . .
C29_1 C 0.6031(7) 0.1534(6) 0.2868(6) 0.053(2) Uani 1 1 d . U . . .
H29_1 H 0.605923 0.098746 0.294430 0.064 Uiso 1 1 calc R U . . .
C30_1 C 0.6271(7) 0.2151(6) 0.2095(6) 0.055(3) Uani 1 1 d . U . . .
H30_1 H 0.646142 0.202264 0.163733 0.066 Uiso 1 1 calc R U . . .
C31_1 C 0.6237(6) 0.2936(6) 0.1982(5) 0.050(2) Uani 1 1 d . U . . .
H31_1 H 0.641272 0.334376 0.144599 0.060 Uiso 1 1 calc R U . . .
C32_1 C 0.5949(5) 0.3165(5) 0.2641(5) 0.0369(19) Uani 1 1 d . U . . .
C33_1 C 0.5915(5) 0.4022(5) 0.2494(4) 0.0319(16) Uani 1 1 d . U . . .
C34_1 C 0.5494(5) 0.4485(5) 0.1993(5) 0.0342(17) Uani 1 1 d . U . . .
H34_1 H 0.524450 0.424605 0.175056 0.041 Uiso 1 1 calc R U . . .
C35_1 C 0.5438(5) 0.5298(5) 0.1845(5) 0.0369(18) Uani 1 1 d . U . . .
H35_1 H 0.514432 0.560593 0.150879 0.044 Uiso 1 1 calc R U . . .
C36_1 C 0.5816(5) 0.5664(5) 0.2193(4) 0.0296(16) Uani 1 1 d . U . . .
C37_1 C 0.6260(5) 0.5205(5) 0.2655(5) 0.0330(17) Uani 1 1 d . U . . .
H37_1 H 0.654327 0.545144 0.286479 0.040 Uiso 1 1 calc R U . . .
C38_1 C 0.6301(5) 0.4392(5) 0.2821(5) 0.0346(18) Uani 1 1 d . U . . .
H38_1 H 0.659370 0.408552 0.315812 0.041 Uiso 1 1 calc R U . . .
C39_1 C 0.5736(4) 0.6523(5) 0.2030(4) 0.0302(16) Uani 1 1 d . U . . .
C40_1 C 0.5001(5) 0.6772(6) 0.2292(5) 0.037(2) Uani 1 1 d . U . . .
H40_1 H 0.455528 0.639345 0.256361 0.044 Uiso 1 1 calc R U . . .
C41_1 C 0.4936(5) 0.7587(6) 0.2147(5) 0.0388(19) Uani 1 1 d . U . . .
H41_1 H 0.443848 0.774791 0.232616 0.047 Uiso 1 1 calc R U . . .
C42_1 C 0.5555(5) 0.8154(6) 0.1760(5) 0.0403(19) Uani 1 1 d . U . . .
H42_1 H 0.548852 0.869988 0.166857 0.048 Uiso 1 1 calc R U . . .
C43_1 C 0.6293(5) 0.7920(5) 0.1498(5) 0.0370(18) Uani 1 1 d . U . . .
H43_1 H 0.673542 0.830327 0.123176 0.044 Uiso 1 1 calc R U . . .
C44_1 C 0.6361(5) 0.7123(5) 0.1634(5) 0.0302(17) Uani 1 1 d . U . . .
N45_1 N 0.8317(4) 0.6793(4) 0.1190(4) 0.0285(13) Uani 1 1 d . U . . .
N46_1 N 0.7714(4) 0.7089(4) 0.1540(4) 0.0294(16) Uani 1 1 d . U . . .
N47_1 N 0.7127(4) 0.6902(4) 0.1333(4) 0.0289(13) Uani 1 1 d . U . . .
C48_1 C 0.7342(4) 0.6471(5) 0.0869(4) 0.0295(16) Uani 1 1 d . U . . .
H48_1 H 0.702914 0.626409 0.065456 0.035 Uiso 1 1 calc R U . . .
C49_1 C 0.8103(4) 0.6406(5) 0.0786(4) 0.0273(15) Uani 1 1 d . U . . .
N50_1 N 0.9392(4) 0.6109(4) 0.0373(4) 0.0257(14) Uani 1 1 d . U . . .
C51_1 C 0.8680(5) 0.6052(5) 0.0331(4) 0.0272(15) Uani 1 1 d . U . . .
C52_1 C 0.8506(5) 0.5717(5) -0.0164(5) 0.0322(19) Uani 1 1 d . U . . .
H52_1 H 0.799504 0.568873 -0.019088 0.039 Uiso 1 1 calc R U . . .
C53_1 C 0.9078(5) 0.5441(6) -0.0593(5) 0.042(2) Uani 1 1 d . U . . .
H53_1 H 0.896873 0.519539 -0.091371 0.051 Uiso 1 1 calc R U . . .
C54_1 C 0.9833(5) 0.5508(6) -0.0577(5) 0.0379(19) Uani 1 1 d . U . . .
H54_1 H 1.024552 0.533019 -0.089460 0.046 Uiso 1 1 calc R U . . .
C55_1 C 0.9955(5) 0.5848(5) -0.0076(4) 0.0304(16) Uani 1 1 d . U . . .
C56_1 C 1.0731(4) 0.5978(5) 0.0014(5) 0.0328(17) Uani 1 1 d . U . . .
O57_1 O 1.0784(4) 0.6276(4) 0.0465(4) 0.0309(13) Uani 1 1 d . U . . .
N58_1 N 1.1350(4) 0.5793(5) -0.0454(5) 0.0422(18) Uani 1 1 d . U . . .
H58_1 H 1.128617 0.556463 -0.076604 0.051 Uiso 1 1 calc R U . . .
C59_1 C 1.2134(5) 0.5965(6) -0.0458(6) 0.040(2) Uani 1 1 d . U . . .
H59_1 H 1.213878 0.645664 -0.034545 0.048 Uiso 1 1 calc R U . . .
C60_1 C 1.2700(5) 0.6164(7) -0.1312(7) 0.043(2) Uani 1 1 d . U . . .
H60A_1 H 1.249314 0.655679 -0.171721 0.065 Uiso 1 1 calc R U . . .
H60B_1 H 1.276631 0.567144 -0.140676 0.065 Uiso 1 1 calc R U . . .
H60C_1 H 1.320138 0.638961 -0.135453 0.065 Uiso 1 1 calc R U . . .
C61_1 C 1.2377(5) 0.5293(6) 0.0186(6) 0.0396(19) Uani 1 1 d . U . . .
C62_1 C 1.2211(6) 0.4516(6) 0.0345(6) 0.047(2) Uani 1 1 d . U . . .
H62_1 H 1.191303 0.439608 0.006219 0.057 Uiso 1 1 calc R U . . .
C63_1 C 1.2460(7) 0.3877(7) 0.0910(7) 0.057(3) Uani 1 1 d . U . . .
H63_1 H 1.231710 0.333533 0.102165 0.069 Uiso 1 1 calc R U . . .
C64_1 C 1.2918(7) 0.4048(8) 0.1304(7) 0.062(3) Uani 1 1 d . U . . .
H64_1 H 1.311161 0.362242 0.166853 0.074 Uiso 1 1 calc R U . . .
C65_1 C 1.3098(6) 0.4847(8) 0.1167(7) 0.063(3) Uani 1 1 d . U . . .
C66_1 C 1.3522(7) 0.5025(11) 0.1618(9) 0.086(4) Uani 1 1 d . U . . .
H66A_1 H 1.371069 0.460398 0.199178 0.103 Uiso 1 1 calc R U . . .
C67_1 C 1.3651(7) 0.5804(12) 0.1507(11) 0.095(4) Uani 1 1 d . U . . .
H67_1 H 1.391227 0.591754 0.182360 0.114 Uiso 1 1 calc R U . . .
C68_1 C 1.3413(8) 0.6421(12) 0.0950(11) 0.093(4) Uani 1 1 d . U . . .
H68_1 H 1.352544 0.695838 0.087398 0.112 Uiso 1 1 calc R U . . .
C69_1 C 1.3019(6) 0.6283(8) 0.0502(9) 0.071(3) Uani 1 1 d . U . . .
H69_1 H 1.286773 0.672694 0.011305 0.086 Uiso 1 1 calc R U . . .
C70_1 C 1.2827(6) 0.5492(7) 0.0600(7) 0.057(3) Uani 1 1 d . U . . .
C1_2 C 0.2787(5) 0.2026(6) 0.5296(5) 0.042(2) Uani 1 1 d . U . . .
H1_2 H 0.316465 0.171161 0.512123 0.051 Uiso 1 1 calc R U . . .
C2_2 C 0.2612(6) 0.2711(7) 0.4716(6) 0.052(2) Uani 1 1 d . U . . .
H2_2 H 0.286159 0.284350 0.415632 0.063 Uiso 1 1 calc R U . . .
C3_2 C 0.2090(6) 0.3192(6) 0.4939(6) 0.050(2) Uani 1 1 d . U . . .
H3_2 H 0.198223 0.366009 0.453904 0.060 Uiso 1 1 calc R U . . .
C4_2 C 0.1704(5) 0.2986(5) 0.5781(5) 0.0400(19) Uani 1 1 d . U . . .
C5_2 C 0.1167(6) 0.3491(6) 0.6041(6) 0.045(2) Uani 1 1 d . U . . .
H5_2 H 0.105309 0.395693 0.564386 0.054 Uiso 1 1 calc R U . . .
C6_2 C 0.0826(6) 0.3326(6) 0.6818(6) 0.047(2) Uani 1 1 d . U . . .
H6_2 H 0.046657 0.366685 0.697148 0.057 Uiso 1 1 calc R U . . .
C7_2 C 0.0996(5) 0.2651(6) 0.7408(6) 0.041(2) Uani 1 1 d . U . . .
H7_2 H 0.075731 0.254043 0.796475 0.049 Uiso 1 1 calc R U . . .
C8_2 C 0.1504(5) 0.2141(6) 0.7200(6) 0.0378(19) Uani 1 1 d . U . . .
H8_2 H 0.160497 0.167842 0.761247 0.045 Uiso 1 1 calc R U . . .
C9_2 C 0.1880(5) 0.2303(5) 0.6369(5) 0.0315(16) Uani 1 1 d . U . . .
C10_2 C 0.2429(5) 0.1795(5) 0.6111(5) 0.0357(18) Uani 1 1 d . U . . .
C11_2 C 0.2544(5) 0.1013(5) 0.6761(5) 0.0343(17) Uani 1 1 d . U . . .
H11_2 H 0.253738 0.111596 0.724298 0.041 Uiso 1 1 calc R U . . .
C12_2 C 0.1892(5) 0.0363(6) 0.7024(6) 0.048(2) Uani 1 1 d . U . . .
H12A_2 H 0.139254 0.056783 0.718034 0.072 Uiso 1 1 calc R U . . .
H12B_2 H 0.194141 -0.011134 0.748699 0.072 Uiso 1 1 calc R U . . .
H12C_2 H 0.192198 0.021336 0.657320 0.072 Uiso 1 1 calc R U . . .
N13_2 N 0.3294(4) 0.0721(4) 0.6474(5) 0.0354(16) Uani 1 1 d . U . . .
H13_2 H 0.332840 0.042424 0.619714 0.042 Uiso 1 1 calc R U . . .
C14_2 C 0.3914(4) 0.0897(4) 0.6628(4) 0.0271(15) Uani 1 1 d . U . . .
O15_2 O 0.3911(3) 0.1319(4) 0.6993(3) 0.0299(13) Uani 1 1 d . U . . .
N16_2 N 0.5262(4) 0.0844(4) 0.6449(4) 0.0243(12) Uani 1 1 d . U . . .
C17_2 C 0.4679(4) 0.0540(5) 0.6341(4) 0.0291(16) Uani 1 1 d . U . . .
C18_2 C 0.4716(5) 0.0005(5) 0.5996(5) 0.0358(18) Uani 1 1 d . U . . .
H18_2 H 0.427518 -0.017954 0.592062 0.043 Uiso 1 1 calc R U . . .
C19_2 C 0.5439(5) -0.0253(5) 0.5762(5) 0.0396(19) Uani 1 1 d . U . . .
H19_2 H 0.550009 -0.063321 0.552710 0.047 Uiso 1 1 calc R U . . .
C20_2 C 0.6053(5) 0.0033(6) 0.5866(6) 0.0325(19) Uani 1 1 d . U . . .
H20_2 H 0.654790 -0.014011 0.570280 0.039 Uiso 1 1 calc R U . . .
C21_2 C 0.5953(4) 0.0588(5) 0.6217(5) 0.0271(16) Uani 1 1 d . U . . .
N22_2 N 0.6413(4) 0.1375(4) 0.6818(4) 0.0295(13) Uani 1 1 d . U . . .
N23_2 N 0.7043(4) 0.1587(5) 0.6925(5) 0.0321(17) Uani 1 1 d . U . . .
N24_2 N 0.7616(4) 0.1259(4) 0.6533(4) 0.0316(14) Uani 1 1 d . U . . .
C25_2 C 0.7351(4) 0.0832(5) 0.6210(5) 0.0296(16) Uani 1 1 d . U . . .
H25_2 H 0.763746 0.053763 0.592231 0.035 Uiso 1 1 calc R U . . .
C26_2 C 0.6576(5) 0.0915(5) 0.6384(5) 0.0294(16) Uani 1 1 d . U . . .
C27_2 C 0.8396(5) 0.1412(5) 0.6515(6) 0.037(2) Uani 1 1 d . U . . .
C28_2 C 0.8508(6) 0.1333(6) 0.7241(7) 0.047(2) Uani 1 1 d . U . . .
H28_2 H 0.808109 0.117376 0.772382 0.057 Uiso 1 1 calc R U . . .
C29_2 C 0.9227(6) 0.1486(6) 0.7251(7) 0.050(2) Uani 1 1 d . U . . .
H29_2 H 0.930272 0.146485 0.773328 0.060 Uiso 1 1 calc R U . . .
C30_2 C 0.9833(7) 0.1667(6) 0.6575(8) 0.056(3) Uani 1 1 d . U . . .
H30_2 H 1.033890 0.173646 0.659853 0.068 Uiso 1 1 calc R U . . .
C31_2 C 0.9741(6) 0.1755(6) 0.5859(7) 0.051(2) Uani 1 1 d . U . . .
H31_2 H 1.017944 0.190400 0.538740 0.061 Uiso 1 1 calc R U . . .
C32_2 C 0.8990(5) 0.1625(5) 0.5809(6) 0.0407(19) Uani 1 1 d . U . . .
C33_2 C 0.8890(5) 0.1759(5) 0.5009(6) 0.043(2) Uani 1 1 d . U . . .
