# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2213030'
loop_
_audit_author_name
_audit_author_address
'Ran Chen'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2022-11-21 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         ?
_chemical_formula_sum            'C123 H111 Cl15 La2 N30 O30[+ solvent]'
_chemical_formula_weight         3298.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.295(3)
_cell_length_b                   23.172(5)
_cell_length_c                   24.978(5)
_cell_angle_alpha                92.02(3)
_cell_angle_beta                 98.22(3)
_cell_angle_gamma                96.26(3)
_cell_volume                     8129(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15032
_cell_measurement_theta_min      2.3470
_cell_measurement_theta_max      50.8660

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             3336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.837
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_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       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113162
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.241
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             34374
_reflns_number_gt                18008
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       '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          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_number_reflns         34374
_refine_ls_number_parameters     1567
_refine_ls_number_restraints     1882
_refine_ls_R_factor_all          0.2174
_refine_ls_R_factor_gt           0.1515
_refine_ls_wR_factor_ref         0.4313
_refine_ls_wR_factor_gt          0.3894
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_restrained_S_all      1.364
_refine_ls_shift/su_max          0.000
_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 0.50318(5) 0.33625(3) 0.72944(2) 0.0568(2) Uani 1 1 d . . . . .
La2 La 0.03565(6) 0.16554(3) 0.26982(3) 0.0686(3) Uani 1 1 d . . . . .
C1_1 C 0.9076(15) 0.4156(11) 0.6419(9) 0.162(8) Uani 1 1 d . U . . .
H1A_1 H 0.909079 0.423330 0.604517 0.242 Uiso 1 1 calc R U . . .
H1B_1 H 0.952128 0.388639 0.653047 0.242 Uiso 1 1 calc R U . . .
H1C_1 H 0.924344 0.451188 0.663673 0.242 Uiso 1 1 calc R U . . .
C2_1 C 0.8104(12) 0.3902(7) 0.6488(6) 0.092(4) Uani 1 1 d . U . . .
H2_1 H 0.766673 0.419975 0.643218 0.111 Uiso 1 1 calc R U . . .
C3_1 C 0.7736(15) 0.3358(9) 0.6065(6) 0.122(5) Uani 1 1 d . U . . .
H3A_1 H 0.769535 0.348708 0.570193 0.183 Uiso 1 1 calc R U . . .
H3B_1 H 0.711959 0.319016 0.612731 0.183 Uiso 1 1 calc R U . . .
H3C_1 H 0.817458 0.307166 0.611195 0.183 Uiso 1 1 calc R U . . .
N4_1 N 0.8116(8) 0.3698(4) 0.7035(4) 0.066(2) Uani 1 1 d . U . . .
H4_1 H 0.864593 0.360719 0.719989 0.080 Uiso 1 1 calc R U . . .
C5_1 C 0.7390(9) 0.3645(5) 0.7287(5) 0.060(3) Uani 1 1 d . U . . .
O6_1 O 0.6574(6) 0.3796(3) 0.7083(3) 0.0610(19) Uani 1 1 d . U . . .
N7_1 N 0.6584(4) 0.3171(3) 0.7950(2) 0.053(2) Uani 1 1 d G U . . .
C8_1 C 0.7458(5) 0.3395(3) 0.7817(2) 0.057(2) Uani 1 1 d G U . . .
C9_1 C 0.8290(4) 0.3342(3) 0.8165(3) 0.065(3) Uani 1 1 d G U . . .
H9_1 H 0.887519 0.349195 0.807608 0.078 Uiso 1 1 calc R U . . .
C10_1 C 0.8248(4) 0.3065(4) 0.8648(3) 0.075(3) Uani 1 1 d G U . . .
H10_1 H 0.880532 0.302974 0.888076 0.090 Uiso 1 1 calc R U . . .
C11_1 C 0.7374(5) 0.2841(4) 0.8781(2) 0.068(3) Uani 1 1 d G U . . .
H11_1 H 0.734629 0.265579 0.910358 0.082 Uiso 1 1 calc R U . . .
C12_1 C 0.6542(4) 0.2894(3) 0.8432(3) 0.059(2) Uani 1 1 d G U . . .
N13_1 N 0.4418(5) 0.2122(3) 0.8795(2) 0.065(2) Uani 1 1 d G U . . .
N14_1 N 0.4088(4) 0.2335(3) 0.8285(2) 0.067(3) Uani 1 1 d G U . . .
N15_1 N 0.4870(5) 0.2661(3) 0.8102(2) 0.065(2) Uani 1 1 d G U . . .
C16_1 C 0.5683(4) 0.2650(3) 0.8499(3) 0.057(2) Uani 1 1 d G U . . .
C17_1 C 0.5404(5) 0.2317(3) 0.8928(2) 0.061(3) Uani 1 1 d G U . . .
H17_1 H 0.579746 0.223918 0.924063 0.073 Uiso 1 1 calc R U . . .
C18_1 C 0.3907(6) 0.1751(4) 0.9059(3) 0.074(3) Uani 1 1 d G U . . .
C19_1 C 0.4301(6) 0.1248(4) 0.9207(4) 0.078(3) Uani 1 1 d G U . . .
H19_1 H 0.487684 0.117509 0.910192 0.094 Uiso 1 1 calc R U . . .
C20_1 C 0.3834(7) 0.0852(4) 0.9513(4) 0.102(4) Uani 1 1 d G U . . .
H20_1 H 0.409716 0.051473 0.961259 0.122 Uiso 1 1 calc R U . . .
C21_1 C 0.2973(7) 0.0960(4) 0.9671(5) 0.111(5) Uani 1 1 d G U . . .
H21_1 H 0.265996 0.069539 0.987565 0.133 Uiso 1 1 calc R U . . .
C22_1 C 0.2579(6) 0.1464(5) 0.9523(4) 0.095(4) Uani 1 1 d G U . . .
H22_1 H 0.200244 0.153640 0.962804 0.114 Uiso 1 1 calc R U . . .
C23_1 C 0.3046(7) 0.1860(4) 0.9217(4) 0.082(3) Uani 1 1 d G U . . .
C24_1 C 0.2570(7) 0.2396(4) 0.9056(4) 0.080(3) Uani 1 1 d G U . . .
C25_1 C 0.3078(5) 0.2945(4) 0.9081(4) 0.094(4) Uani 1 1 d G U . . .
H25_1 H 0.372369 0.299623 0.921755 0.112 Uiso 1 1 calc R U . . .
C26_1 C 0.2623(6) 0.3418(3) 0.8901(5) 0.100(4) Uani 1 1 d G U . . .
H26_1 H 0.296321 0.378536 0.891822 0.120 Uiso 1 1 calc R U . . .
C27_1 C 0.1658(6) 0.3341(3) 0.8697(5) 0.090(3) Uani 1 1 d G U . . .
C28_1 C 0.1150(5) 0.2792(4) 0.8672(4) 0.093(4) Uani 1 1 d G U . . .
H28_1 H 0.050436 0.274100 0.853483 0.112 Uiso 1 1 calc R U . . .
C29_1 C 0.1605(7) 0.2319(3) 0.8851(4) 0.090(4) Uani 1 1 d G U . . .
H29_1 H 0.126482 0.195185 0.883416 0.108 Uiso 1 1 calc R U . . .
C30_1 C 0.1194(7) 0.3825(4) 0.8446(5) 0.095(3) Uani 1 1 d G U . . .
C31_1 C 0.0587(7) 0.4119(5) 0.8715(4) 0.106(4) Uani 1 1 d G U . . .
H31_1 H 0.047530 0.401543 0.905821 0.128 Uiso 1 1 calc R U . . .
C32_1 C 0.0146(7) 0.4568(4) 0.8470(6) 0.125(5) Uani 1 1 d G U . . .
H32_1 H -0.025981 0.476521 0.864936 0.150 Uiso 1 1 calc R U . . .
C33_1 C 0.0313(7) 0.4723(4) 0.7956(6) 0.117(5) Uani 1 1 d G U . . .
H33_1 H 0.001855 0.502375 0.779225 0.141 Uiso 1 1 calc R U . . .
C34_1 C 0.0920(8) 0.4429(4) 0.7688(4) 0.115(4) Uani 1 1 d G U . . .
H34_1 H 0.103202 0.453252 0.734399 0.138 Uiso 1 1 calc R U . . .
C35_1 C 0.1361(6) 0.3980(4) 0.7933(5) 0.092(3) Uani 1 1 d G U . . .
N36_1 N 0.3291(4) 0.3445(3) 0.7403(3) 0.069(2) Uani 1 1 d G U . . .
N37_1 N 0.2880(5) 0.3882(3) 0.7672(3) 0.083(3) Uani 1 1 d G U . . .
N38_1 N 0.1906(5) 0.3681(3) 0.7676(4) 0.090(3) Uani 1 1 d G U . . .
C39_1 C 0.1716(5) 0.3121(3) 0.7409(4) 0.078(3) Uani 1 1 d G U . . .
H39_1 H 0.113278 0.288957 0.735454 0.093 Uiso 1 1 calc R U . . .
C40_1 C 0.2572(6) 0.2975(3) 0.7241(3) 0.070(3) Uani 1 1 d G U . . .
N41_1 N 0.3700(5) 0.2501(3) 0.6876(3) 0.070(2) Uani 1 1 d G U . . .
C42_1 C 0.2765(6) 0.2482(3) 0.6975(3) 0.068(3) Uani 1 1 d G U . . .
C43_1 C 0.2113(5) 0.2004(4) 0.6788(4) 0.082(3) Uani 1 1 d G U . . .
H43_1 H 0.148732 0.199116 0.685429 0.099 Uiso 1 1 calc R U . . .
C44_1 C 0.2395(6) 0.1544(3) 0.6502(4) 0.087(4) Uani 1 1 d G U . . .
H44_1 H 0.195851 0.122355 0.637671 0.104 Uiso 1 1 calc R U . . .
C45_1 C 0.3330(7) 0.1563(3) 0.6403(3) 0.091(4) Uani 1 1 d G U . . .
H45_1 H 0.351893 0.125492 0.621124 0.109 Uiso 1 1 calc R U . . .
C46_1 C 0.3983(5) 0.2041(4) 0.6590(3) 0.075(3) Uani 1 1 d G U . . .
C47_1 C 0.4978(11) 0.2126(6) 0.6531(5) 0.080(3) Uani 1 1 d . U . . .
O48_1 O 0.5524(7) 0.2516(3) 0.6810(3) 0.073(2) Uani 1 1 d . U . . .
N49_1 N 0.5317(11) 0.1762(5) 0.6165(5) 0.089(3) Uani 1 1 d . U . . .
H49_1 H 0.492069 0.149032 0.599009 0.107 Uiso 1 1 calc R U . . .
C50_1 C 0.6268(14) 0.1808(7) 0.6063(7) 0.099(4) Uani 1 1 d . U . . .
H50_1 H 0.664534 0.208261 0.633951 0.118 Uiso 1 1 calc R U . . .
C51_1 C 0.6635(16) 0.1221(7) 0.6140(8) 0.125(6) Uani 1 1 d . U . . .
H51A_1 H 0.611256 0.093077 0.616749 0.188 Uiso 1 1 calc R U . . .
H51B_1 H 0.708666 0.124045 0.646606 0.188 Uiso 1 1 calc R U . . .
H51C_1 H 0.693734 0.111978 0.583637 0.188 Uiso 1 1 calc R U . . .
C52_1 C 0.6363(14) 0.2039(8) 0.5541(7) 0.114(5) Uani 1 1 d . U . . .
H52A_1 H 0.593229 0.180886 0.526405 0.172 Uiso 1 1 calc R U . . .
H52B_1 H 0.700403 0.202844 0.547043 0.172 Uiso 1 1 calc R U . . .
H52C_1 H 0.621561 0.243350 0.554049 0.172 Uiso 1 1 calc R U . . .
C1_2 C -0.085(2) 0.3966(10) 0.3961(11) 0.197(10) Uani 1 1 d . U . . .
H1A_2 H -0.060408 0.415061 0.366441 0.295 Uiso 1 1 calc R U . . .
H1B_2 H -0.055780 0.416675 0.429569 0.295 Uiso 1 1 calc R U . . .
H1C_2 H -0.152689 0.397601 0.392086 0.295 Uiso 1 1 calc R U . . .
C2_2 C -0.0638(18) 0.3341(9) 0.3964(8) 0.131(5) Uani 1 1 d . U . . .
H2_2 H -0.106694 0.314490 0.365475 0.157 Uiso 1 1 calc R U . . .
C3_2 C -0.085(2) 0.3028(12) 0.4416(10) 0.182(9) Uani 1 1 d . U . . .
H3A_2 H -0.145984 0.310949 0.450158 0.273 Uiso 1 1 calc R U . . .
H3B_2 H -0.037114 0.314200 0.472202 0.273 Uiso 1 1 calc R U . . .
H3C_2 H -0.087099 0.261871 0.433228 0.273 Uiso 1 1 calc R U . . .
N4_2 N 0.0406(13) 0.3320(6) 0.3810(5) 0.113(4) Uani 1 1 d . U . . .
H4_2 H 0.086890 0.357127 0.395517 0.136 Uiso 1 1 calc R U . . .
C5_2 C 0.0551(16) 0.2913(7) 0.3458(6) 0.101(4) Uani 1 1 d . U . . .
O6_2 O -0.0039(9) 0.2542(4) 0.3198(4) 0.095(3) Uani 1 1 d . U . . .
N7_2 N 0.1768(7) 0.2470(3) 0.3082(3) 0.092(3) Uani 1 1 d G U . . .
C8_2 C 0.1559(7) 0.2945(4) 0.3380(3) 0.092(3) Uani 1 1 d G U . . .
C9_2 C 0.2266(9) 0.3399(3) 0.3558(4) 0.121(5) Uani 1 1 d G U . . .
H9_2 H 0.212615 0.371647 0.375676 0.145 Uiso 1 1 calc R U . . .
C10_2 C 0.3182(8) 0.3377(4) 0.3438(4) 0.127(5) Uani 1 1 d G U . . .
H10_2 H 0.365535 0.368072 0.355719 0.152 Uiso 1 1 calc R U . . .
C11_2 C 0.3391(7) 0.2902(5) 0.3140(4) 0.115(5) Uani 1 1 d G U . . .
H11_2 H 0.400420 0.288757 0.306046 0.138 Uiso 1 1 calc R U . . .
C12_2 C 0.2684(8) 0.2448(4) 0.2962(3) 0.091(3) Uani 1 1 d G U . . .
N13_2 N 0.2427(7) 0.1059(3) 0.2261(4) 0.100(3) Uani 1 1 d G U . . .
N14_2 N 0.2058(6) 0.1508(4) 0.2539(4) 0.091(3) Uani 1 1 d G U . . .
N15_2 N 0.2803(8) 0.1968(3) 0.2685(4) 0.113(4) Uani 1 1 d G U . . .
C16_2 C 0.3632(6) 0.1803(4) 0.2497(5) 0.111(4) Uani 1 1 d G U . . .
H16_2 H 0.422377 0.202379 0.253868 0.133 Uiso 1 1 calc R U . . .
C17_2 C 0.3400(7) 0.1241(4) 0.2235(5) 0.096(4) Uani 1 1 d G U . . .
