# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_rs041124_1_1
_database_code_depnum_ccdc_archive 'CCDC 2496407'
loop_
_audit_author_name
_audit_author_address
'Nils Trapp'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2025-10-19 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
stefan.gruber@pharma.ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H40 F La N8, 2(C F3 O3 S)'
_chemical_formula_sum            'C34 H40 F7 La N8 O6 S2'
_chemical_formula_weight         992.77
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39H40F7LaN6O6S2
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   22.1793(2)
_cell_length_b                   11.10610(10)
_cell_length_c                   8.00430(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1971.66(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    49940
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.1820
_cell_measurement_theta_min      3.9670
_shelx_estimated_absorpt_T_max   0.525
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    10.145
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 0 0.0419
-1 2 0 0.0326
-2 -1 5 0.0612
1 3 -5 0.0591
4 -5 -4 0.0445
1 -6 3 0.0546
-3 7 -1 0.0367
-4 7 1 0.0399
-6 6 0 0.0278
-1 -1 5 0.0605
-4 5 -3 0.0487
6 -6 1 0.0441
3 -4 4 0.0561
14 0 0 0.0293
6 1 5 0.0614
-5 -1 -5 0.0497
-13 -1 -2 0.0430
-12 1 3 0.0564
-10 2 -3 0.0440
7 -2 4 0.0551
-1 -7 0 0.0381
1 -6 -3 0.0432
-5 -6 -2 0.0309
-7 -6 1 0.0321
5 6 2 0.0479
-11 -5 1 0.0341
-9 -5 -2 0.0330
-7 -5 -3 0.0385
-13 -3 -1 0.0348
-13 -3 1 0.0347
-6 6 -1 0.0310

_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.073
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
0.9987 -1.9999 -0.0002 -0.2798 -0.0184 -0.0562
-0.9987 1.9999 0.0002 0.2798 0.0184 0.0562
-2.0572 -0.8127 5.1101 -0.2681 -0.0249 0.9631
0.8024 2.8672 -4.7590 0.5456 0.0466 -0.8368
4.2582 -4.7666 -3.5829 -0.5602 -0.0420 -0.8273
1.3402 -5.5577 3.2729 -0.8780 -0.0720 0.4733
-2.9298 6.8018 -1.3548 0.9945 0.0799 -0.0677
-4.1689 6.6282 1.3805 0.8876 0.0695 0.4553
-6.4273 6.4482 -0.0913 0.9370 0.2782 0.2115
-0.8653 -1.1002 5.1264 -0.3192 -0.0985 0.9425
-3.6695 5.0018 -3.4991 0.8337 0.2500 -0.4924
6.0119 -6.3922 1.0269 -0.9580 -0.2851 -0.0303
2.8422 -4.3694 4.0033 -0.7578 -0.2278 0.6114
14.3522 0.1922 0.3825 -0.1284 -0.9822 -0.1370
5.5449 1.1017 4.7299 -0.0711 -0.5683 0.8197
-4.9536 -1.1159 -4.8130 0.0662 0.5319 -0.8442
-13.2434 -0.5465 -1.9995 0.1262 0.9742 -0.1871
-12.1318 0.5315 2.7716 0.0941 0.7027 0.7052
-9.7096 2.4457 -3.4076 0.5447 0.7145 -0.4391
7.0266 -1.6653 4.3739 -0.4468 -0.5878 0.6744
-0.6828 -7.1926 -0.2288 -0.9564 0.2289 -0.1813
1.4115 -5.5472 -3.2795 -0.6482 0.1573 -0.7450
-5.3901 -6.3189 -1.5705 -0.7453 0.5718 -0.3429
-7.1265 -6.1862 0.7027 -0.7898 0.6038 0.1078
5.0623 6.2351 1.8602 0.7271 -0.5581 0.3999
-10.7388 -4.5581 1.0851 -0.5478 0.7932 0.2660
-9.1349 -5.1219 -1.5804 -0.5465 0.7945 -0.2647
-6.7616 -4.7341 -3.0663 -0.4656 0.6788 -0.5678
-12.5417 -3.2720 -0.9724 -0.2845 0.9566 -0.0631
-13.0669 -2.7146 0.9622 -0.2718 0.9091 0.3157
-6.0373 6.4000 -0.9813 0.9577 0.2850 0.0393

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            73298
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.251
_diffrn_reflns_theta_min         3.986
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -18.00   0.50    0.05    --  -62.00  62.00 130.12   54
  2  ω    -48.00 -21.00   0.50    0.05    --  -62.00  62.00  42.01   54
  3  ω    -38.00 -12.00   0.50    0.05    --  -58.00  54.00 -69.71   52
  4  ω    -62.00 -34.00   0.50    0.05    --  -72.64  75.00 -87.56   56
  5  ω    -47.00 -18.00   0.50    0.05    --  -62.00  62.00-137.80   58
  6  ω    -34.00  -8.00   0.50    0.05    --  -54.00  52.00-116.63   52
  7  ω    -33.00  -8.00   0.50    0.05    --  -54.00  53.00 -42.20   50
  8  ω    -35.00  -9.00   0.50    0.05    --  -54.00  53.00  -9.55   52
  9  ω    -35.00 -10.00   0.50    0.05    --  -54.00  52.00  11.53   50
 10  ω    -34.00  -8.00   0.50    0.05    --  -54.00  52.00  75.86   52
 11  ω    -36.00  -9.00   0.50    0.05    --  -54.00  53.00 152.15   54
 12  ω    -29.00  -3.00   0.50    0.05    --  -50.00  50.00 102.05   52
 13  ω    -24.00   1.00   0.50    0.05    --  -46.00  44.00  46.65   50
 14  ω     62.00  87.00   0.50    0.05    --   46.00  52.00 104.91   50
 15  ω     62.00  87.00   0.50    0.05    --   46.00  51.00 154.05   50
 16  ω    -28.00  -3.00   0.50    0.05    --  -50.00  47.00-146.58   50
 17  ω     58.00  83.00   0.50    0.05    --   42.00  52.00-161.78   50
 18  ω     65.00  90.00   0.50    0.05    --   50.00  54.00-116.15   50
 19  ω     65.00 105.00   0.50    0.15    --   75.17  11.00-111.43   80
 20  ω     76.00 106.00   0.50    0.15    --   75.17  12.00  11.09   60
 21  ω     90.00 115.00   0.50    0.05    --   72.89  20.00  99.58   50
 22  ω     91.00 116.00   0.50    0.15    --   75.17  22.00 159.30   50
 23  ω     89.00 114.00   0.50    0.15    --   75.17  20.00 133.87   50
 24  ω     65.00  98.00   0.50    0.05    --   72.89  11.00 108.32   66
 25  ω     65.00  91.00   0.50    0.05    --   67.93-125.00  90.00   52
 26  ω     29.00  65.00   0.50    0.05    --   67.93-125.00 150.00   72
 27  ω     25.00  51.00   0.50    0.05    --   67.93-125.00  90.00   52
 28  ω     75.00 100.00   0.50    0.15    --   77.85-125.00  30.00   50
 29  ω     55.00  91.00   0.50    0.05    --   67.93-125.00   0.00   72
 30  ω     36.00  61.00   0.50    0.15    --   77.85-125.00  30.00   50
 31  ω     23.00  48.00   0.50    0.05    --   67.93-125.00   0.00   50
 32  ω     35.00  61.00   0.50    0.15    --   77.85-125.00 -60.00   52
 33  ω     75.00 100.00   0.50    0.15    --   77.85-125.00 -60.00   50
 34  ω     35.00  86.00   0.50    0.15    --   77.85-125.00 -90.00  102
 35  ω     35.00  61.00   0.50    0.15    --   77.85-125.00   0.00   52
 36  ω     65.00 100.00   0.50    0.15    --   77.85-125.00 150.00   70
 37  ω     35.00  60.00   0.50    0.15    --   77.85-125.00 150.00   50
 38  ω     35.00 100.00   0.50    0.15    --   77.85-125.00 120.00  130
 39  ω     54.00  93.00   0.50    0.15    --   77.85-109.00-145.00   78
 40  ω     25.00  58.00   0.50    0.05    --   67.93-109.00-145.00   66
 41  ω     34.00  59.00   0.50    0.05    --   70.78-109.00-145.00   50
 42  ω    -72.00 -46.00   0.50    0.05    --  -30.00 -47.00 -59.65   52
 43  ω    -47.00 -20.00   0.50    0.05    --   -6.00 -64.00-146.29   54
 44  ω    -47.00 -21.00   0.50    0.05    --   -6.00 -64.00-115.87   52
 45  ω    -48.00 -22.00   0.50    0.05    --  -10.00 -63.00 -66.84   52
 46  ω    -45.00 -20.00   0.50    0.05    --   -6.00 -66.00  -4.95   50
 47  ω    -53.00 -28.00   0.50    0.05    --  -14.00 -60.00  16.07   50
 48  ω    -53.00 -28.00   0.50    0.05    --  -14.00 -60.00  64.15   50
 49  ω    -50.00 -24.00   0.50    0.05    --  -10.00 -63.00  98.38   52
 50  ω    -42.00 -16.00   0.50    0.05    --   -2.00 -67.00 163.48   52
 51  ω    -53.00 -28.00   0.50    0.05    --  -14.00 -60.00 151.85   50
 52  ω    -66.00 -40.00   0.50    0.05    --  -22.00 -55.00 139.43   52
 53  ω    -65.00 -39.00   0.50    0.05    --  -22.00 -55.00 123.28   52
 54  ω    -74.00 -45.00   0.50    0.05    --  -30.00 -55.00 104.93   58
 55  ω    -92.00 -66.00   0.50    0.05    --  -50.00 -55.00  89.54   52
 56  ω    -67.00 -41.00   0.50    0.05    --  -26.00 -55.00  41.89   52
 57  ω    -87.00 -61.00   0.50    0.05    --  -46.00 -55.00 -39.31   52
 58  ω    -91.00 -65.00   0.50    0.05    --  -50.00 -55.00 -88.15   52
 59  ω    -82.00 -57.00   0.50    0.05    --  -42.00 -54.00-109.00   50
 60  ω    -63.00 -37.00   0.50    0.05    --  -22.00 -54.00-162.49   52
 61  ω    -75.00 -49.00   0.50    0.05    --  -34.00 -54.00-177.94   52
 62  ω    -53.00 -28.00   0.50    0.05    --  -14.00 -59.00 -81.30   50
 63  ω    -70.00 -41.00   0.50    0.05    --  -26.00 -53.00-136.88   58
 64  ω    -66.00 -38.00   0.50    0.05    --  -22.00 -54.00 -20.76   56
 65  ω    -63.00 -37.00   0.50    0.05    --  -22.00 -53.00 -77.58   52
 66  ω    -81.00 -53.00   0.50    0.05    --  -38.00 -53.00 -59.51   56
 67  ω    -67.00 -41.00   0.50    0.05    --  -26.00 -53.00-106.69   52
 68  ω    -71.00 -45.00   0.50    0.05    --  -30.00 -53.00  41.25   52
 69  ω    -90.00 -64.00   0.50    0.05    --  -46.00 -54.00  90.18   52
 70  ω    -79.00 -53.00   0.50    0.05    --  -38.00 -54.00 166.32   52
 71  ω    -66.00 -40.00   0.50    0.05    --  -22.00 -51.00  65.91   52
 72  ω    -76.00 -50.00   0.50    0.05    --  -30.00 -52.00  18.06   52
 73  ω    -76.00 -50.00   0.50    0.05    --  -34.00 -50.00 -16.07   52
 74  ω    -88.00 -63.00   0.50    0.05    --  -42.00 -51.00-129.80   50
 75  ω    -94.00 -68.00   0.50    0.05    --  -50.00 -51.00 -56.39   52
 76  ω    -86.00 -61.00   0.50    0.05    --  -46.00 -47.00 -26.56   50
 77  ω    -85.00 -59.00   0.50    0.05    --  -42.00 -50.00   8.12   52
 78  ω    -72.00 -46.00   0.50    0.05    --  -30.00 -50.00 128.79   52
 79  ω   -113.00 -70.00   0.50    0.15    --  -75.17 -11.00 171.36   86
 80  ω   -114.00 -87.00   0.50    0.05    --  -72.64 -67.00 128.31   54
 81  ω   -112.00 -86.00   0.50    0.05    --  -72.64 -67.00 146.97   52
 82  ω   -116.00 -87.00   0.50    0.15    --  -75.17 -67.00 113.68   58
 83  ω   -110.00 -85.00   0.50    0.05    --  -72.64 -66.00  58.06   50
 84  ω   -111.00 -85.00   0.50    0.05    --  -72.64 -66.00 116.54   52
 85  ω   -113.00 -85.00   0.50    0.05    --  -72.64 -66.00  40.27   56
 86  ω   -114.00 -87.00   0.50    0.15    --  -75.17 -66.00 139.99   54
 87  ω   -112.00 -86.00   0.50    0.05    --  -72.64 -67.00 -92.35   52
 88  ω   -111.00 -86.00   0.50    0.15    --  -75.17 -67.00 -96.14   50
 89  ω   -111.00 -86.00   0.50    0.15    --  -75.17 -67.00-177.92   50
 90  ω   -111.00 -85.00   0.50    0.05    --  -72.64 -66.00-133.79   52
 91  ω   -110.00 -85.00   0.50    0.05    --  -72.64 -66.00  99.01   50
 92  ω   -110.00 -84.00   0.50    0.05    --  -72.64 -65.00  88.53   52
 93  ω   -110.00 -84.00   0.50    0.05    --  -72.64 -65.00 152.52   52
 94  ω   -109.00 -84.00   0.50    0.05    --  -72.64 -65.00 168.23   50
 95  ω   -110.00 -83.00   0.50    0.05    --  -70.00 -64.00 128.57   54
 96  ω   -111.00 -85.00   0.50    0.05    --  -72.64 -64.00 -33.38   52
 97  ω   -114.00 -85.00   0.50    0.05    --  -72.64 -64.00 -20.23   58
 98  ω   -111.00 -84.00   0.50    0.05    --  -72.64 -65.00 -59.50   54
 99  ω   -110.00 -84.00   0.50    0.05    --  -72.64 -65.00 -69.23   52
100  ω   -110.00 -85.00   0.50    0.05    --  -72.64 -63.00 -16.57   50
101  ω   -109.00 -83.00   0.50    0.05    --  -70.00 -62.00 -51.19   52
102  ω   -107.00 -82.00   0.50    0.05    --  -70.00 -62.00  -4.14   50
103  ω   -110.00 -85.00   0.50    0.05    --  -72.64 -62.00  25.52   50
104  ω   -110.00 -85.00   0.50    0.05    --  -72.64 -62.00  41.63   50
105  ω   -113.00 -88.00   0.50    0.15    --  -75.17 -62.00  76.08   50
106  ω    -95.00 -69.00   0.50    0.05    --  -54.00 -55.00  16.70   52
107  ω   -108.00 -82.00   0.50    0.05    --  -70.00 -63.00 -88.19   52
108  ω   -112.00 -86.00   0.50    0.05    --  -72.64 -61.00-125.35   52
109  ω   -114.00 -88.00   0.50    0.05    --  -72.64 -63.00-157.66   52
110  ω   -110.00 -84.00   0.50    0.05    --  -72.64 -65.00-174.13   52
111  ω   -104.00 -77.00   0.50    0.05    --  -62.00 -55.00-128.06   54
112  ω   -107.00 -81.00   0.50    0.05    --  -66.00 -55.00-166.36   52
113  ω    -99.00 -73.00   0.50    0.05    --  -54.00 -55.00 -34.83   52
114  ω    -97.00 -71.00   0.50    0.05    --  -54.00 -55.00 -78.71   52
115  ω   -102.00 -77.00   0.50    0.05    --  -62.00 -55.00  36.56   50
116  ω    -98.00 -72.00   0.50    0.05    --  -54.00 -55.00  88.81   52
117  ω    -96.00 -69.00   0.50    0.05    --  -54.00 -55.00 173.90   54
118  ω    -95.00 -69.00   0.50    0.05    --  -54.00 -55.00 132.99   52
119  ω    -99.00 -73.00   0.50    0.05    --  -58.00 -52.00  39.38   52
120  ω    -98.00 -72.00   0.50    0.05    --  -54.00 -51.00  45.67   52
121  ω   -103.00 -74.00   0.50    0.05    --  -58.00 -51.00   7.40   58
122  ω   -105.00 -79.00   0.50    0.05    --  -62.00 -51.00  -9.52   52
123  ω   -100.00 -74.00   0.50    0.05    --  -58.00 -49.00  72.12   52
124  ω   -117.00 -92.00   0.50    0.05    --  -70.00 -36.00 146.73   50
125  ω   -109.00 -82.00   0.50    0.05    --  -66.00 -53.00 -46.16   54
126  ω   -102.00 -76.00   0.50    0.05    --  -62.00 -45.00 -75.68   52
127  ω   -110.00 -81.00   0.50    0.05    --  -66.00 -54.00-133.69   58
128  ω   -112.00 -81.00   0.50    0.05    --  -66.00 -54.00-149.74   62
129  ω   -117.00 -92.00   0.50    0.15    --  -75.17 -22.00 -55.66   50
130  ω   -117.00 -92.00   0.50    0.15    --  -75.17 -21.00-133.53   50
131  ω   -116.00 -90.00   0.50    0.05    --  -70.00 -31.00 -29.96   52
132  ω   -113.00 -88.00   0.50    0.05    --  -70.00 -25.00  21.10   50
133  ω   -112.00 -87.00   0.50    0.05    --  -66.00 -30.00  48.55   50
134  ω   -111.00 -76.00   0.50    0.05    --  -72.64 -11.00 130.06   70
135  ω   -108.00 -82.00   0.50    0.15    --  -75.17 -15.00  99.08   52
136  ω   -110.00 -85.00   0.50    0.05    --  -72.64 -17.00  64.65   50
137  ω   -109.00 -70.00   0.50    0.05    --  -72.64 -12.00 -36.96   78
138  ω   -106.00 -81.00   0.50    0.05    --  -72.64 -11.00-153.98   50
139  ω    -94.00 -54.00   0.50    0.05    --  -66.00 -11.00-138.25   80
140  ω    -75.00 -33.00   0.50    0.05    --  -72.64  93.00   1.72   84
141  ω    -61.00 -30.00   0.50    0.15    --  -75.17 124.00 116.91   62
142  ω    -59.00 -21.00   0.50    0.05    --  -66.25 125.00 120.00   76
143  ω   -100.00 -65.00   0.50    0.15    --  -75.17 124.00 116.91   70
144  ω    -49.00 -24.00   0.50    0.05    --  -22.00 129.00  91.09   50
145  ω    -55.00 -30.00   0.50    0.15    --  -75.17 122.00 -30.59   50
146  ω    -97.00 -72.00   0.50    0.15    --  -75.17 124.00-110.82   50
147  ω    -82.00 -55.00   0.50    0.05    --  -66.25 125.00-150.00   54
148  ω    -50.00 -21.00   0.50    0.05    --  -66.25 125.00-150.00   58
149  ω    -55.00 -30.00   0.50    0.15    --  -75.17 124.00-110.82   50
150  ω    -99.00 -73.00   0.50    0.15    --  -75.17 122.00 -30.59   52
151  ω    -95.00 -31.00   0.50    0.15    --  -75.17 115.00-114.54  128
152  ω    -99.00 -30.00   0.50    0.15    --  -75.17 121.00  18.49  138
153  ω    -72.00 -26.00   0.50    0.05    --  -69.39 109.00 -50.00   92
154  ω    -57.00 -32.00   0.50    0.15    --  -75.17 121.00  89.79   50
155  ω    -78.00 -30.00   0.50    0.05    --  -72.64 109.00 110.45   96
156  ω    -98.00 -30.00   0.50    0.15    --  -75.17 121.00 165.02  136
157  ω    -99.00 -67.00   0.50    0.15    --  -75.17 121.00  89.79   64
158  ω    -50.00 -24.00   0.50    0.05    --  -66.25 109.00 -50.00   52
159  ω    -23.00   3.00   0.50    0.05    --  -10.00 103.00 -49.45   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0098258000
_diffrn_orient_matrix_UB_12      0.1350173000
_diffrn_orient_matrix_UB_13      -0.0349542000
_diffrn_orient_matrix_UB_21      -0.0671573000
_diffrn_orient_matrix_UB_22      -0.0243087000
_diffrn_orient_matrix_UB_23      -0.0357659000
_diffrn_orient_matrix_UB_31      -0.0147766000
_diffrn_orient_matrix_UB_32      0.0206984000
_diffrn_orient_matrix_UB_33      0.1858071000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                3873
_reflns_number_total             3946
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.498(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+5.2258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          
;
Refined as inversion twin. No higher symmetry space group is compatible with systematic absences.
Mixed disordered site (MeCN/H2O) could not be
modelled without excessive constraints and was
removed using Olex2 masking procedure.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.502(9)
 0.498(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C6(H6A,H6B), C11(H11A,H11B), C8(H8A,H8B), C7(H7A,
 H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C13(H13), C14(H14), C4(H4), C15(H15), C16(H16), C2(H2), C3(H3)
;
_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 0.500000 0.500000 0.59456(6) 0.02942(15) Uani 1 2 d S T P . .
S1A S 0.17871(7) 0.5064(2) 0.0481(2) 0.0428(4) Uani 1 1 d . . . . .
F1 F 0.500000 0.500000 0.3127(6) 0.0334(9) Uani 1 2 d S T P . .
O2A O 0.2073(2) 0.4930(7) -0.1117(6) 0.0500(12) Uani 1 1 d . . . . .
C1 C 0.6017(5) 0.3069(8) 0.3713(16) 0.050(3) Uani 1 1 d . . . . .
H1 H 0.564532 0.286441 0.319446 0.060 Uiso 1 1 calc R U . . .
O3A O 0.1841(3) 0.6232(5) 0.1233(8) 0.0540(15) Uani 1 1 d . . . . .
C9 C 0.5948(4) 0.3525(9) 0.8917(17) 0.051(2) Uani 1 1 d . . . . .
H9A H 0.607647 0.295457 0.803607 0.062 Uiso 1 1 calc R U . . .
H9B H 0.624771 0.348530 0.983136 0.062 Uiso 1 1 calc R U . . .
F1A F 0.2020(3) 0.4116(5) 0.3401(7) 0.0689(16) Uani 1 1 d . . . . .
C10 C 0.5348(4) 0.3137(7) 0.9577(10) 0.046(2) Uani 1 1 d . . . . .
H10A H 0.538553 0.232767 1.008330 0.055 Uiso 1 1 calc R U . . .
H10B H 0.521679 0.370308 1.046145 0.055 Uiso 1 1 calc R U . . .
N3 N 0.4888(4) 0.3103(5) 0.8242(8) 0.047(2) Uani 1 1 d . . . . .
N4 N 0.5946(3) 0.4777(7) 0.8206(9) 0.0490(19) Uani 1 1 d . . . . .
C6 C 0.6514(3) 0.4967(11) 0.7227(10) 0.0493(16) Uani 1 1 d . . . . .
H6A H 0.653062 0.581002 0.682774 0.059 Uiso 1 1 calc R U . . .
H6B H 0.686708 0.482744 0.795875 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4161(4) 0.0923(7) 0.5475(11) 0.0412(18) Uani 1 1 d . . . . .
H13 H 0.420808 0.021022 0.611803 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6543(3) 0.4133(7) 0.5767(12) 0.0431(18) Uani 1 1 d . . . . .
N1 N 0.6013(3) 0.3846(6) 0.5037(9) 0.0422(15) Uani 1 1 d . . . . .
C11 C 0.4954(5) 0.1956(5) 0.7264(9) 0.0420(16) Uani 1 1 d . . . . .
H11A H 0.488888 0.125541 0.800740 0.050 Uiso 1 1 calc R U . . .
H11B H 0.536624 0.190101 0.679637 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3762(3) 0.0951(6) 0.4155(11) 0.0411(17) Uani 1 1 d . . . . .
H14 H 0.353776 0.025415 0.385654 0.049 Uiso 1 1 calc R U . . .
N2 N 0.4431(3) 0.2976(5) 0.5016(8) 0.0369(14) Uani 1 1 d . . . . .
C4 C 0.7084(4) 0.3688(9) 0.5194(13) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.745052 0.390963 0.572519 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3694(4) 0.2016(7) 0.3273(11) 0.0405(17) Uani 1 1 d . . . . .
H15 H 0.341983 0.206609 0.236457 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4033(4) 0.3001(8) 0.3741(12) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.398391 0.373123 0.313740 0.044 Uiso 1 1 calc R U . . .
C2 C 0.6543(5) 0.2572(8) 0.3106(12) 0.057(3) Uani 1 1 d . . . . .
H2 H 0.653427 0.200984 0.221235 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5742(5) 0.6859(8) 0.8983(15) 0.052(2) Uani 1 1 d . . . . .
H8A H 0.603400 0.712822 0.812458 0.062 Uiso 1 1 calc R U . . .
H8B H 0.576281 0.743572 0.992489 0.062 Uiso 1 1 calc R U . . .
O1A O 0.1202(3) 0.4517(6) 0.0608(9) 0.0656(18) Uani 1 1 d . . . . .
C7 C 0.5928(4) 0.5636(8) 0.9600(11) 0.048(2) Uani 1 1 d . . . . .
H7A H 0.633063 0.568655 1.012761 0.058 Uiso 1 1 calc R U . . .
H7B H 0.563724 0.535254 1.045276 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7089(4) 0.2915(9) 0.3838(14) 0.062(3) Uani 1 1 d . . . . .
H3 H 0.746009 0.262040 0.340772 0.075 Uiso 1 1 calc R U . . .
C12 C 0.4494(3) 0.1942(6) 0.5858(10) 0.0352(15) Uani 1 1 d . . . . .
F3A F 0.2808(2) 0.4494(4) 0.1940(7) 0.0561(13) Uani 1 1 d . . . . .
F2A F 0.2248(3) 0.2974(4) 0.1317(7) 0.0601(14) Uani 1 1 d . . . . .
C1A C 0.2234(4) 0.4116(7) 0.1857(11) 0.0453(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 F1 2.256(5) . ?
La1 N3 2.807(6) 2_665 ?
La1 N3 2.807(6) . ?
La1 N4 2.782(7) 2_665 ?
La1 N4 2.782(7) . ?
La1 N1 2.687(6) 2_665 ?
La1 N1 2.687(6) . ?
La1 N2 2.683(6) 2_665 ?
La1 N2 2.683(6) . ?
S1A O2A 1.436(5) . ?
S1A O3A 1.435(6) . ?
S1A O1A 1.436(7) . ?
S1A C1A 1.818(9) . ?
C1 H1 0.9500 . ?
C1 N1 1.367(13) . ?
C1 C2 1.379(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.496(13) . ?
C9 N4 1.502(12) . ?
F1A C1A 1.324(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N3 1.478(10) . ?
N3 C11 1.502(9) . ?
N3 C8 1.519(12) 2_665 ?
N4 C6 1.498(9) . ?
N4 C7 1.469(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.492(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(11) . ?
C13 C12 1.385(10) . ?
C5 N1 1.350(10) . ?
C5 C4 1.377(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.519(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(12) . ?
N2 C16 1.350(11) . ?
N2 C12 1.339(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(11) . ?
C16 H16 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.399(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.503(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 H3 0.9500 . ?
F3A C1A 1.342(11) . ?
F2A C1A 1.340(9) . ?

