# 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_alt_l1
_database_code_depnum_ccdc_archive 'CCDC 2189306'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_audit_creation_date             2020-05-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H46 La N2 O10, 3(Cl O4), 4(C2 H3 N)'
_chemical_formula_sum            'C56 H58 Cl3 La N6 O22'
_chemical_formula_weight         1412.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H58 Cl3 La1 N6 O22'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.5523(2)
_cell_length_b                   11.12589(12)
_cell_length_c                   23.3538(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.5672(10)
_cell_angle_gamma                90
_cell_volume                     6034.52(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38923
_cell_measurement_temperature    120.00(11)
_cell_measurement_theta_max      73.9580
_cell_measurement_theta_min      2.0730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.412
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 2 0.0499
0 2 -2 0.0796
0 -1 -1 0.1672
0 0 1 0.2380
-1 0 0 0.0209
1 0 0 0.0153

_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.3166 -2.0034 2.0036 -0.2377 -0.0122 0.1991
-0.3166 2.0034 -2.0036 0.2377 0.0122 -0.1991
0.3351 -1.0024 -0.9981 0.0012 0.0074 0.1538
-0.3382 0.0003 0.9997 -0.0565 -0.0230 -0.0276
-0.9992 -0.0005 -0.0010 0.0140 -0.0648 -0.0018
0.9992 0.0005 0.0010 -0.0140 0.0648 0.0018

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.640
_diffrn_reflns_theta_min         3.807
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -13.00   0.50    2.00    --  -52.43 125.00-120.00   58
  2  ω    -81.00 -35.00   0.50    2.00    --  -52.43   0.00  90.00   92
  3  ω    -84.00 -49.00   0.50    2.00    --  -52.43   0.00-120.00   70
  4  ω    -50.00 -24.00   0.50    2.00    --  -52.43 -15.00-180.00   52
  5  ω    -94.00 -54.00   0.50    2.00    --  -52.43 -15.00-180.00   80
  6  ω    -71.00 -46.00   0.50    2.00    --  -52.43 125.00-120.00   50
  7  ω     43.00  85.00   0.50    2.00    --   68.73-125.00 -90.00   84
  8  ω     70.00  95.00   0.50    2.00    --   69.88-125.00 -90.00   50
  9  ω     37.00 104.00   0.50    2.00    --   69.88   0.00 -60.00  134
 10  ω     36.00  73.00   0.50    2.00    --   69.88-125.00  30.00   74
 11  ω     36.00  66.00   0.50    2.00    --   69.88-125.00-150.00   60
 12  ω     82.00 107.00   0.50    2.00    --   75.25  76.00 -34.54   50
 13  ω     65.00 109.00   0.50    2.00    --   75.25-141.00 104.65   88
 14  ω     78.00 111.00   0.50    2.00    --   75.25  21.00-145.95   66
 15  ω     82.00 108.00   0.50    2.00    --   75.25   7.00-173.15   52
 16  ω     54.00  80.00   0.50    2.00    --   75.25   7.00-173.15   52
 17  ω     43.00  86.00   0.50    2.00    --   75.25-111.00 158.23   86
 18  ω     90.00 118.00   0.50    2.00    --   75.25  45.00-116.98   56
 19  ω     86.00 111.00   0.50    2.00    --   75.25  12.00  48.67   50
 20  ω     67.00 117.00   0.50    2.00    --   75.25  19.00 110.00  100
 21  ω     51.00  79.00   0.50    2.00    --   75.25  12.00  48.67   56
 22  ω     41.00  81.00   0.50    2.00    --   75.25 -97.00-170.06   80
 23  ω     42.00 106.00   0.50    2.00    --   75.25   2.00 -34.47  128
 24  ω     91.00 116.00   0.50    2.00    --   75.25  50.00 -85.93   50
 25  ω     72.00 107.00   0.50    2.00    --   75.25  20.00-111.02   70
 26  ω     54.00  84.00   0.50    2.00    --   75.25-104.00 166.94   60
 27  ω     66.00  99.00   0.50    2.00    --   75.25  12.00 -53.26   66
 28  ω     48.00 105.00   0.50    2.00    --   75.25-145.00  -1.33  114
 29  ω     82.00 107.00   0.50    2.00    --   75.25  76.00  16.60   50
 30  ω     53.00  79.00   0.50    2.00    --   75.25   8.00  14.13   52
 31  ω     72.00  99.00   0.50    2.00    --   75.25  21.00 -49.69   54
 32  ω     76.00 101.00   0.50    2.00    --   75.25   7.00 136.30   50
 33  ω     44.00  70.00   0.50    2.00    --   75.25   7.00 136.30   52
 34  ω     81.00 108.00   0.50    2.00    --   75.25  21.00 -30.53   54
 35  ω     39.00  79.00   0.50    2.00    --   75.25-103.00  11.49   80
 36  ω     83.00 108.00   0.50    2.00    --   75.25   8.00  14.13   50
 37  ω     86.00 111.00   0.50    2.00    --   75.25  32.00  42.48   50
 38  ω     44.00  70.00   0.50    2.00    --   75.25-103.00-162.14   52
 39  ω     48.00  80.00   0.50    2.00    --   75.25-105.00-148.33   64
 40  ω     82.00 107.00   0.50    2.00    --   75.25  80.00-134.82   50
 41  ω     37.00  62.00   0.50    2.00    --   75.25 -57.00 174.03   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139696000
_diffrn_orient_matrix_UB_12      0.0551616000
_diffrn_orient_matrix_UB_13      -0.0612632000
_diffrn_orient_matrix_UB_21      0.0648345000
_diffrn_orient_matrix_UB_22      0.0152799000
_diffrn_orient_matrix_UB_23      -0.0010417000
_diffrn_orient_matrix_UB_31      0.0018513000
_diffrn_orient_matrix_UB_32      -0.1259885000
_diffrn_orient_matrix_UB_33      -0.0269157000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17814
_reflns_number_total             19051
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         19051
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.034
_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)+(0.0611P)²+15.5293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          
;
Non merohedral twin. Both component integrated (hklf5 file) 
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7557(6)
 0.2443(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
 N9-H9 = N35-H35
 0.88 with sigma of 0.02
 La1-H9A \\sim La1-H9B
 with sigma of 0.02
4.a Free rotating group:
 O9(H9A,H9B)
4.b Rotating group:
 O10(H10A,H10B)
4.c Ternary CH refined with riding coordinates:
 C7(H7), C33(H33)
4.d Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B)
4.e Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C16(H16), C18(H18), C19(H19), C20(H20),
 C25(H25), C26(H26), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C49(H49), C50(H50)
4.f X=CH2 refined with riding coordinates:
 C6(H6A,H6B), C32(H32A,H32B)
4.g Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C82(H82A,H82B,
 H82C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.19530(2) 0.50649(2) 0.32367(2) 0.01904(8) Uani 1 1 d D . . . .
