# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_lacyh2o
_audit_block_doi                 10.5517/ccdc.csd.cc2lp5p5
_database_code_depnum_ccdc_archive 'CCDC 2403637'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_audit_creation_date             2024-11-18
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H9 La N6 O9'
_chemical_formula_sum            'C6 H9 La N6 O9'
_chemical_formula_weight         448.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'La C6 N6 O9 H9'
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'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0793(4)
_cell_length_b                   17.1808(7)
_cell_length_c                   8.5107(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.223(5)
_cell_angle_gamma                90
_cell_volume                     1166.09(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5527
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      79.5280
_cell_measurement_theta_min      5.1200
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.319
_exptl_absorpt_coefficient_mu    29.027
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.112a (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    2.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 -2 22 0.0203
12 0 -14 0.0149
8 -27 -3 0.0137
0 -15 -20 0.0211
-13 -2 -12 0.0271
0 0 0 0.0214
0 0 0 0.0119
0 -11 -1 0.0055
0 11 1 0.0070
5 -2 0 0.0215
-5 0 2 0.0176

_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.012
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
13.0056 -1.9997 22.0092 0.0243 1.3695 4.8995
12.0031 -0.0343 -13.9947 -0.1610 -3.1659 0.0544
7.9883 -27.0078 -2.9809 -2.4601 -1.1693 0.9272
-0.0108 -15.0360 -19.9902 -1.5480 -2.5075 -2.5647
-13.0077 -2.0049 -12.0079 -0.2822 -0.0622 -3.5888
0.1111 -0.1167 0.1477 -0.0091 0.0070 0.0369
-0.0313 -0.0071 0.1003 0.0004 0.0165 0.0082
0.4068 -11.0542 -0.6319 -0.9969 -0.0779 0.0089
-0.4068 11.0542 0.6319 0.9969 0.0779 -0.0089
5.1002 -1.9611 -0.0137 -0.1830 -0.5718 0.7997
-5.0044 0.2677 2.4779 0.0560 0.8862 -0.4600