C34_2 C 0.9286(5) 0.1344(6) 0.4567(6) 0.046(2) Uani 1 1 d . U . . .
H34_2 H 0.962002 0.096313 0.477275 0.055 Uiso 1 1 calc R U . . .
C35_2 C 0.9198(6) 0.1482(6) 0.3823(7) 0.051(2) Uani 1 1 d . U . . .
H35_2 H 0.946019 0.117748 0.353461 0.061 Uiso 1 1 calc R U . . .
C36_2 C 0.8728(6) 0.2065(5) 0.3482(6) 0.045(2) Uani 1 1 d . U . . .
C37_2 C 0.8340(5) 0.2485(5) 0.3943(6) 0.047(2) Uani 1 1 d . U . . .
H37_2 H 0.802368 0.288648 0.373277 0.057 Uiso 1 1 calc R U . . .
C38_2 C 0.8410(5) 0.2326(5) 0.4689(6) 0.042(2) Uani 1 1 d . U . . .
H38_2 H 0.812720 0.260614 0.499550 0.050 Uiso 1 1 calc R U . . .
C39_2 C 0.8663(6) 0.2228(6) 0.2689(8) 0.054(2) Uani 1 1 d . U . . .
C40_2 C 0.8343(7) 0.1633(8) 0.2539(8) 0.065(3) Uani 1 1 d . U . . .
H40_2 H 0.820680 0.110518 0.295695 0.078 Uiso 1 1 calc R U . . .
C41_2 C 0.8223(8) 0.1775(8) 0.1835(9) 0.072(3) Uani 1 1 d . U . . .
H41_2 H 0.797536 0.135984 0.177685 0.087 Uiso 1 1 calc R U . . .
C42_2 C 0.8456(9) 0.2527(8) 0.1183(9) 0.077(3) Uani 1 1 d . U . . .
H42_2 H 0.839749 0.261296 0.067484 0.092 Uiso 1 1 calc R U . . .
C43_2 C 0.8780(8) 0.3156(7) 0.1286(8) 0.069(3) Uani 1 1 d . U . . .
H43_2 H 0.891310 0.368092 0.086257 0.082 Uiso 1 1 calc R U . . .
C44_2 C 0.8898(6) 0.2988(6) 0.2019(6) 0.048(2) Uani 1 1 d . U . . .
N45_2 N 0.9590(4) 0.4816(4) 0.1911(4) 0.0353(16) Uani 1 1 d . U . . .
N46_2 N 0.9102(5) 0.4380(4) 0.1803(4) 0.0416(17) Uani 1 1 d . U . . .
N47_2 N 0.9303(5) 0.3614(4) 0.2100(5) 0.0412(17) Uani 1 1 d . U . . .
C48_2 C 0.9894(6) 0.3570(5) 0.2385(5) 0.0400(19) Uani 1 1 d . U . . .
H48_2 H 1.013814 0.310643 0.261816 0.048 Uiso 1 1 calc R U . . .
C49_2 C 1.0072(5) 0.4336(5) 0.2268(5) 0.0323(17) Uani 1 1 d . U . . .
N50_2 N 1.0710(5) 0.5505(5) 0.2219(4) 0.0304(16) Uani 1 1 d . U . . .
C51_2 C 1.0680(5) 0.4687(5) 0.2444(5) 0.0328(17) Uani 1 1 d . U . . .
C52_2 C 1.1187(5) 0.4221(5) 0.2809(5) 0.0385(19) Uani 1 1 d . U . . .
H52_2 H 1.114687 0.365435 0.297270 0.046 Uiso 1 1 calc R U . . .
C53_2 C 1.1757(6) 0.4606(6) 0.2929(6) 0.046(2) Uani 1 1 d . U . . .
H53_2 H 1.211561 0.430518 0.317697 0.055 Uiso 1 1 calc R U . . .
C54_2 C 1.1796(5) 0.5431(5) 0.2686(5) 0.0393(19) Uani 1 1 d . U . . .
H54_2 H 1.218746 0.570295 0.275738 0.047 Uiso 1 1 calc R U . . .
C55_2 C 1.1264(5) 0.5855(5) 0.2338(5) 0.0288(16) Uani 1 1 d . U . . .
C56_2 C 1.1266(5) 0.6750(5) 0.2019(5) 0.0302(16) Uani 1 1 d . U . . .
O57_2 O 1.0859(3) 0.7094(4) 0.1581(4) 0.0288(13) Uani 1 1 d . U . . .
N58_2 N 1.1715(4) 0.7154(4) 0.2215(4) 0.0321(14) Uani 1 1 d . U . . .
H58_2 H 1.200426 0.688829 0.251436 0.039 Uiso 1 1 calc R U . . .
C59_2 C 1.1737(5) 0.8038(5) 0.1942(5) 0.0330(18) Uani 1 1 d . U . . .
H59_2 H 1.163115 0.826070 0.141029 0.040 Uiso 1 1 calc R U . . .
C60_2 C 1.2546(6) 0.8396(6) 0.1798(6) 0.045(2) Uani 1 1 d . U . . .
H60A_2 H 1.263719 0.895149 0.138780 0.067 Uiso 1 1 calc R U . . .
H60B_2 H 1.293422 0.807569 0.160739 0.067 Uiso 1 1 calc R U . . .
H60C_2 H 1.258408 0.839010 0.230562 0.067 Uiso 1 1 calc R U . . .
C61_2 C 1.1114(3) 0.8297(3) 0.2534(3) 0.0367(18) Uani 1 1 d G U . . .
C62_2 C 1.0935(3) 0.7798(3) 0.3354(3) 0.048(2) Uani 1 1 d G U . . .
H62_2 H 1.118136 0.731960 0.352357 0.057 Uiso 1 1 calc R U . . .
C63_2 C 1.0396(4) 0.8000(3) 0.3925(2) 0.067(3) Uani 1 1 d G U . . .
H63_2 H 1.027339 0.765942 0.448554 0.080 Uiso 1 1 calc R U . . .
C64_2 C 1.0036(4) 0.8701(3) 0.3677(3) 0.072(3) Uani 1 1 d G U . . .
H64_2 H 0.966702 0.883871 0.406707 0.086 Uiso 1 1 calc R U . . .
C65_2 C 1.0215(3) 0.9199(3) 0.2857(3) 0.062(3) Uani 1 1 d G U . . .
C66_2 C 1.0754(2) 0.8998(2) 0.2285(2) 0.045(2) Uani 1 1 d G U . . .
C67_2 C 1.0933(3) 0.9496(3) 0.1465(2) 0.055(2) Uani 1 1 d G U . . .
H67_2 H 1.130194 0.935824 0.107451 0.066 Uiso 1 1 calc R U . . .
C68_2 C 1.0573(4) 1.0197(3) 0.1216(3) 0.072(3) Uani 1 1 d G U . . .
H68_2 H 1.069557 1.053754 0.065599 0.086 Uiso 1 1 calc R U . . .
C69_2 C 1.0034(4) 1.0399(3) 0.1788(4) 0.085(4) Uani 1 1 d G U . . .
H69_2 H 0.978760 1.087738 0.161794 0.102 Uiso 1 1 calc R U . . .
C70_2 C 0.9855(4) 0.9900(3) 0.2608(4) 0.078(3) Uani 1 1 d G U . . .
H70_2 H 0.948598 1.003794 0.299840 0.093 Uiso 1 1 calc R U . . .
C1_3 C 0.6413(5) -0.0764(5) 0.8226(5) 0.0364(18) Uani 1 1 d . U . . .
H1_3 H 0.665283 -0.047468 0.843275 0.044 Uiso 1 1 calc R U . . .
C2_3 C 0.6883(6) -0.1041(6) 0.7660(6) 0.048(2) Uani 1 1 d . U . . .
H2_3 H 0.742998 -0.094160 0.749861 0.057 Uiso 1 1 calc R U . . .
C3_3 C 0.6557(5) -0.1450(5) 0.7345(5) 0.042(2) Uani 1 1 d . U . . .
H3_3 H 0.687486 -0.162844 0.695841 0.050 Uiso 1 1 calc R U . . .
C4_3 C 0.5743(5) -0.1608(5) 0.7594(5) 0.0404(19) Uani 1 1 d . U . . .
C5_3 C 0.5377(6) -0.2028(6) 0.7277(6) 0.051(2) Uani 1 1 d . U . . .
H5_3 H 0.568841 -0.221181 0.689118 0.061 Uiso 1 1 calc R U . . .
C6_3 C 0.4607(6) -0.2171(7) 0.7506(6) 0.052(2) Uani 1 1 d . U . . .
H6_3 H 0.437876 -0.244814 0.728024 0.063 Uiso 1 1 calc R U . . .
C7_3 C 0.4135(6) -0.1910(6) 0.8083(6) 0.048(2) Uani 1 1 d . U . . .
H7_3 H 0.358919 -0.201696 0.824636 0.058 Uiso 1 1 calc R U . . .
C8_3 C 0.4453(5) -0.1507(5) 0.8408(5) 0.042(2) Uani 1 1 d . U . . .
H8_3 H 0.412574 -0.133573 0.879641 0.050 Uiso 1 1 calc R U . . .
C9_3 C 0.5268(5) -0.1337(5) 0.8176(5) 0.0328(17) Uani 1 1 d . U . . .
C10_3 C 0.5639(5) -0.0895(5) 0.8480(5) 0.0321(16) Uani 1 1 d . U . . .
C11_3 C 0.5139(5) -0.0635(5) 0.9130(5) 0.0332(17) Uani 1 1 d . U . . .
H11_3 H 0.462138 -0.053870 0.904636 0.040 Uiso 1 1 calc R U . . .
C12_3 C 0.5021(6) -0.1282(5) 0.9972(5) 0.043(2) Uani 1 1 d . U . . .
H12A_3 H 0.547854 -0.125970 1.013740 0.051 Uiso 1 1 calc R U . . .
H12B_3 H 0.494079 -0.181108 0.997117 0.051 Uiso 1 1 calc R U . . .
H12C_3 H 0.456620 -0.119452 1.035444 0.051 Uiso 1 1 calc R U . . .
N13_3 N 0.5479(5) 0.0114(4) 0.9085(4) 0.0362(16) Uani 1 1 d . U . . .
H13_3 H 0.578420 0.008443 0.937695 0.043 Uiso 1 1 calc R U . . .
C14_3 C 0.5333(5) 0.0840(5) 0.8609(4) 0.0309(16) Uani 1 1 d . U . . .
O15_3 O 0.4911(4) 0.0904(4) 0.8170(3) 0.0302(13) Uani 1 1 d . U . . .
N16_3 N 0.5562(4) 0.2260(4) 0.8037(4) 0.0294(15) Uani 1 1 d . U . . .
C17_3 C 0.5641(5) 0.1581(5) 0.8623(4) 0.0298(16) Uani 1 1 d . U . . .
C18_3 C 0.5910(6) 0.1572(5) 0.9229(5) 0.044(2) Uani 1 1 d . U . . .
H18_3 H 0.592009 0.107799 0.966366 0.053 Uiso 1 1 calc R U . . .
C19_3 C 0.6168(7) 0.2299(6) 0.9196(6) 0.057(3) Uani 1 1 d . U . . .
H19_3 H 0.639987 0.230773 0.958161 0.068 Uiso 1 1 calc R U . . .
C20_3 C 0.6081(7) 0.3020(6) 0.8586(6) 0.047(3) Uani 1 1 d . U . . .
H20_3 H 0.623924 0.352736 0.855334 0.056 Uiso 1 1 calc R U . . .
C21_3 C 0.5759(5) 0.2963(5) 0.8037(5) 0.0302(16) Uani 1 1 d . U . . .
N22_3 N 0.5188(4) 0.3620(4) 0.6936(4) 0.0290(14) Uani 1 1 d . U . . .
N23_3 N 0.5000(4) 0.4317(4) 0.6523(4) 0.0291(13) Uani 1 1 d . U . . .
N24_3 N 0.5266(4) 0.4842(4) 0.6758(4) 0.0315(15) Uani 1 1 d . U . . .
C25_3 C 0.5622(5) 0.4478(5) 0.7316(5) 0.0315(16) Uani 1 1 d . U . . .
H25_3 H 0.585461 0.471580 0.757195 0.038 Uiso 1 1 calc R U . . .
C26_3 C 0.5576(4) 0.3684(5) 0.7434(4) 0.0261(15) Uani 1 1 d . U . . .
C27_3 C 0.5109(5) 0.5680(5) 0.6423(5) 0.0325(17) Uani 1 1 d . U . . .
C28_3 C 0.4353(5) 0.5823(6) 0.6456(6) 0.042(2) Uani 1 1 d . U . . .
H28_3 H 0.395560 0.539028 0.670348 0.050 Uiso 1 1 calc R U . . .
C29_3 C 0.4183(6) 0.6616(6) 0.6118(6) 0.048(2) Uani 1 1 d . U . . .
H29_3 H 0.367289 0.672673 0.610501 0.057 Uiso 1 1 calc R U . . .
C30_3 C 0.4764(6) 0.7248(5) 0.5799(6) 0.045(2) Uani 1 1 d . U . . .
H30_3 H 0.464395 0.778962 0.559910 0.054 Uiso 1 1 calc R U . . .
C31_3 C 0.5509(5) 0.7082(5) 0.5777(5) 0.0372(18) Uani 1 1 d . U . . .
H31_3 H 0.589889 0.751830 0.555734 0.045 Uiso 1 1 calc R U . . .
C32_3 C 0.5719(5) 0.6297(5) 0.6063(5) 0.0307(17) Uani 1 1 d . U . . .
C33_3 C 0.6530(5) 0.6139(4) 0.6010(4) 0.0281(15) Uani 1 1 d . U . . .
C34_3 C 0.6951(5) 0.6493(5) 0.6321(5) 0.0348(17) Uani 1 1 d . U . . .
H34_3 H 0.670365 0.681248 0.659855 0.042 Uiso 1 1 calc R U . . .
C35_3 C 0.7709(5) 0.6387(5) 0.6232(5) 0.0359(18) Uani 1 1 d . U . . .
H35_3 H 0.798268 0.663126 0.645184 0.043 Uiso 1 1 calc R U . . .
C36_3 C 0.8099(4) 0.5925(4) 0.5822(4) 0.0272(15) Uani 1 1 d . U . . .
C37_3 C 0.7681(5) 0.5582(5) 0.5511(5) 0.0327(17) Uani 1 1 d . U . . .
H37_3 H 0.793131 0.526767 0.522941 0.039 Uiso 1 1 calc R U . . .
C38_3 C 0.6911(5) 0.5683(5) 0.5599(4) 0.0308(16) Uani 1 1 d . U . . .
