# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_la18
_database_code_depnum_ccdc_archive 'CCDC 2299004'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT722_la18                
;
PROBLEM: Angle   Calc      117.00, Rep     179(10) Dev...      62.00 Degree
RESPONSE: This relates to a bridging carbonate on one face of the polyhedron
;
_vrf_PLAT430_la18                
;
PROBLEM: Short Inter D...A Contact  O5       ..O14      .       2.59 Ang.
RESPONSE: This relates to disorder in the hydroxide and water crystallised near the cage
;
# Added during the CSD deposition process: Tuesday 03 October 2023 03:57 PM
# end Validation Reply Form

_audit_creation_date             2023-10-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        La18
_chemical_formula_moiety         
'C320 H420 Cl6 La18 N18 O69, Cl, 2(O), 12[C3H7NO]'
_chemical_formula_sum            'C356 H549 Cl7 La18 N30 O83'
_chemical_formula_weight         9325.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   32.5846(4)
_cell_length_b                   32.5846(4)
_cell_length_c                   34.4461(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     31673.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.84
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.508
_shelx_estimated_absorpt_T_min   0.111
_exptl_absorpt_coefficient_mu    9.799
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.3649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1293 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.4855.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9408
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            458160
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.344
_diffrn_reflns_theta_max         65.344
_diffrn_reflns_theta_min         3.132
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8434
_reflns_number_total             18091
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         18091
_refine_ls_number_restraints     470
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.3071
_refine_special_details          
'There is a high degree of disorder present in the structure but this has been modelled successfully in most cases. The crystals are of limited quality which poses additional problems, one of which is elongated thermal ellipsoids. This is present for all atoms but there was no obvious sign of twinning upon investigaiton. It was not possible to fully model disorder in one ligated DMF, or place H atoms on all disordered ligands and anions. The free OH and water of crystallisation appear to be disordered over two sites either side of the assembly and have been modelled at 0.5 occupancies. The OH position has a shorter O...O distance, indicated that this is indeed the case, with H bonding from the aqua ligands. Despite all of these challenges and limited crystal quality we have achieved an agreement index of 0.09.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C90 = O9-C93 = O12-C80 = O12-C83
 1.2 with sigma of 0.02
 N1-C93 = N1-C90 = N1-C94 = N1-C91 = N1-C95 = N1-C92
 1.45 with sigma of 0.02
 N4-C83 = N4-C81 = N4-C84 = N4-C82 = N4-C85 = N4-C80
 1.45 with sigma of 0.02
 C53-C50 = C56-C50 = C55-C50 = C52-C50 = C54-C50 = C51-C50
 1.54 with sigma of 0.02
 O8-C59 = O8-C58
 1.2 with sigma of 0.02
 N2-C57 = N2-C63 = N2-C58 = N7-C59 = N7-C62 = N7-C61
 1.45 with sigma of 0.02
 C58-C57
 2.5 with sigma of 0.04
 C57-C63
 2.5 with sigma of 0.04
 C63-C58
 2.5 with sigma of 0.04
 C59-C62
 2.5 with sigma of 0.04
 C62-C61
 2.5 with sigma of 0.04
 C61-C59
 2.5 with sigma of 0.04
 C54-C56
 2.54 with sigma of 0.04
 C54-C55
 2.54 with sigma of 0.04
 C56-C55
 2.54 with sigma of 0.04
 C36-C39 \\sim C36-C37 \\sim C36-C38 \\sim C36-C41 \\sim C36-C40 \\sim C36-C42
\\sim C36-C11
 with sigma of 0.02
 C93-C94 \\sim C94-C95 \\sim C91-C92
 with sigma of 0.04
 N1-C93 \\sim N1-C94 \\sim N1-C95 \\sim N1-C90 \\sim N1-C91 \\sim N1-C92
 with sigma of 0.02
 C29-C4 \\sim C29-C30 \\sim C29-C31 \\sim C29-C32 \\sim C29-C33 \\sim C29-C34
\\sim C29-C35
 with sigma of 0.02
 C30-C31 \\sim C30-C32 \\sim C31-C32 \\sim C33-C34 \\sim C33-C35 \\sim C34-C35
 with sigma of 0.04
 C29-C30 \\sim C29-C33
 with sigma of 0.02
 C29-C31 \\sim C29-C34
 with sigma of 0.02
 C29-C32 \\sim C29-C35
 with sigma of 0.02
 N4-C80 \\sim N4-C81 \\sim N4-C85 \\sim N4-C84 \\sim N4-C83 \\sim N4-C82
 with sigma of 0.02
 C43-C46 \\sim C43-C47
 with sigma of 0.02
 C43-C44 \\sim C43-C45 \\sim C43-C46 \\sim C43-C47 \\sim C43-C48 \\sim C43-C49
\\sim C43-C18
 with sigma of 0.02
 C43-C44 \\sim C43-C48
 with sigma of 0.02
 C43-C45 \\sim C43-C49
 with sigma of 0.02
 C50-C53 \\sim C50-C56
 with sigma of 0.02
 C50-C52 \\sim C50-C55
 with sigma of 0.02
 C50-C52 \\sim C50-C54 \\sim C50-C55 \\sim C50-C51 \\sim C50-C56 \\sim C50-C53
\\sim C50-C25
 with sigma of 0.02
 C50-C51 \\sim C50-C54
 with sigma of 0.02
3. Restrained planarity
 C58, N2, C63, C57
 with sigma of 0.1
 C62, C61, N7, C59
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O5) = Uanis(O28)
5. Rigid body (RIGU) restrains
 C36, C37, C38, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O9, N1, C93, C94, C95, C90, C91, C92
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O12, N4, C80, C81, C85, C84, C83, C82
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O11, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C43, C44, C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C50, C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O8, C58, N2, N7, C59, C61, C57, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C58(0.5) H58(0.5) N2(0.5) N7(0.5) C59(0.5) H59(0.5) C44(0.5)
 H44A(0.5) H44B(0.5) H44C(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C46(0.5)
 H46A(0.5) H46B(0.5) H46C(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) C57(0.5)
 H57A(0.5) H57B(0.5) H57C(0.5) C51(0.75) H51A(0.75) H51B(0.75) H51C(0.75)
 C52(0.75) H52A(0.75) H52B(0.75) H52C(0.75) C53(0.75) H53A(0.75) H53B(0.75)
 H53C(0.75) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C37(0.5) H37A(0.5) H37B(0.5)
 H37C(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C39(0.5) H39A(0.5) H39B(0.5)
 H39C(0.5) C80(0.5) H80(0.5) C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5) C85(0.5)
 H85A(0.5) H85B(0.5) H85C(0.5) C93(0.5) H93(0.5) C94(0.5) H94A(0.5) H94B(0.5)
 H94C(0.5) C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 H40C(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) C84(0.5) H84A(0.5) H84B(0.5) H84C(0.5) C83(0.5) H83(0.5) C90(0.5)
 H90(0.5) C91(0.5) H91A(0.5) H91B(0.5) H91C(0.5) C92(0.5) H92A(0.5) H92B(0.5)
 H92C(0.5) O5(0.166667) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C82(0.5)
 H82A(0.5) H82B(0.5) H82C(0.5) C62(0.25) O28(0.166667) C47(0.5) H47A(0.5)
 H47B(0.5) H47C(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C49(0.5) H49A(0.5)
 H49B(0.5) H49C(0.5) C54(0.25) H54A(0.25) H54B(0.25) H54C(0.25) C55(0.25)
 H55A(0.25) H55B(0.25) H55C(0.25) C56(0.25) H56A(0.25) H56B(0.25) H56C(0.25)
 C63(0.75)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C22(H22A,H22B)
7.b Me refined with riding coordinates:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C61(H61A,H61B,
 H61C), C57(H57A,H57B,H57C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C81(H81A,H81B,
 H81C), C85(H85A,H85B,H85C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C84(H84A,H84B,H84C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C82(H82A,H82B,H82C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C)
7.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C3(H3), C5(H5), C10(H10), C12(H12), C17(H17), C19(H19), C24(H24),
 C26(H26), C59(H59), C80(H80), C93(H93), C83(H83), C90(H90)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.82489(2) 0.41244(2) 0.32410(2) 0.1222(3) Uani 1 1 d . . . . .
La2 La 0.81274(3) 0.49237(3) 0.24999(2) 0.1434(3) Uani 1 1 d . . . . .
La3 La 0.72014(2) 0.27987(2) 0.35348(2) 0.1268(3) Uani 1 1 d . . . . .
O1 O 0.7997(2) 0.3487(2) 0.37048(14) 0.133(2) Uani 1 1 d . . . . .