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
F1 La1 N3 130.91(13) . 2_665 ?
F1 La1 N3 130.91(13) . . ?
F1 La1 N4 130.56(14) . . ?
F1 La1 N4 130.56(14) . 2_665 ?
F1 La1 N1 74.30(15) . 2_665 ?
F1 La1 N1 74.30(15) . . ?
F1 La1 N2 73.89(14) . . ?
F1 La1 N2 73.89(14) . 2_665 ?
N3 La1 N3 98.2(3) . 2_665 ?
N4 La1 N3 64.8(2) 2_665 . ?
N4 La1 N3 64.8(2) 2_665 2_665 ?
N4 La1 N3 64.8(2) . 2_665 ?
N4 La1 N3 64.8(2) . . ?
N4 La1 N4 98.9(3) . 2_665 ?
N1 La1 N3 117.5(2) . 2_665 ?
N1 La1 N3 117.5(2) 2_665 . ?
N1 La1 N3 83.9(2) . . ?
N1 La1 N3 83.9(2) 2_665 2_665 ?
N1 La1 N4 148.1(2) . 2_665 ?
N1 La1 N4 148.1(2) 2_665 . ?
N1 La1 N4 60.2(2) 2_665 2_665 ?
N1 La1 N4 60.2(2) . . ?
N1 La1 N1 148.6(3) . 2_665 ?
N2 La1 N3 60.74(19) 2_665 2_665 ?
N2 La1 N3 148.45(19) . 2_665 ?
N2 La1 N3 148.4(2) 2_665 . ?
N2 La1 N3 60.74(19) . . ?
N2 La1 N4 117.4(2) . . ?
N2 La1 N4 84.3(2) 2_665 . ?
N2 La1 N4 84.3(2) . 2_665 ?
N2 La1 N4 117.4(2) 2_665 2_665 ?
N2 La1 N1 85.3(2) 2_665 2_665 ?
N2 La1 N1 86.1(2) . 2_665 ?
N2 La1 N1 86.1(2) 2_665 . ?
N2 La1 N1 85.3(2) . . ?
N2 La1 N2 147.8(3) . 2_665 ?
O2A S1A C1A 103.8(4) . . ?
O3A S1A O2A 115.5(5) . . ?
O3A S1A O1A 115.3(4) . . ?
O3A S1A C1A 103.0(4) . . ?
O1A S1A O2A 114.7(4) . . ?
O1A S1A C1A 101.8(4) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(10) . . ?
C2 C1 H1 119.0 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C10 C9 N4 113.5(7) . . ?
N4 C9 H9A 108.9 . . ?
N4 C9 H9B 108.9 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N3 C10 C9 111.5(8) . . ?
N3 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C10 N3 La1 113.2(4) . . ?
C10 N3 C11 109.4(6) . . ?
C10 N3 C8 110.6(8) . 2_665 ?
C11 N3 La1 106.7(4) . . ?
C11 N3 C8 108.4(7) . 2_665 ?
C8 N3 La1 108.5(5) 2_665 . ?
C9 N4 La1 109.3(6) . . ?
C6 N4 La1 106.4(4) . . ?
C6 N4 C9 109.1(8) . . ?
C7 N4 La1 114.5(5) . . ?
C7 N4 C9 108.3(8) . . ?
C7 N4 C6 109.2(7) . . ?
N4 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 N4 111.0(7) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(7) . . ?
C12 C13 H13 120.2 . . ?
N1 C5 C6 116.7(6) . . ?
N1 C5 C4 122.0(9) . . ?
C4 C5 C6 121.4(8) . . ?
C1 N1 La1 121.1(6) . . ?
C5 N1 La1 119.8(5) . . ?
C5 N1 C1 118.7(8) . . ?
N3 C11 H11A 109.8 . . ?
N3 C11 H11B 109.8 . . ?
N3 C11 C12 109.2(7) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(7) . . ?
C15 C14 H14 120.7 . . ?
C16 N2 La1 120.0(5) . . ?
C12 N2 La1 122.0(5) . . ?
C12 N2 C16 117.8(7) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(9) . . ?
C3 C4 H4 120.3 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(8) . . ?
C16 C15 H15 120.6 . . ?
N2 C16 C15 123.0(8) . . ?
N2 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.5(10) . . ?
C3 C2 H2 120.8 . . ?
N3 C8 H8A 108.8 2_665 . ?
N3 C8 H8B 108.8 2_665 . ?
H8A C8 H8B 107.7 . . ?
C7 C8 N3 113.9(7) . 2_665 ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
N4 C7 C8 110.2(8) . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C4 C3 C2 119.3(8) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C13 C12 C11 122.0(7) . . ?
N2 C12 C13 122.3(7) . . ?
N2 C12 C11 115.7(6) . . ?
F1A C1A S1A 111.7(6) . . ?
F1A C1A F3A 107.1(7) . . ?
F1A C1A F2A 108.0(7) . . ?
F3A C1A S1A 111.5(6) . . ?
F2A C1A S1A 111.4(6) . . ?
F2A C1A F3A 106.9(7) . . ?

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 N3 C11 C12 -55.5(8) . . . . ?
La1 N4 C6 C5 -54.3(8) . . . . ?
La1 N4 C7 C8 -41.1(8) . . . . ?
La1 N2 C16 C15 -175.3(7) . . . . ?
La1 N2 C12 C13 174.1(6) . . . . ?
La1 N2 C12 C11 -5.8(9) . . . . ?
O2A S1A C1A F1A -178.6(7) . . . . ?
O2A S1A C1A F3A 61.6(7) . . . . ?
O2A S1A C1A F2A -57.8(7) . . . . ?
C1 C2 C3 C4 3.3(14) . . . . ?
O3A S1A C1A F1A 60.6(7) . . . . ?
O3A S1A C1A F3A -59.2(6) . . . . ?
O3A S1A C1A F2A -178.5(6) . . . . ?
C9 C10 N3 La1 -38.4(8) . . . . ?
C9 C10 N3 C11 80.3(8) . . . . ?
C9 C10 N3 C8 -160.3(7) . . . 2_665 ?
C9 N4 C6 C5 63.4(9) . . . . ?
C9 N4 C7 C8 -163.3(8) . . . . ?
C10 C9 N4 La1 -50.7(10) . . . . ?
C10 C9 N4 C6 -166.6(8) . . . . ?
C10 C9 N4 C7 74.6(10) . . . . ?
C10 N3 C11 C12 -178.2(7) . . . . ?
N3 C11 C12 C13 -136.6(8) . . . . ?
N3 C11 C12 N2 43.4(10) . . . . ?
N3 C8 C7 N4 62.8(11) 2_665 . . . ?
N4 C9 C10 N3 62.2(11) . . . . ?
N4 C6 C5 N1 33.1(11) . . . . ?
N4 C6 C5 C4 -147.2(8) . . . . ?
C6 N4 C7 C8 78.1(9) . . . . ?
C6 C5 N1 La1 8.5(10) . . . . ?
C6 C5 N1 C1 -178.9(8) . . . . ?
C6 C5 C4 C3 179.9(8) . . . . ?
C13 C14 C15 C16 0.6(12) . . . . ?
C5 C4 C3 C2 -1.9(13) . . . . ?
N1 C1 C2 C3 -2.4(14) . . . . ?
N1 C5 C4 C3 -0.5(13) . . . . ?
C14 C13 C12 C11 -178.2(8) . . . . ?
C14 C13 C12 N2 1.8(12) . . . . ?
C14 C15 C16 N2 0.3(14) . . . . ?
C4 C5 N1 La1 -171.1(6) . . . . ?
C4 C5 N1 C1 1.4(12) . . . . ?
C16 N2 C12 C13 -0.9(11) . . . . ?
C16 N2 C12 C11 179.2(7) . . . . ?
C2 C1 N1 La1 172.5(7) . . . . ?
C2 C1 N1 C5 0.1(13) . . . . ?
C8 N3 C11 C12 61.1(9) 2_665 . . . ?
O1A S1A C1A F1A -59.2(7) . . . . ?
O1A S1A C1A F3A -179.0(6) . . . . ?
O1A S1A C1A F2A 61.7(7) . . . . ?
C7 N4 C6 C5 -178.4(7) . . . . ?
C12 C13 C14 C15 -1.7(12) . . . . ?
C12 N2 C16 C15 -0.2(13) . . . . ?