H38_3 H 0.663897 0.543956 0.537757 0.037 Uiso 1 1 calc R U . . .
C39_3 C 0.8929(5) 0.5789(5) 0.5761(4) 0.0287(16) Uani 1 1 d . U . . .
C40_3 C 0.9130(5) 0.5495(5) 0.6466(5) 0.0363(18) Uani 1 1 d . U . . .
H40_3 H 0.874629 0.539935 0.696779 0.044 Uiso 1 1 calc R U . . .
C41_3 C 0.9892(5) 0.5334(5) 0.6452(5) 0.0392(19) Uani 1 1 d . U . . .
H41_3 H 1.002066 0.512932 0.694184 0.047 Uiso 1 1 calc R U . . .
C42_3 C 1.0462(5) 0.5475(5) 0.5714(5) 0.0342(19) Uani 1 1 d . U . . .
H42_3 H 1.097836 0.536308 0.569788 0.041 Uiso 1 1 calc R U . . .
C43_3 C 1.0258(5) 0.5781(5) 0.5007(5) 0.0328(17) Uani 1 1 d . U . . .
H43_3 H 1.063867 0.588938 0.449910 0.039 Uiso 1 1 calc R U . . .
C44_3 C 0.9500(5) 0.5929(5) 0.5041(4) 0.0312(16) Uani 1 1 d . U . . .
N45_3 N 0.9519(4) 0.6497(4) 0.3036(4) 0.0296(14) Uani 1 1 d . U . . .
N46_3 N 0.9669(4) 0.6017(4) 0.3694(4) 0.0308(14) Uani 1 1 d . U . . .
N47_3 N 0.9354(4) 0.6296(4) 0.4271(4) 0.0285(14) Uani 1 1 d . U . . .
C48_3 C 0.8991(5) 0.6969(5) 0.3982(5) 0.0301(16) Uani 1 1 d . U . . .
H48_3 H 0.872152 0.727584 0.426324 0.036 Uiso 1 1 calc R U . . .
C49_3 C 0.9105(5) 0.7096(5) 0.3194(5) 0.0303(16) Uani 1 1 d . U . . .
N50_3 N 0.9190(4) 0.7743(4) 0.1795(4) 0.0276(13) Uani 1 1 d . U . . .
C51_3 C 0.8945(5) 0.7787(5) 0.2525(4) 0.0300(17) Uani 1 1 d . U . . .
C52_3 C 0.8612(6) 0.8430(6) 0.2629(6) 0.040(2) Uani 1 1 d . U . . .
H52_3 H 0.841112 0.842719 0.315434 0.048 Uiso 1 1 calc R U . . .
C53_3 C 0.8572(6) 0.9083(6) 0.1954(5) 0.048(2) Uani 1 1 d . U . . .
H53_3 H 0.836150 0.954723 0.201256 0.058 Uiso 1 1 calc R U . . .
C54_3 C 0.8835(6) 0.9077(5) 0.1190(5) 0.040(2) Uani 1 1 d . U . . .
H54_3 H 0.881388 0.952734 0.071945 0.048 Uiso 1 1 calc R U . . .
C55_3 C 0.9131(5) 0.8381(5) 0.1147(4) 0.0287(16) Uani 1 1 d . U . . .
C56_3 C 0.9467(4) 0.8292(5) 0.0369(4) 0.0266(15) Uani 1 1 d . U . . .
O57_3 O 0.9897(4) 0.7736(4) 0.0357(3) 0.0293(13) Uani 1 1 d . U . . .
N58_3 N 0.9306(4) 0.8790(4) -0.0278(4) 0.0287(13) Uani 1 1 d . U . . .
H58_3 H 0.899813 0.916309 -0.023822 0.034 Uiso 1 1 calc R U . . .
C59_3 C 0.9631(5) 0.8743(5) -0.1079(5) 0.0314(16) Uani 1 1 d . U . . .
H59_3 H 1.012571 0.848664 -0.109184 0.038 Uiso 1 1 calc R U . . .
C60_3 C 0.9808(6) 0.9583(6) -0.1738(5) 0.040(2) Uani 1 1 d . U . . .
H60A_3 H 0.993304 0.955618 -0.226748 0.061 Uiso 1 1 calc R U . . .
H60B_3 H 1.024910 0.985658 -0.171434 0.061 Uiso 1 1 calc R U . . .
H60C_3 H 0.935530 0.988235 -0.166173 0.061 Uiso 1 1 calc R U . . .
C61_3 C 0.9074(5) 0.8230(5) -0.1204(5) 0.0329(17) Uani 1 1 d . U . . .
C62_3 C 0.8277(5) 0.8216(5) -0.0884(5) 0.0362(18) Uani 1 1 d . U . . .
H62_3 H 0.808355 0.850441 -0.055630 0.043 Uiso 1 1 calc R U . . .
C63_3 C 0.7756(6) 0.7794(5) -0.1028(6) 0.046(2) Uani 1 1 d . U . . .
H63_3 H 0.721478 0.778996 -0.079565 0.055 Uiso 1 1 calc R U . . .
C64_3 C 0.8035(6) 0.7377(6) -0.1516(6) 0.051(2) Uani 1 1 d . U . . .
H64_3 H 0.768268 0.708894 -0.161959 0.062 Uiso 1 1 calc R U . . .
C65_3 C 0.8836(6) 0.7383(5) -0.1856(6) 0.045(2) Uani 1 1 d . U . . .
C66_3 C 0.9123(8) 0.6939(6) -0.2338(6) 0.058(3) Uani 1 1 d . U . . .
H66_3 H 0.877159 0.663899 -0.242911 0.070 Uiso 1 1 calc R U . . .
C67_3 C 0.9896(8) 0.6944(7) -0.2666(7) 0.065(3) Uani 1 1 d . U . . .
H67_3 H 1.008012 0.665866 -0.299782 0.078 Uiso 1 1 calc R U . . .
C68_3 C 1.0417(8) 0.7357(7) -0.2524(7) 0.059(3) Uani 1 1 d . U . . .
H68_3 H 1.095565 0.734782 -0.275374 0.071 Uiso 1 1 calc R U . . .
C69_3 C 1.0167(6) 0.7784(6) -0.2052(5) 0.045(2) Uani 1 1 d . U . . .
H69_3 H 1.053854 0.806765 -0.196748 0.054 Uiso 1 1 calc R U . . .
C70_3 C 0.9373(5) 0.7809(5) -0.1693(5) 0.0361(18) Uani 1 1 d . U . . .
C1_4 C 1.2905(8) 0.6644(8) 0.4433(7) 0.064(3) Uani 1 1 d . U . . .
F2_4 F 1.2969(5) 0.6214(5) 0.5146(4) 0.094(3) Uani 1 1 d . U . . .
F3_4 F 1.3552(6) 0.7164(5) 0.4020(5) 0.105(3) Uani 1 1 d . U . . .
F4_4 F 1.2296(7) 0.7064(6) 0.4512(6) 0.114(3) Uani 1 1 d . U . . .
S5_4 S 1.28254(12) 0.60379(13) 0.38975(12) 0.0357(4) Uani 1 1 d . U . . .
O6_4 O 1.3516(4) 0.5638(4) 0.3860(4) 0.0555(18) Uani 1 1 d . U . . .
O7_4 O 1.2124(4) 0.5519(4) 0.4402(4) 0.0516(16) Uani 1 1 d . U . . .
O8_4 O 1.2801(4) 0.6613(4) 0.3124(4) 0.0450(15) Uani 1 1 d . U . . .
C9_4 C 0.2500(12) -0.1396(11) 0.5930(13) 0.114(5) Uani 1 1 d . U . . .
F10_4 F 0.2514(9) -0.2048(6) 0.5820(9) 0.166(5) Uani 1 1 d . U . . .
F11_4 F 0.2575(10) -0.1538(8) 0.6655(7) 0.181(6) Uani 1 1 d . U . . .
F12_4 F 0.1803(7) -0.1122(8) 0.5989(10) 0.166(5) Uani 1 1 d . U . . .
S13_4 S 0.32306(15) -0.06176(15) 0.51638(16) 0.0473(6) Uani 1 1 d . U . . .
O14_4 O 0.3954(5) -0.0936(5) 0.5144(6) 0.076(2) Uani 1 1 d . U . . .
O15_4 O 0.3127(4) 0.0046(5) 0.5393(5) 0.0595(19) Uani 1 1 d . U . . .
O16_4 O 0.3027(6) -0.0475(6) 0.4462(6) 0.083(3) Uani 1 1 d . U . . .
C17_4 C -0.3118(8) 0.4335(8) 0.9642(7) 0.070(3) Uani 1 1 d . U . . .
F18_4 F -0.3351(5) 0.3580(5) 0.9862(4) 0.092(3) Uani 1 1 d . U . . .
F19_4 F -0.2518(6) 0.4262(5) 0.9968(5) 0.104(3) Uani 1 1 d . U . . .
F20_4 F -0.3651(7) 0.4630(7) 1.0084(5) 0.136(4) Uani 1 1 d . U . . .
S21_4 S -0.28412(16) 0.49473(16) 0.86094(15) 0.0498(6) Uani 1 1 d . U . . .
O22_4 O -0.2274(9) 0.4571(8) 0.8273(7) 0.146(6) Uani 1 1 d . U . . .
O23_4 O -0.3527(6) 0.4907(6) 0.8413(5) 0.089(3) Uani 1 1 d . U . . .
O24_4 O -0.2582(9) 0.5680(6) 0.8528(7) 0.126(5) Uani 1 1 d . U . . .
C25_4 C 0.1762(6) 0.5272(9) 0.7381(9) 0.073(3) Uani 1 1 d . U . . .
F26_4 F 0.2540(4) 0.5342(5) 0.7218(5) 0.082(2) Uani 1 1 d . U . . .
F27_4 F 0.1700(4) 0.5254(6) 0.6668(4) 0.088(2) Uani 1 1 d . U . . .
F28_4 F 0.1556(5) 0.6019(5) 0.7340(7) 0.113(3) Uani 1 1 d . U . . .
S29_4 S 0.12471(16) 0.45083(18) 0.82099(17) 0.0521(7) Uani 1 1 d . U . . .
O30_4 O 0.1551(5) 0.3794(5) 0.8115(5) 0.0608(19) Uani 1 1 d . U . . .
O31_4 O 0.0435(4) 0.4554(5) 0.8236(5) 0.063(2) Uani 1 1 d . U . . .
O32_4 O 0.1398(5) 0.4639(5) 0.8863(5) 0.066(2) Uani 1 1 d . U . . .
C33_4 C 0.7163(6) 0.0366(6) 1.0768(7) 0.051(2) Uani 1 1 d . U . . .
F34_4 F 0.6616(5) 0.0862(5) 1.0807(4) 0.080(2) Uani 1 1 d . U . . .
F35_4 F 0.7792(5) 0.0688(4) 1.0807(5) 0.080(2) Uani 1 1 d . U . . .
F36_4 F 0.6918(4) -0.0316(4) 1.1410(4) 0.0713(18) Uani 1 1 d . U . . .
S37_4 S 0.73839(15) 0.02227(16) 0.98247(15) 0.0470(6) Uani 1 1 d . U . . .
O38_4 O 0.7970(5) -0.0317(6) 0.9898(6) 0.086(3) Uani 1 1 d . U . . .
O39_4 O 0.6667(5) -0.0146(4) 0.9900(4) 0.0577(19) Uani 1 1 d . U . . .
O40_4 O 0.7631(5) 0.1019(5) 0.9200(5) 0.070(2) Uani 1 1 d . U . . .
C41_4 C 0.6975(15) -0.0523(10) 0.3959(9) 0.115(6) Uani 1 1 d . U . . .
F42_4 F 0.7322(10) -0.0373(6) 0.3233(6) 0.195(8) Uani 1 1 d . U . . .
F43_4 F 0.6206(9) -0.0970(8) 0.4223(7) 0.149(4) Uani 1 1 d . U . . .
F44_4 F 0.6840(8) 0.0135(5) 0.4062(5) 0.133(5) Uani 1 1 d . U . . .
S45_4 S 0.7495(3) -0.1156(2) 0.4641(3) 0.1028(16) Uani 1 1 d . U . . .
O46_4 O 0.7701(10) -0.1814(6) 0.4460(6) 0.146(6) Uani 1 1 d . U . . .
O47_4 O 0.8171(10) -0.0518(11) 0.4281(13) 0.201(9) Uani 1 1 d . U . . .
O48_4 O 0.6981(6) -0.1326(5) 0.5395(6) 0.087(3) Uani 1 1 d . U . . .
C1_5 C 1.1489(9) 1.0948(10) 0.4951(11) 0.110(6) Uani 1 1 d . U . . .
H1A_5 H 1.181449 1.056017 0.480463 0.164 Uiso 1 1 calc R U . . .
H1B_5 H 1.097032 1.068197 0.529256 0.164 Uiso 1 1 calc R U . . .
H1C_5 H 1.171775 1.115844 0.524981 0.164 Uiso 1 1 calc R U . . .
C2_5 C 1.1437(10) 1.1636(9) 0.4189(10) 0.085(4) Uani 1 1 d . U . . .
N3_5 N 1.1331(9) 1.2185(8) 0.3684(9) 0.106(4) Uani 1 1 d . U . . .
C4_5 C 0.9634(9) 0.3940(8) 0.4886(9) 0.084(4) Uani 1 1 d . U . . .
H4A_5 H 0.968715 0.336245 0.505447 0.126 Uiso 1 1 calc R U . . .
H4B_5 H 0.940658 0.405188 0.536696 0.126 Uiso 1 1 calc R U . . .
H4C_5 H 1.014530 0.424305 0.458271 0.126 Uiso 1 1 calc R U . . .
C5_5 C 0.9152(8) 0.4171(7) 0.4390(8) 0.068(3) Uani 1 1 d . U . . .
N6_5 N 0.8766(8) 0.4279(6) 0.4090(8) 0.085(3) Uani 1 1 d D U . . .
C7_5 C 0.6556(13) 0.7642(10) 0.3524(12) 0.126(7) Uani 1 1 d . U . . .
H7A_5 H 0.691470 0.812992 0.318421 0.189 Uiso 1 1 calc R U . . .
H7AB_5 H 0.639280 0.757938 0.408915 0.189 Uiso 1 1 calc R U . . .
H7AC_5 H 0.610145 0.768473 0.333848 0.189 Uiso 1 1 calc R U . . .
C8_5 C 0.6914(10) 0.6990(8) 0.3470(8) 0.076(4) Uani 1 1 d . U . . .