O2 O 0.7999(2) 0.4515(2) 0.37046(14) 0.130(2) Uani 1 1 d . . . . .
O3 O 0.8693(3) 0.4984(3) 0.29787(16) 0.136(2) Uani 1 1 d . . . . .
O4 O 0.8695(3) 0.4983(3) 0.20226(15) 0.136(2) Uani 1 1 d . . . . .
O9 O 0.8982(3) 0.4490(3) 0.35947(15) 0.139(2) Uani 1 1 d D U . . .
O6 O 0.8279(4) 0.41396(19) 0.2500 0.144(3) Uani 1 2 d S T P . .
O7 O 0.7625(2) 0.3338(2) 0.29503(15) 0.1275(18) Uani 1 1 d . . . . .
O8 O 0.8639(3) 0.5767(4) 0.25003(19) 0.179(3) Uani 1 1 d D U . . .
C58 C 0.8729(13) 0.6156(8) 0.2382(9) 0.241(10) Uani 0.5 1 d D U P A 1
H58 H 0.8614 0.6236 0.2158 0.289 Uiso 0.5 1 calc R U P A 1
Cl10 Cl 0.76397(11) 0.52775(11) 0.30127(6) 0.1517(10) Uani 1 1 d . . . . .
O11 O 0.7118(2) 0.3561(2) 0.35531(14) 0.129(2) Uani 1 1 d . U . . .
O12 O 0.7571(3) 0.2433(3) 0.3943(2) 0.169(3) Uani 1 1 d D U . . .
O13 O 0.6658(2) 0.2373(2) 0.29469(15) 0.1284(18) Uani 1 1 d . . . . .
O14 O 0.7086(3) 0.2916(3) 0.42479(16) 0.165(3) Uani 1 1 d . . . . .
N1 N 0.9691(4) 0.4850(4) 0.3906(2) 0.175(3) Uani 1 1 d D U . . .
N2 N 0.9061(11) 0.6467(8) 0.2677(8) 0.248(8) Uani 0.5 1 d D U P A 1
N4 N 0.7883(5) 0.2119(5) 0.4344(3) 0.195(4) Uani 1 1 d D U . . .
N7 N 0.9079(11) 0.6486(9) 0.2302(8) 0.234(8) Uani 0.5 1 d D U P A 2
C1 C 0.8652(4) 0.3130(4) 0.3640(3) 0.140(3) Uani 1 1 d . . . . .
H1A H 0.8373 0.3036 0.3471 0.168 Uiso 1 1 calc R U . . .
H1B H 0.8660 0.2839 0.3708 0.168 Uiso 1 1 calc R U . . .
C2 C 0.8587(4) 0.3342(4) 0.4007(2) 0.125(3) Uani 1 1 d . . . . .
C3 C 0.8829(4) 0.3344(4) 0.4347(3) 0.146(4) Uani 1 1 d . . . . .
H3 H 0.9040 0.3223 0.4342 0.175 Uiso 1 1 calc R U . . .
C4 C 0.8754(4) 0.3532(4) 0.4699(2) 0.140(3) Uani 1 1 d D . . . .
C5 C 0.8449(4) 0.3709(4) 0.4706(2) 0.135(3) Uani 1 1 d . . . . .
H5 H 0.8386 0.3812 0.4945 0.162 Uiso 1 1 calc R U . . .
C6 C 0.8231(4) 0.3741(4) 0.4369(2) 0.126(3) Uani 1 1 d . . . . .
C7 C 0.8264(4) 0.3514(4) 0.4020(2) 0.129(3) Uani 1 1 d . . . . .
C8 C 0.7930(4) 0.3972(4) 0.4388(2) 0.126(3) Uani 1 1 d . . . . .
H8A H 0.7702 0.3859 0.4169 0.151 Uiso 1 1 calc R U . . .
H8B H 0.7747 0.3882 0.4633 0.151 Uiso 1 1 calc R U . . .
C9 C 0.8226(4) 0.4485(4) 0.4369(2) 0.125(3) Uani 1 1 d . . . . .
C10 C 0.8454(4) 0.4740(5) 0.4703(2) 0.135(3) Uani 1 1 d . . . . .
H10 H 0.8400 0.4576 0.4942 0.162 Uiso 1 1 calc R U . . .
C11 C 0.8757(4) 0.5228(5) 0.4696(3) 0.142(4) Uani 1 1 d D . . . .
C12 C 0.8833(4) 0.5489(4) 0.4343(3) 0.143(4) Uani 1 1 d . . . . .
H12 H 0.9048 0.5821 0.4333 0.171 Uiso 1 1 calc R U . . .
C13 C 0.8579(4) 0.5240(5) 0.4010(2) 0.130(3) Uani 1 1 d . . . . .
C14 C 0.8261(4) 0.4738(4) 0.4026(2) 0.129(3) Uani 1 1 d . . . . .
C15 C 0.8656(4) 0.5531(4) 0.3646(3) 0.140(3) Uani 1 1 d . . . . .
H15A H 0.8675 0.5833 0.3720 0.168 Uiso 1 1 calc R U . . .
H15B H 0.8377 0.5358 0.3475 0.168 Uiso 1 1 calc R U . . .
C16 C 0.9111(5) 0.5645(4) 0.3410(2) 0.137(3) Uani 1 1 d . . . . .
C17 C 0.9527(6) 0.6044(5) 0.3514(3) 0.166(5) Uani 1 1 d . . . . .
H17 H 0.9525 0.6225 0.3730 0.199 Uiso 1 1 calc R U . . .
C18 C 0.9962(5) 0.6196(4) 0.3311(3) 0.158(4) Uani 1 1 d D . . . .
C19 C 0.9938(5) 0.5920(5) 0.2998(3) 0.155(4) Uani 1 1 d . . . . .
H19 H 1.0223 0.6000 0.2864 0.186 Uiso 1 1 calc R U . . .
C20 C 0.9526(5) 0.5537(4) 0.2870(2) 0.147(4) Uani 1 1 d . . . . .
C21 C 0.9087(5) 0.5370(4) 0.3091(3) 0.142(4) Uani 1 1 d . . . . .
C22 C 0.9530(4) 0.5288(4) 0.2503(3) 0.153(4) Uani 1 1 d . . . . .
H22A H 0.9253 0.4963 0.2506 0.183 Uiso 1 1 calc R U . . .
H22B H 0.9818 0.5259 0.2502 0.183 Uiso 1 1 calc R U . . .
C23 C 0.9519(5) 0.5529(4) 0.2132(3) 0.147(4) Uani 1 1 d . . . . .
C24 C 0.9935(5) 0.5925(5) 0.2004(3) 0.155(4) Uani 1 1 d . . . . .
H24 H 1.0219 0.6016 0.2145 0.186 Uiso 1 1 calc R U . . .
C25 C 0.9957(5) 0.6192(4) 0.1684(3) 0.158(4) Uani 1 1 d D . . . .
C26 C 0.9524(6) 0.6043(5) 0.1479(3) 0.163(4) Uani 1 1 d . . . . .
H26 H 0.9523 0.6221 0.1262 0.196 Uiso 1 1 calc R U . . .
C27 C 0.9104(4) 0.5642(4) 0.1590(3) 0.138(3) Uani 1 1 d . . . . .
C28 C 0.9099(5) 0.5372(4) 0.1910(3) 0.142(4) Uani 1 1 d . . . . .
C29 C 0.8995(4) 0.3496(4) 0.5082(2) 0.172(4) Uani 1 1 d D U . . .
C59 C 0.8793(14) 0.6170(8) 0.2612(9) 0.238(9) Uani 0.5 1 d D U P A 2
H59 H 0.8737 0.6263 0.2858 0.286 Uiso 0.5 1 calc R U P A 2
C36 C 0.8996(4) 0.5499(5) 0.5082(3) 0.172(4) Uani 1 1 d D U . . .
C43 C 1.0439(4) 0.6616(4) 0.3446(3) 0.195(4) Uani 1 1 d D U . . .