C18_2 C 0.3840(9) 0.0951(6) 0.1933(6) 0.127(4) Uani 1 1 d G U . . .
C19_2 C 0.4270(11) 0.0490(6) 0.2162(5) 0.143(5) Uani 1 1 d G U . . .
H19_2 H 0.414129 0.036726 0.249705 0.172 Uiso 1 1 calc R U . . .
C20_2 C 0.4893(10) 0.0213(5) 0.1890(7) 0.172(6) Uani 1 1 d G U . . .
H20_2 H 0.518127 -0.009515 0.204397 0.206 Uiso 1 1 calc R U . . .
C21_2 C 0.5086(9) 0.0397(6) 0.1390(7) 0.155(6) Uani 1 1 d G U . . .
H21_2 H 0.550260 0.021126 0.120802 0.187 Uiso 1 1 calc R U . . .
C22_2 C 0.4655(10) 0.0857(6) 0.1160(5) 0.146(6) Uani 1 1 d G U . . .
H22_2 H 0.478394 0.098008 0.082514 0.175 Uiso 1 1 calc R U . . .
C23_2 C 0.4032(9) 0.1134(5) 0.1432(6) 0.128(4) Uani 1 1 d G U . . .
C24_2 C 0.3587(9) 0.1631(5) 0.1201(5) 0.130(4) Uani 1 1 d G U . . .
C25_2 C 0.2617(9) 0.1568(5) 0.1011(5) 0.123(5) Uani 1 1 d G U . . .
H25_2 H 0.226579 0.120440 0.099500 0.147 Uiso 1 1 calc R U . . .
C26_2 C 0.2173(7) 0.2050(6) 0.0846(5) 0.124(5) Uani 1 1 d G U . . .
H26_2 H 0.152373 0.200830 0.071930 0.149 Uiso 1 1 calc R U . . .
C27_2 C 0.2698(10) 0.2594(5) 0.0871(5) 0.125(4) Uani 1 1 d G U . . .
C28_2 C 0.3668(10) 0.2657(5) 0.1060(5) 0.137(5) Uani 1 1 d G U . . .
H28_2 H 0.401989 0.302052 0.107671 0.164 Uiso 1 1 calc R U . . .
C29_2 C 0.4113(7) 0.2175(6) 0.1226(5) 0.125(5) Uani 1 1 d G U . . .
H29_2 H 0.476197 0.221662 0.135241 0.150 Uiso 1 1 calc R U . . .
C30_2 C 0.2206(10) 0.3127(5) 0.0733(5) 0.131(5) Uani 1 1 d G U . . .
C31_2 C 0.2664(9) 0.3517(7) 0.0419(6) 0.164(6) Uani 1 1 d G U . . .
H31_2 H 0.322920 0.343845 0.030274 0.197 Uiso 1 1 calc R U . . .
C32_2 C 0.2278(11) 0.4026(6) 0.0278(6) 0.176(7) Uani 1 1 d G U . . .
H32_2 H 0.258457 0.428685 0.006706 0.211 Uiso 1 1 calc R U . . .
C33_2 C 0.1434(11) 0.4144(5) 0.0451(6) 0.174(7) Uani 1 1 d G U . . .
H33_2 H 0.117560 0.448388 0.035660 0.208 Uiso 1 1 calc R U . . .
C34_2 C 0.0976(9) 0.3754(6) 0.0766(5) 0.140(5) Uani 1 1 d G U . . .
H34_2 H 0.041125 0.383252 0.088183 0.169 Uiso 1 1 calc R U . . .
C35_2 C 0.1362(10) 0.3245(5) 0.0907(4) 0.122(4) Uani 1 1 d G U . . .
N36_2 N 0.0480(7) 0.2329(4) 0.1888(2) 0.090(3) Uani 1 1 d G U . . .
N37_2 N 0.1265(6) 0.2642(4) 0.1696(3) 0.094(3) Uani 1 1 d G U . . .
N38_2 N 0.0926(7) 0.2871(4) 0.1195(3) 0.102(4) Uani 1 1 d G U . . .
C39_2 C -0.0069(7) 0.2699(4) 0.1076(3) 0.098(4) Uani 1 1 d G U . . .
H39_2 H -0.046979 0.278970 0.077135 0.118 Uiso 1 1 calc R U . . .
C40_2 C -0.0344(6) 0.2364(4) 0.1505(3) 0.083(3) Uani 1 1 d G U . . .
N41_2 N -0.1237(6) 0.1863(3) 0.2072(3) 0.078(3) Uani 1 1 d G U . . .
C42_2 C -0.1206(6) 0.2139(4) 0.1589(3) 0.082(3) Uani 1 1 d G U . . .
C43_2 C -0.2043(8) 0.2182(4) 0.1241(3) 0.105(4) Uani 1 1 d G U . . .
H43_2 H -0.202308 0.236686 0.091804 0.126 Uiso 1 1 calc R U . . .
C44_2 C -0.2911(6) 0.1948(5) 0.1377(4) 0.116(4) Uani 1 1 d G U . . .
H44_2 H -0.347137 0.197696 0.114383 0.139 Uiso 1 1 calc R U . . .
C45_2 C -0.2942(6) 0.1672(5) 0.1860(4) 0.109(4) Uani 1 1 d G U . . .
H45_2 H -0.352231 0.151561 0.195029 0.130 Uiso 1 1 calc R U . . .
C46_2 C -0.2105(7) 0.1629(4) 0.2208(3) 0.094(3) Uani 1 1 d G U . . .
C47_2 C -0.2023(14) 0.1412(7) 0.2743(6) 0.094(4) Uani 1 1 d . U . . .
O48_2 O -0.1265(8) 0.1270(4) 0.2939(4) 0.092(3) Uani 1 1 d . U . . .
N49_2 N -0.2740(11) 0.1373(7) 0.2993(5) 0.111(4) Uani 1 1 d . U . . .
H49_2 H -0.326316 0.147283 0.282836 0.134 Uiso 1 1 calc R U . . .
C50_2 C -0.2736(15) 0.1178(10) 0.3518(8) 0.130(5) Uani 1 1 d . U . . .
H50_2 H -0.237014 0.084609 0.357416 0.156 Uiso 1 1 calc R U . . .
C51_2 C -0.2301(18) 0.1725(11) 0.3957(7) 0.157(7) Uani 1 1 d . U . . .
H51A_2 H -0.279232 0.196511 0.400460 0.235 Uiso 1 1 calc R U . . .
H51B_2 H -0.178888 0.195233 0.382333 0.235 Uiso 1 1 calc R U . . .
H51C_2 H -0.206724 0.157628 0.429836 0.235 Uiso 1 1 calc R U . . .
C52_2 C -0.3628(18) 0.1058(12) 0.3654(11) 0.176(8) Uani 1 1 d . U . . .
H52A_2 H -0.399929 0.136777 0.354828 0.264 Uiso 1 1 calc R U . . .
H52B_2 H -0.358299 0.102184 0.403792 0.264 Uiso 1 1 calc R U . . .
H52C_2 H -0.392915 0.070047 0.346980 0.264 Uiso 1 1 calc R U . . .
C1_3 C 0.3803(16) 0.4956(7) 0.9145(7) 0.120(6) Uani 1 1 d . U . . .
H1A_3 H 0.324910 0.489936 0.887354 0.181 Uiso 1 1 calc R U . . .
H1B_3 H 0.396609 0.536433 0.923641 0.181 Uiso 1 1 calc R U . . .
H1C_3 H 0.367195 0.475909 0.946251 0.181 Uiso 1 1 calc R U . . .
C2_3 C 0.4670(13) 0.4701(7) 0.8917(5) 0.097(4) Uani 1 1 d . U . . .
H2_3 H 0.455561 0.427524 0.888233 0.116 Uiso 1 1 calc R U . . .
C3_3 C 0.5575(17) 0.4880(10) 0.9247(6) 0.153(8) Uani 1 1 d . U . . .
H3A_3 H 0.607650 0.486026 0.903174 0.229 Uiso 1 1 calc R U . . .
H3B_3 H 0.566484 0.462704 0.954220 0.229 Uiso 1 1 calc R U . . .
H3C_3 H 0.558670 0.527190 0.938833 0.229 Uiso 1 1 calc R U . . .
N4_3 N 0.4678(8) 0.4941(4) 0.8370(3) 0.068(3) Uani 1 1 d . U . . .
H4_3 H 0.456518 0.529427 0.832043 0.082 Uiso 1 1 calc R U . . .
C5_3 C 0.4852(9) 0.4621(5) 0.7971(4) 0.057(2) Uani 1 1 d . U . . .
O6_3 O 0.5036(5) 0.4112(3) 0.8013(2) 0.0550(18) Uani 1 1 d . U . . .
N7_3 N 0.4839(5) 0.4458(2) 0.7021(2) 0.055(2) Uani 1 1 d G U . . .
C8_3 C 0.4753(6) 0.4863(3) 0.74296(17) 0.054(2) Uani 1 1 d G U . . .
C9_3 C 0.4640(7) 0.5434(2) 0.7307(2) 0.072(3) Uani 1 1 d G U . . .
H9_3 H 0.458296 0.570565 0.758007 0.087 Uiso 1 1 calc R U . . .
C10_3 C 0.4612(7) 0.5600(2) 0.6776(3) 0.076(3) Uani 1 1 d G U . . .
H10_3 H 0.453655 0.598164 0.669366 0.092 Uiso 1 1 calc R U . . .
C11_3 C 0.4698(7) 0.5194(3) 0.6367(2) 0.071(3) Uani 1 1 d G U . . .
H11_3 H 0.467919 0.530456 0.601210 0.086 Uiso 1 1 calc R U . . .
C12_3 C 0.4811(6) 0.4623(3) 0.64901(19) 0.063(3) Uani 1 1 d G U . . .
N13_3 N 0.4956(6) 0.3245(2) 0.5834(2) 0.070(3) Uani 1 1 d G U . . .
N14_3 N 0.4818(6) 0.3609(3) 0.62790(19) 0.065(2) Uani 1 1 d G U . . .
N15_3 N 0.4881(7) 0.4191(2) 0.6117(2) 0.082(3) Uani 1 1 d G U . . .
C16_3 C 0.5057(7) 0.4188(2) 0.5571(2) 0.067(3) Uani 1 1 d G U . . .
H16_3 H 0.512954 0.451144 0.536499 0.081 Uiso 1 1 calc R U . . .
C17_3 C 0.5103(7) 0.3603(3) 0.5397(2) 0.059(3) Uani 1 1 d G U . . .
C18_3 C 0.5236(7) 0.3361(3) 0.4938(3) 0.081(3) Uani 1 1 d G U . . .
C19_3 C 0.6061(7) 0.3559(3) 0.4734(3) 0.088(4) Uani 1 1 d G U . . .
H19_3 H 0.645258 0.388261 0.489898 0.106 Uiso 1 1 calc R U . . .
C20_3 C 0.6302(6) 0.3274(4) 0.4283(3) 0.093(4) Uani 1 1 d G U . . .
H20_3 H 0.685364 0.340605 0.414635 0.111 Uiso 1 1 calc R U . . .
C21_3 C 0.5717(8) 0.2790(4) 0.4037(3) 0.104(4) Uani 1 1 d G U . . .
H21_3 H 0.587776 0.259940 0.373483 0.124 Uiso 1 1 calc R U . . .
C22_3 C 0.4892(7) 0.2593(3) 0.4241(3) 0.096(4) Uani 1 1 d G U . . .
H22_3 H 0.450081 0.226929 0.407593 0.116 Uiso 1 1 calc R U . . .
C23_3 C 0.4652(6) 0.2878(4) 0.4692(3) 0.085(3) Uani 1 1 d G U . . .
C24_3 C 0.3696(6) 0.2715(3) 0.4851(3) 0.079(3) Uani 1 1 d G U . . .
C25_3 C 0.3081(7) 0.3130(2) 0.4908(3) 0.081(3) Uani 1 1 d G U . . .
H25_3 H 0.326964 0.351845 0.485396 0.097 Uiso 1 1 calc R U . . .
C26_3 C 0.2184(6) 0.2966(3) 0.5044(3) 0.080(3) Uani 1 1 d G U . . .
H26_3 H 0.177268 0.324456 0.508159 0.097 Uiso 1 1 calc R U . . .
C27_3 C 0.1902(6) 0.2386(3) 0.5124(3) 0.077(3) Uani 1 1 d G U . . .
C28_3 C 0.2517(7) 0.1971(2) 0.5068(3) 0.083(3) Uani 1 1 d G U . . .
H28_3 H 0.232892 0.158254 0.512150 0.100 Uiso 1 1 calc R U . . .
C29_3 C 0.3414(7) 0.2135(3) 0.4931(3) 0.081(3) Uani 1 1 d G U . . .
H29_3 H 0.382589 0.185642 0.489387 0.098 Uiso 1 1 calc R U . . .
C30_3 C 0.0954(6) 0.2215(4) 0.5309(3) 0.079(3) Uani 1 1 d G U . . .
C31_3 C 0.0739(7) 0.2514(3) 0.5760(3) 0.088(4) Uani 1 1 d G U . . .
H31_3 H 0.114963 0.283149 0.592056 0.106 Uiso 1 1 calc R U . . .
C32_3 C -0.0089(7) 0.2338(4) 0.5970(3) 0.093(4) Uani 1 1 d G U . . .
H32_3 H -0.023291 0.253832 0.627187 0.112 Uiso 1 1 calc R U . . .
C33_3 C -0.0703(6) 0.1863(4) 0.5730(3) 0.097(4) Uani 1 1 d G U . . .
H33_3 H -0.125695 0.174585 0.587104 0.117 Uiso 1 1 calc R U . . .
C34_3 C -0.0488(7) 0.1564(3) 0.5280(3) 0.091(4) Uani 1 1 d G U . . .
H34_3 H -0.089845 0.124654 0.511891 0.109 Uiso 1 1 calc R U . . .
C35_3 C 0.0340(7) 0.1740(4) 0.5069(3) 0.083(3) Uani 1 1 d G U . . .
N36_3 N 0.0625(7) 0.1434(3) 0.3707(2) 0.078(3) Uani 1 1 d G U . . .
N37_3 N 0.0607(7) 0.1819(2) 0.4160(3) 0.081(3) Uani 1 1 d G U . . .
N38_3 N 0.0456(7) 0.1479(3) 0.4608(2) 0.082(3) Uani 1 1 d G U . . .
C39_3 C 0.0381(8) 0.0884(3) 0.4433(3) 0.081(3) Uani 1 1 d G U . . .
H39_3 H 0.028097 0.056799 0.464592 0.098 Uiso 1 1 calc R U . . .
C40_3 C 0.0485(8) 0.0856(3) 0.3876(3) 0.077(3) Uani 1 1 d G U . . .
N41_3 N 0.0461(6) 0.0565(2) 0.2985(2) 0.068(3) Uani 1 1 d G U . . .
C42_3 C 0.0484(7) 0.0411(3) 0.3520(2) 0.069(3) Uani 1 1 d G U . . .
C43_3 C 0.0458(8) -0.0170(3) 0.3643(2) 0.083(3) Uani 1 1 d G U . . .
H43_3 H 0.047358 -0.027322 0.400020 0.099 Uiso 1 1 calc R U . . .