N9_5 N 0.7105(7) 0.6465(8) 0.3492(6) 0.084(4) Uani 1 1 d D U . . .
C11_5 C 0.5107(6) 0.5634(7) 0.4437(6) 0.056(3) Uani 1 1 d . U . . .
H11A_5 H 0.536989 0.606357 0.390621 0.067 Uiso 1 1 calc R U . . .
H11B_5 H 0.501921 0.584057 0.485720 0.067 Uiso 1 1 calc R U . . .
H11C_5 H 0.460890 0.544483 0.443549 0.067 Uiso 1 1 calc R U . . .
C12_5 C 0.5576(6) 0.4981(6) 0.4600(5) 0.044(2) Uani 1 1 d . U . . .
N13_5 N 0.5958(6) 0.4511(6) 0.4692(5) 0.057(2) Uani 1 1 d D U . . .
C14_5 C 0.8142(10) 0.3201(11) 0.7493(11) 0.103(5) Uani 1 1 d . U . . .
H14A_5 H 0.869408 0.338878 0.728470 0.154 Uiso 1 1 calc R U . . .
H14B_5 H 0.806724 0.262541 0.784665 0.154 Uiso 1 1 calc R U . . .
H14C_5 H 0.785989 0.349965 0.780285 0.154 Uiso 1 1 calc R U . . .
C15_5 C 0.7861(9) 0.3330(8) 0.6842(9) 0.072(4) Uani 1 1 d . U . . .
N16_5 N 0.7732(7) 0.3457(6) 0.6324(8) 0.087(4) Uani 1 1 d D U . . .
C17_5 C 1.1977(14) 0.9414(18) 0.3490(18) 0.174(10) Uani 1 1 d D U . . .
H17A_5 H 1.198045 0.953646 0.293586 0.209 Uiso 1 1 calc R U . . .
H17B_5 H 1.196884 0.883156 0.378372 0.209 Uiso 1 1 calc R U . . .
H17C_5 H 1.244278 0.968577 0.347336 0.209 Uiso 1 1 calc R U . . .
N19_5 N 1.0790(11) 1.0013(11) 0.4247(11) 0.135(6) Uani 1 1 d D U . . .
C18_5 C 1.1241(16) 0.9716(16) 0.3934(17) 0.147(8) Uani 1 1 d . U . . .
C20_5 C 0.5185(11) 0.6238(9) -0.0723(9) 0.100(5) Uani 1 1 d . U . . .
H20A_5 H 0.494007 0.666742 -0.105626 0.151 Uiso 1 1 calc R U . . .
H20B_5 H 0.478586 0.581666 -0.029462 0.151 Uiso 1 1 calc R U . . .
H20C_5 H 0.554060 0.600796 -0.106339 0.151 Uiso 1 1 calc R U . . .
C21_5 C 0.5631(8) 0.6581(9) -0.0342(8) 0.074(4) Uani 1 1 d . U . . .
N22_5 N 0.5863(6) 0.6858(6) -0.0052(6) 0.066(3) Uani 1 1 d . U . . .
C25_5 C 0.3718(14) 0.1349(12) 0.3157(13) 0.135(7) Uani 1 1 d . U . . .
H25A_5 H 0.389756 0.127422 0.265027 0.202 Uiso 1 1 calc R U . . .
H25B_5 H 0.316382 0.117305 0.341406 0.202 Uiso 1 1 calc R U . . .
H25C_5 H 0.400258 0.103056 0.352326 0.202 Uiso 1 1 calc R U . . .
C26_5 C 0.3859(7) 0.2245(9) 0.2973(7) 0.069(3) Uani 1 1 d . U . . .
N27_5 N 0.3991(7) 0.2872(8) 0.2888(7) 0.077(3) Uani 1 1 d . U . . .
O23_6 O 0.6321(4) 0.2996(4) 0.5855(4) 0.0404(16) Uani 1 1 d D . . . .
O24_6 O 0.8424(4) 0.5624(4) 0.2655(4) 0.0450(17) Uani 1 1 d D . . . .


_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 O15_1 2.482(6) . ?
La1 O15_3 2.497(6) . ?
La1 O15_2 2.521(6) . ?
La1 O23_6 2.566(7) . ?
La1 N16_3 2.688(7) . ?
La1 N22_1 2.707(6) . ?
La1 N16_1 2.726(7) . ?
La1 N16_2 2.741(6) . ?
La1 N22_2 2.746(6) . ?
La1 N22_3 2.788(7) . ?
La2 O57_3 2.497(6) . ?
La2 O57_1 2.525(6) . ?
La2 O57_2 2.522(6) . ?
La2 O24_6 2.567(7) . ?
La2 N50_3 2.689(6) . ?
La2 N50_1 2.722(6) . ?
La2 N50_2 2.725(7) . ?
La2 N45_2 2.733(7) . ?
La2 N45_1 2.761(6) . ?
La2 N45_3 2.774(6) . ?
C1_1 C10_1 1.367(15) . ?
C1_1 C2_1 1.412(16) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.411(19) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.38(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C9_1 1.406(16) . ?
C4_1 C5_1 1.42(2) . ?
C5_1 C6_1 1.32(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.34(2) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.385(16) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.385(17) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.438(14) . ?
C10_1 C11_1 1.519(14) . ?
C11_1 N13_1 1.465(10) . ?
C11_1 C12_1 1.555(14) . ?
C11_1 H11_1 1.0000 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
N13_1 C14_1 1.315(10) . ?
N13_1 H13_1 0.8800 . ?
C14_1 O15_1 1.250(9) . ?
C14_1 C17_1 1.491(10) . ?
N16_1 C21_1 1.323(10) . ?
N16_1 C17_1 1.355(10) . ?
C17_1 C18_1 1.387(11) . ?
C18_1 C19_1 1.377(11) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.381(11) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.403(10) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C26_1 1.472(10) . ?
N22_1 N23_1 1.317(8) . ?
N22_1 C26_1 1.352(9) . ?
N23_1 N24_1 1.337(8) . ?
N24_1 C25_1 1.348(10) . ?
N24_1 C27_1 1.453(9) . ?
C25_1 C26_1 1.365(10) . ?
C25_1 H25_1 0.9500 . ?
C27_1 C28_1 1.388(12) . ?
C27_1 C32_1 1.391(11) . ?
C28_1 C29_1 1.376(12) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.391(15) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.361(14) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.420(12) . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.476(12) . ?
C33_1 C38_1 1.395(12) . ?
C33_1 C34_1 1.397(11) . ?
C34_1 C35_1 1.400(12) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.414(11) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C37_1 1.382(11) . ?
C36_1 C39_1 1.480(11) . ?
C37_1 C38_1 1.392(12) . ?
C37_1 H37_1 0.9500 . ?
C38_1 H38_1 0.9500 . ?
C39_1 C44_1 1.402(12) . ?
C39_1 C40_1 1.410(12) . ?
C40_1 C41_1 1.404(13) . ?
C40_1 H40_1 0.9500 . ?
C41_1 C42_1 1.360(13) . ?
C41_1 H41_1 0.9500 . ?
C42_1 C43_1 1.402(12) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.378(12) . ?
C43_1 H43_1 0.9500 . ?
C44_1 N47_1 1.451(10) . ?
N45_1 N46_1 1.323(9) . ?
N45_1 C49_1 1.363(9) . ?
N46_1 N47_1 1.339(9) . ?
N47_1 C48_1 1.366(10) . ?
C48_1 C49_1 1.355(10) . ?
C48_1 H48_1 0.9500 . ?
C49_1 C51_1 1.456(10) . ?
N50_1 C51_1 1.331(10) . ?
N50_1 C55_1 1.332(10) . ?
C51_1 C52_1 1.413(10) . ?
C52_1 C53_1 1.338(13) . ?
C52_1 H52_1 0.9500 . ?
C53_1 C54_1 1.393(12) . ?
C53_1 H53_1 0.9500 . ?
C54_1 C55_1 1.391(11) . ?
C54_1 H54_1 0.9500 . ?
C55_1 C56_1 1.508(11) . ?
C56_1 O57_1 1.206(10) . ?
C56_1 N58_1 1.338(11) . ?
N58_1 C59_1 1.467(11) . ?
N58_1 H58_1 0.8800 . ?
C59_1 C61_1 1.508(14) . ?
C59_1 C60_1 1.540(14) . ?
C59_1 H59_1 1.0000 . ?
C60_1 H60A_1 0.9800 . ?
C60_1 H60B_1 0.9800 . ?
C60_1 H60C_1 0.9800 . ?
C61_1 C62_1 1.348(13) . ?
C61_1 C70_1 1.430(13) . ?
C62_1 C63_1 1.403(14) . ?
C62_1 H62_1 0.9500 . ?
C63_1 C64_1 1.384(16) . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.404(17) . ?
C64_1 H64_1 0.9500 . ?
C65_1 C66_1 1.434(16) . ?
C65_1 C70_1 1.430(16) . ?
C66_1 C67_1 1.37(2) . ?
C66_1 H66A_1 0.9500 . ?
C67_1 C68_1 1.36(2) . ?
C67_1 H67_1 0.9500 . ?
C68_1 C69_1 1.356(17) . ?
C68_1 H68_1 0.9500 . ?
C69_1 C70_1 1.419(16) . ?
C69_1 H69_1 0.9500 . ?
C1_2 C10_2 1.372(12) . ?
C1_2 C2_2 1.398(14) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.361(14) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.431(13) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C9_2 1.403(11) . ?
C4_2 C5_2 1.436(13) . ?
C5_2 C6_2 1.323(14) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.395(13) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.377(12) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.426(12) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.451(11) . ?
C10_2 C11_2 1.524(12) . ?
C11_2 N13_2 1.478(10) . ?
C11_2 C12_2 1.524(13) . ?
C11_2 H11_2 1.0000 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
N13_2 C14_2 1.325(10) . ?
N13_2 H13_2 0.8800 . ?
C14_2 O15_2 1.220(9) . ?
C14_2 C17_2 1.559(11) . ?
N16_2 C17_2 1.315(10) . ?
N16_2 C21_2 1.338(10) . ?
C17_2 C18_2 1.363(11) . ?
C18_2 C19_2 1.389(12) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.343(13) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.394(12) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C26_2 1.466(11) . ?
N22_2 N23_2 1.314(10) . ?
N22_2 C26_2 1.362(10) . ?
N23_2 N24_2 1.360(10) . ?
N24_2 C25_2 1.338(10) . ?
N24_2 C27_2 1.443(10) . ?
C25_2 C26_2 1.368(11) . ?
C25_2 H25_2 0.9500 . ?
C27_2 C32_2 1.363(14) . ?
C27_2 C28_2 1.398(13) . ?
C28_2 C29_2 1.353(13) . ?
C28_2 H28_2 0.9500 . ?
C29_2 C30_2 1.344(16) . ?
C29_2 H29_2 0.9500 . ?
C30_2 C31_2 1.361(15) . ?
C30_2 H30_2 0.9500 . ?
C31_2 C32_2 1.430(13) . ?
C31_2 H31_2 0.9500 . ?
C32_2 C33_2 1.501(14) . ?
C33_2 C34_2 1.380(13) . ?
C33_2 C38_2 1.399(12) . ?
C34_2 C35_2 1.386(14) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.414(14) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C37_2 1.408(13) . ?
C36_2 C39_2 1.451(15) . ?
C37_2 C38_2 1.368(14) . ?
C37_2 H37_2 0.9500 . ?
C38_2 H38_2 0.9500 . ?
C39_2 C40_2 1.406(14) . ?
C39_2 C44_2 1.421(15) . ?
C40_2 C41_2 1.336(17) . ?
C40_2 H40_2 0.9500 . ?
C41_2 C42_2 1.397(19) . ?
C41_2 H41_2 0.9500 . ?
C42_2 C43_2 1.410(16) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.378(14) . ?
C43_2 H43_2 0.9500 . ?
C44_2 N47_2 1.457(11) . ?
N45_2 N46_2 1.320(10) . ?
N45_2 C49_2 1.351(10) . ?
N46_2 N47_2 1.365(10) . ?
N47_2 C48_2 1.326(11) . ?
C48_2 C49_2 1.355(12) . ?
C48_2 H48_2 0.9500 . ?
C49_2 C51_2 1.475(11) . ?
N50_2 C55_2 1.328(11) . ?
N50_2 C51_2 1.375(11) . ?
C51_2 C52_2 1.382(11) . ?
C52_2 C53_2 1.390(13) . ?
C52_2 H52_2 0.9500 . ?
C53_2 C54_2 1.381(13) . ?
C53_2 H53_2 0.9500 . ?
C54_2 C55_2 1.378(11) . ?
C54_2 H54_2 0.9500 . ?
C55_2 C56_2 1.495(11) . ?
C56_2 O57_2 1.245(9) . ?
C56_2 N58_2 1.336(10) . ?
N58_2 C59_2 1.478(11) . ?
N58_2 H58_2 0.8800 . ?
C59_2 C60_2 1.531(13) . ?
C59_2 C61_2 1.548(10) . ?
C59_2 H59_2 1.0000 . ?
C60_2 H60A_2 0.9800 . ?
C60_2 H60B_2 0.9800 . ?
C60_2 H60C_2 0.9800 . ?
C61_2 C62_2 1.3900 . ?
C61_2 C66_2 1.3900 . ?
C62_2 C63_2 1.3900 . ?
C62_2 H62_2 0.9500 . ?
C63_2 C64_2 1.3900 . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.3900 . ?
C64_2 H64_2 0.9500 . ?
C65_2 C66_2 1.3900 . ?
C65_2 C70_2 1.3900 . ?
C66_2 C67_2 1.3900 . ?
C67_2 C68_2 1.3900 . ?
C67_2 H67_2 0.9500 . ?
C68_2 C69_2 1.3900 . ?
C68_2 H68_2 0.9500 . ?
C69_2 C70_2 1.3900 . ?
C69_2 H69_2 0.9500 . ?
C70_2 H70_2 0.9500 . ?
C1_3 C10_3 1.341(12) . ?
C1_3 C2_3 1.411(13) . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.363(14) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.415(13) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.424(13) . ?
C4_3 C9_3 1.428(12) . ?
C5_3 C6_3 1.338(15) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.409(14) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.362(13) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.421(12) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.440(11) . ?
C10_3 C11_3 1.529(12) . ?
C11_3 N13_3 1.476(10) . ?
C11_3 C12_3 1.512(11) . ?
C11_3 H11_3 1.0000 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
N13_3 C14_3 1.341(10) . ?
N13_3 H13_3 0.8800 . ?
C14_3 O15_3 1.261(9) . ?
C14_3 C17_3 1.491(11) . ?
N16_3 C17_3 1.330(10) . ?