C44 C 1.0493(12) 0.6920(10) 0.3795(7) 0.194(6) Uani 0.5 1 d D U P B 1
H44A H 1.0428 0.6731 0.4032 0.292 Uiso 0.5 1 calc R U P B 1
H44B H 1.0817 0.7190 0.3804 0.292 Uiso 0.5 1 calc R U P B 1
H44C H 1.0268 0.7036 0.3775 0.292 Uiso 0.5 1 calc R U P B 1
C45 C 1.0560(12) 0.7015(9) 0.3158(7) 0.196(6) Uani 0.5 1 d D U P B 1
H45A H 1.0549 0.6900 0.2893 0.294 Uiso 0.5 1 calc R U P B 1
H45B H 1.0331 0.7125 0.3183 0.294 Uiso 0.5 1 calc R U P B 1
H45C H 1.0880 0.7279 0.3212 0.294 Uiso 0.5 1 calc R U P B 1
C46 C 1.0901(9) 0.6596(13) 0.3489(8) 0.201(6) Uani 0.5 1 d D U P B 1
H46A H 1.0922 0.6406 0.3278 0.302 Uiso 0.5 1 calc R U P B 1
H46B H 1.1174 0.6918 0.3477 0.302 Uiso 0.5 1 calc R U P B 1
H46C H 1.0899 0.6452 0.3739 0.302 Uiso 0.5 1 calc R U P B 1
C61 C 0.8852(15) 0.6579(16) 0.1985(11) 0.303(19) Uani 0.5 1 d D U P A 2
H61A H 0.8508 0.6399 0.2021 0.455 Uiso 0.5 1 calc R U P A 2
H61B H 0.8959 0.6919 0.1977 0.455 Uiso 0.5 1 calc R U P A 2
H61C H 0.8936 0.6485 0.1741 0.455 Uiso 0.5 1 calc R U P A 2
C57 C 0.8868(14) 0.6565(14) 0.3010(10) 0.296(16) Uani 0.5 1 d D U P A 1
H57A H 0.8521 0.6388 0.2994 0.444 Uiso 0.5 1 calc R U P A 1
H57B H 0.8970 0.6470 0.3244 0.444 Uiso 0.5 1 calc R U P A 1
H57C H 0.8979 0.6905 0.3021 0.444 Uiso 0.5 1 calc R U P A 1
C50 C 1.0442(4) 0.6621(4) 0.1563(3) 0.181(4) Uani 1 1 d D U . . .
C51 C 1.0626(6) 0.6978(6) 0.1899(4) 0.175(5) Uani 0.75 1 d D U P C 1
H51A H 1.0655 0.6823 0.2133 0.263 Uiso 0.75 1 calc R U P C 1
H51B H 1.0937 0.7246 0.1830 0.263 Uiso 0.75 1 calc R U P C 1
H51C H 1.0404 0.7092 0.1948 0.263 Uiso 0.75 1 calc R U P C 1
C52 C 1.0381(6) 0.6823(6) 0.1180(3) 0.177(5) Uani 0.75 1 d D U P C 1
H52A H 1.0263 0.6576 0.0980 0.266 Uiso 0.75 1 calc R U P C 1
H52B H 1.0155 0.6934 0.1216 0.266 Uiso 0.75 1 calc R U P C 1
H52C H 1.0688 0.7088 0.1099 0.266 Uiso 0.75 1 calc R U P C 1
C53 C 1.0816(6) 0.6472(7) 0.1471(4) 0.187(5) Uani 0.75 1 d D U P C 1
H53A H 1.0875 0.6337 0.1704 0.281 Uiso 0.75 1 calc R U P C 1
H53B H 1.0697 0.6234 0.1263 0.281 Uiso 0.75 1 calc R U P C 1
H53C H 1.1111 0.6750 0.1387 0.281 Uiso 0.75 1 calc R U P C 1
C60 C 0.6667 0.3333 0.3553(3) 0.123(4) Uani 1 3 d S TU P . .
C30 C 0.9364(9) 0.3337(10) 0.4994(10) 0.182(6) Uani 0.5 1 d D U P D 1
H30A H 0.9203 0.3021 0.4877 0.273 Uiso 0.5 1 calc R U P D 1
H30B H 0.9605 0.3562 0.4815 0.273 Uiso 0.5 1 calc R U P D 1
H30C H 0.9517 0.3327 0.5237 0.273 Uiso 0.5 1 calc R U P D 1
C31 C 0.8588(10) 0.3123(9) 0.5346(8) 0.174(6) Uani 0.5 1 d D U P D 1
H31A H 0.8359 0.3227 0.5399 0.262 Uiso 0.5 1 calc R U P D 1
H31B H 0.8429 0.2816 0.5213 0.262 Uiso 0.5 1 calc R U P D 1
H31C H 0.8722 0.3091 0.5591 0.262 Uiso 0.5 1 calc R U P D 1
C32 C 0.9252(9) 0.4000(6) 0.5270(7) 0.165(5) Uani 0.5 1 d D U P D 1
H32A H 0.9021 0.4100 0.5325 0.248 Uiso 0.5 1 calc R U P D 1
H32B H 0.9405 0.3990 0.5512 0.248 Uiso 0.5 1 calc R U P D 1
H32C H 0.9492 0.4225 0.5090 0.248 Uiso 0.5 1 calc R U P D 1
C37 C 0.8624(11) 0.5340(17) 0.5421(8) 0.175(6) Uani 0.5 1 d D U P E 1
H37A H 0.8375 0.5412 0.5352 0.263 Uiso 0.5 1 calc R U P E 1
H37B H 0.8483 0.4999 0.5465 0.263 Uiso 0.5 1 calc R U P E 1
H37C H 0.8782 0.5511 0.5659 0.263 Uiso 0.5 1 calc R U P E 1
C38 C 0.9236(9) 0.6049(7) 0.5040(7) 0.166(5) Uani 0.5 1 d D U P E 1
H38A H 0.8996 0.6135 0.4975 0.250 Uiso 0.5 1 calc R U P E 1
H38B H 0.9389 0.6200 0.5286 0.250 Uiso 0.5 1 calc R U P E 1
H38C H 0.9475 0.6158 0.4834 0.250 Uiso 0.5 1 calc R U P E 1
C39 C 0.9396(10) 0.5389(14) 0.5186(10) 0.180(6) Uani 0.5 1 d D U P E 1
H39A H 0.9260 0.5046 0.5215 0.270 Uiso 0.5 1 calc R U P E 1
H39B H 0.9633 0.5505 0.4978 0.270 Uiso 0.5 1 calc R U P E 1
H39C H 0.9547 0.5547 0.5430 0.270 Uiso 0.5 1 calc R U P E 1
C80 C 0.7648(9) 0.2373(9) 0.4274(6) 0.179(7) Uani 0.5 1 d D U P F 1
H80 H 0.7552 0.2496 0.4483 0.215 Uiso 0.5 1 calc R U P F 1
C81 C 0.8041(14) 0.1945(14) 0.4024(7) 0.232(12) Uani 0.5 1 d D U P F 1
H81A H 0.8196 0.1776 0.4125 0.349 Uiso 0.5 1 calc R U P F 1
H81B H 0.7767 0.1728 0.3866 0.349 Uiso 0.5 1 calc R U P F 1
H81C H 0.8265 0.2212 0.3864 0.349 Uiso 0.5 1 calc R U P F 1
C85 C 0.7700(8) 0.2297(8) 0.4641(6) 0.169(6) Uani 0.5 1 d D U P F 2
H85A H 0.7777 0.2223 0.4897 0.254 Uiso 0.5 1 calc R U P F 2
H85B H 0.7845 0.2641 0.4614 0.254 Uiso 0.5 1 calc R U P F 2
H85C H 0.7356 0.2148 0.4614 0.254 Uiso 0.5 1 calc R U P F 2
C93 C 0.9411(6) 0.4701(11) 0.3565(5) 0.187(11) Uani 0.5 1 d D U P G 1
H93 H 0.9557 0.4765 0.3317 0.224 Uiso 0.5 1 calc R U P G 1
C94 C 1.0196(6) 0.5128(13) 0.3827(7) 0.238(17) Uani 0.5 1 d D U P G 1
H94A H 1.0246 0.5198 0.3549 0.357 Uiso 0.5 1 calc R U P G 1
H94B H 1.0332 0.5425 0.3974 0.357 Uiso 0.5 1 calc R U P G 1
H94C H 1.0349 0.4948 0.3906 0.357 Uiso 0.5 1 calc R U P G 1
C95 C 0.9631(11) 0.4756(15) 0.4308(4) 0.234(16) Uani 0.5 1 d D U P G 1
H95A H 0.9935 0.4949 0.4441 0.352 Uiso 0.5 1 calc R U P G 1
H95B H 0.9398 0.4834 0.4410 0.352 Uiso 0.5 1 calc R U P G 1
H95C H 0.9520 0.4420 0.4354 0.352 Uiso 0.5 1 calc R U P G 1