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            41457
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.464
_diffrn_reflns_theta_min         5.149
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -66.00   0.50    4.00    --  -49.93-139.00 147.00  108
  2  ω    -82.00 -57.00   0.50    4.00    --  -49.93 139.00-152.00   50
  3  ω    -59.00 -34.00   0.50    4.00    --  -49.93 129.00  33.00   50
  4  ω   -118.00 -78.00   0.50    4.00    --  -49.93-129.00 -39.00   80
  5  ω     60.00 101.00   0.50    4.00    --   49.93-139.00 147.00   82
  6  ω     66.00  92.00   0.50    4.00    --   49.93-129.00 -39.00   52
  7  ω   -122.00 -97.00   0.50   20.00    --  -90.00-139.00 147.00   50
  8  ω    -63.00 -37.00   0.50   20.00    --  -90.00 129.00  33.00   52
  9  ω   -112.00 -86.00   0.50   20.00    --  -90.00-129.00 -39.00   52
 10  ω    -82.00 -57.00   0.50   20.00    --  -90.00 139.00-152.00   50
 11  ω    111.00 136.00   0.50   20.00    --  111.50 129.00  33.00   50
 12  ω     82.00 122.00   0.50   20.00    --  111.50-139.00 147.00   80
 13  ω     44.00  76.00   0.50   20.00    --  111.50-129.00 -39.00   64
 14  ω    102.00 135.00   0.50   20.00    --  111.50 139.00-152.00   66
 15  ω   -111.00 -79.00   0.50    4.00    --  -49.93-125.00  30.00   64
 16  ω    -26.00  21.00   0.50    4.00    --  -49.93  19.00 -30.00   94
 17  ω   -104.00 -79.00   0.50    4.00    --  -49.93-125.00-180.00   50
 18  ω    -26.00  20.00   0.50    4.00    --  -49.93  19.00 120.00   92
 19  ω    -24.00  22.00   0.50    4.00    --  -49.93  19.00-120.00   92
 20  ω    -23.00  22.00   0.50    4.00    --  -49.93  19.00  60.00   90
 21  ω    -15.00  25.00   0.50    4.00    --   49.93 -19.00  60.00   80
 22  ω   -118.00 -85.00   0.50   20.00    --  -90.00   0.00-180.00   66
 23  ω     47.00 106.00   0.50   20.00    --  111.50 -94.00   0.00  118
 24  ω     43.00  73.00   0.50   20.00    --  111.50 -94.00  90.00   60
 25  ω     62.00  88.00   0.50   20.00    --  111.50 -77.00 150.00   52
 26  ω     78.00 103.00   0.50   20.00    --  111.50 -94.00  90.00   50
 27  ω     42.00  68.00   0.50   20.00    --  111.50 -61.00 120.00   52
 28  ω    104.00 177.00   0.50   20.00    --  111.50  45.00 -90.00  146
 29  ω     42.00  70.00   0.50   20.00    --  111.50 -61.00   0.00   56
 30  ω     47.00  73.00   0.50   20.00    --  111.50 -77.00 120.00   52
 31  ω     41.00 106.00   0.50   20.00    --  111.50 -94.00 -30.00  130
 32  ω     43.00  68.00   0.50   20.00    --  111.50 -61.00  30.00   50
 33  ω    146.00 171.00   0.50   20.00    --  111.50  15.00 150.00   50
 34  ω     41.00  67.00   0.50   20.00    --  111.50 -77.00-150.00   52
 35  ω     73.00  99.00   0.50   20.00    --  111.50 -94.00  60.00   52
 36  ω    110.00 142.00   0.50   20.00    --  111.50  30.00 120.00   64
 37  ω     99.00 173.00   0.50   20.00    --  111.50  61.00 150.00  148
 38  ω    106.00 137.00   0.50   20.00    --  111.50 125.00  60.00   62
 39  ω     51.00  91.00   0.50   20.00    --  111.50-125.00 -60.00   80
 40  ω    105.00 159.00   0.50   20.00    --  111.50  45.00 -30.00  108
 41  ω     49.00 108.00   0.50   20.00    --  111.50 -78.00 130.28  118
 42  ω     54.00  80.00   0.50   20.00    --  111.50 -77.00  30.00   52
 43  ω    100.00 137.00   0.50   20.00    --  111.50  61.00   0.00   74
 44  ω    153.00 178.00   0.50   20.00    --  111.50  61.00   0.00   50
 45  ω     43.00  78.00   0.50   20.00    --  111.50-125.00  60.00   70
 46  ω     51.00  96.00   0.50   20.00    --  111.50 -77.00-120.00   90
 47  ω     76.00 111.00   0.50   20.00    --  111.50-125.00 -90.00   70
 48  ω     58.00 110.00   0.50   20.00    --  111.50-125.00-120.00  104
 49  ω    118.00 144.00   0.50   20.00    --  111.50 125.00 -90.00   52
 50  ω     53.00  79.00   0.50   20.00    --  111.50 -77.00 -90.00   52
 51  ω     46.00  72.00   0.50   20.00    --  111.50 -77.00 -30.00   52
 52  ω     76.00 102.00   0.50   20.00    --  111.50 -77.00 -30.00   52
 53  ω    150.00 176.00   0.50   20.00    --  111.50  77.00-180.00   52
 54  ω     44.00  91.00   0.50   20.00    --  111.50-125.00 150.00   94
 55  ω     43.00  69.00   0.50   20.00    --  111.50-125.00 -90.00   52
 56  ω     45.00  78.00   0.50   20.00    --  111.50 -77.00 -60.00   66
 57  ω     99.00 137.00   0.50   20.00    --  111.50  77.00-180.00   76
 58  ω     80.00 106.00   0.50   20.00    --  111.50 -94.00 120.00   52
 59  ω    109.00 140.00   0.50   20.00    --  111.50  30.00-120.00   62
 60  ω    147.00 176.00   0.50   20.00    --  111.50  30.00 120.00   58
 61  ω    136.00 178.00   0.50   20.00    --  111.50  15.00  30.00   84
 62  ω     95.00 137.00   0.50   20.00    --  111.50 125.00 -30.00   84
 63  ω    134.00 169.00   0.50   20.00    --  111.50  77.00  30.00   70
 64  ω    145.00 178.00   0.50   20.00    --  111.50  30.00-150.00   66
 65  ω     52.00  96.00   0.50   20.00    --  111.50 -94.00 -60.00   88
 66  ω     73.00 103.00   0.50   20.00    --  111.50 -94.00  30.00   60
 67  ω     45.00  70.00   0.50   20.00    --  111.50 -61.00  90.00   50
 68  ω     86.00 136.00   0.50   20.00    --  111.50 -88.00-118.17  100
 69  ω     43.00  68.00   0.50   20.00    --  111.50 -61.00 150.00   50
 70  ω    -65.00 -38.00   0.50    4.00    --  -49.93 -57.00 120.00   54
 71  ω    -55.00 -30.00   0.50    4.00    --  -49.93 -77.00 120.00   50
 72  ω    -57.00 -32.00   0.50    4.00    --  -49.93 -77.00 -60.00   50
 73  ω    -84.00 -45.00   0.50    4.00    --  -49.93 -39.00  -6.76   78
 74  ω    -72.00 -44.00   0.50    4.00    --  -49.93 -37.00-150.00   56
 75  ω    -76.00 -34.00   0.50    4.00    --  -49.93 -77.00 -30.00   84
 76  ω    -58.00 -32.00   0.50    4.00    --  -49.93 -77.00-150.00   52
 77  ω    -57.00 -31.00   0.50    4.00    --  -49.93 -77.00 -90.00   52
 78  ω    -66.00 -31.00   0.50    4.00    --  -49.93 -77.00-180.00   70
 79  ω    -90.00 -44.00   0.50    4.00    --  -49.93 -37.00 -90.00   92
 80  ω    -58.00 -30.00   0.50    4.00    --  -49.93 -77.00  30.00   56
 81  ω    -67.00 -30.00   0.50    4.00    --  -49.93 -77.00  90.00   74
 82  ω    -60.00 -34.00   0.50    4.00    --  -49.93 -77.00 150.00   52
 83  ω    -57.00 -32.00   0.50    4.00    --  -49.93 -77.00-120.00   50
 84  ω    -64.00 -31.00   0.50    4.00    --  -49.93 -77.00  60.00   66
 85  ω    -61.00 -30.00   0.50    4.00    --  -49.93 -77.00   0.00   62
 86  ω    -64.00 -38.00   0.50    4.00    --  -49.93 -57.00-150.00   52
 87  ω    -65.00 -39.00   0.50    4.00    --  -49.93 -57.00  90.00   52
 88  ω     46.00  78.00   0.50    4.00    --   49.93  19.00 150.00   64
 89  ω     50.00  80.00   0.50    4.00    --   49.93  37.00 -60.00   60
 90  ω   -161.00-136.00   0.50   20.00    --  -90.00 -73.00-164.08   50
 91  ω   -100.00 -74.00   0.50   20.00    --  -90.00 -67.00 -12.47   52
 92  ω    -97.00 -72.00   0.50   20.00    --  -90.00 -74.00 111.29   50
 93  ω    -98.00 -72.00   0.50   20.00    --  -90.00 -73.00-164.08   52
 94  ω    -96.00 -71.00   0.50   20.00    --  -90.00 -75.00-145.35   50
 95  ω    -98.00 -72.00   0.50   20.00    --  -90.00 -74.00 -43.27   52
 96  ω    -98.00 -72.00   0.50   20.00    --  -90.00 -72.00  96.85   52
 97  ω   -103.00 -77.00   0.50   20.00    --  -90.00 -60.00-153.73   52
 98  ω   -102.00 -76.00   0.50   20.00    --  -90.00 -64.00 -34.57   52
 99  ω    -99.00 -74.00   0.50   20.00    --  -90.00 -67.00  36.86   50
100  ω   -159.00-133.00   0.50   20.00    --  -90.00 -75.00 -98.87   52
101  ω    -99.00 -73.00   0.50   20.00    --  -90.00 -71.00-131.11   52
102  ω   -151.00-125.00   0.50   20.00    --  -90.00 -74.00 128.20   52
103  ω    -98.00 -72.00   0.50   20.00    --  -90.00 -74.00 128.20   52
104  ω    -96.00 -70.00   0.50   20.00    --  -90.00 -77.00  90.00   52
105  ω   -100.00 -75.00   0.50   20.00    --  -90.00 -66.00  62.70   50
106  ω    -97.00 -71.00   0.50   20.00    --  -90.00 -75.00-115.64   52
107  ω   -101.00 -75.00   0.50   20.00    --  -90.00 -66.00 156.23   52
108  ω   -100.00 -74.00   0.50   20.00    --  -90.00 -68.00 -80.57   52
109  ω    -96.00 -70.00   0.50   20.00    --  -90.00 -77.00  30.00   52
110  ω    -97.00 -72.00   0.50   20.00    --  -90.00 -73.00  12.09   50
111  ω   -103.00 -77.00   0.50   20.00    --  -90.00 -61.00 134.30   52
112  ω    -96.00 -71.00   0.50   20.00    --  -90.00 -75.00 -98.87   50
113  ω    -97.00 -72.00   0.50   20.00    --  -90.00 -73.00  58.52   50
114  ω    -98.00 -73.00   0.50   20.00    --  -90.00 -71.00 179.13   50
115  ω   -103.00 -77.00   0.50   20.00    --  -90.00 -59.00 112.25   52
116  ω    -96.00 -70.00   0.50   20.00    --  -90.00 -77.00 150.00   52
117  ω   -155.00-129.00   0.50   20.00    --  -90.00 -71.00 179.13   52
118  ω   -100.00 -74.00   0.50   20.00    --  -90.00 -72.00 -56.93   52
119  ω    -97.00 -71.00   0.50   20.00    --  -90.00 -77.00 -60.00   52
120  ω    -98.00 -72.00   0.50   20.00    --  -90.00 -74.00 -81.56   52
121  ω     92.00 117.00   0.50   20.00    --  111.50  77.00-180.00   50
122  ω    106.00 139.00   0.50   20.00    --  111.50  61.00 -60.00   66
123  ω    146.00 172.00   0.50   20.00    --  111.50  77.00  60.00   52
124  ω     93.00 125.00   0.50   20.00    --  111.50  77.00 -90.00   64
125  ω     93.00 127.00   0.50   20.00    --  111.50  77.00  60.00   68
126  ω     98.00 162.00   0.50   20.00    --  111.50  61.00 120.00  128
127  ω    100.00 140.00   0.50   20.00    --  111.50  61.00 -90.00   80
128  ω    153.00 178.00   0.50   20.00    --  111.50  61.00-120.00   50
129  ω    142.00 168.00   0.50   20.00    --  111.50  77.00-180.00   52
130  ω     99.00 139.00   0.50   20.00    --  111.50  61.00-120.00   80
131  ω     92.00 129.00   0.50   20.00    --  111.50  77.00  30.00   74
132  ω     92.00 156.00   0.50   20.00    --  111.50  77.00 -30.00  128