C44_3 C 0.0409(8) -0.0598(2) 0.3232(3) 0.086(4) Uani 1 1 d G U . . .
H44_3 H 0.039235 -0.098656 0.331435 0.103 Uiso 1 1 calc R U . . .
C45_3 C 0.0386(7) -0.0444(2) 0.2698(2) 0.069(3) Uani 1 1 d G U . . .
H45_3 H 0.035373 -0.072970 0.242274 0.083 Uiso 1 1 calc R U . . .
C46_3 C 0.0412(6) 0.0138(3) 0.25744(18) 0.060(3) Uani 1 1 d G U . . .
C47_3 C 0.0331(9) 0.0372(5) 0.2037(4) 0.062(3) Uani 1 1 d . U . . .
O48_3 O 0.0194(6) 0.0891(4) 0.1986(3) 0.065(2) Uani 1 1 d . U . . .
N49_3 N 0.0459(8) 0.0036(5) 0.1645(4) 0.074(3) Uani 1 1 d . U . . .
H49_3 H 0.049862 -0.032619 0.169628 0.089 Uiso 1 1 calc R U . . .
C50_3 C 0.0543(12) 0.0266(7) 0.1082(5) 0.089(4) Uani 1 1 d . U . . .
H50_3 H 0.066834 0.069119 0.110600 0.107 Uiso 1 1 calc R U . . .
C51_3 C 0.1335(12) 0.0006(7) 0.0870(6) 0.094(4) Uani 1 1 d . U . . .
H51A_3 H 0.114952 -0.040110 0.078251 0.141 Uiso 1 1 calc R U . . .
H51B_3 H 0.188985 0.005479 0.114135 0.141 Uiso 1 1 calc R U . . .
H51C_3 H 0.147514 0.019606 0.055126 0.141 Uiso 1 1 calc R U . . .
C52_3 C -0.0424(13) 0.0074(10) 0.0755(7) 0.128(6) Uani 1 1 d . U . . .
H52A_3 H -0.037989 0.009028 0.037585 0.192 Uiso 1 1 calc R U . . .
H52B_3 H -0.087243 0.032713 0.084699 0.192 Uiso 1 1 calc R U . . .
H52C_3 H -0.063390 -0.031725 0.083472 0.192 Uiso 1 1 calc R U . . .
Cl1_4 Cl 0.3837(4) 0.72082(17) 0.73878(16) 0.1070(14) Uani 1 1 d D U . . .
O2_4 O 0.4179(7) 0.7800(4) 0.7328(3) 0.084(3) Uani 1 1 d D U . . .
O3_4 O 0.4584(12) 0.6864(5) 0.7295(6) 0.167(5) Uani 1 1 d D U . . .
O4_4 O 0.3022(10) 0.7028(6) 0.7013(5) 0.190(7) Uani 1 1 d D U . . .
O5_4 O 0.3637(10) 0.7138(4) 0.7921(4) 0.132(5) Uani 1 1 d D U . . .
Cl1_5 Cl 0.4172(4) 0.6822(2) 0.97867(18) 0.1218(16) Uani 1 1 d D U . . .
O2_5 O 0.4694(11) 0.7463(5) 0.9833(6) 0.162(6) Uani 1 1 d D U . . .
O3_5 O 0.5010(12) 0.6378(6) 0.9687(8) 0.202(7) Uani 1 1 d D U . . .
O4_5 O 0.3391(12) 0.6707(8) 0.9263(6) 0.225(8) Uani 1 1 d D U . . .
O5_5 O 0.3795(14) 0.6631(7) 1.0327(5) 0.220(9) Uani 1 1 d D U . . .
Cl1_6 Cl -0.2440(7) 0.5581(5) 0.7717(4) 0.298(5) Uani 1 1 d D U . . .
O2_6 O -0.1318(5) 0.5952(3) 0.7784(3) 0.071(2) Uani 1 1 d D U . . .
O3_6 O -0.2514(7) 0.4967(3) 0.8073(4) 0.083(3) Uani 1 1 d D U . . .
O4_6 O -0.2699(8) 0.5327(3) 0.7065(3) 0.104(3) Uani 1 1 d D U . . .
O5_6 O -0.3135(6) 0.6034(3) 0.7990(3) 0.089(3) Uani 1 1 d D U . . .
Cl1_7 Cl 0.2894(4) 0.47538(17) 0.45780(18) 0.1157(16) Uani 1 1 d D U . . .
O2_7 O 0.2649(10) 0.5231(5) 0.4363(5) 0.172(6) Uani 1 1 d D U . . .
O3_7 O 0.3563(10) 0.4519(6) 0.4350(6) 0.183(6) Uani 1 1 d D U . . .
O4_7 O 0.2127(8) 0.4336(4) 0.4577(4) 0.123(4) Uani 1 1 d D U . . .
O5_7 O 0.3278(11) 0.4895(6) 0.5118(4) 0.172(6) Uani 1 1 d D U . . .
Cl1_8 Cl 0.0809(3) -0.22305(14) 0.26662(12) 0.0706(8) Uani 1 1 d D U . . .
O2_8 O 0.0004(7) -0.1918(3) 0.2705(3) 0.087(3) Uani 1 1 d D U . . .
O3_8 O 0.1542(7) -0.2036(4) 0.3095(4) 0.106(3) Uani 1 1 d D U . . .
O4_8 O 0.0512(6) -0.2832(3) 0.2705(3) 0.069(2) Uani 1 1 d D U . . .
O5_8 O 0.1125(7) -0.2128(4) 0.2163(3) 0.094(3) Uani 1 1 d D U . . .
Cl1_9 Cl 0.0573(3) -0.18278(19) 0.02054(16) 0.1023(13) Uani 1 1 d D U . . .
O2_9 O 0.0883(11) -0.1626(6) -0.0312(5) 0.162(6) Uani 1 1 d D U . . .
O3_9 O 0.1398(11) -0.1718(7) 0.0665(6) 0.197(7) Uani 1 1 d D U . . .
O4_9 O 0.0200(11) -0.2436(5) 0.0148(5) 0.155(6) Uani 1 1 d D U . . .
O5_9 O -0.0156(11) -0.1445(6) 0.0352(7) 0.183(6) Uani 1 1 d D U . . .
C1_10 C 0.2940(14) 0.9085(5) 0.9949(5) 0.114(5) Uani 1 1 d D U . . .
H1_10 H 0.232352 0.897905 1.006929 0.137 Uiso 1 1 calc R U . . .
Cl2_10 Cl 0.3565(4) 0.9610(2) 1.0411(2) 0.1238(16) Uani 1 1 d D U . . .
Cl3_10 Cl 0.3504(4) 0.8462(2) 0.99467(17) 0.1150(15) Uani 1 1 d D U . . .
Cl4_10 Cl 0.2707(4) 0.9340(2) 0.9308(2) 0.1312(18) Uani 1 1 d D U . . .
C1_11 C 0.173(2) 0.5881(6) 1.0091(5) 0.179(7) Uani 1 1 d D U . . .
H1_11 H 0.237411 0.603201 1.002803 0.215 Uiso 1 1 calc R U . . .
Cl2_11 Cl 0.1205(5) 0.6498(3) 1.0044(2) 0.160(2) Uani 1 1 d D U . . .
Cl3_11 Cl 0.1992(8) 0.5633(3) 1.0714(3) 0.208(4) Uani 1 1 d D U . . .
Cl4_11 Cl 0.1449(7) 0.5376(3) 0.9577(3) 0.193(3) Uani 1 1 d D U . . .
C1_12 C 0.2003(12) 0.4488(6) 0.5965(8) 0.154(6) Uani 1 1 d D U . . .
H1_12 H 0.237332 0.462101 0.568178 0.185 Uiso 1 1 calc R U . . .
Cl2_12 Cl 0.2155(7) 0.5026(3) 0.6468(4) 0.237(4) Uani 1 1 d D U . . .
Cl3_12 Cl 0.0844(5) 0.4323(4) 0.5676(3) 0.192(3) Uani 1 1 d D U . . .
Cl4_12 Cl 0.2466(5) 0.3892(2) 0.62365(19) 0.1382(19) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O6_3 2.452(7) . ?
La1 O6_1 2.457(8) . ?
La1 O48_1 2.487(9) . ?
La1 N36_1 2.568(6) . ?
La1 N14_3 2.602(5) . ?
La1 N7_1 2.652(5) . ?
La1 N15_1 2.653(4) . ?
La1 N41_1 2.675(6) . ?
La1 N7_3 2.684(5) . ?
La2 O48_3 2.435(8) . ?
La2 O6_2 2.525(10) . ?
La2 O48_2 2.553(11) . ?
La2 N36_3 2.573(5) . ?
La2 N14_2 2.577(8) . ?
La2 N36_2 2.613(6) . ?
La2 N7_2 2.653(7) . ?
La2 N41_3 2.665(5) . ?
La2 N41_2 2.671(7) . ?
C1_1 C2_1 1.48(2) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C2_1 N4_1 1.459(15) . ?
C2_1 C3_1 1.61(3) . ?
C2_1 H2_1 0.9800 . ?
C3_1 H3A_1 0.9600 . ?
C3_1 H3B_1 0.9600 . ?
C3_1 H3C_1 0.9600 . ?
N4_1 C5_1 1.286(15) . ?
N4_1 H4_1 0.8600 . ?
C5_1 O6_1 1.293(14) . ?
C5_1 C8_1 1.459(12) . ?
N7_1 C8_1 1.3900 . ?
N7_1 C12_1 1.3900 . ?
C8_1 C9_1 1.3900 . ?
C9_1 C10_1 1.3900 . ?
C9_1 H9_1 0.9300 . ?
C10_1 C11_1 1.3900 . ?
C10_1 H10_1 0.9300 . ?
C11_1 C12_1 1.3900 . ?
C11_1 H11_1 0.9300 . ?
C12_1 C16_1 1.330(7) . ?
N13_1 C18_1 1.321(8) . ?
N13_1 N14_1 1.4200 . ?
N13_1 C17_1 1.4200 . ?
N14_1 N15_1 1.4200 . ?
N15_1 C16_1 1.4200 . ?
C16_1 C17_1 1.4200 . ?
C17_1 H17_1 0.9300 . ?
C18_1 C19_1 1.3900 . ?
C18_1 C23_1 1.3900 . ?
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 C22_1 1.3900 . ?
C21_1 H21_1 0.9300 . ?
C22_1 C23_1 1.3900 . ?
C22_1 H22_1 0.9300 . ?
C23_1 C24_1 1.520(10) . ?
C24_1 C25_1 1.3900 . ?
C24_1 C29_1 1.3900 . ?
C25_1 C26_1 1.3900 . ?
C25_1 H25_1 0.9300 . ?
C26_1 C27_1 1.3900 . ?
C26_1 H26_1 0.9300 . ?
C27_1 C28_1 1.3900 . ?
C27_1 C30_1 1.477(11) . ?
C28_1 C29_1 1.3900 . ?
C28_1 H28_1 0.9300 . ?
C29_1 H29_1 0.9300 . ?
C30_1 C31_1 1.3900 . ?
C30_1 C35_1 1.3900 . ?
C31_1 C32_1 1.3900 . ?
C31_1 H31_1 0.9300 . ?
C32_1 C33_1 1.3900 . ?
C32_1 H32_1 0.9300 . ?
C33_1 C34_1 1.3900 . ?
C33_1 H33_1 0.9300 . ?
C34_1 C35_1 1.3900 . ?
C34_1 H34_1 0.9300 . ?
C35_1 N38_1 1.314(10) . ?
N36_1 N37_1 1.4200 . ?
N36_1 C40_1 1.4200 . ?
N37_1 N38_1 1.4200 . ?
N38_1 C39_1 1.4200 . ?
C39_1 C40_1 1.4200 . ?
C39_1 H39_1 0.9300 . ?
C40_1 C42_1 1.374(9) . ?
N41_1 C42_1 1.3900 . ?
N41_1 C46_1 1.3900 . ?
C42_1 C43_1 1.3900 . ?
C43_1 C44_1 1.3900 . ?
C43_1 H43_1 0.9300 . ?
C44_1 C45_1 1.3900 . ?
C44_1 H44_1 0.9300 . ?
C45_1 C46_1 1.3900 . ?
C45_1 H45_1 0.9300 . ?
C46_1 C47_1 1.444(17) . ?
C47_1 O48_1 1.248(16) . ?
C47_1 N49_1 1.394(19) . ?
N49_1 C50_1 1.41(2) . ?
N49_1 H49_1 0.8600 . ?
C50_1 C52_1 1.45(2) . ?
C50_1 C51_1 1.52(2) . ?
C50_1 H50_1 0.9800 . ?
C51_1 H51A_1 0.9600 . ?
C51_1 H51B_1 0.9600 . ?
C51_1 H51C_1 0.9600 . ?
C52_1 H52A_1 0.9600 . ?
C52_1 H52B_1 0.9600 . ?
C52_1 H52C_1 0.9600 . ?
C1_2 C2_2 1.51(3) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C2_2 C3_2 1.42(3) . ?
C2_2 N4_2 1.60(3) . ?
C2_2 H2_2 0.9800 . ?
C3_2 H3A_2 0.9600 . ?
C3_2 H3B_2 0.9600 . ?
C3_2 H3C_2 0.9600 . ?
N4_2 C5_2 1.319(19) . ?
N4_2 H4_2 0.8600 . ?
C5_2 O6_2 1.23(2) . ?
C5_2 C8_2 1.48(2) . ?
N7_2 C8_2 1.3900 . ?
N7_2 C12_2 1.3900 . ?
C8_2 C9_2 1.3900 . ?
C9_2 C10_2 1.3900 . ?
C9_2 H9_2 0.9300 . ?
C10_2 C11_2 1.3900 . ?
C10_2 H10_2 0.9300 . ?
C11_2 C12_2 1.3900 . ?
C11_2 H11_2 0.9300 . ?
C12_2 N15_2 1.330(10) . ?
N13_2 N14_2 1.4200 . ?
N13_2 C17_2 1.4200 . ?
N14_2 N15_2 1.4200 . ?
N15_2 C16_2 1.4200 . ?
C16_2 C17_2 1.4200 . ?
C16_2 H16_2 0.9300 . ?
C17_2 C18_2 1.270(12) . ?
C18_2 C19_2 1.3900 . ?
C18_2 C23_2 1.3900 . ?
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 C22_2 1.3900 . ?
C21_2 H21_2 0.9300 . ?
C22_2 C23_2 1.3900 . ?
C22_2 H22_2 0.9300 . ?
C23_2 C24_2 1.470(16) . ?
C24_2 C25_2 1.3900 . ?
C24_2 C29_2 1.3900 . ?
C25_2 C26_2 1.3900 . ?
C25_2 H25_2 0.9300 . ?
C26_2 C27_2 1.3900 . ?
C26_2 H26_2 0.9300 . ?
C27_2 C28_2 1.3900 . ?
C27_2 C30_2 1.513(16) . ?
C28_2 C29_2 1.3900 . ?
C28_2 H28_2 0.9300 . ?
C29_2 H29_2 0.9300 . ?
C30_2 C31_2 1.3900 . ?
C30_2 C35_2 1.3900 . ?