_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 0.000 0.500 0.802 50.1 14.8 ?
2 0.500 1.000 0.198 50.1 15.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2024-11-04
_olex2_date_sample_submission    2024-11-04
_olex2_submission_original_sample_id rs041124_1_1
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.767
_oxdiff_exptl_absorpt_empirical_full_min 0.703
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.502(9)
2 0.498(9)

####################################################################### 
# 
# 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_rs151024_3_1_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2496543'
loop_
_audit_author_name
_audit_author_address
'Nils Trapp'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2025-10-22 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_audit_creation_date             2025-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
stefan.gruber@pharma.ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C26 H36 La N4 O9), 2(C F3 O3 S), Cl, 7(H2 O), C6 H16 N'
_chemical_formula_sum            'C60 H102 Cl F6 La2 N9 O31 S2'
_chemical_formula_weight         1936.89
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H41.5F4LaN4.5O15S
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.7514(3)
_cell_length_b                   10.1970(2)
_cell_length_c                   23.4460(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.158(2)
_cell_angle_gamma                90
_cell_volume                     3981.80(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35629
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.0840
_cell_measurement_theta_min      3.7430
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.229
_exptl_absorpt_coefficient_mu    9.855
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.120a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1980
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 1 0.0169
-1 -2 0 0.1007
0 6 -4 0.0996
11 0 -5 0.0143
6 0 -13 0.0113
-6 0 13 0.0160
0 0 -15 0.0046
-6 0 -12 0.0059
1 0 15 0.0107
3 -6 0 0.1004

_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.018
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
2.0011 -0.0015 1.0010 0.1487 0.1232 -0.0626
-1.0027 -2.0006 0.0088 -0.1378 -0.1106 -0.2620
0.0060 6.4130 -3.7701 0.0817 0.2213 0.9718
10.6630 -0.0180 -4.5973 0.2273 0.9558 -0.1873
6.2962 -0.2638 -13.2432 -0.4761 0.8776 0.0101
-6.1332 -0.1048 13.3883 0.4749 -0.8756 -0.0687
-0.4667 -0.0673 -15.0797 -0.8820 0.4177 0.2260
-5.7383 0.0630 -12.0267 -0.9445 -0.0763 0.3243
0.5581 -0.1190 15.0578 0.8764 -0.4132 -0.2545
2.9824 -6.0017 -0.0078 -0.1404 0.1286 -0.9277