133  ω    132.00 172.00   0.50   20.00    --  111.50  77.00 -60.00   80
134  ω     92.00 118.00   0.50   20.00    --  111.50  77.00 -60.00   52
135  ω    147.00 173.00   0.50   20.00    --  111.50  77.00  90.00   52
136  ω     95.00 130.00   0.50   20.00    --  111.50  77.00  90.00   70
137  ω    129.00 155.00   0.50   20.00    --  111.50  77.00   0.00   52
138  ω     93.00 119.00   0.50   20.00    --  111.50  77.00   0.00   52
139  ω    130.00 156.00   0.50   20.00    --  111.50  77.00-150.00   52
140  ω     41.00  66.00   0.50   20.00    --  111.50 -61.00-180.00   50
141  ω     94.00 127.00   0.50   20.00    --  111.50  77.00-150.00   66
142  ω    100.00 163.00   0.50   20.00    --  111.50  61.00  30.00  126
143  ω    151.00 177.00   0.50   20.00    --  111.50  30.00  60.00   52
144  ω    105.00 131.00   0.50   20.00    --  111.50  45.00 150.00   52
145  ω     41.00  66.00   0.50   20.00    --  111.50 -61.00-150.00   50
146  ω    121.00 174.00   0.50   20.00    --  111.50  45.00-180.00  106
147  ω     44.00  70.00   0.50   20.00    --  111.50-125.00  90.00   52
148  ω     94.00 120.00   0.50   20.00    --  111.50  77.00 150.00   52
149  ω    142.00 174.00   0.50   20.00    --  111.50  77.00 120.00   64
150  ω    101.00 129.00   0.50   20.00    --  111.50  61.00  60.00   56
151  ω     94.00 124.00   0.50   20.00    --  111.50  77.00 120.00   60
152  ω    138.00 164.00   0.50   20.00    --  111.50  61.00-150.00   52
153  ω     98.00 124.00   0.50   20.00    --  111.50  61.00-150.00   52
154  ω    140.00 174.00   0.50   20.00    --  111.50  61.00 -30.00   68
155  ω    100.00 133.00   0.50   20.00    --  111.50  61.00 -30.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0014126000
_diffrn_orient_matrix_UB_12      0.0895571000
_diffrn_orient_matrix_UB_13      0.0100750000
_diffrn_orient_matrix_UB_21      -0.1135009000
_diffrn_orient_matrix_UB_22      -0.0045009000
_diffrn_orient_matrix_UB_23      0.1288838000
_diffrn_orient_matrix_UB_31      0.1561933000
_diffrn_orient_matrix_UB_32      -0.0024897000
_diffrn_orient_matrix_UB_33      0.1300867000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2257
_reflns_number_total             2378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0162
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+0.4704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0389
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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 0.35038(2) 0.54991(2) 0.29141(2) 0.01571(6) Uani 1 1 d . . . . .
O1 O 0.49173(19) 0.57403(9) 0.57345(17) 0.0195(3) Uani 1 1 d . . . . .
O2 O 0.4962(2) 0.82101(9) 0.77145(18) 0.0242(3) Uani 1 1 d . . . . .
O3 O 0.8137(2) 0.63345(9) 1.04169(19) 0.0250(3) Uani 1 1 d . . . . .
O4 O 0.1655(2) 0.64818(9) 0.3803(2) 0.0262(3) Uani 1 1 d . . . . .
O5 O -0.1225(2) 0.83600(9) 0.08601(18) 0.0245(3) Uani 1 1 d . . . . .
O6 O 0.2842(2) 0.90101(9) 0.49950(19) 0.0299(4) Uani 1 1 d . . . . .
O7 O 0.6276(2) 0.52740(11) 0.1926(2) 0.0293(4) Uani 1 1 d . . . . .
H7A H 0.679(5) 0.559(2) 0.161(5) 0.049(11) Uiso 1 1 d . . . . .
H7B H 0.638(5) 0.483(3) 0.140(5) 0.055(10) Uiso 1 1 d . . . . .
O8 O 0.0531(2) 0.51789(11) 0.1687(2) 0.0292(4) Uani 1 1 d . . . . .
H8A H 0.020(4) 0.474(2) 0.189(4) 0.035(8) Uiso 1 1 d . . . . .
H8B H 0.009(6) 0.543(2) 0.126(6) 0.055(14) Uiso 1 1 d . . . . .
O9 O 0.1782(2) 0.48483(10) 0.4928(2) 0.0239(3) Uani 1 1 d . . . . .
H9A H 0.175(5) 0.439(2) 0.485(4) 0.043(10) Uiso 1 1 d . . . . .
H9B H 0.237(8) 0.487(4) 0.574(8) 0.10(2) Uiso 1 1 d . . . . .
N1 N 0.4776(2) 0.69922(10) 0.6648(2) 0.0190(4) Uani 1 1 d . . . . .
N2 N 0.6653(2) 0.72738(10) 0.8956(2) 0.0197(4) Uani 1 1 d . . . . .
H2 H 0.709(4) 0.758(2) 0.964(4) 0.038(8) Uiso 1 1 d . . . . .
N3 N 0.6448(2) 0.59843(10) 0.8097(2) 0.0178(3) Uani 1 1 d . . . . .
N4 N 0.0172(2) 0.74251(11) 0.2362(2) 0.0222(4) Uani 1 1 d . . . . .
H4 H -0.033(4) 0.7108(17) 0.183(3) 0.022(7) Uiso 1 1 d . . . . .
N5 N 0.0829(3) 0.87471(11) 0.2879(2) 0.0230(4) Uani 1 1 d . . . . .
N6 N 0.2269(2) 0.77412(11) 0.4427(2) 0.0216(4) Uani 1 1 d . . . . .
H6 H 0.314(5) 0.757(2) 0.529(4) 0.049(10) Uiso 1 1 d . . . . .
C1 C 0.5372(3) 0.62521(12) 0.6810(2) 0.0164(4) Uani 1 1 d . . . . .
C2 C 0.5426(3) 0.75161(12) 0.7756(2) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.7116(3) 0.65104(12) 0.9192(2) 0.0184(4) Uani 1 1 d . . . . .
C4 C 0.1381(3) 0.71785(13) 0.3541(3) 0.0206(4) Uani 1 1 d . . . . .
C5 C -0.0104(3) 0.82017(13) 0.1992(3) 0.0206(4) Uani 1 1 d . . . . .
C6 C 0.1988(3) 0.85260(13) 0.4114(3) 0.0221(4) 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 O1 2.5216(14) . ?
La1 O1 2.6484(15) 3_666 ?
La1 O2 2.5295(16) 4_575 ?
La1 O4 2.4525(16) . ?
La1 O6 2.5968(16) 4_575 ?
La1 O7 2.5454(19) . ?
La1 O8 2.5213(18) . ?
La1 O9 2.6244(17) . ?
La1 N3 2.6921(17) 3_666 ?
O1 C1 1.280(3) . ?
O2 C2 1.249(3) . ?
O3 C3 1.258(3) . ?
O4 C4 1.231(3) . ?
O5 C5 1.242(3) . ?
O6 C6 1.251(3) . ?
O7 H7A 0.76(4) . ?
O7 H7B 0.90(5) . ?
O8 H8A 0.83(4) . ?
O8 H8B 0.64(5) . ?
O9 H9A 0.79(4) . ?
O9 H9B 0.77(6) . ?
N1 C1 1.359(3) . ?
N1 C2 1.348(3) . ?
N2 H2 0.82(4) . ?
N2 C2 1.369(3) . ?
N2 C3 1.370(3) . ?
N3 C1 1.365(3) . ?
N3 C3 1.348(3) . ?
N4 H4 0.78(3) . ?
N4 C4 1.351(3) . ?
N4 C5 1.381(3) . ?
N5 C5 1.354(3) . ?
N5 C6 1.346(3) . ?
N6 H6 0.98(4) . ?
N6 C4 1.358(3) . ?
N6 C6 1.386(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 O1 66.77(5) . 3_666 ?
O1 La1 O2 77.01(5) . 4_575 ?
O1 La1 O6 148.18(5) . 4_575 ?
O1 La1 O7 92.94(6) . . ?
O1 La1 O9 69.81(5) . . ?
O1 La1 N3 115.61(5) . 3_666 ?
O1 La1 N3 49.23(5) 3_666 3_666 ?
O2 La1 O1 122.48(5) 4_575 3_666 ?
O2 La1 O6 71.20(5) 4_575 4_575 ?
O2 La1 O7 70.55(6) 4_575 . ?
O2 La1 O9 135.94(5) 4_575 . ?
O2 La1 N3 141.05(5) 4_575 3_666 ?
O4 La1 O1 133.96(5) . 3_666 ?
O4 La1 O1 78.38(5) . . ?
O4 La1 O2 74.36(5) . 4_575 ?
O4 La1 O6 91.69(6) . 4_575 ?
O4 La1 O7 144.90(6) . . ?
O4 La1 O8 72.02(6) . . ?
O4 La1 O9 71.29(5) . . ?
O4 La1 N3 142.28(6) . 3_666 ?
O6 La1 O1 133.44(5) 4_575 3_666 ?
O6 La1 O9 135.55(6) 4_575 . ?
O6 La1 N3 90.74(5) 4_575 3_666 ?
O7 La1 O1 68.48(5) . 3_666 ?
O7 La1 O6 77.89(6) . 4_575 ?
O7 La1 O9 137.54(6) . . ?
O7 La1 N3 72.06(6) . 3_666 ?
O8 La1 O1 133.33(6) . . ?
O8 La1 O1 111.41(6) . 3_666 ?
O8 La1 O2 125.90(6) . 4_575 ?
O8 La1 O6 68.79(6) . 4_575 ?
O8 La1 O7 131.31(6) . . ?
O8 La1 O9 66.94(6) . . ?
O8 La1 N3 73.90(6) . 3_666 ?
O9 La1 O1 69.06(5) . 3_666 ?
O9 La1 N3 80.89(5) . 3_666 ?
La1 O1 La1 113.23(5) . 3_666 ?
C1 O1 La1 100.31(12) . 3_666 ?
C1 O1 La1 145.87(13) . . ?
C2 O2 La1 167.47(15) . 4_576 ?
C4 O4 La1 135.57(15) . . ?
C6 O6 La1 142.99(16) . 4_576 ?
La1 O7 H7A 125(3) . . ?
La1 O7 H7B 117(3) . . ?
H7A O7 H7B 110(4) . . ?
La1 O8 H8A 115(2) . . ?
La1 O8 H8B 120(4) . . ?
H8A O8 H8B 125(5) . . ?
La1 O9 H9A 113(3) . . ?
La1 O9 H9B 105(5) . . ?
H9A O9 H9B 97(5) . . ?
C2 N1 C1 117.49(17) . . ?
C2 N2 H2 121(2) . . ?
C2 N2 C3 123.29(19) . . ?
C3 N2 H2 116(2) . . ?
C1 N3 La1 95.89(12) . 3_666 ?
C3 N3 La1 146.23(14) . 3_666 ?
C3 N3 C1 117.52(17) . . ?
C4 N4 H4 117(2) . . ?
C4 N4 C5 122.90(19) . . ?
C5 N4 H4 120(2) . . ?
C6 N5 C5 119.71(19) . . ?
C4 N6 H6 117(2) . . ?
C4 N6 C6 122.01(19) . . ?
C6 N6 H6 121(2) . . ?
O1 C1 N1 120.93(18) . . ?
O1 C1 N3 114.53(18) . . ?
N1 C1 N3 124.53(18) . . ?
O2 C2 N1 122.40(19) . . ?
O2 C2 N2 119.34(19) . . ?
N1 C2 N2 118.25(18) . . ?
O3 C3 N2 118.62(19) . . ?
O3 C3 N3 123.28(19) . . ?
N3 C3 N2 118.09(18) . . ?
O4 C4 N4 121.8(2) . . ?
O4 C4 N6 121.8(2) . . ?
N4 C4 N6 116.34(19) . . ?
O5 C5 N4 117.35(19) . . ?
O5 C5 N5 123.5(2) . . ?
N5 C5 N4 119.1(2) . . ?
O6 C6 N5 121.9(2) . . ?
O6 C6 N6 118.3(2) . . ?
N5 C6 N6 119.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C1 N1 13.8(4) . . . . ?
La1 O1 C1 N1 -176.85(17) 3_666 . . . ?
La1 O1 C1 N3 -167.40(17) . . . . ?
La1 O1 C1 N3 1.97(19) 3_666 . . . ?
La1 O2 C2 N1 82.4(7) 4_576 . . . ?
La1 O2 C2 N2 -98.4(7) 4_576 . . . ?
La1 O4 C4 N4 91.3(3) . . . . ?
La1 O4 C4 N6 -89.1(3) . . . . ?
La1 O6 C6 N5 118.6(2) 4_576 . . . ?
La1 O6 C6 N6 -62.0(3) 4_576 . . . ?
La1 N3 C1 O1 -1.91(19) 3_666 . . . ?
La1 N3 C1 N1 176.85(18) 3_666 . . . ?
La1 N3 C3 O3 -8.2(4) 3_666 . . . ?
La1 N3 C3 N2 172.02(17) 3_666 . . . ?
C1 N1 C2 O2 -179.9(2) . . . . ?
C1 N1 C2 N2 0.8(3) . . . . ?
C1 N3 C3 O3 -179.1(2) . . . . ?
C1 N3 C3 N2 1.1(3) . . . . ?
C2 N1 C1 O1 -174.11(19) . . . . ?
C2 N1 C1 N3 7.2(3) . . . . ?
C2 N2 C3 O3 -173.0(2) . . . . ?
C2 N2 C3 N3 6.8(3) . . . . ?
C3 N2 C2 O2 173.0(2) . . . . ?
C3 N2 C2 N1 -7.8(3) . . . . ?
C3 N3 C1 O1 173.05(18) . . . . ?
C3 N3 C1 N1 -8.2(3) . . . . ?
C4 N4 C5 O5 178.4(2) . . . . ?
C4 N4 C5 N5 -2.5(3) . . . . ?
C4 N6 C6 O6 179.2(2) . . . . ?
C4 N6 C6 N5 -1.4(3) . . . . ?
C5 N4 C4 O4 -176.6(2) . . . . ?
C5 N4 C4 N6 3.8(3) . . . . ?
C5 N5 C6 O6 -177.8(2) . . . . ?
C5 N5 C6 N6 2.8(3) . . . . ?
C6 N5 C5 O5 178.1(2) . . . . ?
C6 N5 C5 N4 -0.9(3) . . . . ?
C6 N6 C4 O4 178.6(2) . . . . ?
C6 N6 C4 N4 -1.9(3) . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.430
_oxdiff_exptl_absorpt_empirical_full_min 0.286
####################################################################### 
# 
# 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_La2(CN2)3
_database_code_depnum_ccdc_archive 'CCDC 2393819'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C3 La2 N6'
_chemical_formula_structural     La2(CN2)3
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C3 La2 N6'
_chemical_formula_weight         397.8859
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
la 20.57800 2.94817 19.59900 0.24448 11.37270 18.77260 3.28719 133.12399
2.14678 -1.40940 9.03760
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01810 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.03110 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,-z
-x,-y,-z
x+1/2,-y,z
x+1/2,y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z+1/2