C31_2 C32_2 1.3900 . ?
C31_2 H31_2 0.9300 . ?
C32_2 C33_2 1.3900 . ?
C32_2 H32_2 0.9300 . ?
C33_2 C34_2 1.3900 . ?
C33_2 H33_2 0.9300 . ?
C34_2 C35_2 1.3900 . ?
C34_2 H34_2 0.9300 . ?
C35_2 N38_2 1.308(10) . ?
N36_2 N37_2 1.4200 . ?
N36_2 C40_2 1.4200 . ?
N37_2 N38_2 1.4200 . ?
N38_2 C39_2 1.4200 . ?
C39_2 C40_2 1.4200 . ?
C39_2 H39_2 0.9300 . ?
C40_2 C42_2 1.333(10) . ?
N41_2 C42_2 1.3900 . ?
N41_2 C46_2 1.3900 . ?
C42_2 C43_2 1.3900 . ?
C43_2 C44_2 1.3900 . ?
C43_2 H43_2 0.9300 . ?
C44_2 C45_2 1.3900 . ?
C44_2 H44_2 0.9300 . ?
C45_2 C46_2 1.3900 . ?
C45_2 H45_2 0.9300 . ?
C46_2 C47_2 1.440(16) . ?
C47_2 O48_2 1.207(18) . ?
C47_2 N49_2 1.27(2) . ?
N49_2 C50_2 1.40(2) . ?
N49_2 H49_2 0.8600 . ?
C50_2 C52_2 1.37(3) . ?
C50_2 C51_2 1.65(3) . ?
C50_2 H50_2 0.9800 . ?
C51_2 H51A_2 0.9600 . ?
C51_2 H51B_2 0.9600 . ?
C51_2 H51C_2 0.9600 . ?
C52_2 H52A_2 0.9600 . ?
C52_2 H52B_2 0.9600 . ?
C52_2 H52C_2 0.9600 . ?
C1_3 C2_3 1.60(3) . ?
C1_3 H1A_3 0.9600 . ?
C1_3 H1B_3 0.9600 . ?
C1_3 H1C_3 0.9600 . ?
C2_3 C3_3 1.44(2) . ?
C2_3 N4_3 1.496(15) . ?
C2_3 H2_3 0.9800 . ?
C3_3 H3A_3 0.9600 . ?
C3_3 H3B_3 0.9600 . ?
C3_3 H3C_3 0.9600 . ?
N4_3 C5_3 1.290(14) . ?
N4_3 H4_3 0.8600 . ?
C5_3 O6_3 1.242(13) . ?
C5_3 C8_3 1.476(11) . ?
N7_3 C8_3 1.3900 . ?
N7_3 C12_3 1.3900 . ?
C8_3 C9_3 1.3900 . ?
C9_3 C10_3 1.3900 . ?
C9_3 H9_3 0.9300 . ?
C10_3 C11_3 1.3900 . ?
C10_3 H10_3 0.9300 . ?
C11_3 C12_3 1.3900 . ?
C11_3 H11_3 0.9300 . ?
C12_3 N15_3 1.365(6) . ?
N13_3 C17_3 1.4200 . ?
N13_3 N14_3 1.4200 . ?
N14_3 N15_3 1.4200 . ?
N15_3 C16_3 1.4200 . ?
C16_3 C17_3 1.4200 . ?
C16_3 H16_3 0.9300 . ?
C17_3 C18_3 1.304(7) . ?
C18_3 C19_3 1.3900 . ?
C18_3 C23_3 1.3900 . ?
C19_3 C20_3 1.3900 . ?
C19_3 H19_3 0.9300 . ?
C20_3 C21_3 1.3900 . ?
C20_3 H20_3 0.9300 . ?
C21_3 C22_3 1.3900 . ?
C21_3 H21_3 0.9300 . ?
C22_3 C23_3 1.3900 . ?
C22_3 H22_3 0.9300 . ?
C23_3 C24_3 1.490(10) . ?
C24_3 C25_3 1.3900 . ?
C24_3 C29_3 1.3900 . ?
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 C30_3 1.512(10) . ?
C28_3 C29_3 1.3900 . ?
C28_3 H28_3 0.9300 . ?
C29_3 H29_3 0.9300 . ?
C30_3 C31_3 1.3900 . ?
C30_3 C35_3 1.3900 . ?
C31_3 C32_3 1.3900 . ?
C31_3 H31_3 0.9300 . ?
C32_3 C33_3 1.3900 . ?
C32_3 H32_3 0.9300 . ?
C33_3 C34_3 1.3900 . ?
C33_3 H33_3 0.9300 . ?
C34_3 C35_3 1.3900 . ?
C34_3 H34_3 0.9300 . ?
C35_3 N38_3 1.321(8) . ?
N36_3 C40_3 1.4200 . ?
N36_3 N37_3 1.4200 . ?
N37_3 N38_3 1.4200 . ?
N38_3 C39_3 1.4200 . ?
C39_3 C40_3 1.4200 . ?
C39_3 H39_3 0.9300 . ?
C40_3 C42_3 1.338(7) . ?
N41_3 C42_3 1.3900 . ?
N41_3 C46_3 1.3900 . ?
C42_3 C43_3 1.3900 . ?
C43_3 C44_3 1.3900 . ?
C43_3 H43_3 0.9300 . ?
C44_3 C45_3 1.3900 . ?
C44_3 H44_3 0.9300 . ?
C45_3 C46_3 1.3900 . ?
C45_3 H45_3 0.9300 . ?
C46_3 C47_3 1.461(12) . ?
C47_3 O48_3 1.246(13) . ?
C47_3 N49_3 1.276(14) . ?
N49_3 C50_3 1.536(16) . ?
N49_3 H49_3 0.8600 . ?
C50_3 C51_3 1.49(2) . ?
C50_3 C52_3 1.51(2) . ?
C50_3 H50_3 0.9800 . ?
C51_3 H51A_3 0.9600 . ?
C51_3 H51B_3 0.9600 . ?
C51_3 H51C_3 0.9600 . ?
C52_3 H52A_3 0.9600 . ?
C52_3 H52B_3 0.9600 . ?
C52_3 H52C_3 0.9600 . ?
Cl1_4 O4_4 1.402(11) . ?
Cl1_4 O5_4 1.413(9) . ?
Cl1_4 O2_4 1.426(8) . ?
Cl1_4 O3_4 1.439(13) . ?
Cl1_5 O2_5 1.582(10) . ?
Cl1_5 O5_5 1.584(11) . ?
Cl1_5 O4_5 1.587(12) . ?
Cl1_5 O3_5 1.699(14) . ?
Cl1_6 O4_6 1.686(11) . ?
Cl1_6 O3_6 1.706(13) . ?
Cl1_6 O5_6 1.710(11) . ?
Cl1_6 O2_6 1.718(11) . ?
Cl1_7 O2_7 1.306(10) . ?
Cl1_7 O3_7 1.336(14) . ?
Cl1_7 O4_7 1.380(10) . ?
Cl1_7 O5_7 1.395(11) . ?
Cl1_8 O3_8 1.410(9) . ?
Cl1_8 O5_8 1.413(8) . ?
Cl1_8 O4_8 1.424(7) . ?
Cl1_8 O2_8 1.438(9) . ?
Cl1_9 O4_9 1.446(10) . ?
Cl1_9 O2_9 1.498(11) . ?
Cl1_9 O5_9 1.514(12) . ?
Cl1_9 O3_9 1.518(14) . ?
C1_10 Cl4_10 1.726(11) . ?
C1_10 Cl2_10 1.727(12) . ?
C1_10 Cl3_10 1.730(12) . ?
C1_10 H1_10 0.9800 . ?
C1_11 Cl4_11 1.680(12) . ?
C1_11 Cl3_11 1.684(12) . ?
C1_11 Cl2_11 1.688(13) . ?
C1_11 H1_11 0.9800 . ?
C1_12 Cl3_12 1.706(14) . ?
C1_12 Cl2_12 1.713(13) . ?
C1_12 Cl4_12 1.716(14) . ?
C1_12 H1_12 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6_3 La1 O6_1 92.0(3) . . ?
O6_3 La1 O48_1 158.9(3) . . ?
O6_1 La1 O48_1 80.0(3) . . ?
O6_3 La1 N36_1 72.6(3) . . ?
O6_1 La1 N36_1 150.5(3) . . ?
O48_1 La1 N36_1 122.5(3) . . ?
O6_3 La1 N14_3 121.2(2) . . ?
O6_1 La1 N14_3 71.6(3) . . ?
O48_1 La1 N14_3 75.0(2) . . ?
N36_1 La1 N14_3 94.6(3) . . ?
O6_3 La1 N7_1 80.1(2) . . ?
O6_1 La1 N7_1 62.3(2) . . ?
O48_1 La1 N7_1 78.9(3) . . ?
N36_1 La1 N7_1 135.3(2) . . ?
N14_3 La1 N7_1 130.0(2) . . ?
O6_3 La1 N15_1 82.2(2) . . ?
O6_1 La1 N15_1 122.9(2) . . ?
O48_1 La1 N15_1 85.8(3) . . ?
N36_1 La1 N15_1 80.7(2) . . ?
N14_3 La1 N15_1 153.8(2) . . ?
N7_1 La1 N15_1 60.8(2) . . ?
O6_3 La1 N41_1 131.1(3) . . ?
O6_1 La1 N41_1 136.6(3) . . ?
O48_1 La1 N41_1 61.2(3) . . ?
N36_1 La1 N41_1 61.3(3) . . ?
N14_3 La1 N41_1 79.6(2) . . ?
N7_1 La1 N41_1 122.2(2) . . ?
N15_1 La1 N41_1 75.5(2) . . ?
O6_3 La1 N7_3 61.1(2) . . ?
O6_1 La1 N7_3 72.5(2) . . ?
O48_1 La1 N7_3 132.6(2) . . ?
N36_1 La1 N7_3 78.0(2) . . ?
N14_3 La1 N7_3 60.15(18) . . ?
N7_1 La1 N7_3 118.2(2) . . ?
N15_1 La1 N7_3 141.6(2) . . ?
N41_1 La1 N7_3 119.5(2) . . ?
O48_3 La2 O6_2 157.6(3) . . ?
O48_3 La2 O48_2 90.1(3) . . ?
O6_2 La2 O48_2 79.7(3) . . ?
O48_3 La2 N36_3 121.7(2) . . ?
O6_2 La2 N36_3 74.5(3) . . ?
O48_2 La2 N36_3 73.3(3) . . ?
O48_3 La2 N14_2 73.6(3) . . ?
O6_2 La2 N14_2 123.2(4) . . ?
O48_2 La2 N14_2 151.3(3) . . ?
N36_3 La2 N14_2 94.9(3) . . ?
O48_3 La2 N36_2 82.6(3) . . ?
O6_2 La2 N36_2 85.5(3) . . ?
O48_2 La2 N36_2 120.5(3) . . ?
N36_3 La2 N36_2 153.5(3) . . ?
N14_2 La2 N36_2 81.4(3) . . ?
O48_3 La2 N7_2 132.4(3) . . ?
O6_2 La2 N7_2 61.8(4) . . ?
O48_2 La2 N7_2 137.3(3) . . ?
N36_3 La2 N7_2 78.8(3) . . ?
N14_2 La2 N7_2 61.4(3) . . ?
N36_2 La2 N7_2 76.5(3) . . ?
O48_3 La2 N41_3 61.7(2) . . ?
O6_2 La2 N41_3 131.7(2) . . ?
O48_2 La2 N41_3 72.7(3) . . ?
N36_3 La2 N41_3 60.1(2) . . ?
N14_2 La2 N41_3 78.7(3) . . ?
N36_2 La2 N41_3 142.7(2) . . ?
N7_2 La2 N41_3 119.2(3) . . ?
O48_3 La2 N41_2 78.2(3) . . ?
O6_2 La2 N41_2 79.5(3) . . ?
O48_2 La2 N41_2 59.8(3) . . ?
N36_3 La2 N41_2 129.5(3) . . ?
N14_2 La2 N41_2 135.3(3) . . ?
N36_2 La2 N41_2 60.9(3) . . ?
N7_2 La2 N41_2 124.1(3) . . ?
N41_3 La2 N41_2 116.7(3) . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
N4_1 C2_1 C1_1 109.4(14) . . ?
N4_1 C2_1 C3_1 108.2(11) . . ?
C1_1 C2_1 C3_1 110.9(17) . . ?
N4_1 C2_1 H2_1 109.4 . . ?
C1_1 C2_1 H2_1 109.4 . . ?
C3_1 C2_1 H2_1 109.4 . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C5_1 N4_1 C2_1 124.5(12) . . ?
C5_1 N4_1 H4_1 117.7 . . ?
C2_1 N4_1 H4_1 117.7 . . ?
N4_1 C5_1 O6_1 122.4(11) . . ?
N4_1 C5_1 C8_1 120.3(11) . . ?
O6_1 C5_1 C8_1 117.3(9) . . ?
C5_1 O6_1 La1 124.8(7) . . ?
C8_1 N7_1 C12_1 120.0 . . ?
C8_1 N7_1 La1 117.6(3) . . ?
C12_1 N7_1 La1 122.2(3) . . ?
N7_1 C8_1 C9_1 120.0 . . ?
N7_1 C8_1 C5_1 113.6(6) . . ?
C9_1 C8_1 C5_1 126.4(6) . . ?
C10_1 C9_1 C8_1 120.0 . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C8_1 C9_1 H9_1 120.0 . . ?
C9_1 C10_1 C11_1 120.0 . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C11_1 C10_1 H10_1 120.0 . . ?
C10_1 C11_1 C12_1 120.0 . . ?
C10_1 C11_1 H11_1 120.0 . . ?
C12_1 C11_1 H11_1 120.0 . . ?
C16_1 C12_1 C11_1 124.5(5) . . ?
C16_1 C12_1 N7_1 115.2(5) . . ?
C11_1 C12_1 N7_1 120.0 . . ?
C18_1 N13_1 N14_1 124.5(6) . . ?
C18_1 N13_1 C17_1 127.0(6) . . ?
N14_1 N13_1 C17_1 108.0 . . ?
N13_1 N14_1 N15_1 108.0 . . ?
C16_1 N15_1 N14_1 108.0 . . ?
C16_1 N15_1 La1 117.5(3) . . ?
N14_1 N15_1 La1 133.8(3) . . ?
C12_1 C16_1 C17_1 129.5(5) . . ?
C12_1 C16_1 N15_1 122.4(5) . . ?
C17_1 C16_1 N15_1 108.0 . . ?
C16_1 C17_1 N13_1 108.0 . . ?
C16_1 C17_1 H17_1 126.0 . . ?
N13_1 C17_1 H17_1 126.0 . . ?
N13_1 C18_1 C19_1 116.5(7) . . ?
N13_1 C18_1 C23_1 123.4(7) . . ?
C19_1 C18_1 C23_1 120.0 . . ?
C18_1 C19_1 C20_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C20_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 . . ?
C20_1 C21_1 C22_1 120.0 . . ?
C20_1 C21_1 H21_1 120.0 . . ?
C22_1 C21_1 H21_1 120.0 . . ?
C23_1 C22_1 C21_1 120.0 . . ?
C23_1 C22_1 H22_1 120.0 . . ?