N16_3 C21_3 1.340(10) . ?
C17_3 C18_3 1.369(11) . ?
C18_3 C19_3 1.391(13) . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.403(13) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.373(12) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C26_3 1.463(11) . ?
N22_3 N23_3 1.296(9) . ?
N22_3 C26_3 1.374(9) . ?
N23_3 N24_3 1.357(9) . ?
N24_3 C25_3 1.341(10) . ?
N24_3 C27_3 1.456(10) . ?
C25_3 C26_3 1.374(11) . ?
C25_3 H25_3 0.9500 . ?
C27_3 C28_3 1.381(12) . ?
C27_3 C32_3 1.405(12) . ?
C28_3 C29_3 1.394(13) . ?
C28_3 H28_3 0.9500 . ?
C29_3 C30_3 1.394(14) . ?
C29_3 H29_3 0.9500 . ?
C30_3 C31_3 1.373(13) . ?
C30_3 H30_3 0.9500 . ?
C31_3 C32_3 1.398(11) . ?
C31_3 H31_3 0.9500 . ?
C32_3 C33_3 1.478(11) . ?
C33_3 C38_3 1.392(11) . ?
C33_3 C34_3 1.398(11) . ?
C34_3 C35_3 1.357(12) . ?
C34_3 H34_3 0.9500 . ?
C35_3 C36_3 1.404(11) . ?
C35_3 H35_3 0.9500 . ?
C36_3 C37_3 1.380(11) . ?
C36_3 C39_3 1.502(11) . ?
C37_3 C38_3 1.376(11) . ?
C37_3 H37_3 0.9500 . ?
C38_3 H38_3 0.9500 . ?
C39_3 C44_3 1.377(11) . ?
C39_3 C40_3 1.381(10) . ?
C40_3 C41_3 1.403(12) . ?
C40_3 H40_3 0.9500 . ?
C41_3 C42_3 1.400(12) . ?
C41_3 H41_3 0.9500 . ?
C42_3 C43_3 1.389(11) . ?
C42_3 H42_3 0.9500 . ?
C43_3 C44_3 1.385(12) . ?
C43_3 H43_3 0.9500 . ?
C44_3 N47_3 1.444(9) . ?
N45_3 N46_3 1.308(8) . ?
N45_3 C49_3 1.386(10) . ?
N46_3 N47_3 1.353(9) . ?
N47_3 C48_3 1.367(10) . ?
C48_3 C49_3 1.365(10) . ?
C48_3 H48_3 0.9500 . ?
C49_3 C51_3 1.482(10) . ?
N50_3 C55_3 1.341(10) . ?
N50_3 C51_3 1.355(9) . ?
C51_3 C52_3 1.359(12) . ?
C52_3 C53_3 1.375(13) . ?
C52_3 H52_3 0.9500 . ?
C53_3 C54_3 1.387(12) . ?
C53_3 H53_3 0.9500 . ?
C54_3 C55_3 1.385(12) . ?
C54_3 H54_3 0.9500 . ?
C55_3 C56_3 1.488(10) . ?
C56_3 O57_3 1.265(9) . ?
C56_3 N58_3 1.310(9) . ?
N58_3 C59_3 1.490(10) . ?
N58_3 H58_3 0.8800 . ?
C59_3 C60_3 1.506(12) . ?
C59_3 C61_3 1.528(12) . ?
C59_3 H59_3 1.0000 . ?
C60_3 H60A_3 0.9800 . ?
C60_3 H60B_3 0.9800 . ?
C60_3 H60C_3 0.9800 . ?
C61_3 C62_3 1.393(12) . ?
C61_3 C70_3 1.408(12) . ?
C62_3 C63_3 1.389(12) . ?
C62_3 H62_3 0.9500 . ?
C63_3 C64_3 1.396(15) . ?
C63_3 H63_3 0.9500 . ?
C64_3 C65_3 1.406(15) . ?
C64_3 H64_3 0.9500 . ?
C65_3 C66_3 1.426(14) . ?
C65_3 C70_3 1.439(13) . ?
C66_3 C67_3 1.357(17) . ?
C66_3 H66_3 0.9500 . ?
C67_3 C68_3 1.376(17) . ?
C67_3 H67_3 0.9500 . ?
C68_3 C69_3 1.377(14) . ?
C68_3 H68_3 0.9500 . ?
C69_3 C70_3 1.412(13) . ?
C69_3 H69_3 0.9500 . ?
C1_4 F2_4 1.302(13) . ?
C1_4 F4_4 1.333(15) . ?
C1_4 F3_4 1.350(15) . ?
C1_4 S5_4 1.805(12) . ?
S5_4 O6_4 1.431(7) . ?
S5_4 O8_4 1.434(6) . ?
S5_4 O7_4 1.436(7) . ?
C9_4 F10_4 1.28(2) . ?
C9_4 F11_4 1.34(2) . ?
C9_4 F12_4 1.34(2) . ?
C9_4 S13_4 1.791(18) . ?
S13_4 O16_4 1.409(9) . ?
S13_4 O14_4 1.419(8) . ?
S13_4 O15_4 1.430(7) . ?
C17_4 F18_4 1.310(14) . ?
C17_4 F20_4 1.331(16) . ?
C17_4 F19_4 1.386(15) . ?
C17_4 S21_4 1.739(13) . ?
S21_4 O24_4 1.364(10) . ?
S21_4 O22_4 1.362(11) . ?
S21_4 O23_4 1.416(9) . ?
C25_4 F26_4 1.357(12) . ?
C25_4 F28_4 1.379(14) . ?
C25_4 F27_4 1.400(14) . ?
C25_4 S29_4 1.655(16) . ?
S29_4 O32_4 1.450(7) . ?
S29_4 O30_4 1.454(7) . ?
S29_4 O31_4 1.465(7) . ?
C33_4 F36_4 1.313(12) . ?
C33_4 F34_4 1.328(11) . ?
C33_4 F35_4 1.337(12) . ?
C33_4 S37_4 1.832(10) . ?
S37_4 O38_4 1.428(7) . ?
S37_4 O39_4 1.429(8) . ?
S37_4 O40_4 1.435(8) . ?
C41_4 F42_4 1.248(17) . ?
C41_4 F44_4 1.294(17) . ?
C41_4 F43_4 1.48(3) . ?
C41_4 S45_4 1.834(19) . ?
S45_4 O48_4 1.370(9) . ?
S45_4 O46_4 1.386(10) . ?
S45_4 O47_4 1.512(17) . ?
C1_5 C2_5 1.51(2) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C2_5 N3_5 1.134(18) . ?
C4_5 C5_5 1.407(16) . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C5_5 N6_5 0.999(15) . ?
C7_5 C8_5 1.36(2) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7AB_5 0.9800 . ?
C7_5 H7AC_5 0.9800 . ?
C8_5 N9_5 0.998(16) . ?
C11_5 C12_5 1.427(14) . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C12_5 N13_5 1.079(12) . ?
C14_5 C15_5 1.404(18) . ?
C14_5 H14A_5 0.9800 . ?
C14_5 H14B_5 0.9800 . ?
C14_5 H14C_5 0.9800 . ?
C15_5 N16_5 1.010(15) . ?
C17_5 C18_5 1.57(3) . ?
C17_5 H17A_5 0.9800 . ?
C17_5 H17B_5 0.9800 . ?
C17_5 H17C_5 0.9800 . ?
N19_5 C18_5 1.12(3) . ?
C20_5 C21_5 1.52(2) . ?
C20_5 H20A_5 0.9800 . ?
C20_5 H20B_5 0.9800 . ?
C20_5 H20C_5 0.9800 . ?
C21_5 N22_5 1.051(16) . ?
C25_5 C26_5 1.54(2) . ?
C25_5 H25A_5 0.9800 . ?
C25_5 H25B_5 0.9800 . ?
C25_5 H25C_5 0.9800 . ?
C26_5 N27_5 1.112(16) . ?

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
O15_1 La1 O15_3 76.4(2) . . ?
O15_1 La1 O15_2 71.78(19) . . ?
O15_3 La1 O15_2 77.35(19) . . ?
O15_1 La1 O23_6 134.3(2) . . ?
O15_3 La1 O23_6 129.0(2) . . ?
O15_2 La1 O23_6 142.2(2) . . ?
O15_1 La1 N16_3 73.1(2) . . ?
O15_3 La1 N16_3 61.6(2) . . ?
O15_2 La1 N16_3 130.8(2) . . ?
O23_6 La1 N16_3 86.9(2) . . ?
O15_1 La1 N22_1 119.71(18) . . ?
O15_3 La1 N22_1 141.55(19) . . ?
O15_2 La1 N22_1 75.9(2) . . ?
O23_6 La1 N22_1 67.1(2) . . ?
N16_3 La1 N22_1 152.9(2) . . ?
O15_1 La1 N16_1 61.07(19) . . ?
O15_3 La1 N16_1 130.7(2) . . ?
O15_2 La1 N16_1 67.1(2) . . ?
O23_6 La1 N16_1 99.4(2) . . ?
N16_3 La1 N16_1 121.1(2) . . ?
N22_1 La1 N16_1 59.77(19) . . ?
O15_1 La1 N16_2 127.5(2) . . ?
O15_3 La1 N16_2 74.43(18) . . ?
O15_2 La1 N16_2 59.88(18) . . ?
O23_6 La1 N16_2 97.8(2) . . ?
N16_3 La1 N16_2 125.19(19) . . ?
N22_1 La1 N16_2 68.37(18) . . ?
N16_1 La1 N16_2 111.97(19) . . ?
O15_1 La1 N22_2 141.48(18) . . ?
O15_3 La1 N22_2 69.57(19) . . ?
O15_2 La1 N22_2 116.02(19) . . ?
O23_6 La1 N22_2 63.9(2) . . ?
N16_3 La1 N22_2 75.2(2) . . ?
N22_1 La1 N22_2 98.37(18) . . ?
N16_1 La1 N22_2 157.38(19) . . ?
N16_2 La1 N22_2 59.22(19) . . ?
O15_1 La1 N22_3 66.6(2) . . ?
O15_3 La1 N22_3 117.38(19) . . ?
O15_2 La1 N22_3 129.50(19) . . ?
O23_6 La1 N22_3 67.7(2) . . ?
N16_3 La1 N22_3 60.3(2) . . ?
N22_1 La1 N22_3 100.96(19) . . ?
N16_1 La1 N22_3 68.4(2) . . ?
N16_2 La1 N22_3 164.95(18) . . ?
N22_2 La1 N22_3 114.30(19) . . ?
O57_3 La2 O57_1 74.41(19) . . ?
O57_3 La2 O57_2 77.76(19) . . ?
O57_1 La2 O57_2 74.82(19) . . ?
O57_3 La2 O24_6 131.0(2) . . ?
O57_1 La2 O24_6 139.6(2) . . ?
O57_2 La2 O24_6 134.1(2) . . ?
O57_3 La2 N50_3 61.25(19) . . ?
O57_1 La2 N50_3 130.6(2) . . ?
O57_2 La2 N50_3 75.6(2) . . ?
O24_6 La2 N50_3 88.5(2) . . ?
O57_3 La2 N50_1 73.14(19) . . ?
O57_1 La2 N50_1 59.94(19) . . ?
O57_2 La2 N50_1 131.0(2) . . ?
O24_6 La2 N50_1 94.3(2) . . ?
N50_3 La2 N50_1 120.07(18) . . ?
O57_3 La2 N50_2 130.1(2) . . ?
O57_1 La2 N50_2 69.7(2) . . ?
O57_2 La2 N50_2 60.3(2) . . ?
O24_6 La2 N50_2 98.5(2) . . ?
N50_3 La2 N50_2 124.42(19) . . ?
N50_1 La2 N50_2 114.3(2) . . ?
O57_3 La2 N45_2 138.79(19) . . ?
O57_1 La2 N45_2 75.1(2) . . ?
O57_2 La2 N45_2 119.4(2) . . ?
O24_6 La2 N45_2 65.9(2) . . ?
N50_3 La2 N45_2 154.2(2) . . ?
N50_1 La2 N45_2 67.8(2) . . ?
N50_2 La2 N45_2 60.3(2) . . ?
O57_3 La2 N45_1 70.03(19) . . ?
O57_1 La2 N45_1 115.68(18) . . ?
O57_2 La2 N45_1 140.70(19) . . ?
O24_6 La2 N45_1 63.3(2) . . ?
N50_3 La2 N45_1 69.53(19) . . ?
N50_1 La2 N45_1 59.29(18) . . ?
N50_2 La2 N45_1 158.3(2) . . ?
N45_2 La2 N45_1 99.7(2) . . ?
O57_3 La2 N45_3 116.73(19) . . ?
O57_1 La2 N45_3 135.05(19) . . ?
O57_2 La2 N45_3 66.5(2) . . ?
O24_6 La2 N45_3 68.1(2) . . ?
N50_3 La2 N45_3 60.27(18) . . ?
N50_1 La2 N45_3 162.4(2) . . ?
N50_2 La2 N45_3 71.6(2) . . ?
N45_2 La2 N45_3 104.4(2) . . ?
N45_1 La2 N45_3 108.76(19) . . ?
C10_1 C1_1 C2_1 120.8(11) . . ?
C10_1 C1_1 H1_1 119.6 . . ?
C2_1 C1_1 H1_1 119.6 . . ?
C3_1 C2_1 C1_1 119.4(12) . . ?
C3_1 C2_1 H2_1 120.3 . . ?
C1_1 C2_1 H2_1 120.3 . . ?
C4_1 C3_1 C2_1 120.6(12) . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C3_1 C4_1 C9_1 119.8(12) . . ?
C3_1 C4_1 C5_1 120.4(13) . . ?
C9_1 C4_1 C5_1 119.7(14) . . ?
C6_1 C5_1 C4_1 120.1(14) . . ?
C6_1 C5_1 H5_1 119.9 . . ?
C4_1 C5_1 H5_1 119.9 . . ?
C5_1 C6_1 C7_1 121.8(15) . . ?
C5_1 C6_1 H6_1 119.1 . . ?
C7_1 C6_1 H6_1 119.1 . . ?
C6_1 C7_1 C8_1 120.2(16) . . ?
C6_1 C7_1 H7_1 119.9 . . ?
C8_1 C7_1 H7_1 119.9 . . ?
C9_1 C8_1 C7_1 121.2(13) . . ?
C9_1 C8_1 H8_1 119.4 . . ?
C7_1 C8_1 H8_1 119.4 . . ?
C8_1 C9_1 C4_1 116.9(11) . . ?
C8_1 C9_1 C10_1 123.2(11) . . ?
C4_1 C9_1 C10_1 119.9(11) . . ?