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18397
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.585
_diffrn_reflns_theta_min         2.653
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  53.00   0.50    0.05    --   14.00  65.00-142.49   54
  2  ω     21.00  48.00   0.50    0.05    --   10.00  67.00  -9.11   54
  3  ω     30.00  56.00   0.50    0.05    --   18.00  63.00  38.15   52
  4  ω     30.00  56.00   0.50    0.05    --   18.00  63.00  74.86   52
  5  ω     30.00  56.00   0.50    0.05    --   18.00  63.00 178.29   52
  6  ω     53.00  84.00   0.50    0.05    --   38.00  55.00  42.37   62
  7  ω     30.00  56.00   0.50    0.05    --   18.00  63.00  56.79   52
  8  ω     41.00  72.00   0.50    0.05    --   26.00  55.00 118.60   62
  9  ω     53.00  84.00   0.50    0.05    --   38.00  55.00 146.78   62
 10  ω     57.00  88.00   0.50    0.05    --   42.00  54.00  87.26   62
 11  ω     61.00  92.00   0.50    0.05    --   46.00  54.00  19.18   62
 12  ω     45.00  76.00   0.50    0.05    --   30.00  55.00   6.12   62
 13  ω     30.00  56.00   0.50    0.05    --   18.00  63.00 -55.47   52
 14  ω     30.00  56.00   0.50    0.05    --   18.00  63.00 -94.51   52
 15  ω     41.00  72.00   0.50    0.05    --   26.00  54.00  28.55   62
 16  ω     57.00  88.00   0.50    0.05    --   42.00  54.00  25.87   62
 17  ω     53.00  84.00   0.50    0.05    --   38.00  54.00  48.80   62
 18  ω     58.00  88.00   0.50    0.05    --   42.00  52.00  50.39   60
 19  ω     57.00  88.00   0.50    0.05    --   42.00  53.00  72.51   62
 20  ω     37.00  68.00   0.50    0.05    --   22.00  54.00 100.95   62
 21  ω     41.00  72.00   0.50    0.05    --   26.00  54.00 115.25   62
 22  ω     50.00  80.00   0.50    0.05    --   34.00  52.00 109.38   60
 23  ω     89.00 120.00   0.50    0.15    --   75.17  57.00 147.32   62
 24  ω     91.00 117.00   0.50    0.15    --   75.17  22.00 147.44   52
 25  ω     83.00 112.00   0.50    0.05    --   70.39  19.00 130.67   58
 26  ω     85.00 112.00   0.50    0.05    --   70.39  20.00  29.26   54
 27  ω     93.00 121.00   0.50    0.15    --   75.17  32.00-129.94   56
 28  ω     76.00 111.00   0.50    0.05    --   70.39  16.00-171.79   70
 29  ω     35.00  84.00   0.50    0.15    --   75.96 -95.00-180.00   98
 30  ω     24.00  72.00   0.50    0.05    --   64.81 -95.00 -90.00   96
 31  ω     24.00  72.00   0.50    0.05    --   64.81 -95.00 -60.00   96
 32  ω     35.00  84.00   0.50    0.15    --   75.96 -95.00  60.00   98
 33  ω     31.00 100.00   0.50    0.15    --   75.96-125.00  60.00  138
 34  ω     31.00 100.00   0.50    0.15    --   75.96-125.00  60.00  138
 35  ω     31.00 100.00   0.50    0.15    --   75.96-125.00 150.00  138
 36  ω    -83.00 -53.00   0.50    0.05    --  -38.00 -55.00   3.85   60
 37  ω    -83.00 -53.00   0.50    0.05    --  -38.00 -55.00  13.94   60
 38  ω    -83.00 -53.00   0.50    0.05    --  -38.00 -55.00 -15.77   60
 39  ω    -87.00 -57.00   0.50    0.05    --  -42.00 -55.00 -33.22   60
 40  ω    -91.00 -61.00   0.50    0.05    --  -46.00 -55.00 -64.74   60
 41  ω    -96.00 -65.00   0.50    0.05    --  -50.00 -54.00 -59.20   62
 42  ω    -92.00 -61.00   0.50    0.05    --  -46.00 -53.00 -57.46   62
 43  ω    -92.00 -61.00   0.50    0.05    --  -46.00 -52.00  17.42   62
 44  ω    -96.00 -65.00   0.50    0.05    --  -50.00 -52.00  54.88   62
 45  ω    -68.00 -37.00   0.50    0.05    --  -22.00 -52.00  20.16   62
 46  ω    -96.00 -65.00   0.50    0.05    --  -50.00 -52.00 -54.12   62
 47  ω    -80.00 -50.00   0.50    0.05    --  -34.00 -51.00 -75.08   60
 48  ω    -96.00 -65.00   0.50    0.05    --  -50.00 -53.00-102.79   62
 49  ω    -88.00 -57.00   0.50    0.05    --  -42.00 -53.00-166.91   62
 50  ω    -98.00 -54.00   0.50    0.05    --  -66.00 -11.00-171.37   88
 51  ω   -112.00 -86.00   0.50    0.05    --  -70.00 -67.00-123.16   52
 52  ω   -116.00 -90.00   0.50    0.15    --  -75.17 -68.00-130.65   52
 53  ω   -116.00 -90.00   0.50    0.15    --  -75.17 -68.00 -30.96   52
 54  ω   -118.00 -87.00   0.50    0.15    --  -75.17 -64.00  -1.62   62
 55  ω   -113.00 -83.00   0.50    0.05    --  -70.00 -64.00 -47.30   60
 56  ω   -116.00 -90.00   0.50    0.15    --  -75.17 -68.00  36.20   52
 57  ω   -116.00 -90.00   0.50    0.15    --  -75.17 -68.00  75.35   52
 58  ω   -117.00 -86.00   0.50    0.15    --  -74.00 -63.00  74.66   62
 59  ω   -113.00 -82.00   0.50    0.05    --  -70.00 -63.00  67.73   62
 60  ω   -117.00 -86.00   0.50    0.15    --  -75.17 -67.00  53.36   62
 61  ω   -118.00 -87.00   0.50    0.15    --  -75.17 -63.00  42.40   62
 62  ω   -113.00 -82.00   0.50    0.05    --  -70.00 -63.00  69.37   62
 63  ω   -113.00 -82.00   0.50    0.05    --  -70.00 -63.00  64.61   62
 64  ω   -113.00 -82.00   0.50    0.05    --  -70.00 -63.00  34.81   62
 65  ω   -113.00 -82.00   0.50    0.05    --  -70.00 -62.00  24.37   62
 66  ω   -113.00 -82.00   0.50    0.05    --  -70.00 -63.00 -10.17   62
 67  ω   -113.00 -82.00   0.50    0.05    --  -70.00 -63.00 -41.44   62
 68  ω   -113.00 -82.00   0.50    0.05    --  -70.00 -62.00 -36.32   62
 69  ω   -119.00 -88.00   0.50    0.15    --  -75.17 -62.00 -47.19   62
 70  ω   -113.00 -82.00   0.50    0.05    --  -70.00 -62.00  16.38   62
 71  ω   -117.00 -86.00   0.50    0.15    --  -74.00 -62.00  32.84   62
 72  ω   -115.00 -83.00   0.50    0.05    --  -71.07 -62.00  10.95   64
 73  ω   -113.00 -82.00   0.50    0.05    --  -70.00 -62.00   4.26   62
 74  ω   -117.00 -86.00   0.50    0.15    --  -74.00 -62.00-155.10   62
 75  ω   -114.00 -83.00   0.50    0.05    --  -70.00 -61.00   8.01   62
 76  ω   -115.00 -84.00   0.50    0.05    --  -71.07 -61.00  13.89   62
 77  ω   -115.00 -84.00   0.50    0.05    --  -71.07 -61.00 -15.10   62
 78  ω   -115.00 -84.00   0.50    0.05    --  -71.07 -60.00 -20.92   62
 79  ω   -115.00 -84.00   0.50    0.05    --  -71.07 -60.00 -26.61   62
 80  ω   -115.00 -84.00   0.50    0.05    --  -71.07 -60.00 -31.84   62
 81  ω   -116.00 -85.00   0.50    0.05    --  -71.07 -57.00  -7.69   62
 82  ω   -115.00 -84.00   0.50    0.05    --  -71.07 -60.00  -0.17   62
 83  ω   -110.00 -80.00   0.50    0.05    --  -66.00 -59.00  11.04   60
 84  ω    -99.00 -69.00   0.50    0.05    --  -54.00 -55.00 -52.16   60
 85  ω   -121.00 -90.00   0.50    0.15    --  -75.17 -54.00 -11.41   62
 86  ω    -99.00 -69.00   0.50    0.05    --  -54.00 -55.00  33.68   60
 87  ω   -100.00 -70.00   0.50    0.05    --  -54.00 -51.00   4.20   60
 88  ω   -121.00 -90.00   0.50    0.15    --  -75.17 -55.00  49.33   62
 89  ω   -115.00 -84.00   0.50    0.05    --  -70.00 -57.00  78.12   62
 90  ω   -114.00 -83.00   0.50    0.05    --  -70.00 -61.00 176.57   62
 91  ω   -105.00 -74.00   0.50    0.05    --  -58.00 -49.00 176.30   62
 92  ω   -117.00 -86.00   0.50    0.05    --  -71.07 -52.00  67.02   62
 93  ω   -117.00 -90.00   0.50    0.15    --  -75.17 -21.00  91.71   54
 94  ω   -115.00 -87.00   0.50    0.05    --  -71.07 -25.00 -14.44   56
 95  ω   -117.00 -89.00   0.50    0.15    --  -75.17 -20.00-114.42   56
 96  ω   -117.00 -89.00   0.50    0.15    --  -75.17 -20.00-130.27   56
 97  ω   -103.00 -70.00   0.50    0.05    --  -62.00 -17.00-120.00   66
 98  ω   -113.00 -82.00   0.50    0.05    --  -66.00 -50.00-127.10   62
 99  ω   -117.00 -91.00   0.50    0.15    --  -75.17 -22.00 -18.17   52
100  ω   -112.00 -82.00   0.50    0.05    --  -71.07 -18.00  88.97   60
101  ω   -112.00 -82.00   0.50    0.05    --  -71.07 -18.00 142.91   60
102  ω   -109.00 -76.00   0.50    0.05    --  -70.00 -15.00 107.06   66
103  ω    -66.00 -34.00   0.50    0.05    --  -71.07  78.00-144.23   64
104  ω    -64.00 -32.00   0.50    0.05    --  -71.07  75.00-130.16   64
105  ω    -65.00 -33.00   0.50    0.05    --  -71.07  76.00-122.32   64
106  ω    -64.00 -32.00   0.50    0.05    --  -71.07  75.00 -21.09   64
107  ω    -57.00 -30.00   0.50    0.05    --  -71.07  68.00  24.97   54
108  ω    -57.00 -30.00   0.50    0.05    --  -71.07  68.00 133.15   54
109  ω    -62.00 -31.00   0.50    0.05    --  -71.07  72.00 139.50   62
110  ω    -62.00 -31.00   0.50    0.05    --  -71.07  71.00  60.24   62
111  ω    -57.00 -30.00   0.50    0.05    --  -71.07  68.00 -44.40   54
112  ω    -35.00  -8.00   0.50    0.05    --  -54.00  52.00-111.61   54
113  ω    -57.00 -30.00   0.50    0.05    --  -71.07  68.00 -60.67   54
114  ω    -69.00 -34.00   0.50    0.05    --  -71.07  82.00  11.89   70
115  ω    -90.00 -20.00   0.50    0.05    --  -64.31 125.00  90.00  140
116  ω    -95.00 -25.00   0.50    0.05    --  -69.39 125.00  60.00  140
117  ω   -100.00 -30.00   0.50    0.15    --  -75.17 124.00  27.56  140
118  ω    -98.00 -30.00   0.50    0.15    --  -75.17 120.00  14.32  136
119  ω    -93.00 -32.00   0.50    0.15    --  -75.17 112.00 -13.83  122
120  ω    -93.00 -32.00   0.50    0.15    --  -75.17 112.00 -13.83  122
121  ω    -27.00  -1.00   0.50    0.05    --  -10.00 111.00-173.39   52
122  ω    -94.00 -32.00   0.50    0.15    --  -75.17 114.00-141.48  124
123  ω    -95.00 -25.00   0.50    0.05    --  -69.39 125.00 -90.00  140
124  ω    -75.00 -32.00   0.50    0.05    --  -71.07  91.00 151.80   86
125  ω    -74.00 -20.00   0.50    0.05    --  -62.00 102.00 154.53  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0459155000
_diffrn_orient_matrix_UB_12      0.0461295000
_diffrn_orient_matrix_UB_13      0.0568637000
_diffrn_orient_matrix_UB_21      0.0766667000
_diffrn_orient_matrix_UB_22      0.0167149000
_diffrn_orient_matrix_UB_23      -0.0301483000
_diffrn_orient_matrix_UB_31      -0.0237417000
_diffrn_orient_matrix_UB_32      0.1427990000
_diffrn_orient_matrix_UB_33      -0.0148914000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                17778
_reflns_number_total             18397
_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 1.171.43.120a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.018(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         18397
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.068
_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)+(0.0637P)²+13.8785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1222
_refine_special_details          
'Twinned specimen, hklf5 data used for final refinement.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6974(12)
 0.3026(12)
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
 O1E-H1EB = O1E-H1EA = O2E-H2EB = O2E-H2EA = O3E-H3EA = O3E-H3EB = O6E-H6EA =
 O6E-H6EB = O9B-H9BA = O9B-H9BB = O9A-H9AB = O9A-H9AA = O7E-H7EB = O7E-H7EA =
 O4E-H4EB = O4E-H4EA = O5E-H5EB = O5E-H5EA
 0.93 with sigma of 0.02
 H6EB-H6EA = H9BA-H9BB = H3EA-H3EB = H5EA-H5EB = H4EA-H4EB = H1EB-H1EA = H2EA-
 H2EB = H7EB-H7EA = H9AA-H9AB
 1.44 with sigma of 0.02
 H1EA-H2EB
 -2.4 with sigma of 0.02
 N1C-H1C
 0.93 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C4B(H4BA,H4BB), C11A(H11C,H11D), C4A(H4AA,H4AB), C19B(H19A,H19B), C19A(H19C,
 H19D), C1B(H1BA,H1BB), C6B(H6BA,H6BB), C3A(H3AA,H3AB), C6A(H6AA,H6AB),
 C8B(H8BA,H8BB), C3B(H3BA,H3BB), C44C(H44A,H44B), C2B(H2BA,H2BB), C18A(H18C,
 H18D), C7B(H7BA,H7BB), C10A(H10C,H10D), C9B(H9BC,H9BD), C10B(H10A,H10B),
 C2A(H2AA,H2AB), C1A(H1AA,H1AB), C5B(H5BA,H5BB), C8A(H8AA,H8AB), C9A(H9AC,H9AD),
  C20B(H20A,H20B), C11B(H11A,H11B), C5A(H5AA,H5AB), C18B(H18A,H18B), C42C(H42A,
 H42B), C20A(H20C,H20D), C40C(H40A,H40B), C7A(H7AA,H7AB)
4.b Aromatic/amide H refined with riding coordinates:
 C24A(H24A), C22A(H22A), C13B(H13B), C15B(H15B), C22B(H22B), C13A(H13A),
 C15A(H15A), C14A(H14A), C24B(H24B), C14B(H14B), C23A(H23A), C23B(H23B)
4.c Idealised Me refined as rotating group:
 C45C(H45A,H45B,H45C), C41C(H41A,H41B,H41C), C43C(H43A,H43B,H43C)
;
_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
La1B La 0.23861(3) 0.34635(5) 0.76745(2) 0.01777(13) Uani 1 1 d . . . . .
La1A La 0.21328(3) 0.32164(5) 0.20461(2) 0.01952(14) Uani 1 1 d . . . . .
S1D S 0.16886(16) 0.6812(3) 0.48903(11) 0.0263(6) Uani 1 1 d . . . . .
S2D S 0.63140(18) 0.2909(3) -0.01072(12) 0.0319(6) Uani 1 1 d . . . . .
Cl1E Cl 0.9604(2) 0.3000(4) 0.97140(14) 0.0494(9) Uani 1 1 d . . . . .
O2B O 0.0743(4) 0.3549(9) 0.7703(3) 0.0267(16) Uani 1 1 d . . . . .
O2E O 0.7822(5) 0.2804(8) 0.1603(4) 0.0346(19) Uani 1 1 d D . . . .
H2EA H 0.797(7) 0.326(13) 0.194(3) 0.052 Uiso 1 1 d D U . . .
H2EB H 0.812(6) 0.321(13) 0.135(3) 0.052 Uiso 1 1 d D U . . .
O4A O 0.1046(5) 0.2394(8) 0.1088(3) 0.0270(17) Uani 1 1 d . . . . .
O4B O 0.3761(5) 0.4693(8) 0.8172(3) 0.0273(17) Uani 1 1 d . . . . .
O9B O 0.2025(5) 0.5168(8) 0.8370(3) 0.0281(17) Uani 1 1 d D . . . .
H9BA H 0.205(8) 0.608(3) 0.839(5) 0.042 Uiso 1 1 d D U . . .
H9BB H 0.193(9) 0.495(11) 0.874(3) 0.042 Uiso 1 1 d D U . . .
F6D F 0.4997(6) 0.4046(9) 0.0143(4) 0.054(2) Uani 1 1 d . . . . .
O6D O 0.5956(5) 0.2942(10) -0.0691(4) 0.041(2) Uani 1 1 d . . . . .
F3D F 0.0339(5) 0.6488(9) 0.4235(3) 0.050(2) Uani 1 1 d . . . . .
O4E O 0.4422(5) 0.4563(8) 0.4352(4) 0.0306(18) Uani 1 1 d D . . . .
H4EA H 0.407(7) 0.442(13) 0.462(4) 0.046 Uiso 1 1 d D U . . .
H4EB H 0.429(8) 0.392(10) 0.408(4) 0.046 Uiso 1 1 d D U . . .
O6A O 0.4092(5) 0.2681(8) 0.3554(3) 0.0314(18) Uani 1 1 d . . . . .
F4D F 0.5640(5) 0.3063(9) 0.0856(3) 0.051(2) Uani 1 1 d . . . . .
O2A O 0.2605(5) 0.5809(8) 0.2337(4) 0.0328(18) Uani 1 1 d . . . . .
O7A O 0.1690(5) 0.0903(7) 0.2006(3) 0.0231(16) Uani 1 1 d . . . . .
O9A O 0.1551(5) 0.4934(8) 0.1381(3) 0.0263(17) Uani 1 1 d D . . . .
H9AA H 0.161(8) 0.584(3) 0.138(5) 0.039 Uiso 1 1 d D U . . .
H9AB H 0.132(8) 0.477(10) 0.102(3) 0.039 Uiso 1 1 d D U . . .
O1B O 0.1691(5) 0.2605(8) 0.8654(3) 0.0255(16) Uani 1 1 d . . . . .
F1D F 0.0409(5) 0.8305(10) 0.4708(4) 0.056(2) Uani 1 1 d . . . . .
O6E O 0.2081(6) 0.4951(9) 0.9548(4) 0.040(2) Uani 1 1 d D . . . .
H6EA H 0.159(4) 0.523(13) 0.964(7) 0.059 Uiso 1 1 d D U . . .
H6EB H 0.241(6) 0.567(9) 0.965(7) 0.059 Uiso 1 1 d D U . . .
F2D F 0.0215(4) 0.6479(9) 0.5139(3) 0.048(2) Uani 1 1 d . . . . .
O3B O 0.2701(5) 0.6076(8) 0.7396(3) 0.0271(17) Uani 1 1 d . . . . .
O5B O 0.1992(4) 0.1135(7) 0.7720(3) 0.0220(15) Uani 1 1 d . . . . .
O2D O 0.1765(5) 0.5403(8) 0.4910(3) 0.0312(18) Uani 1 1 d . . . . .
F5D F 0.4979(5) 0.1950(9) 0.0190(3) 0.048(2) Uani 1 1 d . . . . .
O8B O 0.3866(5) 0.3207(10) 0.6130(3) 0.038(2) Uani 1 1 d . . . . .
N4A N 0.1834(5) 0.1936(9) 0.3034(4) 0.0211(19) Uani 1 1 d . . . . .
O3E O 0.8309(7) 0.2564(9) 0.8678(4) 0.045(2) Uani 1 1 d D . . . .
H3EA H 0.835(8) 0.304(14) 0.835(4) 0.067 Uiso 1 1 d D U . . .
H3EB H 0.874(6) 0.285(15) 0.892(5) 0.067 Uiso 1 1 d D U . . .
O7B O 0.3192(4) 0.3867(7) 0.6852(3) 0.0235(16) Uani 1 1 d . . . . .
O7E O 0.0830(6) 0.5014(10) 0.0254(4) 0.045(2) Uani 1 1 d D . . . .
H7EA H 0.048(7) 0.439(11) 0.010(7) 0.067 Uiso 1 1 d D U . . .
H7EB H 0.050(7) 0.568(10) 0.036(7) 0.067 Uiso 1 1 d D U . . .
N1C N 0.5794(6) 0.3698(9) 0.4980(4) 0.025(2) Uani 1 1 d D . . . .
H1C H 0.535(5) 0.386(12) 0.471(4) 0.030 Uiso 1 1 d D U . . .
N3A N 0.3392(5) 0.1476(9) 0.2179(4) 0.0234(19) Uani 1 1 d . . . . .
N3B N 0.3626(5) 0.1808(9) 0.7478(4) 0.0230(19) Uani 1 1 d . . . . .
O6BB O 0.1806(5) -0.0900(8) 0.7372(3) 0.0322(18) Uani 1 1 d . . . . .
O3A O 0.0498(4) 0.3375(9) 0.2082(3) 0.0299(16) Uani 1 1 d . . . . .
N2A N 0.2737(6) 0.1884(11) 0.1078(4) 0.030(2) Uani 1 1 d . . . . .
O1A O 0.3328(5) 0.4400(8) 0.1517(4) 0.036(2) Uani 1 1 d . . . . .
O5A O 0.3240(4) 0.3509(8) 0.2845(3) 0.0275(15) Uani 1 1 d . . . . .
N1B N 0.1394(6) 0.4779(9) 0.6736(4) 0.0234(19) Uani 1 1 d . . . . .
C4B C 0.3798(7) 0.6090(12) 0.8117(6) 0.032(3) Uani 1 1 d . . . . .
H4BA H 0.435687 0.639297 0.821879 0.038 Uiso 1 1 calc R U . . .
H4BB H 0.345466 0.650787 0.838344 0.038 Uiso 1 1 calc R U . . .
C11A C 0.1888(9) 0.3976(11) 0.3563(5) 0.034(3) Uani 1 1 d . . . . .
H11C H 0.161932 0.430989 0.389026 0.041 Uiso 1 1 calc R U . . .
H11D H 0.245926 0.424411 0.362237 0.041 Uiso 1 1 calc R U . . .
O4D O 0.6772(6) 0.4068(9) 0.0082(4) 0.042(2) Uani 1 1 d . . . . .
C26A C 0.3718(6) 0.2644(11) 0.3066(5) 0.022(2) Uani 1 1 d . . . . .
O5D O 0.6670(6) 0.1675(10) 0.0079(5) 0.052(3) Uani 1 1 d . . . . .
O3D O 0.2000(5) 0.7431(9) 0.4410(4) 0.038(2) Uani 1 1 d . . . . .
O5E O 0.3309(6) 0.4294(11) 0.5108(4) 0.049(3) Uani 1 1 d D . . . .
H5EA H 0.344(8) 0.402(17) 0.548(3) 0.073 Uiso 1 1 d D U . . .
H5EB H 0.277(3) 0.449(18) 0.509(6) 0.073 Uiso 1 1 d D U . . .
N4B N 0.1767(6) 0.2194(9) 0.6699(4) 0.0219(18) Uani 1 1 d . . . . .
C24A C 0.4424(7) 0.0544(11) 0.2847(5) 0.027(2) Uani 1 1 d . . . . .
H24A H 0.473061 0.057032 0.321188 0.032 Uiso 1 1 calc R U . . .
C25A C 0.3859(6) 0.1485(11) 0.2691(5) 0.023(2) Uani 1 1 d . . . . .
N1A N 0.1502(6) 0.4558(10) 0.3019(4) 0.029(2) Uani 1 1 d . . . . .
O1E O 0.8369(6) 0.3703(10) 0.0582(4) 0.043(2) Uani 1 1 d D . . . .
H1EA H 0.788(3) 0.372(14) 0.035(3) 0.064 Uiso 1 1 d D U . . .
H1EB H 0.863(7) 0.302(11) 0.041(6) 0.064 Uiso 1 1 d D U . . .
C4A C 0.0269(7) 0.2090(14) 0.1236(5) 0.035(3) Uani 1 1 d . . . . .
H4AA H 0.029238 0.128942 0.147648 0.042 Uiso 1 1 calc R U . . .
H4AB H -0.009797 0.191990 0.088425 0.042 Uiso 1 1 calc R U . . .
C19B C 0.4151(7) 0.2833(12) 0.8738(5) 0.029(3) Uani 1 1 d . . . . .
H19A H 0.452362 0.260437 0.845310 0.035 Uiso 1 1 calc R U . . .
H19B H 0.439613 0.253826 0.911951 0.035 Uiso 1 1 calc R U . . .
O1D O 0.1879(5) 0.7458(9) 0.5435(4) 0.040(2) Uani 1 1 d . . . . .
C17A C 0.1729(6) 0.0067(11) 0.2405(4) 0.021(2) Uani 1 1 d . . . . .
N2B N 0.3379(6) 0.2137(9) 0.8593(4) 0.025(2) Uani 1 1 d . . . . .
C22A C 0.4086(7) -0.0455(11) 0.1935(5) 0.026(2) Uani 1 1 d . . . . .
H22A H 0.416637 -0.111093 0.165864 0.031 Uiso 1 1 calc R U . . .
C45C C 0.6104(8) 0.3183(16) 0.6040(5) 0.042(3) Uani 1 1 d . . . . .
H45A H 0.626759 0.229512 0.594241 0.063 Uiso 1 1 calc R U . . .
H45B H 0.585634 0.315837 0.640037 0.063 Uiso 1 1 calc R U . . .
H45C H 0.657580 0.375613 0.608522 0.063 Uiso 1 1 calc R U . . .
C19A C 0.2134(8) 0.1814(13) 0.0568(5) 0.035(3) Uani 1 1 d . . . . .
H19C H 0.231838 0.117470 0.029268 0.042 Uiso 1 1 calc R U . . .
H19D H 0.209521 0.268203 0.037860 0.042 Uiso 1 1 calc R U . . .
C1B C 0.1520(7) 0.6207(11) 0.6750(5) 0.028(3) Uani 1 1 d . . . . .
H1BA H 0.124319 0.658936 0.706366 0.034 Uiso 1 1 calc R U . . .
H1BB H 0.127858 0.659304 0.638396 0.034 Uiso 1 1 calc R U . . .
C21A C 0.3508(7) 0.0514(11) 0.1812(5) 0.025(2) Uani 1 1 d . . . . .
C6B C 0.2107(7) 0.1615(11) 0.9001(4) 0.028(2) Uani 1 1 d . . . . .
H6BA H 0.207479 0.076466 0.879679 0.034 Uiso 1 1 calc R U . . .
H6BB H 0.186094 0.151114 0.936426 0.034 Uiso 1 1 calc R U . . .
C13B C 0.1536(7) 0.2068(12) 0.5679(5) 0.029(3) Uani 1 1 d . . . . .
H13B H 0.144894 0.250670 0.532069 0.034 Uiso 1 1 calc R U . . .
C2D C 0.5444(8) 0.2995(12) 0.0291(5) 0.032(3) Uani 1 1 d . . . . .
C3A C -0.0035(6) 0.3204(15) 0.1556(5) 0.036(3) Uani 1 1 d . . . . .
H3AA H -0.004561 0.401221 0.132123 0.043 Uiso 1 1 calc R U . . .
H3AB H -0.058795 0.301975 0.164662 0.043 Uiso 1 1 calc R U . . .
C16A C 0.1780(7) 0.0617(11) 0.3004(5) 0.022(2) Uani 1 1 d . . . . .
C6A C 0.3369(10) 0.4050(15) 0.0932(6) 0.044(4) Uani 1 1 d . . . . .
H6AA H 0.383735 0.447372 0.078543 0.053 Uiso 1 1 calc R U . . .
H6AB H 0.287626 0.433788 0.069384 0.053 Uiso 1 1 calc R U . . .
C8B C 0.0436(7) 0.3399(15) 0.8249(4) 0.034(3) Uani 1 1 d . . . . .
H8BA H -0.014941 0.322939 0.819353 0.041 Uiso 1 1 calc R U . . .
H8BB H 0.053041 0.420938 0.847935 0.041 Uiso 1 1 calc R U . . .
C3B C 0.3521(7) 0.6478(12) 0.7519(5) 0.031(3) Uani 1 1 d . . . . .
H3BA H 0.356455 0.744045 0.747497 0.037 Uiso 1 1 calc R U . . .
H3BB H 0.385600 0.605119 0.724964 0.037 Uiso 1 1 calc R U . . .
C12A C 0.1834(8) 0.2505(11) 0.3545(5) 0.028(2) Uani 1 1 d . . . . .
C44C C 0.5505(7) 0.3704(11) 0.5567(5) 0.028(2) Uani 1 1 d . . . . .
H44A H 0.500961 0.317103 0.555319 0.034 Uiso 1 1 calc R U . . .
H44B H 0.536407 0.461432 0.566281 0.034 Uiso 1 1 calc R U . . .
C2B C 0.2392(7) 0.6554(11) 0.6840(5) 0.028(2) Uani 1 1 d . . . . .
H2BA H 0.268181 0.614272 0.653982 0.034 Uiso 1 1 calc R U . . .
H2BB H 0.246160 0.751617 0.682038 0.034 Uiso 1 1 calc R U . . .
C15B C 0.1672(7) 0.0100(12) 0.6230(5) 0.028(2) Uani 1 1 d . . . . .
H15B H 0.167445 -0.082871 0.625993 0.033 Uiso 1 1 calc R U . . .
C18A C 0.1316(8) 0.1415(12) 0.0714(5) 0.035(3) Uani 1 1 d . . . . .
H18C H 0.093828 0.135035 0.035988 0.041 Uiso 1 1 calc R U . . .
H18D H 0.134385 0.054951 0.090591 0.041 Uiso 1 1 calc R U . . .
C7B C 0.0860(7) 0.2275(13) 0.8550(5) 0.031(3) Uani 1 1 d . . . . .
H7BA H 0.063857 0.210323 0.891758 0.037 Uiso 1 1 calc R U . . .
H7BB H 0.079064 0.147582 0.831015 0.037 Uiso 1 1 calc R U . . .
C10A C 0.1668(9) 0.5980(12) 0.3020(6) 0.037(3) Uani 1 1 d . . . . .
H10C H 0.157798 0.634866 0.339847 0.044 Uiso 1 1 calc R U . . .
H10D H 0.128660 0.641016 0.272635 0.044 Uiso 1 1 calc R U . . .
C9B C 0.0313(7) 0.4583(13) 0.7381(5) 0.034(3) Uani 1 1 d . . . . .
H9BC H 0.046987 0.544743 0.755001 0.040 Uiso 1 1 calc R U . . .
H9BD H -0.027255 0.446993 0.738882 0.040 Uiso 1 1 calc R U . . .
C10B C 0.0526(7) 0.4505(12) 0.6771(5) 0.028(2) Uani 1 1 d . . . . .
H10A H 0.039534 0.361821 0.661615 0.033 Uiso 1 1 calc R U . . .
H10B H 0.019828 0.514653 0.653111 0.033 Uiso 1 1 calc R U . . .
C16B C 0.1772(7) 0.0878(11) 0.6710(4) 0.023(2) Uani 1 1 d . . . . .
C17B C 0.3631(6) 0.3073(12) 0.6611(4) 0.024(2) Uani 1 1 d . . . . .
C2A C 0.0226(8) 0.4453(14) 0.2400(6) 0.039(3) Uani 1 1 d . . . . .
H2AA H -0.036400 0.440738 0.240405 0.047 Uiso 1 1 calc R U . . .
H2AB H 0.035962 0.529230 0.222086 0.047 Uiso 1 1 calc R U . . .
C41C C 0.6027(8) 0.2218(15) 0.4156(5) 0.040(3) Uani 1 1 d . . . . .
H41A H 0.552305 0.251139 0.394277 0.060 Uiso 1 1 calc R U . . .
H41B H 0.612628 0.130093 0.406063 0.060 Uiso 1 1 calc R U . . .
H41C H 0.646998 0.276429 0.405191 0.060 Uiso 1 1 calc R U . . .
C1A C 0.0634(8) 0.4374(13) 0.3001(5) 0.035(3) Uani 1 1 d . . . . .
H1AA H 0.041001 0.505590 0.323906 0.042 Uiso 1 1 calc R U . . .
H1AB H 0.052361 0.350803 0.316636 0.042 Uiso 1 1 calc R U . . .
C1D C 0.0602(8) 0.7032(13) 0.4736(5) 0.036(3) Uani 1 1 d . . . . .
C22B C 0.4399(7) -0.0132(11) 0.7668(5) 0.031(2) Uani 1 1 d . . . . .
H22B H 0.458461 -0.080737 0.792849 0.037 Uiso 1 1 calc R U . . .
C5B C 0.2970(7) 0.2036(12) 0.9125(4) 0.031(3) Uani 1 1 d . . . . .
H5BA H 0.299195 0.289774 0.932078 0.037 Uiso 1 1 calc R U . . .
H5BB H 0.326004 0.139410 0.938861 0.037 Uiso 1 1 calc R U . . .
C13A C 0.1790(8) 0.1790(13) 0.4042(5) 0.036(3) Uani 1 1 d . . . . .
H13A H 0.179721 0.222649 0.440043 0.043 Uiso 1 1 calc R U . . .
C8A C 0.3376(9) 0.6154(14) 0.2184(7) 0.047(4) Uani 1 1 d . . . . .
H8AA H 0.379530 0.568213 0.243402 0.056 Uiso 1 1 calc R U . . .
H8AB H 0.346420 0.710738 0.224004 0.056 Uiso 1 1 calc R U . . .
C26B C 0.1872(7) 0.0313(11) 0.7316(4) 0.024(2) Uani 1 1 d . . . . .
C15A C 0.1739(7) -0.0151(12) 0.3480(5) 0.027(2) Uani 1 1 d . . . . .
H15A H 0.171373 -0.107869 0.344426 0.032 Uiso 1 1 calc R U . . .
C9A C 0.2505(8) 0.6283(12) 0.2900(5) 0.037(3) Uani 1 1 d . . . . .
H9AC H 0.259953 0.724110 0.292055 0.044 Uiso 1 1 calc R U . . .
H9AD H 0.289461 0.585080 0.318769 0.044 Uiso 1 1 calc R U . . .
C20B C 0.3566(7) 0.0784(11) 0.8412(5) 0.028(2) Uani 1 1 d . . . . .
H20A H 0.307581 0.023692 0.839320 0.034 Uiso 1 1 calc R U . . .
H20B H 0.397549 0.038918 0.869644 0.034 Uiso 1 1 calc R U . . .
C14A C 0.1735(8) 0.0438(13) 0.4016(5) 0.034(3) Uani 1 1 d . . . . .
H14A H 0.169497 -0.007043 0.435090 0.041 Uiso 1 1 calc R U . . .
C11B C 0.1597(7) 0.4247(11) 0.6179(5) 0.025(2) Uani 1 1 d . . . . .
H11A H 0.118790 0.453903 0.586899 0.030 Uiso 1 1 calc R U . . .
H11B H 0.212304 0.459959 0.609744 0.030 Uiso 1 1 calc R U . . .
C21B C 0.3877(7) 0.0813(11) 0.7829(5) 0.026(2) Uani 1 1 d . . . . .
C24B C 0.4404(7) 0.0933(12) 0.6764(5) 0.031(3) Uani 1 1 d . . . . .
H24B H 0.457835 0.099621 0.639195 0.038 Uiso 1 1 calc R U . . .
C5A C 0.3447(8) 0.2584(14) 0.0910(6) 0.037(3) Uani 1 1 d . . . . .
H5AA H 0.353545 0.232118 0.051497 0.044 Uiso 1 1 calc R U . . .
H5AB H 0.392535 0.231299 0.116817 0.044 Uiso 1 1 calc R U . . .
C18B C 0.4041(8) 0.4294(13) 0.8746(5) 0.031(3) Uani 1 1 d . . . . .
H18A H 0.364487 0.453608 0.901234 0.038 Uiso 1 1 calc R U . . .
H18B H 0.455716 0.473090 0.887548 0.038 Uiso 1 1 calc R U . . .
C42C C 0.6496(8) 0.4592(13) 0.4929(6) 0.035(3) Uani 1 1 d . . . . .
H42A H 0.665470 0.452776 0.453572 0.042 Uiso 1 1 calc R U . . .
H42B H 0.695543 0.429167 0.519831 0.042 Uiso 1 1 calc R U . . .
C14B C 0.1568(7) 0.0717(12) 0.5696(5) 0.032(3) Uani 1 1 d . . . . .
H14B H 0.152050 0.021860 0.535167 0.038 Uiso 1 1 calc R U . . .
C23A C 0.4538(7) -0.0453(11) 0.2456(5) 0.031(3) Uani 1 1 d . . . . .
H23A H 0.492389 -0.112171 0.255130 0.037 Uiso 1 1 calc R U . . .
C12B C 0.1631(7) 0.2795(12) 0.6186(5) 0.027(2) Uani 1 1 d . . . . .
C43C C 0.6322(8) 0.6010(12) 0.5056(6) 0.040(3) Uani 1 1 d . . . . .
H43A H 0.581799 0.627495 0.483526 0.060 Uiso 1 1 calc R U . . .
H43B H 0.676088 0.656164 0.494927 0.060 Uiso 1 1 calc R U . . .
H43C H 0.627383 0.611203 0.546687 0.060 Uiso 1 1 calc R U . . .
C20A C 0.2978(8) 0.0525(12) 0.1248(5) 0.031(3) Uani 1 1 d . . . . .
H20C H 0.327079 0.012648 0.094590 0.037 Uiso 1 1 calc R U . . .
H20D H 0.249205 -0.000845 0.128313 0.037 Uiso 1 1 calc R U . . .
C25B C 0.3893(6) 0.1873(11) 0.6959(5) 0.022(2) Uani 1 1 d . . . . .
C23B C 0.4650(7) -0.0091(13) 0.7126(6) 0.035(3) Uani 1 1 d . . . . .
H23B H 0.498823 -0.075966 0.700328 0.041 Uiso 1 1 calc R U . . .
C40C C 0.5966(8) 0.2337(12) 0.4789(5) 0.032(3) Uani 1 1 d . . . . .
H40A H 0.553461 0.174728 0.489294 0.039 Uiso 1 1 calc R U . . .
H40B H 0.647665 0.203593 0.500021 0.039 Uiso 1 1 calc R U . . .
C7A C 0.3433(9) 0.5807(13) 0.1577(7) 0.045(4) Uani 1 1 d . . . . .
H7AA H 0.301176 0.627052 0.132532 0.055 Uiso 1 1 calc R U . . .
H7AB H 0.396352 0.606847 0.146493 0.055 Uiso 1 1 calc R U . . .
O8A O 0.1696(5) -0.1158(7) 0.2350(3) 0.0282(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1B O2B 2.762(7) . ?
La1B O4B 2.769(8) . ?
La1B O9B 2.501(8) . ?
La1B O1B 2.822(7) . ?
La1B O3B 2.806(8) . ?
La1B O5B 2.470(7) . ?
La1B O7B 2.505(7) . ?
La1B N3B 2.753(9) . ?
La1B N1B 2.936(9) . ?
La1B N4B 2.735(9) . ?
La1B N2B 2.910(9) . ?
La1A O4A 2.861(8) . ?
La1A O2A 2.822(8) . ?
La1A O7A 2.471(7) . ?
La1A O9A 2.475(7) . ?
La1A N4A 2.752(9) . ?
La1A N3A 2.748(9) . ?
La1A O3A 2.753(7) . ?
La1A N2A 2.918(10) . ?
La1A O1A 2.746(8) . ?
La1A O5A 2.508(7) . ?
La1A N1A 2.952(10) . ?
S1D O2D 1.443(9) . ?
S1D O3D 1.437(9) . ?
S1D O1D 1.442(9) . ?
S1D C1D 1.831(13) . ?
S2D O6D 1.434(9) . ?
S2D O4D 1.452(9) . ?
S2D O5D 1.439(10) . ?
S2D C2D 1.815(13) . ?
O2B C8B 1.440(12) . ?
O2B C9B 1.442(14) . ?
O2E H2EA 0.93(3) . ?
O2E H2EB 0.92(3) . ?
O4A C4A 1.417(14) . ?
O4A C18A 1.433(14) . ?
O4B C4B 1.433(14) . ?
O4B C18B 1.435(14) . ?
O9B H9BA 0.93(3) . ?
O9B H9BB 0.93(3) . ?
F6D C2D 1.333(14) . ?
F3D C1D 1.331(15) . ?
O4E H4EA 0.92(3) . ?
O4E H4EB 0.93(3) . ?
O6A C26A 1.243(13) . ?
F4D C2D 1.331(13) . ?
O2A C8A 1.421(17) . ?
O2A C9A 1.433(15) . ?
O7A C17A 1.262(13) . ?
O9A H9AA 0.93(3) . ?
O9A H9AB 0.92(3) . ?
O1B C6B 1.430(13) . ?
O1B C7B 1.427(14) . ?
F1D C1D 1.338(16) . ?
O6E H6EA 0.92(3) . ?
O6E H6EB 0.92(3) . ?
F2D C1D 1.329(15) . ?
O3B C3B 1.431(14) . ?
O3B C2B 1.436(13) . ?
O5B C26B 1.264(13) . ?
F5D C2D 1.326(14) . ?
O8B C17B 1.240(12) . ?
N4A C16A 1.349(14) . ?
N4A C12A 1.332(14) . ?
O3E H3EA 0.93(3) . ?
O3E H3EB 0.92(3) . ?
O7B C17B 1.267(13) . ?
O7E H7EA 0.92(3) . ?
O7E H7EB 0.92(3) . ?
N1C H1C 0.93(3) . ?
N1C C44C 1.508(14) . ?
N1C C42C 1.501(15) . ?
N1C C40C 1.496(15) . ?
N3A C25A 1.360(14) . ?
N3A C21A 1.334(14) . ?
N3B C21B 1.345(14) . ?
N3B C25B 1.344(14) . ?
O6BB C26B 1.249(14) . ?
O3A C3A 1.454(12) . ?
O3A C2A 1.430(15) . ?
N2A C19A 1.481(15) . ?
N2A C5A 1.476(17) . ?
N2A C20A 1.486(15) . ?
O1A C6A 1.425(17) . ?
O1A C7A 1.450(16) . ?
O5A C26A 1.265(13) . ?
N1B C1B 1.472(15) . ?
N1B C10B 1.491(15) . ?
N1B C11B 1.485(13) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C3B 1.483(17) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A N1A 1.490(15) . ?
C11A C12A 1.503(16) . ?
C26A C25A 1.508(15) . ?
O5E H5EA 0.92(3) . ?
O5E H5EB 0.92(3) . ?
N4B C16B 1.342(15) . ?
N4B C12B 1.347(14) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.369(16) . ?
C24A C23A 1.396(17) . ?
N1A C10A 1.477(16) . ?
N1A C1A 1.462(17) . ?
O1E H1EA 0.94(3) . ?
O1E H1EB 0.93(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C3A 1.481(19) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C19B N2B 1.482(14) . ?
C19B C18B 1.502(17) . ?
C17A C16A 1.507(15) . ?
C17A O8A 1.256(13) . ?
N2B C5B 1.492(14) . ?
N2B C20B 1.486(15) . ?
C22A H22A 0.9500 . ?
C22A C21A 1.392(15) . ?
C22A C23A 1.367(16) . ?
C45C H45A 0.9800 . ?
C45C H45B 0.9800 . ?
C45C H45C 0.9800 . ?
C45C C44C 1.510(16) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C18A 1.504(18) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.497(17) . ?
C21A C20A 1.512(15) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C5B 1.507(17) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.379(17) . ?
C13B C12B 1.394(15) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C16A C15A 1.370(15) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C5A 1.502(18) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C7B 1.487(18) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C12A C13A 1.383(16) . ?
C44C H44A 0.9900 . ?
C44C H44B 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.373(15) . ?
C15B C14B 1.395(16) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C9A 1.49(2) . ?
C9B H9BC 0.9900 . ?
C9B H9BD 0.9900 . ?
C9B C10B 1.513(16) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C16B C26B 1.526(15) . ?
C17B C25B 1.509(15) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.501(18) . ?
C41C H41A 0.9800 . ?
C41C H41B 0.9800 . ?
C41C H41C 0.9800 . ?
C41C C40C 1.504(17) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C22B H22B 0.9500 . ?
C22B C21B 1.381(16) . ?
C22B C23B 1.382(18) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.382(18) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C7A 1.48(2) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.394(17) . ?
C9A H9AC 0.9900 . ?
C9A H9AD 0.9900 . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C20B C21B 1.514(16) . ?
C14A H14A 0.9500 . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C11B C12B 1.482(16) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.395(16) . ?
C24B C23B 1.381(18) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C42C H42A 0.9900 . ?
C42C H42B 0.9900 . ?
C42C C43C 1.510(19) . ?
C14B H14B 0.9500 . ?
C23A H23A 0.9500 . ?
C43C H43A 0.9800 . ?
C43C H43B 0.9800 . ?
C43C H43C 0.9800 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C23B H23B 0.9500 . ?
C40C H40A 0.9900 . ?
C40C H40B 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?