_cell_length_a                   8.69003(6)
_cell_length_b                   6.88968(5)
_cell_length_c                   10.30517(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.0711(6)
_cell_angle_gamma                90.0000
_cell_volume                     595.764(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_exptl_crystal_density_diffrn    4.436

_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_exptl_crystal_description       powder
_pd_char_particle_morphology     ?
_pd_char_colour                  white

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    108.706
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_source                   'X-ray tube'
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_type           'Cu Kalpha1'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Germanium
_diffrn_measurement_device_type  StadIP
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 PSD
_diffrn_ambient_temperature      298
_diffrn_detector_type            Mythen1K
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7659
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        119.87000
_pd_meas_2theta_range_inc        0.015000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     7
_pd_proc_ls_background_function  numerical
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.0955
_pd_proc_ls_prof_wR_factor       5.2607
_pd_proc_ls_prof_wR_expected     5.1978

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       9.0660
_pd_proc_ls_prof_cwR_factor      9.3454
_pd_proc_ls_prof_cwR_expected    9.2337

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.0244
_pd_proc_ls_prof_echi2           1.0488
_refine_ls_goodness_of_fit_all   1.0121
_refine_ls_shift/su_max          0.0000


#  Items related to LS refinement

_refine_ls_R_I_factor            2.0444
_refine_ls_number_reflns         488
_refine_ls_number_parameters     45
_refine_ls_number_restraints     5

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.0000
_pd_proc_2theta_range_max        119.8700
_pd_proc_2theta_range_inc        0.015000
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
La1 0.40103(7) 0.0013(3) 0.75826(9) 0.0334(4) 1.00000 Uani La
C1 0.25000 0.6768(3) 0.50000 0.0499(7) 1.00000 Uiso C
N1 0.30861(9) -0.31976(17) 0.62372(6) 0.0400(3) 1.00000 Uiso N
C2 0.09333(14) 0.18541(19) 0.53751(6) 0.00000 1.00000 Uiso C
N2 0.13387(9) 0.13140(12) 0.65628(6) 0.0254(2) 1.00000 Uiso N
N3 0.05540(11) 0.23687(15) 0.41792(6) 0.0254(2) 1.00000 Uiso N


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

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 C1 3.4623(20) 1_545 ?
La1 C1 3.3368(14) 7_556 ?
La1 N1 2.623(2) 1_555 ?
La1 N1 2.7875(13) 6_656 ?
La1 N1 2.7413(15) 7_546 ?
La1 C2 3.2819(14) 1_555 ?
La1 C2 3.3135(14) 2_556 ?
La1 C2 3.4058(16) 4_555 ?
La1 C2 3.0062(19) 7_556 ?
La1 N2 2.4554(12) 1_555 ?
La1 N2 2.6721(13) 4_555 ?
La1 N2 2.722(2) 7_556 ?
La1 N3 2.5360(17) 2_556 ?
La1 N3 2.5842(18) 5_545 ?
C1 La1 3.4623(20) 1_565 ?
C1 La1 3.4623(20) 2_566 ?
C1 La1 3.3368(14) 7_556 ?
C1 La1 3.3368(14) 8_554 ?
C1 N1 1.2441(6) 1_565 ?
C1 N1 1.2441(6) 2_566 ?
C1 C2 3.0582(14) 3_566 ?
C1 C2 3.0582(14) 4_565 ?
C1 N3 3.467(2) 1_555 ?
C1 N3 3.467(2) 2_556 ?
C1 N3 3.0463(11) 3_566 ?
C1 N3 3.0463(11) 4_565 ?
N1 La1 2.623(2) 1_555 ?
N1 La1 2.7875(13) 6_646 ?
N1 La1 2.7413(15) 7_546 ?
N1 C1 1.2441(6) 1_545 ?
N1 N1 2.4878(8) 2_556 ?
N1 N1 3.1803(11) 7_546 ?
N1 C2 2.9851(15) 4_555 ?
N1 N2 3.0484(12) 4_555 ?
N1 N2 3.0677(12) 7_546 ?
N1 N3 3.3430(15) 2_546 ?
N1 N3 3.1322(12) 3_556 ?
N1 N3 3.4335(12) 4_555 ?
N1 N3 3.2499(9) 5_545 ?
C2 La1 3.2819(14) 1_555 ?
C2 La1 3.3135(14) 2_556 ?
C2 La1 3.4058(16) 4_455 ?
C2 La1 3.0062(19) 7_556 ?
C2 C1 3.0582(14) 3_566 ?
C2 N1 2.9851(15) 4_455 ?
C2 C2 3.0177(17) 2_556 ?
C2 C2 3.0173(18) 3_556 ?
C2 N2 1.2395(9) 1_555 ?
C2 N2 3.4941(14) 2_556 ?
C2 N2 3.2558(13) 3_556 ?
C2 N3 1.2417(9) 1_555 ?
C2 N3 2.9876(15) 2_556 ?
C2 N3 3.2641(16) 3_556 ?
N2 La1 2.4554(12) 1_555 ?
N2 La1 2.6721(13) 4_455 ?
N2 La1 2.722(2) 7_556 ?
N2 N1 3.0484(12) 4_455 ?
N2 N1 3.0677(12) 7_546 ?
N2 C2 1.2395(9) 1_555 ?
N2 C2 3.4941(14) 2_556 ?
N2 C2 3.2558(13) 3_556 ?
N2 N2 2.9066(10) 7_556 ?
N2 N3 2.4810(9) 1_555 ?
N2 N3 3.0786(13) 2_556 ?
N2 N3 3.0122(13) 3_556 ?
N2 N3 3.0846(11) 8_555 ?
N3 La1 2.5360(17) 2_556 ?
N3 La1 2.5842(18) 5_454 ?
N3 C1 3.467(2) 1_555 ?
N3 C1 3.0463(11) 3_566 ?
N3 N1 3.3430(15) 2_566 ?
N3 N1 3.1322(12) 3_556 ?
N3 N1 3.4335(12) 4_455 ?
N3 N1 3.2499(9) 5_454 ?
N3 C2 1.2417(9) 1_555 ?
N3 C2 2.9876(15) 2_556 ?
N3 C2 3.2641(16) 3_556 ?
N3 N2 2.4810(9) 1_555 ?
N3 N2 3.0786(13) 2_556 ?
N3 N2 3.0122(13) 3_556 ?
N3 N2 3.0846(11) 8_554 ?
N3 N3 3.3653(12) 2_556 ?