C40 C 0.8583(11) 0.5456(17) 0.5352(8) 0.175(6) Uani 0.5 1 d D U P E 2
H40A H 0.8435 0.5622 0.5232 0.263 Uiso 0.5 1 calc R U P E 2
H40B H 0.8345 0.5120 0.5386 0.263 Uiso 0.5 1 calc R U P E 2
H40C H 0.8713 0.5597 0.5606 0.263 Uiso 0.5 1 calc R U P E 2
C41 C 0.9389(10) 0.6010(7) 0.4954(9) 0.186(6) Uani 0.5 1 d D U P E 2
H41A H 0.9238 0.6178 0.4839 0.279 Uiso 0.5 1 calc R U P E 2
H41B H 0.9576 0.6186 0.5180 0.279 Uiso 0.5 1 calc R U P E 2
H41C H 0.9597 0.5985 0.4761 0.279 Uiso 0.5 1 calc R U P E 2
C42 C 0.9242(9) 0.5236(10) 0.5265(8) 0.165(5) Uani 0.5 1 d D U P E 2
H42A H 0.9398 0.5392 0.5508 0.248 Uiso 0.5 1 calc R U P E 2
H42B H 0.9004 0.4905 0.5317 0.248 Uiso 0.5 1 calc R U P E 2
H42C H 0.9479 0.5247 0.5083 0.248 Uiso 0.5 1 calc R U P E 2
C84 C 0.8103(16) 0.1835(15) 0.4287(10) 0.260(13) Uani 0.5 1 d D U P F 2
H84A H 0.8183 0.1756 0.4540 0.391 Uiso 0.5 1 calc R U P F 2
H84B H 0.7884 0.1543 0.4150 0.391 Uiso 0.5 1 calc R U P F 2
H84C H 0.8393 0.2014 0.4134 0.391 Uiso 0.5 1 calc R U P F 2
C83 C 0.7781(8) 0.2217(8) 0.3974(5) 0.159(5) Uani 0.5 1 d D U P F 2
H83 H 0.7876 0.2115 0.3750 0.190 Uiso 0.5 1 calc R U P F 2
C90 C 0.9190(5) 0.4596(8) 0.3882(5) 0.156(7) Uani 0.5 1 d D U P G 2
H90 H 0.9015 0.4508 0.4118 0.187 Uiso 0.5 1 calc R U P G 2
C91 C 0.9980(11) 0.5001(19) 0.4250(6) 0.30(3) Uani 0.5 1 d D U P G 2
H91A H 1.0315 0.5170 0.4176 0.444 Uiso 0.5 1 calc R U P G 2
H91B H 0.9909 0.5213 0.4401 0.444 Uiso 0.5 1 calc R U P G 2
H91C H 0.9913 0.4724 0.4407 0.444 Uiso 0.5 1 calc R U P G 2
C92 C 0.9972(8) 0.4988(10) 0.3562(5) 0.172(9) Uani 0.5 1 d D U P G 2
H92A H 1.0308 0.5160 0.3632 0.258 Uiso 0.5 1 calc R U P G 2
H92B H 0.9902 0.4706 0.3411 0.258 Uiso 0.5 1 calc R U P G 2
H92C H 0.9898 0.5195 0.3406 0.258 Uiso 0.5 1 calc R U P G 2
Cl1 Cl 0.6667 0.3333 0.2500 0.148(2) Uani 1 6 d S T P . .
O5 O 0.6667 0.3333 0.4557(10) 0.220(10) Uani 0.5 3 d S T P H 1
C33 C 0.9216(10) 0.3172(9) 0.5016(10) 0.181(7) Uani 0.5 1 d D U P D 2
H33A H 0.8963 0.2847 0.4964 0.272 Uiso 0.5 1 calc R U P D 2
H33B H 0.9433 0.3291 0.4795 0.272 Uiso 0.5 1 calc R U P D 2
H33C H 0.9390 0.3175 0.5249 0.272 Uiso 0.5 1 calc R U P D 2
C34 C 0.8617(9) 0.3279(9) 0.5411(7) 0.167(6) Uani 0.5 1 d D U P D 2
H34A H 0.8379 0.2953 0.5343 0.250 Uiso 0.5 1 calc R U P D 2
H34B H 0.8772 0.3279 0.5655 0.250 Uiso 0.5 1 calc R U P D 2
H34C H 0.8462 0.3469 0.5443 0.250 Uiso 0.5 1 calc R U P D 2
C35 C 0.9386(9) 0.4012(6) 0.5167(8) 0.172(6) Uani 0.5 1 d D U P D 2
H35A H 0.9613 0.4130 0.4951 0.258 Uiso 0.5 1 calc R U P D 2
H35B H 0.9241 0.4212 0.5195 0.258 Uiso 0.5 1 calc R U P D 2
H35C H 0.9551 0.4022 0.5407 0.258 Uiso 0.5 1 calc R U P D 2
C82 C 0.8043(13) 0.1945(13) 0.4650(8) 0.221(11) Uani 0.5 1 d D U P F 1
H82A H 0.8197 0.1778 0.4542 0.332 Uiso 0.5 1 calc R U P F 1
H82B H 0.8270 0.2210 0.4811 0.332 Uiso 0.5 1 calc R U P F 1
H82C H 0.7773 0.1725 0.4810 0.332 Uiso 0.5 1 calc R U P F 1
C62 C 0.9586(12) 0.671(3) 0.2322(18) 0.32(3) Uani 0.25 1 d D U P A 2
O28 O 0.6667 0.3333 0.4884(10) 0.220(10) Uani 0.5 3 d S T P I 2
C47 C 1.0738(8) 0.6387(9) 0.3562(8) 0.189(6) Uani 0.5 1 d D U P B 2
H47A H 1.0610 0.6203 0.3801 0.284 Uiso 0.5 1 calc R U P B 2
H47B H 1.0727 0.6178 0.3354 0.284 Uiso 0.5 1 calc R U P B 2
H47C H 1.1067 0.6636 0.3606 0.284 Uiso 0.5 1 calc R U P B 2
C48 C 1.0309(9) 0.6755(10) 0.3833(6) 0.184(7) Uani 0.5 1 d D U P B 2
H48A H 1.0161 0.6478 0.4005 0.276 Uiso 0.5 1 calc R U P B 2
H48B H 1.0596 0.7006 0.3956 0.276 Uiso 0.5 1 calc R U P B 2
H48C H 1.0086 0.6869 0.3786 0.276 Uiso 0.5 1 calc R U P B 2
C49 C 1.0673(13) 0.6891(11) 0.3072(6) 0.204(8) Uani 0.5 1 d D U P B 2
H49A H 1.0697 0.6679 0.2884 0.306 Uiso 0.5 1 calc R U P B 2
H49B H 1.0481 0.7017 0.2962 0.306 Uiso 0.5 1 calc R U P B 2
H49C H 1.0991 0.7154 0.3132 0.306 Uiso 0.5 1 calc R U P B 2
C54 C 1.0370(18) 0.7046(13) 0.1655(12) 0.183(8) Uani 0.25 1 d D U P C 2
H54A H 1.0195 0.6987 0.1899 0.274 Uiso 0.25 1 calc R U P C 2
H54B H 1.0679 0.7335 0.1679 0.274 Uiso 0.25 1 calc R U P C 2
H54C H 1.0190 0.7086 0.1445 0.274 Uiso 0.25 1 calc R U P C 2
C55 C 1.0714(17) 0.6716(19) 0.1182(8) 0.187(8) Uani 0.25 1 d D U P C 2
H55A H 1.0760 0.6448 0.1122 0.281 Uiso 0.25 1 calc R U P C 2
H55B H 1.0533 0.6756 0.0973 0.281 Uiso 0.25 1 calc R U P C 2
H55C H 1.1023 0.7005 0.1207 0.281 Uiso 0.25 1 calc R U P C 2
C56 C 1.0673(17) 0.657(2) 0.1940(8) 0.190(8) Uani 0.25 1 d D U P C 2
H56A H 1.0460 0.6509 0.2160 0.285 Uiso 0.25 1 calc R U P C 2
H56B H 1.0732 0.6303 0.1912 0.285 Uiso 0.25 1 calc R U P C 2
H56C H 1.0974 0.6861 0.1986 0.285 Uiso 0.25 1 calc R U P C 2
C63 C 0.9534(10) 0.6626(14) 0.2556(8) 0.320(14) Uani 0.75 1 d D U P . .


_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 La2 3.8055(8) 6 ?
La1 La3 4.0734(8) 2_655 ?
La1 O1 2.415(6) . ?
La1 O2 2.422(6) . ?
La1 O3 2.589(7) . ?
La1 O4 2.587(7) 6 ?
La1 O9 2.400(7) . ?
La1 O6 2.5539(5) . ?
La1 O7 2.549(6) . ?
La1 O13 2.544(6) 2_655 ?