C1_1 C10_1 C9_1 119.3(10) . . ?
C1_1 C10_1 C11_1 121.0(9) . . ?
C9_1 C10_1 C11_1 119.7(9) . . ?
N13_1 C11_1 C10_1 112.0(8) . . ?
N13_1 C11_1 C12_1 109.0(8) . . ?
C10_1 C11_1 C12_1 109.4(8) . . ?
N13_1 C11_1 H11_1 108.8 . . ?
C10_1 C11_1 H11_1 108.8 . . ?
C12_1 C11_1 H11_1 108.8 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C14_1 N13_1 C11_1 120.4(7) . . ?
C14_1 N13_1 H13_1 119.8 . . ?
C11_1 N13_1 H13_1 119.8 . . ?
O15_1 C14_1 N13_1 121.2(7) . . ?
O15_1 C14_1 C17_1 119.3(7) . . ?
N13_1 C14_1 C17_1 119.5(7) . . ?
C14_1 O15_1 La1 127.2(5) . . ?
C21_1 N16_1 C17_1 119.4(7) . . ?
C21_1 N16_1 La1 123.1(5) . . ?
C17_1 N16_1 La1 117.4(5) . . ?
N16_1 C17_1 C18_1 120.8(7) . . ?
N16_1 C17_1 C14_1 113.8(6) . . ?
C18_1 C17_1 C14_1 125.4(7) . . ?
C19_1 C18_1 C17_1 119.6(7) . . ?
C19_1 C18_1 H18_1 120.2 . . ?
C17_1 C18_1 H18_1 120.2 . . ?
C18_1 C19_1 C20_1 119.8(7) . . ?
C18_1 C19_1 H19_1 120.1 . . ?
C20_1 C19_1 H19_1 120.1 . . ?
C19_1 C20_1 C21_1 117.6(7) . . ?
C19_1 C20_1 H20_1 121.2 . . ?
C21_1 C20_1 H20_1 121.2 . . ?
N16_1 C21_1 C20_1 122.6(7) . . ?
N16_1 C21_1 C26_1 116.1(7) . . ?
C20_1 C21_1 C26_1 121.4(7) . . ?
N23_1 N22_1 C26_1 110.0(6) . . ?
N23_1 N22_1 La1 128.4(4) . . ?
C26_1 N22_1 La1 121.5(5) . . ?
N22_1 N23_1 N24_1 105.5(6) . . ?
N23_1 N24_1 C25_1 112.2(6) . . ?
N23_1 N24_1 C27_1 118.9(6) . . ?
C25_1 N24_1 C27_1 128.7(6) . . ?
N24_1 C25_1 C26_1 104.1(6) . . ?
N24_1 C25_1 H25_1 128.0 . . ?
C26_1 C25_1 H25_1 128.0 . . ?
N22_1 C26_1 C25_1 108.1(6) . . ?
N22_1 C26_1 C21_1 118.8(6) . . ?
C25_1 C26_1 C21_1 133.0(7) . . ?
C28_1 C27_1 C32_1 122.4(7) . . ?
C28_1 C27_1 N24_1 118.0(7) . . ?
C32_1 C27_1 N24_1 119.4(7) . . ?
C29_1 C28_1 C27_1 120.5(8) . . ?
C29_1 C28_1 H28_1 119.7 . . ?
C27_1 C28_1 H28_1 119.7 . . ?
C28_1 C29_1 C30_1 118.5(9) . . ?
C28_1 C29_1 H29_1 120.8 . . ?
C30_1 C29_1 H29_1 120.8 . . ?
C31_1 C30_1 C29_1 121.1(8) . . ?
C31_1 C30_1 H30_1 119.5 . . ?
C29_1 C30_1 H30_1 119.5 . . ?
C30_1 C31_1 C32_1 122.0(9) . . ?
C30_1 C31_1 H31_1 119.0 . . ?
C32_1 C31_1 H31_1 119.0 . . ?
C27_1 C32_1 C31_1 115.5(8) . . ?
C27_1 C32_1 C33_1 124.0(7) . . ?
C31_1 C32_1 C33_1 120.4(7) . . ?
C38_1 C33_1 C34_1 118.9(7) . . ?
C38_1 C33_1 C32_1 122.6(7) . . ?
C34_1 C33_1 C32_1 118.5(7) . . ?
C33_1 C34_1 C35_1 120.6(7) . . ?
C33_1 C34_1 H34_1 119.7 . . ?
C35_1 C34_1 H34_1 119.7 . . ?
C34_1 C35_1 C36_1 120.2(7) . . ?
C34_1 C35_1 H35_1 119.9 . . ?
C36_1 C35_1 H35_1 119.9 . . ?
C37_1 C36_1 C35_1 118.3(7) . . ?
C37_1 C36_1 C39_1 123.0(7) . . ?
C35_1 C36_1 C39_1 118.7(7) . . ?
C36_1 C37_1 C38_1 121.6(8) . . ?
C36_1 C37_1 H37_1 119.2 . . ?
C38_1 C37_1 H37_1 119.2 . . ?
C37_1 C38_1 C33_1 120.4(7) . . ?
C37_1 C38_1 H38_1 119.8 . . ?
C33_1 C38_1 H38_1 119.8 . . ?
C44_1 C39_1 C40_1 116.4(8) . . ?
C44_1 C39_1 C36_1 123.7(7) . . ?
C40_1 C39_1 C36_1 119.9(8) . . ?
C41_1 C40_1 C39_1 119.3(9) . . ?
C41_1 C40_1 H40_1 120.3 . . ?
C39_1 C40_1 H40_1 120.3 . . ?
C42_1 C41_1 C40_1 122.8(8) . . ?
C42_1 C41_1 H41_1 118.6 . . ?
C40_1 C41_1 H41_1 118.6 . . ?
C41_1 C42_1 C43_1 119.0(8) . . ?
C41_1 C42_1 H42_1 120.5 . . ?
C43_1 C42_1 H42_1 120.5 . . ?
C44_1 C43_1 C42_1 118.5(8) . . ?
C44_1 C43_1 H43_1 120.7 . . ?
C42_1 C43_1 H43_1 120.7 . . ?
C43_1 C44_1 C39_1 124.0(8) . . ?
C43_1 C44_1 N47_1 117.5(8) . . ?
C39_1 C44_1 N47_1 118.6(7) . . ?
N46_1 N45_1 C49_1 110.1(6) . . ?
N46_1 N45_1 La2 129.3(5) . . ?
C49_1 N45_1 La2 117.1(5) . . ?
N45_1 N46_1 N47_1 105.2(6) . . ?
N46_1 N47_1 C48_1 112.2(6) . . ?
N46_1 N47_1 C44_1 120.0(6) . . ?
C48_1 N47_1 C44_1 127.8(7) . . ?
C49_1 C48_1 N47_1 104.1(7) . . ?
C49_1 C48_1 H48_1 128.0 . . ?
N47_1 C48_1 H48_1 128.0 . . ?
C48_1 C49_1 N45_1 108.3(7) . . ?
C48_1 C49_1 C51_1 131.7(7) . . ?
N45_1 C49_1 C51_1 119.8(6) . . ?
C51_1 N50_1 C55_1 118.4(7) . . ?
C51_1 N50_1 La2 122.1(5) . . ?
C55_1 N50_1 La2 118.2(5) . . ?
N50_1 C51_1 C52_1 122.1(7) . . ?
N50_1 C51_1 C49_1 115.7(6) . . ?
C52_1 C51_1 C49_1 122.0(7) . . ?
C53_1 C52_1 C51_1 118.3(8) . . ?
C53_1 C52_1 H52_1 120.9 . . ?
C51_1 C52_1 H52_1 120.9 . . ?
C52_1 C53_1 C54_1 121.0(8) . . ?
C52_1 C53_1 H53_1 119.5 . . ?
C54_1 C53_1 H53_1 119.5 . . ?
C53_1 C54_1 C55_1 117.1(7) . . ?
C53_1 C54_1 H54_1 121.5 . . ?
C55_1 C54_1 H54_1 121.5 . . ?
N50_1 C55_1 C54_1 123.1(7) . . ?
N50_1 C55_1 C56_1 112.2(7) . . ?
C54_1 C55_1 C56_1 124.7(7) . . ?
O57_1 C56_1 N58_1 122.1(7) . . ?
O57_1 C56_1 C55_1 120.3(7) . . ?
N58_1 C56_1 C55_1 117.5(7) . . ?
C56_1 O57_1 La2 125.8(5) . . ?
C56_1 N58_1 C59_1 121.1(7) . . ?
C56_1 N58_1 H58_1 119.4 . . ?
C59_1 N58_1 H58_1 119.4 . . ?
N58_1 C59_1 C61_1 112.9(8) . . ?
N58_1 C59_1 C60_1 108.8(7) . . ?
C61_1 C59_1 C60_1 111.8(7) . . ?
N58_1 C59_1 H59_1 107.7 . . ?
C61_1 C59_1 H59_1 107.7 . . ?
C60_1 C59_1 H59_1 107.7 . . ?
C59_1 C60_1 H60A_1 109.5 . . ?
C59_1 C60_1 H60B_1 109.5 . . ?
H60A_1 C60_1 H60B_1 109.5 . . ?
C59_1 C60_1 H60C_1 109.5 . . ?
H60A_1 C60_1 H60C_1 109.5 . . ?
H60B_1 C60_1 H60C_1 109.5 . . ?
C62_1 C61_1 C70_1 119.8(9) . . ?
C62_1 C61_1 C59_1 121.2(8) . . ?
C70_1 C61_1 C59_1 118.9(9) . . ?
C61_1 C62_1 C63_1 122.8(9) . . ?
C61_1 C62_1 H62_1 118.6 . . ?
C63_1 C62_1 H62_1 118.6 . . ?
C64_1 C63_1 C62_1 118.9(11) . . ?
C64_1 C63_1 H63_1 120.5 . . ?
C62_1 C63_1 H63_1 120.5 . . ?
C63_1 C64_1 C65_1 120.4(10) . . ?
C63_1 C64_1 H64_1 119.8 . . ?
C65_1 C64_1 H64_1 119.8 . . ?
C64_1 C65_1 C66_1 120.7(12) . . ?
C64_1 C65_1 C70_1 120.0(9) . . ?
C66_1 C65_1 C70_1 119.3(12) . . ?
C67_1 C66_1 C65_1 119.5(14) . . ?
C67_1 C66_1 H66A_1 120.2 . . ?
C65_1 C66_1 H66A_1 120.2 . . ?
C68_1 C67_1 C66_1 121.2(12) . . ?
C68_1 C67_1 H67_1 119.4 . . ?
C66_1 C67_1 H67_1 119.4 . . ?
C69_1 C68_1 C67_1 121.3(15) . . ?
C69_1 C68_1 H68_1 119.4 . . ?
C67_1 C68_1 H68_1 119.4 . . ?
C68_1 C69_1 C70_1 121.5(14) . . ?
C68_1 C69_1 H69_1 119.2 . . ?
C70_1 C69_1 H69_1 119.2 . . ?
C69_1 C70_1 C61_1 124.9(11) . . ?
C69_1 C70_1 C65_1 117.0(10) . . ?
C61_1 C70_1 C65_1 118.0(10) . . ?
C10_2 C1_2 C2_2 121.9(9) . . ?
C10_2 C1_2 H1_2 119.0 . . ?
C2_2 C1_2 H1_2 119.0 . . ?
C3_2 C2_2 C1_2 121.1(9) . . ?
C3_2 C2_2 H2_2 119.5 . . ?
C1_2 C2_2 H2_2 119.5 . . ?
C2_2 C3_2 C4_2 119.6(9) . . ?
C2_2 C3_2 H3_2 120.2 . . ?
C4_2 C3_2 H3_2 120.2 . . ?
C9_2 C4_2 C5_2 119.0(8) . . ?
C9_2 C4_2 C3_2 119.8(8) . . ?
C5_2 C4_2 C3_2 121.2(8) . . ?
C6_2 C5_2 C4_2 122.1(9) . . ?
C6_2 C5_2 H5_2 119.0 . . ?
C4_2 C5_2 H5_2 119.0 . . ?
C5_2 C6_2 C7_2 119.6(9) . . ?
C5_2 C6_2 H6_2 120.2 . . ?
C7_2 C6_2 H6_2 120.2 . . ?
C8_2 C7_2 C6_2 121.2(9) . . ?
C8_2 C7_2 H7_2 119.4 . . ?
C6_2 C7_2 H7_2 119.4 . . ?
C7_2 C8_2 C9_2 120.3(8) . . ?
C7_2 C8_2 H8_2 119.9 . . ?
C9_2 C8_2 H8_2 119.9 . . ?
C4_2 C9_2 C8_2 117.8(8) . . ?
C4_2 C9_2 C10_2 119.3(8) . . ?
C8_2 C9_2 C10_2 122.9(7) . . ?
C1_2 C10_2 C9_2 118.3(8) . . ?
C1_2 C10_2 C11_2 123.7(8) . . ?
C9_2 C10_2 C11_2 118.0(7) . . ?
N13_2 C11_2 C12_2 109.3(7) . . ?
N13_2 C11_2 C10_2 111.5(7) . . ?
C12_2 C11_2 C10_2 110.9(7) . . ?
N13_2 C11_2 H11_2 108.3 . . ?
C12_2 C11_2 H11_2 108.3 . . ?
C10_2 C11_2 H11_2 108.3 . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C14_2 N13_2 C11_2 121.2(7) . . ?
C14_2 N13_2 H13_2 119.4 . . ?
C11_2 N13_2 H13_2 119.4 . . ?
O15_2 C14_2 N13_2 122.8(7) . . ?
O15_2 C14_2 C17_2 118.5(7) . . ?
N13_2 C14_2 C17_2 118.7(6) . . ?
C14_2 O15_2 La1 125.6(5) . . ?
C17_2 N16_2 C21_2 116.9(7) . . ?
C17_2 N16_2 La1 119.4(5) . . ?
C21_2 N16_2 La1 122.8(5) . . ?
N16_2 C17_2 C18_2 126.1(7) . . ?
N16_2 C17_2 C14_2 111.5(7) . . ?
C18_2 C17_2 C14_2 122.4(7) . . ?
C17_2 C18_2 C19_2 115.9(8) . . ?
C17_2 C18_2 H18_2 122.1 . . ?
C19_2 C18_2 H18_2 122.1 . . ?
C20_2 C19_2 C18_2 120.3(8) . . ?
C20_2 C19_2 H19_2 119.8 . . ?
C18_2 C19_2 H19_2 119.8 . . ?
C19_2 C20_2 C21_2 119.2(8) . . ?
C19_2 C20_2 H20_2 120.4 . . ?