C21_1 C22_1 H22_1 120.0 . . ?
C22_1 C23_1 C18_1 120.0 . . ?
C22_1 C23_1 C24_1 117.6(7) . . ?
C18_1 C23_1 C24_1 122.3(7) . . ?
C25_1 C24_1 C29_1 120.0 . . ?
C25_1 C24_1 C23_1 122.0(7) . . ?
C29_1 C24_1 C23_1 117.9(7) . . ?
C24_1 C25_1 C26_1 120.0 . . ?
C24_1 C25_1 H25_1 120.0 . . ?
C26_1 C25_1 H25_1 120.0 . . ?
C27_1 C26_1 C25_1 120.0 . . ?
C27_1 C26_1 H26_1 120.0 . . ?
C25_1 C26_1 H26_1 120.0 . . ?
C28_1 C27_1 C26_1 120.0 . . ?
C28_1 C27_1 C30_1 119.3(7) . . ?
C26_1 C27_1 C30_1 120.3(7) . . ?
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 C24_1 120.0 . . ?
C28_1 C29_1 H29_1 120.0 . . ?
C24_1 C29_1 H29_1 120.0 . . ?
C31_1 C30_1 C35_1 120.0 . . ?
C31_1 C30_1 C27_1 120.8(9) . . ?
C35_1 C30_1 C27_1 119.2(9) . . ?
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 C33_1 120.0 . . ?
C31_1 C32_1 H32_1 120.0 . . ?
C33_1 C32_1 H32_1 120.0 . . ?
C34_1 C33_1 C32_1 120.0 . . ?
C34_1 C33_1 H33_1 120.0 . . ?
C32_1 C33_1 H33_1 120.0 . . ?
C33_1 C34_1 C35_1 120.0 . . ?
C33_1 C34_1 H34_1 120.0 . . ?
C35_1 C34_1 H34_1 120.0 . . ?
N38_1 C35_1 C34_1 120.8(9) . . ?
N38_1 C35_1 C30_1 119.2(9) . . ?
C34_1 C35_1 C30_1 120.0 . . ?
N37_1 N36_1 C40_1 108.0 . . ?
N37_1 N36_1 La1 130.6(4) . . ?
C40_1 N36_1 La1 120.9(4) . . ?
N36_1 N37_1 N38_1 108.0 . . ?
C35_1 N38_1 C39_1 130.3(7) . . ?
C35_1 N38_1 N37_1 121.5(7) . . ?
C39_1 N38_1 N37_1 108.0 . . ?
N38_1 C39_1 C40_1 108.0 . . ?
N38_1 C39_1 H39_1 126.0 . . ?
C40_1 C39_1 H39_1 126.0 . . ?
C42_1 C40_1 C39_1 130.8(7) . . ?
C42_1 C40_1 N36_1 121.2(7) . . ?
C39_1 C40_1 N36_1 108.0 . . ?
C42_1 N41_1 C46_1 120.0 . . ?
C42_1 N41_1 La1 121.7(4) . . ?
C46_1 N41_1 La1 118.1(4) . . ?
C40_1 C42_1 N41_1 114.0(7) . . ?
C40_1 C42_1 C43_1 125.9(7) . . ?
N41_1 C42_1 C43_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 . . ?
C45_1 C44_1 C43_1 120.0 . . ?
C45_1 C44_1 H44_1 120.0 . . ?
C43_1 C44_1 H44_1 120.0 . . ?
C44_1 C45_1 C46_1 120.0 . . ?
C44_1 C45_1 H45_1 120.0 . . ?
C46_1 C45_1 H45_1 120.0 . . ?
C45_1 C46_1 N41_1 120.0 . . ?
C45_1 C46_1 C47_1 127.1(8) . . ?
N41_1 C46_1 C47_1 112.9(8) . . ?
O48_1 C47_1 N49_1 120.9(15) . . ?
O48_1 C47_1 C46_1 120.0(13) . . ?
N49_1 C47_1 C46_1 119.1(12) . . ?
C47_1 O48_1 La1 125.9(10) . . ?
C47_1 N49_1 C50_1 124.4(13) . . ?
C47_1 N49_1 H49_1 117.8 . . ?
C50_1 N49_1 H49_1 117.8 . . ?
N49_1 C50_1 C52_1 111.9(15) . . ?
N49_1 C50_1 C51_1 108.5(15) . . ?
C52_1 C50_1 C51_1 113.9(15) . . ?
N49_1 C50_1 H50_1 107.4 . . ?
C52_1 C50_1 H50_1 107.4 . . ?
C51_1 C50_1 H50_1 107.4 . . ?
C50_1 C51_1 H51A_1 109.5 . . ?
C50_1 C51_1 H51B_1 109.5 . . ?
H51A_1 C51_1 H51B_1 109.5 . . ?
C50_1 C51_1 H51C_1 109.5 . . ?
H51A_1 C51_1 H51C_1 109.5 . . ?
H51B_1 C51_1 H51C_1 109.5 . . ?
C50_1 C52_1 H52A_1 109.5 . . ?
C50_1 C52_1 H52B_1 109.5 . . ?
H52A_1 C52_1 H52B_1 109.5 . . ?
C50_1 C52_1 H52C_1 109.5 . . ?
H52A_1 C52_1 H52C_1 109.5 . . ?
H52B_1 C52_1 H52C_1 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C3_2 C2_2 C1_2 116.4(18) . . ?
C3_2 C2_2 N4_2 116.4(18) . . ?
C1_2 C2_2 N4_2 108.2(19) . . ?
C3_2 C2_2 H2_2 104.8 . . ?
C1_2 C2_2 H2_2 104.8 . . ?
N4_2 C2_2 H2_2 104.8 . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C5_2 N4_2 C2_2 119.3(17) . . ?
C5_2 N4_2 H4_2 120.3 . . ?
C2_2 N4_2 H4_2 120.3 . . ?
O6_2 C5_2 N4_2 128(2) . . ?
O6_2 C5_2 C8_2 119.7(14) . . ?
N4_2 C5_2 C8_2 112.0(16) . . ?
C5_2 O6_2 La2 125.0(12) . . ?
C8_2 N7_2 C12_2 120.0 . . ?
C8_2 N7_2 La2 118.3(5) . . ?
C12_2 N7_2 La2 121.6(5) . . ?
N7_2 C8_2 C9_2 120.0 . . ?
N7_2 C8_2 C5_2 113.6(9) . . ?
C9_2 C8_2 C5_2 126.3(9) . . ?
C10_2 C9_2 C8_2 120.0 . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C11_2 C10_2 C9_2 120.0 . . ?
C11_2 C10_2 H10_2 120.0 . . ?
C9_2 C10_2 H10_2 120.0 . . ?
C12_2 C11_2 C10_2 120.0 . . ?
C12_2 C11_2 H11_2 120.0 . . ?
C10_2 C11_2 H11_2 120.0 . . ?
N15_2 C12_2 C11_2 125.4(9) . . ?
N15_2 C12_2 N7_2 114.6(9) . . ?
C11_2 C12_2 N7_2 120.0 . . ?
N14_2 N13_2 C17_2 108.0 . . ?
N13_2 N14_2 N15_2 108.0 . . ?
N13_2 N14_2 La2 132.2(5) . . ?
N15_2 N14_2 La2 119.3(5) . . ?
C12_2 N15_2 N14_2 122.4(9) . . ?
C12_2 N15_2 C16_2 129.6(9) . . ?
N14_2 N15_2 C16_2 108.0 . . ?
C17_2 C16_2 N15_2 108.0 . . ?
C17_2 C16_2 H16_2 126.0 . . ?
N15_2 C16_2 H16_2 126.0 . . ?
C18_2 C17_2 C16_2 131.7(9) . . ?
C18_2 C17_2 N13_2 119.2(10) . . ?
C16_2 C17_2 N13_2 108.0 . . ?
C17_2 C18_2 C19_2 116.6(13) . . ?
C17_2 C18_2 C23_2 122.5(13) . . ?
C19_2 C18_2 C23_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 . . ?
C22_2 C21_2 C20_2 120.0 . . ?
C22_2 C21_2 H21_2 120.0 . . ?
C20_2 C21_2 H21_2 120.0 . . ?
C21_2 C22_2 C23_2 120.0 . . ?
C21_2 C22_2 H22_2 120.0 . . ?
C23_2 C22_2 H22_2 120.0 . . ?
C22_2 C23_2 C18_2 120.0 . . ?
C22_2 C23_2 C24_2 120.7(11) . . ?
C18_2 C23_2 C24_2 119.3(11) . . ?
C25_2 C24_2 C29_2 120.0 . . ?
C25_2 C24_2 C23_2 119.7(10) . . ?
C29_2 C24_2 C23_2 120.0(10) . . ?
C26_2 C25_2 C24_2 120.0 . . ?
C26_2 C25_2 H25_2 120.0 . . ?
C24_2 C25_2 H25_2 120.0 . . ?
C25_2 C26_2 C27_2 120.0 . . ?
C25_2 C26_2 H26_2 120.0 . . ?
C27_2 C26_2 H26_2 120.0 . . ?
C28_2 C27_2 C26_2 120.0 . . ?
C28_2 C27_2 C30_2 119.6(10) . . ?
C26_2 C27_2 C30_2 120.2(10) . . ?
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 C24_2 120.0 . . ?
C28_2 C29_2 H29_2 120.0 . . ?
C24_2 C29_2 H29_2 120.0 . . ?
C31_2 C30_2 C35_2 120.0 . . ?
C31_2 C30_2 C27_2 115.5(10) . . ?
C35_2 C30_2 C27_2 124.5(10) . . ?
C30_2 C31_2 C32_2 120.0 . . ?
C30_2 C31_2 H31_2 120.0 . . ?
C32_2 C31_2 H31_2 120.0 . . ?
C33_2 C32_2 C31_2 120.0 . . ?
C33_2 C32_2 H32_2 120.0 . . ?
C31_2 C32_2 H32_2 120.0 . . ?
C34_2 C33_2 C32_2 120.0 . . ?
C34_2 C33_2 H33_2 120.0 . . ?
C32_2 C33_2 H33_2 120.0 . . ?
C33_2 C34_2 C35_2 120.0 . . ?
C33_2 C34_2 H34_2 120.0 . . ?
C35_2 C34_2 H34_2 120.0 . . ?
N38_2 C35_2 C34_2 120.3(11) . . ?
N38_2 C35_2 C30_2 119.7(11) . . ?
C34_2 C35_2 C30_2 120.0 . . ?
N37_2 N36_2 C40_2 108.0 . . ?
N37_2 N36_2 La2 132.6(5) . . ?
C40_2 N36_2 La2 119.0(5) . . ?
N36_2 N37_2 N38_2 108.0 . . ?
C35_2 N38_2 C39_2 121.8(9) . . ?
C35_2 N38_2 N37_2 129.5(9) . . ?
C39_2 N38_2 N37_2 108.0 . . ?
C40_2 C39_2 N38_2 108.0 . . ?
C40_2 C39_2 H39_2 126.0 . . ?
N38_2 C39_2 H39_2 126.0 . . ?
C42_2 C40_2 C39_2 129.9(8) . . ?
C42_2 C40_2 N36_2 121.9(7) . . ?
C39_2 C40_2 N36_2 108.0 . . ?
C42_2 N41_2 C46_2 120.0 . . ?
C42_2 N41_2 La2 121.2(4) . . ?
C46_2 N41_2 La2 118.4(4) . . ?
C40_2 C42_2 C43_2 124.6(7) . . ?
C40_2 C42_2 N41_2 115.4(7) . . ?
C43_2 C42_2 N41_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 . . ?
C45_2 C44_2 C43_2 120.0 . . ?
C45_2 C44_2 H44_2 120.0 . . ?
C43_2 C44_2 H44_2 120.0 . . ?
C46_2 C45_2 C44_2 120.0 . . ?
C46_2 C45_2 H45_2 120.0 . . ?
C44_2 C45_2 H45_2 120.0 . . ?
C45_2 C46_2 N41_2 120.0 . . ?
C45_2 C46_2 C47_2 126.7(10) . . ?
N41_2 C46_2 C47_2 113.0(10) . . ?
O48_2 C47_2 N49_2 122.2(16) . . ?
O48_2 C47_2 C46_2 118.1(15) . . ?
N49_2 C47_2 C46_2 119.7(15) . . ?
C47_2 O48_2 La2 126.0(11) . . ?
C47_2 N49_2 C50_2 124.5(16) . . ?
C47_2 N49_2 H49_2 117.7 . . ?
C50_2 N49_2 H49_2 117.7 . . ?
C52_2 C50_2 N49_2 113.3(19) . . ?
C52_2 C50_2 C51_2 100.6(19) . . ?
N49_2 C50_2 C51_2 108.7(17) . . ?
C52_2 C50_2 H50_2 111.3 . . ?
N49_2 C50_2 H50_2 111.3 . . ?
C51_2 C50_2 H50_2 111.3 . . ?
C50_2 C51_2 H51A_2 109.5 . . ?
C50_2 C51_2 H51B_2 109.5 . . ?
H51A_2 C51_2 H51B_2 109.5 . . ?
C50_2 C51_2 H51C_2 109.5 . . ?
H51A_2 C51_2 H51C_2 109.5 . . ?
H51B_2 C51_2 H51C_2 109.5 . . ?
C50_2 C52_2 H52A_2 109.5 . . ?
C50_2 C52_2 H52B_2 109.5 . . ?
H52A_2 C52_2 H52B_2 109.5 . . ?
C50_2 C52_2 H52C_2 109.5 . . ?
H52A_2 C52_2 H52C_2 109.5 . . ?
H52B_2 C52_2 H52C_2 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C3_3 C2_3 N4_3 109.1(12) . . ?
C3_3 C2_3 C1_3 113.0(15) . . ?
N4_3 C2_3 C1_3 104.8(14) . . ?
C3_3 C2_3 H2_3 109.9 . . ?
N4_3 C2_3 H2_3 109.9 . . ?
C1_3 C2_3 H2_3 109.9 . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C5_3 N4_3 C2_3 120.2(12) . . ?
C5_3 N4_3 H4_3 119.9 . . ?
C2_3 N4_3 H4_3 119.9 . . ?
O6_3 C5_3 N4_3 123.6(10) . . ?
O6_3 C5_3 C8_3 118.7(8) . . ?
N4_3 C5_3 C8_3 117.6(11) . . ?
C5_3 O6_3 La1 128.8(6) . . ?
C8_3 N7_3 C12_3 120.0 . . ?
C8_3 N7_3 La1 117.9(3) . . ?
C12_3 N7_3 La1 122.1(3) . . ?
C9_3 C8_3 N7_3 120.0 . . ?
C9_3 C8_3 C5_3 127.2(6) . . ?
N7_3 C8_3 C5_3 112.7(6) . . ?
C10_3 C9_3 C8_3 120.0 . . ?
C10_3 C9_3 H9_3 120.0 . . ?
C8_3 C9_3 H9_3 120.0 . . ?
C9_3 C10_3 C11_3 120.0 . . ?
C9_3 C10_3 H10_3 120.0 . . ?
C11_3 C10_3 H10_3 120.0 . . ?
C10_3 C11_3 C12_3 120.0 . . ?
C10_3 C11_3 H11_3 120.0 . . ?