La2 O3 2.406(7) . ?
La2 O4 2.408(6) . ?
La2 O6 2.8349(18) . ?
La2 O7 2.447(6) 6 ?
La2 O8 2.397(12) . ?
La2 Cl10 2.972(3) 5_655 ?
La2 Cl10 2.968(3) . ?
La2 O13 2.443(6) 2_655 ?
La3 O1 2.507(7) . ?
La3 O2 2.507(6) 3_665 ?
La3 O7 2.573(6) . ?
La3 Cl10 3.054(3) 3_665 ?
La3 O11 2.630(6) . ?
La3 O11 2.619(6) 3_665 ?
La3 O12 2.508(9) . ?
La3 O13 2.588(6) . ?
La3 O14 2.543(6) . ?
O1 C7 1.364(10) . ?
O2 La3 2.507(6) 2_655 ?
O2 C14 1.364(10) . ?
O3 C21 1.328(12) . ?
O4 La1 2.587(7) 6 ?
O4 C28 1.350(12) . ?
O9 C93 1.217(16) . ?
O9 C90 1.151(13) . ?
O6 La1 2.5539(5) 6 ?
O6 La2 2.8347(17) 6 ?
O7 La2 2.446(6) 6 ?
O8 C58 1.219(18) . ?
O8 C59 1.210(18) . ?
C58 H58 0.9500 . ?
C58 N2 1.462(18) . ?
Cl10 La2 2.972(3) 5_655 ?
Cl10 La3 3.054(3) 2_655 ?
O11 La3 2.619(6) 2_655 ?
O11 C60 1.273(7) . ?
O11 C60 1.273(7) 2_655 ?
O11 C60 1.273(7) 3_665 ?
O12 C80 1.203(16) . ?
O12 C83 1.206(17) . ?
O13 La1 2.544(6) 3_665 ?
O13 La2 2.443(6) 3_665 ?
N1 C93 1.414(11) . ?
N1 C94 1.453(12) . ?
N1 C95 1.412(12) . ?
N1 C90 1.416(12) . ?
N1 C91 1.440(12) . ?
N1 C92 1.426(11) . ?
N2 C57 1.418(17) . ?
N2 C63 1.420(17) . ?
N4 C80 1.401(12) . ?
N4 C81 1.448(12) . ?
N4 C85 1.442(12) . ?
N4 C84 1.440(12) . ?
N4 C83 1.392(11) . ?
N4 C82 1.416(12) . ?
N7 C59 1.451(18) . ?
N7 C61 1.434(18) . ?
N7 C62 1.436(18) . ?
N7 C63 1.58(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.507(13) . ?
C1 C27 1.541(15) 6 ?
C2 C3 1.408(12) . ?
C2 C7 1.419(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.435(15) . ?
C4 C5 1.378(15) . ?
C4 C29 1.569(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(12) . ?
C6 C7 1.445(13) . ?
C6 C8 1.506(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.456(13) . ?
C9 C10 1.397(13) . ?
C9 C14 1.414(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(15) . ?
C11 C12 1.435(15) . ?
C11 C36 1.569(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(13) . ?
C13 C14 1.434(14) . ?
C13 C15 1.515(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.562(15) . ?
C16 C17 1.376(15) . ?
C16 C21 1.395(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.429(17) . ?
C18 C19 1.382(16) . ?
C18 C43 1.541(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(15) . ?
C20 C21 1.466(16) . ?
C20 C22 1.504(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.508(14) . ?
C23 C24 1.395(15) . ?
C23 C28 1.423(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(16) . ?
C25 C26 1.428(17) . ?
C25 C50 1.555(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(15) . ?
C27 C1 1.541(15) 6 ?
C27 C28 1.405(15) . ?
C29 C30 1.560(14) . ?
C29 C31 1.566(14) . ?
C29 C32 1.561(14) . ?
C29 C33 1.563(14) . ?
C29 C34 1.560(14) . ?
C29 C35 1.547(14) . ?
C59 H59 0.9500 . ?
C36 C37 1.573(15) . ?
C36 C38 1.564(15) . ?
C36 C39 1.557(15) . ?
C36 C40 1.583(14) . ?
C36 C41 1.574(15) . ?
C36 C42 1.569(15) . ?
C43 C44 1.513(15) . ?
C43 C45 1.523(15) . ?
C43 C46 1.546(15) . ?
C43 C47 1.548(15) . ?
C43 C48 1.536(14) . ?
C43 C49 1.536(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C50 C51 1.535(10) . ?
C50 C52 1.529(11) . ?
C50 C53 1.553(11) . ?
C50 C54 1.551(12) . ?
C50 C55 1.524(12) . ?
C50 C56 1.555(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C60 La3 3.0182(7) 2_655 ?
C60 La3 3.0182(7) 3_665 ?
C60 O11 1.273(7) 3_665 ?
C60 O11 1.273(7) 2_655 ?
C60 C60 0.00(2) 2_655 ?
C60 C60 0.00(2) 3_665 ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C80 H80 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C83 H83 0.9500 . ?
C90 H90 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
La2 La1 La3 125.00(2) 6 2_655 ?
O1 La1 La2 84.80(15) . 6 ?
O1 La1 La3 93.72(16) . 2_655 ?
O1 La1 O2 87.5(2) . . ?
O1 La1 O3 157.93(19) . . ?
O1 La1 O4 79.8(2) . 6 ?
O1 La1 O6 132.16(17) . . ?
O1 La1 O7 68.78(19) . . ?
O1 La1 O13 118.5(2) . 2_655 ?
O2 La1 La2 157.89(15) . 6 ?
O2 La1 La3 34.95(14) . 2_655 ?
O2 La1 O3 79.3(2) . . ?
O2 La1 O4 158.07(19) . 6 ?
O2 La1 O6 131.97(16) . . ?
O2 La1 O7 118.6(2) . . ?
O2 La1 O13 69.08(19) . 2_655 ?
O3 La1 La2 113.61(14) . 6 ?
O3 La1 La3 85.58(17) . 2_655 ?
O4 La1 La2 38.66(15) 6 6 ?
O4 La1 La3 162.44(16) 6 2_655 ?
O4 La1 O3 106.5(2) 6 . ?
O9 La1 La2 114.65(17) . 6 ?
O9 La1 La3 120.00(16) . 2_655 ?
O9 La1 O1 85.2(2) . . ?
O9 La1 O2 85.2(2) . . ?
O9 La1 O3 76.2(2) . . ?
O9 La1 O4 76.0(2) . 6 ?
O9 La1 O6 118.6(3) . . ?
O9 La1 O7 142.5(2) . . ?
O9 La1 O13 142.9(2) . 2_655 ?
O6 La1 La2 48.15(4) . 6 ?
O6 La1 La3 105.82(18) . 2_655 ?
O6 La1 O3 68.59(17) . . ?
O6 La1 O4 68.47(17) . 6 ?
O7 La1 La2 39.39(14) . 6 ?
O7 La1 La3 89.21(15) . 2_655 ?
O7 La1 O3 133.19(18) . . ?
O7 La1 O4 73.2(2) . 6 ?
O7 La1 O6 68.3(2) . . ?
O13 La1 La2 96.65(13) 2_655 6 ?
O13 La1 La3 37.84(12) 2_655 2_655 ?
O13 La1 O3 73.1(2) 2_655 . ?
O13 La1 O4 132.80(18) 2_655 6 ?
O13 La1 O6 68.0(2) 2_655 . ?
O13 La1 O7 74.6(2) 2_655 . ?
O3 La2 O4 86.3(2) . . ?
O3 La2 O6 66.6(2) . . ?
O3 La2 O7 131.6(2) . 6 ?
O3 La2 Cl10 95.57(17) . . ?
O3 La2 Cl10 155.93(19) . 5_655 ?
O3 La2 O13 78.2(2) . 2_655 ?
O4 La2 O6 66.4(2) . . ?
O4 La2 O7 78.3(2) . 6 ?
O4 La2 Cl10 156.04(19) . . ?
O4 La2 Cl10 95.88(17) . 5_655 ?
O4 La2 O13 131.1(2) . 2_655 ?
O6 La2 Cl10 135.99(12) . 5_655 ?
O6 La2 Cl10 135.95(12) . . ?
O7 La2 O6 65.2(2) 6 . ?
O7 La2 Cl10 116.43(16) 6 . ?
O7 La2 Cl10 71.98(16) 6 5_655 ?
O8 La2 O3 80.9(3) . . ?
O8 La2 O4 81.0(3) . . ?
O8 La2 O6 134.3(3) . . ?
O8 La2 O7 139.3(2) . 6 ?
O8 La2 Cl10 75.8(2) . . ?