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
O2B La1B O4B 139.6(2) . . ?
O2B La1B O1B 59.4(2) . . ?
O2B La1B O3B 100.9(2) . . ?
O2B La1B N1B 61.2(2) . . ?
O2B La1B N2B 119.3(2) . . ?
O4B La1B O1B 101.2(2) . . ?
O4B La1B O3B 60.0(2) . . ?
O4B La1B N1B 119.2(3) . . ?
O4B La1B N2B 61.0(2) . . ?
O9B La1B O2B 69.6(3) . . ?
O9B La1B O4B 70.1(3) . . ?
O9B La1B O1B 62.3(2) . . ?
O9B La1B O3B 63.7(2) . . ?
O9B La1B O7B 125.1(3) . . ?
O9B La1B N3B 140.8(3) . . ?
O9B La1B N1B 90.8(3) . . ?
O9B La1B N4B 141.1(3) . . ?
O9B La1B N2B 90.0(3) . . ?
O1B La1B N1B 120.1(2) . . ?
O1B La1B N2B 60.4(2) . . ?
O3B La1B O1B 126.0(2) . . ?
O3B La1B N1B 59.9(2) . . ?
O3B La1B N2B 120.4(2) . . ?
O5B La1B O2B 76.0(3) . . ?
O5B La1B O4B 129.1(2) . . ?
O5B La1B O9B 123.7(2) . . ?
O5B La1B O1B 62.0(2) . . ?
O5B La1B O3B 168.7(2) . . ?
O5B La1B O7B 111.1(2) . . ?
O5B La1B N3B 68.1(3) . . ?
O5B La1B N1B 109.8(3) . . ?
O5B La1B N4B 60.1(2) . . ?
O5B La1B N2B 69.8(3) . . ?
O7B La1B O2B 129.4(2) . . ?
O7B La1B O4B 75.9(2) . . ?
O7B La1B O1B 168.8(2) . . ?
O7B La1B O3B 62.3(2) . . ?
O7B La1B N3B 59.6(3) . . ?
O7B La1B N1B 69.9(2) . . ?
O7B La1B N4B 67.7(3) . . ?
O7B La1B N2B 109.5(3) . . ?
N3B La1B O2B 142.7(3) . . ?
N3B La1B O4B 74.9(2) . . ?
N3B La1B O1B 109.3(3) . . ?
N3B La1B O3B 112.3(2) . . ?
N3B La1B N1B 122.1(3) . . ?
N3B La1B N2B 57.1(3) . . ?
N4B La1B O2B 75.2(2) . . ?
N4B La1B O4B 142.3(3) . . ?
N4B La1B O1B 112.4(2) . . ?
N4B La1B O3B 108.6(2) . . ?
N4B La1B N3B 78.2(3) . . ?
N4B La1B N1B 57.0(3) . . ?
N4B La1B N2B 122.3(3) . . ?
N2B La1B N1B 179.2(3) . . ?
O4A La1A N2A 59.8(3) . . ?
O4A La1A N1A 119.5(3) . . ?
O2A La1A O4A 127.1(2) . . ?
O2A La1A N2A 120.8(3) . . ?
O2A La1A N1A 59.6(3) . . ?
O7A La1A O4A 61.8(2) . . ?
O7A La1A O2A 168.1(2) . . ?
O7A La1A O9A 123.7(2) . . ?
O7A La1A N4A 59.9(2) . . ?
O7A La1A N3A 67.1(3) . . ?
O7A La1A O3A 76.2(3) . . ?
O7A La1A N2A 69.7(3) . . ?
O7A La1A O1A 129.2(3) . . ?
O7A La1A O5A 109.7(3) . . ?
O7A La1A N1A 109.9(3) . . ?
O9A La1A O4A 62.5(2) . . ?
O9A La1A O2A 64.6(2) . . ?
O9A La1A N4A 140.5(3) . . ?
O9A La1A N3A 140.7(3) . . ?
O9A La1A O3A 69.7(3) . . ?
O9A La1A N2A 89.1(3) . . ?
O9A La1A O1A 70.2(3) . . ?
O9A La1A O5A 126.6(3) . . ?
O9A La1A N1A 90.6(3) . . ?
N4A La1A O4A 111.3(2) . . ?
N4A La1A O2A 108.2(3) . . ?
N4A La1A O3A 74.4(2) . . ?
N4A La1A N2A 122.9(3) . . ?
N4A La1A N1A 57.1(3) . . ?
N3A La1A O4A 108.4(2) . . ?
N3A La1A O2A 112.7(3) . . ?
N3A La1A N4A 78.7(3) . . ?
N3A La1A O3A 142.0(3) . . ?
N3A La1A N2A 57.4(3) . . ?
N3A La1A N1A 123.0(3) . . ?
O3A La1A O4A 59.3(2) . . ?
O3A La1A O2A 101.0(3) . . ?
O3A La1A N2A 118.7(3) . . ?
O3A La1A N1A 60.6(3) . . ?
N2A La1A N1A 179.3(3) . . ?
O1A La1A O4A 102.0(3) . . ?
O1A La1A O2A 59.9(3) . . ?
O1A La1A N4A 142.8(3) . . ?
O1A La1A N3A 75.4(3) . . ?
O1A La1A O3A 139.8(3) . . ?
O1A La1A N2A 61.5(3) . . ?
O1A La1A N1A 119.0(3) . . ?
O5A La1A O4A 168.1(2) . . ?
O5A La1A O2A 62.8(2) . . ?
O5A La1A N4A 67.3(3) . . ?
O5A La1A N3A 59.7(3) . . ?
O5A La1A O3A 128.9(2) . . ?
O5A La1A N2A 110.3(3) . . ?
O5A La1A O1A 76.6(3) . . ?
O5A La1A N1A 70.4(3) . . ?
O2D S1D C1D 102.2(6) . . ?
O3D S1D O2D 115.0(5) . . ?
O3D S1D O1D 115.4(6) . . ?
O3D S1D C1D 103.2(6) . . ?
O1D S1D O2D 114.6(5) . . ?
O1D S1D C1D 103.9(6) . . ?
O6D S2D O4D 115.2(6) . . ?
O6D S2D O5D 115.3(6) . . ?
O6D S2D C2D 102.3(5) . . ?
O4D S2D C2D 103.3(6) . . ?
O5D S2D O4D 115.5(6) . . ?
O5D S2D C2D 102.4(6) . . ?
C8B O2B La1B 118.1(6) . . ?
C8B O2B C9B 109.7(9) . . ?
C9B O2B La1B 117.0(6) . . ?
H2EA O2E H2EB 102(4) . . ?
C4A O4A La1A 113.3(6) . . ?
C4A O4A C18A 110.9(10) . . ?
C18A O4A La1A 118.0(6) . . ?
C4B O4B La1B 117.0(6) . . ?
C4B O4B C18B 110.7(9) . . ?
C18B O4B La1B 116.2(7) . . ?
La1B O9B H9BA 135(7) . . ?
La1B O9B H9BB 121(7) . . ?
H9BA O9B H9BB 102(4) . . ?
H4EA O4E H4EB 103(4) . . ?
C8A O2A La1A 114.2(8) . . ?
C8A O2A C9A 110.3(10) . . ?
C9A O2A La1A 118.8(7) . . ?
C17A O7A La1A 128.7(7) . . ?
La1A O9A H9AA 132(7) . . ?
La1A O9A H9AB 124(7) . . ?
H9AA O9A H9AB 103(4) . . ?
C6B O1B La1B 117.7(6) . . ?
C7B O1B La1B 114.5(6) . . ?
C7B O1B C6B 109.7(9) . . ?
H6EA O6E H6EB 103(4) . . ?
C3B O3B La1B 115.2(6) . . ?
C3B O3B C2B 109.3(9) . . ?
C2B O3B La1B 118.3(6) . . ?
C26B O5B La1B 128.8(7) . . ?
C16A N4A La1A 116.5(7) . . ?
C12A N4A La1A 124.6(7) . . ?
C12A N4A C16A 118.3(10) . . ?
H3EA O3E H3EB 103(5) . . ?
C17B O7B La1B 128.7(7) . . ?
H7EA O7E H7EB 104(5) . . ?
C44C N1C H1C 107(8) . . ?
C42C N1C H1C 114(8) . . ?
C42C N1C C44C 113.6(9) . . ?
C40C N1C H1C 98(8) . . ?
C40C N1C C44C 111.5(9) . . ?
C40C N1C C42C 111.3(9) . . ?
C25A N3A La1A 117.3(7) . . ?
C21A N3A La1A 124.4(7) . . ?
C21A N3A C25A 117.7(10) . . ?
C21B N3B La1B 123.6(7) . . ?
C25B N3B La1B 116.9(7) . . ?
C25B N3B C21B 118.6(10) . . ?
C3A O3A La1A 119.3(6) . . ?
C2A O3A La1A 115.8(7) . . ?
C2A O3A C3A 109.4(9) . . ?
C19A N2A La1A 112.8(7) . . ?
C19A N2A C20A 108.2(10) . . ?
C5A N2A La1A 109.8(8) . . ?
C5A N2A C19A 107.9(10) . . ?
C5A N2A C20A 108.6(9) . . ?
C20A N2A La1A 109.4(6) . . ?
C6A O1A La1A 115.9(8) . . ?
C6A O1A C7A 108.9(10) . . ?
C7A O1A La1A 118.5(8) . . ?
C26A O5A La1A 127.4(7) . . ?
C1B N1B La1B 111.5(7) . . ?
C1B N1B C10B 108.8(9) . . ?
C1B N1B C11B 109.6(9) . . ?
C10B N1B La1B 110.5(6) . . ?
C11B N1B La1B 109.1(6) . . ?
C11B N1B C10B 107.3(9) . . ?
O4B C4B H4BA 109.7 . . ?
O4B C4B H4BB 109.7 . . ?
O4B C4B C3B 109.8(10) . . ?
H4BA C4B H4BB 108.2 . . ?
C3B C4B H4BA 109.7 . . ?
C3B C4B H4BB 109.7 . . ?
H11C C11A H11D 108.1 . . ?
N1A C11A H11C 109.5 . . ?
N1A C11A H11D 109.5 . . ?
N1A C11A C12A 110.7(11) . . ?
C12A C11A H11C 109.5 . . ?
C12A C11A H11D 109.5 . . ?
O6A C26A O5A 126.2(11) . . ?
O6A C26A C25A 117.7(10) . . ?
O5A C26A C25A 116.1(9) . . ?
H5EA O5E H5EB 103(5) . . ?
C16B N4B La1B 117.1(7) . . ?
C16B N4B C12B 118.2(9) . . ?
C12B N4B La1B 123.0(7) . . ?
C25A C24A H24A 120.9 . . ?
C25A C24A C23A 118.3(11) . . ?
C23A C24A H24A 120.9 . . ?
N3A C25A C26A 114.1(9) . . ?
N3A C25A C24A 123.2(11) . . ?
C24A C25A C26A 122.7(10) . . ?
C11A N1A La1A 108.6(7) . . ?
C10A N1A La1A 111.9(7) . . ?
C10A N1A C11A 109.0(10) . . ?
C1A N1A La1A 110.8(7) . . ?
C1A N1A C11A 108.3(10) . . ?
C1A N1A C10A 108.2(10) . . ?
H1EA O1E H1EB 101(4) . . ?
O4A C4A H4AA 109.8 . . ?
O4A C4A H4AB 109.8 . . ?
O4A C4A C3A 109.4(10) . . ?
H4AA C4A H4AB 108.3 . . ?
C3A C4A H4AA 109.8 . . ?
C3A C4A H4AB 109.8 . . ?
H19A C19B H19B 107.9 . . ?
N2B C19B H19A 109.2 . . ?
N2B C19B H19B 109.2 . . ?
N2B C19B C18B 112.0(10) . . ?
C18B C19B H19A 109.2 . . ?
C18B C19B H19B 109.2 . . ?
O7A C17A C16A 115.7(10) . . ?
O8A C17A O7A 126.6(10) . . ?
O8A C17A C16A 117.6(9) . . ?
C19B N2B La1B 111.3(6) . . ?
C19B N2B C5B 107.9(9) . . ?
C19B N2B C20B 107.8(9) . . ?
C5B N2B La1B 112.0(7) . . ?
C20B N2B La1B 110.0(6) . . ?
C20B N2B C5B 107.8(9) . . ?
C21A C22A H22A 120.3 . . ?
C23A C22A H22A 120.3 . . ?
C23A C22A C21A 119.3(11) . . ?
H45A C45C H45B 109.5 . . ?
H45A C45C H45C 109.5 . . ?
H45B C45C H45C 109.5 . . ?
C44C C45C H45A 109.5 . . ?
C44C C45C H45B 109.5 . . ?
C44C C45C H45C 109.5 . . ?
N2A C19A H19C 109.0 . . ?
N2A C19A H19D 109.0 . . ?
N2A C19A C18A 112.9(9) . . ?
H19C C19A H19D 107.8 . . ?
C18A C19A H19C 109.0 . . ?
C18A C19A H19D 109.0 . . ?
N1B C1B H1BA 109.2 . . ?
N1B C1B H1BB 109.2 . . ?
N1B C1B C2B 111.9(9) . . ?
H1BA C1B H1BB 107.9 . . ?
C2B C1B H1BA 109.2 . . ?
C2B C1B H1BB 109.2 . . ?
N3A C21A C22A 122.3(10) . . ?
N3A C21A C20A 116.6(10) . . ?
C22A C21A C20A 121.1(10) . . ?
O1B C6B H6BA 110.1 . . ?
O1B C6B H6BB 110.1 . . ?
O1B C6B C5B 107.9(9) . . ?
H6BA C6B H6BB 108.4 . . ?
C5B C6B H6BA 110.1 . . ?
C5B C6B H6BB 110.1 . . ?
C14B C13B H13B 119.8 . . ?
C14B C13B C12B 120.5(11) . . ?
C12B C13B H13B 119.8 . . ?
F6D C2D S2D 111.3(8) . . ?
F4D C2D S2D 112.9(9) . . ?
F4D C2D F6D 106.9(10) . . ?
F5D C2D S2D 110.9(8) . . ?
F5D C2D F6D 107.2(10) . . ?
F5D C2D F4D 107.3(10) . . ?
O3A C3A C4A 107.9(9) . . ?
O3A C3A H3AA 110.1 . . ?
O3A C3A H3AB 110.1 . . ?
C4A C3A H3AA 110.1 . . ?
C4A C3A H3AB 110.1 . . ?
H3AA C3A H3AB 108.4 . . ?
N4A C16A C17A 114.6(10) . . ?
N4A C16A C15A 122.5(11) . . ?
C15A C16A C17A 122.9(10) . . ?
O1A C6A H6AA 110.3 . . ?
O1A C6A H6AB 110.3 . . ?
O1A C6A C5A 107.3(12) . . ?
H6AA C6A H6AB 108.5 . . ?
C5A C6A H6AA 110.3 . . ?
C5A C6A H6AB 110.3 . . ?
O2B C8B H8BA 110.1 . . ?
O2B C8B H8BB 110.1 . . ?
O2B C8B C7B 107.8(9) . . ?
H8BA C8B H8BB 108.5 . . ?
C7B C8B H8BA 110.1 . . ?
C7B C8B H8BB 110.1 . . ?
O3B C3B C4B 108.1(10) . . ?
O3B C3B H3BA 110.1 . . ?
O3B C3B H3BB 110.1 . . ?
C4B C3B H3BA 110.1 . . ?
C4B C3B H3BB 110.1 . . ?
H3BA C3B H3BB 108.4 . . ?
N4A C12A C11A 117.0(11) . . ?
N4A C12A C13A 122.2(11) . . ?
C13A C12A C11A 120.7(11) . . ?
N1C C44C C45C 114.6(9) . . ?
N1C C44C H44A 108.6 . . ?
N1C C44C H44B 108.6 . . ?
C45C C44C H44A 108.6 . . ?
C45C C44C H44B 108.6 . . ?
H44A C44C H44B 107.6 . . ?
O3B C2B C1B 107.5(9) . . ?
O3B C2B H2BA 110.2 . . ?
O3B C2B H2BB 110.2 . . ?
C1B C2B H2BA 110.2 . . ?
C1B C2B H2BB 110.2 . . ?
H2BA C2B H2BB 108.5 . . ?
C16B C15B H15B 121.0 . . ?
C16B C15B C14B 117.9(11) . . ?
C14B C15B H15B 121.0 . . ?
O4A C18A C19A 107.8(10) . . ?
O4A C18A H18C 110.1 . . ?
O4A C18A H18D 110.1 . . ?
C19A C18A H18C 110.1 . . ?
C19A C18A H18D 110.1 . . ?
H18C C18A H18D 108.5 . . ?
O1B C7B C8B 107.9(10) . . ?
O1B C7B H7BA 110.1 . . ?
O1B C7B H7BB 110.1 . . ?
C8B C7B H7BA 110.1 . . ?
C8B C7B H7BB 110.1 . . ?
H7BA C7B H7BB 108.4 . . ?
N1A C10A H10C 109.1 . . ?
N1A C10A H10D 109.1 . . ?
N1A C10A C9A 112.6(10) . . ?
H10C C10A H10D 107.8 . . ?
C9A C10A H10C 109.1 . . ?
C9A C10A H10D 109.1 . . ?
O2B C9B H9BC 110.2 . . ?
O2B C9B H9BD 110.2 . . ?
O2B C9B C10B 107.5(9) . . ?
H9BC C9B H9BD 108.5 . . ?
C10B C9B H9BC 110.2 . . ?
C10B C9B H9BD 110.2 . . ?
N1B C10B C9B 111.9(9) . . ?
N1B C10B H10A 109.2 . . ?
N1B C10B H10B 109.2 . . ?
C9B C10B H10A 109.2 . . ?
C9B C10B H10B 109.2 . . ?
H10A C10B H10B 107.9 . . ?
N4B C16B C15B 124.1(10) . . ?
N4B C16B C26B 113.4(9) . . ?
C15B C16B C26B 122.5(10) . . ?
O8B C17B O7B 126.2(11) . . ?
O8B C17B C25B 118.5(10) . . ?
O7B C17B C25B 115.2(9) . . ?
O3A C2A H2AA 110.1 . . ?
O3A C2A H2AB 110.1 . . ?
O3A C2A C1A 108.0(10) . . ?
H2AA C2A H2AB 108.4 . . ?
C1A C2A H2AA 110.1 . . ?
C1A C2A H2AB 110.1 . . ?
H41A C41C H41B 109.5 . . ?
H41A C41C H41C 109.5 . . ?
H41B C41C H41C 109.5 . . ?
C40C C41C H41A 109.5 . . ?
C40C C41C H41B 109.5 . . ?
C40C C41C H41C 109.5 . . ?
N1A C1A C2A 111.9(10) . . ?
N1A C1A H1AA 109.2 . . ?
N1A C1A H1AB 109.2 . . ?
C2A C1A H1AA 109.2 . . ?
C2A C1A H1AB 109.2 . . ?
H1AA C1A H1AB 107.9 . . ?
F3D C1D S1D 110.6(9) . . ?
F3D C1D F1D 107.8(10) . . ?
F1D C1D S1D 111.0(9) . . ?
F2D C1D S1D 111.0(8) . . ?
F2D C1D F3D 108.1(11) . . ?
F2D C1D F1D 108.1(11) . . ?
C21B C22B H22B 120.2 . . ?
C21B C22B C23B 119.6(11) . . ?
C23B C22B H22B 120.2 . . ?
N2B C5B C6B 112.1(9) . . ?
N2B C5B H5BA 109.2 . . ?
N2B C5B H5BB 109.2 . . ?
C6B C5B H5BA 109.2 . . ?
C6B C5B H5BB 109.2 . . ?
H5BA C5B H5BB 107.9 . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A C12A 119.9(11) . . ?
C14A C13A H13A 120.1 . . ?
O2A C8A H8AA 109.7 . . ?
O2A C8A H8AB 109.7 . . ?
O2A C8A C7A 109.7(11) . . ?
H8AA C8A H8AB 108.2 . . ?
C7A C8A H8AA 109.7 . . ?
C7A C8A H8AB 109.7 . . ?
O5B C26B C16B 116.1(10) . . ?
O6BB C26B O5B 125.9(10) . . ?
O6BB C26B C16B 118.0(10) . . ?
C16A C15A H15A 120.3 . . ?
C16A C15A C14A 119.5(11) . . ?
C14A C15A H15A 120.3 . . ?
O2A C9A C10A 108.0(10) . . ?
O2A C9A H9AC 110.1 . . ?
O2A C9A H9AD 110.1 . . ?
C10A C9A H9AC 110.1 . . ?
C10A C9A H9AD 110.1 . . ?
H9AC C9A H9AD 108.4 . . ?
N2B C20B H20A 109.6 . . ?
N2B C20B H20B 109.6 . . ?
N2B C20B C21B 110.1(9) . . ?
H20A C20B H20B 108.2 . . ?
C21B C20B H20A 109.6 . . ?
C21B C20B H20B 109.6 . . ?
C13A C14A C15A 117.6(11) . . ?
C13A C14A H14A 121.2 . . ?
C15A C14A H14A 121.2 . . ?
N1B C11B H11A 109.3 . . ?
N1B C11B H11B 109.3 . . ?
H11A C11B H11B 108.0 . . ?
C12B C11B N1B 111.6(10) . . ?
C12B C11B H11A 109.3 . . ?
C12B C11B H11B 109.3 . . ?
N3B C21B C22B 121.8(11) . . ?
N3B C21B C20B 116.8(10) . . ?
C22B C21B C20B 121.5(10) . . ?
C25B C24B H24B 120.9 . . ?
C23B C24B H24B 120.9 . . ?
C23B C24B C25B 118.1(11) . . ?
N2A C5A C6A 113.3(12) . . ?
N2A C5A H5AA 108.9 . . ?
N2A C5A H5AB 108.9 . . ?
C6A C5A H5AA 108.9 . . ?
C6A C5A H5AB 108.9 . . ?
H5AA C5A H5AB 107.7 . . ?
O4B C18B C19B 107.3(10) . . ?
O4B C18B H18A 110.3 . . ?
O4B C18B H18B 110.3 . . ?
C19B C18B H18A 110.3 . . ?
C19B C18B H18B 110.3 . . ?
H18A C18B H18B 108.5 . . ?
N1C C42C H42A 108.9 . . ?
N1C C42C H42B 108.9 . . ?
N1C C42C C43C 113.4(10) . . ?
H42A C42C H42B 107.7 . . ?
C43C C42C H42A 108.9 . . ?
C43C C42C H42B 108.9 . . ?
C13B C14B C15B 118.4(10) . . ?
C13B C14B H14B 120.8 . . ?
C15B C14B H14B 120.8 . . ?
C24A C23A H23A 120.4 . . ?
C22A C23A C24A 119.1(10) . . ?
C22A C23A H23A 120.4 . . ?
N4B C12B C13B 120.8(11) . . ?
N4B C12B C11B 117.8(11) . . ?
C13B C12B C11B 121.5(11) . . ?
C42C C43C H43A 109.5 . . ?
C42C C43C H43B 109.5 . . ?
C42C C43C H43C 109.5 . . ?
H43A C43C H43B 109.5 . . ?
H43A C43C H43C 109.5 . . ?
H43B C43C H43C 109.5 . . ?
N2A C20A C21A 111.0(9) . . ?
N2A C20A H20C 109.4 . . ?
N2A C20A H20D 109.4 . . ?
C21A C20A H20C 109.4 . . ?
C21A C20A H20D 109.4 . . ?
H20C C20A H20D 108.0 . . ?
N3B C25B C17B 115.1(9) . . ?
N3B C25B C24B 122.7(11) . . ?
C24B C25B C17B 122.2(10) . . ?
C22B C23B H23B 120.4 . . ?
C24B C23B C22B 119.3(11) . . ?
C24B C23B H23B 120.4 . . ?
N1C C40C C41C 113.9(11) . . ?
N1C C40C H40A 108.8 . . ?
N1C C40C H40B 108.8 . . ?
C41C C40C H40A 108.8 . . ?
C41C C40C H40B 108.8 . . ?
H40A C40C H40B 107.7 . . ?
O1A C7A C8A 108.1(11) . . ?
O1A C7A H7AA 110.1 . . ?
O1A C7A H7AB 110.1 . . ?
C8A C7A H7AA 110.1 . . ?
C8A C7A H7AB 110.1 . . ?
H7AA C7A H7AB 108.4 . . ?