C21_2 C20_2 H20_2 120.4 . . ?
N16_2 C21_2 C20_2 121.6(7) . . ?
N16_2 C21_2 C26_2 114.7(7) . . ?
C20_2 C21_2 C26_2 123.6(7) . . ?
N23_2 N22_2 C26_2 110.6(7) . . ?
N23_2 N22_2 La1 127.5(5) . . ?
C26_2 N22_2 La1 118.2(5) . . ?
N22_2 N23_2 N24_2 104.8(6) . . ?
C25_2 N24_2 N23_2 112.2(6) . . ?
C25_2 N24_2 C27_2 129.6(7) . . ?
N23_2 N24_2 C27_2 118.2(7) . . ?
N24_2 C25_2 C26_2 104.6(7) . . ?
N24_2 C25_2 H25_2 127.7 . . ?
C26_2 C25_2 H25_2 127.7 . . ?
N22_2 C26_2 C25_2 107.7(7) . . ?
N22_2 C26_2 C21_2 120.0(7) . . ?
C25_2 C26_2 C21_2 132.3(7) . . ?
C32_2 C27_2 C28_2 122.5(8) . . ?
C32_2 C27_2 N24_2 120.1(8) . . ?
C28_2 C27_2 N24_2 117.4(8) . . ?
C29_2 C28_2 C27_2 119.6(10) . . ?
C29_2 C28_2 H28_2 120.2 . . ?
C27_2 C28_2 H28_2 120.2 . . ?
C30_2 C29_2 C28_2 119.8(10) . . ?
C30_2 C29_2 H29_2 120.1 . . ?
C28_2 C29_2 H29_2 120.1 . . ?
C29_2 C30_2 C31_2 121.8(10) . . ?
C29_2 C30_2 H30_2 119.1 . . ?
C31_2 C30_2 H30_2 119.1 . . ?
C30_2 C31_2 C32_2 120.6(11) . . ?
C30_2 C31_2 H31_2 119.7 . . ?
C32_2 C31_2 H31_2 119.7 . . ?
C27_2 C32_2 C31_2 115.6(9) . . ?
C27_2 C32_2 C33_2 124.1(8) . . ?
C31_2 C32_2 C33_2 120.2(9) . . ?
C34_2 C33_2 C38_2 119.0(9) . . ?
C34_2 C33_2 C32_2 120.6(8) . . ?
C38_2 C33_2 C32_2 120.3(8) . . ?
C35_2 C34_2 C33_2 120.2(9) . . ?
C35_2 C34_2 H34_2 119.9 . . ?
C33_2 C34_2 H34_2 119.9 . . ?
C34_2 C35_2 C36_2 121.6(9) . . ?
C34_2 C35_2 H35_2 119.2 . . ?
C36_2 C35_2 H35_2 119.2 . . ?
C37_2 C36_2 C35_2 116.8(9) . . ?
C37_2 C36_2 C39_2 121.9(9) . . ?
C35_2 C36_2 C39_2 121.3(9) . . ?
C38_2 C37_2 C36_2 121.2(9) . . ?
C38_2 C37_2 H37_2 119.4 . . ?
C36_2 C37_2 H37_2 119.4 . . ?
C37_2 C38_2 C33_2 121.1(9) . . ?
C37_2 C38_2 H38_2 119.4 . . ?
C33_2 C38_2 H38_2 119.4 . . ?
C40_2 C39_2 C44_2 115.3(11) . . ?
C40_2 C39_2 C36_2 121.2(10) . . ?
C44_2 C39_2 C36_2 123.4(9) . . ?
C41_2 C40_2 C39_2 123.1(13) . . ?
C41_2 C40_2 H40_2 118.5 . . ?
C39_2 C40_2 H40_2 118.5 . . ?
C40_2 C41_2 C42_2 120.7(11) . . ?
C40_2 C41_2 H41_2 119.6 . . ?
C42_2 C41_2 H41_2 119.6 . . ?
C41_2 C42_2 C43_2 119.5(11) . . ?
C41_2 C42_2 H42_2 120.2 . . ?
C43_2 C42_2 H42_2 120.2 . . ?
C44_2 C43_2 C42_2 118.1(12) . . ?
C44_2 C43_2 H43_2 121.0 . . ?
C42_2 C43_2 H43_2 121.0 . . ?
C43_2 C44_2 C39_2 123.0(9) . . ?
C43_2 C44_2 N47_2 118.2(10) . . ?
C39_2 C44_2 N47_2 118.7(8) . . ?
N46_2 N45_2 C49_2 109.5(7) . . ?
N46_2 N45_2 La2 129.2(5) . . ?
C49_2 N45_2 La2 121.3(5) . . ?
N45_2 N46_2 N47_2 104.8(7) . . ?
C48_2 N47_2 N46_2 112.1(7) . . ?
C48_2 N47_2 C44_2 129.5(7) . . ?
N46_2 N47_2 C44_2 118.3(7) . . ?
N47_2 C48_2 C49_2 104.6(7) . . ?
N47_2 C48_2 H48_2 127.7 . . ?
C49_2 C48_2 H48_2 127.7 . . ?
N45_2 C49_2 C48_2 108.9(7) . . ?
N45_2 C49_2 C51_2 119.8(7) . . ?
C48_2 C49_2 C51_2 131.3(7) . . ?
C55_2 N50_2 C51_2 118.1(7) . . ?
C55_2 N50_2 La2 119.0(5) . . ?
C51_2 N50_2 La2 122.9(5) . . ?
N50_2 C51_2 C52_2 122.4(8) . . ?
N50_2 C51_2 C49_2 115.6(7) . . ?
C52_2 C51_2 C49_2 122.0(7) . . ?
C51_2 C52_2 C53_2 118.0(8) . . ?
C51_2 C52_2 H52_2 121.0 . . ?
C53_2 C52_2 H52_2 121.0 . . ?
C54_2 C53_2 C52_2 119.4(8) . . ?
C54_2 C53_2 H53_2 120.3 . . ?
C52_2 C53_2 H53_2 120.3 . . ?
C55_2 C54_2 C53_2 119.4(8) . . ?
C55_2 C54_2 H54_2 120.3 . . ?
C53_2 C54_2 H54_2 120.3 . . ?
N50_2 C55_2 C54_2 122.6(7) . . ?
N50_2 C55_2 C56_2 112.8(7) . . ?
C54_2 C55_2 C56_2 124.4(7) . . ?
O57_2 C56_2 N58_2 122.3(7) . . ?
O57_2 C56_2 C55_2 119.8(7) . . ?
N58_2 C56_2 C55_2 118.0(7) . . ?
C56_2 O57_2 La2 124.5(5) . . ?
C56_2 N58_2 C59_2 121.5(6) . . ?
C56_2 N58_2 H58_2 119.3 . . ?
C59_2 N58_2 H58_2 119.3 . . ?
N58_2 C59_2 C60_2 110.3(7) . . ?
N58_2 C59_2 C61_2 112.9(7) . . ?
C60_2 C59_2 C61_2 110.9(7) . . ?
N58_2 C59_2 H59_2 107.5 . . ?
C60_2 C59_2 H59_2 107.5 . . ?
C61_2 C59_2 H59_2 107.5 . . ?
C59_2 C60_2 H60A_2 109.5 . . ?
C59_2 C60_2 H60B_2 109.5 . . ?
H60A_2 C60_2 H60B_2 109.5 . . ?
C59_2 C60_2 H60C_2 109.5 . . ?
H60A_2 C60_2 H60C_2 109.5 . . ?
H60B_2 C60_2 H60C_2 109.5 . . ?
C62_2 C61_2 C66_2 120.0 . . ?
C62_2 C61_2 C59_2 116.5(4) . . ?
C66_2 C61_2 C59_2 123.5(4) . . ?
C63_2 C62_2 C61_2 120.0 . . ?
C63_2 C62_2 H62_2 120.0 . . ?
C61_2 C62_2 H62_2 120.0 . . ?
C64_2 C63_2 C62_2 120.0 . . ?
C64_2 C63_2 H63_2 120.0 . . ?
C62_2 C63_2 H63_2 120.0 . . ?
C63_2 C64_2 C65_2 120.0 . . ?
C63_2 C64_2 H64_2 120.0 . . ?
C65_2 C64_2 H64_2 120.0 . . ?
C64_2 C65_2 C66_2 120.0 . . ?
C64_2 C65_2 C70_2 120.0 . . ?
C66_2 C65_2 C70_2 120.0 . . ?
C67_2 C66_2 C65_2 120.0 . . ?
C67_2 C66_2 C61_2 120.0 . . ?
C65_2 C66_2 C61_2 120.0 . . ?
C68_2 C67_2 C66_2 120.0 . . ?
C68_2 C67_2 H67_2 120.0 . . ?
C66_2 C67_2 H67_2 120.0 . . ?
C67_2 C68_2 C69_2 120.0 . . ?
C67_2 C68_2 H68_2 120.0 . . ?
C69_2 C68_2 H68_2 120.0 . . ?
C68_2 C69_2 C70_2 120.0 . . ?
C68_2 C69_2 H69_2 120.0 . . ?
C70_2 C69_2 H69_2 120.0 . . ?
C69_2 C70_2 C65_2 120.0 . . ?
C69_2 C70_2 H70_2 120.0 . . ?
C65_2 C70_2 H70_2 120.0 . . ?
C10_3 C1_3 C2_3 122.3(9) . . ?
C10_3 C1_3 H1_3 118.9 . . ?
C2_3 C1_3 H1_3 118.9 . . ?
C3_3 C2_3 C1_3 120.3(9) . . ?
C3_3 C2_3 H2_3 119.8 . . ?
C1_3 C2_3 H2_3 119.8 . . ?
C2_3 C3_3 C4_3 119.8(8) . . ?
C2_3 C3_3 H3_3 120.1 . . ?
C4_3 C3_3 H3_3 120.1 . . ?
C3_3 C4_3 C5_3 121.7(8) . . ?
C3_3 C4_3 C9_3 119.8(8) . . ?
C5_3 C4_3 C9_3 118.5(8) . . ?
C6_3 C5_3 C4_3 121.8(9) . . ?
C6_3 C5_3 H5_3 119.1 . . ?
C4_3 C5_3 H5_3 119.1 . . ?
C5_3 C6_3 C7_3 120.1(9) . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C7_3 C6_3 H6_3 120.0 . . ?
C8_3 C7_3 C6_3 120.7(10) . . ?
C8_3 C7_3 H7_3 119.6 . . ?
C6_3 C7_3 H7_3 119.6 . . ?
C7_3 C8_3 C9_3 121.0(9) . . ?
C7_3 C8_3 H8_3 119.5 . . ?
C9_3 C8_3 H8_3 119.5 . . ?
C8_3 C9_3 C4_3 118.0(8) . . ?
C8_3 C9_3 C10_3 123.6(7) . . ?
C4_3 C9_3 C10_3 118.4(8) . . ?
C1_3 C10_3 C9_3 119.4(8) . . ?
C1_3 C10_3 C11_3 121.7(8) . . ?
C9_3 C10_3 C11_3 118.8(7) . . ?
N13_3 C11_3 C12_3 108.3(7) . . ?
N13_3 C11_3 C10_3 112.2(7) . . ?
C12_3 C11_3 C10_3 111.3(7) . . ?
N13_3 C11_3 H11_3 108.3 . . ?
C12_3 C11_3 H11_3 108.3 . . ?
C10_3 C11_3 H11_3 108.3 . . ?
C11_3 C12_3 H12A_3 109.5 . . ?
C11_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C11_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C14_3 N13_3 C11_3 121.5(7) . . ?
C14_3 N13_3 H13_3 119.2 . . ?
C11_3 N13_3 H13_3 119.2 . . ?
O15_3 C14_3 N13_3 120.8(7) . . ?
O15_3 C14_3 C17_3 119.1(7) . . ?
N13_3 C14_3 C17_3 120.0(7) . . ?
C14_3 O15_3 La1 121.3(5) . . ?
C17_3 N16_3 C21_3 118.6(7) . . ?
C17_3 N16_3 La1 117.0(5) . . ?
C21_3 N16_3 La1 124.3(5) . . ?
N16_3 C17_3 C18_3 122.7(7) . . ?
N16_3 C17_3 C14_3 113.9(6) . . ?
C18_3 C17_3 C14_3 123.1(7) . . ?
C17_3 C18_3 C19_3 118.7(8) . . ?
C17_3 C18_3 H18_3 120.7 . . ?
C19_3 C18_3 H18_3 120.7 . . ?
C18_3 C19_3 C20_3 119.0(8) . . ?
C18_3 C19_3 H19_3 120.5 . . ?
C20_3 C19_3 H19_3 120.5 . . ?
C21_3 C20_3 C19_3 117.5(9) . . ?
C21_3 C20_3 H20_3 121.3 . . ?
C19_3 C20_3 H20_3 121.3 . . ?
N16_3 C21_3 C20_3 123.2(8) . . ?
N16_3 C21_3 C26_3 116.0(7) . . ?
C20_3 C21_3 C26_3 120.7(7) . . ?
N23_3 N22_3 C26_3 110.5(6) . . ?
N23_3 N22_3 La1 132.4(5) . . ?
C26_3 N22_3 La1 116.7(5) . . ?
N22_3 N23_3 N24_3 105.8(6) . . ?
C25_3 N24_3 N23_3 112.0(6) . . ?
C25_3 N24_3 C27_3 129.1(7) . . ?
N23_3 N24_3 C27_3 118.8(6) . . ?
N24_3 C25_3 C26_3 104.5(7) . . ?
N24_3 C25_3 H25_3 127.7 . . ?
C26_3 C25_3 H25_3 127.7 . . ?
N22_3 C26_3 C25_3 107.2(7) . . ?
N22_3 C26_3 C21_3 120.6(7) . . ?
C25_3 C26_3 C21_3 131.5(7) . . ?
C28_3 C27_3 C32_3 123.1(8) . . ?
C28_3 C27_3 N24_3 117.0(8) . . ?
C32_3 C27_3 N24_3 119.9(7) . . ?
C27_3 C28_3 C29_3 118.7(9) . . ?
C27_3 C28_3 H28_3 120.7 . . ?
C29_3 C28_3 H28_3 120.7 . . ?
C30_3 C29_3 C28_3 120.0(9) . . ?
C30_3 C29_3 H29_3 120.0 . . ?
C28_3 C29_3 H29_3 120.0 . . ?
C31_3 C30_3 C29_3 119.6(8) . . ?
C31_3 C30_3 H30_3 120.2 . . ?
C29_3 C30_3 H30_3 120.2 . . ?
C30_3 C31_3 C32_3 122.6(9) . . ?