O8 La2 Cl10 75.9(2) . 5_655 ?
O8 La2 O13 139.6(2) . 2_655 ?
Cl10 La2 Cl10 72.98(7) . 5_655 ?
O13 La2 O6 64.9(2) 2_655 . ?
O13 La2 O7 78.41(19) 2_655 6 ?
O13 La2 Cl10 116.45(16) 2_655 5_655 ?
O13 La2 Cl10 72.32(16) 2_655 . ?
O1 La3 O2 149.37(18) . 3_665 ?
O1 La3 O7 67.04(18) . . ?
O1 La3 Cl10 92.35(16) . 3_665 ?
O1 La3 O11 72.4(2) . . ?
O1 La3 O11 120.6(2) . 3_665 ?
O1 La3 O12 76.5(2) . . ?
O1 La3 O13 141.84(17) . . ?
O1 La3 O14 78.7(2) . . ?
O2 La3 O7 141.85(17) 3_665 . ?
O2 La3 Cl10 91.97(16) 3_665 3_665 ?
O2 La3 O11 72.8(2) 3_665 3_665 ?
O2 La3 O11 120.9(2) 3_665 . ?
O2 La3 O12 76.5(2) 3_665 . ?
O2 La3 O13 67.12(18) 3_665 . ?
O2 La3 O14 79.0(2) 3_665 . ?
O7 La3 Cl10 69.01(15) . 3_665 ?
O7 La3 O11 99.24(19) . 3_665 ?
O7 La3 O11 69.41(19) . . ?
O7 La3 O13 75.11(19) . . ?
O11 La3 Cl10 138.34(13) 3_665 3_665 ?
O11 La3 Cl10 138.40(13) . 3_665 ?
O11 La3 O11 49.7(3) 3_665 . ?
O12 La3 O7 122.8(2) . . ?
O12 La3 Cl10 70.2(2) . 3_665 ?
O12 La3 O11 137.6(2) . 3_665 ?
O12 La3 O11 137.4(2) . . ?
O12 La3 O13 123.1(2) . . ?
O12 La3 O14 70.9(3) . . ?
O13 La3 Cl10 69.05(15) . 3_665 ?
O13 La3 O11 69.30(19) . 3_665 ?
O13 La3 O11 99.12(19) . . ?
O14 La3 O7 136.3(2) . . ?
O14 La3 Cl10 141.0(2) . 3_665 ?
O14 La3 O11 75.1(2) . 3_665 ?
O14 La3 O11 75.1(2) . . ?
O14 La3 O13 136.3(2) . . ?
La1 O1 La3 111.7(2) . . ?
C7 O1 La1 122.6(6) . . ?
C7 O1 La3 125.7(6) . . ?
La1 O2 La3 111.5(2) . 2_655 ?
C14 O2 La1 122.1(6) . . ?
C14 O2 La3 126.4(6) . 2_655 ?
La2 O3 La1 99.2(3) . . ?
C21 O3 La1 132.5(6) . . ?
C21 O3 La2 127.9(6) . . ?
La2 O4 La1 99.2(3) . 6 ?
C28 O4 La1 132.1(5) . 6 ?
C28 O4 La2 128.4(6) . . ?
C93 O9 La1 144.7(8) . . ?
C90 O9 La1 151.2(10) . . ?
La1 O6 La1 176.2(5) 6 . ?
La1 O6 La2 89.70(5) 6 . ?
La1 O6 La2 89.72(4) 6 6 ?
La1 O6 La2 89.72(5) . . ?
La1 O6 La2 89.70(4) . 6 ?
La2 O6 La2 162.6(4) 6 . ?
La1 O7 La3 105.37(19) . . ?
La2 O7 La1 99.2(2) 6 . ?
La2 O7 La3 123.6(3) 6 . ?
C58 O8 La2 149.3(15) . . ?
C59 O8 La2 156.6(17) . . ?
O8 C58 H58 129.2 . . ?
O8 C58 N2 102(2) . . ?
N2 C58 H58 129.2 . . ?
La2 Cl10 La2 93.82(7) . 5_655 ?
La2 Cl10 La3 94.55(9) . 2_655 ?
La2 Cl10 La3 94.45(9) 5_655 2_655 ?
La3 O11 La3 169.3(3) 2_655 . ?
C60 O11 La3 95.4(3) 3_665 2_655 ?
C60 O11 La3 94.9(3) . . ?
C60 O11 La3 95.4(3) 2_655 2_655 ?
C60 O11 La3 94.9(3) 3_665 . ?
C60 O11 La3 94.9(3) 2_655 . ?
C60 O11 La3 95.4(3) . 2_655 ?
C60 O11 C60 0.0(10) 2_655 . ?
C60 O11 C60 0.0(10) . 3_665 ?
C60 O11 C60 0.0(10) 2_655 3_665 ?
C80 O12 La3 142.8(12) . . ?
C83 O12 La3 151.0(10) . . ?
La1 O13 La3 105.05(18) 3_665 . ?
La2 O13 La1 99.5(2) 3_665 3_665 ?
La2 O13 La3 123.1(3) 3_665 . ?
C93 N1 C94 113.2(13) . . ?
C95 N1 C93 138.2(18) . . ?
C95 N1 C94 107.9(15) . . ?
C90 N1 C91 127.8(16) . . ?
C90 N1 C92 120.5(13) . . ?
C92 N1 C91 111.7(17) . . ?
C57 N2 C58 117(2) . . ?
C57 N2 C63 133(3) . . ?
C63 N2 C58 110(2) . . ?
C80 N4 C81 120.4(16) . . ?
C80 N4 C82 142(2) . . ?
C84 N4 C85 142.4(19) . . ?
C83 N4 C85 111.3(16) . . ?
C83 N4 C84 106.0(19) . . ?
C82 N4 C81 98(2) . . ?
C59 N7 C63 89(2) . . ?
C61 N7 C59 120(2) . . ?
C61 N7 C62 121(3) . . ?
C61 N7 C63 150(3) . . ?
C62 N7 C59 119(3) . . ?
C62 N7 C63 32(3) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C2 C1 C27 114.5(9) . 6 ?
C27 C1 H1A 108.6 6 . ?
C27 C1 H1B 108.6 6 . ?
C3 C2 C1 119.5(10) . . ?
C3 C2 C7 119.9(9) . . ?
C7 C2 C1 120.6(8) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(11) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C29 118.8(11) . . ?
C5 C4 C3 120.3(8) . . ?
C5 C4 C29 120.8(10) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(10) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 119.0(11) . . ?
C5 C6 C8 119.0(9) . . ?
C7 C6 C8 121.7(8) . . ?
O1 C7 C2 121.7(8) . . ?
O1 C7 C6 119.1(10) . . ?
C2 C7 C6 119.1(8) . . ?
C6 C8 H8A 109.6 . . ?
C6 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C6 110.4(9) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C10 C9 C8 119.8(9) . . ?
C10 C9 C14 118.6(11) . . ?
C14 C9 C8 121.5(8) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(9) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 120.4(8) . . ?
C10 C11 C36 119.8(10) . . ?
C12 C11 C36 119.7(11) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(11) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 C14 120.5(9) . . ?
C12 C13 C15 116.5(11) . . ?
C14 C13 C15 122.9(9) . . ?
O2 C14 C9 121.4(10) . . ?
O2 C14 C13 118.7(9) . . ?
C9 C14 C13 119.9(8) . . ?
C13 C15 H15A 108.5 . . ?
C13 C15 H15B 108.5 . . ?
C13 C15 C16 115.0(9) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C17 C16 C15 117.3(10) . . ?
C17 C16 C21 121.6(12) . . ?
C21 C16 C15 121.0(11) . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.5(11) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C43 123.0(11) . . ?
C19 C18 C17 115.7(11) . . ?
C19 C18 C43 121.1(12) . . ?
C18 C19 H19 118.1 . . ?
C20 C19 C18 123.7(12) . . ?
C20 C19 H19 118.1 . . ?
C19 C20 C21 120.0(10) . . ?
C19 C20 C22 119.5(12) . . ?
C21 C20 C22 120.5(11) . . ?
O3 C21 C16 123.7(11) . . ?
O3 C21 C20 120.1(10) . . ?
C16 C21 C20 116.2(11) . . ?
C20 C22 H22A 108.5 . . ?
C20 C22 H22B 108.5 . . ?
C20 C22 C23 115.0(10) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C24 C23 C22 118.9(11) . . ?
C24 C23 C28 118.5(10) . . ?
C28 C23 C22 122.5(11) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 C23 123.6(12) . . ?
C25 C24 H24 118.2 . . ?