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
C1 La1 C1 101.09(4) 1_545 7_556 ?
C1 La1 N1 137.75(7) 1_545 6_656 ?
C1 La1 N1 83.32(5) 1_545 7_546 ?
C1 La1 C2 68.84(6) 1_545 1_555 ?
C1 La1 C2 68.50(6) 1_545 2_556 ?
C1 La1 C2 52.87(5) 1_545 4_555 ?
C1 La1 C2 159.34(8) 1_545 7_556 ?
C1 La1 N2 77.26(6) 1_545 1_555 ?
C1 La1 N2 69.59(5) 1_545 4_555 ?
C1 La1 N2 142.85(9) 1_545 7_556 ?
C1 La1 N3 87.72(8) 1_545 2_556 ?
C1 La1 N3 93.70(5) 1_545 5_545 ?
C1 La1 N1 87.63(6) 7_556 1_555 ?
C1 La1 N1 108.91(6) 7_556 6_656 ?
C1 La1 C2 104.59(5) 7_556 1_555 ?
C1 La1 C2 158.48(5) 7_556 2_556 ?
C1 La1 C2 135.75(5) 7_556 4_555 ?
C1 La1 C2 71.30(7) 7_556 7_556 ?
C1 La1 N2 86.68(5) 7_556 1_555 ?
C1 La1 N2 130.76(5) 7_556 4_555 ?
C1 La1 N2 90.10(7) 7_556 7_556 ?
C1 La1 N3 158.55(7) 7_556 2_556 ?
C1 La1 N3 60.35(5) 7_556 5_545 ?
N1 La1 N1 136.18(7) 1_555 6_656 ?
N1 La1 N1 72.68(6) 1_555 7_546 ?
N1 La1 C2 82.95(7) 1_555 1_555 ?
N1 La1 C2 84.97(7) 1_555 2_556 ?
N1 La1 C2 57.62(6) 1_555 4_555 ?
N1 La1 C2 157.29(8) 1_555 7_556 ?
N1 La1 N2 87.49(7) 1_555 1_555 ?
N1 La1 N2 70.29(6) 1_555 4_555 ?
N1 La1 N2 155.55(9) 1_555 7_556 ?
N1 La1 N3 104.09(8) 1_555 2_556 ?
N1 La1 N3 77.23(6) 1_555 5_545 ?
N1 La1 N1 129.70(6) 6_656 7_546 ?
N1 La1 C2 127.84(5) 6_656 1_555 ?
N1 La1 C2 90.22(4) 6_656 2_556 ?
N1 La1 C2 85.00(5) 6_656 4_555 ?
N1 La1 C2 61.89(6) 6_656 7_556 ?
N1 La1 N2 132.31(6) 6_656 1_555 ?
N1 La1 N2 68.33(5) 6_656 4_555 ?
N1 La1 N2 67.17(6) 6_656 7_556 ?
N1 La1 N3 75.08(5) 6_656 2_556 ?
N1 La1 N3 76.87(6) 6_656 5_545 ?
N1 La1 C2 88.18(5) 7_546 1_555 ?
N1 La1 C2 138.87(6) 7_546 2_556 ?
N1 La1 C2 128.47(6) 7_546 4_555 ?
N1 La1 C2 84.76(7) 7_546 7_556 ?
N1 La1 N2 72.12(5) 7_546 1_555 ?
N1 La1 N2 132.60(6) 7_546 4_555 ?
N1 La1 N2 97.92(7) 7_546 7_556 ?
N1 La1 N3 148.19(7) 7_546 2_556 ?
N1 La1 N3 71.98(6) 7_546 5_545 ?
C2 La1 C2 54.46(4) 1_555 2_556 ?
C2 La1 C2 97.81(6) 1_555 4_555 ?
C2 La1 C2 94.00(5) 1_555 7_556 ?
C2 La1 N2 115.05(6) 1_555 4_555 ?
C2 La1 N2 74.08(6) 1_555 7_556 ?
C2 La1 N3 60.18(6) 1_555 2_556 ?
C2 La1 N3 155.27(7) 1_555 5_545 ?
C2 La1 C2 53.34(5) 2_556 4_555 ?
C2 La1 C2 111.57(5) 2_556 7_556 ?
C2 La1 N2 72.84(5) 2_556 1_555 ?
C2 La1 N2 64.87(5) 2_556 4_555 ?
C2 La1 N2 88.35(6) 2_556 7_556 ?
C2 La1 N3 136.57(6) 2_556 5_545 ?
C2 La1 C2 144.82(7) 4_555 7_556 ?
C2 La1 N2 115.18(6) 4_555 1_555 ?
C2 La1 N2 133.04(7) 4_555 7_556 ?
C2 La1 N3 64.72(6) 4_555 2_556 ?
C2 La1 N3 83.99(5) 4_555 5_545 ?
C2 La1 N2 83.05(5) 7_556 1_555 ?
C2 La1 N2 130.15(7) 7_556 4_555 ?
C2 La1 N3 93.64(6) 7_556 2_556 ?
C2 La1 N3 98.58(7) 7_556 5_545 ?
N2 La1 N2 133.23(6) 1_555 4_555 ?
N2 La1 N2 68.08(6) 1_555 7_556 ?
N2 La1 N3 76.14(6) 1_555 2_556 ?
N2 La1 N3 143.75(7) 1_555 5_545 ?
N2 La1 N2 127.21(7) 4_555 7_556 ?
N2 La1 N3 70.62(6) 4_555 2_556 ?
N2 La1 N3 71.84(6) 4_555 5_545 ?
N2 La1 N3 71.74(7) 7_556 2_556 ?
N2 La1 N3 122.17(8) 7_556 5_545 ?
N3 La1 N3 139.25(8) 2_556 5_545 ?
La1 C1 La1 99.56(6) 1_565 2_566 ?
La1 C1 La1 78.91(7) 1_565 7_556 ?
La1 C1 La1 131.86(7) 1_565 8_554 ?
La1 C1 N1 138.40(10) 1_565 2_566 ?
La1 C1 C2 93.39(5) 1_565 3_566 ?
La1 C1 C2 62.61(5) 1_565 4_565 ?
La1 C1 N3 144.63(8) 1_565 1_555 ?
La1 C1 N3 108.28(8) 1_565 2_556 ?
La1 C1 N3 81.02(5) 1_565 3_566 ?
La1 C1 N3 84.48(5) 1_565 4_565 ?
La1 C1 La1 131.86(7) 2_566 7_556 ?
La1 C1 La1 78.91(7) 2_566 8_554 ?
La1 C1 N1 138.40(10) 2_566 1_565 ?
La1 C1 C2 62.61(5) 2_566 3_566 ?
La1 C1 C2 93.39(5) 2_566 4_565 ?
La1 C1 N3 108.28(8) 2_566 1_555 ?
La1 C1 N3 144.63(8) 2_566 2_556 ?
La1 C1 N3 84.48(5) 2_566 3_566 ?
La1 C1 N3 81.02(5) 2_566 4_565 ?
La1 C1 La1 136.85(5) 7_556 8_554 ?
La1 C1 N1 51.51(7) 7_556 1_565 ?
La1 C1 N1 129.52(9) 7_556 2_566 ?
La1 C1 C2 69.41(5) 7_556 3_566 ?
La1 C1 C2 125.45(6) 7_556 4_565 ?
La1 C1 N3 66.36(5) 7_556 1_555 ?
La1 C1 N3 75.99(5) 7_556 2_556 ?
La1 C1 N3 47.49(4) 7_556 3_566 ?
La1 C1 N3 145.01(6) 7_556 4_565 ?
La1 C1 N1 129.52(9) 8_554 1_565 ?
La1 C1 N1 51.51(7) 8_554 2_566 ?
La1 C1 C2 125.45(6) 8_554 3_566 ?
La1 C1 C2 69.41(5) 8_554 4_565 ?
La1 C1 N3 75.99(5) 8_554 1_555 ?
La1 C1 N3 66.36(5) 8_554 2_556 ?
La1 C1 N3 145.01(6) 8_554 3_566 ?
La1 C1 N3 47.49(4) 8_554 4_565 ?
N1 C1 N1 177.82(8) 1_565 2_566 ?
N1 C1 C2 104.45(8) 1_565 3_566 ?
N1 C1 C2 74.85(8) 1_565 4_565 ?
N1 C1 N3 108.09(8) 1_565 1_555 ?
N1 C1 N3 73.91(8) 1_565 2_556 ?
N1 C1 N3 82.29(7) 1_565 3_566 ?
N1 C1 N3 97.28(7) 1_565 4_565 ?
N1 C1 C2 74.85(8) 2_566 3_566 ?
N1 C1 C2 104.45(8) 2_566 4_565 ?
N1 C1 N3 73.91(8) 2_566 1_555 ?
N1 C1 N3 108.09(8) 2_566 2_556 ?
N1 C1 N3 97.28(7) 2_566 3_566 ?
N1 C1 N3 82.29(7) 2_566 4_565 ?
C2 C1 C2 143.83(7) 3_566 4_565 ?
C2 C1 N3 80.94(6) 3_566 1_555 ?
C2 C1 N3 134.44(7) 3_566 2_556 ?
C2 C1 N3 142.75(6) 3_566 4_565 ?
C2 C1 N3 134.44(7) 4_565 1_555 ?
C2 C1 N3 80.94(6) 4_565 2_556 ?
C2 C1 N3 142.75(6) 4_565 3_566 ?
N3 C1 N3 58.07(5) 1_555 2_556 ?
N3 C1 N3 80.42(5) 1_555 3_566 ?
N3 C1 N3 120.52(6) 1_555 4_565 ?
N3 C1 N3 120.52(6) 2_556 3_566 ?
N3 C1 N3 80.42(5) 2_556 4_565 ?
N3 C1 N3 157.48(6) 3_566 4_565 ?
La1 N1 La1 91.39(10) 1_555 6_646 ?
La1 N1 La1 107.32(10) 1_555 7_546 ?
La1 N1 C1 123.04(13) 1_555 1_545 ?
La1 N1 N1 121.95(8) 1_555 2_556 ?
La1 N1 N1 55.37(6) 1_555 7_546 ?
La1 N1 C2 74.47(7) 1_555 4_555 ?
La1 N1 N2 55.61(6) 1_555 4_555 ?
La1 N1 N2 103.35(9) 1_555 7_546 ?
La1 N1 N3 140.22(10) 1_555 2_546 ?
La1 N1 N3 94.48(6) 1_555 3_556 ?
La1 N1 N3 91.81(6) 1_555 4_555 ?
La1 N1 N3 50.85(6) 1_555 5_545 ?
La1 N1 La1 103.61(5) 6_646 7_546 ?
La1 N1 C1 121.44(8) 6_646 1_545 ?
La1 N1 N1 122.02(5) 6_646 2_556 ?
La1 N1 N1 102.88(6) 6_646 7_546 ?
La1 N1 C2 62.66(6) 6_646 4_555 ?
La1 N1 N2 55.39(5) 6_646 4_555 ?
La1 N1 N2 54.05(4) 6_646 7_546 ?
La1 N1 N3 48.83(5) 6_646 2_546 ?
La1 N1 N3 155.20(6) 6_646 3_556 ?
La1 N1 N3 72.73(5) 6_646 4_555 ?
La1 N1 N3 48.94(4) 6_646 5_545 ?
La1 N1 C1 107.68(9) 7_546 1_545 ?
La1 N1 N1 108.21(6) 7_546 2_556 ?
La1 N1 N1 51.95(5) 7_546 7_546 ?
La1 N1 C2 166.26(8) 7_546 4_555 ?
La1 N1 N2 148.16(7) 7_546 4_555 ?
La1 N1 N2 49.62(4) 7_546 7_546 ?
La1 N1 N3 86.44(6) 7_546 2_546 ?
La1 N1 N3 51.68(5) 7_546 3_556 ?
La1 N1 N3 160.71(6) 7_546 4_555 ?
La1 N1 N3 89.68(5) 7_546 5_545 ?
C1 N1 N1 135.36(6) 1_545 7_546 ?
C1 N1 C2 81.43(8) 1_545 4_555 ?
C1 N1 N2 103.99(7) 1_545 4_555 ?
C1 N1 N2 133.52(8) 1_545 7_546 ?
C1 N1 N3 85.14(11) 1_545 2_546 ?
C1 N1 N3 74.53(6) 1_545 3_556 ?
C1 N1 N3 61.65(5) 1_545 4_555 ?
C1 N1 N3 162.42(5) 1_545 5_545 ?
N1 N1 N1 134.90(5) 2_556 7_546 ?
N1 N1 C2 81.09(5) 2_556 4_555 ?
N1 N1 N2 103.51(4) 2_556 4_555 ?
N1 N1 N2 134.60(5) 2_556 7_546 ?
N1 N1 N3 86.14(5) 2_556 2_546 ?
N1 N1 N3 74.32(4) 2_556 3_556 ?
N1 N1 N3 61.44(4) 2_556 4_555 ?
N1 N1 N3 162.03(4) 2_556 5_545 ?
N1 N1 C2 128.06(6) 7_546 4_555 ?
N1 N1 N2 105.45(4) 7_546 4_555 ?
N1 N1 N2 68.41(4) 7_546 7_546 ?
N1 N1 N3 125.48(5) 7_546 2_546 ?
N1 N1 N3 61.97(3) 7_546 3_556 ?
N1 N1 N3 147.10(5) 7_546 4_555 ?
N1 N1 N3 58.29(3) 7_546 5_545 ?
C2 N1 N2 116.65(6) 4_555 7_546 ?
C2 N1 N3 84.09(6) 4_555 2_546 ?
C2 N1 N3 142.04(7) 4_555 3_556 ?
C2 N1 N3 80.99(4) 4_555 5_545 ?
N2 N1 N2 104.38(5) 4_555 7_546 ?
N2 N1 N3 93.13(5) 4_555 2_546 ?
N2 N1 N3 144.29(5) 4_555 3_556 ?
N2 N1 N3 58.54(3) 4_555 5_545 ?
N2 N1 N3 57.33(4) 7_546 2_546 ?
N2 N1 N3 101.16(4) 7_546 3_556 ?
N2 N1 N3 124.40(5) 7_546 4_555 ?
N2 N1 N3 56.87(3) 7_546 5_545 ?
N3 N1 N3 121.81(6) 2_546 3_556 ?
N3 N1 N3 76.95(4) 2_546 4_555 ?
N3 N1 N3 93.43(4) 2_546 5_545 ?
N3 N1 N3 130.98(5) 3_556 4_555 ?
N3 N1 N3 120.26(4) 3_556 5_545 ?
N3 N1 N3 100.93(4) 4_555 5_545 ?
La1 C2 La1 106.58(5) 1_555 2_556 ?
La1 C2 La1 81.02(4) 1_555 4_455 ?
La1 C2 La1 86.00(7) 1_555 7_556 ?
La1 C2 C1 143.12(5) 1_555 3_566 ?
La1 C2 N1 120.17(6) 1_555 4_455 ?
La1 C2 C2 63.31(5) 1_555 2_556 ?
La1 C2 C2 97.88(5) 1_555 3_556 ?
La1 C2 N2 78.66(4) 1_555 2_556 ?
La1 C2 N2 114.89(4) 1_555 3_556 ?
La1 C2 N3 139.16(9) 1_555 1_555 ?
La1 C2 N3 47.43(5) 1_555 2_556 ?
La1 C2 N3 80.74(5) 1_555 3_556 ?
La1 C2 La1 126.66(5) 2_556 4_455 ?
La1 C2 La1 156.55(8) 2_556 7_556 ?
La1 C2 C1 104.47(6) 2_556 3_566 ?
La1 C2 N1 127.17(6) 2_556 4_455 ?
La1 C2 C2 62.24(5) 2_556 2_556 ?
La1 C2 C2 64.89(5) 2_556 3_556 ?
La1 C2 N2 136.47(9) 2_556 1_555 ?
La1 C2 N2 47.99(4) 2_556 3_556 ?
La1 C2 N3 85.87(5) 2_556 2_556 ?
La1 C2 N3 83.65(5) 2_556 3_556 ?
La1 C2 La1 74.04(7) 4_455 7_556 ?
La1 C2 C1 64.51(5) 4_455 3_566 ?
La1 C2 N1 47.91(5) 4_455 4_455 ?
La1 C2 C2 143.44(7) 4_455 2_556 ?
La1 C2 C2 61.76(5) 4_455 3_556 ?
La1 C2 N2 149.91(5) 4_455 2_556 ?
La1 C2 N2 80.32(4) 4_455 3_556 ?
La1 C2 N3 136.14(10) 4_455 1_555 ?
La1 C2 N3 126.96(6) 4_455 2_556 ?
La1 C2 C1 72.75(5) 7_556 3_566 ?
La1 C2 N1 55.45(5) 7_556 4_455 ?
La1 C2 C2 109.14(7) 7_556 2_556 ?
La1 C2 C2 134.20(9) 7_556 3_556 ?
La1 C2 N2 64.88(11) 7_556 1_555 ?
La1 C2 N2 125.92(6) 7_556 2_556 ?
La1 C2 N2 143.87(8) 7_556 3_556 ?
La1 C2 N3 116.21(10) 7_556 1_555 ?
La1 C2 N3 88.69(6) 7_556 2_556 ?
La1 C2 N3 118.45(8) 7_556 3_556 ?