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
La1B O2B C8B C7B -45.9(12) . . . . ?
La1B O2B C9B C10B 54.2(11) . . . . ?
La1B O4B C4B C3B -44.9(12) . . . . ?
La1B O4B C18B C19B 55.3(12) . . . . ?
La1B O1B C6B C5B 49.7(10) . . . . ?
La1B O1B C7B C8B -51.9(10) . . . . ?
La1B O3B C3B C4B -49.6(11) . . . . ?
La1B O3B C2B C1B 50.1(10) . . . . ?
La1B O5B C26B O6BB 167.1(8) . . . . ?
La1B O5B C26B C16B -15.1(14) . . . . ?
La1B O7B C17B O8B 161.9(8) . . . . ?
La1B O7B C17B C25B -19.4(13) . . . . ?
La1B N3B C21B C22B 168.3(8) . . . . ?
La1B N3B C21B C20B -12.2(13) . . . . ?
La1B N3B C25B C17B 15.2(11) . . . . ?
La1B N3B C25B C24B -167.4(8) . . . . ?
La1B N1B C1B C2B 46.0(10) . . . . ?
La1B N1B C10B C9B 42.3(11) . . . . ?
La1B N1B C11B C12B 46.7(11) . . . . ?
La1B N4B C16B C15B -163.4(9) . . . . ?
La1B N4B C16B C26B 18.6(12) . . . . ?
La1B N4B C12B C13B 161.6(9) . . . . ?
La1B N4B C12B C11B -17.6(15) . . . . ?
La1B N2B C5B C6B 44.6(11) . . . . ?
La1B N2B C20B C21B 49.9(10) . . . . ?
La1A O4A C4A C3A 52.4(10) . . . . ?
La1A O4A C18A C19A -47.9(10) . . . . ?
La1A O2A C8A C7A 50.2(13) . . . . ?
La1A O2A C9A C10A -49.5(11) . . . . ?
La1A O7A C17A C16A 22.9(13) . . . . ?
La1A O7A C17A O8A -160.4(8) . . . . ?
La1A N4A C16A C17A -11.6(12) . . . . ?
La1A N4A C16A C15A 171.2(9) . . . . ?
La1A N4A C12A C11A 8.9(17) . . . . ?
La1A N4A C12A C13A -170.9(10) . . . . ?
La1A N3A C25A C26A -12.0(11) . . . . ?
La1A N3A C25A C24A 169.6(8) . . . . ?
La1A N3A C21A C22A -170.8(8) . . . . ?
La1A N3A C21A C20A 9.4(14) . . . . ?
La1A O3A C3A C4A 42.8(12) . . . . ?
La1A O3A C2A C1A -57.2(12) . . . . ?
La1A N2A C19A C18A -44.9(12) . . . . ?
La1A N2A C5A C6A -39.8(14) . . . . ?
La1A N2A C20A C21A -49.1(11) . . . . ?
La1A O1A C6A C5A -56.0(15) . . . . ?
La1A O1A C7A C8A 43.7(14) . . . . ?
La1A O5A C26A O6A -157.1(8) . . . . ?
La1A O5A C26A C25A 24.8(13) . . . . ?
La1A N1A C10A C9A -44.2(12) . . . . ?
La1A N1A C1A C2A -39.6(12) . . . . ?
O2B C8B C7B O1B 63.6(12) . . . . ?
O2B C9B C10B N1B -64.5(13) . . . . ?
O4A C4A C3A O3A -62.3(12) . . . . ?
O4B C4B C3B O3B 61.9(13) . . . . ?
O6D S2D C2D F6D -55.7(10) . . . . ?
O6D S2D C2D F4D -175.9(9) . . . . ?
O6D S2D C2D F5D 63.6(9) . . . . ?
O6A C26A C25A N3A 176.2(10) . . . . ?
O6A C26A C25A C24A -5.5(16) . . . . ?
O2A C8A C7A O1A -61.3(15) . . . . ?
O7A C17A C16A N4A -4.4(14) . . . . ?
O7A C17A C16A C15A 172.8(11) . . . . ?
O1B C6B C5B N2B -62.8(12) . . . . ?
O2D S1D C1D F3D -61.2(10) . . . . ?
O2D S1D C1D F1D 179.2(8) . . . . ?
O2D S1D C1D F2D 58.9(10) . . . . ?
O8B C17B C25B N3B 178.9(10) . . . . ?
O8B C17B C25B C24B 1.5(16) . . . . ?
N4A C16A C15A C14A 1.4(18) . . . . ?
N4A C12A C13A C14A -1(2) . . . . ?
O7B C17B C25B N3B 0.1(13) . . . . ?
O7B C17B C25B C24B -177.3(10) . . . . ?
N3A C21A C20A N2A 29.3(15) . . . . ?
O3A C2A C1A N1A 64.9(14) . . . . ?
N2A C19A C18A O4A 61.8(12) . . . . ?
O1A C6A C5A N2A 64.7(17) . . . . ?
O5A C26A C25A N3A -5.6(14) . . . . ?
O5A C26A C25A C24A 172.7(10) . . . . ?
N1B C1B C2B O3B -63.9(12) . . . . ?
N1B C11B C12B N4B -23.1(16) . . . . ?
N1B C11B C12B C13B 157.7(10) . . . . ?
C4B O4B C18B C19B -168.1(10) . . . . ?
C11A N1A C10A C9A 75.9(13) . . . . ?
C11A N1A C1A C2A -158.6(10) . . . . ?
C11A C12A C13A C14A 179.5(14) . . . . ?
O4D S2D C2D F6D 64.2(10) . . . . ?
O4D S2D C2D F4D -56.0(10) . . . . ?
O4D S2D C2D F5D -176.5(8) . . . . ?
O5D S2D C2D F6D -175.5(9) . . . . ?
O5D S2D C2D F4D 64.3(10) . . . . ?
O5D S2D C2D F5D -56.2(10) . . . . ?
O3D S1D C1D F3D 58.5(10) . . . . ?
O3D S1D C1D F1D -61.1(10) . . . . ?
O3D S1D C1D F2D 178.6(9) . . . . ?
N4B C16B C26B O5B -4.8(15) . . . . ?
N4B C16B C26B O6BB 173.2(10) . . . . ?
C25A N3A C21A C22A -0.5(16) . . . . ?
C25A N3A C21A C20A 179.8(10) . . . . ?
C25A C24A C23A C22A 0.2(17) . . . . ?
N1A C11A C12A N4A 30.7(19) . . . . ?
N1A C11A C12A C13A -149.5(12) . . . . ?
N1A C10A C9A O2A 62.1(13) . . . . ?
C4A O4A C18A C19A 179.1(9) . . . . ?
C19B N2B C5B C6B 167.4(10) . . . . ?
C19B N2B C20B C21B -71.6(11) . . . . ?
O1D S1D C1D F3D 179.3(9) . . . . ?
O1D S1D C1D F1D 59.7(10) . . . . ?
O1D S1D C1D F2D -60.6(10) . . . . ?
C17A C16A C15A C14A -175.6(11) . . . . ?
N2B C19B C18B O4B -64.6(13) . . . . ?
N2B C20B C21B N3B -27.8(14) . . . . ?
N2B C20B C21B C22B 151.7(11) . . . . ?
C22A C21A C20A N2A -150.4(11) . . . . ?
C19A N2A C5A C6A 83.5(15) . . . . ?
C19A N2A C20A C21A -172.3(10) . . . . ?
C1B N1B C10B C9B -80.4(12) . . . . ?
C1B N1B C11B C12B 169.1(10) . . . . ?
C21A N3A C25A C26A 176.9(9) . . . . ?
C21A N3A C25A C24A -1.4(16) . . . . ?
C21A C22A C23A C24A -1.9(17) . . . . ?
C6B O1B C7B C8B 173.2(9) . . . . ?
C3A O3A C2A C1A 164.4(10) . . . . ?
C16A N4A C12A C11A -179.5(12) . . . . ?
C16A N4A C12A C13A 0.6(19) . . . . ?
C16A C15A C14A C13A -1.3(18) . . . . ?
C6A O1A C7A C8A 179.1(12) . . . . ?
C8B O2B C9B C10B -167.8(10) . . . . ?
C3B O3B C2B C1B -175.5(9) . . . . ?
C12A N4A C16A C17A 176.2(10) . . . . ?
C12A N4A C16A C15A -1.0(17) . . . . ?
C12A C11A N1A La1A -49.9(13) . . . . ?
C12A C11A N1A C10A -172.0(12) . . . . ?
C12A C11A N1A C1A 70.5(14) . . . . ?
C12A C13A C14A C15A 1(2) . . . . ?
C44C N1C C42C C43C -59.3(13) . . . . ?
C44C N1C C40C C41C 163.5(10) . . . . ?
C2B O3B C3B C4B 174.3(9) . . . . ?
C15B C16B C26B O5B 177.2(11) . . . . ?
C15B C16B C26B O6BB -4.8(17) . . . . ?
C18A O4A C4A C3A -172.3(9) . . . . ?
C7B O1B C6B C5B -177.1(9) . . . . ?
C10A N1A C1A C2A 83.4(12) . . . . ?
C9B O2B C8B C7B 176.6(10) . . . . ?
C10B N1B C1B C2B 168.0(9) . . . . ?
C10B N1B C11B C12B -73.0(12) . . . . ?
C16B N4B C12B C13B -3.0(17) . . . . ?
C16B N4B C12B C11B 177.8(11) . . . . ?
C16B C15B C14B C13B -2.7(18) . . . . ?
C2A O3A C3A C4A 179.5(10) . . . . ?
C1A N1A C10A C9A -166.5(10) . . . . ?
C5B N2B C20B C21B 172.2(9) . . . . ?
C8A O2A C9A C10A 175.9(10) . . . . ?
C9A O2A C8A C7A -172.9(11) . . . . ?
C20B N2B C5B C6B -76.5(12) . . . . ?
C11B N1B C1B C2B -75.0(12) . . . . ?
C11B N1B C10B C9B 161.1(10) . . . . ?
C21B N3B C25B C17B -175.6(9) . . . . ?
C21B N3B C25B C24B 1.7(15) . . . . ?
C21B C22B C23B C24B 3.1(18) . . . . ?
C5A N2A C19A C18A -166.3(10) . . . . ?
C5A N2A C20A C21A 70.8(12) . . . . ?
C18B O4B C4B C3B 179.0(10) . . . . ?
C18B C19B N2B La1B 41.4(12) . . . . ?
C18B C19B N2B C5B -81.8(12) . . . . ?
C18B C19B N2B C20B 162.0(10) . . . . ?
C42C N1C C44C C45C -64.5(14) . . . . ?
C42C N1C C40C C41C -68.5(13) . . . . ?
C14B C13B C12B N4B 1.0(18) . . . . ?
C14B C13B C12B C11B -179.9(12) . . . . ?
C14B C15B C16B N4B 0.8(19) . . . . ?
C14B C15B C16B C26B 178.6(11) . . . . ?
C23A C24A C25A N3A 1.5(16) . . . . ?
C23A C24A C25A C26A -176.6(10) . . . . ?
C23A C22A C21A N3A 2.1(18) . . . . ?
C23A C22A C21A C20A -178.1(11) . . . . ?
C12B N4B C16B C15B 2.1(18) . . . . ?
C12B N4B C16B C26B -175.9(10) . . . . ?
C12B C13B C14B C15B 1.9(19) . . . . ?
C20A N2A C19A C18A 76.4(12) . . . . ?
C20A N2A C5A C6A -159.5(12) . . . . ?
C25B N3B C21B C22B 0.0(16) . . . . ?
C25B N3B C21B C20B 179.5(10) . . . . ?
C25B C24B C23B C22B -1.5(17) . . . . ?
C23B C22B C21B N3B -2.4(18) . . . . ?
C23B C22B C21B C20B 178.1(11) . . . . ?
C23B C24B C25B N3B -0.9(17) . . . . ?
C23B C24B C25B C17B 176.2(10) . . . . ?
C40C N1C C44C C45C 62.2(14) . . . . ?
C40C N1C C42C C43C 173.9(11) . . . . ?
C7A O1A C6A C5A 167.3(12) . . . . ?
O8A C17A C16A N4A 178.5(10) . . . . ?
O8A C17A C16A C15A -4.3(16) . . . . ?