C24 C25 C26 116.7(11) . . ?
C24 C25 C50 119.3(12) . . ?
C26 C25 C50 124.0(11) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(11) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C1 117.6(10) . 6 ?
C26 C27 C28 120.1(11) . . ?
C28 C27 C1 122.3(11) . 6 ?
O4 C28 C23 119.7(10) . . ?
O4 C28 C27 120.9(11) . . ?
C27 C28 C23 119.3(11) . . ?
C30 C29 C4 111.1(15) . . ?
C30 C29 C31 110.4(15) . . ?
C30 C29 C32 109.4(14) . . ?
C31 C29 C4 106.6(16) . . ?
C32 C29 C4 107.1(14) . . ?
C32 C29 C31 112.2(13) . . ?
C33 C29 C4 110.2(16) . . ?
C34 C29 C4 109.5(15) . . ?
C34 C29 C33 109.0(14) . . ?
C35 C29 C4 104.3(14) . . ?
C35 C29 C33 110.9(15) . . ?
C35 C29 C34 113.0(14) . . ?
O8 C59 N7 108(2) . . ?
O8 C59 H59 126.1 . . ?
N7 C59 H59 126.1 . . ?
C11 C36 C37 111.1(18) . . ?
C11 C36 C40 106.7(17) . . ?
C11 C36 C41 105.6(14) . . ?
C38 C36 C11 113.0(12) . . ?
C38 C36 C37 108(2) . . ?
C39 C36 C11 107.5(16) . . ?
C39 C36 C37 110.5(18) . . ?
C39 C36 C38 106.7(19) . . ?
C41 C36 C40 118(2) . . ?
C42 C36 C11 106.1(13) . . ?
C42 C36 C40 111.1(18) . . ?
C42 C36 C41 108.8(19) . . ?
C18 C43 C46 124.3(18) . . ?
C18 C43 C47 104.5(14) . . ?
C44 C43 C18 123.8(16) . . ?
C44 C43 C45 93.6(18) . . ?
C44 C43 C46 99(2) . . ?
C45 C43 C18 106.1(15) . . ?
C45 C43 C46 104.8(19) . . ?
C48 C43 C18 102.7(12) . . ?
C48 C43 C47 104.4(19) . . ?
C49 C43 C18 104.6(15) . . ?
C49 C43 C47 104(2) . . ?
C49 C43 C48 133(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C61 H61A 109.5 . . ?
N7 C61 H61B 109.5 . . ?
N7 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N2 C57 H57A 109.5 . . ?
N2 C57 H57B 109.5 . . ?
N2 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C25 C50 C56 90(2) . . ?
C51 C50 C25 108.3(9) . . ?
C51 C50 C53 108.6(12) . . ?
C52 C50 C25 109.2(10) . . ?
C52 C50 C51 114.2(12) . . ?
C52 C50 C53 104.4(11) . . ?
C53 C50 C25 112.2(12) . . ?
C54 C50 C25 102(2) . . ?
C54 C50 C56 103.0(19) . . ?
C55 C50 C25 130(2) . . ?
C55 C50 C54 109(2) . . ?
C55 C50 C56 118(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
La3 C60 La3 119.956(17) 3_665 2_655 ?
O11 C60 La3 178.8(8) 3_665 2_655 ?
O11 C60 La3 178.8(8) . 3_665 ?
O11 C60 La3 59.8(3) . 2_655 ?
O11 C60 La3 60.2(3) 3_665 3_665 ?
O11 C60 La3 60.2(3) 2_655 2_655 ?
O11 C60 La3 59.8(3) 2_655 3_665 ?
O11 C60 O11 120.004(8) . 2_655 ?
O11 C60 O11 120.000(8) 3_665 2_655 ?
O11 C60 O11 119.996(7) . 3_665 ?
C60 C60 La3 179(10) 3_665 2_655 ?
C60 C60 La3 30(10) 2_655 3_665 ?
C60 C60 La3 90(6) 2_655 2_655 ?
C60 C60 La3 60(10) 3_665 3_665 ?
C60 C60 O11 90(10) 2_655 3_665 ?
C60 C60 O11 150(10) 2_655 . ?
C60 C60 O11 120(10) 3_665 . ?
C60 C60 O11 0(10) 3_665 3_665 ?
C60 C60 O11 30(10) 2_655 2_655 ?
C60 C60 O11 120(10) 3_665 2_655 ?
C60 C60 C60 0(10) 3_665 2_655 ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O12 C80 N4 118.6(17) . . ?
O12 C80 H80 120.7 . . ?
N4 C80 H80 120.7 . . ?
N4 C81 H81A 109.5 . . ?
N4 C81 H81B 109.5 . . ?
N4 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N4 C85 H85A 109.5 . . ?
N4 C85 H85B 109.5 . . ?
N4 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O9 C93 N1 119.1(16) . . ?
O9 C93 H93 120.5 . . ?
N1 C93 H93 120.5 . . ?
N1 C94 H94A 109.5 . . ?
N1 C94 H94B 109.5 . . ?
N1 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N1 C95 H95A 109.5 . . ?
N1 C95 H95B 109.5 . . ?
N1 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C84 H84A 109.5 . . ?
N4 C84 H84B 109.5 . . ?
N4 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O12 C83 N4 119.0(17) . . ?
O12 C83 H83 120.5 . . ?
N4 C83 H83 120.5 . . ?
O9 C90 N1 123.9(14) . . ?
O9 C90 H90 118.0 . . ?
N1 C90 H90 118.0 . . ?
N1 C91 H91A 109.5 . . ?
N1 C91 H91B 109.5 . . ?
N1 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N1 C92 H92A 109.5 . . ?
N1 C92 H92B 109.5 . . ?
N1 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C82 H82A 109.5 . . ?
N4 C82 H82B 109.5 . . ?
N4 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C7 C2 -93.0(10) . . . . ?
La1 O1 C7 C6 84.5(9) . . . . ?
La1 O2 C14 C9 -83.5(10) . . . . ?
La1 O2 C14 C13 96.1(10) . . . . ?
La1 O3 C21 C16 -77.4(14) . . . . ?
La1 O3 C21 C20 104.2(9) . . . . ?
La1 O4 C28 C23 -104.8(9) 6 . . . ?
La1 O4 C28 C27 79.4(13) 6 . . . ?
La1 O9 C93 N1 178.9(8) . . . . ?
La1 O9 C90 N1 -178.9(9) . . . . ?
La2 O3 C21 C16 94.1(10) . . . . ?
La2 O3 C21 C20 -84.3(12) . . . . ?
La2 O4 C28 C23 83.0(13) . . . . ?
La2 O4 C28 C27 -92.9(10) . . . . ?
La2 O8 C58 N2 161(2) . . . . ?
La2 O8 C59 N7 -163(3) . . . . ?
La3 O1 C7 C2 87.7(10) . . . . ?
La3 O1 C7 C6 -94.8(10) . . . . ?
La3 O2 C14 C9 92.3(11) 2_655 . . . ?
La3 O2 C14 C13 -88.1(9) 2_655 . . . ?
La3 O11 C60 La3 -177.2(3) . . . 2_655 ?
La3 O11 C60 O11 178.6(9) 2_655 . . 3_665 ?
La3 O11 C60 O11 -1.4(11) 2_655 . . 2_655 ?
La3 O11 C60 O11 -178.6(9) . . . 2_655 ?
La3 O11 C60 O11 1.4(11) . . . 3_665 ?
La3 O11 C60 C60 -178.6(3) . . . 2_655 ?
La3 O11 C60 C60 -1.4(5) 2_655 . . 2_655 ?
La3 O11 C60 C60 1(100) . . . 3_665 ?
La3 O11 C60 C60 179(100) 2_655 . . 3_665 ?
La3 O12 C80 N4 179.3(9) . . . . ?
La3 O12 C83 N4 -179.4(11) . . . . ?
O8 C58 N2 C57 -88(3) . . . . ?
O8 C58 N2 C63 94(3) . . . . ?
C1 C2 C3 C4 -177.9(10) . . . . ?
C1 C2 C7 O1 1.1(15) . . . . ?
C1 C2 C7 C6 -176.4(9) . . . . ?
C1 C27 C28 O4 1.9(15) 6 . . . ?
C1 C27 C28 C23 -174.0(10) 6 . . . ?
C2 C3 C4 C5 -0.1(17) . . . . ?
C2 C3 C4 C29 175.3(10) . . . . ?
C3 C2 C7 O1 -175.3(9) . . . . ?
C3 C2 C7 C6 7.3(15) . . . . ?
C3 C4 C5 C6 -4.3(17) . . . . ?