O1 O 0.18479(12) 0.5276(3) 0.20908(13) 0.0229(6) Uani 1 1 d . . . . .
O2 O 0.14988(12) 0.3311(3) 0.25190(12) 0.0252(6) Uani 1 1 d . . . . .
O3 O 0.09926(12) 0.4124(3) 0.34241(12) 0.0255(6) Uani 1 1 d . . . . .
O4 O 0.17696(12) 0.4868(3) 0.43330(13) 0.0220(6) Uani 1 1 d . . . . .
O5 O 0.15449(13) 0.6885(3) 0.37988(13) 0.0273(7) Uani 1 1 d . . . . .
O6 O 0.10861(13) 0.6268(3) 0.26872(13) 0.0283(7) Uani 1 1 d . . . . .
O7 O 0.27129(12) 0.5705(3) 0.40365(12) 0.0241(6) Uani 1 1 d . . . . .
O8 O 0.27334(12) 0.4284(3) 0.27321(12) 0.0243(6) Uani 1 1 d . . . . .
O9 O 0.23805(13) 0.6979(3) 0.29302(13) 0.0281(7) Uani 1 1 d G . . . .
H9A H 0.269236 0.694371 0.277491 0.042 Uiso 1 1 d DG U . . .
H9B H 0.243427 0.759413 0.316188 0.042 Uiso 1 1 d DG U . . .
O10 O 0.22566(13) 0.3074(3) 0.36815(13) 0.0293(7) Uani 1 1 d . . . . .
H10A H 0.251090 0.318193 0.399555 0.044 Uiso 1 1 d R U . . .
H10B H 0.244245 0.267142 0.344887 0.044 Uiso 1 1 d R U . . .
N9 N 0.30179(15) 0.6294(4) 0.49723(15) 0.0236(8) Uani 1 1 d D . . . .
H9 H 0.289(2) 0.638(5) 0.5299(14) 0.028 Uiso 1 1 d D U . . .
N35 N 0.30430(14) 0.3643(4) 0.19087(15) 0.0226(7) Uani 1 1 d D . . . .
H35 H 0.294(2) 0.346(5) 0.1539(11) 0.027 Uiso 1 1 d D U . . .
C1 C 0.13084(17) 0.5725(4) 0.17722(19) 0.0259(9) Uani 1 1 d . . . . .
H1A H 0.101055 0.508898 0.172956 0.031 Uiso 1 1 calc R U . . .
H1B H 0.135912 0.600023 0.138066 0.031 Uiso 1 1 calc R U . . .
C2 C 0.11372(19) 0.6751(4) 0.21196(19) 0.0295(10) Uani 1 1 d . . . . .
H2A H 0.143273 0.739224 0.215710 0.035 Uiso 1 1 calc R U . . .
H2B H 0.076521 0.709356 0.192976 0.035 Uiso 1 1 calc R U . . .
C3 C 0.07580(19) 0.7003(5) 0.3021(2) 0.0336(11) Uani 1 1 d . . . . .
H3A H 0.051077 0.648186 0.322031 0.040 Uiso 1 1 calc R U . . .
H3B H 0.050479 0.754775 0.275803 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1149(2) 0.7735(4) 0.3466(2) 0.0319(11) Uani 1 1 d . . . . .
H4A H 0.136373 0.833470 0.327299 0.038 Uiso 1 1 calc R U . . .
H4B H 0.092268 0.816371 0.372385 0.038 Uiso 1 1 calc R U . . .
C5 C 0.16735(17) 0.7020(4) 0.43976(18) 0.0240(9) Uani 1 1 d . . . . .
C6 C 0.1547(2) 0.7940(5) 0.4706(2) 0.0319(10) Uani 1 1 d . . . . .
H6A H 0.134580 0.860981 0.451911 0.038 Uiso 1 1 calc R U . . .
H6B H 0.165712 0.793517 0.511652 0.038 Uiso 1 1 calc R U . . .
C7 C 0.19964(17) 0.5910(4) 0.46420(17) 0.0222(8) Uani 1 1 d . . . . .
H7 H 0.198330 0.582469 0.506583 0.027 Uiso 1 1 calc R U . . .
C8 C 0.26205(17) 0.5959(4) 0.45340(18) 0.0221(8) Uani 1 1 d . . . . .
C10 C 0.36205(17) 0.6447(4) 0.49599(18) 0.0222(8) Uani 1 1 d . . . . .
C11 C 0.37930(18) 0.7147(4) 0.45254(18) 0.0263(9) Uani 1 1 d . . . . .
H11 H 0.351395 0.748767 0.422952 0.032 Uiso 1 1 calc R U . . .
C12 C 0.43724(18) 0.7342(4) 0.45271(19) 0.0256(9) Uani 1 1 d . . . . .