C30_3 C31_3 H31_3 118.7 . . ?
C32_3 C31_3 H31_3 118.7 . . ?
C31_3 C32_3 C27_3 115.8(8) . . ?
C31_3 C32_3 C33_3 121.3(8) . . ?
C27_3 C32_3 C33_3 122.8(7) . . ?
C38_3 C33_3 C34_3 118.3(7) . . ?
C38_3 C33_3 C32_3 121.0(7) . . ?
C34_3 C33_3 C32_3 120.6(7) . . ?
C35_3 C34_3 C33_3 120.7(8) . . ?
C35_3 C34_3 H34_3 119.6 . . ?
C33_3 C34_3 H34_3 119.6 . . ?
C34_3 C35_3 C36_3 121.5(7) . . ?
C34_3 C35_3 H35_3 119.3 . . ?
C36_3 C35_3 H35_3 119.3 . . ?
C37_3 C36_3 C35_3 117.4(7) . . ?
C37_3 C36_3 C39_3 122.1(7) . . ?
C35_3 C36_3 C39_3 120.4(7) . . ?
C36_3 C37_3 C38_3 121.7(7) . . ?
C36_3 C37_3 H37_3 119.1 . . ?
C38_3 C37_3 H37_3 119.1 . . ?
C37_3 C38_3 C33_3 120.3(7) . . ?
C37_3 C38_3 H38_3 119.8 . . ?
C33_3 C38_3 H38_3 119.8 . . ?
C44_3 C39_3 C40_3 118.1(7) . . ?
C44_3 C39_3 C36_3 123.6(7) . . ?
C40_3 C39_3 C36_3 118.3(7) . . ?
C39_3 C40_3 C41_3 121.1(8) . . ?
C39_3 C40_3 H40_3 119.5 . . ?
C41_3 C40_3 H40_3 119.5 . . ?
C42_3 C41_3 C40_3 119.9(7) . . ?
C42_3 C41_3 H41_3 120.1 . . ?
C40_3 C41_3 H41_3 120.1 . . ?
C43_3 C42_3 C41_3 118.8(8) . . ?
C43_3 C42_3 H42_3 120.6 . . ?
C41_3 C42_3 H42_3 120.6 . . ?
C42_3 C43_3 C44_3 120.0(7) . . ?
C42_3 C43_3 H43_3 120.0 . . ?
C44_3 C43_3 H43_3 120.0 . . ?
C39_3 C44_3 C43_3 122.2(7) . . ?
C39_3 C44_3 N47_3 121.7(7) . . ?
C43_3 C44_3 N47_3 115.9(7) . . ?
N46_3 N45_3 C49_3 108.5(6) . . ?
N46_3 N45_3 La2 133.6(5) . . ?
C49_3 N45_3 La2 117.3(4) . . ?
N45_3 N46_3 N47_3 107.3(6) . . ?
N46_3 N47_3 C48_3 111.4(6) . . ?
N46_3 N47_3 C44_3 119.4(6) . . ?
C48_3 N47_3 C44_3 128.9(6) . . ?
C49_3 C48_3 N47_3 103.8(6) . . ?
C49_3 C48_3 H48_3 128.1 . . ?
N47_3 C48_3 H48_3 128.1 . . ?
C48_3 C49_3 N45_3 109.1(6) . . ?
C48_3 C49_3 C51_3 130.3(7) . . ?
N45_3 C49_3 C51_3 120.1(6) . . ?
C55_3 N50_3 C51_3 118.0(7) . . ?
C55_3 N50_3 La2 117.1(5) . . ?
C51_3 N50_3 La2 124.7(5) . . ?
N50_3 C51_3 C52_3 122.7(7) . . ?
N50_3 C51_3 C49_3 114.6(7) . . ?
C52_3 C51_3 C49_3 122.6(7) . . ?
C51_3 C52_3 C53_3 118.3(8) . . ?
C51_3 C52_3 H52_3 120.9 . . ?
C53_3 C52_3 H52_3 120.9 . . ?
C52_3 C53_3 C54_3 121.1(8) . . ?
C52_3 C53_3 H53_3 119.5 . . ?
C54_3 C53_3 H53_3 119.5 . . ?
C55_3 C54_3 C53_3 116.6(7) . . ?
C55_3 C54_3 H54_3 121.7 . . ?
C53_3 C54_3 H54_3 121.7 . . ?
N50_3 C55_3 C54_3 123.2(7) . . ?
N50_3 C55_3 C56_3 113.5(7) . . ?
C54_3 C55_3 C56_3 123.1(7) . . ?
O57_3 C56_3 N58_3 122.3(7) . . ?
O57_3 C56_3 C55_3 118.7(6) . . ?
N58_3 C56_3 C55_3 119.1(7) . . ?
C56_3 O57_3 La2 121.3(5) . . ?
C56_3 N58_3 C59_3 121.9(6) . . ?
C56_3 N58_3 H58_3 119.0 . . ?
C59_3 N58_3 H58_3 119.0 . . ?
N58_3 C59_3 C60_3 109.0(7) . . ?
N58_3 C59_3 C61_3 110.9(7) . . ?
C60_3 C59_3 C61_3 111.4(7) . . ?
N58_3 C59_3 H59_3 108.4 . . ?
C60_3 C59_3 H59_3 108.4 . . ?
C61_3 C59_3 H59_3 108.4 . . ?
C59_3 C60_3 H60A_3 109.5 . . ?
C59_3 C60_3 H60B_3 109.5 . . ?
H60A_3 C60_3 H60B_3 109.5 . . ?
C59_3 C60_3 H60C_3 109.5 . . ?
H60A_3 C60_3 H60C_3 109.5 . . ?
H60B_3 C60_3 H60C_3 109.5 . . ?
C62_3 C61_3 C70_3 119.8(8) . . ?
C62_3 C61_3 C59_3 120.8(7) . . ?
C70_3 C61_3 C59_3 119.3(7) . . ?
C61_3 C62_3 C63_3 122.2(9) . . ?
C61_3 C62_3 H62_3 118.9 . . ?
C63_3 C62_3 H62_3 118.9 . . ?
C62_3 C63_3 C64_3 119.3(9) . . ?
C62_3 C63_3 H63_3 120.4 . . ?
C64_3 C63_3 H63_3 120.4 . . ?
C63_3 C64_3 C65_3 120.2(9) . . ?
C63_3 C64_3 H64_3 119.9 . . ?
C65_3 C64_3 H64_3 119.9 . . ?
C64_3 C65_3 C66_3 120.4(9) . . ?
C64_3 C65_3 C70_3 120.2(9) . . ?
C66_3 C65_3 C70_3 119.4(10) . . ?
C67_3 C66_3 C65_3 120.4(10) . . ?
C67_3 C66_3 H66_3 119.8 . . ?
C65_3 C66_3 H66_3 119.8 . . ?
C66_3 C67_3 C68_3 120.8(10) . . ?
C66_3 C67_3 H67_3 119.6 . . ?
C68_3 C67_3 H67_3 119.6 . . ?
C69_3 C68_3 C67_3 120.9(12) . . ?
C69_3 C68_3 H68_3 119.6 . . ?
C67_3 C68_3 H68_3 119.6 . . ?
C68_3 C69_3 C70_3 121.5(10) . . ?
C68_3 C69_3 H69_3 119.2 . . ?
C70_3 C69_3 H69_3 119.2 . . ?
C61_3 C70_3 C69_3 124.7(8) . . ?
C61_3 C70_3 C65_3 118.3(8) . . ?
C69_3 C70_3 C65_3 116.9(8) . . ?
F2_4 C1_4 F4_4 109.2(11) . . ?
F2_4 C1_4 F3_4 106.0(10) . . ?
F4_4 C1_4 F3_4 108.5(12) . . ?
F2_4 C1_4 S5_4 112.3(9) . . ?
F4_4 C1_4 S5_4 110.7(8) . . ?
F3_4 C1_4 S5_4 109.9(9) . . ?
O6_4 S5_4 O8_4 113.7(4) . . ?
O6_4 S5_4 O7_4 114.7(4) . . ?
O8_4 S5_4 O7_4 115.2(4) . . ?
O6_4 S5_4 C1_4 103.5(6) . . ?
O8_4 S5_4 C1_4 104.0(5) . . ?
O7_4 S5_4 C1_4 103.7(5) . . ?
F10_4 C9_4 F11_4 110.6(17) . . ?
F10_4 C9_4 F12_4 111.0(19) . . ?
F11_4 C9_4 F12_4 102.5(17) . . ?
F10_4 C9_4 S13_4 113.6(14) . . ?
F11_4 C9_4 S13_4 108.8(15) . . ?
F12_4 C9_4 S13_4 109.8(13) . . ?
O16_4 S13_4 O14_4 113.1(6) . . ?
O16_4 S13_4 O15_4 112.8(5) . . ?
O14_4 S13_4 O15_4 115.1(5) . . ?
O16_4 S13_4 C9_4 102.1(9) . . ?
O14_4 S13_4 C9_4 107.2(8) . . ?
O15_4 S13_4 C9_4 105.2(8) . . ?
F18_4 C17_4 F20_4 108.1(12) . . ?
F18_4 C17_4 F19_4 101.8(11) . . ?
F20_4 C17_4 F19_4 102.8(10) . . ?
F18_4 C17_4 S21_4 116.9(8) . . ?
F20_4 C17_4 S21_4 113.1(10) . . ?
F19_4 C17_4 S21_4 112.8(9) . . ?
O24_4 S21_4 O22_4 113.2(10) . . ?
O24_4 S21_4 O23_4 116.8(8) . . ?
O22_4 S21_4 O23_4 112.3(9) . . ?
O24_4 S21_4 C17_4 106.1(6) . . ?
O22_4 S21_4 C17_4 104.2(7) . . ?
O23_4 S21_4 C17_4 102.5(6) . . ?
F26_4 C25_4 F28_4 103.8(10) . . ?
F26_4 C25_4 F27_4 101.3(10) . . ?
F28_4 C25_4 F27_4 104.5(11) . . ?
F26_4 C25_4 S29_4 118.0(10) . . ?
F28_4 C25_4 S29_4 114.5(9) . . ?
F27_4 C25_4 S29_4 113.1(8) . . ?
O32_4 S29_4 O30_4 114.0(4) . . ?
O32_4 S29_4 O31_4 113.0(4) . . ?
O30_4 S29_4 O31_4 112.6(5) . . ?
O32_4 S29_4 C25_4 104.0(6) . . ?
O30_4 S29_4 C25_4 104.8(5) . . ?
O31_4 S29_4 C25_4 107.4(5) . . ?
F36_4 C33_4 F34_4 107.8(9) . . ?
F36_4 C33_4 F35_4 108.2(8) . . ?
F34_4 C33_4 F35_4 107.9(8) . . ?
F36_4 C33_4 S37_4 111.8(7) . . ?
F34_4 C33_4 S37_4 110.7(6) . . ?
F35_4 C33_4 S37_4 110.3(8) . . ?
O38_4 S37_4 O39_4 113.0(6) . . ?
O38_4 S37_4 O40_4 115.7(6) . . ?
O39_4 S37_4 O40_4 116.7(5) . . ?
O38_4 S37_4 C33_4 102.3(4) . . ?
O39_4 S37_4 C33_4 102.6(5) . . ?
O40_4 S37_4 C33_4 104.0(5) . . ?
F42_4 C41_4 F44_4 110.8(13) . . ?
F42_4 C41_4 F43_4 111(2) . . ?
F44_4 C41_4 F43_4 105.7(16) . . ?
F42_4 C41_4 S45_4 112.5(15) . . ?
F44_4 C41_4 S45_4 110.6(15) . . ?
F43_4 C41_4 S45_4 106.2(10) . . ?
O48_4 S45_4 O46_4 115.8(6) . . ?
O48_4 S45_4 O47_4 121.1(11) . . ?
O46_4 S45_4 O47_4 111.4(11) . . ?
O48_4 S45_4 C41_4 103.0(8) . . ?
O46_4 S45_4 C41_4 109.2(9) . . ?
O47_4 S45_4 C41_4 92.6(12) . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
N3_5 C2_5 C1_5 171(2) . . ?
C5_5 C4_5 H4A_5 109.5 . . ?
C5_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C5_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
N6_5 C5_5 C4_5 173.1(17) . . ?
C8_5 C7_5 H7A_5 109.5 . . ?
C8_5 C7_5 H7AB_5 109.5 . . ?
H7A_5 C7_5 H7AB_5 109.5 . . ?
C8_5 C7_5 H7AC_5 109.5 . . ?
H7A_5 C7_5 H7AC_5 109.5 . . ?
H7AB_5 C7_5 H7AC_5 109.5 . . ?
N9_5 C8_5 C7_5 171.4(19) . . ?
C12_5 C11_5 H11A_5 109.5 . . ?
C12_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
C12_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
N13_5 C12_5 C11_5 176.6(12) . . ?
C15_5 C14_5 H14A_5 109.5 . . ?
C15_5 C14_5 H14B_5 109.5 . . ?
H14A_5 C14_5 H14B_5 109.5 . . ?
C15_5 C14_5 H14C_5 109.5 . . ?
H14A_5 C14_5 H14C_5 109.5 . . ?
H14B_5 C14_5 H14C_5 109.5 . . ?
N16_5 C15_5 C14_5 172(2) . . ?
C18_5 C17_5 H17A_5 109.5 . . ?
C18_5 C17_5 H17B_5 109.5 . . ?
H17A_5 C17_5 H17B_5 109.5 . . ?
C18_5 C17_5 H17C_5 109.5 . . ?
H17A_5 C17_5 H17C_5 109.5 . . ?
H17B_5 C17_5 H17C_5 109.5 . . ?
N19_5 C18_5 C17_5 170(2) . . ?
C21_5 C20_5 H20A_5 109.5 . . ?
C21_5 C20_5 H20B_5 109.5 . . ?
H20A_5 C20_5 H20B_5 109.5 . . ?
C21_5 C20_5 H20C_5 109.5 . . ?
H20A_5 C20_5 H20C_5 109.5 . . ?
H20B_5 C20_5 H20C_5 109.5 . . ?
N22_5 C21_5 C20_5 171.3(16) . . ?
C26_5 C25_5 H25A_5 109.5 . . ?
C26_5 C25_5 H25B_5 109.5 . . ?
H25A_5 C25_5 H25B_5 109.5 . . ?
C26_5 C25_5 H25C_5 109.5 . . ?
H25A_5 C25_5 H25C_5 109.5 . . ?
H25B_5 C25_5 H25C_5 109.5 . . ?
N27_5 C26_5 C25_5 174.2(16) . . ?

_refine_diff_density_max         1.324
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.096