C3 C4 C29 C30 10.7(17) . . . . ?
C3 C4 C29 C31 -109.5(15) . . . . ?
C3 C4 C29 C32 130.2(14) . . . . ?
C3 C4 C29 C33 -9.7(17) . . . . ?
C3 C4 C29 C34 -129.5(15) . . . . ?
C3 C4 C29 C35 109.3(15) . . . . ?
C4 C5 C6 C7 10.1(16) . . . . ?
C4 C5 C6 C8 -175.4(10) . . . . ?
C5 C4 C29 C30 -173.9(15) . . . . ?
C5 C4 C29 C31 65.8(17) . . . . ?
C5 C4 C29 C32 -54.4(16) . . . . ?
C5 C4 C29 C33 165.7(14) . . . . ?
C5 C4 C29 C34 45.9(17) . . . . ?
C5 C4 C29 C35 -75.3(15) . . . . ?
C5 C6 C7 O1 170.9(9) . . . . ?
C5 C6 C7 C2 -11.5(14) . . . . ?
C5 C6 C8 C9 81.9(10) . . . . ?
C6 C8 C9 C10 -81.2(11) . . . . ?
C6 C8 C9 C14 103.9(10) . . . . ?
C7 C2 C3 C4 -1.5(16) . . . . ?
C7 C6 C8 C9 -103.8(10) . . . . ?
C8 C6 C7 O1 -3.4(14) . . . . ?
C8 C6 C7 C2 174.1(9) . . . . ?
C8 C9 C10 C11 177.2(10) . . . . ?
C8 C9 C14 O2 3.4(15) . . . . ?
C8 C9 C14 C13 -176.2(10) . . . . ?
C9 C10 C11 C12 2.1(17) . . . . ?
C9 C10 C11 C36 178.8(10) . . . . ?
C10 C9 C14 O2 -171.6(9) . . . . ?
C10 C9 C14 C13 8.8(15) . . . . ?
C10 C11 C12 C13 2.4(16) . . . . ?
C10 C11 C36 C37 -46(2) . . . . ?
C10 C11 C36 C38 -167.9(14) . . . . ?
C10 C11 C36 C39 74.6(18) . . . . ?
C10 C11 C36 C40 -66(2) . . . . ?
C10 C11 C36 C41 168.2(16) . . . . ?
C10 C11 C36 C42 52.7(17) . . . . ?
C11 C12 C13 C14 -1.2(15) . . . . ?
C11 C12 C13 C15 178.1(10) . . . . ?
C12 C11 C36 C37 130.2(18) . . . . ?
C12 C11 C36 C38 8.8(17) . . . . ?
C12 C11 C36 C39 -108.7(17) . . . . ?
C12 C11 C36 C40 110.9(19) . . . . ?
C12 C11 C36 C41 -15.2(18) . . . . ?
C12 C11 C36 C42 -130.6(15) . . . . ?
C12 C13 C14 O2 176.0(9) . . . . ?
C12 C13 C14 C9 -4.5(15) . . . . ?
C12 C13 C15 C16 81.7(12) . . . . ?
C13 C15 C16 C17 -87.1(12) . . . . ?
C13 C15 C16 C21 97.0(11) . . . . ?
C14 C9 C10 C11 -7.8(16) . . . . ?
C14 C13 C15 C16 -99.0(12) . . . . ?
C15 C13 C14 O2 -3.3(15) . . . . ?
C15 C13 C14 C9 176.3(10) . . . . ?
C15 C16 C17 C18 -177.5(10) . . . . ?
C15 C16 C21 O3 -4.0(15) . . . . ?
C15 C16 C21 C20 174.5(9) . . . . ?
C16 C17 C18 C19 0.7(17) . . . . ?
C16 C17 C18 C43 -174.4(11) . . . . ?
C17 C16 C21 O3 -179.7(10) . . . . ?
C17 C16 C21 C20 -1.3(15) . . . . ?
C17 C18 C19 C20 3.3(18) . . . . ?
C17 C18 C43 C44 -3(3) . . . . ?
C17 C18 C43 C45 -108.4(18) . . . . ?
C17 C18 C43 C46 130.3(17) . . . . ?
C17 C18 C43 C47 113.5(16) . . . . ?
C17 C18 C43 C48 5(2) . . . . ?
C17 C18 C43 C49 -137.0(19) . . . . ?
C18 C19 C20 C21 -6.3(18) . . . . ?
C18 C19 C20 C22 174.0(11) . . . . ?
C19 C18 C43 C44 -177(2) . . . . ?
C19 C18 C43 C45 76.8(19) . . . . ?
C19 C18 C43 C46 -44.5(19) . . . . ?
C19 C18 C43 C47 -61.4(16) . . . . ?
C19 C18 C43 C48 -170.2(18) . . . . ?
C19 C18 C43 C49 48(2) . . . . ?
C19 C20 C21 O3 -176.4(10) . . . . ?
C19 C20 C21 C16 5.0(15) . . . . ?
C19 C20 C22 C23 -79.6(15) . . . . ?
C20 C22 C23 C24 77.5(15) . . . . ?
C20 C22 C23 C28 -101.5(13) . . . . ?
C21 C16 C17 C18 -1.6(17) . . . . ?
C21 C20 C22 C23 100.7(13) . . . . ?
C22 C20 C21 O3 3.3(16) . . . . ?
C22 C20 C21 C16 -175.3(10) . . . . ?
C22 C23 C24 C25 -175.2(11) . . . . ?
C22 C23 C28 O4 -2.6(16) . . . . ?
C22 C23 C28 C27 173.4(10) . . . . ?
C23 C24 C25 C26 -0.3(18) . . . . ?
C23 C24 C25 C50 -178.7(11) . . . . ?
C24 C23 C28 O4 178.5(10) . . . . ?
C24 C23 C28 C27 -5.6(16) . . . . ?
C24 C25 C26 C27 -1.5(17) . . . . ?
C24 C25 C50 C51 -61.0(17) . . . . ?
C24 C25 C50 C52 174.1(12) . . . . ?
C24 C25 C50 C53 58.8(14) . . . . ?
C24 C25 C50 C54 -112(2) . . . . ?
C24 C25 C50 C55 121(3) . . . . ?
C24 C25 C50 C56 -8(2) . . . . ?
C25 C26 C27 C1 177.7(10) . . . 6 ?
C25 C26 C27 C28 -0.3(17) . . . . ?
C26 C25 C50 C51 120.7(14) . . . . ?
C26 C25 C50 C52 -4.2(17) . . . . ?
C26 C25 C50 C53 -119.5(13) . . . . ?
C26 C25 C50 C54 70(2) . . . . ?
C26 C25 C50 C55 -58(3) . . . . ?
C26 C25 C50 C56 173(2) . . . . ?
C26 C27 C28 O4 179.8(10) . . . . ?
C26 C27 C28 C23 3.9(16) . . . . ?
C27 C1 C2 C3 -81.5(12) 6 . . . ?
C27 C1 C2 C7 102.1(11) 6 . . . ?
C28 C23 C24 C25 3.9(17) . . . . ?
C29 C4 C5 C6 -179.7(10) . . . . ?
C36 C11 C12 C13 -174.2(9) . . . . ?
C43 C18 C19 C20 178.5(11) . . . . ?
C61 N7 C59 O8 80(4) . . . . ?
C50 C25 C26 C27 176.8(11) . . . . ?
C60 O11 C60 La3 -179(100) 3_665 . . 2_655 ?
C60 O11 C60 La3 1(100) 2_655 . . 2_655 ?
C60 O11 C60 O11 0(100) 2_655 . . 2_655 ?
C60 O11 C60 O11 180(100) 2_655 . . 3_665 ?
C60 O11 C60 O11 0(100) 3_665 . . 3_665 ?
C60 O11 C60 O11 -180(100) 3_665 . . 2_655 ?
C60 O11 C60 C60 0(100) 2_655 . . 3_665 ?
C60 O11 C60 C60 0(100) 3_665 . . 2_655 ?
C81 N4 C80 O12 2(4) . . . . ?
C85 N4 C83 O12 1(3) . . . . ?
C94 N1 C93 O9 -176(3) . . . . ?
C95 N1 C93 O9 16(5) . . . . ?
C84 N4 C83 O12 176(3) . . . . ?
C91 N1 C90 O9 179(3) . . . . ?
C92 N1 C90 O9 -1(3) . . . . ?
C82 N4 C80 O12 -178(3) . . . . ?
C62 N7 C59 O8 -101(4) . . . . ?
C63 N7 C59 O8 -110(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.475 0.251 -0.097 16211.1 1013.3 '24 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