_olex2_date_sample_data_collection 2024-10-25
_olex2_date_sample_submission    2024-10-25
_olex2_submission_original_sample_id rs151024_3_1
_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 1.738
_oxdiff_exptl_absorpt_empirical_full_min 0.481
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6974(12)
2 0.3026(12)

_twin_special_details            
;
Component 2 rotated by 179.9987° 
around [0.00 0.00 1.00] (reciprocal) or [0.15 -0.00 0.99] (direct)
;
_vrf_PLAT987_rs151024_3_1_twin1_hklf4 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Flack x = 0.018(4) is too close to zero to justify adding two
more twin components to already twinned structure.
;
####################################################################### 
# 
# 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_rs141124_1_1
_database_code_depnum_ccdc_archive 'CCDC 2496547'
loop_
_audit_author_name
_audit_author_address
'Nils Trapp'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2025-10-19 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
stefan.gruber@pharma.ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H34 F La N4 O8'
_chemical_formula_sum            'C26 H34 F La N4 O8'
_chemical_formula_weight         688.48
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H34 La N4 O8 F'
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'
F F 0.0727 0.0534 '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           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   15.49470(10)
_cell_length_b                   15.49470(10)
_cell_length_c                   10.65350(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2215.08(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    62943
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.1670
_cell_measurement_theta_min      5.2100
_shelx_estimated_absorpt_T_max   0.652
_shelx_estimated_absorpt_T_min   0.183
_exptl_absorpt_coefficient_mu    11.686
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1044
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0207
-1 1 0 0.0160
0 -1 2 0.0946
0 -1 0 0.0230
0 1 0 0.0188
0 0 -1 0.1117
2 1 0 0.0214
-2 -1 0 0.0232
2 1 -2 0.0808
2 -1 0 0.0210
6 -5 5 0.0830
-8 5 -4 0.0752
8 -3 -4 0.0712
6 -6 -5 0.0882

_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.037
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
0.9994 -0.9989 -0.0022 -0.0189 0.1130 0.0062
-0.9994 0.9989 0.0022 0.0189 -0.1130 -0.0062
0.0110 -1.0089 1.9958 -0.0309 0.0700 -0.3011
0.0004 -1.0000 -0.0012 -0.1042 0.0421 -0.0232
-0.0004 1.0000 0.0012 0.1042 -0.0421 0.0232
-0.0053 0.0044 -0.9985 -0.0366 -0.0139 0.1390
2.0014 0.9992 0.0034 0.2750 0.1001 0.0816
-2.0014 -0.9992 -0.0034 -0.2750 -0.1001 -0.0816
2.0026 0.9997 -1.9955 0.2018 0.0734 0.3599
1.9999 -1.0009 0.0021 0.0664 0.1842 0.0349
6.2332 -4.5988 5.3051 0.2474 0.7073 -0.6634
-7.8138 5.1132 -4.2546 -0.2901 -0.8272 0.4828
7.7208 -2.7262 -4.3471 0.2151 0.6049 0.7678
6.0043 -5.9991 -4.9934 -0.2961 0.6121 0.7309