C12_3 C11_3 H11_3 120.0 . . ?
N15_3 C12_3 C11_3 124.3(5) . . ?
N15_3 C12_3 N7_3 115.6(5) . . ?
C11_3 C12_3 N7_3 120.0 . . ?
C17_3 N13_3 N14_3 108.0 . . ?
N15_3 N14_3 N13_3 108.0 . . ?
N15_3 N14_3 La1 121.9(3) . . ?
N13_3 N14_3 La1 126.7(3) . . ?
C12_3 N15_3 N14_3 118.3(5) . . ?
C12_3 N15_3 C16_3 133.6(5) . . ?
N14_3 N15_3 C16_3 108.0 . . ?
N15_3 C16_3 C17_3 108.0 . . ?
N15_3 C16_3 H16_3 126.0 . . ?
C17_3 C16_3 H16_3 126.0 . . ?
C18_3 C17_3 N13_3 119.0(6) . . ?
C18_3 C17_3 C16_3 133.0(6) . . ?
N13_3 C17_3 C16_3 108.0 . . ?
C17_3 C18_3 C19_3 117.3(7) . . ?
C17_3 C18_3 C23_3 122.3(7) . . ?
C19_3 C18_3 C23_3 120.0 . . ?
C20_3 C19_3 C18_3 120.0 . . ?
C20_3 C19_3 H19_3 120.0 . . ?
C18_3 C19_3 H19_3 120.0 . . ?
C19_3 C20_3 C21_3 120.0 . . ?
C19_3 C20_3 H20_3 120.0 . . ?
C21_3 C20_3 H20_3 120.0 . . ?
C22_3 C21_3 C20_3 120.0 . . ?
C22_3 C21_3 H21_3 120.0 . . ?
C20_3 C21_3 H21_3 120.0 . . ?
C21_3 C22_3 C23_3 120.0 . . ?
C21_3 C22_3 H22_3 120.0 . . ?
C23_3 C22_3 H22_3 120.0 . . ?
C22_3 C23_3 C18_3 120.0 . . ?
C22_3 C23_3 C24_3 118.8(6) . . ?
C18_3 C23_3 C24_3 120.6(6) . . ?
C25_3 C24_3 C29_3 120.0 . . ?
C25_3 C24_3 C23_3 120.9(6) . . ?
C29_3 C24_3 C23_3 119.0(6) . . ?
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 . . ?
C28_3 C27_3 C26_3 120.0 . . ?
C28_3 C27_3 C30_3 120.0(6) . . ?
C26_3 C27_3 C30_3 119.9(6) . . ?
C27_3 C28_3 C29_3 120.0 . . ?
C27_3 C28_3 H28_3 120.0 . . ?
C29_3 C28_3 H28_3 120.0 . . ?
C28_3 C29_3 C24_3 120.0 . . ?
C28_3 C29_3 H29_3 120.0 . . ?
C24_3 C29_3 H29_3 120.0 . . ?
C31_3 C30_3 C35_3 120.0 . . ?
C31_3 C30_3 C27_3 118.2(6) . . ?
C35_3 C30_3 C27_3 121.6(6) . . ?
C32_3 C31_3 C30_3 120.0 . . ?
C32_3 C31_3 H31_3 120.0 . . ?
C30_3 C31_3 H31_3 120.0 . . ?
C31_3 C32_3 C33_3 120.0 . . ?
C31_3 C32_3 H32_3 120.0 . . ?
C33_3 C32_3 H32_3 120.0 . . ?
C34_3 C33_3 C32_3 120.0 . . ?
C34_3 C33_3 H33_3 120.0 . . ?
C32_3 C33_3 H33_3 120.0 . . ?
C33_3 C34_3 C35_3 120.0 . . ?
C33_3 C34_3 H34_3 120.0 . . ?
C35_3 C34_3 H34_3 120.0 . . ?
N38_3 C35_3 C34_3 117.2(8) . . ?
N38_3 C35_3 C30_3 122.4(7) . . ?
C34_3 C35_3 C30_3 120.0 . . ?
C40_3 N36_3 N37_3 108.0 . . ?
C40_3 N36_3 La2 121.3(4) . . ?
N37_3 N36_3 La2 127.6(4) . . ?
N38_3 N37_3 N36_3 108.0 . . ?
C35_3 N38_3 N37_3 119.4(6) . . ?
C35_3 N38_3 C39_3 132.4(6) . . ?
N37_3 N38_3 C39_3 108.0 . . ?
C40_3 C39_3 N38_3 108.0 . . ?
C40_3 C39_3 H39_3 126.0 . . ?
N38_3 C39_3 H39_3 126.0 . . ?
C42_3 C40_3 N36_3 119.3(6) . . ?
C42_3 C40_3 C39_3 132.7(6) . . ?
N36_3 C40_3 C39_3 108.0 . . ?
C42_3 N41_3 C46_3 120.0 . . ?
C42_3 N41_3 La2 122.2(3) . . ?
C46_3 N41_3 La2 117.6(3) . . ?
C40_3 C42_3 N41_3 114.7(5) . . ?
C40_3 C42_3 C43_3 125.3(5) . . ?
N41_3 C42_3 C43_3 120.0 . . ?
C42_3 C43_3 C44_3 120.0 . . ?
C42_3 C43_3 H43_3 120.0 . . ?
C44_3 C43_3 H43_3 120.0 . . ?
C43_3 C44_3 C45_3 120.0 . . ?
C43_3 C44_3 H44_3 120.0 . . ?
C45_3 C44_3 H44_3 120.0 . . ?
C46_3 C45_3 C44_3 120.0 . . ?
C46_3 C45_3 H45_3 120.0 . . ?
C44_3 C45_3 H45_3 120.0 . . ?
C45_3 C46_3 N41_3 120.0 . . ?
C45_3 C46_3 C47_3 127.2(6) . . ?
N41_3 C46_3 C47_3 112.7(6) . . ?
O48_3 C47_3 N49_3 123.4(10) . . ?
O48_3 C47_3 C46_3 119.4(9) . . ?
N49_3 C47_3 C46_3 117.1(11) . . ?
C47_3 O48_3 La2 127.6(7) . . ?
C47_3 N49_3 C50_3 121.2(11) . . ?
C47_3 N49_3 H49_3 119.4 . . ?
C50_3 N49_3 H49_3 119.4 . . ?
C51_3 C50_3 C52_3 113.4(13) . . ?
C51_3 C50_3 N49_3 108.2(12) . . ?
C52_3 C50_3 N49_3 104.0(13) . . ?
C51_3 C50_3 H50_3 110.3 . . ?
C52_3 C50_3 H50_3 110.3 . . ?
N49_3 C50_3 H50_3 110.3 . . ?
C50_3 C51_3 H51A_3 109.5 . . ?
C50_3 C51_3 H51B_3 109.5 . . ?
H51A_3 C51_3 H51B_3 109.5 . . ?
C50_3 C51_3 H51C_3 109.5 . . ?
H51A_3 C51_3 H51C_3 109.5 . . ?
H51B_3 C51_3 H51C_3 109.5 . . ?
C50_3 C52_3 H52A_3 109.5 . . ?
C50_3 C52_3 H52B_3 109.5 . . ?
H52A_3 C52_3 H52B_3 109.5 . . ?
C50_3 C52_3 H52C_3 109.5 . . ?
H52A_3 C52_3 H52C_3 109.5 . . ?
H52B_3 C52_3 H52C_3 109.5 . . ?
O4_4 Cl1_4 O5_4 110.1(8) . . ?
O4_4 Cl1_4 O2_4 111.2(7) . . ?
O5_4 Cl1_4 O2_4 109.6(5) . . ?
O4_4 Cl1_4 O3_4 109.5(7) . . ?
O5_4 Cl1_4 O3_4 109.1(7) . . ?
O2_4 Cl1_4 O3_4 107.3(7) . . ?
O2_5 Cl1_5 O5_5 113.1(6) . . ?
O2_5 Cl1_5 O4_5 112.2(8) . . ?
O5_5 Cl1_5 O4_5 113.6(8) . . ?
O2_5 Cl1_5 O3_5 106.2(7) . . ?
O5_5 Cl1_5 O3_5 105.9(8) . . ?
O4_5 Cl1_5 O3_5 104.9(7) . . ?
O4_6 Cl1_6 O3_6 103.6(7) . . ?
O4_6 Cl1_6 O5_6 121.3(8) . . ?
O3_6 Cl1_6 O5_6 105.6(7) . . ?
O4_6 Cl1_6 O2_6 106.1(7) . . ?
O3_6 Cl1_6 O2_6 114.3(7) . . ?
O5_6 Cl1_6 O2_6 106.3(7) . . ?
O2_7 Cl1_7 O3_7 114.0(8) . . ?
O2_7 Cl1_7 O4_7 112.6(8) . . ?
O3_7 Cl1_7 O4_7 108.8(7) . . ?
O2_7 Cl1_7 O5_7 107.4(8) . . ?
O3_7 Cl1_7 O5_7 106.5(9) . . ?
O4_7 Cl1_7 O5_7 107.1(7) . . ?
O3_8 Cl1_8 O5_8 110.1(6) . . ?
O3_8 Cl1_8 O4_8 110.0(5) . . ?
O5_8 Cl1_8 O4_8 110.7(5) . . ?
O3_8 Cl1_8 O2_8 109.3(6) . . ?
O5_8 Cl1_8 O2_8 108.9(5) . . ?
O4_8 Cl1_8 O2_8 107.8(5) . . ?
O4_9 Cl1_9 O2_9 110.7(6) . . ?
O4_9 Cl1_9 O5_9 112.2(7) . . ?
O2_9 Cl1_9 O5_9 107.7(8) . . ?
O4_9 Cl1_9 O3_9 111.0(8) . . ?
O2_9 Cl1_9 O3_9 110.0(7) . . ?
O5_9 Cl1_9 O3_9 105.1(7) . . ?
Cl4_10 C1_10 Cl2_10 112.5(8) . . ?
Cl4_10 C1_10 Cl3_10 111.9(8) . . ?
Cl2_10 C1_10 Cl3_10 111.2(8) . . ?
Cl4_10 C1_10 H1_10 107.0 . . ?
Cl2_10 C1_10 H1_10 107.0 . . ?
Cl3_10 C1_10 H1_10 107.0 . . ?
Cl4_11 C1_11 Cl3_11 116.4(9) . . ?
Cl4_11 C1_11 Cl2_11 118.0(10) . . ?
Cl3_11 C1_11 Cl2_11 117.1(9) . . ?
Cl4_11 C1_11 H1_11 99.8 . . ?
Cl3_11 C1_11 H1_11 99.8 . . ?
Cl2_11 C1_11 H1_11 99.8 . . ?
Cl3_12 C1_12 Cl2_12 113.0(10) . . ?
Cl3_12 C1_12 Cl4_12 111.6(11) . . ?
Cl2_12 C1_12 Cl4_12 107.6(9) . . ?
Cl3_12 C1_12 H1_12 108.2 . . ?
Cl2_12 C1_12 H1_12 108.2 . . ?
Cl4_12 C1_12 H1_12 108.2 . . ?

_refine_diff_density_max         4.159
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.224




# start Validation Reply Form
_vrf_PLAT084_1_sq_s              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: The presence of a large number of highly disordered solvent molecules 
in the unit cell causes this alert.
;
# 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_mo_CR260_1_CHCl3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2213035'
loop_
_audit_author_name
_audit_author_address
'Ran Chen'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2022-11-21 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         ?
_chemical_formula_sum            'C44 H37 Cl3 F9 La N10 O11 S3'
_chemical_formula_weight         1394.28

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7462(13)
_cell_length_b                   15.4664(16)
_cell_length_c                   16.5928(18)
_cell_angle_alpha                63.002(3)
_cell_angle_beta                 80.962(3)
_cell_angle_gamma                70.020(3)
_cell_volume                     2739.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.93

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.137
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_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            96755
_diffrn_reflns_av_unetI/netI     0.1787
_diffrn_reflns_av_R_equivalents  0.4715
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         26.032
_diffrn_reflns_theta_full        25.242
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10787
_reflns_number_gt                6841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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)+(0.0638P)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_number_reflns         10787
_refine_ls_number_parameters     734
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1955
_refine_ls_wR_factor_gt          0.1742
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_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
La01 La 0.28726(3) 0.55589(3) 0.60742(3) 0.02185(15) Uani 1 1 d . . . . .
C1_1 C 0.3549(7) 0.9100(7) 0.5630(6) 0.044(2) Uani 1 1 d . . . . .
H1A_1 H 0.376209 0.863155 0.534491 0.066 Uiso 1 1 calc R U . . .
H1B_1 H 0.422163 0.917805 0.576914 0.066 Uiso 1 1 calc R U . . .
H1C_1 H 0.307455 0.976616 0.521649 0.066 Uiso 1 1 calc R U . . .
C2_1 C 0.2576(7) 0.9327(7) 0.6999(6) 0.044(2) Uani 1 1 d . . . . .
H2A_1 H 0.212782 1.001738 0.660529 0.067 Uiso 1 1 calc R U . . .
H2B_1 H 0.324283 0.935662 0.719618 0.067 Uiso 1 1 calc R U . . .
H2C_1 H 0.213278 0.902583 0.752815 0.067 Uiso 1 1 calc R U . . .
C3_1 C 0.2921(6) 0.8681(6) 0.6485(5) 0.0332(18) Uani 1 1 d . . . . .
H3_1 H 0.222494 0.864133 0.631693 0.040 Uiso 1 1 calc R U . . .
N4_1 N 0.3566(5) 0.7635(5) 0.7103(4) 0.0302(15) Uani 1 1 d . . . . .
H4_1 H 0.392406 0.754915 0.755867 0.036 Uiso 1 1 calc R U . . .
C5_1 C 0.3620(6) 0.6821(6) 0.6991(5) 0.0282(17) Uani 1 1 d . . . . .
O6_1 O 0.3278(4) 0.6895(4) 0.6290(3) 0.0292(12) Uani 1 1 d . . . . .
N7_1 N 0.3607(5) 0.5114(5) 0.7709(4) 0.0283(14) Uani 1 1 d . . . . .
C8_1 C 0.3993(6) 0.5786(6) 0.7769(5) 0.0288(17) Uani 1 1 d . . . . .
C9_1 C 0.4612(7) 0.5559(6) 0.8496(5) 0.038(2) Uani 1 1 d . . . . .
H9_1 H 0.486443 0.606014 0.851632 0.046 Uiso 1 1 calc R U . . .
C10_1 C 0.4854(7) 0.4573(7) 0.9198(5) 0.042(2) Uani 1 1 d . . . . .
H10_1 H 0.530667 0.438349 0.969143 0.051 Uiso 1 1 calc R U . . .
C11_1 C 0.4428(6) 0.3876(6) 0.9167(5) 0.0348(19) Uani 1 1 d . . . . .
H11_1 H 0.456930 0.320707 0.964312 0.042 Uiso 1 1 calc R U . . .
C12_1 C 0.3787(6) 0.4180(6) 0.8421(5) 0.0274(17) Uani 1 1 d . . . . .
N13_1 N 0.2881(5) 0.3782(5) 0.7515(4) 0.0269(14) Uani 1 1 d . . . . .