C1 C2 C2 152.04(6) 3_566 2_556 ?
C1 C2 C2 77.80(7) 3_566 3_556 ?
C1 C2 N2 103.62(8) 3_566 1_555 ?
C1 C2 N2 138.20(5) 3_566 2_556 ?
C1 C2 N2 73.41(5) 3_566 3_556 ?
C1 C2 N3 77.73(7) 3_566 1_555 ?
C1 C2 N3 155.07(5) 3_566 2_556 ?
C1 C2 N3 83.42(6) 3_566 3_556 ?
N1 C2 C2 161.65(7) 4_455 2_556 ?
N1 C2 C2 84.65(6) 4_455 3_556 ?
N1 C2 N2 81.02(8) 4_455 1_555 ?
N1 C2 N2 160.25(5) 4_455 2_556 ?
N1 C2 N2 88.46(5) 4_455 3_556 ?
N1 C2 N3 100.38(8) 4_455 1_555 ?
N1 C2 N3 144.12(6) 4_455 2_556 ?
N1 C2 N3 81.10(5) 4_455 3_556 ?
C2 C2 C2 113.27(7) 2_556 3_556 ?
C2 C2 N2 102.08(9) 2_556 1_555 ?
C2 C2 N2 106.65(6) 2_556 3_556 ?
C2 C2 N3 76.71(9) 2_556 1_555 ?
C2 C2 N3 116.92(7) 2_556 3_556 ?
C2 C2 N2 89.69(8) 3_556 1_555 ?
C2 C2 N2 99.37(6) 3_556 2_556 ?
C2 C2 N3 90.07(10) 3_556 1_555 ?
C2 C2 N3 126.84(7) 3_556 2_556 ?
N2 C2 N2 118.13(8) 1_555 2_556 ?
N2 C2 N2 112.07(7) 1_555 3_556 ?
N2 C2 N3 178.55(10) 1_555 1_555 ?
N2 C2 N3 82.36(8) 1_555 2_556 ?
N2 C2 N3 67.34(7) 1_555 3_556 ?
N2 C2 N2 88.36(4) 2_556 3_556 ?
N2 C2 N3 60.50(7) 2_556 1_555 ?
N2 C2 N3 109.74(5) 2_556 3_556 ?
N2 C2 N3 67.70(7) 3_556 1_555 ?
N2 C2 N3 127.32(5) 3_556 2_556 ?
N3 C2 N3 96.64(8) 1_555 2_556 ?
N3 C2 N3 112.43(9) 1_555 3_556 ?
N3 C2 N3 120.68(6) 2_556 3_556 ?
La1 N2 La1 115.80(5) 1_555 4_455 ?
La1 N2 La1 111.92(10) 1_555 7_556 ?
La1 N2 N1 161.62(6) 1_555 4_455 ?
La1 N2 N1 58.26(5) 1_555 7_546 ?
La1 N2 C2 121.77(10) 1_555 1_555 ?
La1 N2 C2 64.97(5) 1_555 2_556 ?
La1 N2 C2 111.89(6) 1_555 3_556 ?
La1 N2 N2 60.32(6) 1_555 7_556 ?
La1 N2 N3 121.10(6) 1_555 1_555 ?
La1 N2 N3 53.11(5) 1_555 2_556 ?
La1 N2 N3 101.20(6) 1_555 3_556 ?
La1 N2 N3 97.62(6) 1_555 8_555 ?
La1 N2 La1 91.80(10) 4_455 7_556 ?
La1 N2 N1 54.10(5) 4_455 4_455 ?
La1 N2 N1 57.62(4) 4_455 7_546 ?
La1 N2 C2 116.18(11) 4_455 1_555 ?
La1 N2 C2 163.12(7) 4_455 2_556 ?
La1 N2 C2 67.13(5) 4_455 3_556 ?
La1 N2 N2 113.39(6) 4_455 7_556 ?
La1 N2 N3 116.63(6) 4_455 1_555 ?
La1 N2 N3 168.87(7) 4_455 2_556 ?
La1 N2 N3 52.58(5) 4_455 3_556 ?
La1 N2 N3 52.76(5) 4_455 8_555 ?
La1 N2 N1 57.44(6) 7_556 4_455 ?
La1 N2 N1 114.96(9) 7_556 7_546 ?
La1 N2 C2 90.77(12) 7_556 1_555 ?
La1 N2 C2 103.60(7) 7_556 2_556 ?
La1 N2 C2 136.13(9) 7_556 3_556 ?
La1 N2 N2 51.60(5) 7_556 7_556 ?
La1 N2 N3 91.32(7) 7_556 1_555 ?
La1 N2 N3 92.27(7) 7_556 2_556 ?
La1 N2 N3 139.97(10) 7_556 3_556 ?
La1 N2 N3 51.33(6) 7_556 8_555 ?
N1 N2 N1 110.34(5) 4_455 7_546 ?
N1 N2 C2 75.30(8) 4_455 1_555 ?
N1 N2 C2 129.73(6) 4_455 2_556 ?
N1 N2 C2 79.68(5) 4_455 3_556 ?
N1 N2 N2 107.31(4) 4_455 7_556 ?
N1 N2 N3 76.00(4) 4_455 1_555 ?
N1 N2 N3 136.07(5) 4_455 2_556 ?
N1 N2 N3 84.33(5) 4_455 3_556 ?
N1 N2 N3 64.00(3) 4_455 8_555 ?
N1 N2 C2 152.84(9) 7_546 1_555 ?
N1 N2 C2 119.51(5) 7_546 2_556 ?
N1 N2 C2 86.58(4) 7_546 3_556 ?
N1 N2 N2 87.18(5) 7_546 7_556 ?
N1 N2 N3 152.46(5) 7_546 1_555 ?
N1 N2 N3 111.34(5) 7_546 2_556 ?
N1 N2 N3 64.62(4) 7_546 3_556 ?
N1 N2 N3 65.83(4) 7_546 8_555 ?
C2 N2 C2 57.62(8) 1_555 2_556 ?
C2 N2 C2 67.93(9) 1_555 3_556 ?
C2 N2 N2 117.22(8) 1_555 7_556 ?
C2 N2 N3 74.12(8) 1_555 2_556 ?
C2 N2 N3 90.34(10) 1_555 3_556 ?
C2 N2 N3 134.76(8) 1_555 8_555 ?
C2 N2 C2 96.56(6) 2_556 3_556 ?
C2 N2 N2 82.12(4) 2_556 7_556 ?
C2 N2 N3 57.02(4) 2_556 1_555 ?
C2 N2 N3 110.58(6) 2_556 3_556 ?
C2 N2 N3 143.64(5) 2_556 8_555 ?
C2 N2 N2 171.95(6) 3_556 7_556 ?
C2 N2 N3 67.81(5) 3_556 1_555 ?
C2 N2 N3 115.92(6) 3_556 2_556 ?
C2 N2 N3 119.79(5) 3_556 8_555 ?
N2 N2 N3 117.25(4) 7_556 1_555 ?
N2 N2 N3 61.97(4) 7_556 2_556 ?
N2 N2 N3 151.80(5) 7_556 3_556 ?
N2 N2 N3 61.76(4) 7_556 8_555 ?
N3 N2 N3 73.62(4) 1_555 2_556 ?
N3 N2 N3 90.23(5) 1_555 3_556 ?
N3 N2 N3 135.47(5) 1_555 8_555 ?
N3 N2 N3 126.30(6) 2_556 3_556 ?
N3 N2 N3 123.72(5) 2_556 8_555 ?
N3 N2 N3 103.86(5) 3_556 8_555 ?
La1 N3 La1 98.33(11) 2_556 5_454 ?
La1 N3 C1 125.45(10) 2_556 1_555 ?
La1 N3 C1 128.81(7) 2_556 3_566 ?
La1 N3 N1 111.67(9) 2_556 2_566 ?
La1 N3 N1 110.61(7) 2_556 3_556 ?
La1 N3 N1 141.46(7) 2_556 4_455 ?
La1 N3 N1 55.98(5) 2_556 5_454 ?
La1 N3 C2 118.51(10) 2_556 1_555 ?
La1 N3 C2 72.38(6) 2_556 2_556 ?
La1 N3 C2 70.65(6) 2_556 3_556 ?
La1 N3 N2 117.88(6) 2_556 1_555 ?
La1 N3 N2 50.75(5) 2_556 2_556 ?
La1 N3 N2 56.80(5) 2_556 3_556 ?
La1 N3 N2 56.94(6) 2_556 8_554 ?
La1 N3 N3 92.42(6) 2_556 2_556 ?
La1 N3 C1 71.25(6) 5_454 1_555 ?
La1 N3 C1 72.16(6) 5_454 3_566 ?
La1 N3 N1 54.29(5) 5_454 2_566 ?
La1 N3 N1 56.33(5) 5_454 3_556 ?
La1 N3 N1 88.38(6) 5_454 4_455 ?
La1 N3 N1 51.92(6) 5_454 5_454 ?
La1 N3 C2 142.47(12) 5_454 1_555 ?
La1 N3 C2 121.47(7) 5_454 2_556 ?
La1 N3 C2 123.98(9) 5_454 3_556 ?
La1 N3 N2 143.17(8) 5_454 1_555 ?
La1 N3 N2 110.60(7) 5_454 2_556 ?
La1 N3 N2 105.87(9) 5_454 3_556 ?
La1 N3 N2 55.40(5) 5_454 8_554 ?
La1 N3 N3 127.41(6) 5_454 2_556 ?
C1 N3 C1 99.58(6) 1_555 3_566 ?
C1 N3 N1 106.57(5) 1_555 3_556 ?
C1 N3 N1 92.71(5) 1_555 4_455 ?
C1 N3 N1 119.62(6) 1_555 5_454 ?
C1 N3 C2 91.19(13) 1_555 1_555 ?
C1 N3 C2 69.64(7) 1_555 2_556 ?
C1 N3 C2 158.56(9) 1_555 3_556 ?
C1 N3 N2 91.34(3) 1_555 1_555 ?
C1 N3 N2 82.14(6) 1_555 2_556 ?
C1 N3 N2 176.28(8) 1_555 3_556 ?
C1 N3 N2 75.60(5) 1_555 8_554 ?
C1 N3 N3 60.96(5) 1_555 2_556 ?
C1 N3 N1 102.70(5) 3_566 2_566 ?
C1 N3 N1 82.60(3) 3_566 5_454 ?
C1 N3 C2 78.80(8) 3_566 1_555 ?
C1 N3 C2 155.45(6) 3_566 2_556 ?
C1 N3 C2 74.31(6) 3_566 3_556 ?
C1 N3 N2 79.47(4) 3_566 1_555 ?
C1 N3 N2 177.15(5) 3_566 2_556 ?
C1 N3 N2 77.13(5) 3_566 3_556 ?
C1 N3 N2 126.29(4) 3_566 8_554 ?
C1 N3 N3 134.00(4) 3_566 2_556 ?
N1 N3 N1 101.18(5) 2_566 3_556 ?
N1 N3 N1 103.05(5) 2_566 4_455 ?
N1 N3 N1 99.18(5) 2_566 5_454 ?
N1 N3 C2 112.14(10) 2_566 1_555 ?
N1 N3 C2 75.35(5) 2_566 2_556 ?
N1 N3 C2 177.00(7) 2_566 3_556 ?
N1 N3 N2 112.30(5) 2_566 1_555 ?
N1 N3 N2 79.73(5) 2_566 2_556 ?
N1 N3 N2 157.67(6) 2_566 3_556 ?
N1 N3 N2 56.84(4) 2_566 8_554 ?
N1 N3 N3 73.85(4) 2_566 2_556 ?
N1 N3 N1 59.74(3) 3_556 5_454 ?
N1 N3 C2 100.72(9) 3_556 1_555 ?
N1 N3 C2 176.21(7) 3_556 2_556 ?
N1 N3 C2 76.06(5) 3_556 3_556 ?
N1 N3 N2 101.35(4) 3_556 1_555 ?
N1 N3 N2 158.25(5) 3_556 2_556 ?
N1 N3 N2 69.72(4) 3_556 3_556 ?
N1 N3 N2 105.76(5) 3_556 8_554 ?
N1 N3 N3 156.35(5) 3_556 2_556 ?
N1 N3 N1 103.27(4) 4_455 5_454 ?
N1 N3 C2 58.78(8) 4_455 1_555 ?
N1 N3 C2 134.60(6) 4_455 2_556 ?
N1 N3 C2 74.19(5) 4_455 3_556 ?
N1 N3 N2 59.48(4) 4_455 1_555 ?
N1 N3 N2 157.18(5) 4_455 2_556 ?
N1 N3 N2 84.80(4) 4_455 3_556 ?
N1 N3 N2 143.76(5) 4_455 8_554 ?
N1 N3 N3 113.39(5) 4_455 2_556 ?
N1 N3 C2 146.31(7) 5_454 1_555 ?
N1 N3 C2 121.95(5) 5_454 2_556 ?
N1 N3 C2 80.50(4) 5_454 3_556 ?
N1 N3 N2 146.43(4) 5_454 1_555 ?
N1 N3 N2 98.55(4) 5_454 2_556 ?
N1 N3 N2 58.52(4) 5_454 3_556 ?
N1 N3 N2 57.46(3) 5_454 8_554 ?
N1 N3 N3 143.33(4) 5_454 2_556 ?
C2 N3 C2 79.43(10) 1_555 2_556 ?
C2 N3 C2 67.57(9) 1_555 3_556 ?
C2 N3 N2 98.95(9) 1_555 2_556 ?
C2 N3 N2 89.88(8) 1_555 3_556 ?
C2 N3 N2 152.82(8) 1_555 8_554 ?
C2 N3 N3 61.86(8) 1_555 2_556 ?
C2 N3 C2 107.38(7) 2_556 3_556 ?
C2 N3 N2 78.83(5) 2_556 1_555 ?
C2 N3 N2 114.06(6) 2_556 3_556 ?
C2 N3 N2 73.74(4) 2_556 8_554 ?
C2 N3 N2 67.46(5) 3_556 1_555 ?
C2 N3 N2 103.27(6) 3_556 2_556 ?
C2 N3 N2 124.81(6) 3_556 8_554 ?
C2 N3 N3 108.19(6) 3_556 2_556 ?
N2 N3 N2 98.26(5) 1_555 2_556 ?
N2 N3 N2 89.77(4) 1_555 3_556 ?
N2 N3 N2 152.28(5) 1_555 8_554 ?
N2 N3 N3 61.36(4) 1_555 2_556 ?
N2 N3 N2 101.21(5) 2_556 3_556 ?
N2 N3 N2 56.28(4) 2_556 8_554 ?
N2 N3 N3 45.02(3) 2_556 2_556 ?
N2 N3 N2 104.84(5) 3_556 8_554 ?
N2 N3 N3 122.59(5) 3_556 2_556 ?
N2 N3 N3 91.01(4) 8_554 2_556 ?
####################################################################### 
# 
# 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_laisoce
_database_code_depnum_ccdc_archive 'CCDC 2409323'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_audit_creation_date             2024-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H11 La N3 O8, C3 H2 N3 O3, H2 O'
_chemical_formula_sum            'C6 H15 La N6 O12'
_chemical_formula_weight         502.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'La C6 N6 O12 H15'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.3215(3)
_cell_length_b                   11.0993(6)
_cell_length_c                   11.8544(5)
_cell_angle_alpha                66.312(5)
_cell_angle_beta                 88.178(3)
_cell_angle_gamma                75.768(4)
_cell_volume                     736.20(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      77.2360
_cell_measurement_theta_min      4.4850
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.442
_exptl_absorpt_coefficient_mu    23.237
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.112a (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    2.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -1 1 0.0183
-4 1 0 0.0165
0 1 8 0.0261
0 -2 -8 0.0185
0 6 -1 0.0080
0 -6 1 0.0040
-2 -6 -5 0.0092
2 7 4 0.0237
3 0 -4 0.0110
-2 3 6 0.0234
-3 -5 0 0.0122
0 4 8 0.0262
2 4 6 0.0265