H12 H 0.448811 0.781687 0.422847 0.031 Uiso 1 1 calc R U . . .
C13 C 0.47906(18) 0.6858(4) 0.49574(19) 0.0247(9) Uani 1 1 d . . . . .
C14 C 0.54000(18) 0.7048(4) 0.4972(2) 0.0270(9) Uani 1 1 d . . . . .
H14 H 0.552362 0.752596 0.467848 0.032 Uiso 1 1 calc R U . . .
C16 C 0.57940(19) 0.6567(4) 0.5386(2) 0.0294(10) Uani 1 1 d . . . . .
H16 H 0.619058 0.671771 0.538363 0.035 Uiso 1 1 calc R U . . .
C17 C 0.56306(18) 0.5827(4) 0.58360(19) 0.0261(9) Uani 1 1 d . . . . .
C18 C 0.60355(19) 0.5288(5) 0.6272(2) 0.0315(11) Uani 1 1 d . . . . .
H18 H 0.643471 0.542187 0.627816 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5861(2) 0.4570(5) 0.6690(2) 0.0327(11) Uani 1 1 d . . . . .
H19 H 0.614176 0.421826 0.698072 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5285(2) 0.4353(4) 0.6692(2) 0.0304(10) Uani 1 1 d . . . . .
H20 H 0.517397 0.385298 0.698347 0.036 Uiso 1 1 calc R U . . .
C21 C 0.48621(19) 0.4863(4) 0.6268(2) 0.0255(9) Uani 1 1 d . . . . .
C22 C 0.50338(17) 0.5618(4) 0.58382(18) 0.0227(9) Uani 1 1 d . . . . .
C23 C 0.46134(17) 0.6142(4) 0.53998(17) 0.0217(8) Uani 1 1 d . . . . .
C24 C 0.40181(17) 0.5915(4) 0.54026(17) 0.0202(8) Uani 1 1 d . . . . .
C25 C 0.38562(19) 0.5142(4) 0.5840(2) 0.0239(9) Uani 1 1 d . . . . .
H25 H 0.346046 0.498030 0.584181 0.029 Uiso 1 1 calc R U . . .
C26 C 0.42612(19) 0.4640(4) 0.62508(18) 0.0262(9) Uani 1 1 d . . . . .
H26 H 0.414298 0.412748 0.653432 0.031 Uiso 1 1 calc R U . . .
C27 C 0.11982(18) 0.4554(5) 0.44280(19) 0.0274(9) Uani 1 1 d . . . . .
H27A H 0.094377 0.526756 0.437561 0.033 Uiso 1 1 calc R U . . .
H27B H 0.121026 0.424306 0.482704 0.033 Uiso 1 1 calc R U . . .
C28 C 0.09782(18) 0.3602(4) 0.39896(19) 0.0275(9) Uani 1 1 d . . . . .
H28A H 0.122582 0.287875 0.404830 0.033 Uiso 1 1 calc R U . . .
H28B H 0.058008 0.336918 0.402612 0.033 Uiso 1 1 calc R U . . .
C29 C 0.06626(17) 0.3477(4) 0.29465(18) 0.0263(9) Uani 1 1 d . . . . .
H29A H 0.048845 0.405514 0.264566 0.032 Uiso 1 1 calc R U . . .
H29B H 0.034639 0.303723 0.308574 0.032 Uiso 1 1 calc R U . . .
C30 C 0.10323(18) 0.2599(5) 0.2683(2) 0.0296(10) Uani 1 1 d . . . . .
H30A H 0.118598 0.197305 0.296866 0.036 Uiso 1 1 calc R U . . .
H30B H 0.080737 0.220372 0.233846 0.036 Uiso 1 1 calc R U . . .
C31 C 0.16502(17) 0.3159(4) 0.19758(17) 0.0221(8) Uani 1 1 d . . . . .
C32 C 0.14996(19) 0.2268(4) 0.1610(2) 0.0303(10) Uani 1 1 d . . . . .
H32A H 0.126130 0.163966 0.170998 0.036 Uiso 1 1 calc R U . . .
H32B H 0.162938 0.225475 0.124577 0.036 Uiso 1 1 calc R U . . .
C33 C 0.20373(17) 0.4183(4) 0.18621(16) 0.0214(8) Uani 1 1 d . . . . .
H33 H 0.204829 0.426199 0.143754 0.026 Uiso 1 1 calc R U . . .
C34 C 0.26453(17) 0.4040(4) 0.22084(18) 0.0220(8) Uani 1 1 d . . . . .
C36 C 0.36394(17) 0.3465(4) 0.21316(18) 0.0222(8) Uani 1 1 d . . . . .
C37 C 0.38115(18) 0.2776(4) 0.26229(18) 0.0254(9) Uani 1 1 d . . . . .
H37 H 0.352969 0.242949 0.281984 0.031 Uiso 1 1 calc R U . . .
C38 C 0.43911(18) 0.2587(4) 0.28313(19) 0.0261(9) Uani 1 1 d . . . . .
H38 H 0.450233 0.211382 0.316985 0.031 Uiso 1 1 calc R U . . .
C39 C 0.48123(18) 0.3086(4) 0.25481(18) 0.0253(9) Uani 1 1 d . . . . .
C40 C 0.54174(19) 0.2911(4) 0.2760(2) 0.0298(10) Uani 1 1 d . . . . .
H40 H 0.553438 0.246562 0.310713 0.036 Uiso 1 1 calc R U . . .
C41 C 0.58188(18) 0.3370(5) 0.2474(2) 0.0318(10) Uani 1 1 d . . . . .
H41 H 0.621460 0.322874 0.261741 0.038 Uiso 1 1 calc R U . . .
C42 C 0.56603(18) 0.4069(4) 0.1954(2) 0.0277(10) Uani 1 1 d . . . . .