N14_1 N 0.2495(5) 0.3064(4) 0.7562(4) 0.0261(13) Uani 1 1 d . . . . .
N15_1 N 0.2676(5) 0.2330(4) 0.8413(4) 0.0238(13) Uani 1 1 d . . . . .
C16_1 C 0.3194(5) 0.2570(5) 0.8909(4) 0.0200(15) Uani 1 1 d . . . . .
H16_1 H 0.340825 0.218722 0.952671 0.024 Uiso 1 1 calc R U . . .
C17_1 C 0.3330(5) 0.3481(5) 0.8314(4) 0.0218(15) Uani 1 1 d . . . . .
C18_1 C 0.2268(6) 0.1480(5) 0.8662(5) 0.0250(16) Uani 1 1 d . . . . .
C19_1 C 0.1246(6) 0.1702(6) 0.8305(5) 0.0294(17) Uani 1 1 d . . . . .
H19_1 H 0.085215 0.238231 0.791298 0.035 Uiso 1 1 calc R U . . .
C20_1 C 0.0803(6) 0.0903(6) 0.8535(5) 0.036(2) Uani 1 1 d . . . . .
H20_1 H 0.010579 0.103648 0.829425 0.044 Uiso 1 1 calc R U . . .
C21_1 C 0.1387(6) -0.0075(6) 0.9112(5) 0.037(2) Uani 1 1 d . . . . .
H21_1 H 0.108734 -0.061499 0.926323 0.044 Uiso 1 1 calc R U . . .
C22_1 C 0.2385(6) -0.0286(6) 0.9472(5) 0.0311(17) Uani 1 1 d . . . . .
H22_1 H 0.275814 -0.096378 0.988209 0.037 Uiso 1 1 calc R U . . .
C23_1 C 0.2870(6) 0.0493(6) 0.9241(5) 0.0266(16) Uani 1 1 d . . . . .
C24_1 C 0.3972(5) 0.0239(5) 0.9640(5) 0.0229(15) Uani 1 1 d . . . . .
C25_1 C 0.4878(6) 0.0408(5) 0.9073(5) 0.0273(16) Uani 1 1 d . . . . .
H25_1 H 0.480037 0.068078 0.843674 0.033 Uiso 1 1 calc R U . . .
C26_1 C 0.5889(6) 0.0178(6) 0.9442(5) 0.0286(17) Uani 1 1 d . . . . .
H26_1 H 0.650246 0.031014 0.905204 0.034 Uiso 1 1 calc R U . . .
C1_2 C 0.3465(8) 0.1607(7) 0.5468(8) 0.067(3) Uani 1 1 d . . . . .
H1A_2 H 0.292211 0.150205 0.519108 0.100 Uiso 1 1 calc R U . . .
H1B_2 H 0.333516 0.135067 0.612204 0.100 Uiso 1 1 calc R U . . .
H1C_2 H 0.422236 0.123885 0.535027 0.100 Uiso 1 1 calc R U . . .
C2_2 C 0.3482(9) 0.3195(9) 0.4060(7) 0.068(3) Uani 1 1 d . . . . .
H2A_2 H 0.284197 0.323077 0.377353 0.102 Uiso 1 1 calc R U . . .
H2B_2 H 0.416822 0.277136 0.389854 0.102 Uiso 1 1 calc R U . . .
H2C_2 H 0.353133 0.388285 0.384959 0.102 Uiso 1 1 calc R U . . .
C3_2 C 0.3334(6) 0.2735(6) 0.5066(5) 0.0345(18) Uani 1 1 d . . . . .
H3_2 H 0.391999 0.281887 0.533634 0.041 Uiso 1 1 calc R U . . .
N4_2 N 0.2222(5) 0.3245(5) 0.5353(4) 0.0320(15) Uani 1 1 d . . . . .
H4_2 H 0.165235 0.303353 0.538311 0.038 Uiso 1 1 calc R U . . .
C5_2 C 0.2070(6) 0.4011(5) 0.5564(4) 0.0231(16) Uani 1 1 d . . . . .
O6_2 O 0.2815(4) 0.4394(4) 0.5463(3) 0.0286(11) Uani 1 1 d . . . . .
N7_2 N 0.0973(5) 0.5069(4) 0.6268(4) 0.0221(13) Uani 1 1 d . . . . .
C8_2 C 0.0968(6) 0.4398(5) 0.5976(4) 0.0252(16) Uani 1 1 d . . . . .
C9_2 C 0.0052(6) 0.4065(6) 0.6098(5) 0.0344(19) Uani 1 1 d . . . . .
H9_2 H 0.006109 0.359449 0.587477 0.041 Uiso 1 1 calc R U . . .
C10_2 C -0.0876(6) 0.4422(6) 0.6546(5) 0.0330(19) Uani 1 1 d . . . . .
H10_2 H -0.151344 0.420246 0.663425 0.040 Uiso 1 1 calc R U . . .
C11_2 C -0.0862(6) 0.5093(6) 0.6858(5) 0.0275(17) Uani 1 1 d . . . . .
H11_2 H -0.148574 0.534566 0.717417 0.033 Uiso 1 1 calc R U . . .
C12_2 C 0.0092(5) 0.5405(5) 0.6705(4) 0.0222(15) Uani 1 1 d . . . . .
N13_2 N 0.1183(5) 0.6262(5) 0.6983(4) 0.0249(13) Uani 1 1 d . . . . .
N14_2 N 0.1118(5) 0.6873(4) 0.7353(4) 0.0229(13) Uani 1 1 d . . . . .
N15_2 N 0.0051(4) 0.7104(4) 0.7649(4) 0.0231(13) Uani 1 1 d . . . . .
C16_2 C -0.0538(6) 0.6629(5) 0.7487(5) 0.0247(16) Uani 1 1 d . . . . .
H16_2 H -0.129504 0.665858 0.764116 0.030 Uiso 1 1 calc R U . . .
C17_2 C 0.0177(5) 0.6098(5) 0.7056(4) 0.0214(15) Uani 1 1 d . . . . .
C18_2 C -0.0250(6) 0.7688(5) 0.8166(5) 0.0253(16) Uani 1 1 d . . . . .
C19_2 C -0.0417(6) 0.8714(6) 0.7737(5) 0.0327(18) Uani 1 1 d . . . . .
H19_2 H -0.030626 0.902961 0.710130 0.039 Uiso 1 1 calc R U . . .
C20_2 C -0.0744(6) 0.9300(6) 0.8212(5) 0.0312(18) Uani 1 1 d . . . . .
H20_2 H -0.084518 1.001251 0.791385 0.037 Uiso 1 1 calc R U . . .
C21_2 C -0.0918(6) 0.8831(6) 0.9123(5) 0.0305(17) Uani 1 1 d . . . . .
H21_2 H -0.113747 0.922283 0.946069 0.037 Uiso 1 1 calc R U . . .
C22_2 C -0.0780(6) 0.7800(6) 0.9560(5) 0.0296(17) Uani 1 1 d . . . . .
H22_2 H -0.093335 0.749900 1.018927 0.035 Uiso 1 1 calc R U . . .
C23_2 C -0.0419(5) 0.7185(6) 0.9094(5) 0.0262(16) Uani 1 1 d . . . . .
C24_2 C -0.0208(6) 0.6065(6) 0.9551(5) 0.0271(16) Uani 1 1 d . . . . .
C25_2 C 0.0835(6) 0.5395(6) 0.9475(5) 0.0316(18) Uani 1 1 d . . . . .
H25_2 H 0.140953 0.565944 0.911794 0.038 Uiso 1 1 calc R U . . .
C26_2 C 0.1025(6) 0.4350(6) 0.9919(5) 0.0308(17) Uani 1 1 d . . . . .
H26_2 H 0.173135 0.390733 0.985908 0.037 Uiso 1 1 calc R U . . .
C1_3 C 0.4049(7) 0.7516(7) 0.3004(6) 0.048(2) Uani 1 1 d . . . . .
F2_3 F 0.4922(5) 0.7691(4) 0.3163(4) 0.0624(15) Uani 1 1 d . . . . .
F3_3 F 0.3142(5) 0.8156(4) 0.3105(4) 0.084(2) Uani 1 1 d . . . . .
F4_3 F 0.4121(5) 0.7630(4) 0.2144(3) 0.0662(17) Uani 1 1 d . . . . .
S5_3 S 0.40605(15) 0.61861(15) 0.37406(12) 0.0318(5) Uani 1 1 d . . . . .
O6_3 O 0.3960(4) 0.6162(4) 0.4637(3) 0.0376(13) Uani 1 1 d . . . . .
O7_3 O 0.3157(5) 0.6077(5) 0.3455(4) 0.0547(18) Uani 1 1 d . . . . .
O8_3 O 0.5151(4) 0.5607(4) 0.3586(3) 0.0344(13) Uani 1 1 d . . . . .
C1_4 C 0.0415(7) 0.8840(6) 0.4746(5) 0.0364(19) Uani 1 1 d . . . . .
F2_4 F 0.0323(4) 0.8542(4) 0.5629(3) 0.0501(13) Uani 1 1 d . . . . .
F3_4 F -0.0480(4) 0.9635(3) 0.4356(3) 0.0502(13) Uani 1 1 d . . . . .
F4_4 F 0.1324(4) 0.9149(4) 0.4461(4) 0.0560(14) Uani 1 1 d . . . . .
S5_4 S 0.05141(16) 0.78207(15) 0.44484(13) 0.0302(4) Uani 1 1 d . . . . .
O6_4 O 0.1504(4) 0.7039(4) 0.4921(3) 0.0306(12) Uani 1 1 d . . . . .
O7_4 O -0.0498(5) 0.7550(5) 0.4840(4) 0.0437(15) Uani 1 1 d . . . . .
O8_4 O 0.0600(5) 0.8242(4) 0.3486(3) 0.0452(15) Uani 1 1 d . . . . .
C1_5 C 0.6132(7) 0.8889(7) 0.7352(6) 0.043(2) Uani 1 1 d . . . . .
F2_5 F 0.7102(5) 0.9033(5) 0.7237(4) 0.094(3) Uani 1 1 d . . . . .
F3_5 F 0.5366(6) 0.9692(4) 0.7404(4) 0.0741(18) Uani 1 1 d . . . . .
F4_5 F 0.5901(5) 0.8886(5) 0.6606(3) 0.0696(17) Uani 1 1 d . . . . .
S5_5 S 0.61049(16) 0.77048(15) 0.83344(13) 0.0329(5) Uani 1 1 d . . . . .
O6_5 O 0.6385(6) 0.7843(5) 0.9068(4) 0.0571(19) Uani 1 1 d . . . . .
O7_5 O 0.6939(5) 0.6943(5) 0.8112(4) 0.0561(17) Uani 1 1 d . . . . .
O8_5 O 0.4991(4) 0.7674(4) 0.8369(4) 0.0378(13) Uani 1 1 d . . . . .
C9_6 C 0.8069(9) 0.3377(6) 0.9422(5) 0.061(3) Uani 1 1 d D . . . .
H9_6 H 0.889705 0.316300 0.948706 0.073 Uiso 1 1 calc R U . . .
Cl10_6 Cl 0.7499(3) 0.2808(2) 1.05032(17) 0.0716(8) Uani 1 1 d D . . . .
Cl11_6 Cl 0.7799(3) 0.2967(2) 0.86935(19) 0.0844(10) Uani 1 1 d D . . . .
Cl12_6 Cl 0.7567(2) 0.47125(18) 0.89918(15) 0.0509(6) 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
La01 O6_2 2.461(5) . ?
La01 O6_1 2.475(5) . ?
La01 O6_4 2.507(5) . ?
La01 O6_3 2.511(5) . ?
La01 O8_3 2.517(5) 2_666 ?
La01 N13_2 2.639(6) . ?
La01 N13_1 2.700(6) . ?
La01 N7_2 2.706(5) . ?
La01 N7_1 2.715(6) . ?
C1_1 C3_1 1.495(11) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.507(11) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 N4_1 1.481(9) . ?
C3_1 H3_1 1.0000 . ?
N4_1 C5_1 1.332(9) . ?
N4_1 H4_1 0.8800 . ?
C5_1 O6_1 1.250(8) . ?
C5_1 C8_1 1.500(10) . ?
N7_1 C8_1 1.339(9) . ?
N7_1 C12_1 1.358(9) . ?
C8_1 C9_1 1.388(10) . ?
C9_1 C10_1 1.399(11) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.385(10) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.397(9) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C17_1 1.474(9) . ?
N13_1 N14_1 1.328(8) . ?
N13_1 C17_1 1.342(8) . ?
N14_1 N15_1 1.343(8) . ?
N15_1 C16_1 1.366(8) . ?
N15_1 C18_1 1.441(8) . ?
C16_1 C17_1 1.357(9) . ?
C16_1 H16_1 0.9500 . ?
C18_1 C19_1 1.384(9) . ?
C18_1 C23_1 1.393(10) . ?
C19_1 C20_1 1.405(10) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.379(11) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.363(10) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.412(10) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.500(9) . ?
C24_1 C26_1 1.372(10) 2_657 ?
C24_1 C25_1 1.388(10) . ?
C25_1 C26_1 1.377(9) . ?
C25_1 H25_1 0.9500 . ?
C26_1 H26_1 0.9500 . ?
C1_2 C3_2 1.515(12) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.498(12) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 N4_2 1.490(10) . ?
C3_2 H3_2 1.0000 . ?
N4_2 C5_2 1.327(9) . ?
N4_2 H4_2 0.8800 . ?
C5_2 O6_2 1.234(8) . ?
C5_2 C8_2 1.515(10) . ?
N7_2 C12_2 1.320(9) . ?
N7_2 C8_2 1.333(9) . ?
C8_2 C9_2 1.382(10) . ?
C9_2 C10_2 1.381(11) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.361(10) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.402(9) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C17_2 1.473(9) . ?
N13_2 N14_2 1.316(8) . ?
N13_2 C17_2 1.367(8) . ?
N14_2 N15_2 1.354(8) . ?
N15_2 C16_2 1.340(8) . ?
N15_2 C18_2 1.437(9) . ?
C16_2 C17_2 1.354(10) . ?
C16_2 H16_2 0.9500 . ?
C18_2 C19_2 1.364(10) . ?
C18_2 C23_2 1.395(10) . ?
C19_2 C20_2 1.381(11) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.367(10) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.378(11) . ?
C21_2 H21_2 0.9500 . ?
C22_2 C23_2 1.403(10) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.484(10) . ?
C24_2 C26_2 1.388(10) 2_567 ?
C24_2 C25_2 1.408(10) . ?
C25_2 C26_2 1.386(11) . ?
C25_2 H25_2 0.9500 . ?
C26_2 H26_2 0.9500 . ?
C1_3 F3_3 1.286(10) . ?
C1_3 F2_3 1.321(10) . ?
C1_3 F4_3 1.347(10) . ?
C1_3 S5_3 1.851(10) . ?
S5_3 O7_3 1.399(5) . ?
S5_3 O8_3 1.430(5) . ?
S5_3 O6_3 1.456(6) . ?
C1_4 F2_4 1.320(9) . ?
C1_4 F3_4 1.335(9) . ?
C1_4 F4_4 1.341(9) . ?