_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.013
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
3.5634 -1.3233 0.8928 -0.5547 -0.2093 0.8053
-3.5950 1.4199 -0.4755 0.5120 0.1934 -0.8369
0.0928 1.4613 7.5195 -0.8545 -0.3177 -0.4110
0.4207 -1.6823 -7.5427 0.7916 0.2939 0.5358
-0.1569 5.8410 -1.0990 0.1928 0.9408 -0.2788
0.3831 -5.8601 0.8155 -0.1888 -0.9203 0.3427
-2.1496 -6.3273 -5.0579 0.7896 -0.6069 0.0907
2.3649 6.6496 3.6100 -0.6490 0.7608 0.0089
3.3154 0.3105 -4.2877 0.0787 0.3980 0.9140
-2.2913 3.2597 5.7286 -0.3401 0.0425 -0.9394
-3.2018 -5.2568 0.1022 0.3422 -0.8307 -0.4392
0.4042 4.1654 7.5356 -0.8726 0.0859 -0.4809
2.4797 3.6609 6.2624 -0.9896 0.1311 0.0598

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.102
_diffrn_reflns_theta_min         4.084
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -24.00   0.50    5.00    --  -49.71  97.00 -93.00   76
  2  ω     -5.00  20.00   0.50    5.00    --  -49.71  97.00 -93.00   50
  3  ω   -122.00 -96.00   0.50   25.00    --  -85.75 -97.00 157.00   52
  4  ω    119.00 144.00   0.50   25.00    --  107.25  97.00 -93.00   50
  5  ω     80.00 105.00   0.50   25.00    --  107.25 -97.00 157.00   50
  6  ω     47.00  72.00   0.50   25.00    --  107.25 -97.00 157.00   50
  7  ω    -28.00  -2.00   0.50    5.00    --    4.00 110.00 156.71   52
  8  ω    -25.00   0.00   0.50    5.00    --    8.00 107.00 -92.07   50
  9  ω    -25.00   0.00   0.50    5.00    --    8.00 107.00  64.61   50
 10  ω      0.00  33.00   0.50    5.00    --   20.00  94.00-123.04   66
 11  ω     -5.00  20.00   0.50    5.00    --   24.00  99.00 151.93   50
 12  ω     -1.00  24.00   0.50    5.00    --   28.00  98.00 104.82   50
 13  ω      6.00  31.00   0.50    5.00    --   32.00  92.00  -2.30   50
 14  ω    -59.00 -30.00   0.50    5.00    --  -49.71 -77.00 150.00   58
 15  ω    -58.00 -32.00   0.50    5.00    --  -49.71 -77.00 -30.00   52
 16  ω   -108.00 -82.00   0.50    5.00    --  -49.71 -77.00 -30.00   52
 17  ω    -55.00  21.00   0.50    5.00    --  -49.71  57.00-120.00  152
 18  ω    -56.00 -30.00   0.50    5.00    --  -49.71 -77.00   0.00   52
 19  ω    -58.00 -32.00   0.50    5.00    --  -49.71 -77.00  60.00   52
 20  ω     30.00  56.00   0.50    5.00    --   49.71  77.00 -30.00   52
 21  ω     32.00  58.00   0.50    5.00    --   49.71  77.00-180.00   52
 22  ω     69.00  97.00   0.50    5.00    --   49.71  77.00-180.00   56
 23  ω     -3.00  77.00   0.50    5.00    --   49.71 -97.00 157.00  160
 24  ω    -83.00 -37.00   0.50    5.00    --  -56.00 -77.00-149.53   92
 25  ω   -106.00 -79.00   0.50    5.00    --  -56.00 -77.00 -86.67   54
 26  ω    -73.00 -36.00   0.50    5.00    --  -56.00 -77.00 -86.67   74
 27  ω     38.00  70.00   0.50    5.00    --   56.00  74.00 101.51   64
 28  ω    -68.00 -42.00   0.50    5.00    --  -60.00 -73.00 133.25   52
 29  ω    -66.00 -40.00   0.50    5.00    --  -60.00 -77.00 -37.91   52
 30  ω    -70.00 -44.00   0.50    5.00    --  -60.00 -74.00 110.11   52
 31  ω     41.00  67.00   0.50    5.00    --   60.00  77.00  34.52   52
 32  ω    -78.00 -44.00   0.50    5.00    --  -64.00 -77.00  94.74   68
 33  ω    -79.00 -51.00   0.50    5.00    --  -64.00 -66.00-115.51   56
 34  ω    -73.00 -48.00   0.50    5.00    --  -68.00 -77.00  -6.22   50
 35  ω    -80.00 -54.00   0.50    5.00    --  -68.00 -66.00  39.67   52
 36  ω    -82.00 -50.00   0.50    5.00    --  -68.00 -75.00-173.66   64
 37  ω    -84.00 -57.00   0.50    5.00    --  -76.00 -75.00  45.85   54
 38  ω    -84.00 -58.00   0.50    5.00    --  -76.00 -73.00  85.46   52
 39  ω    -85.00 -59.00   0.50    5.00    --  -76.00 -73.00-127.31   52
 40  ω    -98.00 -64.00   0.50   25.00    --  -80.00 -68.00 141.46   68
 41  ω   -108.00 -64.00   0.50   25.00    --  -80.00 -73.00 -38.95   88
 42  ω   -150.00-123.00   0.50   25.00    --  -80.00 -73.00 -38.95   54
 43  ω    -87.00 -61.00   0.50   25.00    --  -80.00 -75.00 141.42   52
 44  ω    -92.00 -67.00   0.50   25.00    --  -85.75 -74.00 -14.52   50
 45  ω    -99.00 -72.00   0.50   25.00    --  -85.75 -65.00  -4.57   54
 46  ω   -129.00 -67.00   0.50   25.00    --  -85.75 -74.00-130.07  124
 47  ω   -105.00 -70.00   0.50   25.00    --  -85.75 -71.00 -81.23   70
 48  ω    -94.00 -68.00   0.50   25.00    --  -85.75 -72.00  30.13   52
 49  ω    -97.00 -72.00   0.50   25.00    --  -85.75 -63.00  30.14   50
 50  ω    -91.00 -66.00   0.50   25.00    --  -85.75 -77.00-180.00   50
 51  ω   -106.00 -70.00   0.50   25.00    --  -85.75 -67.00  91.17   72
 52  ω   -125.00 -66.00   0.50   25.00    --  -85.75 -76.00 130.15  118
 53  ω    -91.00 -66.00   0.50   25.00    --  -85.75 -77.00 -60.00   50
 54  ω    -99.00 -67.00   0.50   25.00    --  -85.75 -75.00-146.46   64
 55  ω   -156.00-130.00   0.50   25.00    --  -85.75 -75.00-146.46   52
 56  ω   -101.00 -70.00   0.50   25.00    --  -85.75 -71.00 165.46   62
 57  ω   -129.00-104.00   0.50   25.00    --  -85.75 -75.00-146.46   50
 58  ω    -92.00 -66.00   0.50   25.00    --  -85.75 -77.00 -90.00   52
 59  ω    -72.00 -47.00   0.50   25.00    --  -85.75  97.00 -93.00   50
 60  ω   -116.00 -67.00   0.50   25.00    --  -85.75 -74.00 -54.76   98
 61  ω    -96.00 -67.00   0.50   25.00    --  -85.75 -77.00  60.00   58
 62  ω    -92.00 -66.00   0.50   25.00    --  -85.75 -77.00  30.00   52
 63  ω    -98.00 -70.00   0.50   25.00    --  -85.75 -72.00  74.91   56
 64  ω    142.00 172.00   0.50   25.00    --  107.25  77.00  90.00   60
 65  ω     75.00 112.00   0.50   25.00    --  107.25-125.00-150.00   74
 66  ω     91.00 122.00   0.50   25.00    --  107.25  77.00  90.00   62
 67  ω     90.00 124.00   0.50   25.00    --  107.25  77.00  30.00   68
 68  ω    149.00 174.00   0.50   25.00    --  107.25  77.00 -90.00   50
 69  ω     39.00  64.00   0.50   25.00    --  107.25 -77.00-150.00   50
 70  ω     92.00 118.00   0.50   25.00    --  107.25  77.00 -90.00   52
 71  ω     41.00  67.00   0.50   25.00    --  107.25 -86.00-164.59   52
 72  ω    100.00 127.00   0.50   25.00    --  107.25  61.00-150.00   54
 73  ω     91.00 145.00   0.50   25.00    --  107.25  77.00  60.00  108
 74  ω     79.00 104.00   0.50   25.00    --  107.25 -94.00   0.00   50
 75  ω     42.00  69.00   0.50   25.00    --  107.25 -94.00   0.00   54
 76  ω    148.00 174.00   0.50   25.00    --  107.25  61.00 150.00   52
 77  ω    103.00 135.00   0.50   25.00    --  107.25  61.00 150.00   64
 78  ω     40.00  92.00   0.50   25.00    --  107.25 -94.00-120.00  104
 79  ω     98.00 124.00   0.50   25.00    --  107.25  61.00-180.00   52
 80  ω    106.00 151.00   0.50   25.00    --  107.25 125.00 -60.00   90
 81  ω     64.00 105.00   0.50   25.00    --  107.25 -94.00 -90.00   82
 82  ω    140.00 176.00   0.50   25.00    --  107.25  30.00-120.00   72
 83  ω    106.00 132.00   0.50   25.00    --  107.25  30.00-120.00   52
 84  ω     83.00 112.00   0.50   25.00    --  107.25-125.00  90.00   58
 85  ω    146.00 178.00   0.50   25.00    --  107.25  30.00 -90.00   64
 86  ω    104.00 167.00   0.50   25.00    --  107.25  15.00 150.00  126
 87  ω    146.00 176.00   0.50   25.00    --  107.25  45.00  30.00   60
 88  ω    101.00 130.00   0.50   25.00    --  107.25  45.00  30.00   58
 89  ω    105.00 140.00   0.50   25.00    --  107.25  30.00 -90.00   70
 90  ω     37.00  67.00   0.50   25.00    --  107.25 -61.00 150.00   60
 91  ω    122.00 156.00   0.50   25.00    --  107.25 125.00  30.00   68
 92  ω    139.00 172.00   0.50   25.00    --  107.25  45.00-180.00   66
 93  ω    123.00 173.00   0.50   25.00    --  107.25  45.00 -60.00  100
 94  ω     74.00 105.00   0.50   25.00    --  107.25 -77.00  60.00   62
 95  ω    104.00 134.00   0.50   25.00    --  107.25  45.00-180.00   60
 96  ω     39.00  66.00   0.50   25.00    --  107.25 -77.00  60.00   54
 97  ω     86.00 127.00   0.50   25.00    --  107.25 -80.00-113.90   82
 98  ω     37.00  68.00   0.50   25.00    --  107.25 -61.00   0.00   62
 99  ω     60.00  86.00   0.50   25.00    --  107.25 -94.00 150.00   52
100  ω     40.00  67.00   0.50   25.00    --  107.25-125.00  90.00   54
101  ω    138.00 176.00   0.50   25.00    --  107.25  77.00-120.00   76
102  ω     39.00  68.00   0.50   25.00    --  107.25 -80.00-113.90   58
103  ω     88.00 117.00   0.50   25.00    --  107.25  77.00-120.00   58
104  ω    104.00 130.00   0.50   25.00    --  107.25  30.00  60.00   52
105  ω    136.00 178.00   0.50   25.00    --  107.25  61.00   0.00   84
106  ω    124.00 150.00   0.50   25.00    --  107.25 125.00  60.00   52
107  ω     91.00 158.00   0.50   25.00    --  107.25  77.00 -60.00  134
108  ω     94.00 120.00   0.50   25.00    --  107.25  61.00-120.00   52
109  ω     40.00  69.00   0.50   25.00    --  107.25 -61.00 -60.00   58
110  ω     95.00 121.00   0.50   25.00    --  107.25  61.00 120.00   52
111  ω    131.00 178.00   0.50   25.00    --  107.25  61.00  60.00   94
112  ω    101.00 144.00   0.50   25.00    --  107.25  45.00   0.00   86
113  ω     98.00 126.00   0.50   25.00    --  107.25  61.00  60.00   56
114  ω    149.00 175.00   0.50   25.00    --  107.25 125.00 120.00   52
115  ω    103.00 128.00   0.50   25.00    --  107.25  30.00 -60.00   50
116  ω     96.00 122.00   0.50   25.00    --  107.25  61.00   0.00   52
117  ω    110.00 137.00   0.50   25.00    --  107.25 125.00 120.00   54
118  ω     74.00  99.00   0.50   25.00    --  107.25   0.00 -60.00   50
119  ω     89.00 141.00   0.50   25.00    --  107.25  77.00-180.00  104
120  ω     93.00 131.00   0.50   25.00    --  107.25 -86.00-164.59   76
121  ω     36.00  76.00   0.50   25.00    --  107.25 -94.00 -60.00   80
122  ω     44.00  70.00   0.50   25.00    --  107.25 -77.00  30.00   52
123  ω     50.00  88.00   0.50   25.00    --  107.25 -77.00  90.00   76
124  ω     43.00  69.00   0.50   25.00    --  107.25-125.00-150.00   52
125  ω     75.00 100.00   0.50   25.00    --  107.25 -94.00-180.00   50
126  ω     42.00  68.00   0.50   25.00    --  107.25-125.00  30.00   52
127  ω     87.00 112.00   0.50   25.00    --  107.25-125.00  30.00   50
128  ω    127.00 153.00   0.50   25.00    --  107.25 125.00-120.00   52
129  ω     37.00  92.00   0.50   25.00    --  107.25 -94.00  60.00  110
130  ω     37.00  63.00   0.50   25.00    --  107.25 -61.00-180.00   52
131  ω    153.00 178.00   0.50   25.00    --  107.25  61.00 -30.00   50
132  ω     88.00 151.00   0.50   25.00    --  107.25  77.00 120.00  126
133  ω     95.00 129.00   0.50   25.00    --  107.25  61.00 -30.00   68
134  ω     88.00 113.00   0.50   25.00    --  107.25  77.00-150.00   50
135  ω    142.00 167.00   0.50   25.00    --  107.25  77.00  30.00   50
136  ω     36.00  62.00   0.50   25.00    --  107.25 -61.00  60.00   52
137  ω    -72.00 -47.00   0.50   25.00    --  -85.75  97.00 -93.00   50
138  ω     81.00 106.00   0.50   25.00    --  107.25 -94.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1241067000
_diffrn_orient_matrix_UB_12      0.0082765000
_diffrn_orient_matrix_UB_13      -0.1137131000
_diffrn_orient_matrix_UB_21      0.0140873000
_diffrn_orient_matrix_UB_22      0.1480508000
_diffrn_orient_matrix_UB_23      -0.0711978000
_diffrn_orient_matrix_UB_31      0.2190276000
_diffrn_orient_matrix_UB_32      -0.0507791000
_diffrn_orient_matrix_UB_33      -0.0474903000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2695
_reflns_number_total             2883
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.112a (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         1.300
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.075
_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)+(0.0621P)²+0.6955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N1-H1
 0.8 with sigma of 0.02
 O8-H8A
 0.8 with sigma of 0.02
 H7-O8
 2.9 with sigma of 0.02
 O12-H12B
 0.8 with sigma of 0.02
 N4-H4
 0.8 with sigma of 0.02
 N6-H6
 0.8 with sigma of 0.02
 N2-H2
 0.8 with sigma of 0.02
 O7-H7
 0.75 with sigma of 0.02
3.a Rotating group:
 O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B)
;
_atom_sites_solution_hydrogens   difmap
_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 0.39559(4) 0.48502(2) 0.35522(2) 0.02590(11) Uani 1 1 d . . . . .
O1 O 0.3791(5) 0.7476(3) 0.2589(3) 0.0289(6) Uani 1 1 d . . . . .
O2 O 0.1465(6) 1.1521(3) 0.2915(3) 0.0305(7) Uani 1 1 d . . . . .
O3 O 0.4016(6) 0.7603(3) 0.6327(3) 0.0319(7) Uani 1 1 d . . . . .
O7 O 0.2777(5) 0.4931(3) 0.5496(3) 0.0270(6) Uani 1 1 d D . . . .
O8 O -0.0016(6) 0.6302(3) 0.2964(3) 0.0372(8) Uani 1 1 d D . . . .
H8A H -0.053127 0.709538 0.262558 0.056 Uiso 1 1 d DR U . . .
H8B H -0.095806 0.609261 0.343043 0.056 Uiso 1 1 d R U . . .
O9 O 0.1241(5) 0.3230(3) 0.4245(3) 0.0315(7) Uani 1 1 d . . . . .
H9A H 0.138197 0.269415 0.489698 0.047 Uiso 1 1 d R U . . .
H9B H 0.138829 0.274406 0.372346 0.047 Uiso 1 1 d R U . . .
O10 O 0.2648(6) 0.4631(3) 0.1647(3) 0.0363(7) Uani 1 1 d . . . . .
H10A H 0.248174 0.541018 0.099164 0.054 Uiso 1 1 d R U . . .
H10B H 0.367818 0.405455 0.146003 0.054 Uiso 1 1 d R U . . .
O11 O 0.6826(6) 0.5252(3) 0.1943(3) 0.0375(7) Uani 1 1 d . . . . .
H11A H 0.640485 0.584656 0.114700 0.056 Uiso 1 1 d R U . . .
H11B H 0.802027 0.545799 0.206581 0.056 Uiso 1 1 d R U . . .
N1 N 0.2761(6) 0.9511(3) 0.2733(3) 0.0233(7) Uani 1 1 d D . . . .
H1 H 0.257(8) 0.984(4) 0.2009(19) 0.016(11) Uiso 1 1 d D . . . .
N2 N 0.2720(6) 0.9581(3) 0.4652(3) 0.0248(7) Uani 1 1 d D . . . .
H2 H 0.243(11) 0.984(6) 0.519(4) 0.047(18) Uiso 1 1 d D . . . .
N3 N 0.4037(6) 0.7479(3) 0.4495(3) 0.0263(7) Uani 1 1 d . . . . .
C1 C 0.3550(7) 0.8113(4) 0.3266(4) 0.0236(8) Uani 1 1 d . . . . .
C2 C 0.2255(7) 1.0286(4) 0.3392(4) 0.0245(8) Uani 1 1 d . . . . .
C3 C 0.3597(7) 0.8198(4) 0.5184(4) 0.0249(8) Uani 1 1 d . . . . .
O4 O 0.1942(5) 1.0826(3) 0.6310(3) 0.0295(6) Uani 1 1 d . . . . .
O5 O 0.1911(5) 1.0708(3) 1.0191(3) 0.0305(7) Uani 1 1 d . . . . .
O6 O 0.4789(6) 0.6867(3) 0.9584(3) 0.0328(7) Uani 1 1 d . . . . .
N4 N 0.3280(6) 0.8851(4) 0.7955(3) 0.0272(7) Uani 1 1 d D . . . .
H4 H 0.350(8) 0.859(5) 0.743(4) 0.025(13) Uiso 1 1 d D . . . .
N5 N 0.1859(6) 1.0892(3) 0.8206(3) 0.0258(7) Uani 1 1 d . . . . .
N6 N 0.3316(6) 0.8787(4) 0.9902(3) 0.0269(7) Uani 1 1 d D . . . .
H6 H 0.353(9) 0.834(5) 1.062(2) 0.027(13) Uiso 1 1 d D . . . .
C4 C 0.2331(7) 1.0231(4) 0.7467(4) 0.0238(8) Uani 1 1 d . . . . .
C5 C 0.2322(7) 1.0174(4) 0.9441(4) 0.0244(8) Uani 1 1 d . . . . .
C6 C 0.3849(7) 0.8086(4) 0.9184(4) 0.0249(8) Uani 1 1 d . . . . .
O12 O -0.0206(6) 0.6715(4) -0.0122(3) 0.0446(9) Uani 1 1 d D . . . .
H12A H -0.065618 0.745276 -0.006226 0.067 Uiso 1 1 d R U . . .
H12B H -0.036628 0.694357 -0.084839 0.067 Uiso 1 1 d DR U . . .
H7 H 0.193(7) 0.556(4) 0.542(3) 0.043(18) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 La1 3.8804(4) 2_666 ?
La1 O1 2.645(3) . ?
La1 O3 2.657(3) 2_666 ?
La1 O7 2.493(3) 2_666 ?
La1 O7 2.428(3) . ?
La1 O8 2.570(3) . ?
La1 O9 2.663(3) . ?
La1 O10 2.550(3) . ?
La1 O11 2.574(4) . ?
La1 N3 2.723(3) 2_666 ?
La1 C3 3.096(4) 2_666 ?
O1 C1 1.250(5) . ?
O2 C2 1.227(5) . ?
O3 C3 1.249(5) . ?
O7 H7 0.74(2) . ?
O8 H8A 0.7914 . ?
O8 H8B 0.8114 . ?
O9 H9A 0.7537 . ?
O9 H9B 0.9601 . ?
O10 H10A 0.8851 . ?
O10 H10B 0.8842 . ?
O11 H11A 0.9087 . ?
O11 H11B 0.8730 . ?
N1 H1 0.786(19) . ?
N1 C1 1.381(5) . ?
N1 C2 1.357(5) . ?
N2 H2 0.79(2) . ?
N2 C2 1.380(5) . ?
N2 C3 1.374(5) . ?
N3 C1 1.346(5) . ?
N3 C3 1.335(5) . ?
O4 C4 1.262(5) . ?
O5 C5 1.243(5) . ?
O6 C6 1.231(5) . ?
N4 H4 0.78(2) . ?
N4 C4 1.378(5) . ?
N4 C6 1.365(5) . ?
N5 C4 1.337(5) . ?
N5 C5 1.356(5) . ?
N6 H6 0.79(2) . ?
N6 C5 1.390(5) . ?
N6 C6 1.352(6) . ?
O12 H12A 0.8292 . ?
O12 H12B 0.7964 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 La1 80.70(6) . 2_666 ?
O1 La1 O3 146.73(10) . 2_666 ?
O1 La1 O9 139.26(10) . . ?
O1 La1 N3 139.69(10) . 2_666 ?
O1 La1 C3 152.96(11) . 2_666 ?
O3 La1 La1 107.45(7) 2_666 2_666 ?
O3 La1 O9 70.01(10) 2_666 . ?
O3 La1 N3 48.95(10) 2_666 2_666 ?
O3 La1 C3 23.53(10) 2_666 2_666 ?
O7 La1 La1 38.53(8) . 2_666 ?
O7 La1 La1 37.36(7) 2_666 2_666 ?
O7 La1 O1 91.34(10) . . ?
O7 La1 O1 74.07(10) 2_666 . ?
O7 La1 O3 92.80(10) 2_666 2_666 ?
O7 La1 O3 115.41(10) . 2_666 ?
O7 La1 O7 75.90(12) . 2_666 ?
O7 La1 O8 77.45(11) . . ?
O7 La1 O8 133.22(10) 2_666 . ?
O7 La1 O9 76.40(10) . . ?
O7 La1 O9 136.45(10) 2_666 . ?
O7 La1 O10 142.26(11) . . ?
O7 La1 O10 141.83(11) 2_666 . ?
O7 La1 O11 146.76(11) . . ?
O7 La1 O11 71.91(10) 2_666 . ?
O7 La1 N3 67.31(10) 2_666 2_666 ?
O7 La1 N3 68.86(10) . 2_666 ?
O7 La1 C3 81.02(10) 2_666 2_666 ?
O7 La1 C3 92.68(10) . 2_666 ?
O8 La1 La1 107.69(8) . 2_666 ?
O8 La1 O1 68.87(10) . . ?
O8 La1 O3 133.49(10) . 2_666 ?
O8 La1 O9 70.56(10) . . ?
O8 La1 O11 120.03(11) . . ?
O8 La1 N3 133.94(11) . 2_666 ?
O8 La1 C3 138.01(11) . 2_666 ?
O9 La1 La1 108.57(7) . 2_666 ?
O9 La1 N3 71.64(10) . 2_666 ?
O9 La1 C3 67.45(10) . 2_666 ?
O10 La1 La1 179.04(8) . 2_666 ?
O10 La1 O1 99.63(10) . . ?
O10 La1 O3 71.78(10) . 2_666 ?
O10 La1 O8 73.27(11) . . ?
O10 La1 O9 71.79(11) . . ?
O10 La1 O11 70.39(11) . . ?
O10 La1 N3 117.70(10) . 2_666 ?
O10 La1 C3 93.41(11) . 2_666 ?
O11 La1 La1 108.90(8) . 2_666 ?
O11 La1 O1 72.22(11) . . ?
O11 La1 O3 74.66(11) . 2_666 ?
O11 La1 O9 134.39(11) . . ?
O11 La1 N3 105.11(11) . 2_666 ?
O11 La1 C3 90.32(11) . 2_666 ?
N3 La1 La1 61.74(7) 2_666 2_666 ?
N3 La1 C3 25.49(11) 2_666 2_666 ?
C3 La1 La1 85.93(8) 2_666 2_666 ?
C1 O1 La1 120.0(3) . . ?
C3 O3 La1 98.4(2) . 2_666 ?
La1 O7 La1 104.11(12) . 2_666 ?
La1 O7 H7 114(3) . . ?
La1 O7 H7 103(4) 2_666 . ?
La1 O8 H8A 132.6 . . ?
La1 O8 H8B 119.7 . . ?
H8A O8 H8B 99.7 . . ?
La1 O9 H9A 118.9 . . ?
La1 O9 H9B 108.1 . . ?
H9A O9 H9B 105.5 . . ?
La1 O10 H10A 110.2 . . ?
La1 O10 H10B 109.9 . . ?
H10A O10 H10B 103.9 . . ?
La1 O11 H11A 119.8 . . ?
La1 O11 H11B 122.0 . . ?
H11A O11 H11B 101.1 . . ?
C1 N1 H1 116(3) . . ?
C2 N1 H1 121(3) . . ?
C2 N1 C1 123.6(3) . . ?
C2 N2 H2 129(5) . . ?
C3 N2 H2 108(5) . . ?
C3 N2 C2 122.0(3) . . ?
C1 N3 La1 147.2(3) . 2_666 ?
C3 N3 La1 93.1(2) . 2_666 ?
C3 N3 C1 119.4(3) . . ?
O1 C1 N1 118.8(4) . . ?
O1 C1 N3 122.0(4) . . ?
N3 C1 N1 119.1(4) . . ?
O2 C2 N1 123.2(4) . . ?
O2 C2 N2 122.0(4) . . ?
N1 C2 N2 114.8(3) . . ?
O3 C3 La1 58.1(2) . 2_666 ?
O3 C3 N2 119.8(4) . . ?
O3 C3 N3 119.3(4) . . ?
N2 C3 La1 173.7(3) . 2_666 ?
N3 C3 La1 61.4(2) . 2_666 ?
N3 C3 N2 120.9(4) . . ?
C4 N4 H4 111(4) . . ?
C6 N4 H4 126(4) . . ?
C6 N4 C4 123.5(4) . . ?
C4 N5 C5 118.6(4) . . ?
C5 N6 H6 122(4) . . ?
C6 N6 H6 115(4) . . ?
C6 N6 C5 123.6(4) . . ?
O4 C4 N4 117.3(4) . . ?
O4 C4 N5 122.4(4) . . ?
N5 C4 N4 120.4(4) . . ?
O5 C5 N5 122.6(4) . . ?
O5 C5 N6 117.8(4) . . ?
N5 C5 N6 119.6(4) . . ?
O6 C6 N4 121.9(4) . . ?
O6 C6 N6 123.9(4) . . ?
N6 C6 N4 114.2(4) . . ?
H12A O12 H12B 101.4 . . ?