C43 C 0.60729(19) 0.4565(5) 0.1652(2) 0.0342(11) Uani 1 1 d . . . . .
H43 H 0.647067 0.443058 0.178862 0.041 Uiso 1 1 calc R U . . .
C44 C 0.5905(2) 0.5250(5) 0.1156(2) 0.0362(12) Uani 1 1 d . . . . .
H44 H 0.618916 0.558299 0.095814 0.043 Uiso 1 1 calc R U . . .
C45 C 0.5328(2) 0.5455(5) 0.0947(2) 0.0325(10) Uani 1 1 d . . . . .
H45 H 0.522184 0.592383 0.060628 0.039 Uiso 1 1 calc R U . . .
C46 C 0.48988(19) 0.4978(4) 0.1232(2) 0.0266(9) Uani 1 1 d . . . . .
C47 C 0.50683(18) 0.4275(4) 0.17415(19) 0.0250(9) Uani 1 1 d . . . . .
C48 C 0.46398(17) 0.3782(4) 0.20366(18) 0.0220(8) Uani 1 1 d . . . . .
C49 C 0.4300(2) 0.5186(4) 0.1037(2) 0.0295(10) Uani 1 1 d . . . . .
H49 H 0.418580 0.566356 0.069986 0.035 Uiso 1 1 calc R U . . .
C50 C 0.38931(19) 0.4728(4) 0.1315(2) 0.0272(9) Uani 1 1 d . . . . .
H50 H 0.349902 0.489443 0.117445 0.033 Uiso 1 1 calc R U . . .
C51 C 0.40460(17) 0.3985(4) 0.18263(17) 0.0221(8) Uani 1 1 d . . . . .
Cl1 Cl 0.02530(5) 0.04204(11) 0.36140(5) 0.0326(2) Uani 1 1 d . . . . .
O12 O 0.08562(15) 0.0463(4) 0.38422(18) 0.0459(9) Uani 1 1 d . . . . .
O13 O 0.01618(16) 0.0770(4) 0.30134(16) 0.0482(10) Uani 1 1 d . . . . .
O14 O 0.00330(16) -0.0779(4) 0.3649(2) 0.0563(12) Uani 1 1 d . . . . .
O15 O -0.00547(15) 0.1241(3) 0.39308(15) 0.0399(8) Uani 1 1 d . . . . .
Cl2 Cl 0.26377(5) 0.78643(11) 0.63365(5) 0.0374(3) Uani 1 1 d . . . . .
O16 O 0.28730(16) 0.8060(4) 0.69341(14) 0.0503(11) Uani 1 1 d . . . . .
O17 O 0.3059(2) 0.7287(6) 0.60813(19) 0.100(2) Uani 1 1 d . . . . .
O18 O 0.24711(16) 0.8972(3) 0.60556(15) 0.0400(8) Uani 1 1 d . . . . .
O19 O 0.2132(2) 0.7144(5) 0.6311(3) 0.104(2) Uani 1 1 d . . . . .
Cl3 Cl 0.24692(5) 0.28577(11) 0.53295(4) 0.0314(2) Uani 1 1 d . . . . .
O20 O 0.27699(14) 0.3072(4) 0.48499(13) 0.0375(8) Uani 1 1 d . . . . .
O21 O 0.23644(17) 0.3976(4) 0.55990(16) 0.0438(9) Uani 1 1 d . . . . .
O22 O 0.2816(2) 0.2086(4) 0.57344(16) 0.0623(13) Uani 1 1 d . . . . .
O23 O 0.19332(17) 0.2287(4) 0.5117(2) 0.0575(11) Uani 1 1 d . . . . .
N54 N 0.9519(4) 0.4827(7) 0.3304(4) 0.109(3) Uani 1 1 d . . . . .
C52 C 0.9216(3) 0.3902(7) 0.4215(3) 0.0635(18) Uani 1 1 d . . . . .
H52A H 0.940640 0.431199 0.456626 0.095 Uiso 1 1 calc R U . . .
H52B H 0.932688 0.305175 0.423221 0.095 Uiso 1 1 calc R U . . .
H52C H 0.879786 0.396878 0.418749 0.095 Uiso 1 1 calc R U . . .
C53 C 0.9389(3) 0.4448(7) 0.3714(3) 0.0595(17) Uani 1 1 d . . . . .
N57 N 0.0297(4) 0.3212(8) 0.5324(4) 0.111(3) Uani 1 1 d . . . . .
C55 C 0.0703(3) 0.1096(8) 0.5287(3) 0.073(2) Uani 1 1 d . . . . .
H55A H 0.063078 0.079916 0.488673 0.110 Uiso 1 1 calc R U . . .
H55B H 0.051524 0.056453 0.553360 0.110 Uiso 1 1 calc R U . . .
H55C H 0.111838 0.111047 0.542938 0.110 Uiso 1 1 calc R U . . .
C56 C 0.0479(4) 0.2265(10) 0.5305(3) 0.076(3) Uani 1 1 d . . . . .
N60 N 0.25925(17) 0.8813(4) 0.37674(18) 0.0340(9) Uani 1 1 d . . . . .
C58 C 0.2782(5) 0.9881(7) 0.4763(4) 0.092(3) Uani 1 1 d . . . . .
H58A H 0.309881 1.045491 0.476991 0.138 Uiso 1 1 calc R U . . .
H58B H 0.288903 0.927437 0.506601 0.138 Uiso 1 1 calc R U . . .
H58C H 0.243618 1.030724 0.483315 0.138 Uiso 1 1 calc R U . . .
C59 C 0.2667(2) 0.9298(5) 0.4200(2) 0.0385(12) Uani 1 1 d . . . . .
N80 N 0.74976(19) 0.6281(4) 0.20831(19) 0.0384(10) Uani 1 1 d . . . . .