C1_4 S5_4 1.814(8) . ?
S5_4 O8_4 1.426(6) . ?
S5_4 O6_4 1.441(5) . ?
S5_4 O7_4 1.456(6) . ?
C1_5 F2_5 1.300(9) . ?
C1_5 F4_5 1.319(9) . ?
C1_5 F3_5 1.321(11) . ?
C1_5 S5_5 1.824(9) . ?
S5_5 O8_5 1.428(5) . ?
S5_5 O7_5 1.439(7) . ?
S5_5 O6_5 1.443(6) . ?
C9_6 Cl11_6 1.720(8) . ?
C9_6 Cl12_6 1.756(9) . ?
C9_6 Cl10_6 1.766(8) . ?
C9_6 H9_6 1.0000 . ?

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
O6_2 La01 O6_1 163.06(16) . . ?
O6_2 La01 O6_4 92.12(16) . . ?
O6_1 La01 O6_4 84.07(16) . . ?
O6_2 La01 O6_3 79.86(17) . . ?
O6_1 La01 O6_3 83.23(17) . . ?
O6_4 La01 O6_3 73.78(17) . . ?
O6_2 La01 O8_3 81.22(16) . 2_666 ?
O6_1 La01 O8_3 93.10(17) . 2_666 ?
O6_4 La01 O8_3 147.36(17) . 2_666 ?
O6_3 La01 O8_3 73.59(17) . 2_666 ?
O6_2 La01 N13_2 121.99(16) . . ?
O6_1 La01 N13_2 72.74(17) . . ?
O6_4 La01 N13_2 73.44(16) . . ?
O6_3 La01 N13_2 140.90(18) . . ?
O8_3 La01 N13_2 136.59(16) 2_666 . ?
O6_2 La01 N13_1 73.66(17) . . ?
O6_1 La01 N13_1 119.64(16) . . ?
O6_4 La01 N13_1 137.94(16) . . ?
O6_3 La01 N13_1 138.06(18) . . ?
O8_3 La01 N13_1 70.72(17) 2_666 . ?
N13_2 La01 N13_1 81.04(19) . . ?
O6_2 La01 N7_2 61.34(17) . . ?
O6_1 La01 N7_2 131.93(17) . . ?
O6_4 La01 N7_2 72.32(16) . . ?
O6_3 La01 N7_2 126.33(16) . . ?
O8_3 La01 N7_2 128.69(17) 2_666 . ?
N13_2 La01 N7_2 60.73(17) . . ?
N13_1 La01 N7_2 66.08(15) . . ?
O6_2 La01 N7_1 129.20(17) . . ?
O6_1 La01 N7_1 60.80(16) . . ?
O6_4 La01 N7_1 135.60(17) . . ?
O6_3 La01 N7_1 122.95(17) . . ?
O8_3 La01 N7_1 66.54(18) 2_666 . ?
N13_2 La01 N7_1 70.85(17) . . ?
N13_1 La01 N7_1 59.41(17) . . ?
N7_2 La01 N7_1 110.41(16) . . ?
C3_1 C1_1 H1A_1 109.5 . . ?
C3_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C3_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 H2A_1 109.5 . . ?
C3_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C3_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N4_1 C3_1 C1_1 111.6(7) . . ?
N4_1 C3_1 C2_1 108.3(6) . . ?
C1_1 C3_1 C2_1 114.2(7) . . ?
N4_1 C3_1 H3_1 107.4 . . ?
C1_1 C3_1 H3_1 107.4 . . ?
C2_1 C3_1 H3_1 107.4 . . ?
C5_1 N4_1 C3_1 122.2(6) . . ?
C5_1 N4_1 H4_1 118.9 . . ?
C3_1 N4_1 H4_1 118.9 . . ?
O6_1 C5_1 N4_1 122.2(7) . . ?
O6_1 C5_1 C8_1 118.7(6) . . ?
N4_1 C5_1 C8_1 118.8(6) . . ?
C5_1 O6_1 La01 127.5(5) . . ?
C8_1 N7_1 C12_1 117.8(6) . . ?
C8_1 N7_1 La01 118.0(4) . . ?
C12_1 N7_1 La01 123.2(4) . . ?
N7_1 C8_1 C9_1 123.4(7) . . ?
N7_1 C8_1 C5_1 112.2(6) . . ?
C9_1 C8_1 C5_1 124.3(7) . . ?
C8_1 C9_1 C10_1 118.3(7) . . ?
C8_1 C9_1 H9_1 120.9 . . ?
C10_1 C9_1 H9_1 120.9 . . ?
C11_1 C10_1 C9_1 119.3(7) . . ?
C11_1 C10_1 H10_1 120.3 . . ?
C9_1 C10_1 H10_1 120.3 . . ?
C10_1 C11_1 C12_1 118.5(7) . . ?
C10_1 C11_1 H11_1 120.8 . . ?
C12_1 C11_1 H11_1 120.8 . . ?
N7_1 C12_1 C11_1 122.5(6) . . ?
N7_1 C12_1 C17_1 114.9(6) . . ?
C11_1 C12_1 C17_1 122.4(7) . . ?
N14_1 N13_1 C17_1 109.0(6) . . ?
N14_1 N13_1 La01 127.9(4) . . ?
C17_1 N13_1 La01 123.0(4) . . ?
N13_1 N14_1 N15_1 106.4(5) . . ?
N14_1 N15_1 C16_1 110.9(5) . . ?
N14_1 N15_1 C18_1 117.7(5) . . ?
C16_1 N15_1 C18_1 131.3(6) . . ?
C17_1 C16_1 N15_1 104.0(6) . . ?
C17_1 C16_1 H16_1 128.0 . . ?
N15_1 C16_1 H16_1 128.0 . . ?
N13_1 C17_1 C16_1 109.6(6) . . ?
N13_1 C17_1 C12_1 118.2(6) . . ?
C16_1 C17_1 C12_1 132.0(6) . . ?
C19_1 C18_1 C23_1 122.3(6) . . ?
C19_1 C18_1 N15_1 116.4(6) . . ?
C23_1 C18_1 N15_1 121.3(6) . . ?
C18_1 C19_1 C20_1 118.7(7) . . ?
C18_1 C19_1 H19_1 120.6 . . ?
C20_1 C19_1 H19_1 120.6 . . ?
C21_1 C20_1 C19_1 119.5(6) . . ?
C21_1 C20_1 H20_1 120.3 . . ?
C19_1 C20_1 H20_1 120.3 . . ?
C22_1 C21_1 C20_1 121.4(7) . . ?
C22_1 C21_1 H21_1 119.3 . . ?
C20_1 C21_1 H21_1 119.3 . . ?
C21_1 C22_1 C23_1 120.8(7) . . ?
C21_1 C22_1 H22_1 119.6 . . ?
C23_1 C22_1 H22_1 119.6 . . ?
C18_1 C23_1 C22_1 117.3(6) . . ?
C18_1 C23_1 C24_1 123.1(6) . . ?
C22_1 C23_1 C24_1 119.7(6) . . ?
C26_1 C24_1 C25_1 119.2(6) 2_657 . ?
C26_1 C24_1 C23_1 121.3(6) 2_657 . ?
C25_1 C24_1 C23_1 119.5(6) . . ?
C26_1 C25_1 C24_1 119.4(6) . . ?
C26_1 C25_1 H25_1 120.3 . . ?
C24_1 C25_1 H25_1 120.3 . . ?
C24_1 C26_1 C25_1 121.4(7) 2_657 . ?
C24_1 C26_1 H26_1 119.3 2_657 . ?
C25_1 C26_1 H26_1 119.3 . . ?
C3_2 C1_2 H1A_2 109.5 . . ?
C3_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C3_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C3_2 C2_2 H2A_2 109.5 . . ?
C3_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C3_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
N4_2 C3_2 C2_2 112.4(7) . . ?
N4_2 C3_2 C1_2 107.6(7) . . ?
C2_2 C3_2 C1_2 112.8(8) . . ?
N4_2 C3_2 H3_2 107.9 . . ?
C2_2 C3_2 H3_2 107.9 . . ?
C1_2 C3_2 H3_2 107.9 . . ?
C5_2 N4_2 C3_2 121.7(6) . . ?
C5_2 N4_2 H4_2 119.1 . . ?
C3_2 N4_2 H4_2 119.1 . . ?
O6_2 C5_2 N4_2 121.9(7) . . ?
O6_2 C5_2 C8_2 119.0(6) . . ?
N4_2 C5_2 C8_2 119.1(6) . . ?
C5_2 O6_2 La01 127.6(5) . . ?
C12_2 N7_2 C8_2 119.1(6) . . ?
C12_2 N7_2 La01 122.4(4) . . ?
C8_2 N7_2 La01 118.3(5) . . ?
N7_2 C8_2 C9_2 121.7(7) . . ?
N7_2 C8_2 C5_2 113.1(6) . . ?
C9_2 C8_2 C5_2 125.1(7) . . ?
C10_2 C9_2 C8_2 119.4(7) . . ?
C10_2 C9_2 H9_2 120.3 . . ?
C8_2 C9_2 H9_2 120.3 . . ?
C11_2 C10_2 C9_2 118.9(7) . . ?
C11_2 C10_2 H10_2 120.6 . . ?
C9_2 C10_2 H10_2 120.6 . . ?
C10_2 C11_2 C12_2 118.7(7) . . ?
C10_2 C11_2 H11_2 120.6 . . ?
C12_2 C11_2 H11_2 120.6 . . ?
N7_2 C12_2 C11_2 122.2(6) . . ?
N7_2 C12_2 C17_2 116.4(6) . . ?
C11_2 C12_2 C17_2 121.4(7) . . ?
N14_2 N13_2 C17_2 109.8(6) . . ?
N14_2 N13_2 La01 127.8(4) . . ?
C17_2 N13_2 La01 122.2(4) . . ?
N13_2 N14_2 N15_2 105.5(5) . . ?
C16_2 N15_2 N14_2 111.6(6) . . ?
C16_2 N15_2 C18_2 129.4(6) . . ?
N14_2 N15_2 C18_2 118.5(5) . . ?
N15_2 C16_2 C17_2 105.3(6) . . ?
N15_2 C16_2 H16_2 127.4 . . ?
C17_2 C16_2 H16_2 127.4 . . ?
C16_2 C17_2 N13_2 107.9(6) . . ?
C16_2 C17_2 C12_2 134.1(6) . . ?
N13_2 C17_2 C12_2 118.0(6) . . ?
C19_2 C18_2 C23_2 122.1(7) . . ?
C19_2 C18_2 N15_2 119.6(6) . . ?
C23_2 C18_2 N15_2 118.1(6) . . ?
C18_2 C19_2 C20_2 120.9(7) . . ?
C18_2 C19_2 H19_2 119.5 . . ?
C20_2 C19_2 H19_2 119.5 . . ?
C21_2 C20_2 C19_2 118.4(7) . . ?
C21_2 C20_2 H20_2 120.8 . . ?
C19_2 C20_2 H20_2 120.8 . . ?
C20_2 C21_2 C22_2 121.2(7) . . ?
C20_2 C21_2 H21_2 119.4 . . ?
C22_2 C21_2 H21_2 119.4 . . ?
C21_2 C22_2 C23_2 121.4(7) . . ?
C21_2 C22_2 H22_2 119.3 . . ?
C23_2 C22_2 H22_2 119.3 . . ?
C18_2 C23_2 C22_2 116.0(7) . . ?
C18_2 C23_2 C24_2 121.2(7) . . ?
C22_2 C23_2 C24_2 122.8(7) . . ?
C26_2 C24_2 C25_2 118.2(7) 2_567 . ?
C26_2 C24_2 C23_2 120.9(7) 2_567 . ?
C25_2 C24_2 C23_2 120.8(7) . . ?
C26_2 C25_2 C24_2 120.1(7) . . ?
C26_2 C25_2 H25_2 119.9 . . ?
C24_2 C25_2 H25_2 119.9 . . ?
C25_2 C26_2 C24_2 121.7(7) . 2_567 ?
C25_2 C26_2 H26_2 119.2 . . ?
C24_2 C26_2 H26_2 119.2 2_567 . ?
F3_3 C1_3 F2_3 110.0(9) . . ?
F3_3 C1_3 F4_3 109.4(7) . . ?
F2_3 C1_3 F4_3 108.0(7) . . ?
F3_3 C1_3 S5_3 111.2(6) . . ?
F2_3 C1_3 S5_3 111.1(6) . . ?
F4_3 C1_3 S5_3 107.0(7) . . ?
O7_3 S5_3 O8_3 116.7(4) . . ?
O7_3 S5_3 O6_3 116.1(4) . . ?
O8_3 S5_3 O6_3 111.8(3) . . ?
O7_3 S5_3 C1_3 105.3(4) . . ?
O8_3 S5_3 C1_3 102.6(4) . . ?
O6_3 S5_3 C1_3 101.8(4) . . ?
S5_3 O6_3 La01 139.4(3) . . ?
S5_3 O8_3 La01 158.4(3) . 2_666 ?
F2_4 C1_4 F3_4 108.1(7) . . ?
F2_4 C1_4 F4_4 108.3(6) . . ?
F3_4 C1_4 F4_4 108.4(6) . . ?
F2_4 C1_4 S5_4 111.4(5) . . ?
F3_4 C1_4 S5_4 110.1(5) . . ?
F4_4 C1_4 S5_4 110.3(6) . . ?
O8_4 S5_4 O6_4 114.7(3) . . ?
O8_4 S5_4 O7_4 116.4(3) . . ?
O6_4 S5_4 O7_4 112.3(3) . . ?
O8_4 S5_4 C1_4 105.7(4) . . ?
O6_4 S5_4 C1_4 102.7(3) . . ?
O7_4 S5_4 C1_4 103.0(4) . . ?
S5_4 O6_4 La01 165.0(3) . . ?
F2_5 C1_5 F4_5 107.3(8) . . ?
F2_5 C1_5 F3_5 108.7(8) . . ?
F4_5 C1_5 F3_5 105.3(7) . . ?
F2_5 C1_5 S5_5 112.2(6) . . ?
F4_5 C1_5 S5_5 110.9(6) . . ?
F3_5 C1_5 S5_5 112.1(6) . . ?
O8_5 S5_5 O7_5 114.5(4) . . ?
O8_5 S5_5 O6_5 114.2(4) . . ?
O7_5 S5_5 O6_5 115.4(4) . . ?
O8_5 S5_5 C1_5 105.0(3) . . ?
O7_5 S5_5 C1_5 102.7(4) . . ?
O6_5 S5_5 C1_5 102.8(4) . . ?
Cl11_6 C9_6 Cl12_6 111.4(5) . . ?
Cl11_6 C9_6 Cl10_6 111.0(5) . . ?
Cl12_6 C9_6 Cl10_6 110.5(5) . . ?
Cl11_6 C9_6 H9_6 107.9 . . ?
Cl12_6 C9_6 H9_6 107.9 . . ?
Cl10_6 C9_6 H9_6 107.9 . . ?

_refine_diff_density_max         1.866
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.156



# start Validation Reply Form
_vrf_RINTA01_mo_CR260_1_CHCl3_0m_a 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystals of this giant supramolecular assembly diffract
very weakly in nature.
;
# end Validation Reply Form