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
La1 O1 C1 N1 -159.0(3) . . . . ?
La1 O1 C1 N3 21.1(6) . . . . ?
La1 O3 C3 N2 -173.0(3) 2_666 . . . ?
La1 O3 C3 N3 6.1(5) 2_666 . . . ?
La1 N3 C1 O1 13.5(8) 2_666 . . . ?
La1 N3 C1 N1 -166.5(4) 2_666 . . . ?
La1 N3 C3 O3 -5.9(4) 2_666 . . . ?
La1 N3 C3 N2 173.2(4) 2_666 . . . ?
C1 N1 C2 O2 -176.7(4) . . . . ?
C1 N1 C2 N2 3.9(6) . . . . ?
C1 N3 C3 La1 -175.4(4) . . . 2_666 ?
C1 N3 C3 O3 178.8(4) . . . . ?
C1 N3 C3 N2 -2.1(6) . . . . ?
C2 N1 C1 O1 173.9(4) . . . . ?
C2 N1 C1 N3 -6.1(6) . . . . ?
C2 N2 C3 O3 179.1(4) . . . . ?
C2 N2 C3 N3 0.1(7) . . . . ?
C3 N2 C2 O2 179.8(4) . . . . ?
C3 N2 C2 N1 -0.9(6) . . . . ?
C3 N3 C1 O1 -175.1(4) . . . . ?
C3 N3 C1 N1 5.0(6) . . . . ?
C4 N4 C6 O6 -176.5(4) . . . . ?
C4 N4 C6 N6 2.7(6) . . . . ?
C4 N5 C5 O5 -179.1(4) . . . . ?
C4 N5 C5 N6 1.6(6) . . . . ?
C5 N5 C4 O4 179.7(4) . . . . ?
C5 N5 C4 N4 -0.4(6) . . . . ?
C5 N6 C6 O6 177.7(4) . . . . ?
C5 N6 C6 N4 -1.5(6) . . . . ?
C6 N4 C4 O4 178.0(4) . . . . ?
C6 N4 C4 N5 -1.9(7) . . . . ?
C6 N6 C5 O5 -179.9(4) . . . . ?
C6 N6 C5 N5 -0.6(6) . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.695
_oxdiff_exptl_absorpt_empirical_full_min 0.476