C81 C 0.7389(2) 0.5843(5) 0.2490(2) 0.0379(11) Uani 1 1 d . . . . .
C82 C 0.7217(3) 0.5324(6) 0.3014(3) 0.0581(17) Uani 1 1 d . . . . .
H82A H 0.733540 0.586194 0.334429 0.087 Uiso 1 1 calc R U . . .
H82B H 0.740261 0.453974 0.309416 0.087 Uiso 1 1 calc R U . . .
H82C H 0.679773 0.522344 0.295227 0.087 Uiso 1 1 calc R 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 O1 2.657(3) . ?
La1 O2 2.677(3) . ?
La1 O3 2.595(3) . ?
La1 O4 2.675(3) . ?
La1 O5 2.677(3) . ?
La1 O6 2.596(3) . ?
La1 O7 2.467(3) . ?
La1 O8 2.498(3) . ?
La1 O9 2.510(3) . ?
La1 O10 2.500(3) . ?
O1 C1 1.451(5) . ?
O1 C33 1.429(5) . ?
O2 C30 1.457(5) . ?
O2 C31 1.384(5) . ?
O3 C28 1.448(5) . ?
O3 C29 1.442(5) . ?
O4 C7 1.422(5) . ?
O4 C27 1.443(5) . ?
O5 C4 1.458(5) . ?
O5 C5 1.389(5) . ?
O6 C2 1.454(5) . ?
O6 C3 1.440(5) . ?
O7 C8 1.249(5) . ?
O8 C34 1.236(5) . ?
O9 H9A 0.8724 . ?
O9 H9B 0.8690 . ?
O10 H10A 0.8746 . ?
O10 H10B 0.8757 . ?
N9 H9 0.87(2) . ?
N9 C8 1.321(5) . ?
N9 C10 1.435(5) . ?
N35 H35 0.88(2) . ?
N35 C34 1.334(5) . ?
N35 C36 1.429(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.494(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.508(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.315(6) . ?
C5 C7 1.512(6) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.533(5) . ?
C10 C11 1.392(6) . ?
C10 C24 1.406(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(6) . ?
C13 C14 1.446(6) . ?
C13 C23 1.421(6) . ?
C14 H14 0.9500 . ?
C14 C16 1.337(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.436(7) . ?
C17 C18 1.409(6) . ?
C17 C22 1.426(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(6) . ?
C21 C22 1.418(6) . ?
C21 C26 1.431(6) . ?
C22 C23 1.426(6) . ?
C23 C24 1.426(5) . ?
C24 C25 1.434(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.356(6) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.504(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.506(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.319(6) . ?
C31 C33 1.510(6) . ?
C32 H32A 0.9500 . ?
C32 H32B 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.531(5) . ?
C36 C37 1.383(6) . ?
C36 C51 1.410(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(6) . ?
C39 C40 1.442(6) . ?
C39 C48 1.425(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.347(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.437(7) . ?
C42 C43 1.405(6) . ?
C42 C47 1.419(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.404(6) . ?
C46 C47 1.424(7) . ?
C46 C49 1.427(7) . ?
C47 C48 1.423(6) . ?
C48 C51 1.421(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.346(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.447(6) . ?
Cl1 O12 1.433(4) . ?
Cl1 O13 1.437(4) . ?
Cl1 O14 1.439(4) . ?
Cl1 O15 1.444(4) . ?
Cl2 O16 1.430(4) . ?
Cl2 O17 1.397(4) . ?
Cl2 O18 1.421(4) . ?
Cl2 O19 1.428(5) . ?
Cl3 O20 1.441(3) . ?
Cl3 O21 1.434(4) . ?
Cl3 O22 1.429(4) . ?
Cl3 O23 1.426(4) . ?
N54 C53 1.135(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.435(9) . ?
N57 C56 1.141(13) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.406(13) . ?
N60 C59 1.133(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C59 1.450(9) . ?
N80 C81 1.135(7) . ?
C81 C82 1.469(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 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
O1 La1 O2 58.19(9) . . ?
O1 La1 O4 165.56(9) . . ?
O1 La1 O5 116.49(9) . . ?
O2 La1 O5 136.03(9) . . ?
O3 La1 O1 105.52(9) . . ?
O3 La1 O2 62.78(9) . . ?
O3 La1 O4 61.42(9) . . ?
O3 La1 O5 80.12(10) . . ?
O3 La1 O6 69.84(10) . . ?
O4 La1 O2 115.36(9) . . ?
O4 La1 O5 57.63(9) . . ?
O6 La1 O1 61.48(9) . . ?
O6 La1 O2 82.34(10) . . ?
O6 La1 O4 106.05(9) . . ?
O6 La1 O5 62.30(9) . . ?
O7 La1 O1 132.18(9) . . ?
O7 La1 O2 148.06(10) . . ?
O7 La1 O3 122.13(9) . . ?
O7 La1 O4 60.75(9) . . ?
O7 La1 O5 71.62(9) . . ?
O7 La1 O6 129.59(10) . . ?
O7 La1 O8 87.69(9) . . ?
O7 La1 O9 72.31(10) . . ?
O7 La1 O10 79.62(10) . . ?
O8 La1 O1 60.55(9) . . ?
O8 La1 O2 72.53(9) . . ?
O8 La1 O3 132.02(10) . . ?
O8 La1 O4 132.17(9) . . ?
O8 La1 O5 147.84(10) . . ?
O8 La1 O6 121.75(9) . . ?
O8 La1 O9 78.42(10) . . ?
O8 La1 O10 72.89(10) . . ?
O9 La1 O1 67.20(10) . . ?
O9 La1 O2 125.26(9) . . ?
O9 La1 O3 142.43(10) . . ?
O9 La1 O4 118.60(9) . . ?
O9 La1 O5 72.05(10) . . ?
O9 La1 O6 75.00(10) . . ?
O10 La1 O1 117.98(10) . . ?