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            87480
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.129
_diffrn_reflns_theta_min         3.293
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -40.00   0.50    0.05    --  -71.07  77.00 138.75   50
  2  ω    -46.00 -21.00   0.50    0.05    --  -62.00  62.00 118.93   50
  3  ω    -37.00 -12.00   0.50    0.05    --  -58.00  54.00  70.47   50
  4  ω    -59.00 -33.00   0.50    0.05    --  -71.07  72.00  -5.22   52
  5  ω    -35.00  -9.00   0.50    0.05    --  -54.00  52.00 -86.35   52
  6  ω    -34.00  -8.00   0.50    0.05    --  -54.00  53.00-120.56   52
  7  ω    -48.00 -18.00   0.50    0.05    --  -62.00  62.00-179.18   60
  8  ω    -35.00  -9.00   0.50    0.05    --  -54.00  52.00-147.83   52
  9  ω    -24.00   2.00   0.50    0.05    --  -46.00  44.00 -61.80   52
 10  ω    -35.00  -8.00   0.50    0.05    --  -54.00  52.00  14.26   54
 11  ω    -35.00 -10.00   0.50    0.05    --  -54.00  52.00  43.50   50
 12  ω    -33.00  -8.00   0.50    0.05    --  -54.00  51.00  92.78   50
 13  ω    -69.00 -35.00   0.50    0.10    --  -75.17 140.00  52.09   68
 14  ω   -101.00 -76.00   0.50    0.10    --  -75.17 140.00  52.09   50
 15  ω   -100.00 -75.00   0.50    0.10    --  -75.17 125.00  99.03   50
 16  ω    -57.00 -30.00   0.50    0.10    --  -75.17 125.00  99.03   54
 17  ω    -69.00 -33.00   0.50    0.10    --  -75.17 127.00-142.77   72
 18  ω    -50.00 -25.00   0.50    0.05    --  -69.39 125.00-180.00   50
 19  ω    -60.00 -29.00   0.50    0.05    --  -69.39 125.00-120.00   62
 20  ω    -94.00 -66.00   0.50    0.05    --  -69.39 125.00-120.00   56
 21  ω    -99.00 -35.00   0.50    0.10    --  -75.17 121.00 -73.27  128
 22  ω    -98.00 -31.00   0.50    0.10    --  -75.17 120.00-149.90  134
 23  ω   -100.00 -63.00   0.50    0.10    --  -75.17 124.00  50.00   74
 24  ω    -58.00 -30.00   0.50    0.10    --  -75.17 124.00  50.00   56
 25  ω    -99.00 -71.00   0.50    0.10    --  -75.17 121.00 140.83   56
 26  ω    -57.00 -32.00   0.50    0.10    --  -75.17 121.00 140.83   50
 27  ω    -91.00 -46.00   0.50    0.10    --  -74.00 109.00  25.26   90
 28  ω    -29.00  -4.00   0.50    0.05    --  -10.00 114.00   9.09   50
 29  ω    -80.00 -54.00   0.50    0.05    --  -69.39 111.00-155.00   52
 30  ω    -53.00 -27.00   0.50    0.05    --  -64.31 111.00-155.00   52
 31  ω    -17.00   8.00   0.50    0.05    --  -10.00  94.00 -98.89   50
 32  ω     53.00  78.00   0.50    0.05    --   38.00  54.00-144.07   50
 33  ω     65.00  90.00   0.50    0.05    --   50.00  55.00 -77.73   50
 34  ω     66.00 106.00   0.50    0.10    --   75.17  11.00-102.16   80
 35  ω     58.00 105.00   0.50    0.05    --   70.39  11.00 -27.15   94
 36  ω     85.00 111.00   0.50    0.05    --   70.39  20.00  32.80   52
 37  ω     61.00  86.00   0.50    0.05    --   46.00  55.00 115.21   50
 38  ω     63.00  89.00   0.50    0.10    --   75.96-111.00 111.00   52
 39  ω     20.00  79.00   0.50    0.05    --   64.81-125.00  90.00  118
 40  ω     63.00  97.00   0.50    0.05    --   70.78-125.00  60.00   68
 41  ω     66.00  92.00   0.50    0.05    --   70.78-125.00  30.00   52
 42  ω     31.00  57.00   0.50    0.05    --   70.78-125.00  60.00   52
 43  ω     26.00  61.00   0.50    0.05    --   70.78-125.00  30.00   70
 44  ω     20.00  70.00   0.50    0.05    --   64.81-125.00   0.00  100
 45  ω     34.00 100.00   0.50    0.10    --   75.96-125.00 -90.00  132
 46  ω     58.00  96.00   0.50    0.05    --   70.78-125.00-120.00   76
 47  ω     26.00  52.00   0.50    0.05    --   70.78-125.00-120.00   52
 48  ω     31.00  68.00   0.50    0.10    --   75.96-125.00-180.00   74
 49  ω     36.00 100.00   0.50    0.10    --   75.96-125.00-150.00  128
 50  ω     32.00  68.00   0.50    0.10    --   75.96-125.00 -30.00   72
 51  ω     53.00  78.00   0.50    0.05    --   64.81-111.00 111.00   50
 52  ω     30.00  56.00   0.50    0.05    --   70.78-111.00 111.00   52
 53  ω     22.00  47.00   0.50    0.05    --   64.81-111.00 111.00   50
 54  ω     56.00  99.00   0.50    0.10    --   75.96-125.00  60.00   86
 55  ω     75.00 100.00   0.50    0.10    --   75.96-125.00 -30.00   50
 56  ω    -43.00 -17.00   0.50    0.05    --   -6.00 -66.00-168.19   52
 57  ω    -52.00 -27.00   0.50    0.05    --  -14.00 -62.00 -89.71   50
 58  ω    -44.00 -18.00   0.50    0.05    --   -6.00 -65.00 -87.92   52
 59  ω    -44.00 -18.00   0.50    0.05    --   -6.00 -66.00  26.90   52
 60  ω    -52.00 -27.00   0.50    0.05    --  -14.00 -62.00 104.96   50
 61  ω    -45.00 -19.00   0.50    0.05    --   -6.00 -66.00 123.11   52
 62  ω    -51.00 -26.00   0.50    0.05    --  -14.00 -62.00 176.44   50
 63  ω    -52.00 -27.00   0.50    0.05    --  -14.00 -62.00 132.10   50
 64  ω    -52.00 -27.00   0.50    0.05    --  -14.00 -60.00  61.66   50
 65  ω    -71.00 -45.00   0.50    0.05    --  -30.00 -55.00 151.32   52
 66  ω    -51.00 -26.00   0.50    0.05    --  -14.00 -62.00  -3.02   50
 67  ω    -52.00 -27.00   0.50    0.05    --  -14.00 -62.00 -25.74   50
 68  ω    -73.00 -47.00   0.50    0.05    --  -30.00 -55.00  -4.81   52
 69  ω    -72.00 -46.00   0.50    0.05    --  -30.00 -55.00  79.12   52
 70  ω    -53.00 -28.00   0.50    0.05    --  -14.00 -60.00 -58.27   50
 71  ω    -72.00 -46.00   0.50    0.05    --  -30.00 -55.00-106.05   52
 72  ω    -75.00 -49.00   0.50    0.05    --  -34.00 -55.00-133.68   52
 73  ω    -52.00 -26.00   0.50    0.05    --  -14.00 -62.00-125.66   52
 74  ω    -83.00 -57.00   0.50    0.05    --  -42.00 -55.00 -70.68   52
 75  ω    -91.00 -65.00   0.50    0.05    --  -50.00 -55.00-101.18   52
 76  ω    -66.00 -40.00   0.50    0.05    --  -22.00 -54.00-165.30   52
 77  ω    -82.00 -57.00   0.50    0.05    --  -42.00 -55.00 -28.71   50
 78  ω    -83.00 -57.00   0.50    0.05    --  -42.00 -54.00   4.89   52
 79  ω    -87.00 -61.00   0.50    0.05    --  -46.00 -54.00   0.78   52
 80  ω    -92.00 -66.00   0.50    0.05    --  -50.00 -55.00  59.53   52
 81  ω    -83.00 -57.00   0.50    0.05    --  -42.00 -54.00 109.90   52
 82  ω    -76.00 -50.00   0.50    0.05    --  -34.00 -54.00 130.85   52
 83  ω    -72.00 -46.00   0.50    0.05    --  -30.00 -54.00 175.51   52
 84  ω    -87.00 -61.00   0.50    0.05    --  -46.00 -54.00 177.34   52
 85  ω    -66.00 -41.00   0.50    0.05    --  -26.00 -54.00 102.28   50
 86  ω    -76.00 -50.00   0.50    0.05    --  -34.00 -54.00 -22.57   52
 87  ω    -74.00 -49.00   0.50    0.05    --  -34.00 -53.00  18.08   50
 88  ω    -79.00 -53.00   0.50    0.05    --  -38.00 -53.00  72.59   52
 89  ω    -67.00 -41.00   0.50    0.05    --  -26.00 -53.00  40.06   52
 90  ω    -88.00 -62.00   0.50    0.05    --  -46.00 -53.00 -16.69   52
 91  ω    -71.00 -45.00   0.50    0.05    --  -30.00 -52.00 -65.46   52
 92  ω    -71.00 -45.00   0.50    0.05    --  -30.00 -53.00 -85.86   52
 93  ω    -87.00 -62.00   0.50    0.05    --  -46.00 -51.00 -86.64   50
 94  ω    -91.00 -65.00   0.50    0.05    --  -50.00 -54.00-145.63   52
 95  ω    -78.00 -52.00   0.50    0.05    --  -34.00 -52.00-173.30   52
 96  ω    -91.00 -65.00   0.50    0.05    --  -46.00 -54.00-160.40   52
 97  ω   -116.00 -91.00   0.50    0.10    --  -75.17 -68.00-105.74   50
 98  ω   -110.00 -85.00   0.50    0.05    --  -71.07 -66.00-131.77   50
 99  ω   -112.00 -87.00   0.50    0.10    --  -75.17 -66.00-120.29   50
100  ω   -111.00 -85.00   0.50    0.05    --  -71.07 -65.00  -9.22   52
101  ω   -111.00 -85.00   0.50    0.05    --  -71.07 -66.00  52.16   52
102  ω   -111.00 -85.00   0.50    0.05    --  -71.07 -66.00  90.19   52
103  ω   -112.00 -87.00   0.50    0.10    --  -75.17 -66.00 155.01   50
104  ω   -112.00 -87.00   0.50    0.10    --  -75.17 -66.00 130.59   50
105  ω   -110.00 -85.00   0.50    0.05    --  -71.07 -65.00  30.44   50
106  ω   -114.00 -85.00   0.50    0.05    --  -71.07 -65.00 -34.35   58
107  ω   -108.00 -83.00   0.50    0.05    --  -71.07 -64.00 -48.56   50
108  ω   -116.00 -87.00   0.50    0.10    --  -75.17 -65.00 -79.77   58
109  ω   -112.00 -84.00   0.50    0.05    --  -71.07 -65.00-150.35   56
110  ω   -108.00 -83.00   0.50    0.05    --  -71.07 -64.00-170.37   50
111  ω   -111.00 -83.00   0.50    0.05    --  -71.07 -64.00-144.20   56
112  ω   -110.00 -84.00   0.50    0.05    --  -70.00 -64.00 -28.93   52
113  ω   -109.00 -83.00   0.50    0.05    --  -71.07 -64.00  61.09   52
114  ω   -109.00 -84.00   0.50    0.05    --  -71.07 -64.00  98.88   50
115  ω   -111.00 -86.00   0.50    0.10    --  -74.00 -64.00 119.17   50
116  ω   -111.00 -85.00   0.50    0.05    --  -71.07 -64.00 141.11   52
117  ω   -108.00 -83.00   0.50    0.05    --  -71.07 -63.00 -23.11   50
118  ω   -108.00 -82.00   0.50    0.05    --  -70.00 -63.00 -64.66   52
119  ω   -108.00 -83.00   0.50    0.05    --  -71.07 -63.00 -77.24   50
120  ω   -109.00 -82.00   0.50    0.05    --  -66.00 -63.00-162.43   54
121  ω   -108.00 -83.00   0.50    0.05    --  -71.07 -63.00-177.00   50
122  ω   -109.00 -84.00   0.50    0.05    --  -71.07 -60.00-107.82   50
123  ω   -108.00 -82.00   0.50    0.05    --  -70.00 -62.00  69.74   52
124  ω   -111.00 -85.00   0.50    0.05    --  -71.07 -60.00  -0.73   52
125  ω   -112.00 -83.00   0.50    0.05    --  -70.00 -61.00 101.77   58
126  ω   -113.00 -84.00   0.50    0.05    --  -71.07 -63.00 132.26   58
127  ω   -113.00 -82.00   0.50    0.05    --  -70.00 -63.00 157.05   62
128  ω   -115.00 -85.00   0.50    0.05    --  -71.07 -60.00 171.42   60
129  ω   -109.00 -84.00   0.50    0.05    --  -71.07 -60.00   5.46   50
130  ω   -108.00 -80.00   0.50    0.05    --  -66.00 -59.00  13.18   56
131  ω   -110.00 -85.00   0.50    0.05    --  -71.07 -60.00  33.48   50
132  ω    -95.00 -69.00   0.50    0.05    --  -54.00 -55.00 134.62   52
133  ω    -95.00 -69.00   0.50    0.05    --  -54.00 -55.00 -35.18   52
134  ω    -99.00 -73.00   0.50    0.05    --  -58.00 -55.00   9.70   52
135  ω    -96.00 -70.00   0.50    0.05    --  -54.00 -55.00 -73.43   52
136  ω    -94.00 -69.00   0.50    0.05    --  -54.00 -55.00-131.98   50
137  ω   -114.00 -84.00   0.50    0.05    --  -71.07 -60.00-137.01   60
138  ω   -103.00 -77.00   0.50    0.05    --  -62.00 -55.00-127.45   52
139  ω   -103.00 -77.00   0.50    0.05    --  -62.00 -52.00-105.68   52
140  ω    -94.00 -69.00   0.50    0.05    --  -54.00 -53.00  29.97   50
141  ω    -96.00 -70.00   0.50    0.05    --  -54.00 -51.00  79.40   52
142  ω    -95.00 -69.00   0.50    0.05    --  -54.00 -53.00 146.72   52
143  ω    -98.00 -70.00   0.50    0.05    --  -54.00 -51.00 166.01   56
144  ω    -97.00 -70.00   0.50    0.05    --  -54.00 -52.00 106.93   54
145  ω    -94.00 -69.00   0.50    0.05    --  -54.00 -54.00  99.71   50
146  ω   -113.00 -87.00   0.50    0.05    --  -70.00 -26.00  86.76   52
147  ω   -115.00 -90.00   0.50    0.05    --  -71.07 -27.00  45.09   50
148  ω   -112.00 -87.00   0.50    0.05    --  -66.00 -51.00 -52.08   50
149  ω   -119.00 -94.00   0.50    0.10    --  -75.17 -27.00 -90.15   50
150  ω   -113.00 -88.00   0.50    0.05    --  -70.00 -26.00-103.92   50
151  ω   -117.00 -92.00   0.50    0.10    --  -75.17 -20.00 -27.13   50
152  ω   -113.00 -88.00   0.50    0.05    --  -71.07 -22.00  13.93   50
153  ω   -117.00 -92.00   0.50    0.10    --  -75.17 -20.00  33.04   50
154  ω   -117.00 -92.00   0.50    0.10    --  -75.17 -20.00 133.68   50
155  ω   -113.00 -88.00   0.50    0.05    --  -70.00 -25.00 152.33   50
156  ω   -117.00 -92.00   0.50    0.10    --  -75.17 -22.00 115.61   50
157  ω   -112.00 -86.00   0.50    0.10    --  -75.17 -15.00  47.74   52
158  ω   -102.00 -77.00   0.50    0.10    --  -75.17 -11.00  55.80   50
159  ω   -109.00 -74.00   0.50    0.05    --  -71.07 -11.00 -30.44   70
160  ω   -104.00 -79.00   0.50    0.05    --  -71.07 -11.00  79.08   50
161  ω   -109.00 -84.00   0.50    0.05    --  -71.07 -11.00 -59.81   50
162  ω   -109.00 -68.00   0.50    0.05    --  -71.07 -11.00-103.98   82
163  ω   -111.00 -78.00   0.50    0.05    --  -70.00 -17.00-144.86   66
164  ω   -114.00 -84.00   0.50    0.10    --  -75.17 -15.00-171.55   60
165  ω   -119.00 -94.00   0.50    0.10    --  -75.17-117.00   9.56   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0853127000
_diffrn_orient_matrix_UB_12      0.1041843000
_diffrn_orient_matrix_UB_13      0.0367070000
_diffrn_orient_matrix_UB_21      0.0710192000
_diffrn_orient_matrix_UB_22      -0.0421051000
_diffrn_orient_matrix_UB_23      0.0133910000
_diffrn_orient_matrix_UB_31      0.0293181000
_diffrn_orient_matrix_UB_32      0.0233858000
_diffrn_orient_matrix_UB_33      -0.1392161000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                2925
_reflns_number_total             2953
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.461(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+2.1233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          
;
Refined as inversion twin. Disordered mixed solvent
site could not be refined and was treated with Olex2
masking procedure.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.539(7)
 0.461(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
;
_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 0.31171(2) 0.31171(2) 1.000000 0.02582(11) Uani 1 2 d S T P . .
O2 O 0.4008(3) 0.4105(2) 0.8088(3) 0.0291(7) Uani 1 1 d . . . . .
O1 O 0.5111(3) 0.5477(3) 0.7060(3) 0.0378(8) Uani 1 1 d . . . . .
O4 O 0.1711(3) 0.3356(3) 0.8676(3) 0.0371(8) Uani 1 1 d . . . . .
O3 O 0.2418(3) 0.2179(3) 0.7598(3) 0.0403(9) Uani 1 1 d . . . . .
F1 F 0.1642(3) 0.1642(3) 1.000000 0.084(2) Uani 1 2 d S T P . .
N1 N 0.3833(3) 0.5150(3) 0.9912(3) 0.0248(7) Uani 1 1 d . . . . .
N2 N 0.2127(3) 0.4069(4) 1.1266(4) 0.0342(9) Uani 1 1 d . . . . .
C1 C 0.4555(3) 0.5036(4) 0.7961(4) 0.0257(10) Uani 1 1 d . . . . .
C2 C 0.4482(4) 0.5667(3) 0.9002(4) 0.0262(9) Uani 1 1 d . . . . .
C3 C 0.4999(4) 0.6698(4) 0.8961(5) 0.0355(11) Uani 1 1 d . . . . .
H3 H 0.547440 0.704325 0.831859 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4807(5) 0.7220(4) 0.9881(6) 0.0452(13) Uani 1 1 d . . . . .
H4 H 0.514083 0.792762 0.987544 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4112(4) 0.6676(4) 1.0810(5) 0.0390(12) Uani 1 1 d . . . . .
H5 H 0.395641 0.701067 1.143982 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3650(4) 0.5650(4) 1.0811(4) 0.0299(11) Uani 1 1 d . . . . .
C7 C 0.2897(4) 0.5037(4) 1.1788(5) 0.0357(12) Uani 1 1 d . . . . .
H7A H 0.323669 0.491890 1.249854 0.043 Uiso 1 1 calc R U . . .
H7B H 0.257560 0.540692 1.211033 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1514(4) 0.4258(5) 1.0350(5) 0.0416(14) Uani 1 1 d . . . . .
H8A H 0.102015 0.436294 1.081378 0.050 Uiso 1 1 calc R U . . .
H8B H 0.195150 0.487616 0.987864 0.050 Uiso 1 1 calc R U . . .
C9 C 0.0984(4) 0.3430(5) 0.9452(5) 0.0445(14) Uani 1 1 d . . . . .
H9A H 0.057622 0.279796 0.991244 0.053 Uiso 1 1 calc R U . . .
H9B H 0.053401 0.355528 0.891970 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1212(5) 0.2683(5) 0.7655(6) 0.0478(15) Uani 1 1 d . . . . .
H10A H 0.085080 0.293498 0.714356 0.057 Uiso 1 1 calc R U . . .
H10B H 0.071851 0.202048 0.798913 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1951(4) 0.2588(5) 0.6853(5) 0.0441(12) Uani 1 1 d . . . . .
H11A H 0.160992 0.214756 0.612815 0.053 Uiso 1 1 calc R U . . .
H11B H 0.245459 0.325038 0.652948 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3024(5) 0.1941(4) 0.6859(5) 0.0446(14) Uani 1 1 d . . . . .
H12A H 0.357595 0.255254 0.648061 0.054 Uiso 1 1 calc R U . . .
H12B H 0.262869 0.147948 0.617517 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3433(5) 0.1455(4) 0.7717(5) 0.0422(13) Uani 1 1 d . . . . .
H13A H 0.287006 0.085337 0.809741 0.051 Uiso 1 1 calc R U . . .
H13B H 0.382840 0.123872 0.721465 0.051 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 O2 2.506(3) 4_557 ?
La1 O2 2.506(3) . ?
La1 O4 2.771(4) . ?
La1 O4 2.771(4) 4_557 ?
La1 O3 2.874(3) 4_557 ?
La1 O3 2.874(3) . ?
La1 F1 2.286(5) . ?
La1 N1 2.769(4) 4_557 ?
La1 N1 2.769(4) . ?
La1 N2 2.934(4) 4_557 ?
La1 N2 2.934(4) . ?
O2 C1 1.263(6) . ?
O1 C1 1.242(6) . ?
O4 C9 1.448(7) . ?
O4 C10 1.436(7) . ?
O3 C11 1.421(7) . ?
O3 C12 1.408(7) . ?
N1 C2 1.338(6) . ?
N1 C6 1.349(6) . ?
N2 C7 1.481(8) . ?
N2 C8 1.490(6) . ?
N2 C13 1.484(7) 4_557 ?
C1 C2 1.519(6) . ?
C2 C3 1.385(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(8) . ?
C6 C7 1.495(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.477(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.494(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.511(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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
O2 La1 O2 109.01(15) 4_557 . ?
O2 La1 O4 130.13(11) . 4_557 ?
O2 La1 O4 74.61(11) . . ?
O2 La1 O4 74.61(11) 4_557 4_557 ?
O2 La1 O4 130.13(11) 4_557 . ?
O2 La1 O3 62.52(11) . . ?
O2 La1 O3 166.86(11) 4_557 . ?
O2 La1 O3 166.87(11) . 4_557 ?
O2 La1 O3 62.52(11) 4_557 4_557 ?
O2 La1 N1 59.53(10) 4_557 4_557 ?
O2 La1 N1 67.29(11) 4_557 . ?
O2 La1 N1 59.53(10) . . ?
O2 La1 N1 67.29(11) . 4_557 ?
O2 La1 N2 109.46(12) . . ?
O2 La1 N2 109.46(12) 4_557 4_557 ?
O2 La1 N2 71.24(11) . 4_557 ?
O2 La1 N2 71.24(11) 4_557 . ?
O4 La1 O4 141.89(17) 4_557 . ?
O4 La1 O3 102.70(10) 4_557 . ?
O4 La1 O3 59.46(11) . . ?
O4 La1 O3 102.71(10) . 4_557 ?
O4 La1 O3 59.46(11) 4_557 4_557 ?
O4 La1 N2 61.54(11) 4_557 4_557 ?
O4 La1 N2 118.03(12) 4_557 . ?
O4 La1 N2 61.54(11) . . ?
O4 La1 N2 118.04(12) . 4_557 ?
O3 La1 O3 127.63(16) . 4_557 ?
O3 La1 N2 59.13(12) 4_557 . ?
O3 La1 N2 120.29(12) . . ?
O3 La1 N2 120.29(12) 4_557 4_557 ?
O3 La1 N2 59.13(12) . 4_557 ?
F1 La1 O2 125.50(8) . . ?
F1 La1 O2 125.50(8) . 4_557 ?
F1 La1 O4 70.94(8) . 4_557 ?
F1 La1 O4 70.94(8) . . ?
F1 La1 O3 63.81(8) . . ?
F1 La1 O3 63.81(8) . 4_557 ?
F1 La1 N1 140.27(8) . . ?
F1 La1 N1 140.27(8) . 4_557 ?
F1 La1 N2 89.43(10) . 4_557 ?
F1 La1 N2 89.43(10) . . ?
N1 La1 O4 140.95(11) 4_557 . ?
N1 La1 O4 74.07(11) 4_557 4_557 ?
N1 La1 O4 140.95(11) . 4_557 ?
N1 La1 O4 74.07(11) . . ?
N1 La1 O3 107.34(11) . 4_557 ?
N1 La1 O3 112.38(10) 4_557 4_557 ?
N1 La1 O3 112.38(10) . . ?
N1 La1 O3 107.34(11) 4_557 . ?
N1 La1 N1 79.46(16) 4_557 . ?
N1 La1 N2 57.07(13) 4_557 4_557 ?
N1 La1 N2 123.98(12) . 4_557 ?
N1 La1 N2 57.07(13) . . ?
N1 La1 N2 123.98(12) 4_557 . ?
N2 La1 N2 178.9(2) 4_557 . ?
C1 O2 La1 129.4(3) . . ?
C9 O4 La1 114.5(3) . . ?
C10 O4 La1 117.6(3) . . ?
C10 O4 C9 109.4(4) . . ?
C11 O3 La1 114.8(3) . . ?
C12 O3 La1 119.9(3) . . ?
C12 O3 C11 111.1(4) . . ?
C2 N1 La1 117.4(3) . . ?
C2 N1 C6 118.8(4) . . ?
C6 N1 La1 123.4(3) . . ?
C7 N2 La1 108.8(3) . . ?
C7 N2 C8 108.5(5) . . ?
C7 N2 C13 110.0(4) . 4_557 ?
C8 N2 La1 110.0(3) . . ?
C13 N2 La1 111.8(3) 4_557 . ?
C13 N2 C8 107.7(4) 4_557 . ?
O2 C1 C2 115.7(4) . . ?
O1 C1 O2 126.6(5) . . ?
O1 C1 C2 117.6(4) . . ?
N1 C2 C1 114.8(4) . . ?
N1 C2 C3 122.8(4) . . ?
C3 C2 C1 122.3(4) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 121.7(5) . . ?
N1 C6 C7 116.7(5) . . ?
C5 C6 C7 121.6(5) . . ?
N2 C7 C6 111.1(4) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 N2 112.7(5) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
O4 C9 C8 108.8(5) . . ?
O4 C9 H9A 109.9 . . ?
O4 C9 H9B 109.9 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O4 C10 H10A 109.6 . . ?
O4 C10 H10B 109.6 . . ?
O4 C10 C11 110.1(5) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
O3 C11 C10 108.2(4) . . ?
O3 C11 H11A 110.1 . . ?
O3 C11 H11B 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O3 C12 H12A 110.3 . . ?
O3 C12 H12B 110.3 . . ?
O3 C12 C13 107.0(4) . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
N2 C13 C12 112.8(4) 4_557 . ?
N2 C13 H13A 109.0 4_557 . ?
N2 C13 H13B 109.0 4_557 . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?

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 O2 C1 O1 167.0(4) . . . . ?
La1 O2 C1 C2 -15.7(6) . . . . ?
La1 O4 C9 C8 56.1(5) . . . . ?
La1 O4 C10 C11 -46.4(6) . . . . ?
La1 O3 C11 C10 -48.1(5) . . . . ?
La1 O3 C12 C13 45.8(6) . . . . ?
La1 N1 C2 C1 13.6(5) . . . . ?
La1 N1 C2 C3 -170.7(4) . . . . ?
La1 N1 C6 C5 172.4(4) . . . . ?
La1 N1 C6 C7 -9.5(6) . . . . ?
La1 N2 C7 C6 51.1(4) . . . . ?
La1 N2 C8 C9 40.1(5) . . . . ?
O2 C1 C2 N1 -0.9(6) . . . . ?
O2 C1 C2 C3 -176.7(5) . . . . ?
O1 C1 C2 N1 176.7(4) . . . . ?
O1 C1 C2 C3 0.9(7) . . . . ?
O4 C10 C11 O3 62.2(6) . . . . ?
O3 C12 C13 N2 -62.3(7) . . . 4_557 ?
N1 C2 C3 C4 -2.5(8) . . . . ?
N1 C6 C7 N2 -30.7(6) . . . . ?
N2 C8 C9 O4 -65.3(6) . . . . ?
C1 C2 C3 C4 173.0(5) . . . . ?
C2 N1 C6 C5 0.2(7) . . . . ?
C2 N1 C6 C7 178.4(4) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C4 C5 C6 N1 -1.8(8) . . . . ?
C4 C5 C6 C7 -179.8(5) . . . . ?
C5 C6 C7 N2 147.4(5) . . . . ?
C6 N1 C2 C1 -173.8(4) . . . . ?
C6 N1 C2 C3 2.0(7) . . . . ?
C7 N2 C8 C9 159.0(4) . . . . ?
C8 N2 C7 C6 -68.6(5) . . . . ?
C9 O4 C10 C11 -179.3(5) . . . . ?
C10 O4 C9 C8 -169.4(5) . . . . ?
C11 O3 C12 C13 -176.5(4) . . . . ?
C12 O3 C11 C10 171.9(5) . . . . ?
C13 N2 C7 C6 173.9(4) 4_557 . . . ?
C13 N2 C8 C9 -82.0(6) 4_557 . . . ?

_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 0.000 0.000 -0.288 147.5 50.2 ?
2 0.000 0.562 0.167 41.4 11.5 ?
3 0.438 0.438 0.500 41.4 11.5 ?
4 0.562 1.000 0.833 41.4 11.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2024-11-15
_olex2_date_sample_submission    2024-11-15
_olex2_submission_original_sample_id rs141124_1_1
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.024
_oxdiff_exptl_absorpt_empirical_full_min 0.505
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.539(7)
2 0.461(7)