O10 La1 O2 70.82(10) . . ?
O10 La1 O3 76.68(10) . . ?
O10 La1 O4 67.06(9) . . ?
O10 La1 O5 124.59(10) . . ?
O10 La1 O6 144.06(10) . . ?
O10 La1 O9 140.32(10) . . ?
C1 O1 La1 118.3(2) . . ?
C33 O1 La1 108.6(2) . . ?
C33 O1 C1 113.8(3) . . ?
C30 O2 La1 118.2(2) . . ?
C31 O2 La1 121.7(2) . . ?
C31 O2 C30 119.7(3) . . ?
C28 O3 La1 118.0(2) . . ?
C29 O3 La1 116.4(2) . . ?
C29 O3 C28 114.4(3) . . ?
C7 O4 La1 108.2(2) . . ?
C7 O4 C27 113.6(3) . . ?
C27 O4 La1 118.0(2) . . ?
C4 O5 La1 118.6(2) . . ?
C5 O5 La1 122.6(2) . . ?
C5 O5 C4 118.7(3) . . ?
C2 O6 La1 117.6(2) . . ?
C3 O6 La1 118.3(2) . . ?
C3 O6 C2 114.7(3) . . ?
C8 O7 La1 123.6(3) . . ?
C34 O8 La1 121.8(3) . . ?
La1 O9 H9A 119.1 . . ?
La1 O9 H9B 121.0 . . ?
H9A O9 H9B 104.4 . . ?
La1 O10 H10A 109.6 . . ?
La1 O10 H10B 109.5 . . ?
H10A O10 H10B 104.3 . . ?
C8 N9 H9 114(3) . . ?
C8 N9 C10 126.4(4) . . ?
C10 N9 H9 119(3) . . ?
C34 N35 H35 119(3) . . ?
C34 N35 C36 126.1(3) . . ?
C36 N35 H35 114(3) . . ?
O1 C1 H1A 110.5 . . ?
O1 C1 H1B 110.5 . . ?
O1 C1 C2 106.1(3) . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
O6 C2 C1 106.5(4) . . ?
O6 C2 H2A 110.4 . . ?
O6 C2 H2B 110.4 . . ?
C1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O6 C3 H3A 109.4 . . ?
O6 C3 H3B 109.4 . . ?
O6 C3 C4 111.0(4) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
O5 C4 C3 106.2(4) . . ?
O5 C4 H4A 110.5 . . ?
O5 C4 H4B 110.5 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
O5 C5 C7 107.7(3) . . ?
C6 C5 O5 127.2(4) . . ?
C6 C5 C7 125.1(4) . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
O4 C7 C5 110.6(3) . . ?
O4 C7 H7 110.8 . . ?
O4 C7 C8 103.6(3) . . ?
C5 C7 H7 110.8 . . ?
C5 C7 C8 110.2(4) . . ?
C8 C7 H7 110.8 . . ?
O7 C8 N9 125.0(4) . . ?
O7 C8 C7 117.7(4) . . ?
N9 C8 C7 117.2(4) . . ?
C11 C10 N9 119.4(4) . . ?
C11 C10 C24 122.2(4) . . ?
C24 C10 N9 118.4(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 122.7(4) . . ?
C12 C13 C23 118.9(4) . . ?
C23 C13 C14 118.4(4) . . ?
C13 C14 H14 119.2 . . ?
C16 C14 C13 121.7(4) . . ?
C16 C14 H14 119.2 . . ?
C14 C16 H16 119.3 . . ?
C14 C16 C17 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 122.8(4) . . ?
C18 C17 C22 118.5(4) . . ?
C22 C17 C16 118.7(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 C26 122.3(4) . . ?
C22 C21 C26 118.7(4) . . ?
C17 C22 C23 119.9(4) . . ?
C21 C22 C17 119.8(4) . . ?
C21 C22 C23 120.3(4) . . ?
C13 C23 C22 119.9(4) . . ?
C13 C23 C24 120.7(4) . . ?
C22 C23 C24 119.3(4) . . ?
C10 C24 C23 117.2(4) . . ?
C10 C24 C25 123.6(4) . . ?
C23 C24 C25 119.2(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.7(4) . . ?
C25 C26 H26 119.2 . . ?
O4 C27 H27A 110.3 . . ?
O4 C27 H27B 110.3 . . ?
O4 C27 C28 106.9(3) . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
O3 C28 C27 106.3(4) . . ?
O3 C28 H28A 110.5 . . ?
O3 C28 H28B 110.5 . . ?
C27 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
O3 C29 H29A 109.3 . . ?
O3 C29 H29B 109.3 . . ?
O3 C29 C30 111.5(3) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
O2 C30 C29 105.5(4) . . ?
O2 C30 H30A 110.6 . . ?
O2 C30 H30B 110.6 . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.8 . . ?
O2 C31 C33 108.9(3) . . ?
C32 C31 O2 127.1(4) . . ?
C32 C31 C33 123.9(4) . . ?
C31 C32 H32A 120.0 . . ?
C31 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
O1 C33 C31 109.9(3) . . ?
O1 C33 H33 110.9 . . ?
O1 C33 C34 102.3(3) . . ?
C31 C33 H33 110.9 . . ?
C31 C33 C34 111.6(3) . . ?
C34 C33 H33 110.9 . . ?
O8 C34 N35 125.1(4) . . ?
O8 C34 C33 119.2(4) . . ?
N35 C34 C33 115.7(3) . . ?
C37 C36 N35 120.9(4) . . ?
C37 C36 C51 121.1(4) . . ?
C51 C36 N35 117.9(4) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.7(4) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 121.5(4) . . ?
C38 C39 C48 119.2(4) . . ?
C48 C39 C40 119.3(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.3(4) . . ?
C42 C41 H41 119.3 . . ?
C43 C42 C41 122.1(4) . . ?
C43 C42 C47 118.8(5) . . ?
C47 C42 C41 119.1(4) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.9(5) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 118.6(4) . . ?
C45 C46 C49 122.6(5) . . ?
C47 C46 C49 118.8(4) . . ?
C42 C47 C46 120.3(4) . . ?
C42 C47 C48 120.2(4) . . ?
C48 C47 C46 119.6(4) . . ?
C47 C48 C39 119.3(4) . . ?
C51 C48 C39 120.2(4) . . ?
C51 C48 C47 120.5(4) . . ?
C46 C49 H49 119.0 . . ?
C50 C49 C46 122.0(5) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(4) . . ?
C51 C50 H50 119.5 . . ?
C36 C51 C48 118.2(4) . . ?
C36 C51 C50 123.7(4) . . ?
C48 C51 C50 118.1(4) . . ?
O12 Cl1 O13 109.4(2) . . ?
O12 Cl1 O14 110.7(2) . . ?
O12 Cl1 O15 109.9(2) . . ?
O13 Cl1 O14 108.0(3) . . ?
O13 Cl1 O15 108.8(2) . . ?
O14 Cl1 O15 109.9(2) . . ?
O17 Cl2 O16 107.4(2) . . ?
O17 Cl2 O18 111.3(3) . . ?
O17 Cl2 O19 111.8(4) . . ?
O18 Cl2 O16 110.6(3) . . ?
O18 Cl2 O19 107.6(3) . . ?
O19 Cl2 O16 108.2(4) . . ?
O21 Cl3 O20 109.9(2) . . ?
O22 Cl3 O20 108.2(2) . . ?
O22 Cl3 O21 110.6(2) . . ?
O23 Cl3 O20 108.9(2) . . ?
O23 Cl3 O21 109.4(3) . . ?
O23 Cl3 O22 109.7(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 176.5(10) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
N57 C56 C55 179.4(10) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
N60 C59 C58 177.6(8) . . ?
N80 C81 C82 176.5(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 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 C1 C2 42.6(4) . . . . ?
La1 O1 C33 C31 63.7(3) . . . . ?
La1 O1 C33 C34 -55.0(3) . . . . ?
La1 O2 C30 C29 39.4(4) . . . . ?
La1 O2 C31 C32 173.0(4) . . . . ?
La1 O2 C31 C33 -5.8(4) . . . . ?
La1 O3 C28 C27 52.8(4) . . . . ?
La1 O3 C29 C30 48.8(4) . . . . ?
La1 O4 C7 C5 64.2(3) . . . . ?
La1 O4 C7 C8 -53.8(3) . . . . ?
La1 O4 C27 C28 40.9(4) . . . . ?
La1 O5 C4 C3 39.2(5) . . . . ?
La1 O5 C5 C6 172.2(4) . . . . ?
La1 O5 C5 C7 -7.3(4) . . . . ?
La1 O6 C2 C1 52.4(4) . . . . ?
La1 O6 C3 C4 45.9(5) . . . . ?
La1 O7 C8 N9 179.4(3) . . . . ?
La1 O7 C8 C7 -2.2(5) . . . . ?
La1 O8 C34 N35 178.6(3) . . . . ?
La1 O8 C34 C33 -2.0(5) . . . . ?
O1 C1 C2 O6 -58.9(4) . . . . ?
O1 C33 C34 O8 40.4(5) . . . . ?
O1 C33 C34 N35 -140.1(4) . . . . ?
O2 C31 C33 O1 -38.0(4) . . . . ?
O2 C31 C33 C34 74.8(4) . . . . ?
O3 C29 C30 O2 -56.2(5) . . . . ?
O4 C7 C8 O7 40.3(5) . . . . ?
O4 C7 C8 N9 -141.2(4) . . . . ?
O4 C27 C28 O3 -58.3(4) . . . . ?
O5 C5 C7 O4 -37.6(4) . . . . ?
O5 C5 C7 C8 76.3(4) . . . . ?
O6 C3 C4 O5 -53.5(5) . . . . ?
N9 C10 C11 C12 177.1(4) . . . . ?
N9 C10 C24 C23 -176.3(4) . . . . ?
N9 C10 C24 C25 5.4(6) . . . . ?
N35 C36 C37 C38 178.8(4) . . . . ?
N35 C36 C51 C48 -178.3(4) . . . . ?
N35 C36 C51 C50 2.6(6) . . . . ?
C1 O1 C33 C31 -70.3(4) . . . . ?
C1 O1 C33 C34 171.0(3) . . . . ?
C2 O6 C3 C4 -99.8(4) . . . . ?
C3 O6 C2 C1 -161.6(4) . . . . ?
C4 O5 C5 C6 -11.0(7) . . . . ?
C4 O5 C5 C7 169.6(4) . . . . ?
C5 O5 C4 C3 -137.8(4) . . . . ?
C5 C7 C8 O7 -78.0(5) . . . . ?
C5 C7 C8 N9 100.5(5) . . . . ?
C6 C5 C7 O4 142.9(4) . . . . ?
C6 C5 C7 C8 -103.2(5) . . . . ?
C7 O4 C27 C28 169.2(3) . . . . ?
C8 N9 C10 C11 50.7(6) . . . . ?
C8 N9 C10 C24 -131.4(5) . . . . ?
C10 N9 C8 O7 1.0(8) . . . . ?
C10 N9 C8 C7 -177.3(4) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C10 C24 C25 C26 179.0(4) . . . . ?
C11 C10 C24 C23 1.5(6) . . . . ?
C11 C10 C24 C25 -176.9(4) . . . . ?
C11 C12 C13 C14 -179.9(4) . . . . ?
C11 C12 C13 C23 0.5(7) . . . . ?
C12 C13 C14 C16 -179.5(4) . . . . ?
C12 C13 C23 C22 178.8(4) . . . . ?
C12 C13 C23 C24 0.4(6) . . . . ?
C13 C14 C16 C17 0.6(7) . . . . ?
C13 C23 C24 C10 -1.3(6) . . . . ?
C13 C23 C24 C25 177.1(4) . . . . ?
C14 C13 C23 C22 -0.9(6) . . . . ?
C14 C13 C23 C24 -179.2(4) . . . . ?
C14 C16 C17 C18 178.7(4) . . . . ?
C14 C16 C17 C22 -0.6(7) . . . . ?
C16 C17 C18 C19 -179.0(4) . . . . ?
C16 C17 C22 C21 178.3(4) . . . . ?
C16 C17 C22 C23 -0.2(6) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C17 C22 C23 C13 0.9(6) . . . . ?
C17 C22 C23 C24 179.3(4) . . . . ?
C18 C17 C22 C21 -1.1(6) . . . . ?
C18 C17 C22 C23 -179.5(4) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C19 C20 C21 C26 178.8(4) . . . . ?
C20 C21 C22 C17 1.2(7) . . . . ?
C20 C21 C22 C23 179.6(4) . . . . ?
C20 C21 C26 C25 179.8(5) . . . . ?
C21 C22 C23 C13 -177.5(4) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C22 C17 C18 C19 0.3(7) . . . . ?
C22 C21 C26 C25 -0.8(7) . . . . ?
C22 C23 C24 C10 -179.7(4) . . . . ?
C22 C23 C24 C25 -1.3(6) . . . . ?
C23 C13 C14 C16 0.1(6) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C24 C10 C11 C12 -0.7(7) . . . . ?
C24 C25 C26 C21 0.4(7) . . . . ?
C26 C21 C22 C17 -178.2(4) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
C27 O4 C7 C5 -68.9(4) . . . . ?
C27 O4 C7 C8 173.1(3) . . . . ?
C28 O3 C29 C30 -94.3(4) . . . . ?
C29 O3 C28 C27 -164.7(3) . . . . ?
C30 O2 C31 C32 -14.4(6) . . . . ?
C30 O2 C31 C33 166.8(4) . . . . ?
C31 O2 C30 C29 -133.5(4) . . . . ?
C31 C33 C34 O8 -77.1(5) . . . . ?
C31 C33 C34 N35 102.4(4) . . . . ?
C32 C31 C33 O1 143.2(4) . . . . ?
C32 C31 C33 C34 -104.0(5) . . . . ?
C33 O1 C1 C2 171.9(3) . . . . ?
C34 N35 C36 C37 52.7(6) . . . . ?
C34 N35 C36 C51 -128.9(5) . . . . ?
C36 N35 C34 O8 -2.0(7) . . . . ?
C36 N35 C34 C33 178.5(4) . . . . ?
C36 C37 C38 C39 -0.1(7) . . . . ?
C37 C36 C51 C48 0.1(6) . . . . ?
C37 C36 C51 C50 -179.0(4) . . . . ?
C37 C38 C39 C40 179.4(4) . . . . ?
C37 C38 C39 C48 -0.8(7) . . . . ?
C38 C39 C40 C41 178.1(5) . . . . ?
C38 C39 C48 C47 -179.0(4) . . . . ?
C38 C39 C48 C51 1.4(6) . . . . ?
C39 C40 C41 C42 1.3(7) . . . . ?
C39 C48 C51 C36 -1.1(6) . . . . ?
C39 C48 C51 C50 178.1(4) . . . . ?
C40 C39 C48 C47 0.8(6) . . . . ?
C40 C39 C48 C51 -178.8(4) . . . . ?
C40 C41 C42 C43 179.4(5) . . . . ?
C40 C41 C42 C47 -0.1(7) . . . . ?
C41 C42 C43 C44 -179.1(4) . . . . ?
C41 C42 C47 C46 179.2(4) . . . . ?
C41 C42 C47 C48 -0.8(6) . . . . ?
C42 C43 C44 C45 -0.3(8) . . . . ?
C42 C47 C48 C39 0.3(6) . . . . ?
C42 C47 C48 C51 180.0(4) . . . . ?
C43 C42 C47 C46 -0.2(7) . . . . ?
C43 C42 C47 C48 179.8(4) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
C44 C45 C46 C47 -0.1(7) . . . . ?
C44 C45 C46 C49 178.8(5) . . . . ?
C45 C46 C47 C42 0.1(7) . . . . ?
C45 C46 C47 C48 -179.9(4) . . . . ?
C45 C46 C49 C50 -179.7(5) . . . . ?
C46 C47 C48 C39 -179.6(4) . . . . ?
C46 C47 C48 C51 0.0(6) . . . . ?
C46 C49 C50 C51 -0.7(7) . . . . ?
C47 C42 C43 C44 0.3(7) . . . . ?
C47 C46 C49 C50 -0.9(7) . . . . ?
C47 C48 C51 C36 179.3(4) . . . . ?
C47 C48 C51 C50 -1.5(6) . . . . ?
C48 C39 C40 C41 -1.7(7) . . . . ?
C49 C46 C47 C42 -178.8(4) . . . . ?
C49 C46 C47 C48 1.2(7) . . . . ?
C49 C50 C51 C36 -179.0(4) . . . . ?
C49 C50 C51 C48 1.9(7) . . . . ?
C51 C36 C37 C38 0.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.401
_oxdiff_exptl_absorpt_empirical_full_min 0.332
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7557(6) 21223 47859 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2443(6) 21356 47859 nmt 0.9995 -0.0030 0.3391 -0.0001 -1.0016 -0.0003
0.0000 -0.0010 -0.9999

_twin_special_details            
;
Component 2 rotated by -179.9715° 
 around [1.00 -0.00 0.00] (reciprocal) or [0.99 -0.00 0.17] (direct)
;
